Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | ZrCuF3 | data_[Zr4Cu4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.3993]
_cell_length_b [5.5465]
_cell_length_c [19.6515]
_cell_angle_alpha [95.4193]
_cell_angle_beta [91.2052]
_cell_angle_gamma [105.6883]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrCuF3]
_chemical_formula_sum '[Zr4 Cu4 F12]'
_cell_volume [354.6929]
_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
[
Zr Zr0 1 0.0359 0.2243 0.3919 1
Zr Zr1 1 0.2797 0.7183 0.1392 1
Zr Zr2 1 0.6370 0.2265 0.8859 1
Zr Zr3 1 0.8008 0.7292 0.6398 1
Cu Cu4 1 0.0422 0.0468 0.9751 1
Cu Cu5 1 0.2710 0.5684 0.7328 1
Cu Cu6 1 0.5114 0.0325 0.4795 1
Cu Cu7 1 0.7635 0.5349 0.2274 1
F F8 1 0.0364 0.8617 0.0611 1
F F9 1 0.1005 0.9448 0.3288 1
F F10 1 0.1069 0.3558 0.8190 1
F F11 1 0.1464 0.0630 0.6752 1
F F12 1 0.3251 0.4250 0.0789 1
F F13 1 0.3501 0.9275 0.8228 1
F F14 1 0.4388 0.5425 0.4278 1
F F15 1 0.4822 0.8655 0.5680 1
F F16 1 0.6245 0.0499 0.1787 1
F F17 1 0.6371 0.5634 0.9268 1
F F18 1 0.7937 0.3722 0.3145 1
F F19 1 0.8660 0.4490 0.5762 1
] | 0.474 | 0.602 | 0.1979 | 0.3335 |
MP | InAgS2 | data_[In3Ag3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8822]
_cell_length_b [3.8822]
_cell_length_c [20.7491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [InAgS2]
_chemical_formula_sum '[In3 Ag3 S6]'
_cell_volume [270.8230]
_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
[
In In0 3 0.0000 0.0000 0.0009 1
Ag Ag1 3 0.0000 0.0000 0.8498 1
S S2 3 0.0000 0.0000 0.2584 1
S S3 3 0.0000 0.0000 0.7319 1
] | 0.483 | 0.083 | 0.2004 | 0.0805 |
MP | Mg4SiN4 | data_[Mg16Si4N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.2235]
_cell_length_b [10.2748]
_cell_length_c [8.3750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Mg4SiN4]
_chemical_formula_sum '[Mg16 Si4 N16]'
_cell_volume [449.4847]
_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 8 0.1489 0.1293 0.8915 1
Mg Mg1 4 0.1920 0.2500 0.2500 1
Mg Mg2 4 0.2500 0.0000 0.5542 1
Si Si3 4 0.2500 0.0000 0.2340 1
N N4 8 0.0356 0.1002 0.1271 1
N N5 8 0.0540 0.6073 0.1517 1
] | 1.799 | 0.174 | 0.432 | 0.1408 |
MP | Fe3P4(H3O5)4 | data_[Fe6P8H24O40]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.2079]
_cell_length_b [17.0766]
_cell_length_c [10.1696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.5920]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe3P4(H3O5)4]
_chemical_formula_sum '[Fe6 P8 H24 O40]'
_cell_volume [786.4469]
_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
[
Fe Fe0 4 0.1209 0.2031 0.3721 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
P P2 4 0.2491 0.6946 0.5041 1
P P3 4 0.4537 0.5813 0.1926 1
H H4 4 0.0022 0.6178 0.6604 1
H H5 4 0.1798 0.0550 0.8042 1
H H6 4 0.2247 0.5040 0.9932 1
H H7 4 0.3162 0.2005 0.6762 1
H H8 4 0.3828 0.5862 0.4283 1
H H9 4 0.4198 0.7036 0.8584 1
O O10 4 0.0058 0.0614 0.8154 1
O O11 4 0.0554 0.7005 0.5783 1
O O12 4 0.1169 0.7377 0.3510 1
O O13 4 0.2087 0.6418 0.1458 1
O O14 4 0.2551 0.6016 0.4755 1
O O15 4 0.3065 0.1091 0.3417 1
O O16 4 0.3136 0.5014 0.1031 1
O O17 4 0.3787 0.1824 0.6043 1
O O18 4 0.4189 0.0555 0.1404 1
O O19 4 0.4319 0.2206 0.8893 1
] | 2.401 | 0.016 | 0.4963 | 0.0221 |
MP | Li2Cu(PO3)4 | data_[Li8Cu4P16O48]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4341]
_cell_length_b [9.4313]
_cell_length_c [10.1338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2Cu(PO3)4]
_chemical_formula_sum '[Li8 Cu4 P16 O48]'
_cell_volume [901.6618]
_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 0.0089 0.0958 0.8206 1
Cu Cu1 4 0.0024 0.7500 0.7935 1
P P2 8 0.2129 0.5344 0.6046 1
P P3 4 0.1982 0.7500 0.3892 1
P P4 4 0.2234 0.2500 0.4660 1
O O5 8 0.1180 0.5624 0.7218 1
O O6 8 0.1295 0.0544 0.1163 1
O O7 8 0.1499 0.6172 0.4790 1
O O8 8 0.1761 0.1250 0.5623 1
O O9 4 0.1019 0.7500 0.2720 1
O O10 4 0.1165 0.7500 0.9505 1
O O11 4 0.1355 0.2500 0.3441 1
O O12 4 0.1446 0.2500 0.8708 1
] | 0.295 | 0.021 | 0.143 | 0.0275 |
MP | KNb5Pb2O15 | data_[K2Nb10Pb4O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.9825]
_cell_length_b [12.9389]
_cell_length_c [12.8889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [KNb5Pb2O15]
_chemical_formula_sum '[K2 Nb10 Pb4 O30]'
_cell_volume [664.1500]
_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 0.0764 0.6740 1
Nb Nb1 2 0.0000 0.0394 0.9150 1
Nb Nb2 2 0.0000 0.1750 0.2023 1
Nb Nb3 2 0.0000 0.2411 0.5024 1
Nb Nb4 2 0.0000 0.3353 0.7828 1
Nb Nb5 2 0.0000 0.4649 0.0685 1
Pb Pb6 2 0.5000 0.2537 0.9902 1
Pb Pb7 2 0.5000 0.3693 0.3208 1
O O8 2 0.0000 0.0373 0.2885 1
O O9 2 0.0000 0.0964 0.5046 1
O O10 2 0.0000 0.1077 0.0725 1
O O11 2 0.0000 0.1800 0.8628 1
O O12 2 0.0000 0.2534 0.6561 1
O O13 2 0.0000 0.2640 0.3456 1
O O14 2 0.0000 0.3142 0.1431 1
O O15 2 0.0000 0.3814 0.9383 1
O O16 2 0.0000 0.4094 0.4979 1
O O17 2 0.0000 0.4664 0.7182 1
O O18 2 0.5000 0.0459 0.9297 1
O O19 2 0.5000 0.1817 0.2170 1
O O20 2 0.5000 0.2584 0.4892 1
O O21 2 0.5000 0.3242 0.8024 1
O O22 2 0.5000 0.4494 0.0824 1
] | 1.762 | 0.02 | 0.4275 | 0.0264 |
MP | LiMnPH2O5 | data_[Li4Mn4P4H8O20]
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
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.1871]
_cell_length_b [8.2012]
_cell_length_c [5.1575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiMnPH2O5]
_chemical_formula_sum '[Li4 Mn4 P4 H8 O20]'
_cell_volume [473.1836]
_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 0.1156 0.8775 0.6950 1
Mn Mn1 4 0.1960 0.6884 0.2013 1
P P2 4 0.1643 0.0883 0.1911 1
H H3 4 0.0097 0.4295 0.8733 1
H H4 4 0.0404 0.3121 0.6437 1
O O5 4 0.0111 0.5964 0.1921 1
O O6 4 0.0485 0.1771 0.1270 1
O O7 4 0.1679 0.9164 0.0576 1
O O8 4 0.1802 0.0633 0.4911 1
O O9 4 0.2230 0.6852 0.5940 1
] | 3.12 | 0.068 | 0.5576 | 0.069 |
MP | Li2Mg3Si2 | data_[Li6Mg9Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5025]
_cell_length_b [4.5025]
_cell_length_c [22.0763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li2Mg3Si2]
_chemical_formula_sum '[Li6 Mg9 Si6]'
_cell_volume [387.5784]
_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 0.2547 1
Li Li1 3 0.0000 0.0000 0.6307 1
Mg Mg2 3 0.0000 0.0000 0.1186 1
Mg Mg3 3 0.0000 0.0000 0.3755 1
Mg Mg4 3 0.0000 0.0000 0.8730 1
Si Si5 3 0.0000 0.0000 0.5018 1
Si Si6 3 0.0000 0.0000 0.9957 1
] | 0.21 | 0.012 | 0.1121 | 0.0176 |
MP | BaCaLu2F10 | data_[Ba4Ca4Lu8F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
Lu 1.2700 1.7500 1.0010
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.0838]
_cell_length_b [8.0838]
_cell_length_c [11.7210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [BaCaLu2F10]
_chemical_formula_sum '[Ba4 Ca4 Lu8 F40]'
_cell_volume [765.9419]
_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 0.5000 0.2500 1
Ca Ca1 4 0.0000 0.0000 0.2442 1
Lu Lu2 8 0.2383 0.2383 0.0000 1
F F3 16 0.0000 0.2322 0.1082 1
F F4 16 0.1746 0.1746 0.6612 1
F F5 8 0.0000 0.3323 0.5000 1
] | 6.809 | 0.008 | 0.7512 | 0.0128 |
MP | OsXeO3F8 | data_[Os8Xe8O24F64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
Xe 2.6000 2.16 0.6200
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [17.6369]
_cell_length_b [17.6369]
_cell_length_c [5.6991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [OsXeO3F8]
_chemical_formula_sum '[Os8 Xe8 O24 F64]'
_cell_volume [1772.7760]
_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
[
Os Os0 8 0.0491 0.6724 0.7160 1
Xe Xe1 8 0.0920 0.1854 0.7720 1
O O2 8 0.0295 0.5834 0.8213 1
O O3 8 0.0753 0.6562 0.4307 1
O O4 8 0.1330 0.6954 0.8489 1
F F5 8 0.0096 0.2812 0.9883 1
F F6 8 0.0355 0.7873 0.6374 1
F F7 8 0.0512 0.1366 0.0628 1
F F8 8 0.0527 0.0948 0.6016 1
F F9 8 0.0603 0.3142 0.6018 1
F F10 8 0.1132 0.8249 0.1634 1
F F11 8 0.1555 0.2034 0.4863 1
F F12 8 0.1627 0.2517 0.9571 1
] | 2.341 | 0.108 | 0.4905 | 0.0985 |
MP | NaLa6Ga3S14 | data_[Na1La6Ga3S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
La 1.1000 1.9500 1.1720
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.2405]
_cell_length_b [10.2405]
_cell_length_c [6.1508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [NaLa6Ga3S14]
_chemical_formula_sum '[Na1 La6 Ga3 S14]'
_cell_volume [558.6005]
_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 0.0000 0.0000 0.7384 1
La La1 3 0.1417 0.3762 0.4988 1
La La2 3 0.3738 0.2335 0.0081 1
Ga Ga3 1 0.0000 0.0000 0.2333 1
Ga Ga4 1 0.3333 0.6667 0.0856 1
Ga Ga5 1 0.6667 0.3333 0.5829 1
S S6 3 0.0909 0.2424 0.9955 1
S S7 3 0.0985 0.5794 0.2368 1
S S8 3 0.2347 0.1431 0.4481 1
S S9 3 0.5177 0.0985 0.7328 1
S S10 1 0.3333 0.6667 0.7181 1
S S11 1 0.6667 0.3333 0.2150 1
] | 1.969 | 0.02 | 0.4517 | 0.0264 |
MP | Ta2O5 | data_[Ta4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.1390]
_cell_length_b [5.2091]
_cell_length_c [5.8272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.7709]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ta2O5]
_chemical_formula_sum '[Ta4 O10]'
_cell_volume [163.3403]
_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
[
Ta Ta0 4 0.1913 0.9643 0.2946 1
O O1 4 0.0768 0.2912 0.3545 1
O O2 4 0.1732 0.9380 0.9608 1
O O3 2 0.0000 0.7222 0.5000 1
] | 2.473 | 0.417 | 0.5031 | 0.262 |
MP | Lu(HO)3 | data_[Lu4H12O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0862]
_cell_length_b [7.0995]
_cell_length_c [7.1129]
_cell_angle_alpha [108.7401]
_cell_angle_beta [111.8421]
_cell_angle_gamma [107.4051]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Lu(HO)3]
_chemical_formula_sum '[Lu4 H12 O12]'
_cell_volume [276.5770]
_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
[
Lu Lu0 1 0.0216 0.5279 0.0179 1
Lu Lu1 1 0.4997 0.0112 0.0381 1
Lu Lu2 1 0.5041 0.4924 0.4820 1
Lu Lu3 1 0.9872 0.9976 0.4926 1
H H4 1 0.0368 0.7114 0.6793 1
H H5 1 0.1696 0.6236 0.4602 1
H H6 1 0.1957 0.4106 0.7936 1
H H7 1 0.3199 0.0440 0.3694 1
H H8 1 0.3444 0.3139 0.0263 1
H H9 1 0.3889 0.6037 0.7937 1
H H10 1 0.5356 0.1657 0.7040 1
H H11 1 0.5524 0.8356 0.3875 1
H H12 1 0.6768 0.6782 0.9953 1
H H13 1 0.6815 0.0333 0.7196 1
H H14 1 0.7046 0.5393 0.1584 1
H H15 1 0.8264 0.3553 0.5364 1
O O16 1 0.1318 0.3001 0.8361 1
