Database
stringclasses 1
value | Reduced Formula
stringlengths 1
22
| CIF
stringlengths 841
6.86k
| Bandgap (eV)
stringlengths 3
5
| norm_Bandgap
stringlengths 3
22
|
|---|---|---|---|---|
MP | Ca5Zr3F22 | data_[Ca10Zr6F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.5181]
_cell_length_b [10.1411]
_cell_length_c [10.0685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Ca5Zr3F22]
_chemical_formula_sum '[Ca10 Zr6 F44]'
_cell_volume [767.6403]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2397 0.2884 0.7523 1
Ca Ca1 2 0.0000 0.0000 0.5376 1
Ca Ca2 2 0.0000 0.0000 0.9782 1
Ca Ca3 2 0.0000 0.5000 0.0552 1
Zr Zr4 4 0.2478 0.2121 0.2238 1
Zr Zr5 2 0.0000 0.5000 0.4612 1
F F6 4 0.0053 0.1955 0.1213 1
F F7 4 0.0154 0.6572 0.8776 1
F F8 4 0.0595 0.8518 0.7082 1
F F9 4 0.0655 0.1502 0.3704 1
F F10 4 0.0827 0.6171 0.6281 1
F F11 4 0.0878 0.3888 0.2881 1
F F12 4 0.2202 0.0096 0.1692 1
F F13 4 0.2216 0.6103 0.3948 1
F F14 4 0.2245 0.3936 0.5330 1
F F15 4 0.2404 0.1127 0.8941 1
F F16 4 0.2411 0.8519 0.9316 1
] | 5.303 | 0.5849972421400993 |
MP | YBO3 | data_[Y4B4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [8.6717]
_cell_length_b [6.7794]
_cell_length_c [4.1241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [YBO3]
_chemical_formula_sum '[Y4 B4 O12]'
_cell_volume [242.4510]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.0000 0.0522 1
B B1 4 0.2500 0.3716 0.1302 1
O O2 8 0.1042 0.3297 0.0054 1
O O3 4 0.2500 0.4674 0.4256 1
] | 4.598 | 0.5072255929398787 |
MP | Ti6In2Si2P12O49 | data_[Ti18In6Si6P36O147]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
In 1.7800 1.5500 0.9400
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.5871]
_cell_length_b [8.5871]
_cell_length_c [45.2240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti6In2Si2P12O49]
_chemical_formula_sum '[Ti18 In6 Si6 P36 O147]'
_cell_volume [2887.9909]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 6 0.0000 0.0000 0.0695 1
Ti Ti1 6 0.0000 0.0000 0.2440 1
Ti Ti2 6 0.0000 0.0000 0.3440 1
In In3 6 0.0000 0.0000 0.1729 1
Si Si4 6 0.0000 0.0000 0.4644 1
P P5 18 0.0009 0.2861 0.2929 1
P P6 18 0.0012 0.2945 0.1224 1
O O7 18 0.0025 0.1874 0.9534 1
O O8 18 0.0033 0.1880 0.0960 1
O O9 18 0.0134 0.1820 0.4509 1
O O10 18 0.0296 0.2002 0.2640 1
O O11 18 0.0366 0.1905 0.7901 1
O O12 18 0.0394 0.2365 0.1522 1
O O13 18 0.0546 0.8464 0.3679 1
O O14 18 0.0573 0.8501 0.6819 1
O O15 3 -0.0000 0.0000 0.5000 1
] | 2.634 | 0.2905681191395477 |
MP | Fe2P2H9NO11 | data_[Fe8P8H36N4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9341]
_cell_length_b [9.8068]
_cell_length_c [12.3738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.8552]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe2P2H9NO11]
_chemical_formula_sum '[Fe8 P8 H36 N4 O44]'
_cell_volume [951.8096]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2079 0.2351 0.3105 1
Fe Fe1 4 0.4862 0.5433 0.3708 1
P P2 4 0.1521 0.5416 0.3542 1
P P3 4 0.3351 0.1806 0.6277 1
H H4 4 0.0002 0.2311 0.9936 1
H H5 4 0.0598 0.6366 0.6421 1
H H6 4 0.1704 0.7231 0.1691 1
H H7 4 0.1710 0.6480 0.8982 1
H H8 4 0.1832 0.6399 0.5885 1
H H9 4 0.3179 0.5847 0.0420 1
H H10 4 0.3314 0.5211 0.8867 1
H H11 4 0.4148 0.0275 0.3133 1
H H12 4 0.4656 0.7043 0.5280 1
N N13 4 0.1055 0.6957 0.6015 1
O O14 4 0.0151 0.6443 0.3198 1
O O15 4 0.0702 0.0995 0.7889 1
O O16 4 0.2058 0.2183 0.6538 1
O O17 4 0.2351 0.1684 0.4722 1
O O18 4 0.2509 0.5935 0.3016 1
O O19 4 0.2755 0.5266 0.5137 1
O O20 4 0.2956 0.6383 0.9649 1
O O21 4 0.3332 0.0523 0.3307 1
O O22 4 0.4172 0.0380 0.6934 1
O O23 4 0.4386 0.1413 0.9396 1
O O24 4 0.4812 0.2141 0.1924 1
] | 2.569 | 0.2833976833976834 |
MP | Te6MoI3 | data_[Te48Mo8I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.0729]
_cell_length_b [16.7828]
_cell_length_c [17.4671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0376]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te6MoI3]
_chemical_formula_sum '[Te48 Mo8 I24]'
_cell_volume [3206.5841]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.0097 0.1129 0.8589 1
Te Te1 4 0.0544 0.0172 0.3529 1
Te Te2 4 0.0616 0.5422 0.3252 1
Te Te3 4 0.1260 0.6344 0.8215 1
Te Te4 4 0.1382 0.1583 0.6100 1
Te Te5 4 0.1773 0.2484 0.2538 1
Te Te6 4 0.3119 0.5042 0.2458 1
Te Te7 4 0.3500 0.0889 0.8896 1
Te Te8 4 0.3838 0.6156 0.6744 1
Te Te9 4 0.4280 0.2108 0.1739 1
Te Te10 4 0.4603 0.7338 0.1466 1
Te Te11 4 0.4871 0.1339 0.6473 1
Mo Mo12 4 0.1291 0.0909 0.7508 1
Mo Mo13 4 0.3601 0.1566 0.7494 1
I I14 4 0.1322 0.7041 0.2153 1
I I15 4 0.1781 0.0621 0.0369 1
I I16 4 0.2021 0.5471 0.0449 1
I I17 4 0.2870 0.2110 0.4544 1
I I18 4 0.3261 0.6767 0.4739 1
I I19 4 0.3752 0.0539 0.2919 1
] | 1.02 | 0.11252068394925539 |
MP | Na2VO3 | data_[Na8V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.0923]
_cell_length_b [6.3767]
_cell_length_c [4.9852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Na2VO3]
_chemical_formula_sum '[Na8 V4 O12]'
_cell_volume [352.6130]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1657 0.1656 0.5096 1
V V1 4 0.0000 0.3294 0.0428 1
O O2 8 0.1389 0.1998 0.9884 1
O O3 4 0.0000 0.3869 0.4190 1
] | 1.741 | 0.19205736348593494 |
MP | MgH2 | data_[Mg4H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.5114]
_cell_length_b [5.4282]
_cell_length_c [4.9231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [MgH2]
_chemical_formula_sum '[Mg4 H8]'
_cell_volume [120.5621]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.3297 0.2500 1
H H1 8 0.2273 0.3913 0.5795 1
] | 3.628 | 0.4002206287920574 |
MP | Na3NiO2 | data_[Na12Ni4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [5.5409]
_cell_length_b [5.5409]
_cell_length_c [12.1810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Na3NiO2]
_chemical_formula_sum '[Na12 Ni4 O8]'
_cell_volume [373.9746]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0200 0.4782 0.1239 1
Na Na1 4 0.0495 0.0495 0.5000 1
Ni Ni2 4 0.0042 0.9958 0.2500 1
O O3 8 0.2212 0.2335 0.7400 1
] | 1.714 | 0.18907887479316052 |
MP | CeAsO3 | data_[Ce2As2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.4095]
_cell_length_b [5.3294]
_cell_length_c [6.1859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CeAsO3]
_chemical_formula_sum '[Ce2 As2 O6]'
_cell_volume [140.2000]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.3370 0.7500 0.7020 1
As As1 2 0.0794 0.7500 0.1414 1
O O2 4 0.1948 0.5009 0.3445 1
O O3 2 0.3363 0.2500 0.8845 1
] | 0.061 | 0.0067291781577495866 |
MP | LiMnAlO4 | data_[Li4Mn4Al4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_322]
_cell_length_a [5.7484]
_cell_length_b [5.7484]
_cell_length_c [8.0522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [95]
_chemical_formula_structural [LiMnAlO4]
_chemical_formula_sum '[Li4 Mn4 Al4 O16]'
_cell_volume [266.0828]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2275 0.0000 1
Mn Mn1 4 0.2338 0.5000 0.2500 1
Al Al2 4 0.2562 0.2562 0.6250 1
O O3 8 0.0073 0.2676 0.2600 1
O O4 8 0.2639 0.4885 0.0105 1
] | 1.632 | 0.1800330943188086 |
MP | Li4Cr3Sn3(TeO8)2 | data_[Li8Cr6Sn6Te4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.8860]
_cell_length_b [6.2496]
_cell_length_c [10.1465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6143]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Cr3Sn3(TeO8)2]
_chemical_formula_sum '[Li8 Cr6 Sn6 Te4 O32]'
_cell_volume [690.0164]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0047 0.0000 0.0109 1
Li Li1 2 0.0063 0.0000 0.5037 1
Li Li2 2 0.1664 0.5000 0.5913 1
Li Li3 2 0.3271 0.0000 0.1045 1
Cr Cr4 4 0.0845 0.2512 0.2867 1
Cr Cr5 2 0.1675 0.0000 0.7907 1
Sn Sn6 4 0.4156 0.2485 0.7847 1
Sn Sn7 2 0.3334 0.5000 0.2872 1
Te Te8 2 0.1518 0.5000 0.0197 1
Te Te9 2 0.3245 0.0000 0.5080 1
O O10 4 0.0701 0.2459 0.9129 1
O O11 4 0.2356 0.2709 0.1693 1
O O12 4 0.2646 0.2248 0.6478 1
O O13 4 0.4297 0.2675 0.3957 1
O O14 2 0.0030 0.0000 0.6873 1
O O15 2 0.0037 0.0000 0.1912 1
O O16 2 0.0201 0.5000 0.1611 1
O O17 2 0.1559 0.0000 0.4012 1
O O18 2 0.1650 0.5000 0.3881 1
O O19 2 0.3343 0.0000 0.8921 1
O O20 2 0.3479 0.5000 0.8927 1
O O21 2 0.4881 0.0000 0.6685 1
] | 1.112 | 0.12266960838389411 |
MP | Na3MoO4 | data_[Na6Mo2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.4659]
_cell_length_b [6.2168]
_cell_length_c [5.6642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Na3MoO4]
_chemical_formula_sum '[Na6 Mo2 O8]'
_cell_volume [262.8984]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2442 0.1718 0.0042 1
Na Na1 2 0.0000 0.3408 0.4997 1
Mo Mo2 2 0.0000 0.6752 0.0145 1
O O3 4 0.2154 0.8046 0.9202 1
O O4 2 0.0000 0.3901 0.9056 1
O O5 2 0.0000 0.6920 0.3444 1
] | 1.371 | 0.15124103695532268 |
MP | BrO2F | data_[Br4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.3683]
_cell_length_b [5.3766]
_cell_length_c [6.6990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4761]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [BrO2F]
_chemical_formula_sum '[Br4 O8 F4]'
_cell_volume [296.6017]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Br Br0 4 0.4882 0.2653 0.7486 1
O O1 4 0.3195 0.1065 0.6321 1
O O2 4 0.4636 0.4625 0.1300 1
F F3 4 0.1074 0.3991 0.1257 1
] | 2.898 | 0.31969111969111974 |
MP | Na2MgPO4F | data_[Na16Mg8P8O32F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.2790]
_cell_length_b [13.8758]
_cell_length_c [11.8027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Na2MgPO4F]
_chemical_formula_sum '[Na16 Mg8 P8 O32 F8]'
_cell_volume [864.5501]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2399 0.2534 0.1712 1
Na Na1 8 0.2436 0.1232 0.9192 1
Mg Mg2 8 0.2214 0.0128 0.6760 1
P P3 8 0.2081 0.3825 0.9125 1
O O4 8 0.0832 0.3985 0.6072 1
O O5 8 0.1458 0.0366 0.3475 1
O O6 8 0.2109 0.2174 0.3688 1
O O7 8 0.2343 0.1086 0.5414 1
F F8 4 0.0000 0.1228 0.7500 1
F F9 4 0.0000 0.4119 0.2500 1
] | 4.736 | 0.5224489795918368 |
MP | Li11Mn6O16 | data_[Li22Mn12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.2360]
_cell_length_b [8.2907]
_cell_length_c [8.6323]
_cell_angle_alpha [89.5441]
_cell_angle_beta [89.7876]
_cell_angle_gamma [89.8868]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li11Mn6O16]
_chemical_formula_sum '[Li22 Mn12 O32]'
_cell_volume [589.4145]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0048 0.2499 0.2510 1
Li Li1 1 0.0067 0.2371 0.7544 1
Li Li2 1 0.1534 0.5926 0.3505 1
Li Li3 1 0.2358 0.2398 0.9950 1
Li Li4 1 0.2427 0.0025 0.7922 1
Li Li5 1 0.2497 0.7425 0.0068 1
Li Li6 1 0.2666 0.7433 0.5174 1
Li Li7 1 0.3084 0.4414 0.1785 1
Li Li8 1 0.4385 0.9396 0.5879 1
Li Li9 1 0.5038 0.4972 0.5057 1
Li Li10 1 0.5060 0.2587 0.2335 1
Li Li11 1 0.5136 0.7284 0.7883 1
Li Li12 1 0.5222 0.5039 0.9936 1
Li Li13 1 0.5926 0.0788 0.4080 1
Li Li14 1 0.7534 0.5037 0.7532 1
Li Li15 1 0.7555 0.9989 0.7556 1
Li Li16 1 0.7569 0.7529 0.0102 1
Li Li17 1 0.7751 0.2743 0.5373 1
Li Li18 1 0.7839 0.0049 0.2326 1
Li Li19 1 0.9807 0.7575 0.2279 1
Li Li20 1 0.9906 0.4924 0.5261 1
Li Li21 1 0.9988 0.9919 0.0087 1
Mn Mn22 1 0.0023 0.4975 0.0048 1
Mn Mn23 1 0.0067 0.7510 0.7547 1
Mn Mn24 1 0.0075 0.9944 0.4959 1
Mn Mn25 1 0.2531 0.9957 0.2462 1
Mn Mn26 1 0.2553 0.5027 0.7520 1
Mn Mn27 1 0.2569 0.2526 0.4947 1
Mn Mn28 1 0.5032 0.2529 0.7548 1
Mn Mn29 1 0.5036 0.9971 0.0022 1
Mn Mn30 1 0.5061 0.7416 0.2495 1
Mn Mn31 1 0.7536 0.7479 0.5013 1
Mn Mn32 1 0.7538 0.2483 0.0013 1
Mn Mn33 1 0.7558 0.4871 0.2628 1
O O34 1 0.0128 0.9822 0.7245 1
O O35 1 0.0174 0.5156 0.7496 1
O O36 1 0.0182 0.2277 0.5068 1
O O37 1 0.0221 0.9942 0.2635 1
O O38 1 0.2390 0.4933 0.9789 1
O O39 1 0.2442 0.9936 0.4774 1
O O40 1 0.2485 0.4974 0.5255 1
O O41 1 0.2535 0.7371 0.7487 1
O O42 1 0.2583 0.9979 0.0234 1
O O43 1 0.2595 0.2268 0.2534 1
O O44 1 0.2624 0.2631 0.7489 1
O O45 1 0.2723 0.7564 0.2542 1
