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 | LiLa5Ti8O24 | data_[Li2La10Ti16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.5713]
_cell_length_b [7.7934]
_cell_length_c [8.7648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiLa5Ti8O24]
_chemical_formula_sum '[Li2 La10 Ti16 O48]'
_cell_volume [953.2104]
_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 0.0076 0.5000 0.9996 1
La La1 2 0.1245 0.0000 0.5019 1
La La2 2 0.1265 0.5000 0.5015 1
La La3 2 0.2512 0.5000 0.9998 1
La La4 2 0.3721 0.5000 0.4978 1
La La5 2 0.3771 0.0000 0.4987 1
Ti Ti6 4 0.0636 0.2451 0.7598 1
Ti Ti7 4 0.1838 0.2451 0.2404 1
Ti Ti8 4 0.3166 0.2468 0.7601 1
Ti Ti9 4 0.4368 0.2472 0.2398 1
O O10 4 0.0672 0.2520 0.2689 1
O O11 4 0.1280 0.2804 1.0000 1
O O12 4 0.1833 0.2585 0.7354 1
O O13 4 0.2498 0.2564 0.5003 1
O O14 4 0.3156 0.2605 0.2644 1
O O15 4 0.3691 0.2613 0.0000 1
O O16 4 0.4328 0.2428 0.7318 1
O O17 4 0.4995 0.2487 0.4997 1
O O18 2 0.0572 0.0000 0.7268 1
O O19 2 0.0615 0.5000 0.7323 1
O O20 2 0.1937 0.5000 0.2647 1
O O21 2 0.1956 0.0000 0.2772 1
O O22 2 0.3048 0.5000 0.7384 1
O O23 2 0.3059 0.0000 0.7250 1
O O24 2 0.4373 0.5000 0.2674 1
O O25 2 0.4426 0.0000 0.2675 1
] | 2.005 | 0.048 | 0.4557 | 0.0526 |
MP | CaMn6SiO12 | data_[Ca8Mn48Si8O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [9.6301]
_cell_length_b [9.6301]
_cell_length_c [19.1873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [CaMn6SiO12]
_chemical_formula_sum '[Ca8 Mn48 Si8 O96]'
_cell_volume [1779.4151]
_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 8 0.0000 0.0000 0.2500 1
Mn Mn1 16 0.0000 0.2500 0.1250 1
Mn Mn2 16 0.0281 0.2500 0.8750 1
Mn Mn3 16 0.2372 0.2628 0.5000 1
Si Si4 8 0.0000 0.0000 0.0000 1
O O5 32 0.0843 0.3896 0.2007 1
O O6 32 0.1172 0.1517 0.3233 1
O O7 32 0.1414 0.3309 0.0681 1
] | 0.593 | 0.0 | 0.229 | 0.0 |
MP | YLuO3 | data_[Y2Lu2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6671]
_cell_length_b [3.6671]
_cell_length_c [12.7504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [YLuO3]
_chemical_formula_sum '[Y2 Lu2 O6]'
_cell_volume [148.4902]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 2 0.0000 0.0000 0.0000 1
Lu Lu1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.0790 1
O O3 2 0.0000 0.0000 0.2500 1
] | 3.34 | 0.073 | 0.5739 | 0.0729 |
MP | Ca3FeRhO6 | data_[Ca18Fe6Rh6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.2458]
_cell_length_b [9.2458]
_cell_length_c [10.9338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ca3FeRhO6]
_chemical_formula_sum '[Ca18 Fe6 Rh6 O36]'
_cell_volume [809.4527]
_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
[
Ca Ca0 18 0.0000 0.3674 0.2500 1
Fe Fe1 6 0.0000 0.0000 0.2500 1
Rh Rh2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0202 0.1783 0.3786 1
] | 0.886 | 0.016 | 0.2934 | 0.0221 |
MP | NaNb(CuS2)2 | data_[Na4Nb4Cu8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [7.4989]
_cell_length_b [18.4226]
_cell_length_c [5.5253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [NaNb(CuS2)2]
_chemical_formula_sum '[Na4 Nb4 Cu8 S16]'
_cell_volume [763.3134]
_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 0.2500 0.3190 0.5073 1
Nb Nb1 4 0.2500 0.1119 0.7519 1
Cu Cu2 4 0.0000 0.0000 0.7294 1
Cu Cu3 4 0.2500 0.1058 0.2523 1
S S4 8 0.0001 0.3930 0.0063 1
S S5 4 0.2500 0.0060 0.9864 1
S S6 4 0.2500 0.2101 0.0082 1
] | 1.592 | 0.016 | 0.406 | 0.0221 |
MP | Mn7GeO12 | data_[Mn56Ge8O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [9.6919]
_cell_length_b [9.6919]
_cell_length_c [19.1943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Mn7GeO12]
_chemical_formula_sum '[Mn56 Ge8 O96]'
_cell_volume [1802.9536]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 16 0.0000 0.2500 0.1250 1
Mn Mn1 16 0.0381 0.2500 0.8750 1
Mn Mn2 16 0.2311 0.7311 0.0000 1
Mn Mn3 8 0.0000 0.0000 0.2500 1
Ge Ge4 8 0.0000 0.0000 0.0000 1
O O5 32 0.0838 0.1215 0.5528 1
O O6 32 0.0997 0.1483 0.3189 1
O O7 32 0.1430 0.1786 0.6827 1
] | 0.502 | 0.0 | 0.2056 | 0.0 |
MP | LuAlO3 | data_[Lu2Al2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3896]
_cell_length_b [3.3896]
_cell_length_c [11.4693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LuAlO3]
_chemical_formula_sum '[Lu2 Al2 O6]'
_cell_volume [114.1205]
_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
[
Lu Lu0 2 0.0000 0.0000 0.0000 1
Al Al1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.0899 1
O O3 2 0.0000 0.0000 0.2500 1
] | 3.648 | 0.062 | 0.5952 | 0.0643 |
MP | K5Mo8As(H3O16)2 | data_[K20Mo32As4H24O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [8.4664]
_cell_length_b [23.5596]
_cell_length_c [15.6000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [K5Mo8As(H3O16)2]
_chemical_formula_sum '[K20 Mo32 As4 H24 O128]'
_cell_volume [3111.6514]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0003 0.3791 0.4668 1
K K1 8 0.0019 0.1355 0.9751 1
K K2 4 0.0000 0.3835 0.7500 1
Mo Mo3 8 0.1913 0.2366 0.3597 1
Mo Mo4 8 0.1921 0.2371 0.1409 1
Mo Mo5 8 0.1996 0.0098 0.3538 1
Mo Mo6 8 0.1998 0.0097 0.1460 1
As As7 4 0.0000 0.1232 0.2500 1
H H8 8 0.0808 0.1511 0.7247 1
H H9 8 0.0902 0.4112 0.2504 1
H H10 4 0.0000 0.0607 0.7500 1
H H11 4 0.0000 0.3115 0.2500 1
O O12 8 0.0000 0.0390 0.3972 1
O O13 8 0.0009 0.1664 0.1605 1
O O14 8 0.0014 0.7447 0.9232 1
O O15 8 0.1673 0.0814 0.2503 1
O O16 8 0.1687 0.4469 0.9080 1
O O17 8 0.1687 0.4466 0.5923 1
O O18 8 0.1834 0.4893 0.2501 1
O O19 8 0.2053 0.3066 0.5707 1
O O20 8 0.2058 0.3075 0.9295 1
O O21 8 0.2100 0.0565 0.5962 1
O O22 8 0.2112 0.9439 0.0949 1
O O23 8 0.2136 0.1967 0.6372 1
O O24 8 0.2174 0.8024 0.1333 1
O O25 8 0.2286 0.2910 0.7500 1
O O26 4 0.0000 0.0176 0.7500 1
O O27 4 0.0000 0.1266 0.7500 1
O O28 4 0.0000 0.2690 0.2500 1
O O29 4 0.0000 0.3850 0.2500 1
] | 3.402 | 0.0 | 0.5783 | 0.0 |
MP | SrH6(CO3)2 | data_[Sr4H24C8O24]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.2125]
_cell_length_b [7.4669]
_cell_length_c [12.2116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [SrH6(CO3)2]
_chemical_formula_sum '[Sr4 H24 C8 O24]'
_cell_volume [657.6597]
_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 0.1928 0.7556 0.0720 1
H H1 4 0.0280 0.2983 0.0784 1
H H2 4 0.0310 0.5447 0.5708 1
H H3 4 0.0895 0.9405 0.8423 1
H H4 4 0.1289 0.0464 0.2436 1
H H5 4 0.1331 0.5140 0.8098 1
H H6 4 0.2040 0.8875 0.6671 1
C C7 4 0.0437 0.8588 0.4926 1
C C8 4 0.2133 0.4765 0.3126 1
O O9 4 0.0150 0.9214 0.9096 1
O O10 4 0.0513 0.0290 0.4969 1
O O11 4 0.1117 0.7537 0.5637 1
O O12 4 0.1225 0.5629 0.2409 1
O O13 4 0.1442 0.3800 0.3879 1
O O14 4 0.2422 0.9829 0.7203 1
] | 5.032 | 0.082 | 0.6747 | 0.0798 |
MP | Ca2CoO3 | data_[Ca4Co2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [4.6157]
_cell_length_b [4.6025]
_cell_length_c [11.0070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6946]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca2CoO3]
_chemical_formula_sum '[Ca4 Co2 O6]'
_cell_volume [231.7201]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.1943 0.5000 0.2891 1
Ca Ca1 2 0.3252 0.5000 0.7026 1
Co Co2 2 0.2750 0.0000 0.4959 1
O O3 2 0.1949 0.0000 0.2925 1
O O4 2 0.2539 0.5000 0.4958 1
O O5 2 0.3227 0.0000 0.6991 1
] | 0.952 | 0.227 | 0.306 | 0.1711 |
MP | Li4Ti2V3Cr4O18 | data_[Li8Ti4V6Cr8O36]
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
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [8.9626]
_cell_length_b [24.9849]
_cell_length_c [2.9769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Li4Ti2V3Cr4O18]
_chemical_formula_sum '[Li8 Ti4 V6 Cr8 O36]'
_cell_volume [666.6266]
_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 0.1878 0.4938 0.0000 1
Li Li1 4 0.2080 0.6900 0.0000 1
Ti Ti2 4 0.0068 0.3974 0.0000 1
V V3 4 0.1454 0.3025 0.5000 1
V V4 2 0.0000 0.0000 0.0000 1
Cr Cr5 4 0.0191 0.8106 0.0000 1
Cr Cr6 4 0.1484 0.0863 0.5000 1
O O7 4 0.0005 0.0758 0.0000 1
O O8 4 0.0458 0.6598 0.5000 1
O O9 4 0.0608 0.4418 0.5000 1
O O10 4 0.0908 0.2562 0.0000 1
O O11 4 0.1133 0.1646 0.5000 1
O O12 4 0.1504 0.0047 0.5000 1
O O13 4 0.1525 0.7848 0.5000 1
O O14 4 0.1877 0.3537 0.0000 1
O O15 4 0.2019 0.5857 0.0000 1
] | 1.576 | 0.088 | 0.4039 | 0.0842 |
MP | Na5ScH4(C2O7)2 | data_[Na10Sc2H8C8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
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 [P-42_1c]
_cell_length_a [7.5659]
_cell_length_b [7.5659]
_cell_length_c [11.6306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Na5ScH4(C2O7)2]
_chemical_formula_sum '[Na10 Sc2 H8 C8 O28]'
_cell_volume [665.7593]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1799 0.6808 0.7910 1
Na Na1 2 0.0000 0.0000 0.5000 1
Sc Sc2 2 0.0000 0.0000 0.0000 1
H H3 8 0.0600 0.4147 0.1153 1
C C4 8 0.1767 0.2803 0.9229 1
O O5 8 0.0930 0.2313 0.3839 1
O O6 8 0.0931 0.1692 0.8552 1
O O7 8 0.1579 0.2472 0.0338 1
O O8 4 0.0000 0.5000 0.1672 1
] | 4.828 | 0.0 | 0.6644 | 0.0 |
MP | B5H11 | data_[B20H44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0071]
_cell_length_b [8.8734]
_cell_length_c [12.2110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0717]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B5H11]
_chemical_formula_sum '[B20 H44]'
_cell_volume [657.0443]
_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
[
B B0 4 0.0336 0.1024 0.3200 1
B B1 4 0.0541 0.1044 0.1838 1
B B2 4 0.2916 0.0500 0.3192 1
B B3 4 0.3170 0.1612 0.2099 1
B B4 4 0.4887 0.2104 0.3750 1
H H5 4 0.0456 0.5199 0.4022 1
H H6 4 0.0695 0.2044 0.3922 1
H H7 4 0.0778 0.6816 0.2910 1
H H8 4 0.0895 0.5051 0.1855 1
H H9 4 0.1198 0.2252 0.1418 1
H H10 4 0.3244 0.6735 0.0871 1
H H11 4 0.3577 0.5767 0.8357 1
H H12 4 0.3628 0.1286 0.4189 1
H H13 4 0.3782 0.1169 0.1407 1
H H14 4 0.4122 0.2133 0.7619 1
H H15 4 0.4593 0.1820 0.9255 1
] | 4.792 | 0.022 | 0.6625 | 0.0285 |
MP | Li2Fe3(BO3)3 | data_[Li4Fe6B6O18]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.1618]
_cell_length_b [6.1182]
_cell_length_c [8.2139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7473]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li2Fe3(BO3)3]