O O17 1 0.1562 0.8301 0.6783 1
O O18 1 0.1889 0.5213 0.3421 1
O O19 1 0.3050 0.8226 0.1372 1
O O20 1 0.3234 0.1668 0.4939 1
O O21 1 0.4849 0.3299 0.1552 1
O O22 1 0.5463 0.6989 0.8398 1
O O23 1 0.6618 0.1543 0.8232 1
O O24 1 0.6750 0.8289 0.5107 1
O O25 1 0.8079 0.1372 0.3376 1
O O26 1 0.8084 0.6585 0.1429 1
O O27 1 0.8314 0.4867 0.6597 1
] | 3.238 | 0.093 | 0.5664 | 0.0879 |
MP | RbAl11O17 | data_[Rb2Al22O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.6548]
_cell_length_b [5.6548]
_cell_length_c [23.0534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [RbAl11O17]
_chemical_formula_sum '[Rb2 Al22 O34]'
_cell_volume [638.4157]
_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 2 0.3333 0.6667 0.7500 1
Al Al1 12 0.1673 0.3346 0.6055 1
Al Al2 4 0.3333 0.6667 0.0250 1
Al Al3 4 0.3333 0.6667 0.1751 1
Al Al4 2 0.0000 0.0000 0.0000 1
O O5 12 0.0035 0.5018 0.6439 1
O O6 12 0.1569 0.3138 0.0492 1
O O7 4 0.0000 0.0000 0.1402 1
O O8 4 0.3333 0.6667 0.9453 1
O O9 2 0.3333 0.6667 0.2500 1
] | 4.73 | 0.0 | 0.6593 | 0.0 |
MP | Li4Cr3CoO8 | data_[Li8Cr6Co2O16]
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 [C2/m]
_cell_length_a [10.2769]
_cell_length_b [5.9354]
_cell_length_c [5.0691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Cr3CoO8]
_chemical_formula_sum '[Li8 Cr6 Co2 O16]'
_cell_volume [292.6960]
_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 0.2493 0.0000 0.4888 1
Li Li1 4 0.2500 0.2500 0.0000 1
Cr Cr2 4 0.0000 0.2509 0.5000 1
Cr Cr3 2 0.0000 0.5000 0.0000 1
Co Co4 2 0.0000 0.0000 0.0000 1
O O5 8 0.1150 0.2520 0.2425 1
O O6 4 0.1080 0.0000 0.7489 1
O O7 4 0.1135 0.5000 0.7401 1
] | 0.852 | 0.021 | 0.2866 | 0.0275 |
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 [Cc]
_cell_length_a [11.6584]
_cell_length_b [12.8047]
_cell_length_c [6.3269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8337]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li3MnV(PO4)3]
_chemical_formula_sum '[Li12 Mn4 V4 P12 O48]'
_cell_volume [863.9529]
_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 0.0001 0.4999 0.0004 1
Li Li1 4 0.0006 0.0040 0.7489 1
Li Li2 4 0.0009 0.2883 0.2493 1
Mn Mn3 4 0.2158 0.1595 0.1307 1
V V4 4 0.2827 0.3410 0.8604 1
P P5 4 0.2365 0.1028 0.6346 1
P P6 4 0.2632 0.4022 0.3634 1
P P7 4 0.4995 0.2137 0.2493 1
O O8 4 0.0458 0.2178 0.9737 1
O O9 4 0.0978 0.3636 0.7320 1
O O10 4 0.1237 0.4216 0.2954 1
O O11 4 0.1506 0.0061 0.6096 1
O O12 4 0.1767 0.1649 0.4032 1
O O13 4 0.2257 0.1791 0.8259 1
O O14 4 0.2801 0.3339 0.1732 1
O O15 4 0.3242 0.3375 0.5899 1
O O16 4 0.3451 0.4963 0.9010 1
O O17 4 0.3750 0.0788 0.7053 1
O O18 4 0.3979 0.1399 0.2711 1
O O19 4 0.4581 0.2840 0.0327 1
] | 0.325 | 0.057 | 0.1531 | 0.0602 |
MP | K2RbAlI6 | data_[K8Rb4Al4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.4497]
_cell_length_b [12.4497]
_cell_length_c [12.4497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2RbAlI6]
_chemical_formula_sum '[K8 Rb4 Al4 I24]'
_cell_volume [1929.6444]
_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 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2226 1
] | 1.916 | 0.13 | 0.4457 | 0.1133 |
MP | YZr3F15 | data_[Y4Zr12F60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.2167]
_cell_length_b [8.2226]
_cell_length_c [16.4375]
_cell_angle_alpha [100.2288]
_cell_angle_beta [100.2003]
_cell_angle_gamma [100.1887]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [YZr3F15]
_chemical_formula_sum '[Y4 Zr12 F60]'
_cell_volume [1050.4547]
_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 2 0.2493 0.6779 0.4112 1
Y Y1 2 0.3233 0.1773 0.8745 1
Zr Zr2 2 0.1760 0.7503 0.1608 1
Zr Zr3 2 0.1767 0.7488 0.6623 1
Zr Zr4 2 0.2484 0.6767 0.9124 1
Zr Zr5 2 0.2501 0.2494 0.6240 1
Zr Zr6 2 0.2512 0.2504 0.1253 1
Zr Zr7 2 0.3234 0.1774 0.3744 1
F F8 2 0.0042 0.7816 0.3892 1
F F9 2 0.0061 0.7741 0.8874 1
F F10 2 0.0267 0.4547 0.3684 1
F F11 2 0.0353 0.4661 0.8791 1
F F12 2 0.0385 0.1530 0.8401 1
F F13 2 0.0538 0.1528 0.3427 1
F F14 2 0.1504 0.6851 0.0265 1
F F15 2 0.1505 0.6861 0.5329 1
F F16 2 0.1777 0.6546 0.2679 1
F F17 2 0.1873 0.6516 0.7787 1
F F18 2 0.2184 0.2220 0.9987 1
F F19 2 0.2213 0.2252 0.4955 1
F F20 2 0.2232 0.9937 0.1112 1
F F21 2 0.2234 0.9926 0.6114 1
F F22 2 0.2448 0.9539 0.7632 1
F F23 2 0.2520 0.9673 0.2679 1
F F24 2 0.2758 0.2755 0.2539 1
F F25 2 0.2760 0.2802 0.7511 1
F F26 2 0.2764 0.5060 0.1367 1
F F27 2 0.2780 0.5084 0.6400 1
F F28 2 0.3130 0.9352 0.9239 1
F F29 2 0.3182 0.9610 0.4226 1
F F30 2 0.3452 0.4603 0.9086 1
F F31 2 0.3481 0.4362 0.4067 1
F F32 2 0.4345 0.8160 0.1751 1
F F33 2 0.4473 0.8136 0.6742 1
F F34 2 0.4548 0.7471 0.0141 1
F F35 2 0.4715 0.7528 0.5226 1
F F36 2 0.4939 0.7236 0.8599 1
F F37 2 0.4953 0.7236 0.3598 1
] | 5.53 | 0.0 | 0.6985 | 0.0 |
MP | SiO2 | data_[Si48O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [15.0257]
_cell_length_b [15.0257]
_cell_length_c [15.0257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si48 O96]'
_cell_volume [3392.3867]
_cell_formula_units_Z [48]
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
[
Si Si0 48 0.1038 0.3962 0.7500 1
O O1 48 0.0000 0.2228 0.3800 1
O O2 48 0.1305 0.3350 0.6650 1
] | 5.728 | 0.022 | 0.7073 | 0.0285 |
MP | K2MoS3O | data_[K8Mo4S12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.3399]
_cell_length_b [7.2942]
_cell_length_c [11.5642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2MoS3O]
_chemical_formula_sum '[K8 Mo4 S12 O4]'
_cell_volume [787.8388]
_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 0.0479 0.7500 0.3074 1
K K1 4 0.1597 0.2500 0.1230 1
Mo Mo2 4 0.2393 0.2500 0.4520 1
S S3 8 0.1562 0.5030 0.8772 1
S S4 4 0.0100 0.2500 0.4024 1
O O5 4 0.2433 0.7500 0.1044 1
] | 1.922 | 0.22 | 0.4464 | 0.1673 |
MP | CsSbTe6(OF5)6 | data_[Cs4Sb4Te24O24F120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [14.6356]
_cell_length_b [14.6356]
_cell_length_c [14.9239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [CsSbTe6(OF5)6]
_chemical_formula_sum '[Cs4 Sb4 Te24 O24 F120]'
_cell_volume [3196.7243]
_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 0.5000 0.0215 1
Sb Sb1 4 0.2500 0.2500 0.2500 1
Te Te2 8 0.0032 0.7103 0.7792 1
Te Te3 8 0.0094 0.2097 0.1958 1
Te Te4 8 0.1982 0.2034 0.4863 1
O O5 8 0.1303 0.6972 0.7879 1
O O6 8 0.1372 0.2196 0.1822 1
O O7 8 0.1949 0.8038 0.6402 1
F F8 8 0.0000 0.1849 0.7077 1
F F9 8 0.0002 0.3616 0.6736 1
F F10 8 0.0023 0.2844 0.2983 1
F F11 8 0.0038 0.2180 0.8831 1
F F12 8 0.0040 0.3973 0.8488 1
F F13 8 0.0052 0.6839 0.1248 1
F F14 8 0.0087 0.1377 0.0922 1
F F15 8 0.0146 0.1052 0.2682 1
F F16 8 0.0964 0.2830 0.4863 1
F F17 8 0.1020 0.8796 0.5132 1
F F18 8 0.1182 0.7996 0.1972 1
F F19 8 0.1243 0.2945 0.7777 1
F F20 8 0.1265 0.6984 0.5039 1
F F21 8 0.1926 0.2025 0.6114 1
F F22 8 0.1946 0.7754 0.9943 1
] | 2.636 | 0.007 | 0.5178 | 0.0115 |
MP | Ba2MgMoO6 | data_[Ba8Mg4Mo4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2123]
_cell_length_b [8.2123]
_cell_length_c [8.2123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2MgMoO6]
_chemical_formula_sum '[Ba8 Mg4 Mo4 O24]'
_cell_volume [553.8480]
_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 8 0.2500 0.2500 0.2500 1
Mg Mg1 4 0.0000 0.0000 0.5000 1
Mo Mo2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2387 1
] | 2.265 | 0.0 | 0.483 | 0.0 |
MP | Li4Fe5Ni(PO4)6 | data_[Li4Fe5Ni1P6O24]
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
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.3550]
_cell_length_b [8.4401]
_cell_length_c [8.4680]
_cell_angle_alpha [63.5693]
_cell_angle_beta [63.9944]
_cell_angle_gamma [64.1232]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Fe5Ni(PO4)6]
_chemical_formula_sum '[Li4 Fe5 Ni1 P6 O24]'
_cell_volume [458.4726]
_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 1 0.1510 0.7570 0.3452 1
Li Li1 1 0.2513 0.6425 0.8547 1
Li Li2 1 0.3453 0.1500 0.7576 1
Li Li3 1 0.7547 0.3430 0.1542 1
Fe Fe4 1 0.3509 0.3451 0.3481 1
Fe Fe5 1 0.5069 0.4980 0.4955 1
Fe Fe6 1 0.6459 0.6458 0.6425 1
Fe Fe7 1 0.8538 0.8585 0.8537 1
Fe Fe8 1 0.9910 0.0030 0.0009 1
Ni Ni9 1 0.1460 0.1481 0.1520 1
P P10 1 0.0519 0.4565 0.7532 1
P P11 1 0.2506 0.9447 0.5549 1
P P12 1 0.4472 0.7504 0.0422 1
P P13 1 0.5560 0.2496 0.9447 1
P P14 1 0.7528 0.0426 0.4547 1
P P15 1 0.9418 0.5546 0.2524 1
O O16 1 0.0315 0.6065 0.8227 1
O O17 1 0.0607 0.2602 0.9043 1
O O18 1 0.0975 0.5288 0.3196 1
O O19 1 0.1000 0.9195 0.7531 1
O O20 1 0.1889 0.9752 0.3961 1
O O21 1 0.2465 0.4319 0.6014 1
O O22 1 0.2533 0.9057 0.0648 1
O O23 1 0.3170 0.0981 0.5322 1
O O24 1 0.3943 0.1859 0.9779 1
O O25 1 0.3981 0.7453 0.5814 1
O O26 1 0.4350 0.6017 0.2377 1
O O27 1 0.4655 0.6823 0.8918 1
O O28 1 0.5345 0.3118 0.0993 1
O O29 1 0.5612 0.4122 0.7557 1
O O30 1 0.6072 0.2396 0.4333 1
O O31 1 0.6140 0.8160 0.9843 1
O O32 1 0.6753 0.8890 0.4978 1
O O33 1 0.7468 0.5748 0.4051 1
O O34 1 0.7502 0.0967 0.9211 1
O O35 1 0.8295 0.9964 0.6086 1
O O36 1 0.8850 0.5128 0.6876 1
O O37 1 0.9052 0.0569 0.2595 1
O O38 1 0.9346 0.7445 0.0903 1
O O39 1 0.9713 0.3957 0.1906 1
] | 1.573 | 0.068 | 0.4035 | 0.069 |
MP | Mg3Te2Pb6WO18 | data_[Mg3Te2Pb6W1O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7149]
_cell_length_b [5.7149]
_cell_length_c [13.9894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg3Te2Pb6WO18]
_chemical_formula_sum '[Mg3 Te2 Pb6 W1 O18]'
_cell_volume [395.6858]
_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
[
Mg Mg0 2 0.3333 0.6667 0.1661 1
Mg Mg1 1 0.0000 0.0000 0.5000 1
Te Te2 2 0.3333 0.6667 0.6665 1
Pb Pb3 2 0.0000 0.0000 0.2504 1
Pb Pb4 2 0.3333 0.6667 0.4166 1
Pb Pb5 2 0.3333 0.6667 0.9163 1
W W6 1 0.0000 0.0000 0.0000 1
O O7 6 0.0125 0.5062 0.7470 1
O O8 6 0.1615 0.3229 0.0808 1
O O9 6 0.1725 0.8275 0.5863 1
] | 2.56 | 0.027 | 0.511 | 0.0335 |
MP | BaNd(SnS3)2 | data_[Ba4Nd4Sn8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nd 1.1400 1.8500 1.2765
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.0488]
_cell_length_b [20.2464]
_cell_length_c [12.0819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [BaNd(SnS3)2]