O O46 1 0.4883 0.4921 0.7565 1
O O47 1 0.4883 0.2454 0.5031 1
O O48 1 0.4929 0.0112 0.7810 1
O O49 1 0.4937 0.9827 0.2336 1
O O50 1 0.5138 0.7434 0.0269 1
O O51 1 0.5168 0.5104 0.2528 1
O O52 1 0.5191 0.2555 0.0076 1
O O53 1 0.5199 0.7569 0.4816 1
O O54 1 0.7397 0.2529 0.7695 1
O O55 1 0.7421 0.7438 0.2675 1
O O56 1 0.7472 0.0142 0.0024 1
O O57 1 0.7492 0.2472 0.2310 1
O O58 1 0.7543 0.5167 0.5033 1
O O59 1 0.7629 0.7502 0.7235 1
O O60 1 0.7645 0.4842 0.0033 1
O O61 1 0.7761 0.9868 0.4917 1
O O62 1 0.9863 0.4943 0.2554 1
O O63 1 0.9887 0.2556 0.9940 1
O O64 1 0.9941 0.7572 0.4887 1
O O65 1 0.9955 0.7364 0.9998 1
] | 0.476 | 0.05250965250965251 |
MP | BaPdF4 | data_[Ba4Pd4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pd 2.2000 1.4000 0.8462
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.2814]
_cell_length_b [6.2814]
_cell_length_c [11.0558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [BaPdF4]
_chemical_formula_sum '[Ba4 Pd4 F16]'
_cell_volume [436.2178]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.2500 1
Pd Pd1 4 0.0000 0.5000 0.0000 1
F F2 16 0.1608 0.3392 0.1280 1
] | 1.453 | 0.1602868174296746 |
MP | H7BrO3 | data_[H14Br2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.2155]
_cell_length_b [6.3166]
_cell_length_c [6.5153]
_cell_angle_alpha [86.1594]
_cell_angle_beta [65.9096]
_cell_angle_gamma [88.4140]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [H7BrO3]
_chemical_formula_sum '[H14 Br2 O6]'
_cell_volume [232.9922]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 1 0.0406 0.5032 0.1804 1
H H1 1 0.0805 0.7477 0.7016 1
H H2 1 0.2680 0.2438 0.7053 1
H H3 1 0.2698 0.4533 0.5445 1
H H4 1 0.3108 0.9000 0.3639 1
H H5 1 0.3437 0.1957 0.4323 1
H H6 1 0.4725 0.0494 0.1559 1
H H7 1 0.5583 0.7284 0.7078 1
H H8 1 0.7034 0.7110 0.4412 1
H H9 1 0.7139 0.9985 0.5572 1
H H10 1 0.7843 0.4728 0.1897 1
H H11 1 0.8311 0.2683 0.4596 1
H H12 1 0.8578 0.1354 0.6901 1
H H13 1 0.9900 0.6507 0.5346 1
Br Br14 1 0.4609 0.5414 0.0108 1
Br Br15 1 0.9719 0.0346 0.9418 1
O O16 1 0.1318 0.6708 0.5610 1
O O17 1 0.3341 0.0488 0.2988 1
O O18 1 0.3533 0.3124 0.5501 1
O O19 1 0.6148 0.8117 0.5569 1
O O20 1 0.7751 0.1522 0.5841 1
O O21 1 0.8714 0.4856 0.2856 1
] | 3.895 | 0.4296745725317154 |
MP | LiFePO4 | data_[Li8Fe8P8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [5.7707]
_cell_length_b [11.1697]
_cell_length_c [9.4805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [LiFePO4]
_chemical_formula_sum '[Li8 Fe8 P8 O32]'
_cell_volume [611.0848]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0000 0.0000 0.4340 1
Fe Fe1 8 0.0000 0.0000 0.8122 1
P P2 8 0.0000 0.0000 0.1295 1
O O3 16 0.0855 0.1764 0.4747 1
O O4 16 0.1067 0.3297 0.2746 1
] | 3.9 | 0.4302261445118588 |
MP | ReH22C4S4N8Cl8O3 | data_[Re4H88C16S16N32Cl32O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.6094]
_cell_length_b [13.7621]
_cell_length_c [17.0862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ReH22C4S4N8Cl8O3]
_chemical_formula_sum '[Re4 H88 C16 S16 N32 Cl32 O12]'
_cell_volume [2729.8509]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 4 0.0000 0.1528 0.7500 1
H H1 16 0.1053 0.2060 0.5125 1
H H2 16 0.1429 0.2264 0.1215 1
H H3 16 0.1728 0.1116 0.5637 1
H H4 16 0.2394 0.1430 0.1698 1
H H5 8 0.0000 0.4051 0.2039 1
H H6 8 0.1134 0.4205 0.7500 1
H H7 8 0.2122 0.4967 0.7500 1
C C8 16 0.2157 0.1238 0.0525 1
S S9 16 0.1831 0.4743 0.5558 1
N N10 16 0.1624 0.1493 0.5129 1
N N11 16 0.2017 0.1697 0.1192 1
Cl Cl12 8 0.0000 0.0318 0.6512 1
Cl Cl13 8 0.0000 0.2764 0.6527 1
Cl Cl14 8 0.0000 0.3211 0.0841 1
Cl Cl15 8 0.2065 0.1518 0.7500 1
O O16 8 0.1977 0.4260 0.7500 1
O O17 4 0.0000 0.4479 0.2500 1
] | 1.446 | 0.1595146166574738 |
MP | Na6V2O7 | data_[Na12V4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.0144]
_cell_length_b [8.4464]
_cell_length_c [10.6475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4119]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Na6V2O7]
_chemical_formula_sum '[Na12 V4 O14]'
_cell_volume [456.6280]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0840 0.4170 0.4503 1
Na Na1 2 0.2078 0.2208 0.9596 1
Na Na2 2 0.3952 0.4597 0.2688 1
Na Na3 2 0.5747 0.0457 0.7205 1
Na Na4 2 0.7827 0.2744 0.0368 1
Na Na5 2 0.9291 0.0845 0.5491 1
V V6 2 0.2876 0.0971 0.3618 1
V V7 2 0.7103 0.3921 0.6455 1
O O8 2 0.2116 0.1565 0.1784 1
O O9 2 0.4497 0.2435 0.5181 1
O O10 2 0.4911 0.4360 0.0596 1
O O11 2 0.5227 0.0600 0.9306 1
O O12 2 0.7830 0.3682 0.8298 1
O O13 2 0.9841 0.0516 0.3496 1
O O14 2 0.9861 0.3934 0.6262 1
] | 1.052 | 0.1160507446221732 |
MP | NaBC | data_[Na2B2C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.8182]
_cell_length_b [2.8182]
_cell_length_c [8.3902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NaBC]
_chemical_formula_sum '[Na2 B2 C2]'
_cell_volume [57.7097]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
B B1 2 0.3333 0.6667 0.7500 1
C C2 2 0.3333 0.6667 0.2500 1
] | 0.81 | 0.08935466078323222 |
MP | TiV3O8 | data_[Ti2V6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.2954]
_cell_length_b [3.7598]
_cell_length_c [6.5507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7145]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiV3O8]
_chemical_formula_sum '[Ti2 V6 O16]'
_cell_volume [290.0302]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.1917 0.5000 0.2788 1
V V1 2 0.0997 0.5000 0.7008 1
V V2 2 0.3008 0.0000 0.7271 1
V V3 2 0.3984 0.0000 0.3068 1
O O4 2 0.0580 0.5000 0.3662 1
O O5 2 0.1353 0.5000 0.0010 1
O O6 2 0.1411 0.0000 0.7101 1
O O7 2 0.2367 0.0000 0.3433 1
O O8 2 0.2584 0.5000 0.6506 1
O O9 2 0.3676 0.0000 0.9943 1
O O10 2 0.3687 0.5000 0.2964 1
O O11 2 0.4436 0.0000 0.6247 1
] | 0.422 | 0.046552675124103694 |
MP | Mn2ZnH12(NO2)4 | data_[Mn8Zn4H48N16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Zn 1.6500 1.3500 0.8800
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [10.5451]
_cell_length_b [10.5451]
_cell_length_c [10.5451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Mn2ZnH12(NO2)4]
_chemical_formula_sum '[Mn8 Zn4 H48 N16 O32]'
_cell_volume [1172.6067]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.0000 0.5000 1
Mn Mn1 4 0.2500 0.2500 0.7500 1
Zn Zn2 4 0.0000 0.0000 0.0000 1
H H3 48 0.0963 0.0963 0.2073 1
N N4 16 0.1128 0.1128 0.1128 1
O O5 16 0.0888 0.4112 0.0888 1
O O6 16 0.1614 0.1614 0.8386 1
] | 1.524 | 0.168119139547711 |
MP | K5Na3Ta3Nb5O24 | data_[K5Na3Ta3Nb5O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.0523]
_cell_length_b [8.0529]
_cell_length_c [8.0537]
_cell_angle_alpha [90.0014]
_cell_angle_beta [90.0017]
_cell_angle_gamma [90.0015]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K5Na3Ta3Nb5O24]
_chemical_formula_sum '[K5 Na3 Ta3 Nb5 O24]'
_cell_volume [522.2419]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.2501 0.2501 0.7499 1
K K1 1 0.7499 0.2500 0.7499 1
K K2 1 0.7499 0.2501 0.2501 1
K K3 1 0.7500 0.7500 0.7499 1
K K4 1 0.7500 0.7500 0.2501 1
Na Na5 1 0.2500 0.2500 0.2500 1
Na Na6 1 0.2500 0.7500 0.2500 1
Na Na7 1 0.2500 0.7500 0.7500 1
Ta Ta8 1 0.0007 0.9998 0.0002 1
Ta Ta9 1 0.0007 0.5002 0.0002 1
Ta Ta10 1 0.4993 0.9998 0.0002 1
Nb Nb11 1 0.0007 0.5002 0.4998 1
Nb Nb12 1 0.0007 0.9998 0.4998 1
Nb Nb13 1 0.4993 0.9998 0.4998 1
Nb Nb14 1 0.4993 0.5002 0.4998 1
Nb Nb15 1 0.4993 0.5002 0.0002 1
O O16 1 0.0009 0.2500 0.4993 1
O O17 1 0.0009 0.9993 0.7513 1
O O18 1 0.0009 0.5007 0.7512 1
O O19 1 0.0009 0.2499 0.0007 1
O O20 1 0.0015 0.7500 0.4999 1
O O21 1 0.0015 0.9999 0.2488 1
O O22 1 0.0015 0.5001 0.2488 1
O O23 1 0.0015 0.7501 0.0001 1
O O24 1 0.2489 0.5007 0.0007 1
O O25 1 0.2499 0.9993 0.0007 1
O O26 1 0.2499 0.5007 0.4993 1
O O27 1 0.2500 0.9993 0.4993 1
O O28 1 0.4985 0.9999 0.2488 1
O O29 1 0.4985 0.7511 0.0001 1
O O30 1 0.4985 0.7501 0.4999 1
O O31 1 0.4985 0.5001 0.2498 1
O O32 1 0.4991 0.9993 0.7512 1
O O33 1 0.4991 0.2489 0.0007 1
O O34 1 0.4991 0.2499 0.4993 1
O O35 1 0.4991 0.5007 0.7502 1
O O36 1 0.7500 0.9999 0.4999 1
O O37 1 0.7501 0.5001 0.4999 1
O O38 1 0.7501 0.9999 0.0001 1
O O39 1 0.7511 0.5001 0.0001 1
] | 1.464 | 0.16150027578599008 |
MP | Li2Cr3(CoO4)3 | data_[Li2Cr3Co3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7864]
_cell_length_b [5.9405]
_cell_length_c [6.6563]
_cell_angle_alpha [74.7724]
_cell_angle_beta [77.2145]
_cell_angle_gamma [88.8335]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Cr3(CoO4)3]
_chemical_formula_sum '[Li2 Cr3 Co3 O12]'
_cell_volume [215.1233]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3131 0.3195 0.6779 1
Cr Cr1 2 0.1680 0.1600 0.3258 1
Cr Cr2 1 0.5000 0.5000 0.0000 1
Co Co3 2 0.3339 0.8353 0.6677 1
Co Co4 1 0.0000 0.5000 0.0000 1
O O5 2 0.0880 0.6078 0.6987 1
O O6 2 0.1020 0.0578 0.6433 1
O O7 2 0.2480 0.2842 0.0072 1
O O8 2 0.2522 0.7196 0.9728 1
O O9 2 0.4269 0.9337 0.3628 1
O O10 2 0.4276 0.3885 0.3148 1
] | 0.236 | 0.02603419746276889 |
MP | NaMgF3 | data_[Na4Mg4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.0417]
_cell_length_b [10.1228]
_cell_length_c [7.4603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaMgF3]
_chemical_formula_sum '[Na4 Mg4 F12]'
_cell_volume [229.7105]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.2571 0.2500 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
F F2 8 0.0000 0.3735 0.5569 1
F F3 4 0.0000 0.0712 0.7500 1
] | 6.621 | 0.7303916161059019 |
MP | NdSF | data_[Nd2S2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9528]
_cell_length_b [3.9528]
_cell_length_c [6.9929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NdSF]
_chemical_formula_sum '[Nd2 S2 F2]'
_cell_volume [109.2624]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.5000 0.7702 1
S S1 2 0.0000 0.5000 0.3534 1
F F2 2 0.0000 0.0000 0.0000 1
] | 1.236 | 0.13634859349145065 |
MP | CdSi3PH27C9I2 | data_[Cd8Si24P8H216C72I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [15.8676]
_cell_length_b [16.6942]
_cell_length_c [19.0458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CdSi3PH27C9I2]
_chemical_formula_sum '[Cd8 Si24 P8 H216 C72 I16]'
_cell_volume [5045.1513]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.1304 0.7433 0.1714 1
Cd Cd1 4 0.1910 0.2214 0.8294 1
Si Si2 4 0.0004 0.8327 0.7681 1
Si Si3 4 0.0021 0.4193 0.4099 1
Si Si4 4 0.0471 0.7173 0.6033 1
Si Si5 4 0.0701 0.3389 0.2314 1
Si Si6 4 0.0725 0.4123 0.9085 1
Si Si7 4 0.1079 0.2155 0.3939 1
P P8 4 0.0183 0.3070 0.3408 1
P P9 4 0.0493 0.2992 0.8414 1
H H10 4 0.0067 0.0220 0.1861 1
H H11 4 0.0078 0.3985 0.1263 1
H H12 4 0.0119 0.1929 0.6866 1
H H13 4 0.0121 0.0069 0.5235 1
H H14 4 0.0203 0.0959 0.3654 1
H H15 4 0.0223 0.1951 0.5022 1
H H16 4 0.0282 0.0893 0.8706 1
H H17 4 0.0298 0.7739 0.4819 1
H H18 4 0.0357 0.9454 0.2984 1
H H19 4 0.0411 0.1922 0.0025 1
H H20 4 0.0458 0.8443 0.9829 1
H H21 4 0.0479 0.6103 0.6962 1
H H22 4 0.0480 0.2009 0.1836 1
H H23 4 0.0580 0.7520 0.8647 1
H H24 4 0.0581 0.0524 0.1076 1
H H25 4 0.0610 0.9114 0.5190 1
H H26 4 0.0672 0.3856 0.6262 1
H H27 4 0.0677 0.9638 0.7371 1
H H28 4 0.0681 0.6745 0.4816 1
H H29 4 0.0722 0.8491 0.3248 1
H H30 4 0.0725 0.9714 0.5957 1
H H31 4 0.0787 0.9468 0.9831 1
H H32 4 0.0812 0.5747 0.6127 1
H H33 4 0.0818 0.5110 0.8093 1
H H34 4 0.0932 0.7118 0.7837 1
H H35 4 0.0963 0.5059 0.4787 1
H H36 4 0.0989 0.1110 0.2993 1
H H37 4 0.1000 0.2717 0.5159 1
H H38 4 0.1085 0.9234 0.8162 1
H H39 4 0.1089 0.9835 0.1649 1
H H40 4 0.1132 0.4314 0.7013 1
H H41 4 0.1212 0.3377 0.0154 1
H H42 4 0.1224 0.2567 0.1339 1
H H43 4 0.1274 0.0706 0.3823 1
H H44 4 0.1305 0.1699 0.5142 1
H H45 4 0.1333 0.8752 0.0348 1
H H46 4 0.1340 0.5438 0.8868 1
H H47 4 0.1387 0.4076 0.4764 1
H H48 4 0.1427 0.3324 0.6768 1
H H49 4 0.1432 0.8851 0.7340 1
H H50 4 0.1483 0.4652 0.2615 1
H H51 4 0.1492 0.4718 0.4022 1