_chemical_formula_sum '[Li4 Fe6 B6 O18]'
_cell_volume [356.1160]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2928 0.0000 0.0212 1
Li Li1 1 0.2966 0.5000 0.0243 1
Li Li2 1 0.7240 0.0000 0.6881 1
Li Li3 1 0.9895 0.5000 0.2882 1
Fe Fe4 2 0.0046 0.2486 0.6301 1
Fe Fe5 2 0.3641 0.2515 0.3825 1
Fe Fe6 2 0.6400 0.2513 0.9891 1
B B7 2 0.0003 0.2490 0.9941 1
B B8 1 0.3262 0.5000 0.6730 1
B B9 1 0.3347 0.0000 0.6723 1
B B10 1 0.6652 0.5000 0.3301 1
B B11 1 0.6663 0.0000 0.3314 1
O O12 2 0.1953 0.2516 0.0959 1
O O13 2 0.9003 0.2333 0.8048 1
O O14 2 0.9005 0.2642 0.0951 1
O O15 1 0.2103 0.5000 0.7508 1
O O16 1 0.2205 0.0000 0.7513 1
O O17 1 0.2557 0.5000 0.4813 1
O O18 1 0.2706 0.0000 0.4851 1
O O19 1 0.5242 0.5000 0.7952 1
O O20 1 0.5374 0.5000 0.3899 1
O O21 1 0.5378 0.0000 0.7972 1
O O22 1 0.5411 0.0000 0.3972 1
O O23 1 0.5926 0.0000 0.1333 1
O O24 1 0.5930 0.5000 0.1313 1
O O25 1 0.8556 0.0000 0.4519 1
O O26 1 0.8583 0.5000 0.4412 1
] | 0.567 | 0.343 | 0.2225 | 0.2292 |
MP | Re2C9S3O8 | data_[Re4C18S6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2396]
_cell_length_b [8.6870]
_cell_length_c [14.1360]
_cell_angle_alpha [83.6775]
_cell_angle_beta [79.4653]
_cell_angle_gamma [75.3000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Re2C9S3O8]
_chemical_formula_sum '[Re4 C18 S6 O16]'
_cell_volume [843.5244]
_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
[
Re Re0 2 0.1069 0.6751 0.6431 1
Re Re1 2 0.1838 0.8155 0.0519 1
C C2 2 0.0131 0.1915 0.1640 1
C C3 2 0.0136 0.2064 0.8308 1
C C4 2 0.0377 0.7598 0.5184 1
C C5 2 0.1198 0.4232 0.3316 1
C C6 2 0.2462 0.5877 0.0408 1
C C7 2 0.2817 0.4782 0.5950 1
C C8 2 0.3170 0.7962 0.6218 1
C C9 2 0.3682 0.8456 0.9309 1
C C10 2 0.3850 0.7773 0.1317 1
S S11 2 0.0916 0.1192 0.0485 1
S S12 2 0.0960 0.0918 0.2630 1
S S13 2 0.1393 0.6270 0.8197 1
O O14 2 0.0149 0.1835 0.5535 1
O O15 2 0.1251 0.2235 0.7631 1
O O16 2 0.2549 0.4766 0.3157 1
O O17 2 0.2907 0.4494 0.0376 1
O O18 2 0.3843 0.3602 0.5662 1
O O19 2 0.4255 0.8764 0.6063 1
O O20 2 0.4691 0.8644 0.8593 1
O O21 2 0.4912 0.2572 0.8221 1
] | 2.272 | 0.253 | 0.4837 | 0.185 |
MP | Ca2Al2SiO7 | data_[Ca4Al4Si2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1029]
_cell_length_b [7.7578]
_cell_length_c [7.7850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0651]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ca2Al2SiO7]
_chemical_formula_sum '[Ca4 Al4 Si2 O14]'
_cell_volume [308.1828]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.4838 0.3423 0.9254 1
Ca Ca1 2 0.4855 0.6650 0.6043 1
Al Al2 2 0.0003 0.0005 0.7492 1
Al Al3 2 0.0402 0.1426 0.1070 1
Si Si4 2 0.0479 0.8563 0.3941 1
O O5 2 0.1794 0.9908 0.2543 1
O O6 2 0.1867 0.6690 0.3475 1
O O7 2 0.1903 0.9096 0.5790 1
O O8 2 0.1982 0.0884 0.9116 1
O O9 2 0.2015 0.3362 0.1693 1
O O10 2 0.2685 0.3580 0.6026 1
O O11 2 0.2991 0.6413 0.8865 1
] | 4.341 | 0.0 | 0.6379 | 0.0 |
MP | Na5GdO4 | data_[Na10Gd2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.4585]
_cell_length_b [6.1374]
_cell_length_c [6.1159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Na5GdO4]
_chemical_formula_sum '[Na10 Gd2 O8]'
_cell_volume [317.4933]
_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 0.1818 0.9203 0.4469 1
Na Na1 4 0.1920 0.4004 0.2600 1
Na Na2 2 0.0000 0.3389 0.7258 1
Gd Gd3 2 0.0000 0.8386 0.9920 1
O O4 4 0.2351 0.7405 0.1101 1
O O5 2 0.0000 0.1820 0.0872 1
O O6 2 0.0000 0.7386 0.6532 1
] | 2.064 | 0.069 | 0.4621 | 0.0698 |
MP | Li2P5WO15 | data_[Li4P10W2O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.3626]
_cell_length_b [13.5623]
_cell_length_c [8.9824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.2813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2P5WO15]
_chemical_formula_sum '[Li4 P10 W2 O30]'
_cell_volume [638.3265]
_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 0.0539 0.1240 0.0798 1
P P1 4 0.0069 0.1422 0.5167 1
P P2 4 0.3356 0.0770 0.8190 1
P P3 2 0.4579 0.7500 0.9865 1
W W4 2 0.5000 0.0000 0.5000 1
O O5 4 0.1369 0.0734 0.4248 1
O O6 4 0.1453 0.1440 0.6927 1
O O7 4 0.1882 0.0369 0.9283 1
O O8 4 0.2755 0.6321 0.4970 1
O O9 4 0.4566 0.6576 0.1035 1
O O10 4 0.4769 0.0066 0.7362 1
O O11 2 0.0664 0.2500 0.4623 1
O O12 2 0.1961 0.7500 0.8859 1
O O13 2 0.2999 0.2500 0.0722 1
] | 1.509 | 0.03 | 0.3949 | 0.0364 |
MP | NaNbO3 | data_[Na2Nb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [5.5735]
_cell_length_b [5.5735]
_cell_length_c [4.0179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [NaNbO3]
_chemical_formula_sum '[Na2 Nb2 O6]'
_cell_volume [124.8139]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.5000 0.5000 1
Nb Nb1 2 0.0000 0.0000 0.0000 1
O O2 4 0.1989 0.3011 0.0000 1
O O3 2 0.0000 0.0000 0.5000 1
] | 1.56 | 0.031 | 0.4018 | 0.0374 |
MP | Sn3WO6 | data_[Sn24W8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.2136]
_cell_length_b [8.2335]
_cell_length_c [14.1881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7706]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sn3WO6]
_chemical_formula_sum '[Sn24 W8 O48]'
_cell_volume [1423.2843]
_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
[
Sn Sn0 8 0.0798 0.1246 0.6143 1
Sn Sn1 8 0.1590 0.4350 0.8780 1
Sn Sn2 8 0.1653 0.1550 0.3847 1
W W3 8 0.0758 0.3686 0.0889 1
O O4 8 0.0414 0.1443 0.0435 1
O O5 8 0.0434 0.3992 0.5768 1
O O6 8 0.0625 0.6427 0.8820 1
O O7 8 0.1669 0.3411 0.2200 1
O O8 8 0.1854 0.3904 0.0343 1
O O9 8 0.2134 0.1378 0.5583 1
] | 2.161 | 0.039 | 0.4724 | 0.0447 |
MP | CoB4O7 | data_[Co4B16O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.9408]
_cell_length_b [6.5297]
_cell_length_c [5.2156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CoB4O7]
_chemical_formula_sum '[Co4 B16 O28]'
_cell_volume [372.6001]
_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 4 0.0000 0.2419 0.7500 1
B B1 8 0.1171 0.1922 0.2500 1
B B2 8 0.2030 0.5000 0.0000 1
O O3 16 0.1283 0.3174 0.0227 1
O O4 8 0.2203 0.0248 0.2500 1
O O5 4 0.0000 0.0790 0.2500 1
] | 1.262 | 0.089 | 0.3589 | 0.0849 |
MP | Ca4ZnCo(Si2O7)2 | data_[Ca4Zn1Co1Si4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [7.9084]
_cell_length_b [7.9084]
_cell_length_c [5.0631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [Ca4ZnCo(Si2O7)2]
_chemical_formula_sum '[Ca4 Zn1 Co1 Si4 O14]'
_cell_volume [316.6621]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1695 0.3309 0.0034 1
Zn Zn1 1 0.0000 0.0000 0.5000 1
Co Co2 1 0.5000 0.5000 0.5000 1
Si Si3 4 0.1407 0.6407 0.5662 1
O O4 4 0.0823 0.8142 0.7206 1
O O5 4 0.1424 0.6414 0.2474 1
O O6 4 0.3141 0.5827 0.7212 1
O O7 2 0.0000 0.5000 0.6846 1
] | 3.155 | 0.017 | 0.5602 | 0.0232 |
MP | MnSb2F12 | data_[Mn1Sb2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3607]
_cell_length_b [5.6594]
_cell_length_c [9.2632]
_cell_angle_alpha [73.7836]
_cell_angle_beta [88.6970]
_cell_angle_gamma [62.2232]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnSb2F12]
_chemical_formula_sum '[Mn1 Sb2 F12]'
_cell_volume [236.8394]
_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
[
Mn Mn0 1 0.5000 0.5000 0.5000 1
Sb Sb1 2 0.2258 0.9956 0.7591 1
F F2 2 0.0215 0.7560 0.1398 1
F F3 2 0.0513 0.7656 0.7928 1
F F4 2 0.0517 0.7606 0.4262 1
F F5 2 0.4011 0.2370 0.6825 1
F F6 2 0.4601 0.7792 0.6272 1
F F7 2 0.4824 0.2247 0.0777 1
] | 3.267 | 0.0 | 0.5686 | 0.0 |
MP | Rb4Sn(SO)4 | data_[Rb8Sn2S8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2482]
_cell_length_b [8.3574]
_cell_length_c [13.5410]
_cell_angle_alpha [102.4402]
_cell_angle_beta [97.0371]
_cell_angle_gamma [94.8591]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb4Sn(SO)4]
_chemical_formula_sum '[Rb8 Sn2 S8 O8]'
_cell_volume [789.7326]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0238 0.4456 0.6749 1
Rb Rb1 2 0.1508 0.0727 0.2118 1
Rb Rb2 2 0.3320 0.5031 0.1005 1
Rb Rb3 2 0.3463 0.1848 0.5243 1
Sn Sn4 2 0.3231 0.8452 0.7284 1
S S5 2 0.0881 0.8071 0.5811 1
S S6 2 0.2308 0.7892 0.9223 1
S S7 2 0.4842 0.1368 0.7461 1
S S8 2 0.4844 0.3768 0.3476 1
O O9 2 0.0598 0.6604 0.8973 1
O O10 2 0.2976 0.3971 0.2758 1
O O11 2 0.3231 0.2553 0.7354 1
O O12 2 0.4060 0.7163 0.9549 1
] | 1.015 | 0.499 | 0.3176 | 0.2954 |
MP | K6Mo7O34 | data_[K24Mo28O136]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [19.1465]
_cell_length_b [19.5115]
_cell_length_c [8.8489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [K6Mo7O34]
_chemical_formula_sum '[K24 Mo28 O136]'
_cell_volume [3305.7509]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0395 0.2953 0.9620 1
K K1 8 0.1115 0.0895 0.9461 1
K K2 4 0.0000 0.0000 0.3862 1
K K3 4 0.2500 0.1360 0.6320 1
Mo Mo4 8 0.0803 0.3605 0.4484 1
Mo Mo5 8 0.1622 0.4436 0.1831 1
Mo Mo6 8 0.1628 0.2255 0.3179 1
Mo Mo7 4 0.2500 0.3663 0.4891 1
O O8 8 0.0068 0.3432 0.3391 1
O O9 8 0.0278 0.4189 0.6121 1
O O10 8 0.0349 0.3511 0.6583 1
O O11 8 0.0738 0.0972 0.5620 1
O O12 8 0.1017 0.4145 0.0497 1
O O13 8 0.1018 0.4508 0.3636 1
O O14 8 0.1021 0.2625 0.4782 1
O O15 8 0.1044 0.2175 0.1660 1
O O16 8 0.1199 0.0025 0.1972 1
O O17 8 0.1624 0.3433 0.3072 1
O O18 8 0.1625 0.0338 0.6630 1
O O19 8 0.1665 0.1432 0.3949 1
O O20 8 0.1743 0.3805 0.6025 1
O O21 8 0.1921 0.2273 0.8430 1
O O22 4 0.2500 0.0924 0.9759 1
O O23 4 0.2500 0.2273 0.2040 1
O O24 4 0.2500 0.2591 0.8772 1
O O25 4 0.2500 0.2688 0.4740 1
O O26 4 0.2500 0.4187 0.0869 1
O O27 4 0.2500 0.4452 0.3641 1
] | 0.019 | 0.701 | 0.0176 | 0.3671 |
MP | K2NdF5 | data_[K8Nd4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.1050]
_cell_length_b [7.5580]
_cell_length_c [6.7767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K2NdF5]
_chemical_formula_sum '[K8 Nd4 F20]'
_cell_volume [568.7785]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1725 0.0032 0.5254 1
Nd Nd1 4 0.0024 0.2500 0.0674 1
F F2 8 0.0826 0.5324 0.1452 1
F F3 4 0.0111 0.2500 0.4055 1
F F4 4 0.1668 0.2500 0.8606 1
F F5 4 0.1972 0.7500 0.8281 1
] | 6.676 | 0.0 | 0.7462 | 0.0 |
MP | Na2Mn3P2H2(C4O9)2 | data_[Na4Mn6P4H4C16O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