_chemical_formula_sum '[Ba4 Nd4 Sn8 S24]'
_cell_volume [990.4040]
_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 2 0.5000 0.0785 0.8182 1
Ba Ba1 2 0.5000 0.3619 0.2531 1
Nd Nd2 2 0.5000 0.1202 0.1837 1
Nd Nd3 2 0.5000 0.4189 0.8743 1
Sn Sn4 2 0.0000 0.0930 0.4940 1
Sn Sn5 2 0.0000 0.2481 0.0007 1
Sn Sn6 2 0.0000 0.4245 0.5481 1
Sn Sn7 2 0.5000 0.2548 0.6021 1
S S8 2 0.0000 0.0433 0.2966 1
S S9 2 0.0000 0.1210 0.0061 1
S S10 2 0.0000 0.1618 0.6690 1
S S11 2 0.0000 0.2304 0.2035 1
S S12 2 0.0000 0.3176 0.4522 1
S S13 2 0.0000 0.3629 0.7307 1
S S14 2 0.0000 0.3721 0.0354 1
S S15 2 0.0000 0.4771 0.3525 1
S S16 2 0.5000 0.0164 0.5602 1
S S17 2 0.5000 0.1671 0.4209 1
S S18 2 0.5000 0.2584 0.8786 1
S S19 2 0.5000 0.4930 0.5961 1
] | 0.369 | 0.0 | 0.1672 | 0.0 |
MP | AgHg2NO5 | data_[Ag4Hg8N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5064]
_cell_length_b [6.7952]
_cell_length_c [13.0061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AgHg2NO5]
_chemical_formula_sum '[Ag4 Hg8 N4 O20]'
_cell_volume [575.0278]
_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
[
Ag Ag0 4 0.2417 0.2500 0.8469 1
Hg Hg1 8 0.2026 0.0000 0.0978 1
N N2 4 0.1961 0.2500 0.3549 1
O O3 8 0.1348 0.0889 0.3949 1
O O4 4 0.1156 0.2500 0.0185 1
O O5 4 0.1847 0.7500 0.7786 1
O O6 4 0.2001 0.2500 0.6730 1
] | 0.552 | 0.0 | 0.2187 | 0.0 |
MP | Li2Ti2O5 | data_[Li8Ti8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.6076]
_cell_length_b [5.3164]
_cell_length_c [11.7229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5184]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Ti2O5]
_chemical_formula_sum '[Li8 Ti8 O20]'
_cell_volume [495.5507]
_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 0.0944 0.1576 0.8096 1
Li Li1 4 0.1013 0.6711 0.4847 1
Ti Ti2 4 0.2829 0.1671 0.6136 1
Ti Ti3 4 0.2967 0.6641 0.7867 1
O O4 4 0.1141 0.2139 0.9846 1
O O5 4 0.1311 0.7293 0.3285 1
O O6 4 0.2658 0.1791 0.2515 1
O O7 4 0.2663 0.6782 0.1379 1
O O8 4 0.4870 0.2295 0.6040 1
] | 3.718 | 0.057 | 0.5999 | 0.0602 |
MP | Y9Ga5S21 | data_[Y54Ga30S126]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [16.8548]
_cell_length_b [16.8548]
_cell_length_c [18.3945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Y9Ga5S21]
_chemical_formula_sum '[Y54 Ga30 S126]'
_cell_volume [4525.4804]
_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
[
Y Y0 9 0.0271 0.2012 0.4103 1
Y Y1 9 0.0274 0.2029 0.7546 1
Y Y2 9 0.0285 0.2025 0.0732 1
Y Y3 9 0.1569 0.6904 0.2389 1
Y Y4 9 0.1579 0.6939 0.9205 1
Y Y5 9 0.1613 0.6982 0.5787 1
Ga Ga6 9 0.0015 0.6710 0.7210 1
Ga Ga7 9 0.0049 0.3351 0.2210 1
Ga Ga8 3 0.0000 0.0000 0.1575 1
Ga Ga9 3 0.0000 0.0000 0.3583 1
Ga Ga10 3 0.0000 0.0000 0.6568 1
Ga Ga11 3 0.0000 0.0000 0.8583 1
S S12 9 0.0000 0.6645 0.5112 1
S S13 9 0.0020 0.3345 0.3445 1
S S14 9 0.0099 0.1289 0.6116 1
S S15 9 0.0123 0.5519 0.9990 1
S S16 9 0.0133 0.1231 0.2757 1
S S17 9 0.0169 0.1333 0.9294 1
S S18 9 0.0211 0.5536 0.3347 1
S S19 9 0.0254 0.5613 0.6671 1
S S20 9 0.1234 0.1103 0.7765 1
S S21 9 0.1286 0.3461 0.5019 1
S S22 9 0.1297 0.1180 0.1116 1
S S23 9 0.1305 0.3597 0.8347 1
S S24 9 0.1323 0.1171 0.4287 1
S S25 9 0.1335 0.3538 0.1645 1
] | 1.77 | 0.034 | 0.4285 | 0.0402 |
MP | Li4Mn(SiO3)3 | data_[Li16Mn4Si12O36]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.5171]
_cell_length_b [10.2452]
_cell_length_c [10.1273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li4Mn(SiO3)3]
_chemical_formula_sum '[Li16 Mn4 Si12 O36]'
_cell_volume [779.6286]
_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 0.1375 0.3253 0.2083 1
Li Li1 4 0.2148 0.5954 0.7944 1
Li Li2 2 0.0000 0.5430 0.5000 1
Li Li3 2 0.0000 0.6288 0.0000 1
Li Li4 2 0.0000 0.9951 0.5000 1
Li Li5 2 0.0000 0.9971 0.0000 1
Mn Mn6 4 0.0015 0.8274 0.2561 1
Si Si7 4 0.1890 0.3201 0.9465 1
Si Si8 4 0.2024 0.2740 0.5010 1
Si Si9 4 0.2295 0.1110 0.7482 1
O O10 4 0.0585 0.6301 0.2238 1
O O11 4 0.1087 0.2273 0.8205 1
O O12 4 0.1632 0.8719 0.4219 1
O O13 4 0.1724 0.9692 0.7969 1
O O14 4 0.1813 0.1317 0.5856 1
O O15 4 0.1868 0.9319 0.1163 1
O O16 4 0.2222 0.7279 0.9405 1
O O17 4 0.2473 0.7313 0.6469 1
O O18 2 0.0000 0.3486 0.5000 1
O O19 2 0.0000 0.3904 0.0000 1
] | 2.863 | 0.083 | 0.5372 | 0.0805 |
MP | Ga2BiS4 | data_[Ga8Bi4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/nnc]
_cell_length_a [7.6733]
_cell_length_b [7.6733]
_cell_length_c [12.2508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [126]
_chemical_formula_structural [Ga2BiS4]
_chemical_formula_sum '[Ga8 Bi4 S16]'
_cell_volume [721.3293]
_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
[
Ga Ga0 4 0.0000 0.5000 0.0000 1
Ga Ga1 4 0.0000 0.5000 0.2500 1
Bi Bi2 4 0.0000 0.0000 0.1290 1
S S3 16 0.1580 0.3382 0.1248 1
] | 2.529 | 0.0 | 0.5082 | 0.0 |
MP | BaSnS2 | data_[Ba4Sn4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.1891]
_cell_length_b [12.5182]
_cell_length_c [6.3558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaSnS2]
_chemical_formula_sum '[Ba4 Sn4 S8]'
_cell_volume [490.7570]
_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 0.0461 0.6233 0.2578 1
Sn Sn1 4 0.4757 0.1324 0.7195 1
S S2 4 0.1056 0.6231 0.7616 1
S S3 4 0.4476 0.1630 0.1273 1
] | 1.638 | 0.0 | 0.412 | 0.0 |
MP | TiTlWO5F | data_[Ti4Tl4W4O20F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Tl 1.6200 1.9000 1.3325
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.3678]
_cell_length_b [10.2516]
_cell_length_c [7.4775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [TiTlWO5F]
_chemical_formula_sum '[Ti4 Tl4 W4 O20 F4]'
_cell_volume [564.7915]
_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
[
Ti Ti0 4 0.2500 0.7348 0.2506 1
Tl Tl1 4 0.2500 0.1461 0.9076 1
W W2 4 0.0000 0.0000 0.4869 1
O O3 8 0.0646 0.6227 0.1906 1
O O4 8 0.0659 0.6279 0.8243 1
O O5 4 0.2500 0.0664 0.5068 1
F F6 4 0.2500 0.6814 0.5083 1
] | 2.755 | 0.0 | 0.5281 | 0.0 |
MP | Mn2HO4 | data_[Mn16H8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [10.2569]
_cell_length_b [10.2569]
_cell_length_c [5.9930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [Mn2HO4]
_chemical_formula_sum '[Mn16 H8 O32]'
_cell_volume [630.4928]
_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
[
Mn Mn0 8 0.1454 0.8378 0.8802 1
Mn Mn1 8 0.1474 0.8332 0.3713 1
H H2 8 0.0679 0.6452 0.6264 1
O O3 8 0.0437 0.1659 0.3754 1
O O4 8 0.0478 0.1618 0.8718 1
O O5 8 0.1434 0.7032 0.6300 1
O O6 8 0.1606 0.7065 0.1231 1
] | 0.43 | 0.045 | 0.1855 | 0.0501 |
MP | MgZnS2 | data_[Mg1Zn1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.9413]
_cell_length_b [3.9413]
_cell_length_c [5.5681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [MgZnS2]
_chemical_formula_sum '[Mg1 Zn1 S2]'
_cell_volume [86.4931]
_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
[
Mg Mg0 1 0.5000 0.5000 0.5000 1
Zn Zn1 1 0.0000 0.0000 0.0000 1
S S2 2 0.0000 0.5000 0.2383 1
] | 2.547 | 0.02 | 0.5099 | 0.0264 |
MP | Na3CuO2 | data_[Na24Cu8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [7.8675]
_cell_length_b [7.8675]
_cell_length_c [11.5823]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [Na3CuO2]
_chemical_formula_sum '[Na24 Cu8 O16]'
_cell_volume [716.9201]
_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 0.0263 0.5549 0.7484 1
Na Na1 8 0.1508 0.2647 0.8953 1
Na Na2 4 0.0152 0.9848 0.7500 1
Na Na3 4 0.0478 0.0478 0.5000 1
Cu Cu4 8 0.2356 0.7643 0.5913 1
O O5 8 0.0060 0.7615 0.5883 1
O O6 8 0.0347 0.2660 0.6660 1
] | 1.605 | 0.016 | 0.4077 | 0.0221 |
MP | InH10C2SeCl3O2 | data_[In8H80C16Se8Cl24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
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 [Pbca]
_cell_length_a [10.8552]
_cell_length_b [17.7050]
_cell_length_c [11.1779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [InH10C2SeCl3O2]
_chemical_formula_sum '[In8 H80 C16 Se8 Cl24 O16]'
_cell_volume [2148.2947]
_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
[
In In0 8 0.2473 0.1814 0.9823 1
H H1 8 0.0125 0.5756 0.8600 1
H H2 8 0.0449 0.5039 0.7485 1
H H3 8 0.0531 0.6027 0.7090 1
H H4 8 0.0599 0.2211 0.3693 1
H H5 8 0.0641 0.7134 0.3830 1
H H6 8 0.1336 0.7476 0.7736 1
H H7 8 0.1340 0.2353 0.7651 1
H H8 8 0.1645 0.5350 0.4577 1
H H9 8 0.1827 0.0111 0.5094 1
H H10 8 0.2027 0.0721 0.3814 1
C C11 8 0.0660 0.5610 0.7803 1
C C12 8 0.2400 0.0242 0.4316 1
Se Se13 8 0.2421 0.5617 0.8203 1
Cl Cl14 8 0.0670 0.1218 0.0845 1
Cl Cl15 8 0.0767 0.6318 0.1032 1
Cl Cl16 8 0.2372 0.2013 0.6063 1
O O17 8 0.1077 0.2327 0.8498 1
O O18 8 0.1111 0.7411 0.8581 1
] | 3.368 | 0.025 | 0.5759 | 0.0315 |
MP | Ba2HgS5 | data_[Ba8Hg4S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.3374]
_cell_length_b [8.8327]
_cell_length_c [8.5080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2HgS5]
_chemical_formula_sum '[Ba8 Hg4 S20]'
_cell_volume [927.1391]
_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 8 0.1892 0.5062 0.6433 1
Hg Hg1 4 0.0087 0.2500 0.9880 1
S S2 8 0.0671 0.0535 0.3070 1
S S3 4 0.0276 0.2500 0.4304 1
S S4 4 0.1777 0.7500 0.9431 1
S S5 4 0.1942 0.2500 0.9092 1
] | 1.669 | 0.0 | 0.416 | 0.0 |
MP | Ba10Br4N5Cl | data_[Ba30Br12N15Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1755]
_cell_length_b [4.1755]
_cell_length_c [118.9089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba10Br4N5Cl]
_chemical_formula_sum '[Ba30 Br12 N15 Cl3]'
_cell_volume [1795.4206]
_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
[
Ba Ba0 6 0.0000 0.0000 0.0454 1
Ba Ba1 6 0.0000 0.0000 0.1543 1
Ba Ba2 6 0.0000 0.0000 0.2457 1
Ba Ba3 6 0.0000 0.0000 0.3537 1
Ba Ba4 6 0.0000 0.0000 0.4457 1
Br Br5 6 0.0000 0.0000 0.2000 1
Br Br6 6 0.0000 0.0000 0.4000 1
N N7 6 0.0000 0.0000 0.3004 1
N N8 6 0.0000 0.0000 0.9000 1
N N9 3 -0.0000 -0.0000 0.5000 1
Cl Cl10 3 0.0000 0.0000 0.0000 1
] | 1.107 | 0.003 | 0.3337 | 0.0058 |
MP | Li6Fe3Sn(PO4)6 | data_[Li6Fe3Sn1P6O24]
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
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5877]
_cell_length_b [8.6465]
_cell_length_c [8.6569]
_cell_angle_alpha [61.7720]
_cell_angle_beta [62.0540]
