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 | NbFe3Ni2(PO4)6 | data_[Nb3Fe9Ni6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
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 [R3]
_cell_length_a [8.6542]
_cell_length_b [8.6542]
_cell_length_c [20.7172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [NbFe3Ni2(PO4)6]
_chemical_formula_sum '[Nb3 Fe9 Ni6 P18 O72]'
_cell_volume [1343.7314]
_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
[
Nb Nb0 3 0.0000 0.0000 0.8572 1
Fe Fe1 3 0.0000 0.0000 0.1464 1
Fe Fe2 3 0.0000 0.0000 0.3561 1
Fe Fe3 3 0.0000 0.0000 0.6438 1
Ni Ni4 3 0.0000 0.0000 0.0060 1
Ni Ni5 3 0.0000 0.0000 0.5009 1
P P6 9 0.0061 0.7097 0.2502 1
P P7 9 0.0329 0.3657 0.4141 1
O O8 9 0.0062 0.8060 0.3114 1
O O9 9 0.0110 0.1966 0.8086 1
O O10 9 0.0130 0.8312 0.9242 1
O O11 9 0.0173 0.1828 0.4266 1
O O12 9 0.1398 0.4652 0.3553 1
O O13 9 0.1406 0.6754 0.8558 1
O O14 9 0.1673 0.4869 0.7421 1
O O15 9 0.1687 0.6828 0.2415 1
] | 2.371 | 0.033 | 0.4934 | 0.0392 |
MP | Mn3Si(O2F)2 | data_[Mn12Si4O16F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9606]
_cell_length_b [9.3233]
_cell_length_c [4.9263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Mn3Si(O2F)2]
_chemical_formula_sum '[Mn12 Si4 O16 F8]'
_cell_volume [503.4149]
_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 8 0.1375 0.0701 0.5145 1
Mn Mn1 4 0.0881 0.7500 0.9935 1
Si Si2 4 0.2212 0.2500 0.0786 1
O O3 8 0.2094 0.6101 0.7210 1
O O4 4 0.0828 0.2500 0.2154 1
O O5 4 0.2230 0.2500 0.7466 1
F F6 8 0.0322 0.5828 0.2684 1
] | 2.607 | 0.0 | 0.5153 | 0.0 |
MP | Li6Br3N | data_[Li12Br6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.9716]
_cell_length_b [8.9324]
_cell_length_c [6.3893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.4208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li6Br3N]
_chemical_formula_sum '[Li12 Br6 N2]'
_cell_volume [365.6999]
_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 0.0315 0.2155 0.0657 1
Li Li1 2 0.1386 0.0000 0.8727 1
Li Li2 2 0.2406 0.5000 0.6340 1
Li Li3 2 0.2959 0.0000 0.4305 1
Li Li4 2 0.3878 0.5000 0.1823 1
Br Br5 4 0.0005 0.2502 0.5010 1
Br Br6 2 0.0014 0.5000 0.0035 1
N N7 2 0.0138 0.0000 0.0280 1
] | 2.092 | 0.033 | 0.4651 | 0.0392 |
MP | Ca2Ta2O7 | data_[Ca16Ta16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.5352]
_cell_length_b [10.5352]
_cell_length_c [10.5352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ca2Ta2O7]
_chemical_formula_sum '[Ca16 Ta16 O56]'
_cell_volume [1169.3171]
_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
[
Ca Ca0 16 0.1250 0.1250 0.6250 1
Ta Ta1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.1919 1
O O3 8 0.0000 0.0000 0.5000 1
] | 2.295 | 0.001 | 0.486 | 0.0024 |
MP | MgH10CO8 | data_[Mg4H40C4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2931]
_cell_length_b [7.6799]
_cell_length_c [12.6418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MgH10CO8]
_chemical_formula_sum '[Mg4 H40 C4 O32]'
_cell_volume [693.9904]
_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 2 0.0000 0.0000 0.0000 1
Mg Mg1 2 0.5000 0.0000 0.5000 1
H H2 4 0.0344 0.1697 0.1908 1
H H3 4 0.0921 0.6595 0.0589 1
H H4 4 0.0960 0.0004 0.8046 1
H H5 4 0.1190 0.2001 0.4236 1
H H6 4 0.2597 0.0591 0.6416 1
H H7 4 0.2968 0.7196 0.3983 1
H H8 4 0.3569 0.5748 0.6158 1
H H9 4 0.3608 0.6285 0.1443 1
H H10 4 0.3747 0.1056 0.0586 1
H H11 4 0.4414 0.7128 0.8276 1
C C12 4 0.3471 0.2485 0.8079 1
O O13 4 0.0101 0.2474 0.4522 1
O O14 4 0.0645 0.5930 0.3521 1
O O15 4 0.2082 0.1801 0.7407 1
O O16 4 0.2880 0.0081 0.0618 1
O O17 4 0.2929 0.5354 0.0928 1
O O18 4 0.3187 0.1586 0.3884 1
O O19 4 0.4188 0.7214 0.9040 1
O O20 4 0.4809 0.7224 0.7056 1
] | 4.795 | 0.012 | 0.6627 | 0.0176 |
MP | LiB6H21N5 | data_[Li4B24H84N20]
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
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.8119]
_cell_length_b [8.8183]
_cell_length_c [17.7373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiB6H21N5]
_chemical_formula_sum '[Li4 B24 H84 N20]'
_cell_volume [1430.4260]
_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 0.4531 0.6089 0.3551 1
B B1 4 0.0026 0.1922 0.5002 1
B B2 4 0.0402 0.5870 0.9256 1
B B3 4 0.0593 0.5862 0.0914 1
B B4 4 0.1286 0.0837 0.4713 1
B B5 4 0.1404 0.0840 0.5738 1
B B6 4 0.1636 0.5882 0.0276 1
H H7 4 0.0043 0.1716 0.0002 1
H H8 4 0.0686 0.6490 0.8726 1
H H9 4 0.1012 0.6474 0.1566 1
H H10 4 0.1201 0.0365 0.2679 1
H H11 4 0.1276 0.1174 0.1861 1
H H12 4 0.1358 0.5674 0.6950 1
H H13 4 0.1819 0.5166 0.3448 1
H H14 4 0.2191 0.0461 0.7683 1
H H15 4 0.2198 0.1434 0.4505 1
H H16 4 0.2402 0.1444 0.6265 1
H H17 4 0.2716 0.1414 0.8530 1
H H18 4 0.2777 0.1001 0.0429 1
H H19 4 0.2804 0.6513 0.0472 1
H H20 4 0.3059 0.5755 0.5731 1
H H21 4 0.3645 0.5153 0.5042 1
H H22 4 0.3674 0.6023 0.8527 1
H H23 4 0.3772 0.6609 0.9411 1
H H24 4 0.4112 0.6077 0.1941 1
H H25 4 0.4114 0.1105 0.2522 1
H H26 4 0.4726 0.1226 0.5752 1
H H27 4 0.4893 0.7364 0.7379 1
N N28 4 0.1703 0.0313 0.2265 1
N N29 4 0.2626 0.0338 0.8300 1
N N30 4 0.3547 0.0156 0.0577 1
N N31 4 0.4265 0.6718 0.8994 1
N N32 4 0.4885 0.6488 0.2461 1
] | 4.197 | 0.117 | 0.6296 | 0.1046 |
MP | Tm2TiO5 | data_[Tm32Ti16O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.6421]
_cell_length_b [7.6519]
_cell_length_c [17.3453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5303]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Tm2TiO5]
_chemical_formula_sum '[Tm32 Ti16 O80]'
_cell_volume [1677.3218]
_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
[
Tm Tm0 4 0.0856 0.2315 0.3260 1
Tm Tm1 4 0.0868 0.2343 0.8366 1
Tm Tm2 4 0.2289 0.2728 0.0108 1
Tm Tm3 4 0.2738 0.2646 0.4939 1
Tm Tm4 4 0.4170 0.2587 0.1586 1
Tm Tm5 4 0.4221 0.2480 0.6747 1
Tm Tm6 2 0.0063 0.5000 0.4954 1
Tm Tm7 2 0.1777 0.5000 0.6583 1
Tm Tm8 2 0.3408 0.5000 0.8371 1
Tm Tm9 2 0.4939 0.5000 0.0024 1
Ti Ti10 2 0.0188 0.0000 0.5071 1
Ti Ti11 2 0.1492 0.5000 0.1865 1
Ti Ti12 2 0.1663 0.0000 0.1708 1
Ti Ti13 2 0.1928 0.0000 0.6673 1
Ti Ti14 2 0.3218 0.5000 0.3278 1
Ti Ti15 2 0.3352 0.0000 0.8261 1
Ti Ti16 2 0.3356 0.0000 0.3248 1
Ti Ti17 2 0.4742 0.0000 0.9999 1
O O18 4 0.0545 0.3058 0.9668 1
O O19 4 0.0809 0.3118 0.7175 1
O O20 4 0.0889 0.2745 0.1979 1
O O21 4 0.0904 0.1845 0.4585 1
O O22 4 0.2344 0.2013 0.6185 1
O O23 4 0.2347 0.3151 0.8850 1
O O24 4 0.2519 0.1623 0.1274 1
O O25 4 0.2588 0.3011 0.3682 1
O O26 4 0.3859 0.3181 0.0356 1
O O27 4 0.4119 0.1733 0.2829 1
O O28 4 0.4133 0.2017 0.8156 1
O O29 4 0.4313 0.1992 0.5554 1
O O30 2 0.0065 0.0000 0.8766 1
O O31 2 0.0294 0.0000 0.1246 1
O O32 2 0.0437 0.0000 0.6171 1
O O33 2 0.1157 0.5000 0.3038 1
O O34 2 0.1753 0.5000 0.5332 1
O O35 2 0.1828 0.5000 0.0771 1
O O36 2 0.1843 0.0000 0.7871 1
O O37 2 0.1892 0.0000 0.2822 1
O O38 2 0.3024 0.5000 0.2150 1
O O39 2 0.3382 0.5000 0.7109 1
O O40 2 0.3403 0.0000 0.9462 1
O O41 2 0.3481 0.0000 0.7066 1
O O42 2 0.3491 0.0000 0.4327 1
O O43 2 0.3767 0.5000 0.4761 1
O O44 2 0.4616 0.0000 0.1063 1
O O45 2 0.4700 0.5000 0.3252 1
] | 1.892 | 0.176 | 0.443 | 0.142 |
MP | Gd(IO3)3 | data_[Gd4I12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
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 [8.8585]
_cell_length_b [6.0787]
_cell_length_c [16.8149]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Gd(IO3)3]
_chemical_formula_sum '[Gd4 I12 O36]'
_cell_volume [822.5231]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.3557 0.7205 0.8976 1
I I1 4 0.0820 0.0920 0.1981 1
I I2 4 0.1426 0.1416 0.4788 1
I I3 4 0.4294 0.6869 0.6452 1
O O4 4 0.1042 0.5292 0.8817 1
O O5 4 0.1352 0.5054 0.3676 1
O O6 4 0.1427 0.5798 0.0562 1
O O7 4 0.1553 0.6813 0.7448 1
O O8 4 0.1634 0.0849 0.1139 1
O O9 4 0.3706 0.1109 0.5130 1
O O10 4 0.3955 0.6109 0.5337 1
O O11 4 0.4027 0.1070 0.3293 1
O O12 4 0.4391 0.5551 0.3058 1
] | 1.237 | 0.0 | 0.355 | 0.0 |
MP | Zn2As2O7 | data_[Zn4As4O14]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7594]
_cell_length_b [8.6295]
_cell_length_c [4.8634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4525]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zn2As2O7]
_chemical_formula_sum '[Zn4 As4 O14]'
_cell_volume [274.7113]
_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 0.3073 0.0000 1
As As1 4 0.2315 0.0000 0.4021 1
O O2 8 0.2319 0.1659 0.2103 1
O O3 4 0.0935 0.5000 0.2734 1
O O4 2 0.0000 0.0000 0.5000 1
] | 1.763 | 0.027 | 0.4277 | 0.0335 |
MP | K3Co(CN)6 | data_[K24Co8C48N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [26.7120]
_cell_length_b [10.3652]
_cell_length_c [8.3491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [K3Co(CN)6]
_chemical_formula_sum '[K24 Co8 C48 N48]'
_cell_volume [2311.6632]
_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
[
K K0 4 0.1252 0.7264 0.7561 1
K K1 4 0.1272 0.2089 0.4948 1
K K2 4 0.2495 0.5008 0.7485 1
K K3 4 0.3715 0.7356 0.9927 1
K K4 4 0.3716 0.2438 0.2537 1
K K5 2 0.0000 0.0000 0.5098 1
K K6 2 0.5000 0.0000 0.5034 1
Co Co7 4 0.2495 0.5006 0.2503 1
Co Co8 2 0.0000 0.0000 0.9999 1
Co Co9 2 0.5000 0.0000 0.9964 1
C C10 4 0.0288 0.6676 0.4987 1
C C11 4 0.0470 0.0502 0.8441 1
C C12 4 0.0473 0.0513 0.1548 1
C C13 4 0.2023 0.5483 0.0907 1
C C14 4 0.2026 0.5516 0.4049 1
C C15 4 0.2223 0.1652 0.7554 1
C C16 4 0.2779 0.6656 0.2442 1
C C17 4 0.2963 0.0517 0.5978 1
C C18 4 0.2975 0.0486 0.9079 1
C C19 4 0.4520 0.5523 0.3427 1
C C20 4 0.4538 0.5505 0.6535 1
C C21 4 0.4710 0.1670 0.9999 1
N N22 4 0.0478 0.7299 0.9979 1
N N23 4 0.0768 0.0838 0.2511 1
N N24 4 0.0771 0.0808 0.7488 1
N N25 4 0.1726 0.5785 0.9933 1
N N26 4 0.1748 0.5821 0.5068 1
N N27 4 0.2039 0.2320 0.2583 1
N N28 4 0.2957 0.7310 0.7403 1
N N29 4 0.3248 0.0836 0.4984 1
N N30 4 0.3277 0.0781 0.0036 1
N N31 4 0.4225 0.5858 0.2470 1
N N32 4 0.4248 0.5827 0.7512 1
N N33 4 0.4523 0.2302 0.5010 1
] | 3.669 | 0.075 | 0.5966 | 0.0745 |
MP | Mn2CrO4 | data_[Mn8Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.3879]
_cell_length_b [8.5591]
