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 | BaThO3 | data_[Ba4Th4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4512]
_cell_length_b [9.0526]
_cell_length_c [6.3884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaThO3]
_chemical_formula_sum '[Ba4 Th4 O12]'
_cell_volume [373.0814]
_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 0.0324 0.2500 0.9890 1
Th Th1 4 0.0000 0.0000 0.5000 1
O O2 8 0.2150 0.5500 0.2155 1
O O3 4 0.0302 0.7500 0.5913 1
] | 4.047 | 0.0 | 0.6206 | 0.0 |
MP | Y2PtPb | data_[Y4Pt2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Pt 2.2800 1.3500 0.8050
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.9028]
_cell_length_b [13.1274]
_cell_length_c [18.5625]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Y2PtPb]
_chemical_formula_sum '[Y4 Pt2 Pb2]'
_cell_volume [2656.7888]
_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 4 0.2368 0.0000 0.0000 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
Pb Pb2 2 0.0000 0.5000 0.5000 1
] | 0.109 | 2.564 | 0.0688 | 0.7376 |
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 [C2]
_cell_length_a [9.8834]
_cell_length_b [4.9960]
_cell_length_c [6.6803]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8168]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiMnPO4]
_chemical_formula_sum '[Li4 Mn4 P4 O16]'
_cell_volume [318.8903]
_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 0.0000 0.9385 0.5000 1
Li Li1 2 0.0000 0.9676 0.0000 1
Mn Mn2 4 0.1460 0.5015 0.7263 1
P P3 4 0.1747 0.5075 0.2293 1
O O4 4 0.0823 0.6083 0.3747 1
O O5 4 0.1349 0.6546 0.0193 1
O O6 4 0.1546 0.2006 0.2052 1
O O7 4 0.1680 0.0825 0.6719 1
] | 3.373 | 0.069 | 0.5763 | 0.0698 |
MP | Ca2AlH10IO8 | data_[Ca2Al1H10I1O8]
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
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8101]
_cell_length_b [5.8212]
_cell_length_c [9.8232]
_cell_angle_alpha [91.6402]
_cell_angle_beta [104.9388]
_cell_angle_gamma [119.3728]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca2AlH10IO8]
_chemical_formula_sum '[Ca2 Al1 H10 I1 O8]'
_cell_volume [274.9571]
_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 0.3726 0.6908 0.0582 1
Ca Ca1 1 0.6386 0.3205 0.9404 1
Al Al2 1 0.0063 0.0047 0.0006 1
H H3 1 0.0021 0.2826 0.2034 1
H H4 1 0.0948 0.2732 0.7967 1
H H5 1 0.3261 0.1017 0.6210 1
H H6 1 0.4456 0.1897 0.2065 1
H H7 1 0.5302 0.6642 0.3770 1
H H8 1 0.5619 0.8175 0.7943 1
H H9 1 0.6203 0.3379 0.6252 1
H H10 1 0.6586 0.9710 0.3720 1
H H11 1 0.9058 0.7358 0.2062 1
H H12 1 0.9933 0.7173 0.7949 1
I I13 1 0.9570 0.5321 0.4984 1
O O14 1 0.0190 0.2937 0.1080 1
O O15 1 0.1911 0.2751 0.8940 1
O O16 1 0.3791 0.0989 0.1077 1
O O17 1 0.4926 0.2604 0.6834 1
O O18 1 0.5124 0.7900 0.3179 1
O O19 1 0.6358 0.9141 0.8924 1
O O20 1 0.8190 0.7353 0.1073 1
O O21 1 0.9981 0.7168 0.8945 1
] | 3.777 | 0.0 | 0.6037 | 0.0 |
MP | Ba3(IrN2)2 | data_[Ba12Ir8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ir 2.2000 1.3500 0.7650
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [6.6854]
_cell_length_b [10.1195]
_cell_length_c [10.3364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [Ba3(IrN2)2]
_chemical_formula_sum '[Ba12 Ir8 N16]'
_cell_volume [699.2870]
_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 0.1087 0.1611 0.5808 1