_cell_angle_gamma [62.0452]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6Fe3Sn(PO4)6]
_chemical_formula_sum '[Li6 Fe3 Sn1 P6 O24]'
_cell_volume [474.4277]
_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 1 0.1607 0.7040 0.3568 1
Li Li1 1 0.2538 0.6483 0.8512 1
Li Li2 1 0.3568 0.1613 0.7053 1
Li Li3 1 0.5194 0.5026 0.4965 1
Li Li4 1 0.7069 0.3527 0.1609 1
Li Li5 1 0.9771 0.9986 0.9917 1
Fe Fe6 1 0.3508 0.3470 0.3543 1
Fe Fe7 1 0.6476 0.6435 0.6389 1
Fe Fe8 1 0.8535 0.8605 0.8562 1
Sn Sn9 1 0.1453 0.1463 0.1502 1
P P10 1 0.0461 0.4627 0.7551 1
P P11 1 0.2531 0.9464 0.5575 1
P P12 1 0.4539 0.7493 0.0393 1
P P13 1 0.5587 0.2517 0.9462 1
P P14 1 0.7525 0.0403 0.4613 1
P P15 1 0.9450 0.5583 0.2541 1
O O16 1 0.0268 0.6099 0.8197 1
O O17 1 0.0675 0.2636 0.9106 1
O O18 1 0.0958 0.9224 0.7468 1
O O19 1 0.1003 0.5276 0.3164 1
O O20 1 0.1950 0.9830 0.3944 1
O O21 1 0.2321 0.4402 0.5938 1
O O22 1 0.2572 0.9058 0.0761 1
O O23 1 0.3128 0.1008 0.5287 1
O O24 1 0.3926 0.1922 0.9857 1
O O25 1 0.4058 0.7535 0.5754 1
O O26 1 0.4457 0.5900 0.2276 1
O O27 1 0.4643 0.6993 0.8851 1
O O28 1 0.5327 0.3063 0.1031 1
O O29 1 0.5537 0.4192 0.7646 1
O O30 1 0.5944 0.2302 0.4464 1
O O31 1 0.6167 0.8133 0.9819 1
O O32 1 0.6944 0.8819 0.4951 1
O O33 1 0.7434 0.0917 0.9232 1
O O34 1 0.7556 0.5720 0.4096 1
O O35 1 0.8278 0.9949 0.6104 1
O O36 1 0.8746 0.5081 0.7094 1
O O37 1 0.9055 0.0693 0.2611 1
O O38 1 0.9416 0.7368 0.0834 1
O O39 1 0.9822 0.3916 0.1991 1
] | 1.679 | 0.056 | 0.4172 | 0.0594 |
MP | Li3Mn(PO4)2 | data_[Li12Mn4P8O32]
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
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 [4.8370]
_cell_length_b [18.3513]
_cell_length_c [7.8618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Mn(PO4)2]
_chemical_formula_sum '[Li12 Mn4 P8 O32]'
_cell_volume [572.9078]
_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 0.0227 0.0529 0.2893 1
Li Li1 4 0.2834 0.6216 0.0028 1
Li Li2 4 0.3662 0.1981 0.6770 1
Mn Mn3 4 0.1830 0.1269 0.9831 1
P P4 4 0.1248 0.7129 0.2995 1
P P5 4 0.4925 0.0385 0.7696 1
O O6 4 0.0465 0.6717 0.1086 1
O O7 4 0.1646 0.7038 0.7851 1
O O8 4 0.1659 0.1973 0.1700 1
O O9 4 0.1690 0.5665 0.5324 1
O O10 4 0.1879 0.0646 0.7787 1
O O11 4 0.4448 0.0694 0.5754 1
O O12 4 0.4671 0.6867 0.4997 1
O O13 4 0.4708 0.5462 0.2643 1
] | 1.137 | 0.028 | 0.3387 | 0.0345 |
MP | La(HO)3 | data_[La2H6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.8311]
_cell_length_b [6.5709]
_cell_length_c [6.6122]
_cell_angle_alpha [60.5849]
_cell_angle_beta [87.8151]
_cell_angle_gamma [87.6129]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La(HO)3]
_chemical_formula_sum '[La2 H6 O6]'
_cell_volume [144.8390]
_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
[
La La0 1 0.2175 0.6609 0.6640 1
La La1 1 0.7273 0.3305 0.3264 1
H H2 1 0.1303 0.7137 0.1298 1
H H3 1 0.2359 0.1315 0.1386 1
H H4 1 0.2427 0.1388 0.6991 1
H H5 1 0.6425 0.8612 0.8510 1
H H6 1 0.6439 0.8449 0.2878 1
H H7 1 0.7574 0.2716 0.8617 1
O O8 1 0.2189 0.3071 0.5948 1
O O9 1 0.2347 0.6125 0.0720 1
O O10 1 0.2542 0.0757 0.3046 1
O O11 1 0.7119 0.9147 0.6885 1
O O12 1 0.7287 0.3894 0.9108 1
O O13 1 0.7391 0.6868 0.3847 1
] | 4.006 | 0.002 | 0.6181 | 0.0042 |
MP | CsSnSe3 | data_[Cs2Sn2Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2277]
_cell_length_b [7.6447]
_cell_length_c [8.2069]
_cell_angle_alpha [97.4178]
_cell_angle_beta [115.0305]
_cell_angle_gamma [107.8480]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsSnSe3]
_chemical_formula_sum '[Cs2 Sn2 Se6]'
_cell_volume [373.0808]
_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 0.2293 0.1911 0.8618 1
Sn Sn1 2 0.2213 0.5107 0.4263 1
Se Se2 2 0.1834 0.6140 0.1210 1
Se Se3 2 0.2246 0.6980 0.7152 1
Se Se4 2 0.3394 0.2247 0.4415 1
] | 1.05 | 0.004 | 0.3238 | 0.0073 |
MP | SbCl3 | data_[Sb4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8692]
_cell_length_b [9.3538]
_cell_length_c [6.9477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SbCl3]
_chemical_formula_sum '[Sb4 Cl12]'
_cell_volume [576.3873]
_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 0.0014 0.7500 0.9884 1
Cl Cl1 8 0.1676 0.0671 0.1259 1
Cl Cl2 4 0.0831 0.2500 0.6875 1
] | 3.748 | 0.0 | 0.6018 | 0.0 |
MP | Zn3As2(HO)16 | data_[Zn6As4H32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.4056]
_cell_length_b [13.2661]
_cell_length_c [4.9633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.9261]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zn3As2(HO)16]
_chemical_formula_sum '[Zn6 As4 H32 O32]'
_cell_volume [739.7537]
_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 0.0000 0.3782 0.0000 1
Zn Zn1 2 0.0000 0.0000 0.0000 1
As As2 4 0.1862 0.5000 0.6326 1
H H3 8 0.0958 0.1800 0.8896 1
H H4 8 0.0993 0.1052 0.6241 1
H H5 8 0.1661 0.3511 0.3262 1
H H6 8 0.1929 0.3061 0.9300 1
O O7 8 0.0670 0.1147 0.7929 1
O O8 8 0.1252 0.3904 0.4633 1
O O9 8 0.1384 0.2843 0.0495 1
O O10 4 0.1094 0.5000 0.9040 1
O O11 4 0.1647 0.0000 0.3335 1
] | 2.454 | 0.111 | 0.5013 | 0.1005 |
MP | NaClO4 | data_[Na4Cl4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.2249]
_cell_length_b [5.5564]
_cell_length_c [7.0350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaClO4]
_chemical_formula_sum '[Na4 Cl4 O16]'
_cell_volume [321.5057]
_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 0.1831 0.2500 0.8291 1
Cl Cl1 4 0.0627 0.2500 0.3180 1
O O2 8 0.0744 0.0349 0.1969 1
O O3 4 0.0921 0.7500 0.5835 1
O O4 4 0.1970 0.2500 0.4536 1
] | 5.243 | 0.026 | 0.685 | 0.0325 |
MP | Sr3Ca(ClF)4 | data_[Sr3Ca1Cl4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.1164]
_cell_length_b [4.1164]
_cell_length_c [14.0513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Sr3Ca(ClF)4]
_chemical_formula_sum '[Sr3 Ca1 Cl4 F4]'
_cell_volume [238.0984]
_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
[
Sr Sr0 1 0.0000 0.0000 0.1065 1
Sr Sr1 1 0.0000 0.0000 0.5955 1
Sr Sr2 1 0.5000 0.5000 0.8999 1
Ca Ca3 1 0.5000 0.5000 0.4035 1
Cl Cl4 1 0.0000 0.0000 0.3267 1
Cl Cl5 1 0.0000 0.0000 0.8182 1
Cl Cl6 1 0.5000 0.5000 0.1865 1
Cl Cl7 1 0.5000 0.5000 0.6732 1
F F8 2 0.0000 0.5000 0.0019 1
F F9 2 0.0000 0.5000 0.4931 1
] | 5.661 | 0.013 | 0.7044 | 0.0188 |
MP | BaMnF4 | data_[Ba4Mn4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2811]
_cell_length_b [15.4517]
_cell_length_c [6.0981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaMnF4]
_chemical_formula_sum '[Ba4 Mn4 F16]'
_cell_volume [403.3846]
_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 0.1577 0.5535 1
Mn Mn1 4 0.0000 0.4164 0.5027 1
F F2 4 0.0000 0.0813 0.9760 1
F F3 4 0.0000 0.2990 0.3083 1
F F4 4 0.0000 0.3355 0.7810 1
F F5 4 0.0000 0.4624 0.1588 1
] | 2.32 | 0.006 | 0.4884 | 0.0101 |
MP | Li3VF6 | data_[Li6V2F12]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1682]
_cell_length_b [8.6693]
_cell_length_c [5.3240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8698]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li3VF6]
_chemical_formula_sum '[Li6 V2 F12]'
_cell_volume [222.8910]
_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 0.0970 0.8378 0.1058 1
Li Li1 2 0.2016 0.1604 0.4530 1
Li Li2 2 0.4188 0.1630 0.9890 1
V V3 2 0.2524 0.4987 0.4821 1
F F4 2 0.1424 0.0258 0.7321 1
F F5 2 0.1763 0.3341 0.7038 1
F F6 2 0.2055 0.6489 0.7372 1
F F7 2 0.2506 0.3291 0.2274 1
F F8 2 0.3471 0.0023 0.2761 1
F F9 2 0.3564 0.6621 0.2791 1
] | 2.537 | 0.045 | 0.509 | 0.0501 |
MP | Na2Cr4O13 | data_[Na4Cr8O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [8.8256]
_cell_length_b [7.2833]
_cell_length_c [9.0024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8290]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Na2Cr4O13]
_chemical_formula_sum '[Na4 Cr8 O26]'
_cell_volume [578.3760]
_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 0.1836 0.4096 0.3899 1
Na Na1 2 0.9343 0.1083 0.7459 1
Cr Cr2 2 0.2375 0.0818 0.0322 1
Cr Cr3 2 0.5583 0.4410 0.1652 1
Cr Cr4 2 0.5682 0.0998 0.4065 1
Cr Cr5 2 0.9061 0.4194 0.1191 1
O O6 2 0.0518 0.4430 0.6426 1
O O7 2 0.0914 0.0576 0.5267 1
O O8 2 0.2135 0.2387 0.9052 1
O O9 2 0.2543 0.1767 0.1956 1
O O10 2 0.4066 0.0552 0.5037 1
O O11 2 0.4207 0.4160 0.6450 1
O O12 2 0.5426 0.3278 0.3375 1
O O13 2 0.5522 0.2963 0.0327 1
O O14 2 0.5884 0.0401 0.7732 1
O O15 2 0.7211 0.0948 0.5085 1
O O16 2 0.7347 0.4505 0.6629 1
O O17 2 0.8958 0.3515 0.9475 1
O O18 2 0.9230 0.2441 0.2311 1
] | 1.923 | 0.056 | 0.4465 | 0.0594 |
MP | Ru2S4Cl13 | data_[Ru16S32Cl104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1790]
_cell_length_b [15.5811]
_cell_length_c [34.2164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2744]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ru2S4Cl13]
_chemical_formula_sum '[Ru16 S32 Cl104]'
_cell_volume [4829.5963]
_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
[
Ru Ru0 4 0.1022 0.0570 0.2480 1
Ru Ru1 4 0.2491 0.5639 0.2317 1
Ru Ru2 4 0.3868 0.7209 0.5043 1
Ru Ru3 4 0.4958 0.2138 0.0808 1
S S4 4 0.0134 0.0485 0.3922 1
S S5 4 0.1433 0.5345 0.2897 1
S S6 4 0.1930 0.1276 0.1995 1
S S7 4 0.2220 0.5574 0.7368 1
S S8 4 0.2488 0.6092 0.5200 1
S S9 4 0.2524 0.6819 0.0311 1
S S10 4 0.4463 0.2138 0.9387 1
S S11 4 0.4790 0.7045 0.8647 1
Cl Cl12 4 0.0308 0.0233 0.7036 1
Cl Cl13 4 0.0453 0.1145 0.1469 1
Cl Cl14 4 0.0497 0.6631 0.9963 1
Cl Cl15 4 0.0502 0.6094 0.4832 1
Cl Cl16 4 0.0520 0.0735 0.6020 1
Cl Cl17 4 0.0647 0.6751 0.2335 1
Cl Cl18 4 0.1697 0.0905 0.8067 1
Cl Cl19 4 0.1749 0.1093 0.9531 1
Cl Cl20 4 0.1794 0.2427 0.7076 1
Cl Cl21 4 0.1795 0.6280 0.5741 1
Cl Cl22 4 0.2147 0.0550 0.4266 1
Cl Cl23 4 0.2466 0.2152 0.0852 1
Cl Cl24 4 0.2593 0.6999 0.8387 1
Cl Cl25 4 0.2596 0.7314 0.4349 1
Cl Cl26 4 0.2782 0.1129 0.2981 1
Cl Cl27 4 0.2824 0.6007 0.1678 1
Cl Cl28 4 0.2852 0.5665 0.6823 1
Cl Cl29 4 0.3406 0.5585 0.0292 1
Cl Cl30 4 0.4081 0.0492 0.7367 1
Cl Cl31 4 0.4245 0.6554 0.2620 1
Cl Cl32 4 0.4419 0.6014 0.3751 1
Cl Cl33 4 0.4448 0.1824 0.5262 1
Cl Cl34 4 0.4511 0.0933 0.9132 1
Cl Cl35 4 0.4708 0.1111 0.0260 1
Cl Cl36 4 0.4801 0.7153 0.1069 1
Cl Cl37 4 0.4830 0.0763 0.6227 1