_cell_length_c [6.0870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.5299]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Mn2CrO4]
_chemical_formula_sum '[Mn8 Cr4 O16]'
_cell_volume [322.0374]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.1192 0.7500 1
Mn Mn1 4 0.2500 0.2500 0.5000 1
Cr Cr2 4 0.0000 0.5000 0.0000 1
O O3 8 0.0167 0.2624 0.4974 1
O O4 8 0.2201 0.4833 0.4560 1
] | 0.638 | 0.004 | 0.2399 | 0.0073 |
MP | K2TeO4 | data_[K8Te4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3885]
_cell_length_b [8.3223]
_cell_length_c [12.1322]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.0458]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2TeO4]
_chemical_formula_sum '[K8 Te4 O16]'
_cell_volume [579.5199]
_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 0.2193 0.7469 0.4089 1
K K1 4 0.4811 0.0037 0.2257 1
Te Te2 4 0.1348 0.2286 0.4304 1
O O3 4 0.1885 0.7414 0.1485 1
O O4 4 0.2210 0.2006 0.5962 1
O O5 4 0.2402 0.0657 0.3651 1
O O6 4 0.2710 0.0815 0.9177 1
] | 2.785 | 0.0 | 0.5307 | 0.0 |
MP | Na2FePCO7 | data_[Na4Fe2P2C2O14]
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 [P2_1/m]
_cell_length_a [5.2641]
_cell_length_b [6.5768]
_cell_length_c [9.0526]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3206]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na2FePCO7]
_chemical_formula_sum '[Na4 Fe2 P2 C2 O14]'
_cell_volume [313.3274]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2374 0.5040 0.7737 1
Fe Fe1 2 0.2143 0.7500 0.3572 1
P P2 2 0.2828 0.2500 0.4274 1
C C3 2 0.2732 0.7500 0.0814 1
O O4 4 0.2036 0.0591 0.3385 1
O O5 2 0.0484 0.7500 0.1410 1
O O6 2 0.1525 0.2500 0.5804 1
O O7 2 0.3101 0.7500 0.9451 1
O O8 2 0.4212 0.7500 0.5455 1
O O9 2 0.4611 0.7500 0.1815 1
] | 2.373 | 0.0 | 0.4936 | 0.0 |
MP | Pr2MgS4 | data_[Pr8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3197]
_cell_length_b [7.1355]
_cell_length_c [11.8587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Pr2MgS4]
_chemical_formula_sum '[Pr8 Mg4 S16]'
_cell_volume [703.9962]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0297 0.7500 0.6837 1
Pr Pr1 4 0.0922 0.2500 0.9601 1
Mg Mg2 4 0.1958 0.2500 0.5813 1
S S3 8 0.1456 0.0081 0.1525 1
S S4 4 0.0824 0.7500 0.4410 1
S S5 4 0.2020 0.7500 0.8910 1
] | 1.75 | 0.195 | 0.4261 | 0.1532 |
MP | FeAsS | data_[Fe4As4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7396]
_cell_length_b [5.6717]
_cell_length_c [5.7626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0775]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [FeAsS]
_chemical_formula_sum '[Fe4 As4 S4]'
_cell_volume [173.8396]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2882 0.0088 0.2969 1
As As1 4 0.1462 0.6316 0.3713 1
S S2 4 0.3479 0.1330 0.6767 1
] | 0.737 | 0.0 | 0.2625 | 0.0 |
MP | Sm6Ge3S14 | data_[Sm6Ge3S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.1592]
_cell_length_b [10.1592]
_cell_length_c [5.7632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Sm6Ge3S14]
_chemical_formula_sum '[Sm6 Ge3 S14]'
_cell_volume [515.1197]
_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
[
Sm Sm0 3 0.0252 0.5648 0.2494 1
Sm Sm1 3 0.3088 0.1021 0.7549 1
Ge Ge2 1 0.0000 0.0000 0.1720 1
Ge Ge3 1 0.3333 0.6667 0.6684 1
Ge Ge4 1 0.6667 0.3333 0.5153 1
S S5 3 0.0805 0.8509 0.0120 1
S S6 3 0.1844 0.4372 0.5095 1
S S7 3 0.4096 0.1693 0.2743 1
S S8 3 0.5000 0.4243 0.7660 1
S S9 1 0.0000 0.0000 0.5528 1
S S10 1 0.3333 0.6667 0.0501 1
] | 1.239 | 0.0 | 0.3553 | 0.0 |
MP | TiP2(S4Cl)2 | data_[Ti4P8S32Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
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 [7.1784]
_cell_length_b [13.0411]
_cell_length_c [17.5631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TiP2(S4Cl)2]
_chemical_formula_sum '[Ti4 P8 S32 Cl8]'
_cell_volume [1508.7722]
_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 0.1812 0.2443 0.9668 1
P P1 4 0.0588 0.5902 0.1629 1
P P2 4 0.2349 0.1458 0.6321 1
S S3 4 0.0270 0.5659 0.8694 1
S S4 4 0.1254 0.2119 0.0968 1
S S5 4 0.1631 0.6617 0.0879 1
S S6 4 0.2002 0.1593 0.3466 1
S S7 4 0.2668 0.5839 0.2892 1
S S8 4 0.3511 0.0957 0.5534 1
S S9 4 0.4422 0.1439 0.7587 1
S S10 4 0.4982 0.5118 0.2685 1
Cl Cl11 4 0.0151 0.0959 0.9231 1
Cl Cl12 4 0.4876 0.1821 0.9837 1
] | 1.811 | 0.0 | 0.4335 | 0.0 |
MP | SiPH18C6INCl | data_[Si8P8H144C48I8N8Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Iba2]
_cell_length_a [15.4400]
_cell_length_b [19.0112]
_cell_length_c [10.1692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [45]
_chemical_formula_structural [SiPH18C6INCl]
_chemical_formula_sum '[Si8 P8 H144 C48 I8 N8 Cl8]'
_cell_volume [2984.9970]
_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
[
Si Si0 8 0.1728 0.4083 0.6786 1
P P1 8 0.1422 0.1443 0.2681 1
H H2 8 0.0171 0.2180 0.2340 1
H H3 8 0.0226 0.0702 0.2195 1
H H4 8 0.0289 0.4421 0.7690 1
H H5 8 0.0486 0.1424 0.4572 1
H H6 8 0.0648 0.3615 0.8376 1
H H7 8 0.0821 0.2098 0.0875 1
H H8 8 0.0841 0.3258 0.5461 1
H H9 8 0.0850 0.4113 0.4749 1
H H10 8 0.1080 0.0587 0.1017 1
H H11 8 0.1087 0.4421 0.8956 1
H H12 8 0.1158 0.0192 0.2630 1
H H13 8 0.1163 0.2665 0.2181 1
H H14 8 0.1445 0.1935 0.4882 1
H H15 8 0.1501 0.1001 0.4899 1
H H16 8 0.1636 0.4709 0.0925 1
H H17 8 0.1768 0.3553 0.4558 1
H H18 8 0.2298 0.0029 0.0744 1
H H19 8 0.2337 0.4724 0.2312 1
C C20 8 0.0833 0.2169 0.1948 1
C C21 8 0.0858 0.4143 0.8076 1
C C22 8 0.0930 0.0648 0.2066 1
C C23 8 0.1190 0.1454 0.4426 1
C C24 8 0.1253 0.3714 0.5239 1
C C25 8 0.2150 0.4989 0.6419 1
I I26 8 0.1965 0.2443 0.7942 1
N N27 8 0.2452 0.1489 0.2372 1
Cl Cl28 8 0.1259 0.1216 0.8546 1
] | 2.772 | 0.096 | 0.5296 | 0.09 |
MP | Li5Mn2Fe5O12 | data_[Li10Mn4Fe10O24]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.1616]
_cell_length_b [9.0567]
_cell_length_c [10.0503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Mn2Fe5O12]
_chemical_formula_sum '[Li10 Mn4 Fe10 O24]'
_cell_volume [460.7804]
_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 0.2454 0.0888 0.2524 1
Li Li1 4 0.2473 0.9151 0.7474 1
Li Li2 2 0.0000 0.0824 0.5000 1
Mn Mn3 2 0.0000 0.2465 0.0000 1
Mn Mn4 2 0.0000 0.7493 0.5000 1
Fe Fe5 4 0.2489 0.2478 0.7462 1
Fe Fe6 2 0.0000 0.4209 0.5000 1
Fe Fe7 2 0.0000 0.5776 0.0000 1
Fe Fe8 2 0.0000 0.9181 0.0000 1
O O9 4 0.1029 0.5924 0.3890 1
O O10 4 0.1224 0.4187 0.8817 1
O O11 4 0.1268 0.8986 0.3838 1
O O12 4 0.1398 0.2610 0.3853 1
O O13 4 0.1402 0.0903 0.8733 1
O O14 4 0.1435 0.7399 0.8860 1
] | 0.872 | 0.055 | 0.2906 | 0.0585 |
MP | K8Tl10Zn | data_[K16Tl20Zn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P4/nnc]
_cell_length_a [10.4783]
_cell_length_b [10.4783]
_cell_length_c [14.1736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [126]
_chemical_formula_structural [K8Tl10Zn]
_chemical_formula_sum '[K16 Tl20 Zn2]'
_cell_volume [1556.1834]
_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 16 0.0731 0.2961 0.1449 1
Tl Tl1 16 0.0953 0.2394 0.4102 1
Tl Tl2 4 0.0000 0.0000 0.2903 1
Zn Zn3 2 0.0000 0.0000 0.5000 1
] | 0.106 | 0.0 | 0.0673 | 0.0 |
MP | Co3OF5 | data_[Co12O4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.0161]
_cell_length_b [6.7839]
_cell_length_c [7.2638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Co3OF5]
_chemical_formula_sum '[Co12 O4 F20]'
_cell_volume [417.8589]
_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
[
Co Co0 2 0.0016 0.0000 0.4968 1
Co Co1 2 0.0087 0.0000 0.9959 1
Co Co2 2 0.1605 0.5000 0.6638 1
Co Co3 2 0.1617 0.5000 0.1776 1
Co Co4 2 0.3269 0.0000 0.8452 1
Co Co5 2 0.3479 0.0000 0.3126 1
O O6 2 0.0589 0.5000 0.3696 1
O O7 2 0.2372 0.0000 0.0274 1
F F8 4 0.1651 0.1951 0.6721 1
F F9 4 0.3344 0.3048 0.3311 1
F F10 4 0.4983 0.1954 0.9984 1
F F11 2 0.1153 0.0000 0.2994 1
F F12 2 0.2681 0.5000 0.9677 1
F F13 2 0.3956 0.5000 0.7002 1
F F14 2 0.4219 0.0000 0.6407 1
] | 0.748 | 0.058 | 0.2649 | 0.061 |
MP | SrVClO3 | data_[Sr4V4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2458]
_cell_length_b [5.3343]
_cell_length_c [7.0857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrVClO3]
_chemical_formula_sum '[Sr4 V4 Cl4 O12]'
_cell_volume [387.2609]
_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
[
Sr Sr0 4 0.1887 0.2500 0.0970 1
V V1 4 0.0377 0.2500 0.5582 1
Cl Cl2 4 0.1082 0.7500 0.9327 1
O O3 8 0.0997 0.5060 0.4041 1
O O4 4 0.1386 0.2500 0.7386 1
] | 2.189 | 0.0 | 0.4753 | 0.0 |
MP | Fe2SiO4 | data_[Fe8Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.6623]
_cell_length_b [6.4535]
_cell_length_c [7.6827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Fe2SiO4]
_chemical_formula_sum '[Fe8 Si4 O16]'
_cell_volume [280.7415]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0000 0.5000 1
Fe Fe1 4 0.2500 0.2500 0.2500 1
Si Si2 4 0.2500 0.2500 0.7500 1
O O3 8 0.0000 0.0590 0.7603 1
O O4 8 0.2385 0.2500 0.5167 1
] | 1.0 | 0.398 | 0.3149 | 0.2539 |
MP | K2U2Cr2O15F2 | data_[K8U8Cr8O60F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.4882]
_cell_length_b [9.5768]
_cell_length_c [13.1127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4907]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2U2Cr2O15F2]
_chemical_formula_sum '[K8 U8 Cr8 O60 F8]'
_cell_volume [1659.8706]
_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 0.0181 0.1205 0.6738 1
K K1 4 0.4194 0.6496 0.5745 1
U U2 4 0.2524 0.6896 0.2901 1
U U3 4 0.2536 0.1761 0.9310 1
Cr Cr4 4 0.2207 0.0630 0.2089 1
Cr Cr5 4 0.2249 0.5476 0.0188 1
O O6 4 0.0369 0.6491 0.4900 1
O O7 4 0.1046 0.0485 0.2217 1
O O8 4 0.1080 0.5193 0.0246 1
O O9 4 0.1168 0.6911 0.2389 1
O O10 4 0.1193 0.2072 0.8848 1
O O11 4 0.2232 0.1401 0.0945 1
O O12 4 0.2284 0.6435 0.9122 1
O O13 4 0.2759 0.5961 0.7121 1
O O14 4 0.2821 0.1057 0.5105 1
O O15 4 0.2839 0.1646 0.3049 1
O O16 4 0.2847 0.6363 0.1250 1
O O17 4 0.3873 0.6832 0.3465 1
O O18 4 0.3880 0.1333 0.9738 1
O O19 4 0.4483 0.1351 0.7161 1
O O20 4 0.4969 0.0226 0.4559 1
F F21 4 0.2314 0.5693 0.4429 1
F F22 4 0.2454 0.0540 0.7734 1