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 [5.9292]
_cell_length_b [10.7245]
_cell_length_c [15.6173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7358]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Mn3P2H2(C4O9)2]
_chemical_formula_sum '[Na4 Mn6 P4 H4 C16 O36]'
_cell_volume [960.3959]
_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 0.3018 0.7475 0.1787 1
Mn Mn1 4 0.1661 0.0549 0.2577 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
P P3 4 0.1129 0.1864 0.0452 1
H H4 4 0.0441 0.5667 0.5712 1
C C5 4 0.1800 0.1544 0.7641 1
C C6 4 0.3195 0.0342 0.7558 1
C C7 4 0.4157 0.1668 0.0478 1
C C8 4 0.4727 0.0305 0.4531 1
O O9 4 0.0356 0.6409 0.7426 1
O O10 4 0.0455 0.6566 0.5527 1
O O11 4 0.0678 0.0857 0.1088 1
O O12 4 0.0776 0.1771 0.5636 1
O O13 4 0.2024 0.5659 0.2405 1
O O14 4 0.2574 0.0391 0.4116 1
O O15 4 0.2918 0.2436 0.2768 1
O O16 4 0.3568 0.5664 0.0752 1
O O17 4 0.4640 0.5463 0.7359 1
] | 0.432 | 0.427 | 0.186 | 0.2663 |
MP | NClO | data_[N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3390]
_cell_length_b [6.1009]
_cell_length_c [7.6478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.4926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NClO]
_chemical_formula_sum '[N4 Cl4 O4]'
_cell_volume [249.4665]
_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
[
N N0 4 0.2334 0.1575 0.6462 1
Cl Cl1 4 0.1828 0.6292 0.9170 1
O O2 4 0.2678 0.1772 0.0967 1
] | 1.703 | 0.019 | 0.4203 | 0.0254 |
MP | Sr(PrSe2)2 | data_[Sr4Pr8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pr 1.1300 1.8500 1.0600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [9.1097]
_cell_length_b [9.1097]
_cell_length_c [9.1009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Sr(PrSe2)2]
_chemical_formula_sum '[Sr4 Pr8 Se16]'
_cell_volume [755.2550]
_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
Pr Pr1 8 0.1267 0.7500 0.1250 1
Se Se2 16 0.0763 0.6731 0.4440 1
] | 1.902 | 0.0 | 0.4441 | 0.0 |
MP | BaGa2(SiO4)2 | data_[Ba8Ga16Si16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.6641]
_cell_length_b [13.4025]
_cell_length_c [8.8483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaGa2(SiO4)2]
_chemical_formula_sum '[Ba8 Ga16 Si16 O64]'
_cell_volume [1591.4032]
_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 8 0.1855 0.2507 0.7144 1
Ga Ga1 8 0.0759 0.1246 0.0354 1
Ga Ga2 8 0.1302 0.4345 0.3863 1
Si Si3 8 0.0764 0.3621 0.0216 1
Si Si4 8 0.1441 0.0707 0.4048 1
O O5 8 0.0448 0.3676 0.4914 1
O O6 8 0.0606 0.1199 0.4949 1
O O7 8 0.1069 0.2500 0.9687 1
O O8 8 0.1158 0.4306 0.8909 1
O O9 8 0.1332 0.0504 0.8993 1
O O10 8 0.1376 0.3830 0.1962 1
O O11 8 0.1442 0.1180 0.2343 1
O O12 8 0.2496 0.1156 0.5047 1
] | 4.158 | 0.0 | 0.6273 | 0.0 |
MP | Mg(AlSe2)2 | data_[Mg3Al6Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9222]
_cell_length_b [3.9222]
_cell_length_c [41.1712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg(AlSe2)2]
_chemical_formula_sum '[Mg3 Al6 Se12]'
_cell_volume [548.5234]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 0.0000 0.0000 0.0000 1
Al Al1 6 0.0000 0.0000 0.2423 1
Se Se2 6 0.0000 0.0000 0.1171 1
Se Se3 6 0.0000 0.0000 0.2984 1
] | 1.053 | 0.018 | 0.3243 | 0.0243 |
MP | Sb2H6CS(ClO)6 | data_[Sb8H24C4S4Cl24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6327]
_cell_length_b [13.0950]
_cell_length_c [15.4902]
_cell_angle_alpha [90.0041]
_cell_angle_beta [103.7962]
_cell_angle_gamma [110.0670]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sb2H6CS(ClO)6]
_chemical_formula_sum '[Sb8 H24 C4 S4 Cl24 O24]'
_cell_volume [1775.1787]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 2 0.3213 0.0919 0.2010 1
Sb Sb1 2 0.3334 0.5931 0.2501 1
Sb Sb2 2 0.3707 0.2578 0.8001 1
Sb Sb3 2 0.3765 0.7578 0.6650 1
H H4 2 0.0698 0.6908 0.9691 1
H H5 2 0.0768 0.1873 0.4214 1
H H6 2 0.1878 0.3039 0.3735 1
H H7 2 0.1971 0.8066 0.0471 1
H H8 2 0.2331 0.7874 0.9393 1
H H9 2 0.2467 0.2878 0.4920 1
H H10 2 0.4101 0.5825 0.9057 1
H H11 2 0.4153 0.0783 0.5681 1
H H12 2 0.4881 0.5158 0.8448 1
H H13 2 0.4927 0.3475 0.1662 1
H H14 2 0.4945 0.0114 0.6535 1
H H15 2 0.4957 0.8528 0.3307 1
C C16 2 0.1878 0.7474 0.9940 1
C C17 2 0.1914 0.2463 0.4246 1
S S18 2 0.2977 0.6681 0.0402 1
S S19 2 0.2999 0.1702 0.4019 1
Cl Cl20 2 0.1240 0.1360 0.1063 1
Cl Cl21 2 0.1346 0.6350 0.2855 1
Cl Cl22 2 0.1745 0.9081 0.2076 1
Cl Cl23 2 0.1839 0.2583 0.6700 1
Cl Cl24 2 0.1910 0.4059 0.2053 1
Cl Cl25 2 0.1972 0.7655 0.7436 1
Cl Cl26 2 0.2442 0.7995 0.5291 1
Cl Cl27 2 0.2461 0.3030 0.8997 1
Cl Cl28 2 0.2750 0.0681 0.8053 1
Cl Cl29 2 0.2753 0.5678 0.6354 1
Cl Cl30 2 0.4245 0.0543 0.0866 1
Cl Cl31 2 0.4414 0.5607 0.3961 1
O O32 2 0.2205 0.1227 0.3069 1
O O33 2 0.2254 0.6158 0.1130 1
O O34 2 0.2906 0.5889 0.9723 1
O O35 2 0.3000 0.0875 0.4645 1
O O36 2 0.4567 0.7484 0.0784 1
O O37 2 0.4568 0.2524 0.4082 1
O O38 2 0.4644 0.2496 0.2262 1
O O39 2 0.4729 0.7514 0.2636 1
O O40 2 0.4899 0.0830 0.3050 1
O O41 2 0.4918 0.5894 0.8745 1
O O42 2 0.4945 0.0855 0.6249 1
O O43 2 0.4996 0.5829 0.1951 1
] | 2.606 | 0.168 | 0.5152 | 0.1372 |
MP | Ca4Fe9O17 | data_[Ca8Fe18O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.5589]
_cell_length_b [6.0903]
_cell_length_c [11.5726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ca4Fe9O17]
_chemical_formula_sum '[Ca8 Fe18 O34]'
_cell_volume [735.7431]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0402 0.4989 0.2493 1
Ca Ca1 4 0.2062 1.0000 0.2404 1
Fe Fe2 4 0.1299 0.9995 0.7754 1
Fe Fe3 4 0.1642 0.6681 0.0003 1
Fe Fe4 4 0.2485 0.5033 0.4921 1
Fe Fe5 2 0.0000 0.1585 0.0000 1
Fe Fe6 2 0.0000 0.2517 0.5000 1
Fe Fe7 2 0.0000 0.7484 0.5000 1
O O8 4 0.0086 0.1524 0.1772 1
O O9 4 0.0984 0.0018 0.5988 1
O O10 4 0.0993 0.4957 0.5933 1
O O11 4 0.1331 0.7036 0.8224 1
O O12 4 0.1476 0.7565 0.4057 1
O O13 4 0.1535 0.2509 0.4053 1
O O14 4 0.1693 0.0054 0.0204 1
O O15 4 0.2121 0.6415 0.1781 1
O O16 2 0.0000 0.4893 0.0000 1
] | 0.161 | 0.026 | 0.0922 | 0.0325 |
MP | Sn5BF13 | data_[Sn20B4F52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.9723]
_cell_length_b [7.7719]
_cell_length_c [14.5348]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sn5BF13]
_chemical_formula_sum '[Sn20 B4 F52]'
_cell_volume [1379.4024]
_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
[
Sn Sn0 4 0.1241 0.6657 0.0062 1
Sn Sn1 4 0.2104 0.1169 0.1781 1
Sn Sn2 4 0.2689 0.5813 0.3165 1
Sn Sn3 4 0.3692 0.0922 0.4804 1
Sn Sn4 4 0.4433 0.6018 0.6477 1
B B5 4 0.0627 0.1874 0.8609 1
F F6 4 0.0446 0.7020 0.6523 1
F F7 4 0.0587 0.1691 0.7627 1
F F8 4 0.1157 0.0422 0.9254 1
F F9 4 0.1238 0.1616 0.4127 1
F F10 4 0.1972 0.0088 0.6348 1
F F11 4 0.2350 0.6548 0.6240 1
F F12 4 0.2641 0.6431 0.9879 1
F F13 4 0.3000 0.1954 0.8183 1
F F14 4 0.3011 0.5314 0.8256 1
F F15 4 0.3624 0.1327 0.1747 1
F F16 4 0.3751 0.5090 0.4927 1
F F17 4 0.4258 0.5929 0.3193 1
F F18 4 0.4836 0.6331 0.0459 1
] | 4.174 | 0.0 | 0.6282 | 0.0 |
MP | ScAlO3 | data_[Sc4Al4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.2642]
_cell_length_b [7.2977]
_cell_length_c [4.9736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScAlO3]
_chemical_formula_sum '[Sc4 Al4 O12]'
_cell_volume [191.0701]
_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
[
Sc Sc0 4 0.0683 0.2500 0.9780 1
Al Al1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1951 0.5624 0.1923 1
O O3 4 0.0455 0.7500 0.6221 1
] | 4.592 | 0.028 | 0.6519 | 0.0345 |
MP | Li9V3P8O29 | data_[Li18V6P16O58]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.8433]
_cell_length_b [9.8617]
_cell_length_c [13.7123]
_cell_angle_alpha [90.0388]
_cell_angle_beta [90.2199]
_cell_angle_gamma [119.8775]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li9V3P8O29]
_chemical_formula_sum '[Li18 V6 P16 O58]'
_cell_volume [1154.1551]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0990 0.3331 0.9382 1
Li Li1 1 0.1053 0.7642 0.4331 1
Li Li2 1 0.2353 0.9024 0.9399 1
Li Li3 1 0.2374 0.3403 0.4323 1
Li Li4 1 0.3317 0.2307 0.0665 1
Li Li5 1 0.3324 0.6664 0.6183 1
Li Li6 1 0.3406 0.1003 0.5616 1
Li Li7 1 0.3473 0.6846 0.1226 1
Li Li8 1 0.5656 0.9987 0.2487 1
Li Li9 1 0.6558 0.9025 0.4254 1
Li Li10 1 0.6581 0.3172 0.3772 1
Li Li11 1 0.6676 0.3344 0.8820 1
Li Li12 1 0.6680 0.7659 0.9394 1
Li Li13 1 0.7590 0.0964 0.0721 1
Li Li14 1 0.7613 0.6595 0.5636 1
Li Li15 1 0.8978 0.2382 0.5623 1
Li Li16 1 0.9009 0.6670 0.0648 1
Li Li17 1 0.9991 0.9967 0.0055 1
V V18 1 0.0013 0.0028 0.4959 1
V V19 1 0.0016 0.5647 0.2500 1
V V20 1 0.4363 0.0007 0.7508 1
V V21 1 0.4363 0.4361 0.2483 1
V V22 1 0.5648 0.5644 0.7508 1
V V23 1 0.9991 0.4348 0.7505 1
P P24 1 0.0878 0.3146 0.1556 1
P P25 1 0.0895 0.7778 0.6554 1
P P26 1 0.2215 0.3114 0.6551 1
P P27 1 0.2271 0.9074 0.1555 1
P P28 1 0.3146 0.0921 0.3448 1
P P29 1 0.3159 0.2261 0.8455 1
P P30 1 0.3327 0.6618 0.3757 1
P P31 1 0.3334 0.6664 0.8758 1
P P32 1 0.6666 0.3335 0.6233 1
P P33 1 0.6715 0.3344 0.1249 1
P P34 1 0.6844 0.7750 0.1538 1
P P35 1 0.6889 0.9105 0.6547 1
P P36 1 0.7753 0.0897 0.8459 1
P P37 1 0.7788 0.6882 0.3435 1
P P38 1 0.9099 0.2213 0.3445 1
P P39 1 0.9106 0.6846 0.8452 1
O O40 1 0.0016 0.2110 0.2500 1
O O41 1 0.0057 0.7746 0.9337 1
O O42 1 0.0091 0.2225 0.4340 1
O O43 1 0.0725 0.7469 0.1584 1
O O44 1 0.0743 0.3263 0.6547 1
O O45 1 0.1035 0.6301 0.6618 1
O O46 1 0.1046 0.4790 0.1677 1
O O47 1 0.1819 0.6655 0.3311 1
O O48 1 0.1892 0.5138 0.8349 1
O O49 1 0.2072 0.9989 0.4327 1
O O50 1 0.2121 0.2120 0.7500 1
O O51 1 0.2141 0.9989 0.2503 1
O O52 1 0.2153 0.2118 0.5665 1
O O53 1 0.2188 0.9999 0.0675 1
O O54 1 0.2263 0.2308 0.9340 1
O O55 1 0.2505 0.3310 0.1531 1
O O56 1 0.2516 0.9247 0.6550 1
O O57 1 0.3094 0.6536 0.4854 1
O O58 1 0.3199 0.5075 0.3365 1
O O59 1 0.3224 0.2519 0.3423 1
O O60 1 0.3254 0.8115 0.8361 1
O O61 1 0.3276 0.0770 0.8457 1
O O62 1 0.3323 0.6643 0.9856 1
O O63 1 0.3681 0.8867 0.1612 1
O O64 1 0.3692 0.4730 0.6610 1
O O65 1 0.4742 0.1080 0.3460 1
O O66 1 0.4803 0.3706 0.8339 1
O O67 1 0.4809 0.8025 0.3408 1
O O68 1 0.4865 0.6752 0.8359 1
O O69 1 0.5132 0.1898 0.6623 1