] | 0.001 | 0.067 | 0.0017 | 0.0682 |
MP | LiMn2NiO6 | data_[Li4Mn8Ni4O24]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.7785]
_cell_length_b [4.9909]
_cell_length_c [10.4236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2165]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiMn2NiO6]
_chemical_formula_sum '[Li4 Mn8 Ni4 O24]'
_cell_volume [455.4453]
_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 0.1566 0.2500 1
Mn Mn1 8 0.0829 0.2476 0.9948 1
Ni Ni2 4 0.2500 0.2500 0.5000 1
O O3 8 0.0725 0.4073 0.4052 1
O O4 8 0.0786 0.0627 0.6024 1
O O5 8 0.2440 0.0806 0.9076 1
] | 1.35 | 0.069 | 0.3722 | 0.0698 |
MP | Ca2SiB5O14 | data_[Ca8Si4B20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.2090]
_cell_length_b [9.4448]
_cell_length_c [8.6645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1817]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2SiB5O14]
_chemical_formula_sum '[Ca8 Si4 B20 O56]'
_cell_volume [1043.2289]
_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 0.1149 0.1816 0.1460 1
Ca Ca1 4 0.4010 0.6922 0.0028 1
Si Si2 4 0.1410 0.5574 0.0078 1
B B3 4 0.0392 0.0318 0.7520 1
B B4 4 0.1580 0.6541 0.4666 1
B B5 4 0.3162 0.1134 0.5238 1
B B6 4 0.3390 0.2396 0.7843 1
B B7 4 0.4900 0.0981 0.7494 1
O O8 4 0.0609 0.1615 0.8486 1
O O9 4 0.0627 0.5928 0.3579 1
O O10 4 0.0745 0.5137 0.8238 1
O O11 4 0.1002 0.0442 0.6325 1
O O12 4 0.1257 0.7232 0.0418 1
O O13 4 0.1907 0.5313 0.5692 1
O O14 4 0.2480 0.6709 0.4052 1
O O15 4 0.2653 0.5263 0.0215 1
O O16 4 0.2822 0.2117 0.6302 1
O O17 4 0.2879 0.1711 0.3615 1
O O18 4 0.4059 0.6507 0.7324 1
O O19 4 0.4315 0.0884 0.5775 1
O O20 4 0.4364 0.1799 0.8497 1
O O21 4 0.4969 0.0524 0.2177 1
] | 0.03 | 0.182 | 0.0252 | 0.1456 |
MP | Sm(HO)3 | data_[Sm2H6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [6.3866]
_cell_length_b [6.3866]
_cell_length_c [3.6914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sm(HO)3]
_chemical_formula_sum '[Sm2 H6 O6]'
_cell_volume [130.3955]
_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
[
Sm Sm0 2 0.3333 0.6667 0.2500 1
H H1 6 0.1359 0.8607 0.7500 1
O O2 6 0.0830 0.3922 0.7500 1
] | 3.711 | 0.0 | 0.5994 | 0.0 |
MP | Rb6Ge2O7 | data_[Rb12Ge4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9371]
_cell_length_b [9.5656]
_cell_length_c [11.7498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb6Ge2O7]
_chemical_formula_sum '[Rb12 Ge4 O14]'
_cell_volume [641.8539]
_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 0.0389 0.1469 0.4186 1
Rb Rb1 4 0.2087 0.5269 0.4570 1
Rb Rb2 4 0.3989 0.2136 0.2786 1
Ge Ge3 4 0.3214 0.6387 0.8721 1
O O4 4 0.0678 0.6605 0.8732 1
O O5 4 0.2548 0.5838 0.7094 1
O O6 4 0.4931 0.2121 0.0649 1
O O7 2 0.5000 0.0000 0.5000 1
] | 2.84 | 0.0 | 0.5353 | 0.0 |
MP | Li2HfN2 | data_[Li2Hf1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.2602]
_cell_length_b [3.2602]
_cell_length_c [5.4777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li2HfN2]
_chemical_formula_sum '[Li2 Hf1 N2]'
_cell_volume [50.4209]
_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 0.3333 0.6667 0.6182 1
Hf Hf1 1 0.0000 0.0000 0.0000 1
N N2 2 0.3333 0.6667 0.2200 1
] | 1.935 | 0.0 | 0.4479 | 0.0 |
MP | Li3MnPCO7 | data_[Li6Mn2P2C2O14]
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
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2945]
_cell_length_b [6.5265]
_cell_length_c [8.5879]
_cell_angle_alpha [95.6496]
_cell_angle_beta [95.2470]
_cell_angle_gamma [93.7454]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3MnPCO7]
_chemical_formula_sum '[Li6 Mn2 P2 C2 O14]'
_cell_volume [293.2447]
_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 0.0856 0.3054 0.6218 1
Li Li1 2 0.2844 0.9632 0.2478 1
Li Li2 2 0.3816 0.4808 0.2531 1
Mn Mn3 2 0.1831 0.7593 0.8565 1
P P4 2 0.2857 0.2529 0.9134 1
C C5 2 0.2973 0.7413 0.5452 1
O O6 2 0.0738 0.7088 0.5959 1
O O7 2 0.1078 0.0758 0.8171 1
O O8 2 0.1901 0.3090 0.0762 1
O O9 2 0.2768 0.4397 0.8120 1
O O10 2 0.3079 0.7324 0.3935 1
O O11 2 0.4351 0.8082 0.0685 1
O O12 2 0.4965 0.7767 0.6461 1
] | 3.958 | 0.049 | 0.6152 | 0.0535 |
MP | VCuBi2O7 | data_[V2Cu2Bi4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0718]
_cell_length_b [7.2533]
_cell_length_c [7.8377]
_cell_angle_alpha [89.8833]
_cell_angle_beta [72.5766]
_cell_angle_gamma [72.2832]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [VCuBi2O7]
_chemical_formula_sum '[V2 Cu2 Bi4 O14]'
_cell_volume [312.2121]
_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
[
V V0 2 0.1023 0.7235 0.0730 1
Cu Cu1 1 0.0000 0.0000 0.5000 1
Cu Cu2 1 0.0000 0.5000 0.5000 1
Bi Bi3 2 0.4723 0.1319 0.2938 1
Bi Bi4 2 0.4810 0.3788 0.7230 1
O O5 2 0.0512 0.2370 0.4286 1
O O6 2 0.2208 0.6960 0.8349 1
O O7 2 0.2223 0.1976 0.8312 1
O O8 2 0.2301 0.8761 0.1479 1
O O9 2 0.2324 0.5006 0.1386 1
O O10 2 0.3277 0.4223 0.4820 1
O O11 2 0.3345 0.9119 0.4845 1
] | 0.075 | 0.036 | 0.0516 | 0.042 |
MP | Li10Mn3F16 | data_[Li30Mn9F48]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.0776]
_cell_length_b [6.0776]
_cell_length_c [28.9315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li10Mn3F16]
_chemical_formula_sum '[Li30 Mn9 F48]'
_cell_volume [925.4795]
_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 18 0.0060 0.5030 0.2491 1
Li Li1 9 0.0000 0.5000 0.0000 1
Li Li2 3 -0.0000 -0.0000 0.5000 1
Mn Mn3 6 0.0000 0.0000 0.1917 1
Mn Mn4 3 0.0000 0.0000 0.0000 1
F F5 18 0.0048 0.5024 0.6255 1
F F6 18 0.0342 0.5171 0.1227 1
F F7 6 0.0000 0.0000 0.1204 1
F F8 6 0.0000 0.0000 0.3724 1
] | 3.385 | 0.051 | 0.5771 | 0.0552 |
MP | Li3V3O8 | data_[Li6V6O16]
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 [Imm2]
_cell_length_a [5.9211]
_cell_length_b [5.9535]
_cell_length_c [8.3163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Li3V3O8]
_chemical_formula_sum '[Li6 V6 O16]'
_cell_volume [293.1587]
_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 0.2491 0.0000 0.2530 1
Li Li1 2 0.0000 0.5000 0.1218 1
V V2 4 0.0000 0.2336 0.4764 1
V V3 2 0.0000 0.0000 0.8749 1
O O4 4 0.0000 0.2333 0.7527 1
O O5 4 0.0000 0.2453 0.2717 1
O O6 4 0.2191 0.0000 0.4996 1
O O7 4 0.2449 0.5000 0.4984 1
] | 1.341 | 0.087 | 0.3709 | 0.0835 |
MP | Cs2NaBiI6 | data_[Cs8Na4Bi4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.5148]
_cell_length_b [12.5148]
_cell_length_c [12.5148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaBiI6]
_chemical_formula_sum '[Cs8 Na4 Bi4 I24]'
_cell_volume [1960.0754]
_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
Na Na1 4 0.0000 0.0000 0.5000 1
Bi Bi2 4 0.0000 0.0000 0.0000 1
I I3 24 0.0000 0.0000 0.2467 1
] | 2.107 | 0.026 | 0.4667 | 0.0325 |
MP | Hg2SeO5 | data_[Hg16Se8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.7914]
_cell_length_b [7.3175]
_cell_length_c [15.4978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1717]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Hg2SeO5]
_chemical_formula_sum '[Hg16 Se8 O40]'
_cell_volume [1055.0143]
_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
[
Hg Hg0 4 0.0060 0.6354 0.6233 1
Hg Hg1 4 0.3304 0.6177 0.1441 1
Hg Hg2 4 0.3315 0.1172 0.1421 1
Hg Hg3 4 0.3704 0.6354 0.8877 1
Se Se4 4 0.0392 0.6529 0.8862 1
Se Se5 4 0.3429 0.1534 0.8777 1
O O6 4 0.0283 0.1838 0.0620 1
O O7 4 0.0595 0.7304 0.7903 1
O O8 4 0.0629 0.5329 0.1231 1
O O9 4 0.2105 0.5979 0.9554 1
O O10 4 0.2272 0.1056 0.9383 1
O O11 4 0.2413 0.6306 0.6629 1
O O12 4 0.2728 0.1842 0.3009 1
O O13 4 0.3737 0.5393 0.3277 1
O O14 4 0.4389 0.1322 0.6505 1
O O15 4 0.4972 0.2280 0.9508 1
] | 1.012 | 0.0 | 0.317 | 0.0 |
MP | KBaGd(MoO4)3 | data_[K4Ba4Gd4Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Gd 1.2000 1.8000 1.0750
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [17.6832]
_cell_length_b [12.4085]
_cell_length_c [5.4179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.1861]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [KBaGd(MoO4)3]
_chemical_formula_sum '[K4 Ba4 Gd4 Mo12 O48]'
_cell_volume [1141.6732]
_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 0.1642 0.8735 0.1728 1
Ba Ba1 4 0.1661 0.1241 0.6743 1
Gd Gd2 2 0.0000 0.3843 0.5000 1
Gd Gd3 2 0.0000 0.6222 0.0000 1
Mo Mo4 4 0.1562 0.6105 0.6492 1
Mo Mo5 4 0.1565 0.3899 0.1499 1
Mo Mo6 2 0.0000 0.1507 0.0000 1
Mo Mo7 2 0.0000 0.8505 0.5000 1
O O8 4 0.0386 0.7688 0.2833 1
O O9 4 0.0394 0.2296 0.7798 1
O O10 4 0.0754 0.5377 0.4042 1
O O11 4 0.0756 0.4605 0.9046 1
O O12 4 0.0782 0.9350 0.6748 1
O O13 4 0.0786 0.0680 0.1766 1
O O14 4 0.1112 0.3124 0.3563 1
O O15 4 0.1112 0.6859 0.8551 1
O O16 4 0.2052 0.3000 0.9931 1
O O17 4 0.2070 0.6985 0.4935 1
O O18 4 0.2298 0.4700 0.3620 1
O O19 4 0.2301 0.5318 0.8648 1
] | 2.955 | 0.006 | 0.5446 | 0.0101 |
MP | Zn2H16C4N18O7 | data_[Zn8H64C16N72O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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_12_12]
_cell_length_a [10.1627]
_cell_length_b [23.7567]
_cell_length_c [7.5754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Zn2H16C4N18O7]
_chemical_formula_sum '[Zn8 H64 C16 N72 O28]'
_cell_volume [1828.9532]
_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
[
Zn Zn0 4 0.0040 0.1644 0.5245 1
Zn Zn1 4 0.1358 0.4363 0.9832 1
H H2 4 0.0026 0.8091 0.1685 1
H H3 4 0.0099 0.2037 0.8679 1
H H4 4 0.0442 0.4251 0.6322 1
H H5 4 0.0530 0.6936 0.5455 1
H H6 4 0.0576 0.0223 0.7518 1
H H7 4 0.0688 0.9454 0.4630 1
H H8 4 0.0693 0.4270 0.3305 1
H H9 4 0.0733 0.0113 0.2467 1
H H10 4 0.0900 0.1377 0.1809 1
H H11 4 0.0946 0.9510 0.9587 1
H H12 4 0.1094 0.8999 0.0988 1
H H13 4 0.1195 0.8308 0.8498 1
H H14 4 0.1519 0.4841 0.3281 1
H H15 4 0.1757 0.3911 0.6455 1
H H16 4 0.1809 0.9209 0.5949 1
H H17 4 0.1832 0.7003 0.9677 1
C C18 4 0.0140 0.3139 0.0160 1
C C19 4 0.1507 0.6146 0.9584 1
C C20 4 0.1936 0.6334 0.4793 1
C C21 4 0.2292 0.7335 0.4930 1
N N22 4 0.0498 0.2594 0.0324 1
N N23 4 0.0781 0.5677 0.9827 1
N N24 4 0.1079 0.2875 0.5618 1
N N25 4 0.1094 0.5897 0.4605 1
N N26 4 0.1127 0.6693 0.9863 1
N N27 4 0.1186 0.3481 0.0319 1
N N28 4 0.1394 0.2335 0.5284 1
N N29 4 0.1540 0.6867 0.5240 1
N N30 4 0.1611 0.5251 0.9399 1