] | 0.716 | 0.508 | 0.2579 | 0.2988 |
MP | Li3Cu5O4 | data_[Li12Cu20O16]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6534]
_cell_length_b [6.6418]
_cell_length_c [12.7130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li3Cu5O4]
_chemical_formula_sum '[Li12 Cu20 O16]'
_cell_volume [616.0698]
_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 0.0671 0.6243 0.5721 1
Li Li1 4 0.2589 0.2194 0.0640 1
Li Li2 4 0.3629 0.5603 0.4216 1
Cu Cu3 4 0.0348 0.5720 0.9122 1
Cu Cu4 4 0.0604 0.1714 0.2430 1
Cu Cu5 4 0.3269 0.0286 0.3933 1
Cu Cu6 4 0.3733 0.6738 0.0866 1
Cu Cu7 4 0.4587 0.5586 0.7296 1
O O8 4 0.0241 0.1571 0.0943 1
O O9 4 0.1201 0.1913 0.3980 1
O O10 4 0.3798 0.5460 0.5766 1
O O11 4 0.4584 0.0955 0.6190 1
] | 1.344 | 0.085 | 0.3713 | 0.082 |
MP | Sr(H9O5)2 | data_[Sr4H72O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [9.0229]
_cell_length_b [9.0229]
_cell_length_c [11.5248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [Sr(H9O5)2]
_chemical_formula_sum '[Sr4 H72 O40]'
_cell_volume [938.2618]
_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
[
Sr Sr0 4 0.0000 0.0000 0.2500 1
H H1 16 0.0563 0.3265 0.1196 1
H H2 16 0.0589 0.3290 0.8638 1
H H3 16 0.0932 0.2120 0.9638 1
H H4 16 0.2081 0.2385 0.1282 1
H H5 4 0.0000 0.5000 0.0148 1
H H6 4 0.0000 0.5000 0.2591 1
O O7 16 0.0988 0.2224 0.1202 1
O O8 16 0.1008 0.2258 0.8781 1
O O9 4 0.0000 0.5000 0.0999 1
O O10 4 0.0000 0.5000 0.3443 1
] | 5.265 | 0.002 | 0.6861 | 0.0042 |
MP | K3TiCl6 | data_[K12Ti4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.7308]
_cell_length_b [7.5866]
_cell_length_c [12.3541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1770]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3TiCl6]
_chemical_formula_sum '[K12 Ti4 Cl24]'
_cell_volume [1126.9917]
_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 0.1786 0.5668 0.3859 1
K K1 4 0.1848 0.0627 0.2357 1
K K2 4 0.4014 0.5289 0.1390 1
Ti Ti3 2 0.0000 0.0000 0.5000 1
Ti Ti4 2 0.5000 0.0000 0.0000 1
Cl Cl5 4 0.0008 0.1310 0.6817 1
Cl Cl6 4 0.1456 0.7062 0.1026 1
Cl Cl7 4 0.1461 0.2028 0.4941 1
Cl Cl8 4 0.3709 0.1811 0.8560 1
Cl Cl9 4 0.3851 0.0090 0.1206 1
Cl Cl10 4 0.4011 0.7282 0.9056 1
] | 0.062 | 0.0 | 0.0446 | 0.0 |
MP | Na5SrTaP4 | data_[Na20Sr4Ta4P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.3447]
_cell_length_b [16.1904]
_cell_length_c [7.3742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1854]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Na5SrTaP4]
_chemical_formula_sum '[Na20 Sr4 Ta4 P16]'
_cell_volume [1115.6641]
_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 0.0037 0.1430 0.7826 1
Na Na1 4 0.2192 0.0693 0.2863 1
Na Na2 4 0.2822 0.4285 0.7788 1
Na Na3 4 0.2964 0.7667 0.1124 1
Na Na4 4 0.4973 0.9688 0.1123 1
Sr Sr5 4 0.2019 0.2654 0.1088 1
Ta Ta6 4 0.0022 0.3351 0.5001 1
P P7 4 0.2124 0.4035 0.3941 1
P P8 4 0.2875 0.0974 0.8996 1
P P9 4 0.4985 0.1679 0.3257 1
P P10 4 0.4988 0.6931 0.3966 1
] | 1.377 | 0.0 | 0.3762 | 0.0 |
MP | SiO2 | data_[Si16O32]
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 [I4_122]
_cell_length_a [5.8141]
_cell_length_b [5.8141]
_cell_length_c [22.6990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [98]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si16 O32]'
_cell_volume [767.3247]
_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
[
Si Si0 16 0.1267 0.7487 0.4384 1
O O1 8 0.0000 0.0000 0.1853 1
O O2 8 0.0000 0.0000 0.4419 1
O O3 8 0.2264 0.7264 0.2500 1
O O4 8 0.2347 0.7500 0.6250 1
] | 4.527 | 0.175 | 0.6483 | 0.1414 |
MP | Ba2Zn2ClF7 | data_[Ba4Zn4Cl2F14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zn 1.6500 1.3500 0.8800
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.8313]
_cell_length_b [5.8902]
_cell_length_c [9.0590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8101]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2Zn2ClF7]
_chemical_formula_sum '[Ba4 Zn4 Cl2 F14]'
_cell_volume [400.0188]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3038 0.7500 0.0744 1
Ba Ba1 2 0.3325 0.7500 0.5874 1
Zn Zn2 2 0.1727 0.2500 0.2661 1
Zn Zn3 2 0.1824 0.2500 0.8254 1
Cl Cl4 2 0.1179 0.2500 0.5297 1
F F5 4 0.0051 0.5014 0.8283 1
F F6 4 0.3616 0.0021 0.3455 1
F F7 4 0.3705 0.0068 0.8393 1
F F8 2 0.2539 0.2500 0.0663 1
] | 4.354 | 0.003 | 0.6387 | 0.0058 |
MP | C3N4 | data_[C24N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.1350]
_cell_length_b [12.3534]
_cell_length_c [7.1376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [C3N4]
_chemical_formula_sum '[C24 N32]'
_cell_volume [629.1214]
_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
[
C C0 8 0.1687 0.1633 0.7500 1
C C1 8 0.1789 0.4999 0.2500 1
C C2 4 0.0000 0.0055 0.2500 1
C C3 4 0.0000 0.3207 0.7500 1
N N4 8 0.1629 0.0580 0.2500 1
N N5 8 0.1657 0.2708 0.7500 1
N N6 8 0.1711 0.3922 0.2500 1
N N7 4 0.0000 0.1071 0.7500 1
N N8 4 0.0000 0.4402 0.7500 1
] | 1.181 | 0.09 | 0.346 | 0.0857 |
MP | Hf2P2O9 | data_[Hf8P8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.6633]
_cell_length_b [8.7219]
_cell_length_c [11.8942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Hf2P2O9]
_chemical_formula_sum '[Hf8 P8 O36]'
_cell_volume [691.2546]
_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
[
Hf Hf0 8 0.0000 0.2059 0.4384 1
P P1 8 0.0000 0.1059 0.1471 1
O O2 16 0.1759 0.1899 0.0832 1
O O3 8 0.0000 0.0651 0.8753 1
O O4 8 0.0000 0.1412 0.2718 1
O O5 4 0.0000 0.0000 0.5000 1
] | 4.937 | 0.006 | 0.67 | 0.0101 |
MP | Mg3AsN | data_[Mg3As1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2431]
_cell_length_b [4.2431]
_cell_length_c [4.2431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Mg3AsN]
_chemical_formula_sum '[Mg3 As1 N1]'
_cell_volume [76.3919]
_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 3 0.0000 0.0000 0.5000 1
As As1 1 0.5000 0.5000 0.5000 1
N N2 1 0.0000 0.0000 0.0000 1
] | 2.282 | 0.0 | 0.4847 | 0.0 |
MP | CrInO3 | data_[Cr4In4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
In 1.7800 1.5500 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.4501]
_cell_length_b [7.7299]
_cell_length_c [5.2472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CrInO3]
_chemical_formula_sum '[Cr4 In4 O12]'
_cell_volume [221.0579]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.0000 0.0000 0.0000 1
In In1 4 0.0611 0.2500 0.4773 1
O O2 8 0.1978 0.5688 0.6945 1
O O3 4 0.0584 0.7500 0.1279 1
] | 1.452 | 0.051 | 0.387 | 0.0552 |
MP | Na2B2S5 | data_[Na8B8S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.6605]
_cell_length_b [7.6323]
_cell_length_c [8.3516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Na2B2S5]
_chemical_formula_sum '[Na8 B8 S20]'
_cell_volume [807.0005]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1635 0.0034 0.0033 1
B B1 4 0.0140 0.2500 0.2923 1
B B2 4 0.1212 0.2500 0.5945 1
S S3 4 0.0069 0.7500 0.9184 1
S S4 4 0.0160 0.7500 0.3451 1
S S5 4 0.0946 0.7500 0.5656 1
S S6 4 0.1471 0.2500 0.3783 1
S S7 4 0.2263 0.2500 0.7361 1
] | 2.59 | 0.0 | 0.5137 | 0.0 |
MP | Na7Cu7O13 | data_[Na7Cu7O13]
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 [P1]
_cell_length_a [6.7600]
_cell_length_b [6.8065]
_cell_length_c [7.6900]
_cell_angle_alpha [99.2559]
_cell_angle_beta [99.7192]
_cell_angle_gamma [101.2507]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na7Cu7O13]
_chemical_formula_sum '[Na7 Cu7 O13]'
_cell_volume [335.1080]
_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 0.1458 0.6394 0.7264 1
Na Na1 1 0.3010 0.7903 0.4260 1
Na Na2 1 0.4289 0.9290 0.1403 1
Na Na3 1 0.5685 0.0716 0.8543 1
Na Na4 1 0.7135 0.2147 0.5732 1
Na Na5 1 0.8518 0.3363 0.2751 1
Na Na6 1 0.9988 0.5008 0.0009 1
Cu Cu7 1 0.1406 0.1431 0.7132 1
Cu Cu8 1 0.2851 0.2881 0.4294 1
Cu Cu9 1 0.4300 0.4314 0.1454 1
Cu Cu10 1 0.5744 0.5736 0.8568 1
Cu Cu11 1 0.7108 0.7168 0.5696 1
Cu Cu12 1 0.8534 0.8571 0.2850 1
Cu Cu13 1 0.9987 0.9958 0.0001 1
O O14 1 0.0651 0.2987 0.5437 1
O O15 1 0.0790 0.8477 0.1746 1
O O16 1 0.2088 0.4417 0.2619 1
O O17 1 0.2165 0.9895 0.8813 1
O O18 1 0.3545 0.5783 0.9742 1
O O19 1 0.3579 0.1321 0.5960 1
O O20 1 0.4844 0.7206 0.6910 1
O O21 1 0.5061 0.2808 0.3159 1
O O22 1 0.6445 0.8610 0.4009 1
O O23 1 0.6498 0.4237 0.0301 1
O O24 1 0.7767 0.0094 0.1051 1
O O25 1 0.7946 0.5652 0.7395 1
O O26 1 0.9244 0.1501 0.8302 1
] | 0.36 | 0.054 | 0.1643 | 0.0577 |
MP | Si5H42(C7N)2 | data_[Si20H168C56N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [15.7481]
_cell_length_b [13.4918]
_cell_length_c [13.4290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Si5H42(C7N)2]
_chemical_formula_sum '[Si20 H168 C56 N8]'
_cell_volume [2853.2531]
_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
[
Si Si0 8 0.0823 0.2711 0.0431 1
Si Si1 8 0.1368 0.1401 0.2140 1
Si Si2 4 0.0000 0.3011 0.2500 1
H H3 8 0.0038 0.3131 0.8920 1
H H4 8 0.0383 0.4403 0.3683 1
H H5 8 0.0515 0.0122 0.6807 1
H H6 8 0.0531 0.2215 0.5406 1
H H7 8 0.0583 0.3484 0.5041 1
H H8 8 0.0682 0.0954 0.3768 1
H H9 8 0.1017 0.4354 0.2594 1
H H10 8 0.1073 0.1074 0.9609 1
H H11 8 0.1109 0.4508 0.0779 1
H H12 8 0.1241 0.3543 0.3597 1
H H13 8 0.1252 0.0054 0.0817 1
H H14 8 0.1429 0.1928 0.3939 1
H H15 8 0.1517 0.4143 0.9604 1
H H16 8 0.1522 0.2073 0.8930 1
H H17 8 0.1605 0.0393 0.6988 1
H H18 8 0.1791 0.0700 0.3733 1
H H19 8 0.2063 0.1591 0.9978 1
H H20 8 0.2076 0.3829 0.0711 1
H H21 8 0.2083 0.3727 0.7403 1
H H22 8 0.2255 0.3376 0.6155 1
H H23 8 0.2363 0.2483 0.7118 1
C C24 8 0.0165 0.2905 0.5330 1
C C25 8 0.0725 0.3897 0.3179 1
C C26 8 0.1163 0.0124 0.1624 1
C C27 8 0.1298 0.1243 0.3527 1
C C28 8 0.1434 0.1766 0.9682 1
C C29 8 0.1440 0.3908 0.0384 1
C C30 8 0.2481 0.3262 0.6918 1
N N31 8 0.0648 0.2306 0.1677 1
] | 4.065 | 0.042 | 0.6217 | 0.0474 |
MP | Ba3MnO5 | data_[Ba12Mn4O20]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.3327]
_cell_length_b [7.3327]
_cell_length_c [12.1043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ba3MnO5]
_chemical_formula_sum '[Ba12 Mn4 O20]'