O O70 1 0.5208 0.3327 0.1647 1
O O71 1 0.5209 0.6271 0.1670 1
O O72 1 0.5265 0.8961 0.6603 1
O O73 1 0.6299 0.1099 0.8346 1
O O74 1 0.6307 0.5275 0.3401 1
O O75 1 0.6684 0.3360 0.5134 1
O O76 1 0.6726 0.7478 0.6545 1
O O77 1 0.6727 0.9201 0.1515 1
O O78 1 0.6765 0.4868 0.6636 1
O O79 1 0.6770 0.3557 0.0153 1
O O80 1 0.6822 0.1951 0.1600 1
O O81 1 0.7500 0.0807 0.3488 1
O O82 1 0.7501 0.6738 0.8450 1
O O83 1 0.7717 0.9951 0.9338 1
O O84 1 0.7728 0.7619 0.0658 1
O O85 1 0.7882 0.0005 0.7499 1
O O86 1 0.7889 0.0030 0.5665 1
O O87 1 0.7895 0.7871 0.2496 1
O O88 1 0.7897 0.7895 0.4329 1
O O89 1 0.8099 0.3227 0.6633 1
O O90 1 0.8193 0.4893 0.1704 1
O O91 1 0.8907 0.5201 0.8334 1
O O92 1 0.9030 0.3750 0.3361 1
O O93 1 0.9237 0.2505 0.8455 1
O O94 1 0.9257 0.6707 0.3447 1
O O95 1 0.9939 0.2271 0.0658 1
O O96 1 0.9967 0.7842 0.5661 1
O O97 1 0.9995 0.7877 0.7499 1
] | 0.937 | 0.026 | 0.3032 | 0.0325 |
MP | ZnSeO4 | data_[Zn4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2053]
_cell_length_b [5.8098]
_cell_length_c [7.0994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZnSeO4]
_chemical_formula_sum '[Zn4 Se4 O16]'
_cell_volume [297.1895]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.1878 0.2500 0.2227 1
Se Se1 4 0.0031 0.2500 0.6475 1
O O2 8 0.0142 0.0090 0.7796 1
O O3 4 0.1933 0.2500 0.5099 1
O O4 4 0.2002 0.7500 0.4669 1
] | 2.107 | 0.095 | 0.4667 | 0.0893 |
MP | ZnCoO2 | data_[Zn3Co3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0527]
_cell_length_b [3.0527]
_cell_length_c [14.9083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ZnCoO2]
_chemical_formula_sum '[Zn3 Co3 O6]'
_cell_volume [120.3128]
_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
[
Zn Zn0 3 0.0000 0.0000 0.0000 1
Co Co1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2494 1
] | 1.006 | 0.103 | 0.316 | 0.095 |
MP | ZnPt(CN)4 | data_[Zn2Pt2C8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Pt 2.2800 1.3500 0.8050
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2/mcm]
_cell_length_a [5.4900]
_cell_length_b [5.4900]
_cell_length_c [13.3593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [132]
_chemical_formula_structural [ZnPt(CN)4]
_chemical_formula_sum '[Zn2 Pt2 C8 N8]'
_cell_volume [402.6451]
_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 2 0.5000 0.5000 0.2500 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
C C2 8 0.1858 0.1858 0.1020 1
N N3 8 0.2991 0.2991 0.1597 1
] | 3.964 | 0.092 | 0.6155 | 0.0871 |
MP | Li2BiPCO7 | data_[Li4Bi2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
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 [5.0755]
_cell_length_b [6.8934]
_cell_length_c [9.1714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3343]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2BiPCO7]
_chemical_formula_sum '[Li4 Bi2 P2 C2 O14]'
_cell_volume [320.8827]
_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 0.2166 0.5489 0.7833 1
Bi Bi1 2 0.2372 0.7500 0.3663 1
P P2 2 0.2630 0.2500 0.3954 1
C C3 2 0.2588 0.7500 0.0680 1
O O4 4 0.1179 0.0706 0.3296 1
O O5 2 0.0347 0.7500 0.1409 1
O O6 2 0.2322 0.2500 0.5661 1
O O7 2 0.2644 0.7500 0.9306 1
O O8 2 0.4409 0.7500 0.6398 1
O O9 2 0.4748 0.7500 0.1489 1
] | 3.829 | 0.059 | 0.607 | 0.0618 |
MP | Li2Sn(BO3)2 | data_[Li8Sn4B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.2236]
_cell_length_b [8.9813]
_cell_length_c [10.4852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1831]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2Sn(BO3)2]
_chemical_formula_sum '[Li8 Sn4 B8 O24]'
_cell_volume [491.1577]
_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 2 0.0536 0.8432 0.6100 1
Li Li1 2 0.0549 0.5282 0.1511 1
Li Li2 2 0.3881 0.4586 0.9326 1
Li Li3 2 0.4215 0.4842 0.3384 1
Sn Sn4 2 0.1162 0.1945 0.1220 1
Sn Sn5 2 0.4044 0.8302 0.3764 1
B B6 2 0.0783 0.1687 0.6342 1
B B7 2 0.1046 0.8508 0.1184 1
B B8 2 0.4197 0.1710 0.3801 1
B B9 2 0.4263 0.7995 0.8715 1
O O10 2 0.0127 0.2216 0.9276 1
O O11 2 0.0236 0.8078 0.4043 1
O O12 2 0.0245 0.4842 0.9050 1
O O13 2 0.0705 0.5510 0.3378 1
O O14 2 0.1760 0.8431 0.8471 1
O O15 2 0.1783 0.1889 0.3190 1
O O16 2 0.3463 0.8486 0.1805 1
O O17 2 0.3481 0.1581 0.6441 1
O O18 2 0.3679 0.3979 0.1303 1
O O19 2 0.4494 0.8010 0.5777 1
O O20 2 0.4622 0.5364 0.5954 1
O O21 2 0.4959 0.6531 0.8978 1
] | 3.334 | 0.071 | 0.5735 | 0.0714 |
MP | ThUP4H4(CO8)2 | data_[Th2U2P8H8C4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
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/m]
_cell_length_a [5.7490]
_cell_length_b [20.3497]
_cell_length_c [7.3754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6269]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ThUP4H4(CO8)2]
_chemical_formula_sum '[Th2 U2 P8 H8 C4 O32]'
_cell_volume [838.5518]
_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
[
Th Th0 2 0.3151 0.7500 0.3972 1
U U1 2 0.5000 0.0000 0.0000 1
P P2 4 0.0966 0.6252 0.6883 1
P P3 4 0.1936 0.1357 0.7203 1
H H4 4 0.0480 0.5504 0.4336 1
H H5 4 0.2213 0.0557 0.4846 1
C C6 4 0.0754 0.0843 0.5195 1
O O7 4 0.0085 0.6803 0.2515 1
O O8 4 0.0683 0.1649 0.2117 1
O O9 4 0.2206 0.5699 0.8178 1
O O10 4 0.2719 0.6731 0.6298 1
O O11 4 0.2825 0.0898 0.8875 1
O O12 4 0.3547 0.5058 0.1931 1
O O13 4 0.4051 0.1751 0.6754 1
O O14 2 0.2645 0.2500 0.3631 1
O O15 2 0.4134 0.7500 0.0864 1
] | 0.031 | 0.608 | 0.0259 | 0.3357 |
MP | K4Te8O23 | data_[K16Te32O92]
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 [Pnma]
_cell_length_a [20.0038]
_cell_length_b [7.4093]
_cell_length_c [14.8645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [K4Te8O23]
_chemical_formula_sum '[K16 Te32 O92]'
_cell_volume [2203.1275]
_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 0.0622 0.2500 0.2592 1
K K1 4 0.0710 0.2500 0.7515 1
K K2 4 0.1724 0.2500 0.0011 1
K K3 4 0.1853 0.2500 0.5053 1
Te Te4 8 0.2438 0.0015 0.2627 1
Te Te5 4 0.0000 0.0000 0.0000 1
Te Te6 4 0.0000 0.0000 0.5000 1
Te Te7 4 0.1083 0.7500 0.3724 1
Te Te8 4 0.1229 0.7500 0.1285 1
Te Te9 4 0.1283 0.7500 0.8827 1
Te Te10 4 0.1356 0.7500 0.6247 1
O O11 8 0.0321 0.5628 0.3802 1
O O12 8 0.0578 0.5639 0.1055 1
O O13 8 0.0756 0.0198 0.9249 1
O O14 8 0.0892 0.5480 0.5477 1
O O15 8 0.1668 0.5059 0.3392 1
O O16 8 0.1821 0.0002 0.6802 1
O O17 8 0.1878 0.5644 0.1522 1
O O18 8 0.2017 0.5627 0.8648 1
O O19 4 0.0098 0.2500 0.0451 1
O O20 4 0.0320 0.2500 0.4732 1
O O21 4 0.0771 0.7500 0.7213 1
O O22 4 0.0804 0.7500 0.2475 1
O O23 4 0.1620 0.7500 0.0084 1
O O24 4 0.2198 0.2500 0.2244 1
O O25 4 0.2346 0.2500 0.7961 1
] | 1.299 | 0.0 | 0.3646 | 0.0 |
MP | NdC3O10 | data_[Nd4C12O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
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 [11.6846]
_cell_length_b [9.4888]
_cell_length_c [9.8364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8865]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdC3O10]
_chemical_formula_sum '[Nd4 C12 O40]'
_cell_volume [1031.8781]
_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 0.1428 0.5788 0.3151 1
C C1 4 0.0320 0.0735 0.5119 1
C C2 4 0.1339 0.5820 0.6720 1
C C3 4 0.4823 0.1029 0.8626 1
O O4 4 0.0012 0.6604 0.0905 1
O O5 4 0.0557 0.5060 0.6980 1
O O6 4 0.1122 0.0946 0.6330 1
O O7 4 0.1691 0.5843 0.5645 1
O O8 4 0.1897 0.6719 0.7888 1
O O9 4 0.2701 0.2051 0.0039 1
O O10 4 0.2759 0.7256 0.2627 1
O O11 4 0.3723 0.1956 0.0924 1
O O12 4 0.3812 0.0762 0.7961 1
O O13 4 0.4173 0.6288 0.5695 1
] | 0.542 | 0.445 | 0.2161 | 0.2737 |
MP | Na2V2O5 | data_[Na8V8O20]
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 [P2_1/c]
_cell_length_a [8.7115]
_cell_length_b [5.4402]
_cell_length_c [12.4444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2V2O5]
_chemical_formula_sum '[Na8 V8 O20]'
_cell_volume [575.9918]
_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 0.1473 0.6973 0.9689 1
Na Na1 4 0.3848 0.2320 0.4426 1
V V2 4 0.0222 0.6666 0.6736 1
V V3 4 0.3976 0.6990 0.2739 1
O O4 4 0.0043 0.1592 0.2020 1
O O5 4 0.1134 0.2320 0.4394 1
O O6 4 0.2261 0.7425 0.6608 1
O O7 4 0.3962 0.7122 0.9086 1
O O8 4 0.4408 0.1332 0.7736 1
] | 1.282 | 0.092 | 0.362 | 0.0871 |
MP | LiVPO4F | data_[Li8V8P8O32F8]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.3588]
_cell_length_b [10.7447]
_cell_length_c [11.0060]
_cell_angle_alpha [89.8415]
_cell_angle_beta [89.9527]
_cell_angle_gamma [89.7564]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVPO4F]
_chemical_formula_sum '[Li8 V8 P8 O32 F8]'
_cell_volume [751.9570]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0011 0.7244 0.1969 1
Li Li1 1 0.0045 0.2410 0.3249 1
Li Li2 1 0.2458 0.7723 0.9082 1
Li Li3 1 0.4914 0.2406 0.3203 1
Li Li4 1 0.5059 0.7258 0.1886 1
Li Li5 1 0.5219 0.7418 0.6649 1
Li Li6 1 0.7534 0.9574 0.7294 1
Li Li7 1 0.9897 0.2757 0.8164 1
V V8 1 0.0007 0.0040 0.0026 1
V V9 1 0.0030 0.5001 0.0008 1
V V10 1 0.4939 0.0022 0.4957 1
V V11 1 0.4976 0.4970 0.5007 1
V V12 1 0.4992 0.0053 0.0025 1
V V13 1 0.5050 0.4931 0.9953 1
V V14 1 0.9979 0.5018 0.5013 1
V V15 1 0.9992 0.9965 0.4984 1
P P16 1 0.2429 0.0388 0.7429 1
P P17 1 0.2496 0.2406 0.0789 1
P P18 1 0.2501 0.7389 0.4241 1
P P19 1 0.2594 0.5351 0.7609 1
P P20 1 0.7448 0.7615 0.9250 1
P P21 1 0.7481 0.4682 0.2417 1
P P22 1 0.7510 0.9660 0.2570 1
P P23 1 0.7530 0.2602 0.5726 1
O O24 1 0.0463 0.6804 0.4729 1
O O25 1 0.0482 0.9789 0.6776 1
O O26 1 0.0551 0.1821 0.0144 1
O O27 1 0.0607 0.4796 0.8244 1
O O28 1 0.2276 0.1757 0.7555 1
O O29 1 0.2420 0.2373 0.2160 1
O O30 1 0.2496 0.8811 0.4684 1
O O31 1 0.2501 0.4898 0.6234 1
O O32 1 0.2502 0.9752 0.8770 1
O O33 1 0.2510 0.3819 0.0334 1
O O34 1 0.2608 0.7375 0.2862 1
O O35 1 0.2735 0.6764 0.7615 1
O O36 1 0.4442 0.9848 0.6772 1
O O37 1 0.4454 0.6816 0.4890 1
O O38 1 0.4519 0.1805 0.0260 1
O O39 1 0.4556 0.4755 0.8219 1
O O40 1 0.5480 0.8169 0.9930 1
O O41 1 0.5519 0.3157 0.5092 1
O O42 1 0.5531 0.0247 0.3190 1
O O43 1 0.5539 0.5253 0.1744 1
O O44 1 0.7294 0.7829 0.7900 1
O O45 1 0.7434 0.5193 0.3770 1
O O46 1 0.7490 0.1163 0.5295 1
O O47 1 0.7500 0.3270 0.2486 1
O O48 1 0.7508 0.8248 0.2494 1