N N31 4 0.1807 0.7864 0.4761 1
N N32 4 0.1817 0.2612 0.0587 1
N N33 4 0.1822 0.1177 0.5579 1
N N34 4 0.1875 0.5470 0.4058 1
N N35 4 0.1903 0.0632 0.6068 1
N N36 4 0.2131 0.3187 0.5581 1
N N37 4 0.2219 0.3134 0.0587 1
N N38 4 0.2244 0.0454 0.1080 1
N N39 4 0.2272 0.1016 0.0980 1
O O40 4 0.0061 0.1543 0.2295 1
O O41 4 0.0292 0.8275 0.7993 1
O O42 4 0.0994 0.9122 0.5314 1
O O43 4 0.1290 0.4243 0.6949 1
O O44 4 0.1466 0.4447 0.2752 1
O O45 4 0.1576 0.9270 0.0255 1
O O46 2 0.0000 0.0000 0.3252 1
O O47 2 0.0000 0.0000 0.8311 1
] | 3.775 | 0.091 | 0.6036 | 0.0864 |
MP | La4Cu6(MoO4)9 | data_[La24Cu36Mo54O216]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [21.1854]
_cell_length_b [21.1854]
_cell_length_c [12.9640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [La4Cu6(MoO4)9]
_chemical_formula_sum '[La24 Cu36 Mo54 O216]'
_cell_volume [5038.9816]
_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
[
La La0 18 0.0128 0.4805 0.4350 1
La La1 6 0.0000 0.0000 0.0098 1
Cu Cu2 18 0.1164 0.4393 0.9485 1
Cu Cu3 18 0.1840 0.0579 0.4573 1
Mo Mo4 18 0.0167 0.2856 0.4876 1
Mo Mo5 18 0.0473 0.2073 0.0363 1
Mo Mo6 18 0.1536 0.0535 0.7566 1
O O7 18 0.0190 0.1911 0.7623 1
O O8 18 0.0264 0.4394 0.2561 1
O O9 18 0.0294 0.3425 0.8124 1
O O10 18 0.0437 0.4408 0.0320 1
O O11 18 0.0526 0.4789 0.6141 1
O O12 18 0.0687 0.1382 0.5056 1
O O13 18 0.0736 0.2373 0.1695 1
O O14 18 0.0952 0.0414 0.6514 1
O O15 18 0.1059 0.0514 0.3758 1
O O16 18 0.1336 0.4004 0.1929 1
O O17 18 0.1636 0.4472 0.6899 1
O O18 18 0.1943 0.4266 0.8982 1
] | 1.576 | 0.017 | 0.4039 | 0.0232 |
MP | Li5B(SO4)4 | data_[Li20B4S16O64]
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
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 [8.1402]
_cell_length_b [10.2978]
_cell_length_c [15.4491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3680]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li5B(SO4)4]
_chemical_formula_sum '[Li20 B4 S16 O64]'
_cell_volume [1242.5414]
_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 0.0002 0.1668 0.4063 1
Li Li1 4 0.1032 0.6840 0.7966 1
Li Li2 4 0.1048 0.1196 0.1843 1
Li Li3 4 0.3062 0.1334 0.0198 1
Li Li4 4 0.3750 0.7049 0.9849 1
B B5 4 0.4835 0.0402 0.7435 1
S S6 4 0.1983 0.1194 0.6126 1
S S7 4 0.2372 0.6212 0.6229 1
S S8 4 0.3107 0.5581 0.3623 1
S S9 4 0.3167 0.0514 0.3622 1
O O10 4 0.1142 0.1860 0.6734 1
O O11 4 0.1182 0.6644 0.6739 1
O O12 4 0.1386 0.5124 0.0904 1
O O13 4 0.1495 0.6324 0.3342 1
O O14 4 0.1542 0.1223 0.3260 1
O O15 4 0.1865 0.1992 0.5315 1
O O16 4 0.2038 0.0163 0.0957 1
O O17 4 0.2261 0.7088 0.5475 1
O O18 4 0.2819 0.5842 0.8833 1
O O19 4 0.2888 0.0688 0.8987 1
O O20 4 0.3607 0.5415 0.2727 1
O O21 4 0.3888 0.0493 0.2778 1
O O22 4 0.3947 0.1172 0.6630 1
O O23 4 0.4247 0.6329 0.6850 1
O O24 4 0.4385 0.1160 0.4355 1
O O25 4 0.4458 0.6374 0.4234 1
] | 6.231 | 0.008 | 0.7287 | 0.0128 |
MP | Na5Fe2P2(CO7)2 | data_[Na5Fe2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.2433]
_cell_length_b [6.6452]
_cell_length_c [9.0310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Na5Fe2P2(CO7)2]
_chemical_formula_sum '[Na5 Fe2 P2 C2 O14]'
_cell_volume [314.6324]
_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 2 0.2485 0.2469 0.7500 1
Na Na1 2 0.7567 0.2551 0.2468 1
Na Na2 1 0.7631 0.0000 0.9226 1
Fe Fe3 1 0.2198 0.0000 0.3560 1
Fe Fe4 1 0.7846 0.5000 0.6471 1
P P5 1 0.2843 0.5000 0.4229 1
P P6 1 0.7027 0.0000 0.5830 1
C C7 1 0.2736 0.0000 0.0638 1
C C8 1 0.7340 0.5000 0.9247 1
O O9 2 0.2168 0.3104 0.3340 1
O O10 2 0.7890 0.1878 0.6776 1
O O11 1 0.0508 0.0000 0.1262 1
O O12 1 0.1435 0.5000 0.5753 1
O O13 1 0.2919 0.0000 0.9212 1
O O14 1 0.4070 0.0000 0.5695 1
O O15 1 0.4779 0.0000 0.1474 1
O O16 1 0.5405 0.5000 0.8276 1
O O17 1 0.5803 0.5000 0.4610 1
O O18 1 0.7053 0.5000 0.0627 1
O O19 1 0.8270 0.0000 0.4298 1
O O20 1 0.9572 0.5000 0.8603 1
] | 1.235 | 0.005 | 0.3546 | 0.0088 |
MP | CuTeSBr | data_[Cu4Te4S4Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0107]
_cell_length_b [4.9130]
_cell_length_c [12.4285]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0317]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuTeSBr]
_chemical_formula_sum '[Cu4 Te4 S4 Br4]'
_cell_volume [439.5218]
_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
[
Cu Cu0 4 0.1938 0.6291 0.7517 1
Te Te1 4 0.2910 0.5041 0.1465 1
S S2 4 0.4167 0.1902 0.3296 1
Br Br3 4 0.0857 0.6481 0.3867 1
] | 1.24 | 0.094 | 0.3554 | 0.0886 |
MP | LiVOF2 | data_[Li8V8O8F16]
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 [Pc]
_cell_length_a [8.8242]
_cell_length_b [5.2755]
_cell_length_c [12.6220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.8562]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [LiVOF2]
_chemical_formula_sum '[Li8 V8 O8 F16]'
_cell_volume [444.4181]
_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 2 0.0472 0.0929 0.2145 1
Li Li1 2 0.1697 0.0722 0.0012 1
Li Li2 2 0.3654 0.4269 0.5060 1
Li Li3 2 0.8461 0.4122 0.6965 1
V V4 2 0.2098 0.3957 0.6957 1
V V5 2 0.5626 0.0414 0.4203 1
V V6 2 0.6780 0.0775 0.1910 1
V V7 2 0.7614 0.3897 0.9344 1
O O8 2 0.3007 0.0938 0.7959 1
O O9 2 0.5832 0.2043 0.5630 1
O O10 2 0.6634 0.0758 0.8269 1
O O11 2 0.7405 0.2379 0.0681 1
F F12 2 0.0606 0.2775 0.0669 1
F F13 2 0.1472 0.4287 0.3030 1
F F14 2 0.2267 0.2751 0.5572 1
F F15 2 0.4068 0.2404 0.0740 1
F F16 2 0.4864 0.4207 0.3220 1
F F17 2 0.7919 0.4209 0.3073 1
F F18 2 0.9026 0.2887 0.5636 1
F F19 2 0.9612 0.0801 0.8040 1
] | 1.376 | 0.08 | 0.3761 | 0.0783 |
MP | Ti3Co3(SbO8)2 | data_[Ti3Co3Sb2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7954]
_cell_length_b [5.7975]
_cell_length_c [9.3242]
_cell_angle_alpha [88.9216]
_cell_angle_beta [88.9821]
_cell_angle_gamma [60.6118]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ti3Co3(SbO8)2]
_chemical_formula_sum '[Ti3 Co3 Sb2 O16]'
_cell_volume [272.9058]
_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
[
Ti Ti0 1 0.1626 0.1518 0.7112 1
Ti Ti1 1 0.3316 0.8263 0.2137 1
Ti Ti2 1 0.8275 0.3315 0.2137 1
Co Co3 1 0.1654 0.6545 0.7145 1
Co Co4 1 0.6559 0.1718 0.7118 1
Co Co5 1 0.8265 0.8251 0.2111 1
Sb Sb6 1 0.3397 0.3350 0.9851 1
Sb Sb7 1 0.6790 0.6720 0.4909 1
O O8 1 0.0345 0.4899 0.8368 1
O O9 1 0.1696 0.6650 0.1006 1
O O10 1 0.1716 0.1719 0.1047 1
O O11 1 0.3316 0.3495 0.6124 1
O O12 1 0.3336 0.8363 0.6002 1
O O13 1 0.4786 0.0409 0.8372 1
O O14 1 0.4812 0.4841 0.8275 1
O O15 1 0.5218 0.5199 0.3440 1
O O16 1 0.5258 0.9616 0.3376 1
O O17 1 0.6629 0.6625 0.1042 1
O O18 1 0.6671 0.1685 0.1004 1
O O19 1 0.8383 0.3342 0.6015 1
O O20 1 0.8410 0.8433 0.6015 1
O O21 1 0.9648 0.5236 0.3371 1
O O22 1 0.9942 0.9873 0.8089 1
O O23 1 0.9948 0.9938 0.3088 1
] | 0.113 | 0.18 | 0.0707 | 0.1444 |
MP | K2Nd2IrO7 | data_[K12Nd12Ir6O42]
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
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.7716]
_cell_length_b [5.7716]
_cell_length_c [38.2686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [K2Nd2IrO7]
_chemical_formula_sum '[K12 Nd12 Ir6 O42]'
_cell_volume [1104.0040]
_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
[
K K0 12 0.0000 0.0000 0.0871 1
Nd Nd1 12 0.0000 0.0000 0.1908 1
Ir Ir2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0157 0.4225 0.6939 1
O O4 6 0.0000 0.0000 0.2500 1
] | 0.291 | 0.0 | 0.1417 | 0.0 |
MP | K4IrO4 | data_[K8Ir2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3223]
_cell_length_b [6.4097]
_cell_length_c [6.2797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4756]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K4IrO4]
_chemical_formula_sum '[K8 Ir2 O8]'
_cell_volume [359.8254]
_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 4 0.1219 0.5000 0.8658 1
K K1 4 0.1935 0.0000 0.5826 1
Ir Ir2 2 0.0000 0.0000 0.0000 1
O O3 8 0.1103 0.2132 0.1992 1
] | 0.428 | 0.0 | 0.1849 | 0.0 |
MP | KRb2Na | data_[K2Rb4Na2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [15.6956]
_cell_length_b [17.1947]
_cell_length_c [22.2461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [KRb2Na]
_chemical_formula_sum '[K2 Rb4 Na2]'
_cell_volume [6003.8043]
_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 0.2290 0.0000 1
K K1 2 0.0000 0.5000 0.0000 1
Na Na2 2 0.0000 0.0000 0.0000 1
] | 0.078 | 0.549 | 0.0532 | 0.3144 |
MP | LaFeO3 | data_[La1Fe1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9572]
_cell_length_b [3.9572]
_cell_length_c [3.9572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LaFeO3]
_chemical_formula_sum '[La1 Fe1 O3]'
_cell_volume [61.9664]
_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
[
La La0 1 0.0000 0.0000 0.0000 1
Fe Fe1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 0.848 | 0.13 | 0.2858 | 0.1133 |
MP | NaCSN | data_[Na4C4S4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [Pnma]
_cell_length_a [13.6097]
_cell_length_b [4.1214]
_cell_length_c [5.6807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaCSN]
_chemical_formula_sum '[Na4 C4 S4 N4]'
_cell_volume [318.6394]
_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 0.1039 0.7500 0.4327 1
C C1 4 0.1165 0.2500 0.8691 1
S S2 4 0.1845 0.2500 0.1052 1
N N3 4 0.0679 0.2500 0.6948 1
] | 4.183 | 0.0 | 0.6288 | 0.0 |
MP | Sb2WO6 | data_[Sb4W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.6235]
_cell_length_b [5.0611]
_cell_length_c [9.3775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7010]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Sb2WO6]
_chemical_formula_sum '[Sb4 W2 O12]'
_cell_volume [265.5706]
_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
[
Sb Sb0 2 0.1123 0.5553 0.1661 1
Sb Sb1 2 0.3888 0.4456 0.8337 1
W W2 2 0.2477 0.0210 0.4961 1
O O3 2 0.0274 0.7355 0.5557 1
O O4 2 0.1090 0.3182 0.9390 1
O O5 2 0.2357 0.8606 0.3094 1
O O6 2 0.2653 0.1395 0.6916 1
O O7 2 0.3893 0.6855 0.0587 1
O O8 2 0.4712 0.2779 0.4453 1
] | 1.189 | 0.0 | 0.3473 | 0.0 |
MP | Li2V2F7 | data_[Li8V8F28]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.6147]
_cell_length_b [6.7074]
_cell_length_c [10.4472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5668]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2V2F7]