Ba Ba1 4 0.2500 0.0000 0.9001 1
Ir Ir2 4 0.0881 0.2500 0.2500 1
Ir Ir3 4 0.2500 0.0000 0.2238 1
N N4 8 0.0143 0.0815 0.3308 1
N N5 8 0.1013 0.6275 0.3736 1
] | 0.122 | 0.299 | 0.0749 | 0.2083 |
MP | Ga3Ru | data_[Ga12Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.5270]
_cell_length_b [6.5270]
_cell_length_c [6.8065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ga3Ru]
_chemical_formula_sum '[Ga12 Ru4]'
_cell_volume [289.9726]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 8 0.1550 0.1550 0.2646 1
Ga Ga1 4 0.0000 0.5000 0.0000 1
Ru Ru2 4 0.1594 0.8406 0.5000 1
] | 0.379 | 0.0 | 0.1702 | 0.0 |
MP | BePbF4 | data_[Be4Pb4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9922]
_cell_length_b [5.4101]
_cell_length_c [7.2995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BePbF4]
_chemical_formula_sum '[Be4 Pb4 F16]'
_cell_volume [355.1095]
_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
[
Be Be0 4 0.1312 0.2500 0.7452 1
Pb Pb1 4 0.1708 0.2500 0.2230 1
F F2 8 0.0482 0.0049 0.7865 1
F F3 4 0.1905 0.2500 0.5443 1
F F4 4 0.2277 0.7500 0.3703 1
] | 5.204 | 0.041 | 0.6832 | 0.0465 |
MP | KGaAs2O7 | data_[K2Ga2As4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3892]
_cell_length_b [6.4828]
_cell_length_c [8.3541]
_cell_angle_alpha [96.5254]
_cell_angle_beta [103.9001]
_cell_angle_gamma [103.6969]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KGaAs2O7]
_chemical_formula_sum '[K2 Ga2 As4 O14]'
_cell_volume [320.9594]
_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 1 0.0000 0.5000 0.0000 1
K K1 1 0.0000 0.5000 0.5000 1
Ga Ga2 2 0.3751 0.1911 0.7249 1
As As3 2 0.1748 0.9662 0.3103 1
As As4 2 0.4825 0.7458 0.8347 1
O O5 2 0.0906 0.1973 0.7812 1
O O6 2 0.2072 0.1529 0.4799 1
O O7 2 0.2308 0.1159 0.1473 1
O O8 2 0.3092 0.8753 0.7216 1
O O9 2 0.3347 0.7883 0.3302 1
O O10 2 0.4260 0.5011 0.7127 1
O O11 2 0.4451 0.7372 0.0289 1
] | 2.683 | 0.0 | 0.5219 | 0.0 |
MP | Al2P3H9(CO3)3 | data_[Al8P12H36C12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
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 [P31c]
_cell_length_a [14.2831]
_cell_length_b [14.2831]
_cell_length_c [8.7072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Al2P3H9(CO3)3]
_chemical_formula_sum '[Al8 P12 H36 C12 O36]'
_cell_volume [1538.3344]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 6 0.0970 0.4938 0.5585 1
Al Al1 2 0.3333 0.6667 0.9909 1
P P2 6 0.1347 0.4833 0.2003 1
P P3 6 0.1893 0.7185 0.7321 1
H H4 6 0.0392 0.7045 0.8735 1
H H5 6 0.0622 0.7811 0.7013 1
H H6 6 0.1356 0.3245 0.2895 1
H H7 6 0.1485 0.8416 0.8638 1
H H8 6 0.1644 0.7842 0.1196 1
H H9 6 0.1764 0.7330 0.3004 1
C C10 6 0.1015 0.7662 0.7990 1
C C11 6 0.1936 0.3994 0.2308 1
O O12 6 0.0288 0.4125 0.1089 1
O O13 6 0.1039 0.5099 0.3590 1
O O14 6 0.1146 0.6124 0.6443 1
O O15 6 0.1980 0.4648 0.6130 1
O O16 6 0.2103 0.5862 0.1166 1
O O17 6 0.2475 0.7049 0.8666 1
] | 4.735 | 0.003 | 0.6595 | 0.0058 |
MP | Al3Pb5F19 | data_[Al12Pb20F76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [14.4884]
_cell_length_b [14.4884]
_cell_length_c [7.3090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Al3Pb5F19]
_chemical_formula_sum '[Al12 Pb20 F76]'
_cell_volume [1534.2730]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1582 0.3248 0.0000 1