O O49 1 0.7510 0.6193 0.9625 1
O O50 1 0.7534 0.0167 0.1207 1
O O51 1 0.7624 0.2660 0.7071 1
O O52 1 0.9449 0.5281 0.1785 1
O O53 1 0.9468 0.3177 0.5042 1
O O54 1 0.9471 0.0217 0.3210 1
O O55 1 0.9501 0.8170 0.9822 1
F F56 1 0.2427 0.1175 0.4791 1
F F57 1 0.2473 0.4600 0.3925 1
F F58 1 0.2501 0.9611 0.1086 1
F F59 1 0.2548 0.6208 0.0142 1
F F60 1 0.7407 0.8840 0.5234 1
F F61 1 0.7459 0.5371 0.6091 1
F F62 1 0.7506 0.0350 0.8875 1
F F63 1 0.7618 0.3822 0.9868 1
] | 1.68 | 0.061 | 0.4174 | 0.0635 |
MP | LiZnAs | data_[Li4Zn4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.9785]
_cell_length_b [5.9785]
_cell_length_c [5.9785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiZnAs]
_chemical_formula_sum '[Li4 Zn4 As4]'
_cell_volume [213.6837]
_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 0.2500 0.2500 1
Zn Zn1 4 0.2500 0.2500 0.7500 1
As As2 4 0.0000 0.0000 0.0000 1
] | 0.552 | 0.0 | 0.2187 | 0.0 |
MP | Na5CrP2(O4F)2 | data_[Na15Cr3P6O24F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [10.7158]
_cell_length_b [10.7158]
_cell_length_c [6.7664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Na5CrP2(O4F)2]
_chemical_formula_sum '[Na15 Cr3 P6 O24 F6]'
_cell_volume [672.8799]
_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
[
Na Na0 6 0.1442 0.3160 0.2399 1
Na Na1 3 0.0000 0.5000 0.5000 1
Na Na2 2 0.3333 0.6667 0.4274 1
Na Na3 2 0.3333 0.6667 0.9843 1
Na Na4 1 0.0000 0.0000 0.0000 1
Na Na5 1 0.0000 0.0000 0.5000 1
Cr Cr6 3 0.0000 0.5000 0.0000 1
P P7 6 0.1827 0.3686 0.7493 1
O O8 6 0.0751 0.6526 0.7879 1
O O9 6 0.0950 0.2020 0.7544 1
O O10 6 0.1371 0.4332 0.9259 1
O O11 6 0.1709 0.4306 0.5501 1
F F12 6 0.1414 0.6228 0.2015 1
] | 3.168 | 0.0 | 0.5612 | 0.0 |
MP | Er3Sb4Au3 | data_[Er12Sb16Au12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.9089]
_cell_length_b [9.9089]
_cell_length_c [9.9089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Er3Sb4Au3]
_chemical_formula_sum '[Er12 Sb16 Au12]'
_cell_volume [972.9088]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 12 0.0000 0.2500 0.8750 1
Sb Sb1 16 0.0878 0.4122 0.5878 1
Au Au2 12 0.0000 0.2500 0.3750 1
] | 0.612 | 0.02 | 0.2337 | 0.0264 |
MP | Cs3Mo4P3O16 | data_[Cs3Mo4P3O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [7.8688]
_cell_length_b [7.8688]
_cell_length_c [7.8688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Cs3Mo4P3O16]
_chemical_formula_sum '[Cs3 Mo4 P3 O16]'
_cell_volume [487.2197]
_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
[
Cs Cs0 3 0.0000 0.0000 0.5000 1
Mo Mo1 4 0.3819 0.3819 0.3819 1
P P2 3 0.0000 0.5000 0.5000 1
O O3 12 0.1107 0.3835 0.3835 1
O O4 4 0.3571 0.3571 0.6429 1
] | 0.088 | 0.201 | 0.0584 | 0.1566 |
MP | LiCuPO4 | data_[Li4Cu4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.1258]
_cell_length_b [8.8910]
_cell_length_c [7.9538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9063]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiCuPO4]
_chemical_formula_sum '[Li4 Cu4 P4 O16]'
_cell_volume [359.8526]
_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 0.0860 0.0971 0.5173 1
Cu Cu1 4 0.0954 0.3345 0.1920 1
P P2 4 0.0243 0.3611 0.8008 1
O O3 4 0.3212 0.3801 0.8171 1
O O4 4 0.3739 0.0129 0.7554 1
O O5 4 0.4132 0.1986 0.4646 1
O O6 4 0.4283 0.2566 0.1612 1
] | 0.233 | 0.104 | 0.1209 | 0.0957 |
MP | GeCN2 | data_[Ge4C4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3456]
_cell_length_b [5.1453]
_cell_length_c [8.7355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GeCN2]
_chemical_formula_sum '[Ge4 C4 N8]'
_cell_volume [285.2163]
_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
[
Ge Ge0 4 0.1232 0.7500 0.8680 1
C C1 4 0.1928 0.7500 0.2954 1
N N2 8 0.1848 0.5121 0.2912 1
] | 0.884 | 0.25 | 0.293 | 0.1834 |
MP | Ba5Fe3W2O15 | data_[Ba20Fe12W8O60]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [12.9745]
_cell_length_b [12.9745]
_cell_length_c [8.2457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Ba5Fe3W2O15]
_chemical_formula_sum '[Ba20 Fe12 W8 O60]'
_cell_volume [1388.0553]
_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 16 0.0973 0.1939 0.2425 1
Ba Ba1 4 0.0000 0.5000 0.2500 1
Fe Fe2 8 0.1008 0.7040 0.0000 1
Fe Fe3 2 0.0000 0.0000 0.0000 1
Fe Fe4 2 0.0000 0.0000 0.5000 1
W W5 8 0.0994 0.7000 0.5000 1
O O6 16 0.0995 0.6993 0.2617 1
O O7 8 0.0454 0.3481 0.5000 1
O O8 8 0.0501 0.8488 0.0000 1
O O9 8 0.0513 0.8441 0.5000 1
O O10 8 0.0566 0.3537 0.0000 1
O O11 8 0.2424 0.7490 0.5000 1
O O12 4 0.0000 0.0000 0.2600 1
] | 0.181 | 0.017 | 0.1005 | 0.0232 |
MP | K2TiSi3(HO5)2 | data_[K8Ti4Si12H8O40]
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
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.2306]
_cell_length_b [10.0348]
_cell_length_c [13.1301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [K2TiSi3(HO5)2]
_chemical_formula_sum '[K8 Ti4 Si12 H8 O40]'
_cell_volume [952.6912]
_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 0.1481 0.7907 0.6352 1
K K1 4 0.2057 0.9354 0.9216 1
Ti Ti2 4 0.2407 0.4529 0.7101 1
Si Si3 4 0.0081 0.8223 0.1748 1
Si Si4 4 0.0809 0.1417 0.6685 1
Si Si5 4 0.2319 0.5372 0.9520 1
H H6 4 0.0296 0.8465 0.3838 1
H H7 4 0.1663 0.7278 0.4064 1
O O8 4 0.0124 0.5595 0.7381 1
O O9 4 0.0199 0.5994 0.9404 1
O O10 4 0.0518 0.6648 0.1911 1
O O11 4 0.0716 0.3013 0.6890 1
O O12 4 0.0986 0.3866 0.2278 1
O O13 4 0.1215 0.8147 0.4346 1
O O14 4 0.1235 0.3377 0.4273 1
O O15 4 0.2018 0.9054 0.1505 1
O O16 4 0.2275 0.5117 0.5672 1
O O17 4 0.2440 0.5768 0.3638 1
] | 3.125 | 0.0 | 0.5579 | 0.0 |
MP | Mo3W(Se3S)2 | data_[Mo3W1Se6S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.2913]
_cell_length_b [3.2913]
_cell_length_c [36.8569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mo3W(Se3S)2]
_chemical_formula_sum '[Mo3 W1 Se6 S2]'
_cell_volume [345.7706]
_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
[
Mo Mo0 1 0.0000 0.0000 0.0939 1
Mo Mo1 1 0.3333 0.6667 0.2818 1
Mo Mo2 1 0.3333 0.6667 0.6576 1
W W3 1 0.0000 0.0000 0.4696 1
Se Se4 1 0.0000 0.0000 0.6119 1
Se Se5 1 0.0000 0.0000 0.7033 1
Se Se6 1 0.3333 0.6667 0.0482 1
Se Se7 1 0.3333 0.6667 0.1396 1
Se Se8 1 0.3333 0.6667 0.4237 1
Se Se9 1 0.3333 0.6667 0.5156 1
S S10 1 0.0000 0.0000 0.2402 1
S S11 1 0.0000 0.0000 0.3234 1
] | 0.337 | 0.073 | 0.157 | 0.0729 |
MP | Ba20Cd4Hg99 | data_[Ba80Cd16Hg396]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [24.3165]
_cell_length_b [24.3165]
_cell_length_c [24.3165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Ba20Cd4Hg99]
_chemical_formula_sum '[Ba80 Cd16 Hg396]'
_cell_volume [14378.1667]
_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 24 0.0000 0.0000 0.1840 1
Ba Ba1 24 0.0534 0.2500 0.7500 1
Ba Ba2 16 0.0958 0.0958 0.4042 1
Ba Ba3 16 0.1576 0.1576 0.1576 1
Cd Cd4 16 0.1239 0.1239 0.8761 1
Hg Hg5 96 0.0331 0.1224 0.2634 1
Hg Hg6 48 0.0050 0.1469 0.1469 1
Hg Hg7 48 0.0463 0.1388 0.6388 1
Hg Hg8 48 0.1002 0.1002 0.7602 1
Hg Hg9 48 0.1181 0.2066 0.2934 1
Hg Hg10 24 0.0000 0.0000 0.3253 1
Hg Hg11 16 0.0458 0.0458 0.5458 1
Hg Hg12 16 0.0494 0.0494 0.9506 1
Hg Hg13 16 0.0736 0.0736 0.0736 1
Hg Hg14 16 0.1738 0.1738 0.6738 1
Hg Hg15 16 0.2012 0.2012 0.7988 1
Hg Hg16 4 0.2500 0.2500 0.2500 1
] | 0.142 | 0.001 | 0.0839 | 0.0024 |
MP | VH10(CO5)2 | data_[V4H40C8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
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 [7.2294]
_cell_length_b [8.9290]
_cell_length_c [14.1308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VH10(CO5)2]
_chemical_formula_sum '[V4 H40 C8 O40]'
_cell_volume [908.4858]
_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
[
V V0 4 0.3118 0.2317 0.9889 1
H H1 4 0.0103 0.5473 0.7565 1
H H2 4 0.0381 0.7486 0.9542 1
H H3 4 0.0502 0.6930 0.5650 1
H H4 4 0.1044 0.6010 0.2545 1
H H5 4 0.1648 0.0978 0.3484 1
H H6 4 0.2004 0.0274 0.6204 1
H H7 4 0.2364 0.5326 0.6407 1
H H8 4 0.2648 0.6936 0.6858 1
H H9 4 0.3120 0.5428 0.0388 1
H H10 4 0.3800 0.1363 0.3287 1
C C11 4 0.3465 0.7444 0.3960 1
C C12 4 0.4938 0.6888 0.3309 1
O O13 4 0.0308 0.2424 0.9879 1
O O14 4 0.0427 0.5332 0.2064 1
O O15 4 0.1692 0.6234 0.6578 1
O O16 4 0.1803 0.7497 0.8647 1
O O17 4 0.2852 0.0512 0.5711 1
O O18 4 0.2928 0.1188 0.3789 1
O O19 4 0.3243 0.0756 0.9296 1
O O20 4 0.3462 0.1562 0.1260 1
O O21 4 0.4123 0.7192 0.9810 1
O O22 4 0.4525 0.6782 0.2433 1
] | 2.934 | 0.05 | 0.543 | 0.0544 |
MP | CaMg14CrO16 | data_[Ca1Mg14Cr1O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.3296]
_cell_length_b [8.5740]
_cell_length_c [8.6954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [CaMg14CrO16]
_chemical_formula_sum '[Ca1 Mg14 Cr1 O16]'
_cell_volume [322.7935]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Mg Mg1 4 0.0000 0.2537 0.2559 1
Mg Mg2 2 0.5000 0.0000 0.2564 1
Mg Mg3 2 0.5000 0.2508 0.5000 1
Mg Mg4 2 0.5000 0.2549 0.0000 1
Mg Mg5 2 0.5000 0.5000 0.2537 1
Mg Mg6 1 0.0000 0.0000 0.5000 1
Mg Mg7 1 0.0000 0.5000 0.5000 1
Cr Cr8 1 0.0000 0.5000 0.0000 1
O O9 4 0.5000 0.2502 0.2494 1
O O10 2 0.0000 0.0000 0.2631 1
O O11 2 0.0000 0.2500 0.5000 1
O O12 2 0.0000 0.2620 0.0000 1
O O13 2 0.0000 0.5000 0.2648 1
O O14 1 0.5000 0.0000 0.0000 1
O O15 1 0.5000 0.0000 0.5000 1
O O16 1 0.5000 0.5000 0.0000 1
O O17 1 0.5000 0.5000 0.5000 1
] | 1.065 | 0.055 | 0.3264 | 0.0585 |
MP | Nd2MgS4 | data_[Nd8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.3512]
_cell_length_b [8.3512]
_cell_length_c [8.8152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Nd2MgS4]
_chemical_formula_sum '[Nd8 Mg4 S16]'
_cell_volume [614.7920]
_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 0.1321 0.2500 0.6250 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
S S2 16 0.0686 0.1984 0.3079 1
] | 2.073 | 0.083 | 0.4631 | 0.0805 |
MP | Y3Si2ClO8 | data_[Y12Si8Cl4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.9169]
_cell_length_b [17.9202]
_cell_length_c [6.2455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y3Si2ClO8]
_chemical_formula_sum '[Y12 Si8 Cl4 O32]'
_cell_volume [774.1409]