_chemical_formula_sum '[Li8 V8 F28]'
_cell_volume [524.5407]
_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 0.0454 0.3044 0.9805 1
V V1 8 0.2354 0.4954 0.2487 1
F F2 8 0.0224 0.4595 0.3695 1
F F3 8 0.1828 0.2430 0.6292 1
F F4 8 0.2485 0.2538 0.8754 1
F F5 4 0.0000 0.0407 0.2500 1
] | 0.01 | 0.105 | 0.0106 | 0.0964 |
MP | Ba3NaTaO6 | data_[Ba18Na6Ta6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.4024]
_cell_length_b [10.4024]
_cell_length_c [12.1107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba3NaTaO6]
_chemical_formula_sum '[Ba18 Na6 Ta6 O36]'
_cell_volume [1134.9283]
_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
[
Ba Ba0 18 0.0000 0.3509 0.2500 1
Na Na1 6 0.0000 0.0000 0.2500 1
Ta Ta2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0203 0.8519 0.9025 1
] | 3.404 | 0.0 | 0.5785 | 0.0 |
MP | Tl2Cr3O12 | data_[Tl8Cr12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.1727]
_cell_length_b [8.9936]
_cell_length_c [8.9816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Tl2Cr3O12]
_chemical_formula_sum '[Tl8 Cr12 O48]'
_cell_volume [1064.0471]
_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
[
Tl Tl0 8 0.0926 0.2463 0.8973 1
Cr Cr1 8 0.1686 0.1144 0.5337 1
Cr Cr2 4 0.0000 0.3977 0.2500 1
O O3 8 0.0695 0.2873 0.1395 1
O O4 8 0.0754 0.4955 0.8521 1
O O5 8 0.0835 0.2174 0.6442 1
O O6 8 0.1022 0.0025 0.4213 1
O O7 8 0.2396 0.2286 0.4283 1
O O8 8 0.2398 0.0179 0.6390 1
] | 1.729 | 0.0 | 0.4235 | 0.0 |
MP | Tl3In2Se5 | data_[Tl48In32Se80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Aem2]
_cell_length_a [58.1538]
_cell_length_b [11.6540]
_cell_length_c [7.0057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [Tl3In2Se5]
_chemical_formula_sum '[Tl48 In32 Se80]'
_cell_volume [4747.9715]
_cell_formula_units_Z [16]
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
[
Tl Tl0 8 0.1000 0.0001 0.2500 1
Tl Tl1 8 0.2000 0.0000 0.7500 1
Tl Tl2 8 0.3000 0.0002 0.7500 1
Tl Tl3 8 0.4000 0.0000 0.2500 1
Tl Tl4 4 0.0000 0.0000 0.2500 1
Tl Tl5 4 0.3500 0.2500 0.2498 1
Tl Tl6 4 0.4500 0.2500 0.7498 1
Tl Tl7 4 0.5000 0.0000 0.2501 1
In In8 4 0.0500 0.2500 0.2503 1
In In9 4 0.0500 0.2500 0.7495 1
In In10 4 0.1500 0.2500 0.2497 1
In In11 4 0.1500 0.2500 0.7504 1
In In12 4 0.2500 0.2500 0.7497 1
In In13 4 0.2500 0.2500 0.2503 1
In In14 4 0.3500 0.2500 0.7503 1
In In15 4 0.4500 0.2500 0.2501 1
Se Se16 8 0.0500 0.0790 0.5000 1
Se Se17 8 0.1500 0.0790 0.0000 1
Se Se18 8 0.2500 0.0790 0.5001 1
Se Se19 8 0.3500 0.0747 0.9916 1
Se Se20 8 0.4500 0.0747 0.4916 1
Se Se21 4 0.0156 0.2500 0.0000 1
Se Se22 4 0.0843 0.2500 0.9999 1
Se Se23 4 0.1157 0.2500 0.5001 1
Se Se24 4 0.1843 0.2500 0.4999 1
Se Se25 4 0.2157 0.2500 0.9999 1
Se Se26 4 0.2843 0.2500 0.9997 1
Se Se27 4 0.3148 0.2500 0.5088 1
Se Se28 4 0.3852 0.2500 0.5083 1
Se Se29 4 0.4148 0.2500 0.0083 1
Se Se30 4 0.4852 0.2500 0.0083 1
] | 0.721 | 0.001 | 0.259 | 0.0024 |
MP | Tl3AsF6 | data_[Tl3As1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
As 2.1800 1.1500 0.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1031]
_cell_length_b [7.1385]
_cell_length_c [7.2425]
_cell_angle_alpha [98.9174]
_cell_angle_beta [109.6630]
_cell_angle_gamma [99.6682]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl3AsF6]
_chemical_formula_sum '[Tl3 As1 F6]'
_cell_volume [331.9399]
_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
[
Tl Tl0 1 0.0000 0.0000 0.5000 1
Tl Tl1 1 0.0000 0.5000 0.0000 1
Tl Tl2 1 0.5000 0.0000 0.0000 1
As As3 1 0.0000 0.0000 0.0000 1
F F4 2 0.0157 0.7841 0.7790 1
F F5 2 0.1928 0.2014 0.9168 1
F F6 2 0.2424 0.9214 0.2024 1
] | 2.904 | 0.088 | 0.5405 | 0.0842 |
MP | Mn2Tl2(MoO4)3 | data_[Mn8Tl8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [11.1598]
_cell_length_b [11.1598]
_cell_length_c [11.1598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Mn2Tl2(MoO4)3]
_chemical_formula_sum '[Mn8 Tl8 Mo12 O48]'
_cell_volume [1389.8699]
_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 0.1060 0.8940 0.3940 1
Mn Mn1 4 0.1644 0.6644 0.8356 1
Tl Tl2 4 0.0593 0.0593 0.0593 1
Tl Tl3 4 0.1758 0.3242 0.6758 1
Mo Mo4 12 0.0218 0.2101 0.3770 1
O O5 12 0.0130 0.5614 0.7750 1
O O6 12 0.0192 0.0576 0.3218 1
O O7 12 0.0493 0.8052 0.2314 1
O O8 12 0.0938 0.8268 0.7565 1
] | 2.805 | 0.008 | 0.5324 | 0.0128 |
MP | Cs3Er5(PS4)6 | data_[Cs12Er20P24S96]
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
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [16.1560]
_cell_length_b [13.0802]
_cell_length_c [20.8658]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cs3Er5(PS4)6]
_chemical_formula_sum '[Cs12 Er20 P24 S96]'
_cell_volume [4290.6875]
_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 0.1817 0.3815 0.2906 1
Cs Cs1 4 0.2433 0.2555 0.9710 1
Cs Cs2 4 0.3183 0.1182 0.7091 1
Er Er3 4 0.0518 0.1209 0.4331 1
Er Er4 4 0.1002 0.3896 0.5726 1
Er Er5 4 0.4000 0.1105 0.4278 1
Er Er6 4 0.4483 0.3789 0.5673 1
Er Er7 4 0.4995 0.4453 0.2496 1
P P8 4 0.0198 0.3692 0.0945 1
P P9 4 0.0429 0.1299 0.6015 1
P P10 4 0.1968 0.0489 0.3388 1
P P11 4 0.3034 0.4517 0.6614 1
P P12 4 0.4571 0.3702 0.3987 1
P P13 4 0.4804 0.1305 0.9056 1
S S14 4 0.0181 0.2384 0.6632 1
S S15 4 0.0219 0.4942 0.1522 1
S S16 4 0.0589 0.0979 0.9764 1
S S17 4 0.0712 0.4054 0.0147 1
S S18 4 0.0780 0.0053 0.1498 1
S S19 4 0.0790 0.2436 0.1396 1
S S20 4 0.0844 0.1272 0.3066 1
S S21 4 0.1060 0.3288 0.4420 1
S S22 4 0.1423 0.1764 0.5629 1
S S23 4 0.1682 0.1011 0.8151 1
S S24 4 0.2099 0.3853 0.6975 1
S S25 4 0.2312 0.0677 0.4400 1
S S26 4 0.2687 0.4320 0.5601 1
S S27 4 0.2901 0.1145 0.3025 1
S S28 4 0.3319 0.3990 0.1847 1
S S29 4 0.3576 0.3236 0.4370 1
S S30 4 0.3939 0.1711 0.5579 1
S S31 4 0.4156 0.3725 0.6933 1
S S32 4 0.4208 0.2564 0.8604 1
S S33 4 0.4219 0.4946 0.8502 1
S S34 4 0.4286 0.0947 0.9852 1
S S35 4 0.4412 0.4023 0.0235 1
S S36 4 0.4782 0.0058 0.8477 1
S S37 4 0.4821 0.2615 0.3369 1
] | 2.27 | 0.0 | 0.4835 | 0.0 |
MP | GeClO2F5 | data_[Ge8Cl8O16F40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [7.5914]
_cell_length_b [15.2811]
_cell_length_c [9.0422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [GeClO2F5]
_chemical_formula_sum '[Ge8 Cl8 O16 F40]'
_cell_volume [1048.9479]
_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
[
Ge Ge0 8 0.1176 0.1137 0.9328 1
Cl Cl1 4 0.0000 0.2743 0.2500 1
Cl Cl2 4 0.0000 0.3872 0.7500 1
O O3 8 0.0676 0.3213 0.1266 1
O O4 8 0.0914 0.5659 0.1377 1
F F5 8 0.0832 0.1566 0.5010 1
F F6 8 0.1840 0.2172 0.8499 1
F F7 8 0.1940 0.4408 0.3650 1
F F8 8 0.2238 0.1376 0.1116 1
F F9 4 0.0000 0.0804 0.7500 1
F F10 4 0.0324 0.0000 0.0000 1
] | 1.728 | 0.0 | 0.4234 | 0.0 |
MP | LiNiPO4 | data_[Li18Ni18P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [13.5167]
_cell_length_b [13.5167]
_cell_length_c [9.4971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [LiNiPO4]
_chemical_formula_sum '[Li18 Ni18 P18 O72]'
_cell_volume [1502.6783]
_cell_formula_units_Z [18]
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 9 0.0171 0.2121 0.4151 1
Li Li1 9 0.1394 0.6863 0.5777 1
Ni Ni2 9 0.0288 0.2093 0.7523 1
Ni Ni3 9 0.1485 0.6841 0.9197 1
P P4 9 0.0069 0.2057 0.0831 1
P P5 9 0.1376 0.6814 0.2482 1
O O6 9 0.0177 0.3486 0.7545 1
O O7 9 0.0199 0.6753 0.2568 1
O O8 9 0.0654 0.1962 0.2200 1
O O9 9 0.0740 0.2066 0.9498 1
O O10 9 0.1085 0.2187 0.5761 1
O O11 9 0.1990 0.1236 0.7158 1
O O12 9 0.2015 0.7418 0.1112 1
O O13 9 0.2170 0.7676 0.7438 1
] | 3.456 | 0.043 | 0.5821 | 0.0483 |
MP | K2Y2(PO4)3 | data_[K8Y8P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.7552]
_cell_length_b [10.7552]
_cell_length_c [10.7552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K2Y2(PO4)3]
_chemical_formula_sum '[K8 Y8 P12 O48]'
_cell_volume [1244.0939]
_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 0.0476 0.0476 0.0476 1
K K1 4 0.1815 0.3185 0.6815 1
Y Y2 4 0.1024 0.8976 0.3976 1
Y Y3 4 0.1676 0.6676 0.8324 1
P P4 12 0.0151 0.2138 0.3750 1
O O5 12 0.0063 0.0658 0.7268 1
O O6 12 0.0169 0.0772 0.3292 1
O O7 12 0.0452 0.7964 0.2260 1
O O8 12 0.0966 0.8509 0.7585 1
] | 0.031 | 0.007 | 0.0259 | 0.0115 |
MP | LiLa2OsO6 | data_[Li2La4Os2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5815]
_cell_length_b [5.8205]
_cell_length_c [9.6619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiLa2OsO6]
_chemical_formula_sum '[Li2 La4 Os2 O12]'
_cell_volume [257.0876]
_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 0.0000 0.0000 0.0000 1
La La1 4 0.2362 0.5597 0.2487 1
Os Os2 2 0.5000 0.0000 0.5000 1
O O3 4 0.1649 0.6895 0.9545 1
O O4 4 0.2637 0.2151 0.9496 1
O O5 4 0.3492 0.5286 0.7578 1
] | 0.336 | 0.0 | 0.1567 | 0.0 |
MP | VOF | data_[V8O8F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pm]
_cell_length_a [4.7459]
_cell_length_b [3.1019]
_cell_length_c [18.9366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.2669]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [VOF]
_chemical_formula_sum '[V8 O8 F8]'
_cell_volume [278.6992]
_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
[
V V0 1 0.0267 0.0000 0.9997 1
V V1 1 0.0413 0.0000 0.2498 1
V V2 1 0.4556 0.5000 0.6250 1
V V3 1 0.4769 0.5000 0.8749 1
V V4 1 0.5137 0.5000 0.3749 1
V V5 1 0.5900 0.5000 0.1252 1
V V6 1 0.9105 0.0000 0.7506 1
V V7 1 0.9858 0.0000 0.4999 1
O O8 1 0.2068 0.5000 0.9495 1
O O9 1 0.2685 0.0000 0.5749 1
O O10 1 0.3243 0.0000 0.3248 1
O O11 1 0.6515 0.0000 0.6732 1
O O12 1 0.7027 0.0000 0.4248 1
O O13 1 0.7534 0.5000 0.8008 1
O O14 1 0.7534 0.0000 0.1760 1
O O15 1 0.8378 0.5000 0.0483 1
F F16 1 0.1524 0.5000 0.7040 1
F F17 1 0.1919 0.5000 0.4510 1
F F18 1 0.2444 0.5000 0.1993 1
F F19 1 0.2650 0.0000 0.8244 1
F F20 1 0.3419 0.0000 0.0788 1
F F21 1 0.6915 0.0000 0.9232 1
F F22 1 0.7797 0.5000 0.5485 1
F F23 1 0.8342 0.5000 0.2985 1
] | 0.955 | 0.051 | 0.3066 | 0.0552 |
MP | Co(PO3)4 | data_[Co2P8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2_1]
_cell_length_a [5.1937]
_cell_length_b [13.6347]
_cell_length_c [7.2043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5712]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Co(PO3)4]