_cell_volume [650.8238]
_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 0.1784 0.3216 0.0000 1
Ba Ba1 4 0.0000 0.0000 0.2500 1
Mn Mn2 4 0.0000 0.5000 0.2500 1
O O3 16 0.1306 0.3694 0.3487 1
O O4 4 0.0000 0.0000 0.0000 1
] | 0.818 | 0.039 | 0.2797 | 0.0447 |
MP | BSBr | data_[B12S12Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
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 [14.6395]
_cell_length_b [4.8207]
_cell_length_c [18.7288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.1715]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BSBr]
_chemical_formula_sum '[B12 S12 Br12]'
_cell_volume [1196.2396]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.1728 0.0203 0.7296 1
B B1 4 0.2384 0.0280 0.9010 1
B B2 4 0.3708 0.2497 0.8332 1
S S3 4 0.1374 0.5707 0.3079 1
S S4 4 0.2852 0.1812 0.7318 1
S S5 4 0.3593 0.1869 0.9240 1
Br Br6 4 0.0723 0.5702 0.1252 1
Br Br7 4 0.2124 0.5509 0.4917 1
Br Br8 4 0.4959 0.0771 0.3468 1
] | 3.683 | 0.0 | 0.5976 | 0.0 |
MP | BaFeF5 | data_[Ba16Fe16F80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [15.2411]
_cell_length_b [15.2411]
_cell_length_c [7.7815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [BaFeF5]
_chemical_formula_sum '[Ba16 Fe16 F80]'
_cell_volume [1807.5716]
_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
[
Ba Ba0 8 0.0523 0.2205 0.0066 1
Ba Ba1 8 0.0680 0.7537 0.5084 1
Fe Fe2 8 0.1668 0.3171 0.5071 1
Fe Fe3 4 0.0000 0.5000 0.0133 1
Fe Fe4 2 0.0000 0.0000 0.2633 1
Fe Fe5 2 0.0000 0.0000 0.7594 1
F F6 8 0.0440 0.8807 0.2514 1
F F7 8 0.0468 0.8817 0.7720 1
F F8 8 0.0524 0.3834 0.5142 1
F F9 8 0.0669 0.3906 0.0113 1
F F10 8 0.0988 0.7108 0.8387 1
F F11 8 0.1018 0.7123 0.1788 1
F F12 8 0.1041 0.2469 0.3343 1
F F13 8 0.1053 0.2420 0.6743 1
F F14 8 0.2293 0.2565 0.0040 1
F F15 4 0.0000 0.5000 0.2632 1
F F16 2 0.0000 0.0000 0.0114 1
F F17 2 0.0000 0.0000 0.5115 1
] | 3.311 | 0.012 | 0.5718 | 0.0176 |
MP | Li3AlF6 | data_[Li12Al4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.5219]
_cell_length_b [7.5219]
_cell_length_c [7.5219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li3AlF6]
_chemical_formula_sum '[Li12 Al4 F24]'
_cell_volume [425.5774]
_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 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Al Al2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2402 1
] | 6.506 | 0.181 | 0.7396 | 0.145 |
MP | K19Ti3Sb29O88 | data_[K19Ti3Sb29O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.3046]
_cell_length_b [10.4160]
_cell_length_c [20.2469]
_cell_angle_alpha [90.0319]
_cell_angle_beta [98.0692]
_cell_angle_gamma [90.1310]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K19Ti3Sb29O88]
_chemical_formula_sum '[K19 Ti3 Sb29 O88]'
_cell_volume [2151.6306]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0015 0.0369 0.7473 1
K K1 1 0.0787 0.6066 0.9752 1
K K2 1 0.1331 0.4107 0.4806 1
K K3 1 0.1991 0.7109 0.1474 1
K K4 1 0.2056 0.2821 0.6601 1
K K5 1 0.2925 0.7817 0.8404 1
K K6 1 0.2972 0.2150 0.3503 1
K K7 1 0.3685 0.9069 0.0184 1
K K8 1 0.3948 0.1267 0.5284 1
K K9 1 0.4970 0.5381 0.7508 1
K K10 1 0.5081 0.4628 0.2494 1
K K11 1 0.6060 0.8732 0.4712 1
K K12 1 0.6408 0.1016 0.9824 1
K K13 1 0.7005 0.7861 0.6478 1
K K14 1 0.7149 0.2216 0.1543 1
K K15 1 0.7948 0.7162 0.3382 1
K K16 1 0.8014 0.2982 0.8595 1
K K17 1 0.8666 0.5886 0.5191 1
K K18 1 0.9932 0.9625 0.2518 1
Ti Ti19 1 0.1990 0.8342 0.4231 1
Ti Ti20 1 0.7022 0.6673 0.9238 1
Ti Ti21 1 0.8005 0.1659 0.5770 1
Sb Sb22 1 0.0441 0.9345 0.5665 1
Sb Sb23 1 0.0553 0.0408 0.0710 1
Sb Sb24 1 0.0744 0.3018 0.1906 1
Sb Sb25 1 0.1050 0.6515 0.6693 1
Sb Sb26 1 0.1449 0.5732 0.3089 1
Sb Sb27 1 0.1487 0.4408 0.8146 1
Sb Sb28 1 0.1711 0.2077 0.9227 1
Sb Sb29 1 0.2976 0.3279 0.0741 1
Sb Sb30 1 0.3253 0.7096 0.5739 1
Sb Sb31 1 0.3523 0.9393 0.6848 1
Sb Sb32 1 0.3561 0.0714 0.1909 1
Sb Sb33 1 0.3957 0.1511 0.8302 1
Sb Sb34 1 0.4215 0.7999 0.3080 1
Sb Sb35 1 0.4423 0.5434 0.4304 1
Sb Sb36 1 0.4597 0.4397 0.9320 1
Sb Sb37 1 0.5442 0.5657 0.0665 1
Sb Sb38 1 0.5574 0.4561 0.5696 1
Sb Sb39 1 0.5787 0.2004 0.6929 1
Sb Sb40 1 0.6055 0.8469 0.1705 1
Sb Sb41 1 0.6464 0.9269 0.8098 1
Sb Sb42 1 0.6486 0.0607 0.3151 1
Sb Sb43 1 0.6750 0.2904 0.4260 1
Sb Sb44 1 0.8238 0.7896 0.0749 1
Sb Sb45 1 0.8521 0.5583 0.1830 1
Sb Sb46 1 0.8541 0.4264 0.6912 1
Sb Sb47 1 0.8950 0.3485 0.3299 1
Sb Sb48 1 0.9234 0.7013 0.8074 1
Sb Sb49 1 0.9426 0.9536 0.9312 1
Sb Sb50 1 0.9561 0.0658 0.4336 1
O O51 1 0.0033 0.2316 0.3959 1
O O52 1 0.0038 0.6454 0.2399 1
O O53 1 0.0134 0.8365 0.8686 1
O O54 1 0.0219 0.1035 0.8864 1
O O55 1 0.0225 0.4816 0.3596 1
O O56 1 0.0356 0.7574 0.7387 1
O O57 1 0.0798 0.3702 0.8995 1
O O58 1 0.0808 0.0998 0.5187 1
O O59 1 0.0815 0.6009 0.8455 1
O O60 1 0.1025 0.9216 0.9978 1
O O61 1 0.1063 0.9822 0.3977 1
O O62 1 0.1081 0.7178 0.3699 1
O O63 1 0.1480 0.3849 0.1119 1
O O64 1 0.1661 0.1850 0.0230 1
O O65 1 0.1729 0.9966 0.6426 1
O O66 1 0.1777 0.4289 0.2493 1
O O67 1 0.1864 0.8371 0.5221 1
O O68 1 0.1886 0.5839 0.5887 1
O O69 1 0.2068 0.5208 0.7324 1
O O70 1 0.2242 0.1842 0.2232 1
O O71 1 0.2246 0.9922 0.1204 1
O O72 1 0.2248 0.2549 0.8232 1
O O73 1 0.2755 0.7552 0.6761 1
O O74 1 0.2766 0.4900 0.3784 1
O O75 1 0.2835 0.6733 0.2724 1
O O76 1 0.2945 0.0199 0.7676 1
O O77 1 0.3103 0.0850 0.9114 1
O O78 1 0.3107 0.3416 0.9770 1
O O79 1 0.3180 0.9299 0.2509 1
O O80 1 0.3285 0.4971 0.8567 1
O O81 1 0.3415 0.6858 0.4774 1
O O82 1 0.3435 0.8736 0.3858 1
O O83 1 0.3902 0.4858 0.1050 1
O O84 1 0.3990 0.4194 0.5026 1
O O85 1 0.4110 0.2120 0.1274 1
O O86 1 0.4192 0.1013 0.6555 1
O O87 1 0.4199 0.6010 0.9813 1
O O88 1 0.4227 0.8702 0.5995 1
O O89 1 0.4668 0.2574 0.7618 1
O O90 1 0.4749 0.6044 0.6131 1
O O91 1 0.4751 0.9760 0.1410 1
O O92 1 0.4887 0.3357 0.6318 1
O O93 1 0.4948 0.1457 0.2601 1
O O94 1 0.4954 0.7296 0.1049 1
O O95 1 0.5000 0.2701 0.8968 1
O O96 1 0.5042 0.8532 0.7409 1
O O97 1 0.5119 0.6648 0.3691 1
O O98 1 0.5240 0.0201 0.8604 1
O O99 1 0.5248 0.3952 0.3870 1
O O100 1 0.5329 0.7424 0.2392 1
O O101 1 0.5711 0.3989 0.0191 1
O O102 1 0.5779 0.1296 0.4005 1
O O103 1 0.5808 0.8993 0.3447 1
O O104 1 0.6007 0.5800 0.4976 1
O O105 1 0.6092 0.5186 0.8964 1
O O106 1 0.6098 0.7826 0.8710 1
O O107 1 0.6567 0.1268 0.6150 1
O O108 1 0.6583 0.3137 0.5227 1
O O109 1 0.6697 0.5039 0.1432 1
O O110 1 0.6793 0.0701 0.7498 1
O O111 1 0.6843 0.6643 0.0221 1
O O112 1 0.6884 0.9156 0.0893 1
O O113 1 0.7055 0.9802 0.2326 1
O O114 1 0.7177 0.3259 0.7293 1
O O115 1 0.7229 0.5093 0.6217 1
O O116 1 0.7246 0.2445 0.3237 1
O O117 1 0.7746 0.7438 0.1772 1
O O118 1 0.7775 0.0085 0.8797 1
O O119 1 0.7844 0.8271 0.7724 1
O O120 1 0.7947 0.4784 0.2665 1
O O121 1 0.8110 0.4161 0.4109 1
O O122 1 0.8138 0.1629 0.4782 1
O O123 1 0.8213 0.5716 0.7501 1
O O124 1 0.8275 0.0030 0.3576 1
O O125 1 0.8436 0.8107 0.9782 1
O O126 1 0.8438 0.6288 0.8845 1
O O127 1 0.8916 0.2823 0.6302 1
O O128 1 0.8939 0.0181 0.6024 1
O O129 1 0.9014 0.0769 0.0032 1
O O130 1 0.9164 0.3969 0.1529 1
O O131 1 0.9196 0.9005 0.4815 1
O O132 1 0.9225 0.6321 0.1003 1
O O133 1 0.9683 0.2427 0.2616 1
O O134 1 0.9752 0.8934 0.1141 1
O O135 1 0.9771 0.5183 0.6408 1
O O136 1 0.9907 0.1571 0.1352 1
O O137 1 0.9961 0.7686 0.6040 1
O O138 1 0.9964 0.3537 0.7597 1
] | 1.547 | 0.018 | 0.4 | 0.0243 |
MP | AlPO4 | data_[Al2P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.3360]
_cell_length_b [5.3360]
_cell_length_c [8.7148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [AlPO4]
_chemical_formula_sum '[Al2 P2 O8]'
_cell_volume [214.8907]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.3333 0.6667 0.0621 1
P P1 2 0.3333 0.6667 0.4370 1
O O2 6 0.0213 0.5107 0.4954 1
O O3 2 0.3333 0.6667 0.2615 1
] | 5.323 | 0.019 | 0.6888 | 0.0254 |
MP | Mn3CrO8 | data_[Mn6Cr2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.7681]
_cell_length_b [5.7681]
_cell_length_c [8.8997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Mn3CrO8]
_chemical_formula_sum '[Mn6 Cr2 O16]'
_cell_volume [256.4295]
_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
[
Mn Mn0 6 0.1679 0.3358 0.2109 1
Cr Cr1 2 0.3333 0.6667 0.4905 1
O O2 6 0.0415 0.5207 0.3384 1
O O3 6 0.1682 0.3365 0.6007 1
O O4 2 0.0000 0.0000 0.3172 1
O O5 2 0.3333 0.6667 0.1003 1
] | 0.574 | 0.056 | 0.2243 | 0.0594 |
MP | KRbCuH12(SeO7)2 | data_[K2Rb2Cu2H24Se4O28]
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
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.4589]
_cell_length_b [12.5231]
_cell_length_c [9.2706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4407]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [KRbCuH12(SeO7)2]
_chemical_formula_sum '[K2 Rb2 Cu2 H24 Se4 O28]'
_cell_volume [729.3145]
_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 0.3483 0.6550 0.3873 1
Rb Rb1 2 0.3498 0.8407 0.8877 1
Cu Cu2 2 0.0001 0.9998 0.2507 1
H H3 2 0.0096 0.8164 0.1139 1
H H4 2 0.0098 0.6833 0.6122 1
H H5 2 0.0676 0.0951 0.5141 1
H H6 2 0.0683 0.4043 0.0133 1
H H7 2 0.1122 0.6307 0.0047 1
H H8 2 0.1131 0.8672 0.5027 1
H H9 2 0.3126 0.0526 0.1452 1
H H10 2 0.3137 0.4478 0.6449 1
H H11 2 0.3149 0.3656 0.7763 1
H H12 2 0.3155 0.1339 0.2781 1
H H13 2 0.3240 0.5919 0.9595 1
H H14 2 0.3248 0.9061 0.4580 1
Se Se15 2 0.2605 0.1405 0.8345 1
Se Se16 2 0.2620 0.3591 0.3384 1
O O17 2 0.0204 0.1816 0.8548 1
O O18 2 0.0235 0.3176 0.3605 1
O O19 2 0.0344 0.8912 0.0845 1
O O20 2 0.0365 0.6086 0.5832 1
O O21 2 0.1803 0.6220 0.9202 1
O O22 2 0.1827 0.8744 0.4187 1
O O23 2 0.2354 0.4278 0.1805 1
O O24 2 0.2371 0.0698 0.6786 1
O O25 2 0.2817 0.0580 0.2460 1
O O26 2 0.2818 0.4418 0.7455 1
O O27 2 0.3809 0.0640 0.9784 1
O O28 2 0.3814 0.4394 0.4783 1
O O29 2 0.4171 0.2466 0.8280 1
O O30 2 0.4189 0.2523 0.3365 1
] | 0.529 | 0.008 | 0.2128 | 0.0128 |
MP | Nd2ZrSe5 | data_[Nd8Zr4Se20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1819]
_cell_length_b [8.3974]
_cell_length_c [7.7563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd2ZrSe5]