_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 0.0145 0.0902 0.1276 1
Y Y1 4 0.2063 0.7500 0.3849 1
Si Si2 8 0.0238 0.0998 0.6213 1
Cl Cl3 4 0.0422 0.2500 0.2364 1
O O4 8 0.0122 0.0307 0.7902 1
O O5 8 0.0341 0.1761 0.7749 1
O O6 8 0.1672 0.6181 0.5316 1
O O7 8 0.1970 0.0949 0.4454 1
] | 4.703 | 0.008 | 0.6578 | 0.0128 |
MP | Mg3B7ClO13 | data_[Mg24B56Cl8O104]
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
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43c]
_cell_length_a [12.1720]
_cell_length_b [12.1720]
_cell_length_c [12.1720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [219]
_chemical_formula_structural [Mg3B7ClO13]
_chemical_formula_sum '[Mg24 B56 Cl8 O104]'
_cell_volume [1803.3750]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 24 0.0000 0.0000 0.2500 1
B B1 32 0.1694 0.1694 0.1694 1
B B2 24 0.0000 0.2500 0.2500 1
Cl Cl3 8 0.0000 0.0000 0.0000 1
O O4 96 0.0689 0.2293 0.1523 1
O O5 8 0.2500 0.2500 0.2500 1
] | 5.931 | 0.01 | 0.7161 | 0.0152 |
MP | LiMnPO4 | data_[Li4Mn4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.1046]
_cell_length_b [8.2466]
_cell_length_c [5.2876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiMnPO4]
_chemical_formula_sum '[Li4 Mn4 P4 O16]'
_cell_volume [309.7963]
_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 0.2473 0.0540 0.2176 1
Mn Mn1 4 0.0233 0.7434 0.2364 1
P P2 4 0.2137 0.9067 0.7231 1
O O3 4 0.0298 0.0029 0.6874 1
O O4 4 0.1364 0.5141 0.3545 1
O O5 4 0.1850 0.7529 0.8904 1
O O6 4 0.2226 0.3472 0.9518 1
] | 3.614 | 0.059 | 0.593 | 0.0618 |
MP | RbVPO5 | data_[Rb4V4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.7520]
_cell_length_b [8.0206]
_cell_length_c [8.5208]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [RbVPO5]
_chemical_formula_sum '[Rb4 V4 P4 O20]'
_cell_volume [529.7806]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1203 0.4537 0.2298 1
V V1 4 0.1128 0.0358 0.8773 1
P P2 4 0.1246 0.1791 0.5973 1
O O3 4 0.0195 0.5693 0.8245 1
O O4 4 0.0623 0.3581 0.5668 1
O O5 4 0.0691 0.1698 0.0168 1
O O6 4 0.1871 0.1065 0.4386 1
O O7 4 0.2323 0.8329 0.2266 1
] | 3.009 | 0.0 | 0.5489 | 0.0 |
MP | KLu(MoO4)2 | data_[K4Lu4Mo8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Lu 1.2700 1.7500 1.0010
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.0857]
_cell_length_b [18.4754]
_cell_length_c [8.0009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [KLu(MoO4)2]
_chemical_formula_sum '[K4 Lu4 Mo8 O32]'
_cell_volume [751.7706]
_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 0.0000 0.2290 0.7500 1
Lu Lu1 4 0.0000 0.0059 0.2500 1
Mo Mo2 8 0.0225 0.4002 0.0154 1
O O3 8 0.0994 0.3115 0.4766 1
O O4 8 0.2361 0.4028 0.8363 1
O O5 8 0.2438 0.0344 0.0066 1
O O6 8 0.2456 0.4096 0.1926 1
] | 3.55 | 0.016 | 0.5886 | 0.0221 |
MP | Li2AgF4 | data_[Li8Ag4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.3060]
_cell_length_b [5.9959]
_cell_length_c [5.1367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4298]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2AgF4]
_chemical_formula_sum '[Li8 Ag4 F16]'
_cell_volume [333.9960]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1274 0.2500 1
Li Li1 4 0.0000 0.3823 0.7500 1
Ag Ag2 4 0.2500 0.2500 0.0000 1
F F3 8 0.1024 0.3721 0.1395 1
F F4 8 0.1075 0.1248 0.6684 1
] | 0.433 | 0.035 | 0.1863 | 0.0411 |
MP | K4TiSn3(PO5)4 | data_[K8Ti2Sn6P8O40]
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
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.5880]
_cell_length_b [10.8677]
_cell_length_c [13.2816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0583]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K4TiSn3(PO5)4]
_chemical_formula_sum '[K8 Ti2 Sn6 P8 O40]'
_cell_volume [950.9065]
_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 0.1953 0.5609 0.6100 1
K K1 2 0.2226 0.8029 0.3746 1
K K2 2 0.2766 0.8022 0.8788 1
K K3 2 0.3028 0.5600 0.1055 1
Ti Ti4 2 0.0025 0.9991 0.1306 1
Sn Sn5 2 0.2478 0.2494 0.2503 1
Sn Sn6 2 0.2571 0.2490 0.7547 1
Sn Sn7 2 0.4985 0.9993 0.6273 1
P P8 2 0.0021 0.0016 0.6765 1
P P9 2 0.1551 0.2498 0.9995 1
P P10 2 0.3387 0.2497 0.4997 1
P P11 2 0.4979 0.0018 0.1770 1
O O12 2 0.0121 0.1386 0.0159 1
O O13 2 0.0258 0.3676 0.9834 1
O O14 2 0.0261 0.1256 0.2229 1
O O15 2 0.0279 0.1152 0.7467 1
O O16 2 0.0286 0.3908 0.2511 1
O O17 2 0.0415 0.3812 0.7732 1
O O18 2 0.1820 0.5251 0.3940 1
O O19 2 0.1851 0.9782 0.6065 1
O O20 2 0.1981 0.2267 0.4080 1
O O21 2 0.2013 0.2707 0.5931 1
O O22 2 0.2967 0.2723 0.0924 1
O O23 2 0.3011 0.2248 0.9094 1
O O24 2 0.3051 0.9810 0.1127 1
O O25 2 0.3137 0.5228 0.8904 1
O O26 2 0.4688 0.3739 0.2641 1
O O27 2 0.4713 0.3913 0.7498 1
O O28 2 0.4739 0.1148 0.2485 1
O O29 2 0.4752 0.3665 0.4877 1
O O30 2 0.4872 0.1389 0.5132 1
O O31 2 0.4885 0.1360 0.7290 1
] | 3.304 | 0.0 | 0.5713 | 0.0 |
MP | GdMn2O5 | data_[Gd4Mn8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.4448]
_cell_length_b [8.6318]
_cell_length_c [5.8030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [GdMn2O5]
_chemical_formula_sum '[Gd4 Mn8 O20]'
_cell_volume [372.9137]
_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 0.1398 0.1715 0.0000 1
Mn Mn1 4 0.0000 0.5000 0.2550 1
Mn Mn2 4 0.0895 0.8498 0.5000 1
O O3 8 0.1028 0.7070 0.2429 1
O O4 4 0.0000 0.0000 0.2721 1
O O5 4 0.1520 0.4349 0.5000 1
O O6 4 0.1616 0.4451 0.0000 1
] | 1.158 | 0.0 | 0.3422 | 0.0 |
MP | TeW2Se3 | data_[Te2W4Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.3807]
_cell_length_b [3.3807]
_cell_length_c [38.5506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TeW2Se3]
_chemical_formula_sum '[Te2 W4 Se6]'
_cell_volume [381.5805]
_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
[
Te Te0 1 0.3333 0.6667 0.4206 1
Te Te1 1 0.3333 0.6667 0.5187 1
W W2 1 0.0000 0.0000 0.0939 1
W W3 1 0.0000 0.0000 0.4697 1
W W4 1 0.3333 0.6667 0.2818 1
W W5 1 0.3333 0.6667 0.6576 1
Se Se6 1 0.0000 0.0000 0.2387 1
Se Se7 1 0.0000 0.0000 0.3249 1
Se Se8 1 0.0000 0.0000 0.6144 1
Se Se9 1 0.0000 0.0000 0.7007 1
Se Se10 1 0.3333 0.6667 0.0508 1
Se Se11 1 0.3333 0.6667 0.1370 1
] | 0.764 | 0.1 | 0.2683 | 0.0929 |
MP | Ba9Ge23O57 | data_[Ba36Ge92O228]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [20.5248]
_cell_length_b [11.8867]
_cell_length_c [19.5111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba9Ge23O57]
_chemical_formula_sum '[Ba36 Ge92 O228]'
_cell_volume [4760.1855]
_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 0.1523 0.1527 0.0296 1
Ba Ba1 8 0.1583 0.1583 0.4483 1
Ba Ba2 8 0.1607 0.1612 0.2380 1
Ba Ba3 4 0.0000 0.3054 0.5302 1
Ba Ba4 4 0.0000 0.3163 0.9483 1
Ba Ba5 4 0.0000 0.3222 0.7378 1
Ge Ge6 8 0.0759 0.4140 0.3500 1
Ge Ge7 8 0.0775 0.4075 0.1089 1
Ge Ge8 8 0.0811 0.0812 0.6459 1
Ge Ge9 8 0.0833 0.0823 0.8561 1
Ge Ge10 8 0.1650 0.3199 0.6087 1
Ge Ge11 8 0.1667 0.4998 0.9771 1
Ge Ge12 8 0.1667 0.4999 0.7274 1
Ge Ge13 8 0.1685 0.3202 0.8500 1
Ge Ge14 8 0.2425 0.0879 0.6088 1
Ge Ge15 8 0.2450 0.0931 0.8497 1
Ge Ge16 4 0.0000 0.0002 0.5019 1
Ge Ge17 4 0.0000 0.1622 0.1454 1
Ge Ge18 4 0.0000 0.1668 0.3573 1
O O19 8 0.0643 0.2796 0.3856 1
O O20 8 0.0660 0.0659 0.9491 1
O O21 8 0.0674 0.0675 0.1680 1
O O22 8 0.0698 0.2705 0.1423 1
O O23 8 0.0709 0.0703 0.5519 1
O O24 8 0.0721 0.0735 0.3389 1
O O25 8 0.0899 0.4950 0.9212 1
O O26 8 0.0914 0.4845 0.6690 1
O O27 8 0.1000 0.2401 0.6415 1
O O28 8 0.1016 0.1081 0.7623 1
O O29 8 0.1072 0.2356 0.8861 1
O O30 8 0.1260 0.3853 0.0338 1
O O31 8 0.1264 0.3906 0.7838 1
O O32 8 0.1298 0.3818 0.5337 1
O O33 8 0.1320 0.3849 0.2837 1
O O34 8 0.1702 0.0312 0.6430 1
O O35 8 0.1716 0.0427 0.8846 1
O O36 8 0.1964 0.3794 0.1689 1
O O37 8 0.2027 0.3826 0.4212 1
O O38 8 0.2074 0.3875 0.9209 1
O O39 8 0.2121 0.3949 0.6689 1
O O40 8 0.2249 0.2249 0.5705 1
O O41 8 0.2351 0.2352 0.8175 1
O O42 8 0.2418 0.4949 0.7833 1
O O43 8 0.2447 0.4960 0.0338 1
O O44 4 0.0000 0.1333 0.4504 1
O O45 4 0.0000 0.1344 0.6691 1
O O46 4 0.0000 0.1417 0.0515 1
O O47 4 0.0000 0.1437 0.8356 1
O O48 4 0.0000 0.2043 0.2623 1
O O49 4 0.0000 0.4495 0.0705 1
O O50 4 0.0000 0.4705 0.3175 1
] | 0.021 | 0.054 | 0.019 | 0.0577 |
MP | BeF2 | data_[Be3F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [4.8080]
_cell_length_b [4.8080]
_cell_length_c [5.2625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [BeF2]
_chemical_formula_sum '[Be3 F6]'
_cell_volume [105.3552]
_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
[
Be Be0 3 0.0000 0.4716 0.6667 1
F F1 6 0.1522 0.7357 0.4558 1
] | 8.32 | 0.0 | 0.8025 | 0.0 |
MP | TcOF4 | data_[Tc6O6F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tc 1.9000 1.3500 0.7417
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.3069]
_cell_length_b [9.3069]
_cell_length_c [8.2890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [TcOF4]
_chemical_formula_sum '[Tc6 O6 F24]'
_cell_volume [621.7974]
_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
[
Tc Tc0 6 0.0663 0.3961 0.2500 1
O O1 6 0.1373 0.6826 0.7500 1
F F2 12 0.1223 0.4212 0.0303 1
F F3 6 0.0940 0.2117 0.2500 1
F F4 6 0.1468 0.6310 0.2500 1
] | 0.993 | 0.0 | 0.3136 | 0.0 |
MP | K6ZnS4 | data_[K12Zn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.8859]
_cell_length_b [9.8859]
_cell_length_c [7.6953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [K6ZnS4]
_chemical_formula_sum '[K12 Zn2 S8]'
_cell_volume [651.3115]
_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 6 0.0563 0.5282 0.1345 1
K K1 6 0.1467 0.2934 0.4546 1
Zn Zn2 2 0.3333 0.6667 0.7495 1
S S3 6 0.1976 0.3952 0.8478 1
S S4 2 0.3333 0.6667 0.4328 1
] | 1.971 | 0.0 | 0.4519 | 0.0 |
MP | Ba3Zr6BeCl18 | data_[Ba18Zr36Be6Cl108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Zr 1.3300 1.5500 0.8600
Be 1.5700 1.0500 0.5900
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [9.8562]
_cell_length_b [9.8562]
_cell_length_c [53.5142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba3Zr6BeCl18]
_chemical_formula_sum '[Ba18 Zr36 Be6 Cl108]'
_cell_volume [4502.1682]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 12 0.0000 0.0000 0.1114 1