Al Al1 4 0.0000 0.0000 0.2471 1
Pb Pb2 8 0.0582 0.2193 0.5000 1
Pb Pb3 8 0.0833 0.7586 0.0000 1
Pb Pb4 4 0.0000 0.5000 0.2500 1
F F5 16 0.0491 0.8844 0.2536 1
F F6 16 0.0930 0.7000 0.3271 1
F F7 16 0.1070 0.2502 0.1729 1
F F8 8 0.0474 0.3889 0.0000 1
F F9 8 0.0797 0.3786 0.5000 1
F F10 8 0.2356 0.2428 0.5000 1
F F11 2 0.0000 0.0000 0.0000 1
F F12 2 0.0000 0.0000 0.5000 1
] | 5.011 | 0.009 | 0.6737 | 0.014 |
MP | Hg3(SBr)2 | data_[Hg24S16Br16]
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
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.6894]
_cell_length_b [9.5339]
_cell_length_c [10.6178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.1033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hg3(SBr)2]
_chemical_formula_sum '[Hg24 S16 Br16]'
_cell_volume [1698.9433]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 8 0.0727 0.2666 0.2941 1
Hg Hg1 8 0.1304 0.2631 0.0041 1
Hg Hg2 4 0.0750 0.0000 0.7284 1
Hg Hg3 4 0.2158 0.0000 0.2841 1
S S4 8 0.0678 0.2551 0.7489 1
S S5 8 0.1945 0.2548 0.2595 1
Br Br6 4 0.1176 0.0000 0.4863 1
Br Br7 4 0.1191 0.5000 0.4958 1
Br Br8 4 0.2498 0.0000 0.0035 1
Br Br9 2 0.0000 0.0000 0.0000 1
Br Br10 2 0.0000 0.5000 0.0000 1
] | 1.487 | 0.0 | 0.3919 | 0.0 |
MP | CsHSeO4 | data_[Cs4H4Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.1563]
_cell_length_b [8.6862]
_cell_length_c [7.9640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4840]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsHSeO4]
_chemical_formula_sum '[Cs4 H4 Se4 O16]'
_cell_volume [528.5508]
_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 0.2939 0.1252 0.7937 1
H H1 4 0.1104 0.7076 0.0384 1
Se Se2 4 0.2442 0.6276 0.7793 1
O O3 4 0.0652 0.7121 0.6070 1
O O4 4 0.1478 0.5724 0.9235 1
O O5 4 0.3157 0.0205 0.1953 1
O O6 4 0.3929 0.7364 0.3584 1
] | 3.644 | 0.0 | 0.595 | 0.0 |
MP | KFe2P3(O4F3)2 | data_[K2Fe4P6O16F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Fe 1.8300 1.4000 0.8525
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-1]
_cell_length_a [7.3511]
_cell_length_b [7.7179]
_cell_length_c [10.5889]
_cell_angle_alpha [101.2661]
_cell_angle_beta [110.2822]
_cell_angle_gamma [90.4730]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KFe2P3(O4F3)2]
_chemical_formula_sum '[K2 Fe4 P6 O16 F12]'
_cell_volume [550.7689]
_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 0.2007 0.9274 0.1919 1
Fe Fe1 2 0.3456 0.6823 0.6680 1
Fe Fe2 1 0.0000 0.0000 0.5000 1
Fe Fe3 1 0.5000 0.5000 0.0000 1
P P4 2 0.0590 0.5790 0.8305 1
P P5 2 0.3215 0.0885 0.8205 1
P P6 2 0.3418 0.2748 0.4962 1
O O7 2 0.1148 0.6679 0.7355 1
O O8 2 0.1403 0.1154 0.7030 1
O O9 2 0.1983 0.1105 0.4438 1
O O10 2 0.2064 0.5090 0.9432 1
O O11 2 0.2659 0.4389 0.5586 1
O O12 2 0.4250 0.2976 0.3867 1
O O13 2 0.4290 0.9275 0.7883 1
O O14 2 0.4667 0.2501 0.8933 1
F F15 2 0.0566 0.2880 0.0986 1
F F16 2 0.1077 0.5699 0.2517 1
F F17 2 0.1650 0.7953 0.5252 1
F F18 2 0.2344 0.0499 0.9335 1
F F19 2 0.4800 0.7716 0.3806 1
F F20 2 0.4974 0.5863 0.8352 1
] | 2.431 | 0.0 | 0.4991 | 0.0 |
MP | BaMg30NiO32 | data_[Ba1Mg30Ni1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.6554]
_cell_length_b [8.6554]
_cell_length_c [8.6335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaMg30NiO32]
_chemical_formula_sum '[Ba1 Mg30 Ni1 O32]'