_chemical_formula_sum '[Nd8 Zr4 Se20]'
_cell_volume [793.4364]
_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
[
Nd Nd0 8 0.1764 0.5028 0.5402 1
Zr Zr1 4 0.0088 0.2500 0.0782 1
Se Se2 8 0.0839 0.5375 0.1695 1
Se Se3 4 0.0042 0.2500 0.4467 1
Se Se4 4 0.1857 0.2500 0.8439 1
Se Se5 4 0.2084 0.7500 0.8247 1
] | 0.739 | 0.0 | 0.2629 | 0.0 |
MP | Li3Ti2(FeO4)2 | data_[Li3Ti2Fe2O8]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9392]
_cell_length_b [5.9887]
_cell_length_c [6.0291]
_cell_angle_alpha [60.4868]
_cell_angle_beta [89.6855]
_cell_angle_gamma [60.3281]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Ti2(FeO4)2]
_chemical_formula_sum '[Li3 Ti2 Fe2 O8]'
_cell_volume [153.8789]
_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 0.5000 0.0000 0.5000 1
Li Li1 1 0.5000 0.5000 0.0000 1
Li Li2 1 0.5000 0.5000 0.5000 1
Ti Ti3 1 0.0000 0.0000 0.0000 1
Ti Ti4 1 0.5000 0.0000 0.0000 1
Fe Fe5 1 0.0000 0.5000 0.0000 1
Fe Fe6 1 0.0000 0.5000 0.5000 1
O O7 2 0.2253 0.5348 0.2195 1
O O8 2 0.2467 0.0089 0.2210 1
O O9 2 0.2571 0.9941 0.7858 1
O O10 2 0.2590 0.4553 0.7780 1
] | 1.038 | 0.072 | 0.3217 | 0.0722 |
MP | Cs2Mo2O11 | data_[Cs4Mo4O22]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.9273]
_cell_length_b [8.9174]
_cell_length_c [9.0883]
_cell_angle_alpha [64.9504]
_cell_angle_beta [68.1513]
_cell_angle_gamma [81.3330]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs2Mo2O11]
_chemical_formula_sum '[Cs4 Mo4 O22]'
_cell_volume [540.2065]
_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 0.2738 0.5777 0.1544 1
Cs Cs1 2 0.3174 0.1353 0.7269 1
Mo Mo2 2 0.1633 0.0805 0.2629 1
Mo Mo3 2 0.2105 0.6245 0.6862 1
O O4 2 0.0361 0.2830 0.2539 1
O O5 2 0.0446 0.0656 0.1140 1
O O6 2 0.1261 0.9067 0.1965 1
O O7 2 0.1465 0.5809 0.5157 1
O O8 2 0.1558 0.0389 0.5045 1
O O9 2 0.1717 0.4323 0.8562 1
O O10 2 0.2454 0.9035 0.4515 1
O O11 2 0.2912 0.7620 0.7734 1
O O12 2 0.3439 0.5680 0.4842 1
O O13 2 0.3769 0.1614 0.1214 1
O O14 2 0.4456 0.6862 0.6777 1
] | 2.414 | 0.363 | 0.4975 | 0.2384 |
MP | Li2V3CoO8 | data_[Li4V6Co2O16]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.1545]
_cell_length_b [4.0024]
_cell_length_c [6.5278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li2V3CoO8]
_chemical_formula_sum '[Li4 V6 Co2 O16]'
_cell_volume [304.0184]
_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 0.0602 0.0000 0.3628 1
Li Li1 2 0.4398 0.5000 0.6541 1
V V2 2 0.1079 0.5000 0.7024 1
V V3 2 0.2089 0.5000 0.2881 1
V V4 2 0.3887 0.0000 0.2778 1
Co Co5 2 0.2895 0.0000 0.6986 1
O O6 2 0.0598 0.5000 0.3597 1
O O7 2 0.1116 0.0000 0.6839 1
O O8 2 0.1553 0.5000 0.0114 1
O O9 2 0.2337 0.0000 0.3383 1
O O10 2 0.2586 0.5000 0.6368 1
O O11 2 0.3552 0.0000 0.0098 1
O O12 2 0.3789 0.5000 0.3291 1
O O13 2 0.4520 0.0000 0.6472 1
] | 0.871 | 0.221 | 0.2904 | 0.1678 |
MP | ScI3 | data_[Sc2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [11.8701]
_cell_length_b [11.8701]
_cell_length_c [3.8153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ScI3]
_chemical_formula_sum '[Sc2 I6]'
_cell_volume [465.5527]
_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
[
Sc Sc0 2 0.3333 0.6667 0.7500 1
I I1 6 0.2254 0.4509 0.2500 1
] | 1.694 | 0.0 | 0.4191 | 0.0 |
MP | BaAl2(SiO4)2 | data_[Ba1Al2Si2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.4187]
_cell_length_b [5.4187]
_cell_length_c [7.9187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [BaAl2(SiO4)2]
_chemical_formula_sum '[Ba1 Al2 Si2 O8]'
_cell_volume [201.3615]
_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
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Al Al1 2 0.3333 0.6667 0.7030 1
Si Si2 2 0.3333 0.6667 0.2834 1
O O3 6 0.0093 0.5047 0.2048 1
O O4 2 0.3333 0.6667 0.4861 1
] | 4.323 | 0.02 | 0.6369 | 0.0264 |
MP | SrMoO4 | data_[Sr4Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.4888]
_cell_length_b [5.4888]
_cell_length_c [12.2217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [SrMoO4]
_chemical_formula_sum '[Sr4 Mo4 O16]'
_cell_volume [368.2021]
_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
[
Sr Sr0 4 0.0000 0.0000 0.5000 1
Mo Mo1 4 0.0000 0.0000 0.0000 1
O O2 16 0.1350 0.2624 0.3320 1
] | 3.845 | 0.0 | 0.6081 | 0.0 |
MP | NbV3O10 | data_[Nb1V3O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [6.7164]
_cell_length_b [6.7164]
_cell_length_c [4.5115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [NbV3O10]
_chemical_formula_sum '[Nb1 V3 O10]'
_cell_volume [203.5125]
_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
[
Nb Nb0 1 0.5000 0.5000 0.5000 1
V V1 2 0.0000 0.5000 0.3660 1
V V2 1 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.2177 0.2876 1
O O4 4 0.2720 0.5000 0.2615 1
O O5 2 0.0000 0.5000 0.7254 1
] | 1.516 | 0.082 | 0.3958 | 0.0798 |
MP | DyBi2BrO4 | data_[Dy1Bi2Br1O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Bi 2.0200 1.6000 1.0350
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9150]
_cell_length_b [3.9150]
_cell_length_c [9.3162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [DyBi2BrO4]
_chemical_formula_sum '[Dy1 Bi2 Br1 O4]'
_cell_volume [142.7946]
_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
[
Dy Dy0 1 0.0000 0.0000 0.0000 1
Bi Bi1 2 0.5000 0.5000 0.2689 1
Br Br2 1 0.0000 0.0000 0.5000 1
O O3 4 0.0000 0.5000 0.1485 1
] | 1.329 | 0.0 | 0.3691 | 0.0 |
MP | Na3B5(HO5)2 | data_[Na12B20H8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [11.3390]
_cell_length_b [6.0985]
_cell_length_c [11.2299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Na3B5(HO5)2]
_chemical_formula_sum '[Na12 B20 H8 O40]'
_cell_volume [776.5630]
_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 0.0659 0.4749 0.2561 1
Na Na1 4 0.1387 0.0814 0.7501 1
Na Na2 4 0.2438 0.3485 0.5053 1
B B3 4 0.0399 0.6727 0.4971 1
B B4 4 0.0420 0.7229 0.0085 1
B B5 4 0.0884 0.0638 0.1274 1
B B6 4 0.1047 0.9613 0.3487 1
B B7 4 0.2472 0.8627 0.5128 1
H H8 4 0.1802 0.5850 0.6777 1
H H9 4 0.1840 0.5870 0.8205 1
O O10 4 0.0080 0.8806 0.0892 1
O O11 4 0.0325 0.7872 0.3785 1
O O12 4 0.0409 0.4297 0.4712 1
O O13 4 0.0621 0.2760 0.0699 1
O O14 4 0.0674 0.0981 0.2581 1
O O15 4 0.1522 0.7223 0.5564 1
O O16 4 0.1554 0.7158 0.9644 1
O O17 4 0.2004 0.4930 0.7504 1
O O18 4 0.2089 0.0010 0.4076 1
O O19 4 0.2118 0.0033 0.1083 1
] | 4.658 | 0.005 | 0.6554 | 0.0088 |
MP | NdNb3O9 | data_[Nd4Nb12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4244]
_cell_length_b [7.7195]
_cell_length_c [16.6662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0132]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdNb3O9]
_chemical_formula_sum '[Nd4 Nb12 O36]'
_cell_volume [697.4454]
_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
[
Nd Nd0 4 0.4656 0.7500 0.5321 1
Nb Nb1 4 0.0208 0.0011 0.4003 1
Nb Nb2 4 0.0278 0.5167 0.4007 1
Nb Nb3 4 0.4918 0.5290 0.7513 1
O O4 4 0.0638 0.7491 0.0944 1
O O5 4 0.1491 0.7489 0.9199 1
O O6 4 0.1797 0.0533 0.6894 1
O O7 4 0.1829 0.0484 0.1885 1
O O8 4 0.2383 0.0360 0.0167 1
O O9 4 0.2389 0.0374 0.5167 1
O O10 4 0.3459 0.0624 0.8568 1
O O11 4 0.3495 0.0549 0.3566 1
O O12 4 0.4039 0.7446 0.2591 1
] | 2.82 | 0.009 | 0.5336 | 0.014 |
MP | SiSbPt | data_[Si8Sb8Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.4019]
_cell_length_b [6.4181]
_cell_length_c [11.6130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [SiSbPt]
_chemical_formula_sum '[Si8 Sb8 Pt8]'
_cell_volume [477.1571]
_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
[
Si Si0 8 0.1460 0.7343 0.0740 1
Sb Sb1 8 0.1167 0.0063 0.8273 1
Pt Pt2 8 0.0117 0.1185 0.6065 1
] | 0.209 | 0.0 | 0.1117 | 0.0 |
MP | TcCl3 | data_[Tc18Cl54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.4797]
_cell_length_b [10.4797]
_cell_length_c [20.8319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TcCl3]
_chemical_formula_sum '[Tc18 Cl54]'
_cell_volume [1981.3508]
_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
[
Tc Tc0 18 0.0776 0.1552 0.7751 1
Cl Cl1 18 0.0286 0.5143 0.8904 1
Cl Cl2 18 0.1019 0.8981 0.6692 1
Cl Cl3 18 0.1065 0.2130 0.8868 1
] | 0.664 | 0.0 | 0.246 | 0.0 |
MP | Li2V3TeO8 | data_[Li8V12Te4O32]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.0682]
_cell_length_b [10.4209]
_cell_length_c [9.9567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li2V3TeO8]
_chemical_formula_sum '[Li8 V12 Te4 O32]'
_cell_volume [629.6275]
_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 0.0007 0.3324 0.4044 1
Li Li1 4 0.4993 0.5000 0.4902 1
V V2 4 0.2431 0.4145 0.7168 1
V V3 4 0.2593 0.0834 0.2184 1
V V4 4 0.4997 0.3307 0.2120 1
Te Te5 4 0.4982 0.1701 0.4920 1
O O6 4 0.0003 0.0031 0.3068 1
O O7 4 0.0064 0.1612 0.0954 1
O O8 4 0.2289 0.2620 0.8386 1
O O9 4 0.2337 0.0838 0.5960 1
O O10 4 0.2623 0.4227 0.0980 1
O O11 4 0.2792 0.2448 0.3424 1
O O12 4 0.4903 0.0140 0.3337 1
O O13 4 0.4981 0.1638 0.1090 1
] | 0.015 | 0.06 | 0.0146 | 0.0626 |
MP | MoP2H18(C3Cl)2 | data_[Mo8P16H144C48Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [13.0656]
_cell_length_b [13.0656]
_cell_length_c [21.1806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [MoP2H18(C3Cl)2]
_chemical_formula_sum '[Mo8 P16 H144 C48 Cl16]'
_cell_volume [3615.7624]
_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
[
Mo Mo0 8 0.1781 0.7472 0.9862 1
P P1 8 0.0625 0.7199 0.0803 1
P P2 8 0.1239 0.2108 0.1748 1
H H3 8 0.0009 0.6610 0.7092 1
H H4 8 0.0027 0.5630 0.0292 1
H H5 8 0.0330 0.1788 0.8183 1
H H6 8 0.0362 0.1254 0.5982 1
H H7 8 0.0371 0.4224 0.3478 1
H H8 8 0.0422 0.0423 0.1899 1
H H9 8 0.0462 0.7868 0.7248 1
H H10 8 0.0519 0.7365 0.6465 1
H H11 8 0.0526 0.4228 0.6061 1
H H12 8 0.0777 0.1256 0.7462 1
H H13 8 0.0785 0.6793 0.1931 1
H H14 8 0.0860 0.1314 0.0717 1
H H15 8 0.0905 0.2029 0.5382 1
H H16 8 0.0928 0.2679 0.0671 1
H H17 8 0.1089 0.2365 0.6199 1
H H18 8 0.1170 0.8081 0.1762 1
H H19 8 0.1948 0.2076 0.9275 1
H H20 8 0.1993 0.7041 0.1569 1
C C21 8 0.0064 0.7388 0.6901 1
C C22 8 0.0175 0.5862 0.0780 1
C C23 8 0.0552 0.2043 0.5851 1