H H52 4 0.1537 0.2121 0.2143 1
H H53 4 0.1616 0.4376 0.0112 1
H H54 4 0.1700 0.8124 0.5967 1
H H55 4 0.1742 0.7528 0.6747 1
H H56 4 0.1835 0.4721 0.8307 1
H H57 4 0.1842 0.4209 0.1826 1
H H58 4 0.2009 0.7106 0.5921 1
H H59 4 0.2071 0.3605 0.9586 1
H H60 4 0.2168 0.3806 0.2648 1
H H61 4 0.2367 0.2428 0.3213 1
H H62 4 0.2370 0.3025 0.3993 1
H H63 4 0.2389 0.8011 0.9038 1
C C64 4 0.0163 0.8875 0.3203 1
C C65 4 0.0227 0.7152 0.5071 1
C C66 4 0.0283 0.9530 0.5543 1
C C67 4 0.0351 0.6134 0.6397 1
C C68 4 0.0385 0.7379 0.8106 1
C C69 4 0.0475 0.0013 0.1433 1
C C70 4 0.0706 0.8928 0.0158 1
C C71 4 0.0859 0.1141 0.3558 1
C C72 4 0.0871 0.2139 0.4907 1
C C73 4 0.0881 0.9080 0.7625 1
C C74 4 0.0897 0.3745 0.6801 1
C C75 4 0.1014 0.2425 0.1877 1
C C76 4 0.1068 0.4534 0.4447 1
C C77 4 0.1228 0.4915 0.8524 1
C C78 4 0.1475 0.3833 0.9802 1
C C79 4 0.1579 0.7527 0.6186 1
C C80 4 0.1636 0.4076 0.2366 1
C C81 4 0.2209 0.2436 0.3773 1
I I82 4 0.1665 0.6679 0.3077 1
I I83 4 0.1704 0.6353 0.0648 1
I I84 4 0.2257 0.1122 0.9354 1
I I85 4 0.2287 0.1450 0.6940 1
] | 3.275 | 0.3612796469939327 |
MP | Li24Mn11CrO36 | data_[Li48Mn22Cr2O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.0063]
_cell_length_b [25.9320]
_cell_length_c [9.7255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4978]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li24Mn11CrO36]
_chemical_formula_sum '[Li48 Mn22 Cr2 O72]'
_cell_volume [1245.2934]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2425 0.3044 0.2498 1
Li Li1 4 0.2439 0.3630 0.7487 1
Li Li2 4 0.2452 0.1957 0.2492 1
Li Li3 4 0.2454 0.0297 0.7477 1
Li Li4 4 0.2463 0.1370 0.7487 1
Li Li5 4 0.2464 0.7505 0.2518 1
Li Li6 4 0.2484 0.0829 0.2473 1
Li Li7 4 0.2486 0.4178 0.2477 1
Li Li8 4 0.2497 0.4712 0.7501 1
Li Li9 2 0.0000 0.0838 0.5000 1
Li Li10 2 0.0000 0.2496 0.0000 1
Li Li11 2 0.0000 0.4164 0.5000 1
Li Li12 2 0.0000 0.5831 0.0000 1
Li Li13 2 0.0000 0.7500 0.5000 1
Li Li14 2 0.0000 0.9164 0.0000 1
Mn Mn15 2 0.0000 0.0275 0.0000 1
Mn Mn16 2 0.0000 0.1390 0.0000 1
Mn Mn17 2 0.0000 0.1941 0.5000 1
Mn Mn18 2 0.0000 0.3055 0.5000 1
Mn Mn19 2 0.0000 0.3608 0.0000 1
Mn Mn20 2 0.0000 0.4723 0.0000 1
Mn Mn21 2 0.0000 0.5276 0.5000 1
Mn Mn22 2 0.0000 0.6389 0.5000 1
Mn Mn23 2 0.0000 0.6943 0.0000 1
Mn Mn24 2 0.0000 0.8055 0.0000 1
Mn Mn25 2 0.0000 0.9725 0.5000 1
Cr Cr26 2 0.0000 0.8602 0.5000 1
O O27 4 0.1024 0.0833 0.8855 1
O O28 4 0.1026 0.9168 0.3859 1
O O29 4 0.1056 0.7500 0.8861 1
O O30 4 0.1062 0.2498 0.3859 1
O O31 4 0.1072 0.4165 0.8868 1
O O32 4 0.1080 0.5834 0.3871 1
O O33 4 0.1368 0.3568 0.3876 1
O O34 4 0.1409 0.3092 0.8878 1
O O35 4 0.1414 0.4762 0.3879 1
O O36 4 0.1414 0.9760 0.8872 1
O O37 4 0.1417 0.0238 0.3877 1
O O38 4 0.1418 0.8569 0.8874 1
O O39 4 0.1420 0.6904 0.3880 1
O O40 4 0.1425 0.1424 0.3886 1
O O41 4 0.1435 0.8100 0.3886 1
O O42 4 0.1443 0.5237 0.8885 1
O O43 4 0.1450 0.1905 0.8886 1
O O44 4 0.1456 0.6430 0.8882 1
] | 1.231 | 0.13579702151130724 |
MP | CCl | data_[C32Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.0230]
_cell_length_b [10.6359]
_cell_length_c [15.4149]
_cell_angle_alpha [98.8873]
_cell_angle_beta [99.0284]
_cell_angle_gamma [96.5775]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CCl]
_chemical_formula_sum '[C32 Cl32]'
_cell_volume [1428.7936]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 2 0.0290 0.2336 0.2479 1
C C1 2 0.0810 0.1947 0.1711 1
C C2 2 0.0955 0.0596 0.1367 1
C C3 2 0.1422 0.2851 0.1168 1
C C4 2 0.2232 0.0366 0.1041 1
C C5 2 0.2696 0.2613 0.0841 1
C C6 2 0.2861 0.7183 0.4352 1
C C7 2 0.3283 0.7445 0.3584 1
C C8 2 0.3390 0.1484 0.1065 1
C C9 2 0.3997 0.6185 0.5629 1
C C10 2 0.4059 0.7108 0.5107 1
C C11 2 0.4158 0.1670 0.5597 1
C C12 2 0.4490 0.2837 0.7184 1
C C13 2 0.4596 0.1919 0.4829 1
C C14 2 0.4904 0.1506 0.1352 1
C C15 2 0.4925 0.7645 0.3543 1
Cl Cl16 2 0.0267 0.3915 0.2912 1
Cl Cl17 2 0.0341 0.8694 0.6867 1
Cl Cl18 2 0.0415 0.4038 0.0859 1
Cl Cl19 2 0.0525 0.0622 0.8728 1
Cl Cl20 2 0.1004 0.7149 0.4500 1
Cl Cl21 2 0.1968 0.7727 0.2726 1
Cl Cl22 2 0.2429 0.8870 0.0507 1
Cl Cl23 2 0.2491 0.4994 0.5499 1
Cl Cl24 2 0.2592 0.2682 0.7229 1
Cl Cl25 2 0.2684 0.0471 0.5568 1
Cl Cl26 2 0.3353 0.3455 0.0076 1
Cl Cl27 2 0.3741 0.1029 0.3810 1
Cl Cl28 2 0.3779 0.7157 0.8535 1
Cl Cl29 2 0.4329 0.9777 0.8316 1
Cl Cl30 2 0.4429 0.6274 0.1858 1
Cl Cl31 2 0.4547 0.3950 0.3547 1
] | 2.114 | 0.2332046332046332 |
MP | CrF5 | data_[Cr4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [7.9826]
_cell_length_b [7.6668]
_cell_length_c [5.6128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [CrF5]
_chemical_formula_sum '[Cr4 F20]'
_cell_volume [343.5092]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.2577 0.5869 0.2500 1
F F1 8 0.1928 0.0554 0.5259 1
F F2 4 0.0800 0.7170 0.2500 1
F F3 4 0.3372 0.7500 0.0000 1
F F4 4 0.4671 0.5267 0.2500 1
] | 1.448 | 0.15973524544953116 |
MP | LiV4OF11 | data_[Li4V16O4F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.7840]
_cell_length_b [5.1927]
_cell_length_c [17.4310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2268]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiV4OF11]
_chemical_formula_sum '[Li4 V16 O4 F44]'
_cell_volume [862.1019]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1984 0.0634 0.2698 1
V V1 4 0.0586 0.5626 0.1874 1
V V2 4 0.0713 0.0846 0.6807 1
V V3 4 0.1841 0.5425 0.5632 1
V V4 4 0.1875 0.0667 0.0620 1
O O5 4 0.1605 0.3718 0.6568 1
F F6 4 0.0255 0.2450 0.7803 1
F F7 4 0.0281 0.7702 0.2736 1
F F8 4 0.0906 0.8610 0.5957 1
F F9 4 0.0982 0.3738 0.0951 1
F F10 4 0.1249 0.6780 0.8776 1
F F11 4 0.1315 0.1762 0.3668 1
F F12 4 0.1581 0.8861 0.1586 1
F F13 4 0.2188 0.7440 0.4726 1
F F14 4 0.2238 0.2554 0.9696 1
F F15 4 0.2400 0.4312 0.2473 1
F F16 2 0.0000 0.4225 0.5000 1
F F17 2 0.0000 0.9553 0.0000 1
] | 0.262 | 0.02890237175951462 |
MP | MgH30C2(SO9)2 | data_[Mg3H90C6S6O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.4189]
_cell_length_b [9.4189]
_cell_length_c [21.4363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MgH30C2(SO9)2]
_chemical_formula_sum '[Mg3 H90 C6 S6 O54]'
_cell_volume [1646.9340]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 0.0000 0.0000 0.0000 1
H H1 18 0.0125 0.8963 0.3919 1
H H2 18 0.0256 0.2121 0.0941 1
H H3 18 0.0284 0.5376 0.6143 1
H H4 18 0.0441 0.4697 0.1676 1
H H5 18 0.0724 0.4838 0.8698 1
C C6 6 0.0000 0.0000 0.3759 1
S S7 6 0.0000 0.0000 0.2930 1
O O8 18 0.0037 0.4564 0.8319 1
O O9 18 0.0165 0.8583 0.7268 1
O O10 18 0.0322 0.8382 0.9451 1
] | 5.172 | 0.5705460562603419 |
MP | Li2PWCO7 | data_[Li4P2W2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9982]
_cell_length_b [6.6897]
_cell_length_c [8.8146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3912]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2PWCO7]
_chemical_formula_sum '[Li4 P2 W2 C2 O14]'
_cell_volume [293.4280]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2574 0.0198 0.2215 1
P P1 2 0.2301 0.7500 0.5924 1
W W2 2 0.2902 0.2500 0.6561 1
C C3 2 0.2097 0.2500 0.9449 1
O O4 4 0.3438 0.5656 0.6819 1
O O5 2 0.0071 0.2500 0.8347 1
O O6 2 0.0839 0.2500 0.4221 1
O O7 2 0.1718 0.2500 0.0848 1
O O8 2 0.3187 0.7500 0.4279 1
O O9 2 0.4480 0.2500 0.8942 1
] | 3.821 | 0.421511307225593 |
MP | BaGe7N10 | data_[Ba2Ge14N20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.3178]
_cell_length_b [7.1470]
_cell_length_c [10.2710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9539]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [BaGe7N10]
_chemical_formula_sum '[Ba2 Ge14 N20]'
_cell_volume [516.4872]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0419 0.0705 0.8319 1
Ge Ge1 2 0.1507 0.3748 0.1903 1
Ge Ge2 2 0.3336 0.3619 0.5065 1
Ge Ge3 2 0.4560 0.0314 0.1727 1
Ge Ge4 2 0.5160 0.3700 0.8124 1
Ge Ge5 2 0.6498 0.0295 0.4835 1
Ge Ge6 2 0.7046 0.3805 0.1164 1
Ge Ge7 2 0.8906 0.3917 0.4273 1
N N8 2 0.1126 0.3859 0.3674 1
N N9 2 0.2334 0.1438 0.1634 1
N N10 2 0.2930 0.4101 0.6761 1
N N11 2 0.4274 0.1237 0.5198 1
N N12 2 0.5027 0.4629 0.9768 1
N N13 2 0.5600 0.1158 0.8264 1
N N14 2 0.6842 0.1265 0.1387 1
N N15 2 0.7179 0.4978 0.7765 1
N N16 2 0.8620 0.1571 0.4861 1
N N17 2 0.9212 0.4160 0.0583 1
] | 2.155 | 0.23772752344180914 |
MP | Li10Si2NiO10 | data_[Li40Si8Ni4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [30.0706]
_cell_length_b [6.1145]
_cell_length_c [5.1933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li10Si2NiO10]
_chemical_formula_sum '[Li40 Si8 Ni4 O40]'
_cell_volume [941.5150]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0669 0.2912 0.8974 1
Li Li1 8 0.1314 0.2166 0.2411 1
Li Li2 8 0.1950 0.2428 0.6012 1
Li Li3 4 0.0093 0.5000 0.2604 1
Li Li4 4 0.1324 0.0000 0.7801 1
Li Li5 4 0.1755 0.5000 0.9306 1
Li Li6 4 0.2305 0.5000 0.3241 1
Si Si7 4 0.1001 0.5000 0.5092 1
Si Si8 4 0.2190 0.0000 0.1295 1
Ni Ni9 4 0.0377 0.0000 0.1572 1
O O10 8 0.1295 0.2841 0.6237 1
O O11 8 0.1936 0.2250 0.2175 1
O O12 4 0.0000 0.2392 0.0000 1
O O13 4 0.0504 0.5000 0.6044 1
O O14 4 0.0933 0.0000 0.0489 1
O O15 4 0.0949 0.5000 0.1854 1
O O16 4 0.2135 0.0000 0.8093 1
O O17 4 0.2283 0.5000 0.7185 1
] | 2.644 | 0.29167126309983454 |
MP | Er2MgSe4 | data_[Er16Mg8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [13.1670]
_cell_length_b [7.8540]
_cell_length_c [13.4052]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Er2MgSe4]
_chemical_formula_sum '[Er16 Mg8 Se32]'
_cell_volume [1386.2891]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.1079 0.8835 0.3136 1
Er Er1 4 0.1271 0.3821 0.6735 1
Er Er2 4 0.1336 0.6300 0.0092 1
Er Er3 4 0.1336 0.1298 0.0088 1
Mg Mg4 4 0.1113 0.3825 0.3099 1
Mg Mg5 4 0.1263 0.8785 0.6792 1
Se Se6 4 0.0133 0.8774 0.1220 1
Se Se7 4 0.0225 0.3751 0.1299 1
Se Se8 4 0.0333 0.3774 0.8693 1
Se Se9 4 0.0434 0.8751 0.8641 1
Se Se10 4 0.2114 0.8807 0.4963 1
Se Se11 4 0.2129 0.3805 0.4819 1
Se Se12 4 0.2314 0.1310 0.2235 1
Se Se13 4 0.2322 0.6341 0.2219 1
] | 1.153 | 0.12719249862107007 |
MP | CaMg30SnO32 | data_[Ca1Mg30Sn1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6377]
_cell_length_b [8.6377]
_cell_length_c [8.6330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaMg30SnO32]
_chemical_formula_sum '[Ca1 Mg30 Sn1 O32]'
_cell_volume [644.1012]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Mg Mg1 8 0.0000 0.2527 0.2533 1
Mg Mg2 8 0.2458 0.5000 0.2546 1
Mg Mg3 4 0.2486 0.2486 0.0000 1
Mg Mg4 4 0.2499 0.2499 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Sn Sn9 1 0.5000 0.5000 0.0000 1
O O10 8 0.2503 0.2503 0.2497 1
O O11 4 0.0000 0.2512 0.5000 1
O O12 4 0.0000 0.2598 0.0000 1
O O13 4 0.0000 0.5000 0.2556 1
O O14 4 0.2312 0.5000 0.0000 1
O O15 4 0.2471 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2627 1
O O17 2 0.5000 0.5000 0.2705 1
] | 1.885 | 0.2079426365140651 |
MP | Ca2Ga2GeO7 | data_[Ca4Ga4Ge2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2579]
_cell_length_b [7.9799]
_cell_length_c [7.9953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0152]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ca2Ga2GeO7]
_chemical_formula_sum '[Ca4 Ga4 Ge2 O14]'
_cell_volume [335.4646]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.4843 0.1582 0.4245 1
Ca Ca1 2 0.4862 0.8357 0.1037 1
Ga Ga2 2 0.0001 0.5005 0.2528 1
Ga Ga3 2 0.0329 0.3551 0.6046 1
Ge Ge4 2 0.0423 0.6437 0.8937 1
O O5 2 0.1987 0.5057 0.7519 1
O O6 2 0.2016 0.8361 0.8479 1
O O7 2 0.2043 0.5920 0.0840 1
O O8 2 0.2123 0.4088 0.4103 1
O O9 2 0.2147 0.1626 0.6657 1
O O10 2 0.2875 0.1413 0.1051 1
O O11 2 0.3091 0.8602 0.3864 1
] | 3.06 | 0.33756205184776616 |
MP | Cs3GaO3 | data_[Cs12Ga4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.3301]
_cell_length_b [9.3301]
_cell_length_c [9.3301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Cs3GaO3]