Ba Ba1 6 0.0000 0.0000 0.2500 1
Zr Zr2 36 0.0166 0.2035 0.9749 1
Be Be3 6 0.0000 0.0000 0.0000 1
Cl Cl4 36 0.0178 0.8024 0.5568 1
Cl Cl5 36 0.0247 0.4415 0.9474 1
Cl Cl6 36 0.0929 0.5680 0.8323 1
] | 1.014 | 0.0 | 0.3174 | 0.0 |
MP | K2Dy4Cu4S9 | data_[K4Dy8Cu8S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Dy 1.2200 1.7500 1.1310
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7728]
_cell_length_b [3.9520]
_cell_length_c [15.9220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Dy4Cu4S9]
_chemical_formula_sum '[K4 Dy8 Cu8 S18]'
_cell_volume [815.6563]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0271 0.0000 0.2694 1
Dy Dy1 4 0.1536 0.5000 0.5563 1
Dy Dy2 4 0.2353 0.0000 0.1026 1
Cu Cu3 4 0.0673 0.5000 0.9625 1
Cu Cu4 4 0.2442 0.0000 0.7304 1
S S5 4 0.1115 0.5000 0.1247 1
S S6 4 0.1347 0.0000 0.9259 1
S S7 4 0.1526 0.5000 0.7204 1
S S8 4 0.1984 0.5000 0.3982 1
S S9 2 0.0000 0.0000 0.5000 1
] | 0.88 | 0.0 | 0.2922 | 0.0 |
MP | SiO2 | data_[Si32O64]
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 [C222_1]
_cell_length_a [8.8892]
_cell_length_b [11.3276]
_cell_length_c [17.6048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si32 O64]'
_cell_volume [1772.6789]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0871 0.1422 0.8611 1
Si Si1 8 0.2029 0.1262 0.3751 1
Si Si2 8 0.2239 0.1040 0.7089 1
Si Si3 4 0.0000 0.2289 0.2500 1
Si Si4 4 0.0314 0.0000 0.5000 1
O O5 8 0.0582 0.1499 0.3207 1
O O6 8 0.0782 0.0632 0.9380 1
O O7 8 0.0846 0.1720 0.6664 1
O O8 8 0.1373 0.3057 0.2166 1
O O9 8 0.1396 0.0993 0.4604 1
O O10 8 0.1702 0.0648 0.7946 1
O O11 8 0.1798 0.2636 0.8775 1
O O12 8 0.2158 0.4914 0.8401 1
] | 5.828 | 0.036 | 0.7117 | 0.042 |
MP | Y3Sb5O12 | data_[Y12Sb20O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [10.8978]
_cell_length_b [10.8978]
_cell_length_c [10.8978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Y3Sb5O12]
_chemical_formula_sum '[Y12 Sb20 O48]'
_cell_volume [1294.2350]
_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 12 0.0000 0.2500 0.5000 1
Sb Sb1 12 0.0000 0.0000 0.2832 1
Sb Sb2 8 0.2424 0.2424 0.7576 1
O O3 24 0.1004 0.1004 0.6030 1
O O4 24 0.1392 0.1392 0.3396 1
] | 3.177 | 0.0 | 0.5619 | 0.0 |
MP | ZnGa4S7 | data_[Zn2Ga8S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [15.3887]
_cell_length_b [6.5220]
_cell_length_c [6.1496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [ZnGa4S7]
_chemical_formula_sum '[Zn2 Ga8 S14]'
_cell_volume [617.2050]
_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 2 0.0000 0.3342 0.9234 1
Ga Ga1 4 0.1268 0.1403 0.6007 1
Ga Ga2 4 0.2430 0.6651 0.5996 1
S S3 4 0.1222 0.8181 0.4821 1
S S4 4 0.1300 0.1772 0.9841 1
S S5 4 0.2489 0.3265 0.4820 1
S S6 2 0.0000 0.3310 0.5358 1
] | 2.114 | 0.107 | 0.4675 | 0.0978 |
MP | EuZrO3 | data_[Eu4Zr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9076]
_cell_length_b [8.2442]
_cell_length_c [5.7946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [EuZrO3]
_chemical_formula_sum '[Eu4 Zr4 O12]'
_cell_volume [282.2160]
_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
[
Eu Eu0 4 0.0444 0.2500 0.0125 1
Zr Zr1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2107 0.5500 0.7909 1
O O3 4 0.0277 0.7500 0.4068 1
] | 0.187 | 0.0 | 0.103 | 0.0 |
MP | CaMnAl4SiP3(HO4)5 | data_[Ca4Mn4Al16Si4P12H20O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
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 [C2/m]
_cell_length_a [17.3417]
_cell_length_b [11.5862]
_cell_length_c [7.3968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4952]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaMnAl4SiP3(HO4)5]
_chemical_formula_sum '[Ca4 Mn4 Al16 Si4 P12 H20 O80]'
_cell_volume [1362.9882]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2566 0.0000 1
Mn Mn1 4 0.2145 0.5000 0.9472 1
Al Al2 8 0.1184 0.1290 0.7685 1
Al Al3 8 0.1314 0.3668 0.4972 1
Si Si4 4 0.0504 0.0000 0.3352 1
P P5 8 0.2093 0.2536 0.1954 1
P P6 4 0.0341 0.5000 0.7666 1
H H7 8 0.0471 0.2074 0.4527 1
H H8 4 0.1357 0.0000 0.0547 1
H H9 4 0.1793 0.5000 0.3103 1
H H10 4 0.1858 0.0000 0.3593 1
O O11 8 0.0049 0.1175 0.7525 1
O O12 8 0.0222 0.3908 0.2821 1
O O13 8 0.0885 0.2412 0.5770 1
O O14 8 0.1390 0.2295 0.9884 1
O O15 8 0.1625 0.2752 0.3294 1
O O16 8 0.2306 0.3526 0.7373 1
O O17 8 0.2383 0.1385 0.8129 1
O O18 4 0.0933 0.5000 0.6451 1
O O19 4 0.0949 0.0000 0.5788 1
O O20 4 0.0965 0.5000 0.9825 1
O O21 4 0.1281 0.0000 0.2580 1
O O22 4 0.1519 0.0000 0.9379 1
O O23 4 0.1777 0.5000 0.4401 1
] | 4.887 | 0.017 | 0.6674 | 0.0232 |
MP | Zn2SiO4 | data_[Zn8Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.4378]
_cell_length_b [6.0991]
_cell_length_c [4.8497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Zn2SiO4]
_chemical_formula_sum '[Zn8 Si4 O16]'
_cell_volume [308.7392]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.2200 0.7500 0.4850 1
Si Si2 4 0.0961 0.2500 0.4260 1
O O3 8 0.1644 0.0337 0.2798 1
O O4 4 0.0510 0.7500 0.7161 1
O O5 4 0.0937 0.2500 0.7639 1
] | 2.854 | 0.083 | 0.5364 | 0.0805 |
MP | BaNaZr2F11 | data_[Ba8Na8Zr16F88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [8.3798]
_cell_length_b [8.3798]
_cell_length_c [23.9989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [BaNaZr2F11]
_chemical_formula_sum '[Ba8 Na8 Zr16 F88]'
_cell_volume [1685.2310]
_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 8 0.0000 0.0000 0.4119 1
Na Na1 8 0.0000 0.0000 0.1151 1
Zr Zr2 16 0.1379 0.2147 0.2505 1
F F3 16 0.0696 0.2033 0.0488 1
F F4 16 0.0723 0.2112 0.9488 1
F F5 16 0.1129 0.8190 0.8262 1
F F6 16 0.1136 0.3123 0.5783 1
F F7 16 0.1191 0.3103 0.7506 1
F F8 8 0.0000 0.0000 0.2518 1
] | 5.699 | 0.003 | 0.7061 | 0.0058 |
MP | CoSb(CO)3 | data_[Co16Sb16C48O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [15.1306]
_cell_length_b [15.1306]
_cell_length_c [10.8812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [CoSb(CO)3]
_chemical_formula_sum '[Co16 Sb16 C48 O48]'
_cell_volume [2491.0933]
_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
[
Co Co0 16 0.0000 0.1398 0.8626 1
Sb Sb1 16 0.0000 0.1055 0.1044 1
C C2 32 0.0896 0.2129 0.8827 1
C C3 16 0.0000 0.1240 0.7016 1
O O4 32 0.1443 0.2337 0.3586 1
O O5 16 0.0000 0.1223 0.5950 1
] | 1.334 | 0.373 | 0.3698 | 0.2429 |
MP | CaB2H10O9 | data_[Ca2B4H20O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
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 [P-1]
_cell_length_a [6.5290]
_cell_length_b [7.8264]
_cell_length_c [8.1325]
_cell_angle_alpha [69.0715]
_cell_angle_beta [68.4350]
_cell_angle_gamma [73.7884]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaB2H10O9]
_chemical_formula_sum '[Ca2 B4 H20 O18]'
_cell_volume [355.7031]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.4046 0.9974 0.7640 1
B B1 2 0.1502 0.0025 0.2074 1
B B2 2 0.3757 0.6793 0.1581 1
H H3 2 0.0069 0.8224 0.9927 1
H H4 2 0.0892 0.2314 0.2997 1
H H5 2 0.1020 0.0753 0.5573 1
H H6 2 0.1218 0.5196 0.3074 1
H H7 2 0.1949 0.5695 0.5226 1
H H8 2 0.2377 0.5085 0.7258 1
H H9 2 0.2902 0.3053 0.9511 1
H H10 2 0.3240 0.5995 0.9600 1
H H11 2 0.3513 0.7472 0.5775 1
H H12 2 0.4093 0.3265 0.3958 1
O O13 2 0.0683 0.0584 0.6904 1
O O14 2 0.1396 0.5922 0.6476 1
O O15 2 0.1459 0.1189 0.0159 1
O O16 2 0.1975 0.1140 0.3024 1
O O17 2 0.2596 0.5342 0.3200 1
O O18 2 0.2945 0.7149 0.9970 1
O O19 2 0.3467 0.8549 0.1943 1
O O20 2 0.3820 0.4054 0.8793 1
O O21 2 0.4901 0.7908 0.5564 1
] | 5.252 | 0.008 | 0.6855 | 0.0128 |
MP | KCdP3H8O13 | data_[K4Cd4P12H32O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cd 1.6900 1.5500 1.0900
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 [7.5435]
_cell_length_b [11.5104]
_cell_length_c [14.5998]
_cell_angle_alpha [82.2043]
_cell_angle_beta [89.5064]
_cell_angle_gamma [82.3030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KCdP3H8O13]
_chemical_formula_sum '[K4 Cd4 P12 H32 O52]'
_cell_volume [1244.5919]
_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 2 0.0269 0.3178 0.3074 1
K K1 2 0.4973 0.6612 0.0579 1
Cd Cd2 2 0.2545 0.7522 0.2618 1
Cd Cd3 2 0.3731 0.8578 0.7379 1
P P4 2 0.0018 0.8724 0.8949 1
P P5 2 0.0150 0.2858 0.9269 1
P P6 2 0.1425 0.0885 0.8216 1
P P7 2 0.3353 0.4089 0.6749 1
P P8 2 0.4626 0.2164 0.5629 1
P P9 2 0.4919 0.6238 0.6120 1
H H10 2 0.0180 0.6039 0.3477 1
H H11 2 0.0835 0.7357 0.4694 1
H H12 2 0.0885 0.1823 0.5078 1
H H13 2 0.1519 0.4087 0.0808 1
H H14 2 0.1569 0.8907 0.5595 1
H H15 2 0.1820 0.5002 0.1488 1
H H16 2 0.2054 0.5201 0.9129 1
H H17 2 0.2078 0.5476 0.3864 1
H H18 2 0.2529 0.6477 0.8846 1
H H19 2 0.2666 0.0032 0.5662 1
H H20 2 0.3071 0.9524 0.1220 1
H H21 2 0.3581 0.1834 0.1244 1
H H22 2 0.3675 0.1051 0.4040 1
H H23 2 0.3688 0.0001 0.3450 1
H H24 2 0.3824 0.3095 0.1480 1
H H25 2 0.4932 0.9009 0.1658 1
O O26 2 0.0016 0.1217 0.7478 1
O O27 2 0.0353 0.7902 0.5129 1
O O28 2 0.0729 0.8007 0.9939 1
O O29 2 0.0800 0.9943 0.9041 1
O O30 2 0.1032 0.8113 0.8209 1
O O31 2 0.1214 0.3680 0.9666 1
O O32 2 0.1293 0.6255 0.3751 1
O O33 2 0.1388 0.6642 0.1387 1
O O34 2 0.1483 0.4498 0.7022 1
O O35 2 0.1624 0.1960 0.8794 1
O O36 2 0.1933 0.4147 0.1439 1
O O37 2 0.1983 0.1033 0.1076 1
O O38 2 0.2165 0.9356 0.6012 1
O O39 2 0.2957 0.5719 0.9213 1
O O40 2 0.3085 0.4032 0.3789 1
O O41 2 0.3200 0.3061 0.6107 1
O O42 2 0.3292 0.0422 0.7934 1
O O43 2 0.3526 0.1397 0.5172 1
O O44 2 0.3702 0.0873 0.3393 1
O O45 2 0.3816 0.6812 0.6842 1
O O46 2 0.3827 0.8757 0.1424 1
O O47 2 0.3941 0.8434 0.3685 1
O O48 2 0.4074 0.5057 0.5971 1
O O49 2 0.4361 0.6999 0.5117 1
O O50 2 0.4533 0.2340 0.1340 1
O O51 2 0.4767 0.3685 0.7494 1
] | 4.63 | 0.031 | 0.6539 | 0.0374 |
MP | Li4Co13O28 | data_[Li4Co13O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4474]
_cell_length_b [8.2259]
_cell_length_c [8.5155]
_cell_angle_alpha [100.7084]
_cell_angle_beta [104.5328]
_cell_angle_gamma [105.4735]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Co13O28]
_chemical_formula_sum '[Li4 Co13 O28]'
_cell_volume [468.4777]
_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 0.0809 0.7328 0.7937 1