_chemical_formula_sum '[Co2 P8 O24]'
_cell_volume [505.7159]
_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
[
Co Co0 2 0.4841 0.2363 0.4925 1
P P1 2 0.0033 0.8771 0.4605 1
P P2 2 0.0235 0.5979 0.5439 1
P P3 2 0.1437 0.1676 0.1023 1
P P4 2 0.2139 0.8227 0.1135 1
O O5 2 0.0002 0.8661 0.2359 1
O O6 2 0.0333 0.6067 0.7681 1
O O7 2 0.0430 0.7610 0.9570 1
O O8 2 0.0834 0.9891 0.4985 1
O O9 2 0.1842 0.1085 0.9350 1
O O10 2 0.1861 0.1645 0.5530 1
O O11 2 0.2217 0.8163 0.5629 1
O O12 2 0.2666 0.3617 0.4926 1
O O13 2 0.2930 0.6098 0.4933 1
O O14 2 0.3565 0.9028 0.0247 1
O O15 2 0.3777 0.2097 0.2250 1
O O16 2 0.3975 0.7540 0.2334 1
] | 0.041 | 0.092 | 0.0323 | 0.0871 |
MP | CsMo2P2O11 | data_[Cs4Mo8P8O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
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 [10.4794]
_cell_length_b [8.9187]
_cell_length_c [11.7875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8978]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsMo2P2O11]
_chemical_formula_sum '[Cs4 Mo8 P8 O44]'
_cell_volume [1069.4273]
_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 0.0959 0.7360 0.5741 1
Mo Mo1 4 0.1999 0.2236 0.7265 1
Mo Mo2 4 0.3891 0.7471 0.3901 1
P P3 4 0.2944 0.0877 0.4873 1
P P4 4 0.4797 0.5811 0.6649 1
O O5 4 0.0553 0.1321 0.7286 1
O O6 4 0.1593 0.1149 0.1436 1
O O7 4 0.2101 0.1805 0.3831 1
O O8 4 0.2189 0.0979 0.5866 1
O O9 4 0.2426 0.6614 0.3246 1
O O10 4 0.2929 0.5786 0.9539 1
O O11 4 0.3839 0.1586 0.7996 1
O O12 4 0.3957 0.6192 0.7518 1
O O13 4 0.4034 0.6357 0.5443 1
O O14 4 0.4324 0.1512 0.5254 1
O O15 4 0.4959 0.0908 0.1660 1
] | 0.085 | 0.002 | 0.0569 | 0.0042 |
MP | VSnO4 | data_[V2Sn2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [6.5835]
_cell_length_b [6.6205]
_cell_length_c [3.1522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [VSnO4]
_chemical_formula_sum '[V2 Sn2 O8]'
_cell_volume [137.3901]
_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
[
V V0 2 0.0000 0.5000 0.0000 1
Sn Sn1 2 0.0000 0.0000 0.5000 1
O O2 4 0.0000 0.3141 0.5000 1
O O3 4 0.2071 0.0000 0.0000 1
] | 1.656 | 0.037 | 0.4143 | 0.0429 |
MP | Li3SbS4 | data_[Li3Sb1S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [6.1621]
_cell_length_b [6.1621]
_cell_length_c [6.1621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Li3SbS4]
_chemical_formula_sum '[Li3 Sb1 S4]'
_cell_volume [233.9800]
_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 3 0.0000 0.0000 0.5000 1
Sb Sb1 1 0.0000 0.0000 0.0000 1
S S2 4 0.2203 0.2203 0.2203 1
] | 2.685 | 0.071 | 0.5221 | 0.0714 |
MP | Er2SiSeO4 | data_[Er8Si4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.0201]
_cell_length_b [6.9208]
_cell_length_c [10.7895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [Er2SiSeO4]
_chemical_formula_sum '[Er8 Si4 Se4 O16]'
_cell_volume [449.5357]
_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
[
Er Er0 4 0.1345 0.0269 0.7500 1
Er Er1 4 0.3907 0.7500 0.0000 1
Si Si2 4 0.1146 0.2500 0.0000 1
Se Se3 4 0.4290 0.1333 0.2500 1
O O4 8 0.0531 0.7413 0.1214 1
O O5 8 0.2790 0.0671 0.5314 1
] | 2.559 | 0.026 | 0.5109 | 0.0325 |
MP | Nb3Te8I7O | data_[Nb12Te32I28O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2130]
_cell_length_b [16.6034]
_cell_length_c [20.6492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4709]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nb3Te8I7O]
_chemical_formula_sum '[Nb12 Te32 I28 O4]'
_cell_volume [3058.4449]
_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
[
Nb Nb0 4 0.1835 0.6437 0.1208 1
Nb Nb1 4 0.2035 0.6306 0.6764 1
Nb Nb2 4 0.2671 0.7055 0.5512 1
Te Te3 4 0.0749 0.6289 0.2445 1
Te Te4 4 0.0860 0.7063 0.7843 1
Te Te5 4 0.2193 0.6362 0.9899 1
Te Te6 4 0.2514 0.5333 0.5723 1
Te Te7 4 0.3857 0.6314 0.2540 1
Te Te8 4 0.3978 0.7034 0.7948 1
Te Te9 4 0.4698 0.6600 0.0908 1
Te Te10 4 0.4906 0.6156 0.6475 1
I I11 4 0.0064 0.1767 0.0396 1
I I12 4 0.0891 0.0771 0.8705 1
I I13 4 0.1173 0.1261 0.4436 1
I I14 4 0.2248 0.0242 0.6539 1
I I15 4 0.2735 0.5154 0.7847 1
I I16 4 0.2876 0.2291 0.2512 1
I I17 4 0.4443 0.6665 0.4607 1
O O18 4 0.1787 0.7387 0.6355 1
] | 0.646 | 0.142 | 0.2418 | 0.1211 |
MP | Ga2P2H9NO11 | data_[Ga8P8H36N4O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
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 [9.9455]
_cell_length_b [9.8788]
_cell_length_c [12.8858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.7233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ga2P2H9NO11]
_chemical_formula_sum '[Ga8 P8 H36 N4 O44]'
_cell_volume [973.7505]
_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
[
Ga Ga0 4 0.0148 0.5266 0.1311 1
Ga Ga1 4 0.2899 0.2372 0.1718 1
P P2 4 0.1625 0.1947 0.8693 1
P P3 4 0.3462 0.5403 0.1552 1
H H4 4 0.0315 0.7100 0.9739 1
H H5 4 0.1128 0.0557 0.1915 1
H H6 4 0.1693 0.5041 0.6055 1
H H7 4 0.2394 0.6754 0.6663 1
H H8 4 0.3095 0.7414 0.3446 1
H H9 4 0.3113 0.6110 0.9135 1
H H10 4 0.3412 0.6273 0.6215 1
H H11 4 0.4225 0.2405 0.4367 1
H H12 4 0.4486 0.6338 0.8777 1
N N13 4 0.3328 0.6573 0.8542 1
O O14 4 0.0338 0.1874 0.3097 1
O O15 4 0.0668 0.1465 0.5645 1
O O16 4 0.0739 0.0648 0.7885 1
O O17 4 0.1403 0.0828 0.1337 1
O O18 4 0.2193 0.6392 0.5852 1
O O19 4 0.2269 0.5251 0.9987 1
O O20 4 0.2388 0.5925 0.1971 1
O O21 4 0.2720 0.1747 0.0207 1
O O22 4 0.3092 0.2295 0.8517 1
O O23 4 0.4255 0.1013 0.7217 1
O O24 4 0.4927 0.6377 0.1988 1
] | 3.327 | 0.076 | 0.573 | 0.0752 |
MP | Ba(ErS2)2 | data_[Ba4Er8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.2553]
_cell_length_b [4.0210]
_cell_length_c [14.4767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(ErS2)2]
_chemical_formula_sum '[Ba4 Er8 S16]'
_cell_volume [713.3898]
_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 0.2418 0.2500 0.6626 1
Er Er1 4 0.0663 0.2500 0.8917 1
Er Er2 4 0.0788 0.2500 0.3989 1
S S3 4 0.0230 0.7500 0.2833 1
S S4 4 0.0813 0.2500 0.0765 1
S S5 4 0.1236 0.7500 0.5231 1
S S6 4 0.2068 0.7500 0.8384 1
] | 1.721 | 0.0 | 0.4225 | 0.0 |
MP | Li4Ti11O24 | data_[Li8Ti22O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.6344]
_cell_length_b [5.9895]
_cell_length_c [8.5002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.2400]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Ti11O24]
_chemical_formula_sum '[Li8 Ti22 O48]'
_cell_volume [904.1913]
_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 0.0840 0.5000 0.4680 1
Li Li1 4 0.0891 0.0000 0.2109 1
Ti Ti2 8 0.0778 0.2554 0.8389 1
Ti Ti3 4 0.1585 0.5000 0.1573 1
Ti Ti4 4 0.1706 0.0000 0.6857 1
Ti Ti5 4 0.2500 0.2500 0.5000 1
Ti Ti6 2 0.0000 0.0000 0.5000 1
O O7 8 0.0837 0.2179 0.5953 1
O O8 8 0.0909 0.2557 0.0717 1
O O9 8 0.2498 0.2157 0.7290 1
O O10 4 0.0071 0.0000 0.7441 1
O O11 4 0.0106 0.5000 0.7484 1
O O12 4 0.1538 0.5000 0.9233 1
O O13 4 0.1558 0.0000 0.8864 1
O O14 4 0.1728 0.5000 0.4128 1
O O15 4 0.1780 0.0000 0.4358 1
] | 2.321 | 0.064 | 0.4885 | 0.0659 |
MP | KSm2Sb3Se8 | data_[K4Sm8Sb12Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sm 1.1700 1.8500 1.2290
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [17.1351]
_cell_length_b [4.1396]
_cell_length_c [22.3187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KSm2Sb3Se8]
_chemical_formula_sum '[K4 Sm8 Sb12 Se32]'
_cell_volume [1583.1201]
_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 0.2023 0.2500 0.7441 1
Sm Sm1 4 0.0367 0.2500 0.9102 1
Sm Sm2 4 0.2088 0.7500 0.0445 1
Sb Sb3 4 0.0359 0.2500 0.2422 1
Sb Sb4 4 0.0772 0.7500 0.5869 1
Sb Sb5 4 0.1446 0.7500 0.4005 1
Se Se6 4 0.0281 0.2500 0.6703 1
Se Se7 4 0.0744 0.2500 0.0419 1
Se Se8 4 0.0933 0.7500 0.8307 1
Se Se9 4 0.1031 0.7500 0.1759 1
Se Se10 4 0.1181 0.2500 0.5025 1
Se Se11 4 0.1790 0.2500 0.3237 1
Se Se12 4 0.2117 0.2500 0.9473 1
Se Se13 4 0.2222 0.7500 0.6257 1
] | 0.625 | 0.0 | 0.2368 | 0.0 |
MP | SrAlF5 | data_[Sr16Al16F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [14.3999]
_cell_length_b [14.3999]
_cell_length_c [7.2327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [SrAlF5]
_chemical_formula_sum '[Sr16 Al16 F80]'
_cell_volume [1499.7585]
_cell_formula_units_Z [16]
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
[
Sr Sr0 8 0.0514 0.7753 0.9962 1
Sr Sr1 8 0.0692 0.2470 0.4962 1
Al Al2 8 0.1657 0.6817 0.4972 1
Al Al3 4 0.0000 0.5000 0.4967 1
Al Al4 2 0.0000 0.0000 0.2413 1
Al Al5 2 0.0000 0.0000 0.7363 1
F F6 8 0.0379 0.1199 0.7445 1
F F7 8 0.0389 0.1196 0.2329 1
F F8 8 0.0545 0.6132 0.4958 1
F F9 8 0.0654 0.6083 0.9970 1
F F10 8 0.1016 0.2899 0.1703 1
F F11 8 0.1017 0.2886 0.8248 1
F F12 8 0.1051 0.7526 0.6698 1
F F13 8 0.1056 0.7534 0.3247 1
F F14 8 0.2323 0.7447 0.9980 1
F F15 4 0.0000 0.5000 0.2466 1
F F16 2 0.0000 0.0000 0.4886 1
F F17 2 0.0000 0.0000 0.9888 1
] | 6.952 | 0.009 | 0.7565 | 0.014 |
MP | Zn7SnN6 | data_[Zn28Sn4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.8483]
_cell_length_b [6.0358]
_cell_length_c [12.4758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Zn7SnN6]
_chemical_formula_sum '[Zn28 Sn4 N24]'
_cell_volume [816.8870]
_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
[
Zn Zn0 8 0.0350 0.2334 0.9584 1
Zn Zn1 8 0.2073 0.3644 0.4260 1
Zn Zn2 8 0.2425 0.3479 0.1535 1
Zn Zn3 4 0.0000 0.4096 0.7500 1
Sn Sn4 4 0.0000 0.1013 0.2500 1
N N5 8 0.0729 0.1495 0.6508 1
N N6 8 0.1331 0.3445 0.2818 1
N N7 8 0.1835 0.3506 0.0043 1
] | 1.044 | 0.082 | 0.3228 | 0.0798 |
MP | SmZrF7 | data_[Sm4Zr4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2711]
_cell_length_b [5.8453]
_cell_length_c [12.4495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmZrF7]
_chemical_formula_sum '[Sm4 Zr4 F28]'
_cell_volume [596.4849]
_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
[
Sm Sm0 4 0.1861 0.7433 0.2666 1
Zr Zr1 4 0.2740 0.2448 0.0448 1
F F2 4 0.0266 0.2399 0.9427 1
F F3 4 0.0281 0.0735 0.7345 1
F F4 4 0.2545 0.0359 0.1703 1
F F5 4 0.2664 0.5122 0.1475 1
F F6 4 0.2821 0.5415 0.4520 1
F F7 4 0.2882 0.0360 0.4228 1
F F8 4 0.4779 0.7335 0.3594 1
] | 6.051 | 0.023 | 0.7212 | 0.0295 |
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