C C24 8 0.0778 0.1159 0.7977 1
C C25 8 0.1193 0.7287 0.1596 1
C C26 8 0.1277 0.1994 0.0883 1
Cl Cl27 8 0.0405 0.7458 0.9114 1
Cl Cl28 8 0.1563 0.6887 0.4637 1
] | 1.296 | 0.107 | 0.3641 | 0.0978 |
MP | Cs2GaFeS4 | data_[Cs4Ga2Fe2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.5739]
_cell_length_b [12.4545]
_cell_length_c [5.7834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9782]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Cs2GaFeS4]
_chemical_formula_sum '[Cs4 Ga2 Fe2 S8]'
_cell_volume [505.8971]
_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 0.0000 0.1451 0.0000 1
Cs Cs1 2 0.0000 0.8548 0.5000 1
Ga Ga2 2 0.0000 0.5030 0.0000 1
Fe Fe3 2 0.0000 0.4970 0.5000 1
S S4 4 0.1815 0.3999 0.8430 1
S S5 4 0.1819 0.6001 0.3454 1
] | 0.37 | 0.033 | 0.1675 | 0.0392 |
MP | CoCl6 | data_[Co2Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [10.0601]
_cell_length_b [12.8506]
_cell_length_c [43.4117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CoCl6]
_chemical_formula_sum '[Co2 Cl12]'
_cell_volume [5612.1952]
_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 0.0000 0.0000 0.0000 1
Cl Cl1 8 0.1516 0.1160 0.0000 1
Cl Cl2 4 0.0000 0.0000 0.2500 1
] | 0.262 | 0.141 | 0.1315 | 0.1204 |
MP | Li3VP2HO8 | data_[Li3V1P2H1O8]
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
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 [P-1]
_cell_length_a [5.1028]
_cell_length_b [5.1065]
_cell_length_c [6.2588]
_cell_angle_alpha [90.4956]
_cell_angle_beta [90.5542]
_cell_angle_gamma [114.0452]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3VP2HO8]
_chemical_formula_sum '[Li3 V1 P2 H1 O8]'
_cell_volume [148.9151]
_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 0.3800 0.7553 0.2398 1
Li Li1 1 0.0000 0.0000 0.5000 1
V V2 1 0.0000 0.0000 0.0000 1
P P3 2 0.3578 0.6373 0.7522 1
H H4 1 0.0000 0.5000 0.5000 1
O O5 2 0.2233 0.7028 0.5399 1
O O6 2 0.2466 0.7497 0.9436 1
O O7 2 0.2613 0.3061 0.7605 1
O O8 2 0.3116 0.2061 0.2612 1
] | 3.223 | 0.041 | 0.5653 | 0.0465 |
MP | Zn2TeBr2O3 | data_[Zn16Te8Br16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccn]
_cell_length_a [10.7496]
_cell_length_b [16.4859]
_cell_length_c [7.8307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [56]
_chemical_formula_structural [Zn2TeBr2O3]
_chemical_formula_sum '[Zn16 Te8 Br16 O24]'
_cell_volume [1387.7348]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0104 0.6068 0.6576 1
Zn Zn1 8 0.2354 0.5220 0.8998 1
Te Te2 8 0.0306 0.5926 0.2115 1
Br Br3 8 0.0844 0.7099 0.8428 1
Br Br4 8 0.2055 0.1256 0.9362 1
O O5 8 0.0585 0.5095 0.8021 1
O O6 8 0.0924 0.5789 0.4382 1
O O7 8 0.1881 0.5516 0.1438 1
] | 3.309 | 0.0 | 0.5716 | 0.0 |
MP | Ba4Sr2Nd2Co4O15 | data_[Ba16Sr8Nd8Co16O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Nd 1.1400 1.8500 1.2765
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.8086]
_cell_length_b [20.4496]
_cell_length_c [6.9317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ba4Sr2Nd2Co4O15]
_chemical_formula_sum '[Ba16 Sr8 Nd8 Co16 O60]'
_cell_volume [1673.8113]
_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 0.2428 0.4140 0.1705 1
Ba Ba1 4 0.2597 0.0857 0.6652 1
Ba Ba2 4 0.4984 0.1660 0.9907 1
Ba Ba3 4 0.4991 0.3261 0.6701 1
Sr Sr4 4 0.0001 0.0001 0.9873 1
Sr Sr5 4 0.2881 0.2381 0.3300 1
Nd Nd6 4 0.0003 0.4760 0.8337 1
Nd Nd7 4 0.2144 0.2629 0.8305 1
Co Co8 4 0.0010 0.1748 0.6612 1
Co Co9 4 0.2394 0.4127 0.6639 1
Co Co10 4 0.2610 0.0891 0.1585 1
Co Co11 4 0.4993 0.1668 0.5351 1
O O12 4 0.0048 0.2474 0.8354 1
O O13 4 0.1219 0.2936 0.1569 1
O O14 4 0.1282 0.3779 0.8372 1
O O15 4 0.1317 0.1968 0.5346 1
O O16 4 0.1355 0.4699 0.5355 1
O O17 4 0.1396 0.0441 0.2487 1
O O18 4 0.2282 0.1633 0.0192 1
O O19 4 0.2691 0.3356 0.5405 1
O O20 4 0.3628 0.4581 0.7461 1
O O21 4 0.3644 0.0311 0.0313 1
O O22 4 0.3663 0.3055 0.0174 1
O O23 4 0.3754 0.2072 0.6740 1
O O24 4 0.3768 0.1212 0.3343 1
O O25 4 0.4930 0.4093 0.2488 1
O O26 4 0.4986 0.0823 0.6692 1
] | 1.389 | 0.0 | 0.378 | 0.0 |
MP | MnNb2O6 | data_[Mn4Nb8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [14.6510]
_cell_length_b [5.8968]
_cell_length_c [5.1483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [MnNb2O6]
_chemical_formula_sum '[Mn4 Nb8 O24]'
_cell_volume [444.7789]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.3236 0.2500 1
Nb Nb1 8 0.1622 0.1814 0.7410 1
O O2 8 0.0812 0.3820 0.5956 1
O O3 8 0.0990 0.1001 0.0609 1
O O4 8 0.2446 0.1289 0.4124 1
] | 1.924 | 0.0 | 0.4466 | 0.0 |
MP | TiFe(PO4)2 | data_[Ti2Fe2P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.9889]
_cell_length_b [6.0300]
_cell_length_c [9.9989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4084]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiFe(PO4)2]
_chemical_formula_sum '[Ti2 Fe2 P4 O16]'
_cell_volume [300.7919]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.4671 0.2500 0.7765 1
Fe Fe1 2 0.0290 0.2500 0.2713 1
P P2 2 0.1125 0.7500 0.3971 1
P P3 2 0.4438 0.7500 0.9026 1
O O4 4 0.2675 0.5550 0.3263 1
O O5 4 0.3059 0.5461 0.8312 1
O O6 2 0.1379 0.7500 0.5468 1
O O7 2 0.1857 0.2500 0.6475 1
O O8 2 0.2545 0.2500 0.1074 1
O O9 2 0.3603 0.7500 0.0530 1
] | 1.807 | 0.027 | 0.433 | 0.0335 |
MP | FeSiO3 | data_[Fe18Si18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7538]
_cell_length_b [7.5556]
_cell_length_c [20.8964]
_cell_angle_alpha [84.2648]
_cell_angle_beta [81.2059]
_cell_angle_gamma [84.6040]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [FeSiO3]
_chemical_formula_sum '[Fe18 Si18 O54]'
_cell_volume [1045.1465]
_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
[
Fe Fe0 2 0.0289 0.3490 0.8051 1
Fe Fe1 2 0.0485 0.9627 0.4192 1
Fe Fe2 2 0.1131 0.6448 0.0332 1
Fe Fe3 2 0.1483 0.3248 0.6497 1
Fe Fe4 2 0.1905 0.9425 0.2603 1
Fe Fe5 2 0.2153 0.3050 0.4885 1
Fe Fe6 2 0.2176 0.6078 0.8823 1
Fe Fe7 2 0.3020 0.9101 0.1095 1
Fe Fe8 2 0.3827 0.2077 0.3395 1
Si Si9 2 0.1037 0.7184 0.6928 1
Si Si10 2 0.1771 0.0064 0.9106 1
Si Si11 2 0.2302 0.6894 0.5507 1
Si Si12 2 0.2581 0.2955 0.1344 1
Si Si13 2 0.2958 0.9826 0.7615 1
Si Si14 2 0.3339 0.5964 0.3530 1
Si Si15 2 0.3726 0.2705 0.9839 1
Si Si16 2 0.4554 0.5658 0.2047 1
Si Si17 2 0.4913 0.1507 0.5693 1
O O18 2 0.0092 0.8441 0.1007 1
O O19 2 0.0477 0.8204 0.5226 1
O O20 2 0.0496 0.5152 0.7153 1
O O21 2 0.0777 0.4517 0.1253 1
O O22 2 0.0842 0.1411 0.3260 1
O O23 2 0.1239 0.8066 0.9411 1
O O24 2 0.1302 0.1418 0.7396 1
O O25 2 0.1460 0.7502 0.3512 1
O O26 2 0.1752 0.4843 0.5546 1
O O27 2 0.1995 0.4308 0.9702 1
O O28 2 0.2035 0.1034 0.1721 1
O O29 2 0.2132 0.7891 0.7499 1
O O30 2 0.2523 0.1212 0.5743 1
O O31 2 0.2723 0.7267 0.6246 1
O O32 2 0.2800 0.7274 0.1954 1
O O33 2 0.2834 0.4137 0.3969 1
O O34 2 0.3139 0.4019 0.8246 1
O O35 2 0.3151 0.9789 0.8392 1
O O36 2 0.3199 0.0836 0.9573 1
O O37 2 0.3493 0.0203 0.4223 1
O O38 2 0.3716 0.2327 0.0632 1
O O39 2 0.3981 0.7061 0.0511 1
O O40 2 0.4254 0.3839 0.1695 1
O O41 2 0.4314 0.5112 0.2842 1
O O42 2 0.4425 0.7332 0.5021 1
O O43 2 0.4780 0.0154 0.2786 1
O O44 2 0.4838 0.2994 0.6247 1
] | 2.719 | 0.023 | 0.5251 | 0.0295 |
MP | LiHS | data_[Li4H4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [6.1653]
_cell_length_b [3.9430]
_cell_length_c [7.8563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [LiHS]
_chemical_formula_sum '[Li4 H4 S4]'
_cell_volume [190.9859]
_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 0.2500 0.4993 0.7514 1
H H1 2 0.0000 0.0135 0.0662 1
H H2 2 0.5000 0.1246 0.0004 1
S S3 2 0.0000 0.0023 0.2377 1
S S4 2 0.5000 0.4666 0.0002 1
] | 3.814 | 0.0 | 0.6061 | 0.0 |
MP | TmTiClO3 | data_[Tm4Ti4Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ti 1.5400 1.4000 0.8517
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8377]
_cell_length_b [3.8880]
_cell_length_c [9.7477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8925]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TmTiClO3]
_chemical_formula_sum '[Tm4 Ti4 Cl4 O12]'
_cell_volume [356.7511]
_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
[
Tm Tm0 4 0.2233 0.5000 0.2046 1
Ti Ti1 4 0.1176 0.0000 0.4268 1
Cl Cl2 4 0.1159 0.5000 0.9073 1
O O3 4 0.0786 0.0000 0.6269 1
O O4 4 0.1521 0.0000 0.2473 1
O O5 4 0.1676 0.5000 0.4320 1
] | 3.067 | 0.0 | 0.5535 | 0.0 |
MP | NaVO3 | data_[Na8V8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [9.3154]
_cell_length_b [10.9017]
_cell_length_c [6.2287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [NaVO3]
_chemical_formula_sum '[Na8 V8 O24]'
_cell_volume [632.5452]
_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 0.2072 0.5000 0.2500 1
V V1 8 0.0845 0.2199 0.5000 1
O O2 8 0.0000 0.1689 0.2500 1
O O3 8 0.1065 0.3730 0.5000 1
O O4 8 0.2461 0.1539 0.5000 1
] | 3.202 | 0.043 | 0.5638 | 0.0483 |
MP | CeAsO3 | data_[Ce8As8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1574]
_cell_length_b [7.8351]
_cell_length_c [8.3522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CeAsO3]
_chemical_formula_sum '[Ce8 As8 O24]'
_cell_volume [582.7221]
_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
[
Ce Ce0 4 0.0129 0.6878 0.3428 1
Ce Ce1 4 0.4022 0.6650 0.7725 1
As As2 4 0.2048 0.0177 0.5505 1
As As3 4 0.3129 0.0926 0.9376 1
O O4 4 0.1098 0.1080 0.9092 1
O O5 4 0.1312 0.6768 0.1181 1
O O6 4 0.1558 0.5330 0.8326 1
O O7 4 0.3153 0.6374 0.4564 1
O O8 4 0.3778 0.1359 0.1503 1
O O9 4 0.3972 0.5389 0.0941 1
] | 0.286 | 0.08 | 0.1399 | 0.0783 |
MP | Tb2Pt2O7 | data_[Tb16Pt16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.3154]
_cell_length_b [10.3154]
_cell_length_c [10.3154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Tb2Pt2O7]
_chemical_formula_sum '[Tb16 Pt16 O56]'
_cell_volume [1097.6255]
_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
[
Tb Tb0 16 0.1250 0.1250 0.1250 1
Pt Pt1 16 0.1250 0.1250 0.6250 1
O O2 48 0.0000 0.0000 0.2846 1
O O3 8 0.0000 0.0000 0.0000 1
] | 1.358 | 0.0 | 0.3734 | 0.0 |
MP | Ba2Sb3 | data_[Ba16Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0367]