_chemical_formula_sum '[Cs12 Ga4 O12]'
_cell_volume [812.1910]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0101 0.0101 0.0101 1
Cs Cs1 4 0.2222 0.2778 0.7222 1
Cs Cs2 4 0.2450 0.7450 0.7550 1
Ga Ga3 4 0.0352 0.5352 0.9648 1
O O4 12 0.0142 0.1997 0.4436 1
] | 2.372 | 0.2616657473800331 |
MP | Zr(SeCl6)2 | data_[Zr8Se16Cl96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [12.5275]
_cell_length_b [13.2201]
_cell_length_c [22.7525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Zr(SeCl6)2]
_chemical_formula_sum '[Zr8 Se16 Cl96]'
_cell_volume [3768.1575]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.0000 0.0000 0.1267 1
Se Se1 16 0.0060 0.2738 0.0445 1
Cl Cl2 16 0.1048 0.3273 0.1177 1
Cl Cl3 16 0.1086 0.3355 0.9739 1
Cl Cl4 16 0.1092 0.0851 0.0477 1
Cl Cl5 16 0.1119 0.3429 0.6226 1
Cl Cl6 16 0.1132 0.1036 0.5479 1
Cl Cl7 16 0.1236 0.0690 0.2012 1
] | 2.816 | 0.3106453392167678 |
MP | RbVGa(PO5)2 | data_[Rb4V4Ga4P8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9645]
_cell_length_b [8.1723]
_cell_length_c [14.2113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2952]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbVGa(PO5)2]
_chemical_formula_sum '[Rb4 V4 Ga4 P8 O40]'
_cell_volume [892.2309]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.3198 0.0369 0.2067 1
V V1 4 0.1984 0.5503 0.3677 1
Ga Ga2 4 0.2799 0.0386 0.5260 1
P P3 4 0.0041 0.5998 0.8507 1
P P4 4 0.4958 0.2207 0.9592 1
O O5 4 0.0175 0.7148 0.3723 1
O O6 4 0.0380 0.0674 0.7598 1
O O7 4 0.0689 0.0949 0.9305 1
O O8 4 0.1385 0.0259 0.6073 1
O O9 4 0.1803 0.5119 0.8970 1
O O10 4 0.2852 0.6660 0.2968 1
O O11 4 0.3401 0.6168 0.4947 1
O O12 4 0.3814 0.1289 0.8711 1
O O13 4 0.3981 0.2364 0.5382 1
O O14 4 0.4498 0.6161 0.0814 1
] | 0.649 | 0.07159404302261446 |
MP | Zn3Si3(MoO6)2 | data_[Zn24Si24Mo16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.1154]
_cell_length_b [12.1154]
_cell_length_c [12.1154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Zn3Si3(MoO6)2]
_chemical_formula_sum '[Zn24 Si24 Mo16 O96]'
_cell_volume [1778.3487]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 24 0.0000 0.2500 0.1250 1
Si Si1 24 0.0000 0.2500 0.3750 1
Mo Mo2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0358 0.9436 0.8374 1
] | 1.261 | 0.13910645339216768 |
MP | CoTe6O13 | data_[Co6Te36O78]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.3134]
_cell_length_b [10.3134]
_cell_length_c [19.3476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CoTe6O13]
_chemical_formula_sum '[Co6 Te36 O78]'
_cell_volume [1782.2276]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 6 0.0000 0.0000 0.2432 1
Te Te1 18 0.0616 0.2319 0.9083 1
Te Te2 18 0.0835 0.2379 0.4045 1
O O3 18 0.0014 0.2532 0.5517 1
O O4 18 0.0516 0.1930 0.8121 1
O O5 18 0.0545 0.1845 0.0693 1
O O6 18 0.0898 0.8862 0.3069 1
O O7 6 0.0000 0.0000 0.4135 1
] | 2.716 | 0.29961389961389967 |
MP | NaGdTiO4 | data_[Na4Gd4Ti4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [12.6541]
_cell_length_b [5.4233]
_cell_length_c [5.3110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [NaGdTiO4]
_chemical_formula_sum '[Na4 Gd4 Ti4 O16]'
_cell_volume [364.4783]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.4137 0.5083 0.2500 1
Gd Gd1 4 0.1066 0.5225 0.2500 1
Ti Ti2 4 0.2652 0.0082 0.2500 1
O O3 4 0.0652 0.5649 0.7500 1
O O4 4 0.2155 0.2500 0.0000 1
O O5 4 0.2437 0.7500 0.0000 1
O O6 4 0.4034 0.0416 0.2500 1
] | 2.246 | 0.2477661334804192 |
MP | Li5V2Fe5O12 | data_[Li10V4Fe10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.1588]
_cell_length_b [9.0544]
_cell_length_c [10.0073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3903]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5V2Fe5O12]
_chemical_formula_sum '[Li10 V4 Fe10 O24]'
_cell_volume [459.7748]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2417 0.9196 0.7458 1
Li Li1 4 0.2482 0.0825 0.2532 1
Li Li2 2 0.0000 0.0758 0.5000 1
V V3 2 0.0000 0.2474 0.0000 1
V V4 2 0.0000 0.7500 0.5000 1
Fe Fe5 4 0.2424 0.2460 0.7461 1
Fe Fe6 2 0.0000 0.4214 0.5000 1
Fe Fe7 2 0.0000 0.5822 0.0000 1
Fe Fe8 2 0.0000 0.9205 0.0000 1
O O9 4 0.1077 0.0825 0.8789 1
O O10 4 0.1101 0.5901 0.3824 1
O O11 4 0.1305 0.4080 0.8794 1
O O12 4 0.1321 0.7575 0.8855 1
O O13 4 0.1342 0.9069 0.3863 1
O O14 4 0.1539 0.2584 0.3894 1
] | 1.11 | 0.12244897959183675 |
MP | MgHg4Te5 | data_[Mg2Hg8Te10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.7009]
_cell_length_b [4.7009]
_cell_length_c [32.9922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [MgHg4Te5]
_chemical_formula_sum '[Mg2 Hg8 Te10]'
_cell_volume [729.0710]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.5000 1
Hg Hg1 4 0.0000 0.0000 0.0988 1
Hg Hg2 4 0.0000 0.0000 0.3002 1
Te Te3 4 0.0000 0.5000 0.1493 1
Te Te4 4 0.0000 0.5000 0.5477 1
Te Te5 2 0.0000 0.5000 0.7500 1
] | 0.116 | 0.012796469939327083 |
MP | Gd3ScS6 | data_[Gd12Sc4S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Sc 1.3600 1.6000 0.8850
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [13.6028]
_cell_length_b [16.3534]
_cell_length_c [3.8470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Gd3ScS6]
_chemical_formula_sum '[Gd12 Sc4 S24]'
_cell_volume [855.7678]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.0464 0.2194 0.5000 1
Gd Gd1 4 0.1836 0.6497 0.5000 1
Gd Gd2 4 0.2476 0.8984 0.0000 1
Sc Sc3 2 0.0000 0.0000 0.0000 1
Sc Sc4 2 0.0000 0.5000 0.0000 1
S S5 4 0.0208 0.3961 0.5000 1
S S6 4 0.0915 0.9218 0.5000 1
S S7 4 0.1067 0.7524 0.0000 1
S S8 4 0.1217 0.1110 0.0000 1
S S9 4 0.1859 0.2894 0.0000 1
S S10 4 0.1865 0.5224 0.0000 1
] | 0.39 | 0.04302261445118588 |
MP | Sb2(SO4)3 | data_[Sb8S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.3641]
_cell_length_b [4.8984]
_cell_length_c [17.9630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.3898]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb2(SO4)3]
_chemical_formula_sum '[Sb8 S12 O48]'
_cell_volume [946.6055]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1118 0.2085 0.4373 1
Sb Sb1 4 0.3570 0.0742 0.7836 1
S S2 4 0.1627 0.6450 0.6072 1
S S3 4 0.1709 0.6691 0.3234 1
S S4 4 0.4422 0.0589 0.6101 1
O O5 4 0.0509 0.5269 0.5961 1
O O6 4 0.0867 0.5533 0.2306 1
O O7 4 0.1365 0.5776 0.0694 1
O O8 4 0.1413 0.5630 0.3887 1
O O9 4 0.1710 0.5351 0.8287 1
O O10 4 0.2011 0.0438 0.0617 1
O O11 4 0.2700 0.6460 0.7078 1
O O12 4 0.3027 0.5604 0.3660 1
O O13 4 0.3197 0.0573 0.5198 1
O O14 4 0.4427 0.5382 0.1874 1
O O15 4 0.4682 0.1109 0.3951 1
O O16 4 0.4839 0.1414 0.1246 1
] | 4.006 | 0.44191947049089914 |
MP | GaN5O14 | data_[Ga2N10O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.2870]
_cell_length_b [6.1665]
_cell_length_c [9.1708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.3993]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [GaN5O14]
_chemical_formula_sum '[Ga2 N10 O28]'
_cell_volume [554.8851]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.0000 0.0061 0.0000 1
N N1 4 0.1338 0.2771 0.9763 1
N N2 4 0.1639 0.7086 0.3162 1
N N3 2 0.0000 0.1539 0.5000 1
O O4 4 0.0459 0.1223 0.8506 1
O O5 4 0.0599 0.6874 0.2892 1
O O6 4 0.1540 0.2876 0.1324 1
O O7 4 0.1580 0.8288 0.1876 1
O O8 4 0.1861 0.3917 0.9351 1
O O9 4 0.2239 0.1267 0.5480 1
O O10 2 0.0000 0.3390 0.5000 1
O O11 2 0.0000 0.9687 0.5000 1
] | 1.254 | 0.1383342526199669 |
MP | Li3CuF6 | data_[Li12Cu4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [9.7566]
_cell_length_b [8.4338]
_cell_length_c [5.0179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li3CuF6]
_chemical_formula_sum '[Li12 Cu4 F24]'
_cell_volume [412.8956]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1058 0.5469 0.9949 1
Li Li1 4 0.1254 0.1463 0.5081 1
Li Li2 4 0.1464 0.9506 0.0026 1
Cu Cu3 4 0.1280 0.7603 0.5000 1
F F4 4 0.0104 0.9153 0.3224 1
F F5 4 0.0225 0.7533 0.8226 1
F F6 4 0.0260 0.5923 0.3419 1
F F7 4 0.2262 0.9404 0.6465 1
F F8 4 0.2384 0.7694 0.1850 1
F F9 4 0.2468 0.6122 0.6833 1
] | 1.098 | 0.12112520683949257 |
MP | Cr6CuSi2(Pb5O17)2 | data_[Cr6Cu1Si2Pb10O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.7966]
_cell_length_b [10.1098]
_cell_length_c [10.1172]
_cell_angle_alpha [65.0700]
_cell_angle_beta [71.6705]
_cell_angle_gamma [68.3695]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cr6CuSi2(Pb5O17)2]
_chemical_formula_sum '[Cr6 Cu1 Si2 Pb10 O34]'
_cell_volume [829.4951]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0344 0.6452 0.2791 1
Cr Cr1 2 0.2230 0.8355 0.4879 1
Cr Cr2 2 0.2647 0.1542 0.0183 1
Si Si3 2 0.4790 0.3345 0.2075 1
Cu Cu4 1 0.5000 0.0000 0.5000 1
Pb Pb5 2 0.1439 0.2530 0.3268 1
Pb Pb6 2 0.1815 0.9722 0.7846 1
Pb Pb7 2 0.2365 0.5321 0.9165 1
Pb Pb8 2 0.3549 0.3323 0.5742 1
Pb Pb9 2 0.3655 0.7391 0.1561 1
O O10 2 0.0174 0.4818 0.7458 1
O O11 2 0.0828 0.7717 0.1175 1
O O12 2 0.1074 0.9130 0.3727 1
O O13 2 0.1109 0.2679 0.0886 1
O O14 2 0.1146 0.2636 0.6188 1
O O15 2 0.1416 0.7395 0.6553 1
O O16 2 0.1812 0.5613 0.3620 1
O O17 2 0.2214 0.0347 0.9744 1
O O18 2 0.2661 0.9720 0.5085 1
O O19 2 0.3301 0.3828 0.1383 1
O O20 2 0.3563 0.2715 0.8666 1
O O21 2 0.3621 0.7398 0.8879 1
O O22 2 0.3686 0.0552 0.1437 1
O O23 2 0.3793 0.7184 0.4198 1
O O24 2 0.4013 0.0584 0.6578 1
O O25 2 0.4356 0.2173 0.3827 1
O O26 2 0.4901 0.5178 0.7855 1
] | 0.192 | 0.021180364037506897 |
MP | HoHO2 | data_[Ho2H2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.4857]
_cell_length_b [4.8485]
_cell_length_c [5.4639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [HoHO2]
_chemical_formula_sum '[Ho2 H2 O4]'
_cell_volume [92.3439]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0000 0.7232 0.9825 1
H H1 2 0.0000 0.8065 0.4626 1
O O2 2 0.0000 0.5177 0.6212 1
O O3 2 0.0000 0.9787 0.3565 1
] | 4.757 | 0.524765581908439 |
MP | CsRbSO4 | data_[Cs2Rb2S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [6.3010]
_cell_length_b [6.3010]
_cell_length_c [8.2720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CsRbSO4]
_chemical_formula_sum '[Cs2 Rb2 S2 O8]'
_cell_volume [284.4193]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.6870 1
Cs Cs1 1 0.6667 0.3333 0.3782 1
Rb Rb2 1 0.0000 0.0000 0.1852 1
Rb Rb3 1 0.3333 0.6667 0.9963 1
S S4 1 0.3333 0.6667 0.4544 1
S S5 1 0.6667 0.3333 0.9150 1
O O6 3 0.2042 0.4084 0.3906 1
O O7 3 0.4079 0.2039 0.9784 1
O O8 1 0.3333 0.6667 0.6332 1
O O9 1 0.6667 0.3333 0.7367 1
] | 4.854 | 0.5354660783232212 |
MP | Na3Gd(PO4)2 | data_[Na36Gd12P24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [27.8648]
_cell_length_b [5.3717]
_cell_length_c [14.0643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3064]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na3Gd(PO4)2]
_chemical_formula_sum '[Na36 Gd12 P24 O96]'
_cell_volume [2104.6355]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0545 0.0384 0.9199 1
Na Na1 8 0.1185 0.4908 0.1368 1
Na Na2 8 0.1515 0.0023 0.2661 1
Na Na3 8 0.2212 0.4957 0.8230 1
Na Na4 4 0.0000 0.5000 0.0000 1
Gd Gd5 8 0.1779 0.0127 0.0148 1
Gd Gd6 4 0.0000 0.4039 0.2500 1
P P7 8 0.0580 0.0357 0.6521 1
P P8 8 0.1117 0.4871 0.3900 1
P P9 8 0.2290 0.4963 0.6038 1
O O10 8 0.0252 0.1339 0.0893 1
O O11 8 0.0402 0.3118 0.6496 1
O O12 8 0.0561 0.4924 0.8755 1
O O13 8 0.0568 0.0739 0.2546 1
O O14 8 0.1109 0.0322 0.6197 1
O O15 8 0.1250 0.2180 0.4232 1
O O16 8 0.1255 0.3263 0.9715 1
O O17 8 0.1382 0.4505 0.7985 1
O O18 8 0.2022 0.2756 0.1453 1
O O19 8 0.2048 0.2561 0.6402 1
O O20 8 0.2172 0.0028 0.8636 1
O O21 8 0.2277 0.4944 0.9935 1
] | 3.036 | 0.3349145063430778 |
MP | MgAsNO10 | data_[Mg2As2N2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.6818]
_cell_length_b [6.6066]
_cell_length_c [12.3037]
_cell_angle_alpha [91.9758]
_cell_angle_beta [91.0719]