Li Li1 1 0.1979 0.1463 0.3287 1
Li Li2 1 0.7780 0.8647 0.6527 1
Li Li3 1 0.9985 0.4947 0.0101 1
Co Co4 1 0.0717 0.2090 0.7905 1
Co Co5 1 0.1443 0.4313 0.5741 1
Co Co6 1 0.2211 0.6533 0.3644 1
Co Co7 1 0.2858 0.8620 0.1425 1
Co Co8 1 0.3563 0.0768 0.9366 1
Co Co9 1 0.4308 0.2944 0.7216 1
Co Co10 1 0.5010 0.5013 0.5013 1
Co Co11 1 0.5689 0.7055 0.2776 1
Co Co12 1 0.6463 0.9247 0.0681 1
Co Co13 1 0.7175 0.1402 0.8627 1
Co Co14 1 0.7786 0.3481 0.6361 1
Co Co15 1 0.8528 0.5628 0.4208 1
Co Co16 1 0.9293 0.7873 0.2064 1
O O17 1 0.0240 0.7532 0.0278 1
O O18 1 0.0500 0.4347 0.7636 1
O O19 1 0.0935 0.9967 0.7974 1
O O20 1 0.1252 0.6518 0.5527 1
O O21 1 0.1609 0.2128 0.5965 1
O O22 1 0.2021 0.8712 0.3365 1
O O23 1 0.2295 0.4253 0.3840 1
O O24 1 0.2954 0.6352 0.1693 1
O O25 1 0.2963 0.0801 0.1332 1
O O26 1 0.3425 0.2973 0.9104 1
O O27 1 0.3668 0.8518 0.9480 1
O O28 1 0.4122 0.5108 0.6918 1
O O29 1 0.4434 0.0748 0.7452 1
O O30 1 0.4952 0.7247 0.4770 1
O O31 1 0.5072 0.2775 0.5242 1
O O32 1 0.5598 0.9263 0.2552 1
O O33 1 0.5862 0.4884 0.3084 1
O O34 1 0.6315 0.1481 0.0497 1
O O35 1 0.6559 0.7028 0.0875 1
O O36 1 0.7056 0.9216 0.8674 1
O O37 1 0.7060 0.3657 0.8340 1
O O38 1 0.7785 0.5785 0.6197 1
O O39 1 0.7961 0.1266 0.6652 1
O O40 1 0.8395 0.7842 0.4008 1
O O41 1 0.8707 0.3452 0.4514 1
O O42 1 0.9054 0.9961 0.1992 1
O O43 1 0.9512 0.5657 0.2374 1
O O44 1 0.9805 0.2430 0.9674 1
] | 0.46 | 0.049 | 0.194 | 0.0535 |
MP | CaTiO3 | data_[Ca6Ti6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.3410]
_cell_length_b [5.3410]
_cell_length_c [15.1737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [CaTiO3]
_chemical_formula_sum '[Ca6 Ti6 O18]'
_cell_volume [374.8602]
_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
[
Ca Ca0 6 0.0000 0.0000 0.3633 1
Ti Ti1 6 0.0000 0.0000 0.1492 1
O O2 18 0.0097 0.3984 0.4251 1
] | 3.571 | 0.028 | 0.5901 | 0.0345 |
MP | Hg2SO4 | data_[Hg4S2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.3480]
_cell_length_b [4.6561]
_cell_length_c [8.6850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7613]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [Hg2SO4]
_chemical_formula_sum '[Hg4 S2 O8]'
_cell_volume [256.4029]
_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
[
Hg Hg0 4 0.1913 0.0713 0.4732 1
S S1 2 0.5000 0.4281 0.2500 1
O O2 4 0.3038 0.4050 0.7362 1
O O3 4 0.4946 0.2317 0.3916 1
] | 1.992 | 0.0 | 0.4543 | 0.0 |
MP | LiCrSi3O8 | data_[Li2Cr2Si6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
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 [7.1258]
_cell_length_b [7.1422]
_cell_length_c [7.5641]
_cell_angle_alpha [117.4820]
_cell_angle_beta [105.5051]
_cell_angle_gamma [100.6498]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCrSi3O8]
_chemical_formula_sum '[Li2 Cr2 Si6 O16]'
_cell_volume [306.9681]
_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 0.3654 0.9977 0.1906 1
Cr Cr1 2 0.0499 0.9216 0.7880 1
Si Si2 2 0.1819 0.8346 0.4535 1
Si Si3 2 0.2404 0.5257 0.7887 1
Si Si4 2 0.3167 0.4352 0.1766 1
O O5 2 0.0428 0.3124 0.5573 1
O O6 2 0.1478 0.9412 0.3063 1
O O7 2 0.1765 0.1828 0.1107 1
O O8 2 0.1985 0.7577 0.8834 1
O O9 2 0.2636 0.4520 0.9644 1
O O10 2 0.2943 0.6482 0.3701 1
O O11 2 0.2951 0.0084 0.7158 1
O O12 2 0.4413 0.5421 0.7268 1
] | 2.711 | 0.082 | 0.5244 | 0.0798 |
MP | CaMgNiH4 | data_[Ca4Mg4Ni4H16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.7214]
_cell_length_b [6.7214]
_cell_length_c [6.7214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [CaMgNiH4]
_chemical_formula_sum '[Ca4 Mg4 Ni4 H16]'
_cell_volume [303.6597]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1735 0.6735 0.8265 1
Mg Mg1 4 0.1620 0.8380 0.3380 1
Ni Ni2 4 0.0472 0.0472 0.0472 1
H H3 12 0.0501 0.5640 0.2379 1
H H4 4 0.0897 0.4103 0.5897 1
] | 1.873 | 0.0 | 0.4408 | 0.0 |
MP | CS2 | data_[C4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [7.2916]
_cell_length_b [5.9886]
_cell_length_c [9.8513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [CS2]
_chemical_formula_sum '[C4 S8]'
_cell_volume [430.1703]
_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
[
C C0 4 0.0000 0.0000 0.0000 1
S S1 8 0.0000 0.1815 0.1131 1
] | 3.432 | 0.226 | 0.5804 | 0.1705 |
MP | ScCoTe | data_[Sc4Co4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0788]
_cell_length_b [6.0788]
_cell_length_c [6.0788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ScCoTe]
_chemical_formula_sum '[Sc4 Co4 Te4]'
_cell_volume [224.6249]
_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
[
Sc Sc0 4 0.0000 0.0000 0.0000 1
Co Co1 4 0.2500 0.2500 0.2500 1
Te Te2 4 0.0000 0.0000 0.5000 1
] | 0.868 | 0.009 | 0.2898 | 0.014 |
MP | Sr4Cl6O | data_[Sr8Cl12O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [9.5762]
_cell_length_b [9.5762]
_cell_length_c [7.3066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Sr4Cl6O]
_chemical_formula_sum '[Sr8 Cl12 O2]'
_cell_volume [580.2697]
_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
[
Sr Sr0 6 0.1970 0.3941 0.8957 1
Sr Sr1 2 0.3333 0.6667 0.3263 1
Cl Cl2 6 0.0696 0.5348 0.6081 1
Cl Cl3 6 0.1414 0.2828 0.2841 1
O O4 2 0.3333 0.6667 0.0013 1
] | 4.559 | 0.0 | 0.6501 | 0.0 |
MP | BaNaSb | data_[Ba4Na4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.5525]
_cell_length_b [7.5525]
_cell_length_c [7.5525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BaNaSb]
_chemical_formula_sum '[Ba4 Na4 Sb4]'
_cell_volume [430.7996]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.5000 1
Na Na1 4 0.2500 0.2500 0.2500 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
] | 0.423 | 0.119 | 0.1834 | 0.106 |
MP | CsEr2Cl7 | data_[Cs4Er8Cl28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.3545]
_cell_length_b [7.0272]
_cell_length_c [12.6080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsEr2Cl7]
_chemical_formula_sum '[Cs4 Er8 Cl28]'
_cell_volume [1271.7958]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0408 0.2500 0.8041 1
Er Er1 4 0.2390 0.2500 0.4599 1
Er Er2 4 0.2493 0.7500 0.6562 1
Cl Cl3 8 0.1314 0.0092 0.5747 1
Cl Cl4 8 0.1416 0.0099 0.0404 1
Cl Cl5 8 0.1800 0.0154 0.3061 1
Cl Cl6 4 0.1180 0.7500 0.8112 1
] | 4.588 | 0.0 | 0.6517 | 0.0 |
MP | SrFeO2F | data_[Sr4Fe4O8F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
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 [8.0590]
_cell_length_b [7.8630]
_cell_length_c [5.7000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrFeO2F]
_chemical_formula_sum '[Sr4 Fe4 O8 F4]'
_cell_volume [256.9732]
_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 0.2461 0.5000 0.5120 1
Fe Fe1 4 0.2500 0.2500 0.0000 1
O O2 4 0.0000 0.2316 0.0000 1
O O3 4 0.1881 0.5000 0.9062 1
F F4 4 0.0000 0.2001 0.5000 1
] | 0.663 | 0.155 | 0.2458 | 0.1293 |
MP | Mg4H2O5 | data_[Mg4H2O5]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.0590]
_cell_length_b [3.0590]
_cell_length_c [12.1899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg4H2O5]
_chemical_formula_sum '[Mg4 H2 O5]'
_cell_volume [98.7869]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.3015 1
Mg Mg1 2 0.3333 0.6667 0.1002 1
H H2 2 0.3333 0.6667 0.4685 1
O O3 2 0.3333 0.6667 0.3890 1
O O4 2 0.3333 0.6667 0.7994 1
O O5 1 0.0000 0.0000 0.0000 1
] | 4.005 | 0.014 | 0.6181 | 0.0199 |
MP | Ag3PSe4 | data_[Ag6P2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.2161]
_cell_length_b [7.2607]
_cell_length_c [6.9360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ag3PSe4]
_chemical_formula_sum '[Ag6 P2 Se8]'
_cell_volume [413.7702]
_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
[
Ag Ag0 4 0.2385 0.1878 0.5141 1
Ag Ag1 2 0.0000 0.3560 0.9838 1
P P2 2 0.0000 0.6828 0.4958 1
Se Se3 4 0.2259 0.8349 0.3923 1
Se Se4 2 0.0000 0.3952 0.3727 1
Se Se5 2 0.0000 0.6895 0.8209 1
] | 0.174 | 0.006 | 0.0977 | 0.0101 |
MP | LaV3O9 | data_[La2V6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.0722]
_cell_length_b [9.6308]
_cell_length_c [7.5162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LaV3O9]
_chemical_formula_sum '[La2 V6 O18]'
_cell_volume [361.7987]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0853 0.7500 0.0009 1
V V1 4 0.4400 0.0725 0.3007 1
V V2 2 0.2625 0.2500 0.6526 1
O O3 4 0.2190 0.5122 0.1459 1
O O4 4 0.2867 0.6108 0.7860 1
O O5 4 0.3873 0.0919 0.5601 1
O O6 2 0.0670 0.7500 0.3495 1
O O7 2 0.2769 0.2500 0.2736 1
O O8 2 0.3825 0.2500 0.8777 1
] | 2.571 | 0.025 | 0.512 | 0.0315 |
MP | Li2Cr(Si2O5)2 | data_[Li4Cr2Si8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
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 [6.9397]
_cell_length_b [7.6103]
_cell_length_c [9.7064]
_cell_angle_alpha [100.5340]
_cell_angle_beta [102.0810]
_cell_angle_gamma [116.6164]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2Cr(Si2O5)2]
_chemical_formula_sum '[Li4 Cr2 Si8 O20]'
_cell_volume [425.1319]
_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 0.2229 0.6861 0.5712 1
Li Li1 2 0.3821 0.2510 0.0519 1
Cr Cr2 2 0.2383 0.2863 0.4290 1
Si Si3 2 0.0977 0.7209 0.8538 1
Si Si4 2 0.1930 0.3884 0.7616 1
Si Si5 2 0.2424 0.9481 0.1843 1
Si Si6 2 0.3969 0.6500 0.2591 1
O O7 2 0.0078 0.2030 0.8059 1
O O8 2 0.0756 0.7812 0.7047 1
O O9 2 0.1181 0.3813 0.5915 1
O O10 2 0.1476 0.4578 0.1437 1
O O11 2 0.2132 0.9231 0.0050 1
O O12 2 0.2671 0.6193 0.8734 1
O O13 2 0.3410 0.1900 0.2579 1
O O14 2 0.4168 0.8711 0.2515 1
O O15 2 0.4272 0.3787 0.8228 1
O O16 2 0.4483 0.6459 0.4277 1
] | 2.763 | 0.048 | 0.5288 | 0.0526 |
MP | Na2Zn2S3 | data_[Na4Zn4S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0190]
_cell_length_b [7.0696]
_cell_length_c [7.0421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0720]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Zn2S3]
_chemical_formula_sum '[Na4 Zn4 S6]'
_cell_volume [308.3268]
_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 0.1449 0.1630 0.4013 1
Zn Zn1 4 0.3412 0.6177 0.5690 1
S S2 4 0.3647 0.5939 0.2413 1
S S3 2 0.0000 0.0000 0.0000 1
] | 2.589 | 0.038 | 0.5137 | 0.0438 |
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