_cell_length_b [13.6938]
_cell_length_c [16.0229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1514]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2Sb3]
_chemical_formula_sum '[Ba16 Sb24]'
_cell_volume [1543.9528]
_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
[
Ba Ba0 4 0.0216 0.7278 0.2395 1
Ba Ba1 4 0.2460 0.1228 0.0059 1
Ba Ba2 4 0.2530 0.6261 0.9929 1
Ba Ba3 4 0.4755 0.0232 0.2461 1
Sb Sb4 4 0.0015 0.5196 0.6694 1
Sb Sb5 4 0.1007 0.0487 0.6558 1
Sb Sb6 4 0.2440 0.6168 0.4191 1
Sb Sb7 4 0.2572 0.1328 0.4297 1
Sb Sb8 4 0.4109 0.2068 0.6626 1
Sb Sb9 4 0.4945 0.7308 0.6606 1
] | 0.325 | 0.0 | 0.1531 | 0.0 |
MP | Li4Ni3Sn3(SbO8)2 | data_[Li8Ni6Sn6Sb4O32]
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
Sn 1.9600 1.4500 0.8300
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5775]
_cell_length_b [6.1570]
_cell_length_c [9.8148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ni3Sn3(SbO8)2]
_chemical_formula_sum '[Li8 Ni6 Sn6 Sb4 O32]'
_cell_volume [639.1950]
_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 0.0113 0.0000 0.4979 1
Li Li1 2 0.0180 0.0000 0.9796 1
Li Li2 2 0.1687 0.5000 0.4126 1
Li Li3 2 0.3322 0.0000 0.8953 1
Ni Ni4 4 0.0834 0.2573 0.7124 1
Ni Ni5 2 0.1708 0.0000 0.2146 1
Sn Sn6 4 0.4141 0.2463 0.2135 1
Sn Sn7 2 0.3286 0.5000 0.7130 1
Sb Sb8 2 0.1560 0.5000 0.9783 1
Sb Sb9 2 0.3274 0.0000 0.4935 1
O O10 4 0.0817 0.2521 0.0946 1
O O11 4 0.2402 0.2788 0.8546 1
O O12 4 0.2607 0.2211 0.3470 1
O O13 4 0.4147 0.2476 0.5884 1
O O14 2 0.0013 0.0000 0.3087 1
O O15 2 0.0141 0.5000 0.8479 1
O O16 2 0.1666 0.5000 0.6081 1
O O17 2 0.1688 0.0000 0.5937 1
O O18 2 0.3310 0.5000 0.0950 1
O O19 2 0.3337 0.0000 0.1025 1
O O20 2 0.4828 0.0000 0.3479 1
O O21 2 0.4994 0.5000 0.7981 1
] | 0.872 | 0.024 | 0.2906 | 0.0305 |
MP | CsTi8F33 | data_[Cs2Ti16F66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [8.9340]
_cell_length_b [8.9340]
_cell_length_c [19.5866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [CsTi8F33]
_chemical_formula_sum '[Cs2 Ti16 F66]'
_cell_volume [1353.8876]
_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 0.3333 0.6667 0.4350 1
Ti Ti1 6 0.0074 0.3434 0.6222 1
Ti Ti2 6 0.0076 0.6750 0.2505 1
Ti Ti3 2 0.0000 0.0000 0.0022 1
Ti Ti4 2 0.3333 0.6667 0.8724 1
F F5 6 0.0656 0.5312 0.6848 1
F F6 6 0.0656 0.1960 0.0739 1
F F7 6 0.0719 0.8714 0.4600 1
F F8 6 0.0739 0.8592 0.3016 1
F F9 6 0.1128 0.5223 0.0720 1
F F10 6 0.1209 0.5879 0.2955 1
F F11 6 0.1325 0.5389 0.9145 1
F F12 6 0.1353 0.2749 0.6903 1
F F13 6 0.1925 0.8026 0.1846 1
F F14 6 0.1998 0.7287 0.8007 1
F F15 6 0.2029 0.4471 0.5744 1
] | 4.569 | 0.0 | 0.6506 | 0.0 |
MP | Ga3NO3 | data_[Ga12N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1364]
_cell_length_b [8.3832]
_cell_length_c [8.4121]
_cell_angle_alpha [60.2889]
_cell_angle_beta [89.5073]
_cell_angle_gamma [88.5447]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ga3NO3]
_chemical_formula_sum '[Ga12 N4 O12]'
_cell_volume [375.7275]
_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 1 0.0007 0.9108 0.2575 1
Ga Ga1 1 0.1910 0.0867 0.4961 1
Ga Ga2 1 0.2004 0.4296 0.0800 1
Ga Ga3 1 0.2099 0.5006 0.4283 1
Ga Ga4 1 0.4923 0.0775 0.1641 1
Ga Ga5 1 0.5085 0.7306 0.0960 1
Ga Ga6 1 0.5093 0.1700 0.7417 1
Ga Ga7 1 0.6823 0.5682 0.5091 1
Ga Ga8 1 0.7048 0.5093 0.9163 1
Ga Ga9 1 0.7128 0.9177 0.5763 1
Ga Ga10 1 0.9875 0.8229 0.9105 1
Ga Ga11 1 0.9887 0.2434 0.8272 1
N N12 1 0.4503 0.6499 0.3426 1
N N13 1 0.7343 0.3259 0.6945 1
N N14 1 0.7532 0.6652 0.0103 1
N N15 1 0.9729 0.9621 0.6551 1
O O16 1 0.0058 0.9908 0.0079 1
O O17 1 0.1533 0.3427 0.3303 1
O O18 1 0.2322 0.0265 0.3017 1
O O19 1 0.2371 0.3057 0.6777 1
O O20 1 0.2498 0.6769 0.9987 1
O O21 1 0.4722 0.3382 0.0404 1
O O22 1 0.4724 0.0501 0.6018 1
O O23 1 0.4904 0.9975 0.9940 1
O O24 1 0.6388 0.6725 0.6653 1
O O25 1 0.7385 0.9975 0.3159 1
O O26 1 0.9664 0.6580 0.3979 1
O O27 1 0.9814 0.3734 0.9630 1
] | 1.159 | 0.058 | 0.3424 | 0.061 |
MP | Sr2P2O7 | data_[Sr8P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0277]
_cell_length_b [5.4669]
_cell_length_c [13.3199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr2P2O7]
_chemical_formula_sum '[Sr8 P8 O28]'
_cell_volume [657.3866]
_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
[
Sr Sr0 4 0.1261 0.2500 0.4133 1
Sr Sr1 4 0.1733 0.2500 0.7393 1
P P2 4 0.0326 0.2500 0.1825 1
P P3 4 0.2234 0.7500 0.5353 1
O O4 8 0.0832 0.0179 0.2379 1
O O5 8 0.1460 0.5190 0.5761 1
O O6 4 0.1055 0.2500 0.0705 1
O O7 4 0.1339 0.7500 0.8345 1
O O8 4 0.2266 0.7500 0.4206 1
] | 5.37 | 0.0 | 0.6911 | 0.0 |
MP | Fe2C4Cl2O9 | data_[Fe16C32Cl16O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [14.6275]
_cell_length_b [22.7349]
_cell_length_c [9.2351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Fe2C4Cl2O9]
_chemical_formula_sum '[Fe16 C32 Cl16 O72]'
_cell_volume [3071.1875]
_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
[
Fe Fe0 16 0.0735 0.4414 0.5574 1
C C1 16 0.0441 0.1073 0.2506 1
C C2 16 0.0631 0.1387 0.1077 1
Cl Cl3 16 0.0703 0.2533 0.3859 1
O O4 16 0.0182 0.1217 0.9981 1
O O5 16 0.0186 0.4317 0.7508 1
O O6 16 0.0904 0.1233 0.3588 1
O O7 16 0.1216 0.1798 0.1101 1
O O8 8 0.0000 0.0000 0.9887 1
] | 0.025 | 0.353 | 0.0219 | 0.2338 |
MP | AsXeO2F7 | data_[As4Xe4O8F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
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 [P2_12_12_1]
_cell_length_a [8.9473]
_cell_length_b [9.0817]
_cell_length_c [9.2360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [AsXeO2F7]
_chemical_formula_sum '[As4 Xe4 O8 F28]'
_cell_volume [750.4925]
_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
[
As As0 4 0.1311 0.3710 0.1099 1
Xe Xe1 4 0.0139 0.9371 0.9491 1
O O2 4 0.0192 0.2427 0.5985 1
O O3 4 0.1080 0.0274 0.7954 1
F F4 4 0.0431 0.9556 0.3818 1
F F5 4 0.0513 0.1907 0.1101 1
F F6 4 0.1324 0.3757 0.9207 1
F F7 4 0.1342 0.3662 0.3054 1
F F8 4 0.1869 0.7054 0.6112 1
F F9 4 0.1970 0.9004 0.0746 1
F F10 4 0.2231 0.5497 0.1158 1
] | 2.194 | 0.241 | 0.4758 | 0.1786 |
MP | BaH4O3 | data_[Ba2H8O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.1664]
_cell_length_b [6.4279]
_cell_length_c [7.1908]
_cell_angle_alpha [70.6770]
_cell_angle_beta [89.4056]
_cell_angle_gamma [89.2841]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaH4O3]
_chemical_formula_sum '[Ba2 H8 O6]'
_cell_volume [181.7119]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.2541 0.8569 0.2786 1
Ba Ba1 1 0.7486 0.1347 0.7180 1
H H2 1 0.0556 0.3194 0.3383 1
H H3 1 0.2482 0.3506 0.9378 1
H H4 1 0.2499 0.7674 0.8321 1
H H5 1 0.4410 0.3149 0.3389 1
H H6 1 0.5656 0.6743 0.6560 1
H H7 1 0.7539 0.2244 0.1628 1
H H8 1 0.7543 0.6443 0.0643 1
H H9 1 0.9495 0.6588 0.6593 1
O O10 1 0.2422 0.2003 0.9364 1
O O11 1 0.2479 0.3895 0.3786 1
O O12 1 0.2685 0.8190 0.6887 1
O O13 1 0.7508 0.1712 0.3066 1
O O14 1 0.7562 0.5979 0.6135 1
O O15 1 0.7642 0.7966 0.0598 1
] | 3.976 | 0.014 | 0.6163 | 0.0199 |
MP | NbCr3(CuS4)2 | data_[Nb2Cr6Cu4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.4501]
_cell_length_b [11.0737]
_cell_length_c [12.5768]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [NbCr3(CuS4)2]
_chemical_formula_sum '[Nb2 Cr6 Cu4 S16]'
_cell_volume [480.5011]
_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
[
Nb Nb0 2 0.0000 0.2916 0.3837 1
Cr Cr1 2 0.0000 0.3413 0.9136 1
Cr Cr2 2 0.0000 0.7971 0.1280 1
Cr Cr3 2 0.0000 0.8466 0.5876 1
Cu Cu4 2 0.0000 0.5189 0.1457 1
Cu Cu5 2 0.0000 0.9924 0.2907 1
S S6 2 0.0000 0.0574 0.6684 1
S S7 2 0.0000 0.1349 0.9598 1
S S8 2 0.0000 0.1893 0.2163 1
S S9 2 0.0000 0.3469 0.5749 1
S S10 2 0.0000 0.5561 0.8466 1
S S11 2 0.0000 0.6352 0.5503 1
S S12 2 0.0000 0.6813 0.2884 1
S S13 2 0.0000 0.8551 0.9458 1
] | 0.063 | 0.221 | 0.0451 | 0.1678 |
MP | LiNiPO4 | data_[Li16Ni16P16O64]
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 [P2_1/c]
_cell_length_a [13.2978]
_cell_length_b [5.0602]
_cell_length_c [21.9892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.9410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiNiPO4]
_chemical_formula_sum '[Li16 Ni16 P16 O64]'
_cell_volume [1182.5942]
_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
[
Li Li0 4 0.1368 0.2481 0.3751 1
Li Li1 4 0.1916 0.2338 0.0614 1
Li Li2 4 0.3724 0.6763 0.1329 1
Li Li3 4 0.4437 0.7283 0.7816 1
Ni Ni4 4 0.0829 0.2435 0.6914 1
Ni Ni5 4 0.1219 0.7485 0.6255 1
Ni Ni6 4 0.3463 0.7006 0.4559 1
Ni Ni7 4 0.3684 0.2391 0.3771 1
P P8 4 0.0962 0.6945 0.9629 1
P P9 4 0.1574 0.7396 0.2915 1
P P10 4 0.3330 0.2356 0.2173 1
P P11 4 0.4156 0.2225 0.5391 1
O O12 4 0.0100 0.0947 0.0750 1
O O13 4 0.0402 0.0508 0.4069 1
O O14 4 0.0415 0.7331 0.2890 1
O O15 4 0.1319 0.6306 0.7193 1
O O16 4 0.1339 0.6106 0.0420 1
O O17 4 0.2027 0.0517 0.7999 1
O O18 4 0.2112 0.1018 0.6827 1
O O19 4 0.2121 0.7072 0.4715 1
O O20 4 0.2607 0.5907 0.8603 1
O O21 4 0.2953 0.5186 0.6671 1
O O22 4 0.3233 0.1983 0.9523 1
O O23 4 0.3516 0.2420 0.5769 1
O O24 4 0.3985 0.1423 0.3003 1
O O25 4 0.4227 0.0729 0.7171 1
O O26 4 0.4598 0.5650 0.0426 1
O O27 4 0.4669 0.5971 0.4237 1
] | 3.494 | 0.089 | 0.5848 | 0.0849 |
MP | MgO | data_[Mg1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [2.9380]
_cell_length_b [2.9380]
_cell_length_c [2.6797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [MgO]
_chemical_formula_sum '[Mg1 O1]'
_cell_volume [20.0320]
_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 0.0000 0.0000 0.0000 1
O O1 1 0.3333 0.6667 0.5000 1
] | 3.048 | 0.337 | 0.552 | 0.2265 |
MP | Co6OF11 | data_[Co12O2F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.2522]
_cell_length_b [6.6555]
_cell_length_c [7.4645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3220]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Co6OF11]
_chemical_formula_sum '[Co12 O2 F22]'
_cell_volume [428.1862]
_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 4 0.1587 0.5099 0.1578 1
Co Co1 4 0.1679 0.5038 0.6663 1