_cell_angle_gamma [93.7516]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgAsNO10]
_chemical_formula_sum '[Mg2 As2 N2 O20]'
_cell_volume [460.4822]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.1866 0.4911 0.3208 1
Mg Mg1 1 0.7531 0.9649 0.8273 1
As As2 1 0.4194 0.1267 0.1824 1
As As3 1 0.5941 0.6193 0.6882 1
N N4 1 0.1490 0.4701 0.0589 1
N N5 1 0.8575 0.9791 0.5544 1
O O6 1 0.0658 0.4747 0.5193 1
O O7 1 0.0946 0.6501 0.4627 1
O O8 1 0.1141 0.3130 0.4534 1
O O9 1 0.1607 0.7474 0.2246 1
O O10 1 0.1749 0.9322 0.2698 1
O O11 1 0.2090 0.3322 0.1807 1
O O12 1 0.2995 0.4689 0.9990 1
O O13 1 0.3449 0.1828 0.7218 1
O O14 1 0.3959 0.1224 0.8136 1
O O15 1 0.4979 0.7210 0.8077 1
O O16 1 0.5725 0.6179 0.3193 1
O O17 1 0.5752 0.2043 0.2949 1
O O18 1 0.6463 0.6799 0.2306 1
O O19 1 0.7032 0.9611 0.4937 1
O O20 1 0.8153 0.8307 0.6748 1
O O21 1 0.8205 0.2430 0.7276 1
O O22 1 0.8324 0.4297 0.7691 1
O O23 1 0.8692 0.1460 0.9639 1
O O24 1 0.9090 0.8105 0.9555 1
O O25 1 0.9395 0.9808 0.0200 1
] | 0.275 | 0.030336458907887484 |
MP | CsErZnSe3 | data_[Cs4Er4Zn4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1604]
_cell_length_b [16.2907]
_cell_length_c [10.9472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CsErZnSe3]
_chemical_formula_sum '[Cs4 Er4 Zn4 Se12]'
_cell_volume [741.9542]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2559 0.7500 1
Er Er1 4 0.0000 0.0000 0.0000 1
Zn Zn2 4 0.0000 0.4629 0.2500 1
Se Se3 8 0.0000 0.3853 0.0579 1
Se Se4 4 0.0000 0.0556 0.2500 1
] | 2.157 | 0.23794815223386653 |
MP | WCl4 | data_[W4Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5836]
_cell_length_b [6.5198]
_cell_length_c [8.5140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.8414]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [WCl4]
_chemical_formula_sum '[W4 Cl16]'
_cell_volume [528.4406]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
W W0 4 0.0000 0.2047 0.0000 1
Cl Cl1 8 0.0215 0.2370 0.2899 1
Cl Cl2 4 0.1718 0.5000 0.1491 1
Cl Cl3 4 0.2058 0.0000 0.1786 1
] | 0.265 | 0.029233314947600664 |
MP | CsH2CO3 | data_[Cs4H8C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.2733]
_cell_length_b [10.9886]
_cell_length_c [6.2762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsH2CO3]
_chemical_formula_sum '[Cs4 H8 C4 O12]'
_cell_volume [403.8844]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1097 0.6160 0.2911 1
H H1 4 0.3371 0.1381 0.8907 1
H H2 4 0.3486 0.2330 0.0836 1
C C3 4 0.4722 0.5603 0.9254 1
O O4 4 0.2749 0.6052 0.8687 1
O O5 4 0.3072 0.1473 0.0343 1
O O6 4 0.3629 0.1047 0.6255 1
] | 3.422 | 0.37749586321014894 |
MP | Sm3Mg2CrS8 | data_[Sm9Mg6Cr3S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.9016]
_cell_length_b [7.9016]
_cell_length_c [18.9432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sm3Mg2CrS8]
_chemical_formula_sum '[Sm9 Mg6 Cr3 S24]'
_cell_volume [1024.2638]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 9 0.0000 0.5000 0.0000 1
Mg Mg1 6 0.0000 0.0000 0.1253 1
Cr Cr2 3 0.0000 0.0000 0.5000 1
S S3 18 0.0265 0.5132 0.2417 1
S S4 6 0.0000 0.0000 0.7469 1
] | 1.002 | 0.11053502482073911 |
MP | Rb3EuF6 | data_[Rb6Eu2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Eu 1.2000 1.8500 1.1985
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.1757]
_cell_length_b [7.1757]
_cell_length_c [9.8450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb3EuF6]
_chemical_formula_sum '[Rb6 Eu2 F12]'
_cell_volume [506.9260]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.5000 0.2500 1
Rb Rb1 2 0.0000 0.0000 0.5000 1
Eu Eu2 2 0.0000 0.0000 0.0000 1
F F3 8 0.0000 0.3108 0.0000 1
F F4 4 0.0000 0.0000 0.2345 1
] | 0.472 | 0.05206839492553778 |
MP | Pr3Si2S8Br | data_[Pr12Si8S32Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [15.8882]
_cell_length_b [7.8080]
_cell_length_c [11.0053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5979]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pr3Si2S8Br]
_chemical_formula_sum '[Pr12 Si8 S32 Br4]'
_cell_volume [1353.2704]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.1962 0.1219 0.1839 1
Pr Pr1 4 0.0000 0.3898 0.7500 1
Si Si2 8 0.1598 0.4657 0.5297 1
S S3 8 0.0667 0.3444 0.0473 1
S S4 8 0.1457 0.2523 0.6448 1
S S5 8 0.1484 0.4060 0.3397 1
S S6 8 0.2170 0.0714 0.9147 1
Br Br7 4 0.0000 0.0046 0.2500 1
] | 2.688 | 0.29652509652509657 |
MP | NdSeClO3 | data_[Nd8Se8Cl8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.2998]
_cell_length_b [5.4270]
_cell_length_c [13.6658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NdSeClO3]
_chemical_formula_sum '[Nd8 Se8 Cl8 O24]'
_cell_volume [838.0503]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0709 0.2500 0.1001 1
Nd Nd1 4 0.0721 0.7500 0.6446 1
Se Se2 4 0.1520 0.2500 0.8163 1
Se Se3 4 0.2407 0.7500 0.0298 1
Cl Cl4 4 0.0178 0.7500 0.4322 1
Cl Cl5 4 0.1667 0.2500 0.2996 1
O O6 8 0.0566 0.0013 0.7920 1
O O7 8 0.2434 0.0037 0.6101 1
O O8 4 0.0856 0.7500 0.0261 1
O O9 4 0.1575 0.2500 0.9402 1
] | 4.203 | 0.4636514065085494 |
MP | Na3Zr2Si2PO12 | data_[Na6Zr4Si4P2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.1470]
_cell_length_b [9.1814]
_cell_length_c [9.3063]
_cell_angle_alpha [89.7486]
_cell_angle_beta [60.9490]
_cell_angle_gamma [60.1762]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3Zr2Si2PO12]
_chemical_formula_sum '[Na6 Zr4 Si4 P2 O24]'
_cell_volume [563.0335]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0461 0.5175 0.5229 1
Na Na1 1 0.1521 0.7856 0.1061 1
Na Na2 1 0.4721 0.9001 0.7753 1
Na Na3 1 0.4941 0.1034 0.2568 1
Na Na4 1 0.8426 0.4021 0.3133 1
Na Na5 1 0.8603 0.1829 0.9319 1
Zr Zr6 1 0.2945 0.3484 0.0585 1
Zr Zr7 1 0.2975 0.8483 0.5584 1
Zr Zr8 1 0.6979 0.1468 0.4413 1
Zr Zr9 1 0.7046 0.6425 0.9468 1
Si Si10 1 0.2138 0.2498 0.7359 1
Si Si11 1 0.2189 0.0270 0.2426 1
Si Si12 1 0.4916 0.4594 0.2582 1
Si Si13 1 0.7822 0.7472 0.2623 1
P P14 1 0.5090 0.5399 0.7452 1
P P15 1 0.7797 0.9668 0.7627 1
O O16 1 0.0020 0.0609 0.3004 1
O O17 1 0.0027 0.4275 0.7779 1
O O18 1 0.2010 0.0767 0.7332 1
O O19 1 0.2029 0.2114 0.2194 1
O O20 1 0.2567 0.2644 0.8863 1
O O21 1 0.2716 0.9828 0.3886 1
O O22 1 0.3424 0.4197 0.2442 1
O O23 1 0.3425 0.7181 0.7526 1
O O24 1 0.3603 0.6270 0.4269 1
O O25 1 0.3965 0.8627 0.0594 1
O O26 1 0.4011 0.4943 0.9097 1
O O27 1 0.4032 0.2187 0.5492 1
O O28 1 0.6030 0.7560 0.4416 1
O O29 1 0.6092 0.1133 0.9424 1
O O30 1 0.6232 0.3885 0.5806 1
O O31 1 0.6248 0.4918 0.0801 1
O O32 1 0.6631 0.5668 0.7469 1
O O33 1 0.6691 0.2788 0.2606 1
O O34 1 0.7284 0.0269 0.6284 1
O O35 1 0.7406 0.7422 0.1104 1
O O36 1 0.7904 0.7930 0.7690 1
O O37 1 0.7949 0.9173 0.2806 1
O O38 1 0.9790 0.9416 0.7161 1
O O39 1 0.9992 0.5681 0.2094 1
] | 4.498 | 0.49619415333701056 |
MP | PH8C2NO4 | data_[P4H32C8N4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0956]
_cell_length_b [7.8577]
_cell_length_c [8.9562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1224]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH8C2NO4]
_chemical_formula_sum '[P4 H32 C8 N4 O16]'
_cell_volume [623.3941]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2351 0.5236 0.6123 1
H H1 4 0.0015 0.0017 0.8591 1
H H2 4 0.0983 0.6375 0.1520 1
H H3 4 0.1191 0.6781 0.9604 1
H H4 4 0.1792 0.1172 0.5239 1
H H5 4 0.2808 0.0571 0.8113 1
H H6 4 0.3426 0.0092 0.5001 1
H H7 4 0.3651 0.2098 0.7232 1
H H8 4 0.4488 0.0152 0.7641 1
C C9 4 0.1797 0.6474 0.0782 1
C C10 4 0.2619 0.0194 0.5740 1
N N11 4 0.3445 0.0782 0.7287 1
O O12 4 0.1078 0.0033 0.2054 1
O O13 4 0.1687 0.0092 0.9422 1
O O14 4 0.2877 0.7205 0.6370 1
O O15 4 0.3744 0.0761 0.1871 1
] | 5.544 | 0.6115830115830115 |
MP | Li2V3O8 | data_[Li8V12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.3150]
_cell_length_b [8.3682]
_cell_length_c [8.3850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Li2V3O8]
_chemical_formula_sum '[Li8 V12 O32]'
_cell_volume [583.4401]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0024 0.4991 0.9957 1
Li Li1 4 0.2500 0.7501 0.2462 1
V V2 4 0.1242 0.3768 0.3830 1
V V3 4 0.1354 0.8889 0.8750 1
V V4 4 0.1442 0.6327 0.6164 1
O O5 4 0.0951 0.8593 0.1005 1
O O6 4 0.1072 0.8438 0.6485 1
O O7 4 0.1080 0.0939 0.8580 1
O O8 4 0.1168 0.3925 0.6163 1
O O9 4 0.1346 0.6142 0.4059 1
O O10 4 0.1422 0.6362 0.8639 1
O O11 4 0.1464 0.3838 0.1456 1
O O12 4 0.1553 0.1343 0.3867 1
] | 1.67 | 0.18422504136789852 |
MP | K3Nd(Si2O5)3 | data_[K12Nd4Si24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [15.1257]
_cell_length_b [16.0754]
_cell_length_c [7.3458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [K3Nd(Si2O5)3]
_chemical_formula_sum '[K12 Nd4 Si24 O60]'
_cell_volume [1786.1506]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0893 0.5634 0.5000 1
K K1 4 0.1187 0.1477 0.5000 1
K K2 4 0.1188 0.7974 0.0000 1
Nd Nd3 2 0.0000 0.0000 0.0000 1
Nd Nd4 2 0.0000 0.5000 0.0000 1
Si Si5 8 0.1349 0.3552 0.2877 1
Si Si6 8 0.1999 0.9627 0.2818 1
Si Si7 4 0.1279 0.2106 0.0000 1
Si Si8 4 0.2186 0.5922 0.0000 1
O O9 8 0.0668 0.4296 0.2520 1
O O10 8 0.1008 0.9463 0.2194 1
O O11 8 0.1113 0.2680 0.1821 1
O O12 8 0.2383 0.3799 0.2380 1
O O13 8 0.2456 0.0454 0.1862 1
O O14 4 0.0618 0.1336 0.0000 1
O O15 4 0.1135 0.6025 0.0000 1
O O16 4 0.1327 0.3221 0.5000 1
O O17 4 0.2115 0.9873 0.5000 1
O O18 4 0.2343 0.1855 0.0000 1
] | 4.036 | 0.4452289023717595 |
MP | Zr2N2O | data_[Zr16N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.8622]
_cell_length_b [8.8757]
_cell_length_c [8.8809]
_cell_angle_alpha [109.6351]
_cell_angle_beta [109.4597]
_cell_angle_gamma [109.2478]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr2N2O]
_chemical_formula_sum '[Zr16 N16 O8]'
_cell_volume [538.2187]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0104 0.0111 0.0044 1
Zr Zr1 1 0.0386 0.2519 0.7926 1
Zr Zr2 1 0.2128 0.9710 0.7600 1
Zr Zr3 1 0.2502 0.7831 0.0359 1
Zr Zr4 1 0.2560 0.2847 0.5358 1
Zr Zr5 1 0.2762 0.5367 0.2449 1
Zr Zr6 1 0.4482 0.7325 0.7070 1
Zr Zr7 1 0.4991 0.0080 0.5014 1
Zr Zr8 1 0.5004 0.5012 0.9916 1
Zr Zr9 1 0.5404 0.2555 0.2869 1
Zr Zr10 1 0.7119 0.4577 0.7430 1
Zr Zr11 1 0.7538 0.7197 0.4696 1
Zr Zr12 1 0.7545 0.2232 0.9658 1
Zr Zr13 1 0.7933 0.0319 0.2465 1
Zr Zr14 1 0.9624 0.7497 0.2136 1
Zr Zr15 1 0.9971 0.4964 0.4980 1
N N16 1 0.0320 0.2713 0.0461 1
N N17 1 0.0398 0.0322 0.2678 1
N N18 1 0.2254 0.4874 0.4542 1
N N19 1 0.2285 0.7650 0.2772 1
N N20 1 0.2378 0.7281 0.7717 1
N N21 1 0.2612 0.5336 0.9895 1
N N22 1 0.2736 0.0491 0.0375 1
N N23 1 0.2756 0.2255 0.7599 1
N N24 1 0.4556 0.2245 0.4878 1
N N25 1 0.5142 0.5496 0.7760 1
N N26 1 0.7253 0.7753 0.2441 1
N N27 1 0.7425 0.4681 0.0129 1
N N28 1 0.7595 0.2670 0.2282 1
N N29 1 0.7706 0.2326 0.7211 1
N N30 1 0.7756 0.5167 0.5474 1
N N31 1 0.9540 0.9614 0.7273 1
O O32 1 0.0090 0.7345 0.4628 1
O O33 1 0.4678 0.0071 0.7347 1
O O34 1 0.4878 0.4569 0.2324 1
O O35 1 0.5336 0.9880 0.2629 1
O O36 1 0.5444 0.7711 0.5101 1
O O37 1 0.7241 0.9525 0.9621 1
O O38 1 0.9696 0.7277 0.9563 1
O O39 1 0.9870 0.2607 0.5332 1
] | 1.689 | 0.1863210148924435 |
MP | KNa3Al12Si12(HO6)8 | data_[K2Na6Al24Si24H16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [10.3883]
_cell_length_b [9.0030]
_cell_length_c [21.5078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.5116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [KNa3Al12Si12(HO6)8]
_chemical_formula_sum '[K2 Na6 Al24 Si24 H16 O96]'
_cell_volume [1830.2431]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.5000 0.3965 0.2500 1
Na Na1 4 0.2521 0.1214 0.7506 1
Na Na2 2 0.0000 0.4234 0.2500 1
Al Al3 4 0.0853 0.2587 0.8592 1
Al Al4 4 0.1225 0.0857 0.9983 1
Al Al5 4 0.1253 0.4151 0.9992 1
Al Al6 4 0.3738 0.4157 0.5010 1
Al Al7 4 0.3761 0.0857 0.5010 1
Al Al8 4 0.4131 0.2594 0.6405 1
Si Si9 4 0.0823 0.0698 0.3590 1
Si Si10 4 0.1538 0.4294 0.6405 1