Co Co2 2 0.0000 0.0023 0.5000 1
Co Co3 2 0.0000 0.9781 0.0000 1
O O4 2 0.0000 0.6870 0.0000 1
F F5 4 0.0648 0.4996 0.3694 1
F F6 4 0.1006 0.0021 0.2996 1
F F7 4 0.1708 0.1974 0.6695 1
F F8 4 0.1722 0.8097 0.6710 1
F F9 4 0.2305 0.9987 0.0353 1
F F10 2 0.0000 0.2900 0.0000 1
] | 0.002 | 0.034 | 0.0029 | 0.0402 |
MP | Li2VH2OF5 | data_[Li8V4H8O4F20]
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
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5689]
_cell_length_b [6.3375]
_cell_length_c [7.8736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2VH2OF5]
_chemical_formula_sum '[Li8 V4 H8 O4 F20]'
_cell_volume [475.8955]
_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 0.2300 0.4896 0.5022 1
V V1 4 0.0000 0.2286 0.7500 1
H H2 8 0.0350 0.1762 0.1595 1
O O3 4 0.0000 0.0865 0.2500 1
F F4 8 0.1162 0.2266 0.9739 1
F F5 8 0.1754 0.2285 0.6287 1
F F6 4 0.0000 0.4751 0.2500 1
] | 2.523 | 0.063 | 0.5077 | 0.0651 |
MP | CeSe2 | data_[Ce8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I2_12_12_1]
_cell_length_a [6.8980]
_cell_length_b [7.5427]
_cell_length_c [25.7887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [24]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce8 Se16]'
_cell_volume [1341.7748]
_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
[
Ce Ce0 4 0.0000 0.2500 0.3114 1
Ce Ce1 4 0.0000 0.2500 0.5610 1
Se Se2 8 0.2390 0.4275 0.6274 1
Se Se3 4 0.1731 0.0000 0.2500 1
Se Se4 4 0.2500 0.0586 0.5000 1
] | 0.83 | 0.535 | 0.2822 | 0.3091 |
MP | PH11(C2Cl)2 | data_[P8H88C32Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [10.8178]
_cell_length_b [13.7541]
_cell_length_c [12.7588]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [PH11(C2Cl)2]
_chemical_formula_sum '[P8 H88 C32 Cl16]'
_cell_volume [1898.3723]
_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
[
P P0 8 0.1986 0.1317 0.5972 1
H H1 8 0.0233 0.0576 0.6753 1
H H2 8 0.0235 0.1593 0.4900 1
H H3 8 0.0944 0.5984 0.6542 1
H H4 8 0.0978 0.6557 0.5280 1
H H5 8 0.1361 0.5290 0.1321 1
H H6 8 0.1382 0.0839 0.4277 1
H H7 8 0.1384 0.5294 0.5398 1
H H8 8 0.1633 0.2146 0.4379 1
H H9 8 0.1635 0.0395 0.7520 1
H H10 8 0.2420 0.2316 0.7468 1
H H11 8 0.2479 0.7014 0.1228 1
C C12 8 0.1225 0.0404 0.6730 1
C C13 8 0.1230 0.1497 0.4748 1
C C14 8 0.1417 0.6011 0.5783 1
C C15 8 0.1997 0.2459 0.6700 1
Cl Cl16 8 0.0481 0.2066 0.1897 1
Cl Cl17 8 0.2141 0.6140 0.9249 1
] | 3.932 | 0.03 | 0.6135 | 0.0364 |
MP | VI2 | data_[V1I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1127]
_cell_length_b [4.1127]
_cell_length_c [7.1424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [VI2]
_chemical_formula_sum '[V1 I2]'
_cell_volume [104.6232]
_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
[
V V0 1 0.0000 0.0000 0.0000 1
I I1 2 0.3333 0.6667 0.2201 1
] | 1.037 | 0.0 | 0.3215 | 0.0 |
MP | MgB2H4C8(N4O)2 | data_[Mg4B8H16C32N32O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
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 [I-42d]
_cell_length_a [12.4794]
_cell_length_b [12.4794]
_cell_length_c [9.4124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [MgB2H4C8(N4O)2]
_chemical_formula_sum '[Mg4 B8 H16 C32 N32 O8]'
_cell_volume [1465.8371]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.5000 1
B B1 8 0.2157 0.2500 0.1250 1
H H2 16 0.0349 0.0531 0.7811 1
C C3 16 0.1448 0.1970 0.0039 1
C C4 16 0.1609 0.7061 0.8127 1
N N5 16 0.0959 0.1549 0.9147 1
N N6 16 0.0990 0.6431 0.7740 1
O O7 8 0.0000 0.0000 0.2812 1
] | 5.33 | 0.396 | 0.6892 | 0.253 |
MP | Li6Fe5WO12 | data_[Li12Fe10W2O24]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.1825]
_cell_length_b [9.0522]
_cell_length_c [10.2971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8842]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li6Fe5WO12]
_chemical_formula_sum '[Li12 Fe10 W2 O24]'
_cell_volume [477.2729]
_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 0.1182 0.1749 0.7559 1
Li Li1 4 0.3823 0.3254 0.2459 1
Li Li2 2 0.1194 0.5000 0.7502 1
Li Li3 2 0.3817 0.0000 0.2459 1
Fe Fe4 4 0.0002 0.1664 0.5002 1
Fe Fe5 4 0.0059 0.3322 0.9997 1
Fe Fe6 2 0.4998 0.0000 0.4994 1
W W7 2 0.4883 0.5000 0.0009 1
O O8 4 0.1290 0.3325 0.3872 1
O O9 4 0.1829 0.1627 0.1163 1
O O10 4 0.3102 0.3423 0.8775 1
O O11 4 0.3705 0.8331 0.6128 1
O O12 2 0.1319 0.0000 0.3897 1
O O13 2 0.2282 0.5000 0.1207 1
O O14 2 0.2835 0.0000 0.8928 1
O O15 2 0.3687 0.5000 0.6096 1
] | 1.639 | 0.08 | 0.4121 | 0.0783 |
MP | Ba(MgP)2 | data_[Ba1Mg2P2]
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
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3906]
_cell_length_b [4.3906]
_cell_length_c [7.6205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba(MgP)2]
_chemical_formula_sum '[Ba1 Mg2 P2]'
_cell_volume [127.2229]
_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
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Mg Mg1 2 0.3333 0.6667 0.6231 1
P P2 2 0.3333 0.6667 0.2768 1
] | 1.137 | 0.0 | 0.3387 | 0.0 |
MP | Na2LiNdCl6 | data_[Na8Li4Nd4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4659]
_cell_length_b [10.4659]
_cell_length_c [10.4659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2LiNdCl6]
_chemical_formula_sum '[Na8 Li4 Nd4 Cl24]'
_cell_volume [1146.3916]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Nd Nd2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2586 1
] | 4.009 | 0.158 | 0.6183 | 0.1311 |
MP | Al11AgO17 | data_[Al44Ag4O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.6522]
_cell_length_b [9.7978]
_cell_length_c [22.7922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Al11AgO17]
_chemical_formula_sum '[Al44 Ag4 O68]'
_cell_volume [1262.2260]
_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
[
Al Al0 16 0.2478 0.0832 0.6077 1
Al Al1 8 0.0000 0.1669 0.0248 1
Al Al2 8 0.0000 0.1677 0.1755 1
Al Al3 8 0.0000 0.3329 0.6054 1
Al Al4 4 0.0000 0.5000 0.0000 1
Ag Ag5 4 0.0000 0.2572 0.7500 1
O O6 16 0.2352 0.4209 0.5495 1
O O7 16 0.2433 0.2492 0.6458 1
O O8 8 0.0000 0.0006 0.6454 1
O O9 8 0.0000 0.1661 0.5555 1
O O10 8 0.0000 0.3426 0.0502 1
O O11 8 0.0000 0.4992 0.6414 1
O O12 4 0.0000 0.1808 0.2500 1
] | 3.021 | 0.024 | 0.5499 | 0.0305 |
MP | KUHSO7 | data_[K8U8H8S8O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.5490]
_cell_length_b [11.1934]
_cell_length_c [13.7254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KUHSO7]
_chemical_formula_sum '[K8 U8 H8 S8 O56]'
_cell_volume [1313.4252]
_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
[
K K0 8 0.2380 0.5142 0.1886 1
U U1 8 0.0987 0.7421 0.4539 1
H H2 8 0.1558 0.0928 0.9904 1
S S3 8 0.0456 0.2439 0.7984 1
O O4 8 0.0139 0.1878 0.2062 1
O O5 8 0.0171 0.1159 0.7884 1
O O6 8 0.0388 0.6079 0.9242 1
O O7 8 0.0568 0.7039 0.1234 1
O O8 8 0.1576 0.5911 0.4881 1
O O9 8 0.1599 0.1772 0.0109 1
O O10 8 0.2131 0.2310 0.3222 1
] | 2.122 | 0.004 | 0.4683 | 0.0073 |
MP | Th(SO4)2 | data_[Th8S16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.2351]
_cell_length_b [13.8274]
_cell_length_c [9.6441]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Th(SO4)2]
_chemical_formula_sum '[Th8 S16 O64]'
_cell_volume [1231.5304]
_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
[
Th Th0 8 0.2196 0.1031 0.9645 1
S S1 8 0.0048 0.0581 0.2773 1
S S2 8 0.1788 0.6561 0.6036 1
O O3 8 0.0197 0.6644 0.5848 1
O O4 8 0.0802 0.6181 0.1248 1
O O5 8 0.0846 0.5166 0.8566 1
O O6 8 0.0964 0.5095 0.3211 1
O O7 8 0.1049 0.1195 0.1961 1
O O8 8 0.2196 0.6796 0.7489 1
O O9 8 0.2260 0.5559 0.5722 1
O O10 8 0.2477 0.2254 0.5099 1
] | 4.575 | 0.0 | 0.651 | 0.0 |
MP | In3NO3 | data_[In18N6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.5302]
_cell_length_b [6.5302]
_cell_length_c [16.2432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [In3NO3]
_chemical_formula_sum '[In18 N6 O18]'
_cell_volume [599.8752]
_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
[
In In0 9 0.0000 0.5000 0.0000 1
In In1 6 0.0000 0.0000 0.1351 1
In In2 3 -0.0000 -0.0000 0.5000 1
N N3 6 0.0000 0.0000 0.2663 1
O O4 18 0.0185 0.5092 0.2487 1
] | 0.031 | 0.04 | 0.0259 | 0.0456 |
MP | Mn3(OF2)2 | data_[Mn12O8F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1104]
_cell_length_b [7.2096]
_cell_length_c [7.1432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn3(OF2)2]
_chemical_formula_sum '[Mn12 O8 F16]'
_cell_volume [440.8601]
_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 0.1506 0.5000 0.6705 1
Mn Mn1 4 0.1672 0.5000 0.1639 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
Mn Mn3 2 0.0000 0.0000 0.5000 1
O O4 4 0.0707 0.5000 0.3727 1
O O5 4 0.2411 0.0000 0.0393 1
F F6 8 0.1692 0.1910 0.6731 1
F F7 4 0.0000 0.3074 0.0000 1
F F8 4 0.1212 0.0000 0.3052 1
] | 0.115 | 0.058 | 0.0716 | 0.061 |
MP | Y2GaN3 | data_[Y8Ga4N12]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.3820]
_cell_length_b [6.3986]
_cell_length_c [5.1364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Y2GaN3]
_chemical_formula_sum '[Y8 Ga4 N12]'
_cell_volume [374.0792]
_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 8 0.1594 0.1817 0.9529 1
Ga Ga1 4 0.0000 0.3383 0.4786 1
N N2 8 0.1529 0.1779 0.4144 1
N N3 4 0.0000 0.3731 0.8588 1
] | 1.674 | 0.172 | 0.4166 | 0.1397 |
MP | LiGaPO5 | data_[Li2Ga2P2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1644]
_cell_length_b [5.3703]
_cell_length_c [7.2187]
_cell_angle_alpha [105.9572]
_cell_angle_beta [108.2073]
_cell_angle_gamma [99.7679]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiGaPO5]
_chemical_formula_sum '[Li2 Ga2 P2 O10]'
_cell_volume [175.5492]
_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 0.2727 0.6220 0.6943 1
Ga Ga1 1 0.0000 0.0000 0.0000 1
Ga Ga2 1 0.0000 0.0000 0.5000 1
P P3 2 0.3221 0.6457 0.2658 1
O O4 2 0.1133 0.6607 0.3825 1
O O5 2 0.1160 0.9322 0.7636 1
O O6 2 0.2727 0.7964 0.1112 1
O O7 2 0.3035 0.3431 0.1563 1
O O8 2 0.3680 0.2450 0.5717 1
] | 0.071 | 0.139 | 0.0495 | 0.1192 |
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