Si Si11 4 0.1687 0.2430 0.1386 1
Si Si12 4 0.3275 0.2436 0.3608 1
Si Si13 4 0.3436 0.4288 0.8596 1
Si Si14 4 0.4164 0.0705 0.1396 1
H H15 4 0.1220 0.3423 0.4440 1
H H16 4 0.1350 0.1483 0.5673 1
H H17 4 0.3653 0.1454 0.9292 1
H H18 4 0.3771 0.3406 0.0553 1
O O19 4 0.0110 0.0852 0.8237 1
O O20 4 0.0434 0.1980 0.1631 1
O O21 4 0.0445 0.3962 0.6757 1
O O22 4 0.0758 0.4467 0.5564 1
O O23 4 0.0771 0.0600 0.5508 1
O O24 4 0.1103 0.2478 0.0558 1
O O25 4 0.1355 0.2504 0.9479 1
O O26 4 0.1709 0.0558 0.4425 1
O O27 4 0.1740 0.4345 0.4498 1
O O28 4 0.1944 0.1272 0.3268 1
O O29 4 0.2259 0.4071 0.1710 1
O O30 4 0.2266 0.2960 0.8372 1
O O31 4 0.2672 0.4081 0.3278 1
O O32 4 0.2727 0.2984 0.6635 1
O O33 4 0.3055 0.1304 0.1722 1
O O34 4 0.3257 0.4328 0.0506 1
O O35 4 0.3274 0.0571 0.0562 1
O O36 4 0.3621 0.2503 0.5517 1
O O37 4 0.3856 0.2489 0.4436 1
O O38 4 0.4235 0.4477 0.9437 1
O O39 4 0.4245 0.0593 0.9491 1
O O40 4 0.4533 0.3927 0.8256 1
O O41 4 0.4555 0.1963 0.3386 1
O O42 4 0.4853 0.0847 0.6755 1
] | 4.694 | 0.5178157749586321 |
MP | PNO | data_[P3N3O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_2]
_cell_length_a [4.7836]
_cell_length_b [4.7836]
_cell_length_c [5.2812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [145]
_chemical_formula_structural [PNO]
_chemical_formula_sum '[P3 N3 O3]'
_cell_volume [104.6588]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 3 0.4760 0.0141 0.6615 1
N N1 3 0.3883 0.2606 0.7822 1
O O2 3 0.1465 0.7203 0.5563 1
] | 5.132 | 0.5661334804191946 |
MP | LiCoSiO4 | data_[Li32Co32Si32O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [17.6337]
_cell_length_b [9.8600]
_cell_length_c [16.2783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4317]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiCoSiO4]
_chemical_formula_sum '[Li32 Co32 Si32 O128]'
_cell_volume [2799.7008]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0259 0.3350 0.5024 1
Li Li1 4 0.0780 0.1598 0.7533 1
Li Li2 4 0.1134 0.3164 0.2517 1
Li Li3 4 0.2432 0.0517 0.5032 1
Li Li4 4 0.2754 0.4153 0.0013 1
Li Li5 4 0.3306 0.4073 0.7512 1
Li Li6 4 0.3612 0.0622 0.2525 1
Li Li7 4 0.4935 0.3033 0.5024 1
Co Co8 4 0.0566 0.4400 0.8794 1
Co Co9 4 0.0846 0.0934 0.3790 1
Co Co10 4 0.1420 0.0888 0.1303 1
Co Co11 4 0.1742 0.4457 0.6279 1
Co Co12 4 0.3045 0.1864 0.8787 1
Co Co13 4 0.3370 0.3419 0.3784 1
Co Co14 4 0.3914 0.1618 0.6290 1
Co Co15 4 0.4245 0.3069 0.1288 1
Si Si16 4 0.0183 0.4388 0.6892 1
Si Si17 4 0.1472 0.1872 0.9419 1
Si Si18 4 0.1772 0.3429 0.4394 1
Si Si19 4 0.2393 0.1587 0.6906 1
Si Si20 4 0.2698 0.3109 0.1889 1
Si Si21 4 0.3981 0.0637 0.4412 1
Si Si22 4 0.4256 0.4061 0.9394 1
Si Si23 4 0.4911 0.4075 0.6909 1
O O24 4 0.0133 0.1530 0.4458 1
O O25 4 0.0358 0.1228 0.1106 1
O O26 4 0.0424 0.3526 0.7758 1
O O27 4 0.0482 0.1531 0.2715 1
O O28 4 0.0790 0.2949 0.9540 1
O O29 4 0.0919 0.4710 0.1698 1
O O30 4 0.1161 0.0844 0.8642 1
O O31 4 0.1206 0.4141 0.3612 1
O O32 4 0.1383 0.3816 0.5222 1
O O33 4 0.1552 0.0845 0.6782 1
O O34 4 0.1679 0.0897 0.0241 1
O O35 4 0.1769 0.1782 0.4252 1
O O36 4 0.1963 0.2149 0.2016 1
O O37 4 0.2240 0.2687 0.9240 1
O O38 4 0.2288 0.3234 0.7004 1
O O39 4 0.2453 0.4185 0.1123 1
O O40 4 0.2656 0.3979 0.4467 1
O O41 4 0.2855 0.1238 0.6124 1
O O42 4 0.2943 0.1028 0.7745 1
O O43 4 0.2963 0.4033 0.2724 1
O O44 4 0.3290 0.0421 0.9531 1
O O45 4 0.3429 0.2194 0.1696 1
O O46 4 0.3666 0.3356 0.8633 1
O O47 4 0.3698 0.1645 0.3615 1
O O48 4 0.3880 0.3721 0.0238 1
O O49 4 0.4073 0.3329 0.6786 1
O O50 4 0.4172 0.1631 0.5226 1
O O51 4 0.4282 0.4296 0.4240 1
O O52 4 0.4445 0.0350 0.7000 1
O O53 4 0.4750 0.0199 0.9247 1
O O54 4 0.4790 0.4284 0.2021 1
O O55 4 0.4964 0.1718 0.1138 1
] | 1.289 | 0.14219525648097076 |
MP | Li2Lu5B3O13 | data_[Li4Lu10B6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Lu 1.2700 1.7500 1.0010
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.0726]
_cell_length_b [3.4983]
_cell_length_c [15.6655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5121]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2Lu5B3O13]
_chemical_formula_sum '[Li4 Lu10 B6 O26]'
_cell_volume [531.8933]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2465 0.7500 0.7521 1
Li Li1 2 0.3865 0.2500 0.9468 1
Lu Lu2 2 0.0368 0.7500 0.3725 1
Lu Lu3 2 0.1441 0.7500 0.0007 1
Lu Lu4 2 0.1864 0.2500 0.2057 1
Lu Lu5 2 0.3614 0.2500 0.4367 1
Lu Lu6 2 0.4815 0.2500 0.6976 1
B B7 2 0.0930 0.2500 0.8173 1
B B8 2 0.2136 0.7500 0.5762 1
B B9 2 0.4100 0.7500 0.1113 1
O O10 2 0.0513 0.7500 0.2067 1
O O11 2 0.0799 0.7500 0.5841 1
O O12 2 0.0813 0.2500 0.0620 1
O O13 2 0.1485 0.2500 0.3456 1
O O14 2 0.1517 0.2500 0.7475 1
O O15 2 0.1692 0.2500 0.9045 1
O O16 2 0.2363 0.7500 0.4924 1
O O17 2 0.2948 0.7500 0.1481 1
O O18 2 0.3243 0.7500 0.6524 1
O O19 2 0.3779 0.7500 0.0196 1
O O20 2 0.3890 0.2500 0.2957 1
O O21 2 0.4583 0.2500 0.8357 1
O O22 2 0.4863 0.7500 0.4321 1
] | 4.46 | 0.4920022062879206 |
MP | Rb3YCl6 | data_[Rb24Y8Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [26.1812]
_cell_length_b [8.0220]
_cell_length_c [13.0728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb3YCl6]
_chemical_formula_sum '[Rb24 Y8 Cl48]'
_cell_volume [2707.9206]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0497 0.2554 0.4334 1
Rb Rb1 8 0.1534 0.3152 0.1465 1
Rb Rb2 8 0.1631 0.1879 0.8052 1
Y Y3 4 0.0000 0.2085 0.7500 1
Y Y4 4 0.2500 0.2500 0.5000 1
Cl Cl5 8 0.0560 0.2199 0.9367 1
Cl Cl6 8 0.0601 0.4347 0.6806 1
Cl Cl7 8 0.0609 0.0378 0.2041 1
Cl Cl8 8 0.1702 0.4449 0.4227 1
Cl Cl9 8 0.1799 0.0293 0.5342 1
Cl Cl10 8 0.2492 0.3864 0.6866 1
] | 5.016 | 0.5533370104798676 |
MP | Li3MnV(PO4)3 | data_[Li12Mn4V4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6609]
_cell_length_b [8.7575]
_cell_length_c [15.0815]
_cell_angle_alpha [73.2563]
_cell_angle_beta [74.3873]
_cell_angle_gamma [61.5498]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3MnV(PO4)3]
_chemical_formula_sum '[Li12 Mn4 V4 P12 O48]'
_cell_volume [951.2284]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1733 0.0596 0.1895 1
Li Li1 1 0.1842 0.1519 0.5549 1
Li Li2 1 0.2107 0.8513 0.8255 1
Li Li3 1 0.2611 0.5761 0.6311 1
Li Li4 1 0.3024 0.4273 0.3196 1
Li Li5 1 0.3672 0.1957 0.9816 1
Li Li6 1 0.6743 0.5583 0.6878 1
Li Li7 1 0.6834 0.6538 0.0552 1
Li Li8 1 0.7129 0.3519 0.3251 1
Li Li9 1 0.7603 0.0766 0.1304 1
Li Li10 1 0.8050 0.9275 0.8189 1
Li Li11 1 0.8654 0.6939 0.4816 1
Mn Mn12 1 0.0316 0.5369 0.8209 1
Mn Mn13 1 0.2848 0.7819 0.0743 1
Mn Mn14 1 0.7861 0.2802 0.5738 1
Mn Mn15 1 0.9790 0.4634 0.1751 1
V V16 1 0.2185 0.7164 0.4240 1
V V17 1 0.4734 0.9610 0.6792 1
V V18 1 0.5307 0.0369 0.3217 1
V V19 1 0.7180 0.2196 0.9235 1
P P20 1 0.0132 0.2192 0.7346 1
P P21 1 0.0223 0.2390 0.0227 1
P P22 1 0.0965 0.1627 0.3758 1
P P23 1 0.4072 0.3287 0.1253 1
P P24 1 0.4762 0.2767 0.4782 1
P P25 1 0.4866 0.2776 0.7626 1
P P26 1 0.5144 0.7194 0.2353 1
P P27 1 0.5217 0.7322 0.5239 1
P P28 1 0.5979 0.6653 0.8753 1
P P29 1 0.9059 0.8262 0.6267 1
P P30 1 0.9743 0.7824 0.9771 1
P P31 1 0.9856 0.7743 0.2619 1
O O32 1 0.0102 0.2053 0.4749 1
O O33 1 0.0160 0.7563 0.5352 1
O O34 1 0.0230 0.5977 0.2384 1
O O35 1 0.0269 0.7085 0.7047 1
O O36 1 0.0323 0.7190 0.3626 1
O O37 1 0.0483 0.7317 0.8781 1
O O38 1 0.0683 0.3702 0.9391 1
O O39 1 0.1028 0.8598 0.1900 1
O O40 1 0.1233 0.8133 0.9971 1
O O41 1 0.1537 0.9691 0.3702 1
O O42 1 0.2031 0.0771 0.0375 1
O O43 1 0.2049 0.0687 0.7248 1
O O44 1 0.2399 0.2940 0.1432 1
O O45 1 0.2652 0.1980 0.3519 1
O O46 1 0.2953 0.4219 0.7586 1
O O47 1 0.2988 0.4468 0.4704 1
O O48 1 0.3602 0.5179 0.1259 1
O O49 1 0.3831 0.6826 0.5085 1
O O50 1 0.4006 0.6343 0.3095 1
O O51 1 0.4284 0.1390 0.5553 1
O O52 1 0.4382 0.8056 0.6167 1
O O53 1 0.4559 0.7827 0.1359 1
O O54 1 0.4694 0.7839 0.8022 1
O O55 1 0.4929 0.8874 0.2592 1
O O56 1 0.5074 0.7090 0.9736 1
O O57 1 0.5157 0.2614 0.0328 1
O O58 1 0.5236 0.1023 0.7387 1
O O59 1 0.5289 0.2109 0.2015 1
O O60 1 0.5310 0.2242 0.8636 1
O O61 1 0.5495 0.2207 0.3796 1
O O62 1 0.5635 0.8671 0.4417 1
O O63 1 0.6054 0.3608 0.6904 1
O O64 1 0.6247 0.3099 0.4960 1
O O65 1 0.6522 0.4738 0.8684 1
O O66 1 0.7048 0.5697 0.2252 1
O O67 1 0.7049 0.5717 0.5369 1
O O68 1 0.7362 0.7966 0.6445 1
O O69 1 0.7650 0.7014 0.8529 1
O O70 1 0.7936 0.9180 0.2592 1
O O71 1 0.7971 0.9544 0.9711 1
O O72 1 0.8649 0.0141 0.6272 1
O O73 1 0.8808 0.1908 0.0100 1
O O74 1 0.9012 0.1330 0.8097 1
O O75 1 0.9232 0.6457 0.0517 1
O O76 1 0.9377 0.3154 0.1161 1
O O77 1 0.9569 0.2783 0.6351 1
O O78 1 0.9679 0.2779 0.3041 1
O O79 1 0.9924 0.3869 0.7560 1
] | 0.438 | 0.048317705460562604 |
MP | LiYSe2 | data_[Li4Y4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.6993]
_cell_length_b [5.6993]
_cell_length_c [11.5916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiYSe2]
_chemical_formula_sum '[Li4 Y4 Se8]'
_cell_volume [376.5154]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Y Y1 4 0.0000 0.0000 0.0000 1
Se Se2 8 0.0000 0.0000 0.2468 1
] | 1.66 | 0.1831218974076117 |
MP | YScCu2 | data_[Y2Sc2Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.0922]
_cell_length_b [10.2909]
_cell_length_c [14.6205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [YScCu2]
_chemical_formula_sum '[Y2 Sc2 Cu4]'
_cell_volume [1518.4597]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.5000 0.0000 1
Sc Sc1 2 0.0000 0.0000 0.0000 1
Cu Cu2 4 0.0000 0.2417 0.0000 1
] | 0.043 | 0.004743519029233314 |
MP | Li2BSbO4 | data_[Li8B4Sb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5438]
_cell_length_b [4.9382]
_cell_length_c [10.3452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6129]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2BSbO4]
_chemical_formula_sum '[Li8 B4 Sb4 O16]'
_cell_volume [381.9862]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0035 0.1905 0.3278 1
Li Li1 4 0.2003 0.2073 0.5839 1
B B2 4 0.1535 0.6736 0.4406 1
Sb Sb3 4 0.4966 0.2362 0.8760 1
O O4 4 0.0316 0.6985 0.8534 1
O O5 4 0.2110 0.0895 0.9197 1
O O6 4 0.2194 0.6987 0.0622 1
O O7 4 0.4525 0.1453 0.1840 1
] | 1.93 | 0.21290678433535576 |
MP | RbYMg30O32 | data_[Rb1Y1Mg30O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Y 1.2200 1.8000 1.0400
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6422]
_cell_length_b [8.6422]
_cell_length_c [8.7629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [RbYMg30O32]
_chemical_formula_sum '[Rb1 Y1 Mg30 O32]'
_cell_volume [654.4783]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.0000 0.5000 1
Y Y1 1 0.0000 0.0000 0.0000 1
Mg Mg2 8 0.0000 0.2586 0.2550 1
Mg Mg3 8 0.2507 0.5000 0.2515 1
Mg Mg4 4 0.2533 0.2533 0.5000 1
Mg Mg5 4 0.2560 0.2560 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.0000 1
Mg Mg7 2 0.0000 0.5000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.0000 1
Mg Mg9 1 0.5000 0.5000 0.5000 1
O O10 8 0.2493 0.2493 0.2496 1
O O11 4 0.0000 0.2615 0.0000 1
O O12 4 0.0000 0.2798 0.5000 1
O O13 4 0.0000 0.5000 0.2449 1
O O14 4 0.2524 0.5000 0.0000 1
O O15 4 0.2556 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2360 1
O O17 2 0.5000 0.5000 0.2482 1
] | 2.791 | 0.30788747931605076 |
MP | LiMn2(BO3)2 | data_[Li5Mn10B10O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.2801]
_cell_length_b [5.7910]
_cell_length_c [20.4866]
_cell_angle_alpha [86.7411]
_cell_angle_beta [82.7774]
_cell_angle_gamma [89.5167]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn2(BO3)2]
_chemical_formula_sum '[Li5 Mn10 B10 O30]'
_cell_volume [620.4452]
_cell_formula_units_Z [5]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0138 0.7165 0.3108 1
Li Li1 1 0.3918 0.8902 0.8947 1
Li Li2 1 0.4138 0.3169 0.5106 1
Li Li3 1 0.6130 0.1163 0.1086 1
Li Li4 1 0.8087 0.9140 0.7090 1
Mn Mn5 1 0.0969 0.8873 0.4335 1
Mn Mn6 1 0.1074 0.9089 0.1700 1
Mn Mn7 1 0.2890 0.6754 0.0332 1
Mn Mn8 1 0.3005 0.7077 0.7716 1
Mn Mn9 1 0.4957 0.4851 0.6340 1
Mn Mn10 1 0.5094 0.5154 0.3695 1
Mn Mn11 1 0.6975 0.2855 0.2331 1
Mn Mn12 1 0.7175 0.3263 0.9665 1
Mn Mn13 1 0.9095 0.1155 0.5697 1
Mn Mn14 1 0.9101 0.1054 0.8292 1
B B15 1 0.0428 0.6154 0.5635 1
B B16 1 0.1575 0.1778 0.0384 1
B B17 1 0.2429 0.4106 0.1631 1
B B18 1 0.3541 0.9792 0.6366 1
B B19 1 0.4468 0.2134 0.7653 1
B B20 1 0.5537 0.7795 0.2365 1
B B21 1 0.6427 0.0156 0.3633 1
B B22 1 0.7571 0.5917 0.8345 1
B B23 1 0.8468 0.8267 0.9604 1
B B24 1 0.9538 0.3813 0.4366 1
O O25 1 0.0770 0.2243 0.4776 1
O O26 1 0.0786 0.2357 0.1933 1
O O27 1 0.0917 0.9869 0.6433 1
O O28 1 0.1023 0.8221 0.9560 1
O O29 1 0.1042 0.5324 0.3939 1
O O30 1 0.1235 0.6032 0.1345 1
O O31 1 0.2716 0.0072 0.0774 1
O O32 1 0.2919 0.7831 0.2434 1
O O33 1 0.2965 0.0388 0.8034 1
O O34 1 0.2978 0.5904 0.5572 1
O O35 1 0.3199 0.3989 0.7361 1
O O36 1 0.3208 0.3348 0.0025 1
O O37 1 0.4743 0.8218 0.6780 1
O O38 1 0.4780 0.8412 0.3938 1
O O39 1 0.4957 0.6157 0.8435 1
O O40 1 0.4980 0.3877 0.1565 1
O O41 1 0.5042 0.1313 0.5940 1
O O42 1 0.5263 0.2095 0.3342 1
O O43 1 0.6786 0.6233 0.2775 1
O O44 1 0.6869 0.6510 0.9914 1
O O45 1 0.6919 0.3869 0.4432 1
O O46 1 0.7012 0.1938 0.7544 1
O O47 1 0.7027 0.9307 0.1935 1
O O48 1 0.7159 0.0102 0.9285 1
O O49 1 0.8674 0.4242 0.8726 1
O O50 1 0.8778 0.4412 0.5941 1
O O51 1 0.8956 0.1879 0.0407 1
O O52 1 0.8977 0.9911 0.3569 1
O O53 1 0.9086 0.7438 0.7915 1
O O54 1 0.9268 0.8095 0.5344 1
] | 0.25 | 0.027578599007170437 |
MP | Al2Si2H4O9 | data_[Al4Si4H8O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.2480]
_cell_length_b [9.0192]
_cell_length_c [7.1375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Al2Si2H4O9]
_chemical_formula_sum '[Al4 Si4 H8 O18]'
_cell_volume [337.6654]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1766 0.1645 0.4822 1
Si Si1 4 0.4927 0.1707 0.8709 1
H H2 4 0.3358 0.3227 0.2214 1
H H3 2 0.3833 0.5000 0.6457 1
H H4 2 0.3962 0.0000 0.2397 1
O O5 4 0.2521 0.2554 0.9661 1
O O6 4 0.3615 0.3080 0.3562 1
O O7 4 0.4862 0.1888 0.6450 1
O O8 2 0.0677 0.0000 0.6354 1
O O9 2 0.2823 0.0000 0.3446 1
O O10 2 0.4941 0.0000 0.9485 1
] | 4.943 | 0.5452840595697739 |
MP | Zn3SbN3 | data_[Zn6Sb2N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.8765]
_cell_length_b [6.6401]
_cell_length_c [5.6659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.3408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zn3SbN3]
_chemical_formula_sum '[Zn6 Sb2 N6]'
_cell_volume [211.0396]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0355 0.2811 0.5181 1
Zn Zn1 2 0.1428 0.5000 0.1173 1
Sb Sb2 2 0.0601 0.0000 0.0045 1
N N3 4 0.1770 0.2352 0.3007 1
N N4 2 0.1980 0.5000 0.8127 1
] | 1.535 | 0.16933259790402647 |
MP | Ca(ZnN)2 | data_[Ca1Zn2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.4792]
_cell_length_b [3.4792]
_cell_length_c [6.0469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca(ZnN)2]
_chemical_formula_sum '[Ca1 Zn2 N2]'
_cell_volume [63.3912]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.5000 1
Zn Zn1 2 0.3333 0.6667 0.8607 1
N N2 2 0.3333 0.6667 0.2412 1
] | 0.638 | 0.07038058466629896 |
MP | BaI2 | data_[Ba4I8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0237]
_cell_length_b [5.4193]
_cell_length_c [10.8434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaI2]
_chemical_formula_sum '[Ba4 I8]'
_cell_volume [530.2678]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2454 0.2500 0.1144 1
I I1 4 0.0229 0.2500 0.8355 1
I I2 4 0.1418 0.2500 0.4273 1
] | 3.453 | 0.38091560948703806 |
MP | Hg3SO6 | data_[Hg9S3O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [7.1791]
_cell_length_b [7.1791]
_cell_length_c [10.6448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [Hg3SO6]
_chemical_formula_sum '[Hg9 S3 O18]'
_cell_volume [475.1297]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 6 0.1936 0.4989 0.3265 1
Hg Hg1 3 0.0000 0.7033 0.6667 1
S S2 3 0.0000 0.2283 0.6667 1
O O3 6 0.0348 0.8466 0.4065 1
O O4 6 0.1214 0.4118 0.5763 1
O O5 6 0.1438 0.4729 0.0455 1
] | 0.56 | 0.061776061776061784 |
MP | Na5Pr4Si4O16F | data_[Na10Pr8Si8O32F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [12.1268]
_cell_length_b [12.1268]
_cell_length_c [5.5230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Na5Pr4Si4O16F]
_chemical_formula_sum '[Na10 Pr8 Si8 O32 F2]'
_cell_volume [812.2109]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.0892 0.6048 0.4920 1
Na Na1 2 0.0000 0.0000 0.0000 1
Pr Pr2 8 0.1176 0.1849 0.4840 1
Si Si3 8 0.1012 0.7524 0.9923 1
O O4 8 0.0369 0.7907 0.7453 1
O O5 8 0.0454 0.8092 0.2317 1
O O6 8 0.1053 0.6165 0.0157 1
O O7 8 0.2014 0.2293 0.0418 1
F F8 2 0.0000 0.0000 0.5000 1
] | 4.466 | 0.4926640926640927 |
MP | Pd(SeCl3)2 | data_[Pd4Se8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.6480]
_cell_length_b [8.8007]
_cell_length_c [7.7090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0862]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Pd(SeCl3)2]
_chemical_formula_sum '[Pd4 Se8 Cl24]'
_cell_volume [1174.9876]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pd Pd0 4 0.0000 0.1626 0.2500 1
Se Se1 8 0.0978 0.1669 0.0656 1
Cl Cl2 8 0.0749 0.1622 0.5348 1
Cl Cl3 8 0.1060 0.4175 0.0438 1
Cl Cl4 8 0.2106 0.1243 0.2324 1
] | 1.7 | 0.18753447324875896 |
MP | CaAl2Si3H6O13 | data_[Ca4Al8Si12H24O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.5739]
_cell_length_b [19.1795]
_cell_length_c [9.9045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CaAl2Si3H6O13]
_chemical_formula_sum '[Ca4 Al8 Si12 H24 O52]'
_cell_volume [1179.4503]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2648 0.1069 0.5521 1
Al Al1 4 0.0390 0.2885 0.6001 1
Al Al2 4 0.4510 0.0336 0.9334 1
Si Si3 4 0.1650 0.1677 0.8313 1
Si Si4 4 0.3448 0.0816 0.1992 1
Si Si5 4 0.3724 0.3791 0.4974 1
H H6 4 0.1058 0.1906 0.2756 1
H H7 4 0.1366 0.3009 0.0453 1
H H8 4 0.2010 0.2442 0.4077 1
H H9 4 0.2231 0.3423 0.1912 1
H H10 4 0.2918 0.3964 0.8746 1
H H11 4 0.3409 0.4707 0.9491 1
O O12 4 0.0188 0.3556 0.7162 1
O O13 4 0.0914 0.3305 0.1111 1
O O14 4 0.0947 0.1112 0.1336 1
O O15 4 0.1033 0.2052 0.6759 1
O O16 4 0.1734 0.1947 0.3788 1
O O17 4 0.2282 0.4503 0.4691 1
O O18 4 0.2402 0.3128 0.5267 1
O O19 4 0.2870 0.2185 0.9638 1
O O20 4 0.3072 0.0996 0.8156 1
O O21 4 0.3755 0.0210 0.0889 1
O O22 4 0.3758 0.0489 0.3566 1
O O23 4 0.4060 0.4247 0.9408 1
O O24 4 0.4379 0.3611 0.3529 1
] | 5.116 | 0.5643684500827358 |
MP | LiFe5O8 | data_[Li8Fe40O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3766]
_cell_length_b [8.4141]
_cell_length_c [16.7657]
_cell_angle_alpha [90.2334]
_cell_angle_beta [90.2070]
_cell_angle_gamma [90.0670]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFe5O8]
_chemical_formula_sum '[Li8 Fe40 O64]'
_cell_volume [1181.6586]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1288 0.8756 0.3155 1
Li Li1 1 0.3696 0.8772 0.4352 1
Li Li2 1 0.3729 0.3763 0.6861 1
Li Li3 1 0.3752 0.3781 0.1882 1
Li Li4 1 0.3775 0.8729 0.9372 1
Li Li5 1 0.8754 0.6270 0.0651 1
Li Li6 1 0.8767 0.6312 0.5637 1
Li Li7 1 0.8778 0.8679 0.6839 1
Fe Fe8 1 0.1221 0.6353 0.4387 1
Fe Fe9 1 0.1229 0.3791 0.5644 1
Fe Fe10 1 0.1264 0.3780 0.0646 1
Fe Fe11 1 0.1264 0.1248 0.6868 1
Fe Fe12 1 0.1278 0.1237 0.1920 1
Fe Fe13 1 0.1282 0.6320 0.9410 1
Fe Fe14 1 0.1285 0.8732 0.8101 1
Fe Fe15 1 0.2543 0.2521 0.3750 1
Fe Fe16 1 0.2544 0.2554 0.8758 1
Fe Fe17 1 0.2553 0.7515 0.1267 1
Fe Fe18 1 0.2579 0.7539 0.6263 1
Fe Fe19 1 0.3731 0.6276 0.3114 1
Fe Fe20 1 0.3742 0.1252 0.0637 1
Fe Fe21 1 0.3756 0.6258 0.8118 1
Fe Fe22 1 0.3777 0.1250 0.5620 1
Fe Fe23 1 0.4932 0.9932 0.7458 1
Fe Fe24 1 0.4934 0.5053 0.0015 1
Fe Fe25 1 0.4957 0.4955 0.4985 1
Fe Fe26 1 0.5013 0.9958 0.2504 1
Fe Fe27 1 0.6177 0.3764 0.8089 1
Fe Fe28 1 0.6220 0.1174 0.9376 1
Fe Fe29 1 0.6252 0.1268 0.4366 1
Fe Fe30 1 0.6260 0.3732 0.3120 1
Fe Fe31 1 0.6261 0.8703 0.0637 1
Fe Fe32 1 0.6270 0.6230 0.1874 1
Fe Fe33 1 0.6287 0.8739 0.5608 1
Fe Fe34 1 0.6293 0.6230 0.6818 1
Fe Fe35 1 0.7499 0.7510 0.8747 1
Fe Fe36 1 0.7530 0.7529 0.3755 1
Fe Fe37 1 0.7547 0.2537 0.1280 1
Fe Fe38 1 0.7568 0.2532 0.6235 1
Fe Fe39 1 0.8726 0.3739 0.4366 1
Fe Fe40 1 0.8727 0.3808 0.9407 1
Fe Fe41 1 0.8741 0.1232 0.3137 1
Fe Fe42 1 0.8742 0.8729 0.1883 1
Fe Fe43 1 0.8751 0.1208 0.8074 1
Fe Fe44 1 0.9928 0.9962 0.5006 1
Fe Fe45 1 0.9935 0.4996 0.2491 1
Fe Fe46 1 0.9946 0.9970 0.0022 1
Fe Fe47 1 0.9970 0.4972 0.7477 1
O O48 1 0.1068 0.1306 0.3095 1
O O49 1 0.1072 0.8844 0.1843 1
O O50 1 0.1078 0.3780 0.4404 1
O O51 1 0.1176 0.3661 0.1801 1
O O52 1 0.1180 0.3831 0.9447 1
O O53 1 0.1194 0.8665 0.4374 1
O O54 1 0.1218 0.1192 0.8071 1
O O55 1 0.1234 0.3574 0.6835 1
O O56 1 0.1249 0.8683 0.9350 1
O O57 1 0.1255 0.8918 0.6907 1
O O58 1 0.1268 0.6160 0.5599 1
O O59 1 0.1301 0.6115 0.0593 1
O O60 1 0.1310 0.1388 0.0662 1
O O61 1 0.1330 0.1275 0.5688 1
O O62 1 0.1332 0.6206 0.3145 1
O O63 1 0.1376 0.6323 0.8153 1
O O64 1 0.3599 0.1283 0.6841 1
O O65 1 0.3608 0.3658 0.0622 1
O O66 1 0.3643 0.3614 0.5620 1
O O67 1 0.3658 0.1253 0.1840 1
O O68 1 0.3662 0.6246 0.9284 1
O O69 1 0.3667 0.6256 0.4318 1
O O70 1 0.3687 0.8580 0.8135 1
O O71 1 0.3775 0.8659 0.3121 1
O O72 1 0.3835 0.3898 0.8135 1
O O73 1 0.3846 0.6249 0.6960 1
O O74 1 0.3856 0.1247 0.9414 1
O O75 1 0.3918 0.8849 0.0629 1
O O76 1 0.3928 0.1264 0.4402 1
O O77 1 0.3935 0.8864 0.5620 1
O O78 1 0.3943 0.6232 0.1906 1
O O79 1 0.3944 0.3795 0.3118 1
O O80 1 0.6126 0.6187 0.8094 1
O O81 1 0.6179 0.1320 0.5558 1
O O82 1 0.6200 0.6211 0.5671 1
O O83 1 0.6205 0.1152 0.0608 1
O O84 1 0.6218 0.6370 0.0699 1
O O85 1 0.6230 0.6093 0.3071 1
O O86 1 0.6251 0.3809 0.6920 1
O O87 1 0.6262 0.8666 0.6813 1
O O88 1 0.6281 0.8812 0.9462 1
O O89 1 0.6289 0.1314 0.8155 1
O O90 1 0.6311 0.3684 0.9349 1
O O91 1 0.6316 0.8933 0.4426 1
O O92 1 0.6324 0.3883 0.1948 1
O O93 1 0.6364 0.3629 0.4301 1
O O94 1 0.6375 0.8608 0.1819 1
O O95 1 0.6384 0.1369 0.3176 1
O O96 1 0.8558 0.8745 0.5631 1
O O97 1 0.8595 0.8754 0.0704 1
O O98 1 0.8596 0.6402 0.1897 1
O O99 1 0.8604 0.1379 0.4311 1
O O100 1 0.8612 0.6222 0.6891 1
O O101 1 0.8621 0.3597 0.3181 1
O O102 1 0.8638 0.3646 0.8181 1
O O103 1 0.8663 0.1349 0.9338 1
O O104 1 0.8666 0.8932 0.3052 1
O O105 1 0.8794 0.1113 0.1948 1
O O106 1 0.8801 0.6051 0.4344 1
O O107 1 0.8843 0.3707 0.5523 1
O O108 1 0.8848 0.6155 0.9371 1
O O109 1 0.8852 0.8850 0.8123 1
O O110 1 0.8894 0.3755 0.0602 1
O O111 1 0.8901 0.1286 0.6918 1
] | 1.037 | 0.11439602868174296 |
MP | Na8Zr3Ti3Mn2Si8(O17F)2 | data_[Na8Zr3Ti3Mn2Si8O34F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5954]
_cell_length_b [7.1460]
_cell_length_c [18.2420]
_cell_angle_alpha [90.2188]
_cell_angle_beta [94.5396]
_cell_angle_gamma [90.1649]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na8Zr3Ti3Mn2Si8(O17F)2]
_chemical_formula_sum '[Na8 Zr3 Ti3 Mn2 Si8 O34 F2]'
_cell_volume [727.1082]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.1316 0.3893 0.9271 1
Na Na1 1 0.2452 0.1595 0.7531 1
Na Na2 1 0.2544 0.6090 0.2505 1
Na Na3 1 0.3689 0.3852 0.5687 1
Na Na4 1 0.6326 0.6106 0.4268 1
Na Na5 1 0.7453 0.8413 0.2499 1
Na Na6 1 0.7527 0.3900 0.7520 1
Na Na7 1 0.8747 0.6163 0.0678 1
Zr Zr8 1 0.3788 0.8781 0.5743 1
Zr Zr9 1 0.6215 0.1242 0.4221 1
Zr Zr10 1 0.8825 0.1188 0.0722 1
Ti Ti11 1 0.1221 0.8744 0.9203 1
Ti Ti12 1 0.2413 0.1110 0.2481 1
Ti Ti13 1 0.7368 0.8907 0.7507 1
Mn Mn14 1 0.2456 0.6373 0.7526 1
Mn Mn15 1 0.7450 0.3602 0.2510 1
Si Si16 1 0.1138 0.3876 0.3957 1
Si Si17 1 0.1158 0.8425 0.3958 1
Si Si18 1 0.3809 0.8421 0.1026 1
Si Si19 1 0.3881 0.3864 0.1038 1
Si Si20 1 0.6111 0.1544 0.8978 1
Si Si21 1 0.6123 0.6176 0.8964 1
Si Si22 1 0.8828 0.1572 0.6058 1
Si Si23 1 0.8875 0.6129 0.6066 1
O O24 1 0.0477 0.8701 0.8209 1
O O25 1 0.0868 0.3120 0.3101 1
O O26 1 0.1259 0.6708 0.5659 1
O O27 1 0.1298 0.4494 0.8034 1
O O28 1 0.1337 0.6157 0.3907 1
O O29 1 0.1366 0.9174 0.3120 1
O O30 1 0.1401 0.0963 0.5791 1
O O31 1 0.1416 0.3245 0.0573 1
O O32 1 0.1472 0.9055 0.0488 1
O O33 1 0.3516 0.9084 0.4503 1
O O34 1 0.3519 0.0829 0.9215 1
O O35 1 0.3552 0.9184 0.1868 1
O O36 1 0.3597 0.3221 0.4415 1
O O37 1 0.3695 0.6905 0.9333 1
O O38 1 0.3769 0.6145 0.1107 1
O O39 1 0.4092 0.3096 0.1893 1
O O40 1 0.4426 0.8605 0.6897 1
O O41 1 0.5510 0.1317 0.3121 1
O O42 1 0.5873 0.6823 0.8093 1
O O43 1 0.6178 0.3862 0.8970 1
O O44 1 0.6271 0.3261 0.0639 1
O O45 1 0.6308 0.5475 0.3034 1
O O46 1 0.6333 0.0879 0.8118 1
O O47 1 0.6409 0.9023 0.0775 1
O O48 1 0.6419 0.6762 0.5606 1
O O49 1 0.6473 0.0930 0.5522 1
O O50 1 0.8538 0.0874 0.9478 1
O O51 1 0.8601 0.9016 0.4238 1
O O52 1 0.8610 0.0796 0.6895 1
O O53 1 0.8650 0.6885 0.9384 1
O O54 1 0.8756 0.3846 0.6137 1
O O55 1 0.8793 0.3271 0.4378 1
O O56 1 0.9145 0.6924 0.6923 1
O O57 1 0.9424 0.1410 0.1875 1
F F58 1 0.3974 0.4319 0.6893 1
F F59 1 0.8959 0.5673 0.1891 1
] | 1.243 | 0.13712079426365142 |
MP | LiNbF6 | data_[Li3Nb3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.4107]
_cell_length_b [5.4107]
_cell_length_c [13.7514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiNbF6]
_chemical_formula_sum '[Li3 Nb3 F18]'
_cell_volume [348.6427]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 -0.0000 0.0000 0.5000 1
Nb Nb1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0098 0.5910 0.7480 1
] | 4.764 | 0.5255377826806399 |
MP | Ba2Pb(SO4)3 | data_[Ba8Pb4S12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.2135]
_cell_length_b [5.5475]
_cell_length_c [26.6619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3025]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ba2Pb(SO4)3]
_chemical_formula_sum '[Ba8 Pb4 S12 O48]'
_cell_volume [1066.9140]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.1585 0.0000 0.7286 1
Ba Ba1 1 0.1587 0.0000 0.0611 1
Ba Ba2 1 0.1587 0.0000 0.3950 1
Ba Ba3 1 0.3413 0.0000 0.8947 1
Ba Ba4 1 0.3417 0.0000 0.2275 1
Ba Ba5 1 0.3418 0.0000 0.5609 1
Ba Ba6 1 0.8413 0.5000 0.2715 1
Ba Ba7 1 0.8414 0.5000 0.6048 1
Pb Pb8 1 0.6663 0.5000 0.1031 1
Pb Pb9 1 0.6667 0.5000 0.4370 1
Pb Pb10 1 0.6674 0.5000 0.7707 1
Pb Pb11 1 0.8328 0.5000 0.9368 1
S S12 1 0.1875 0.5000 0.8128 1
S S13 1 0.1889 0.5000 0.1456 1
S S14 1 0.1890 0.5000 0.4789 1
S S15 1 0.3120 0.5000 0.3128 1
S S16 1 0.3121 0.5000 0.6462 1
S S17 1 0.3125 0.5000 0.9794 1
S S18 1 0.6865 0.0000 0.6892 1
S S19 1 0.6867 0.0000 0.3558 1
S S20 1 0.6869 0.0000 0.0210 1
S S21 1 0.8107 0.0000 0.1861 1
S S22 1 0.8107 0.0000 0.5195 1
S S23 1 0.8132 0.0000 0.8544 1
O O24 2 0.1900 0.2813 0.3072 1
O O25 2 0.1901 0.2813 0.6406 1
O O26 2 0.1910 0.2817 0.9731 1
O O27 2 0.3089 0.2817 0.8067 1
O O28 2 0.3100 0.2815 0.1396 1
O O29 2 0.3100 0.2815 0.4730 1
O O30 2 0.6887 0.2202 0.5241 1
O O31 2 0.6887 0.2202 0.1907 1
O O32 2 0.6913 0.2216 0.8595 1
O O33 2 0.8082 0.2205 0.6953 1
O O34 2 0.8083 0.2205 0.3619 1
O O35 2 0.8088 0.2216 0.0262 1
O O36 1 0.0437 0.5000 0.7719 1
O O37 1 0.0446 0.5000 0.1049 1
O O38 1 0.0449 0.5000 0.4383 1
O O39 1 0.1029 0.5000 0.8634 1
O O40 1 0.1046 0.5000 0.5295 1
O O41 1 0.1048 0.5000 0.1961 1
O O42 1 0.3975 0.5000 0.0301 1
O O43 1 0.3996 0.5000 0.3632 1
O O44 1 0.3998 0.5000 0.6966 1
O O45 1 0.4507 0.5000 0.2716 1
O O46 1 0.4508 0.5000 0.6049 1
O O47 1 0.4558 0.5000 0.9387 1
O O48 1 0.5466 0.0000 0.7298 1
O O49 1 0.5467 0.0000 0.3964 1
O O50 1 0.5509 0.0000 0.0627 1
O O51 1 0.5995 0.0000 0.9708 1
O O52 1 0.6045 0.0000 0.3049 1
O O53 1 0.6045 0.0000 0.6383 1
O O54 1 0.8998 0.0000 0.8044 1
O O55 1 0.9023 0.0000 0.4703 1
O O56 1 0.9024 0.0000 0.1368 1
O O57 1 0.9460 0.0000 0.2286 1
O O58 1 0.9460 0.0000 0.5621 1
O O59 1 0.9498 0.0000 0.8964 1
] | 4.27 | 0.47104247104247104 |
MP | Bi2O3 | data_[Bi2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.9134]
_cell_length_b [3.9134]
_cell_length_c [5.8426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Bi2O3]
_chemical_formula_sum '[Bi2 O3]'
_cell_volume [89.4806]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 2 0.0000 0.5000 0.7775 1
O O1 1 0.0000 0.0000 0.0000 1
O O2 1 0.0000 0.0000 0.5000 1
O O3 1 0.5000 0.5000 0.0000 1
] | 0.1 | 0.011031439602868176 |
MP | Cs2TlBiCl6 | data_[Cs8Tl4Bi4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.5821]
_cell_length_b [11.5821]
_cell_length_c [11.5821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2TlBiCl6]
_chemical_formula_sum '[Cs8 Tl4 Bi4 Cl24]'
_cell_volume [1553.6708]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Tl Tl1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2351 1
] | 2.202 | 0.2429123000551572 |
MP | Na(LiSi2)3 | data_[Na4Li12Si24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [18.0059]
_cell_length_b [3.7997]
_cell_length_c [10.3201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na(LiSi2)3]
_chemical_formula_sum '[Na4 Li12 Si24]'
_cell_volume [706.0679]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0755 0.2500 0.7497 1
Li Li1 4 0.0279 0.2500 0.4088 1
Li Li2 4 0.0677 0.7500 0.9845 1
Li Li3 4 0.1874 0.2500 0.0610 1
Si Si4 4 0.0546 0.2500 0.1658 1
Si Si5 4 0.1173 0.7500 0.2582 1
Si Si6 4 0.1179 0.7500 0.4961 1
Si Si7 4 0.1965 0.2500 0.5226 1
Si Si8 4 0.2048 0.7500 0.8585 1
Si Si9 4 0.2491 0.2500 0.7411 1
] | 0.118 | 0.013017098731384446 |
MP | La2P4O13 | data_[La8P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2592]
_cell_length_b [10.1628]
_cell_length_c [14.3337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La2P4O13]
_chemical_formula_sum '[La8 P16 O52]'
_cell_volume [1288.9068]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0166 0.5048 0.2220 1
La La1 4 0.4526 0.5001 0.2376 1
P P2 4 0.1565 0.7391 0.4400 1
P P3 4 0.2177 0.7098 0.6548 1
P P4 4 0.2912 0.2336 0.3486 1
P P5 4 0.4901 0.7487 0.4432 1
O O6 4 0.0614 0.6384 0.9143 1
O O7 4 0.1194 0.6284 0.3671 1
O O8 4 0.1214 0.6345 0.7060 1
O O9 4 0.1387 0.6817 0.5395 1
O O10 4 0.1508 0.1712 0.3638 1
O O11 4 0.2161 0.6392 0.1712 1
O O12 4 0.2550 0.1397 0.7853 1
O O13 4 0.3314 0.7153 0.9649 1
O O14 4 0.3782 0.6576 0.6763 1
O O15 4 0.3832 0.1350 0.3096 1
O O16 4 0.4005 0.2109 0.9519 1
O O17 4 0.4550 0.1298 0.5957 1
O O18 4 0.4702 0.6261 0.3817 1
] | 4.757 | 0.524765581908439 |
MP | Cs4Re6C4S9N4 | data_[Cs8Re12C8S18N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Re 1.9000 1.3500 0.7125
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [10.0454]
_cell_length_b [10.0800]
_cell_length_c [15.2884]
_cell_angle_alpha [102.1800]
_cell_angle_beta [107.6793]
_cell_angle_gamma [101.8481]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs4Re6C4S9N4]
_chemical_formula_sum '[Cs8 Re12 C8 S18 N8]'
_cell_volume [1380.1092]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0987 0.7907 0.6007 1
Cs Cs1 2 0.1018 0.3166 0.0930 1
Cs Cs2 2 0.2652 0.8963 0.3043 1
Cs Cs3 2 0.2760 0.3502 0.7683 1
Re Re4 2 0.3294 0.0153 0.9160 1
Re Re5 2 0.3298 0.5472 0.4466 1
Re Re6 2 0.3891 0.3281 0.5013 1
Re Re7 2 0.3894 0.8605 0.0335 1
Re Re8 2 0.4915 0.1406 0.0992 1
Re Re9 2 0.4918 0.4145 0.3759 1
C C10 2 0.1385 0.0370 0.8228 1
C C11 2 0.1397 0.6015 0.3824 1
C C12 2 0.2583 0.7087 0.0716 1
C C13 2 0.2655 0.1369 0.5083 1
S S14 2 0.2327 0.0117 0.0434 1
S S15 2 0.2331 0.3063 0.3400 1
S S16 2 0.2467 0.4647 0.5634 1
S S17 2 0.2474 0.7580 0.8624 1
S S18 2 0.4379 0.2702 0.9822 1
S S19 2 0.4384 0.6241 0.3378 1
S S20 2 0.4516 0.7793 0.5637 1
S S21 2 0.4519 0.0131 0.8009 1
S S22 2 0.4705 0.3403 0.2090 1
N N23 2 0.0341 0.6301 0.3419 1
N N24 2 0.0344 0.0553 0.7710 1
N N25 2 0.1785 0.6315 0.0943 1
N N26 2 0.1945 0.0350 0.5164 1
] | 1.464 | 0.16150027578599008 |
MP | LiCoPO4 | data_[Li4Co4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.9550]
_cell_length_b [6.2879]
_cell_length_c [5.0988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li4 Co4 P4 O16]'
_cell_volume [351.2232]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1675 0.0340 0.7529 1
Co Co1 4 0.0853 0.2970 0.2538 1
P P2 4 0.1717 0.5366 0.7498 1
O O3 4 0.0915 0.7362 0.8165 1
O O4 4 0.1119 0.3322 0.8670 1
O O5 4 0.1790 0.5138 0.4474 1
O O6 4 0.1981 0.0637 0.3663 1
] | 2.803 | 0.30921125206839495 |
MP | Mg(InSe2)2 | data_[Mg8In16Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [13.2475]
_cell_length_b [8.0166]
_cell_length_c [13.5533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Mg(InSe2)2]
_chemical_formula_sum '[Mg8 In16 Se32]'
_cell_volume [1439.3648]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.1023 0.3526 0.2934 1
Mg Mg1 4 0.1244 0.8710 0.6805 1
In In2 4 0.0889 0.8622 0.3178 1
In In3 4 0.1252 0.3672 0.6670 1
In In4 4 0.1624 0.1182 0.0449 1
In In5 4 0.1626 0.6137 0.0579 1
Se Se6 4 0.0263 0.3559 0.1002 1
Se Se7 4 0.0263 0.8789 0.8509 1
Se Se8 4 0.0268 0.4064 0.8385 1
Se Se9 4 0.0324 0.8651 0.1178 1
Se Se10 4 0.2122 0.8659 0.4886 1
Se Se11 4 0.2129 0.3722 0.4817 1
Se Se12 4 0.2453 0.1220 0.2282 1
Se Se13 4 0.2479 0.6193 0.2357 1
] | 0.345 | 0.0380584666298952 |
MP | Rb2Cr4O13 | data_[Rb8Cr16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [17.8560]
_cell_length_b [7.7962]
_cell_length_c [9.6121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Cr4O13]
_chemical_formula_sum '[Rb8 Cr16 O52]'
_cell_volume [1337.3165]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0692 0.1653 0.3218 1
Rb Rb1 4 0.4248 0.6411 0.1840 1
Cr Cr2 4 0.0882 0.6846 0.4404 1
Cr Cr3 4 0.2460 0.1887 0.0924 1
Cr Cr4 4 0.2488 0.6383 0.8192 1
Cr Cr5 4 0.4174 0.1862 0.0397 1
O O6 4 0.0164 0.6859 0.9246 1
O O7 4 0.0808 0.5394 0.3194 1
O O8 4 0.0896 0.5955 0.5940 1
O O9 4 0.1724 0.6828 0.9182 1
O O10 4 0.1778 0.1768 0.5794 1
O O11 4 0.2377 0.0746 0.2517 1
O O12 4 0.2409 0.0573 0.9643 1
O O13 4 0.2550 0.7286 0.1932 1
O O14 4 0.3256 0.6475 0.9114 1
O O15 4 0.3304 0.2012 0.5878 1
O O16 4 0.4129 0.1488 0.8733 1
O O17 4 0.4231 0.0080 0.1273 1
O O18 4 0.4887 0.1895 0.5781 1
] | 1.767 | 0.19492553778268065 |
MP | Sm2B4O9 | data_[Sm40B80O180]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [25.7081]
_cell_length_b [4.4844]
_cell_length_c [25.1604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8819]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sm2B4O9]
_chemical_formula_sum '[Sm40 B80 O180]'
_cell_volume [2857.5599]
_cell_formula_units_Z [20]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.0113 0.3305 0.1783 1
Sm Sm1 8 0.0635 0.1984 0.5706 1
Sm Sm2 8 0.1419 0.3222 0.2917 1
Sm Sm3 8 0.1544 0.2337 0.4595 1
Sm Sm4 8 0.2163 0.2063 0.6304 1
B B5 8 0.0305 0.1842 0.4340 1
B B6 8 0.0512 0.1741 0.7747 1
B B7 8 0.0724 0.3037 0.9689 1
B B8 8 0.0930 0.1297 0.8761 1
B B9 8 0.0995 0.1732 0.6913 1
B B10 8 0.1460 0.3101 0.1623 1
B B11 8 0.1485 0.2833 0.0582 1
B B12 8 0.1962 0.1648 0.8662 1
B B13 8 0.2412 0.2733 0.0385 1
B B14 8 0.2479 0.3269 0.2181 1
O O15 8 0.0208 0.3053 0.0849 1
O O16 8 0.0273 0.1181 0.9568 1
O O17 8 0.0475 0.1784 0.6597 1
O O18 8 0.0510 0.1428 0.2737 1
O O19 8 0.0635 0.1439 0.3889 1
O O20 8 0.0641 0.3812 0.4779 1
O O21 8 0.0645 0.3123 0.8305 1
O O22 8 0.0947 0.2863 0.7458 1
O O23 8 0.1080 0.1517 0.0156 1
O O24 8 0.1084 0.3004 0.9263 1
O O25 8 0.1188 0.1482 0.1998 1
O O26 8 0.1299 0.1787 0.1087 1
O O27 8 0.1344 0.3632 0.6643 1
O O28 8 0.1423 0.0106 0.8637 1
O O29 8 0.1532 0.4024 0.5558 1
O O30 8 0.1966 0.4742 0.8675 1
O O31 8 0.1993 0.1199 0.0557 1
O O32 8 0.2030 0.2675 0.1728 1
O O33 8 0.2119 0.0303 0.8138 1
O O34 8 0.2233 0.4350 0.9867 1
O O35 8 0.2281 0.0280 0.9186 1
O O36 8 0.2305 0.4641 0.7580 1
O O37 4 0.0000 0.3135 0.7500 1
] | 5.379 | 0.593381136238279 |
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