_cell_volume [646.7898]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.5000 1
Mg Mg1 8 0.0000 0.2576 0.2424 1
Mg Mg2 8 0.2508 0.5000 0.2488 1
Mg Mg3 4 0.2498 0.2498 0.0000 1
Mg Mg4 4 0.2575 0.2575 0.5000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.5000 0.5000 0.0000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Ni Ni9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2493 0.2493 0.2502 1
O O11 4 0.0000 0.2575 0.0000 1
O O12 4 0.0000 0.2788 0.5000 1
O O13 4 0.0000 0.5000 0.2445 1
O O14 4 0.2516 0.5000 0.0000 1
O O15 4 0.2558 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2215 1
O O17 2 0.5000 0.5000 0.2484 1
] | 3.078 | 0.077 | 0.5543 | 0.076 |
MP | NaMg30FeO32 | data_[Na1Mg30Fe1O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Mg 1.3100 1.5000 0.8600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [8.5187]
_cell_length_b [8.5187]
_cell_length_c [8.5336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaMg30FeO32]
_chemical_formula_sum '[Na1 Mg30 Fe1 O32]'
_cell_volume [619.2671]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.5000 0.5000 0.0000 1
Mg Mg1 8 0.0000 0.2504 0.2504 1
Mg Mg2 8 0.2519 0.5000 0.2492 1
Mg Mg3 4 0.2510 0.2510 0.5000 1
Mg Mg4 4 0.2529 0.2529 0.0000 1
Mg Mg5 2 0.0000 0.5000 0.0000 1
Mg Mg6 2 0.0000 0.5000 0.5000 1
Mg Mg7 1 0.0000 0.0000 0.5000 1
Mg Mg8 1 0.5000 0.5000 0.5000 1
Fe Fe9 1 0.0000 0.0000 0.0000 1
O O10 8 0.2492 0.2492 0.2492 1
O O11 4 0.0000 0.2349 0.0000 1
O O12 4 0.0000 0.2472 0.5000 1
O O13 4 0.0000 0.5000 0.2498 1
O O14 4 0.2346 0.5000 0.0000 1
O O15 4 0.2468 0.5000 0.5000 1
O O16 2 0.0000 0.0000 0.2428 1
O O17 2 0.5000 0.5000 0.2626 1
] | 3.069 | 0.015 | 0.5536 | 0.021 |
MP | NdClO2 | data_[Nd2Cl2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.1033]
_cell_length_b [4.3406]
_cell_length_c [6.5984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3481]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdClO2]
_chemical_formula_sum '[Nd2 Cl2 O4]'
_cell_volume [138.7331]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.1782 0.2500 0.3327 1
Cl Cl1 2 0.2138 0.2500 0.9130 1
O O2 2 0.2456 0.7500 0.5472 1
O O3 2 0.3831 0.7500 0.3769 1
] | 3.469 | 0.174 | 0.583 | 0.1408 |
MP | Fe3Co2Cu(PO4)6 | data_[Fe9Co6Cu3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
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 [R3]
_cell_length_a [8.6373]
_cell_length_b [8.6373]
_cell_length_c [20.2376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Fe3Co2Cu(PO4)6]
_chemical_formula_sum '[Fe9 Co6 Cu3 P18 O72]'
_cell_volume [1307.5142]
_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
[
Fe Fe0 3 0.0000 0.0000 0.1439 1
Fe Fe1 3 0.0000 0.0000 0.3547 1
Fe Fe2 3 0.0000 0.0000 0.6444 1
Co Co3 3 0.0000 0.0000 0.4993 1
Co Co4 3 0.0000 0.0000 0.9988 1
Cu Cu5 3 0.0000 0.0000 0.8548 1
P P6 9 0.0359 0.6673 0.9158 1
P P7 9 0.0376 0.3705 0.4172 1
O O8 9 0.0031 0.2048 0.8147 1
O O9 9 0.0086 0.1766 0.4270 1
O O10 9 0.0093 0.8053 0.3115 1
O O11 9 0.0134 0.8352 0.9279 1
O O12 9 0.1399 0.6774 0.8541 1
O O13 9 0.1425 0.4649 0.3556 1
O O14 9 0.1648 0.6756 0.2386 1
O O15 9 0.1663 0.4868 0.7389 1
] | 0.164 | 0.077 | 0.0935 | 0.076 |
MP | K2Li2FeO4 | data_[K8Li8Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5423]
_cell_length_b [9.1038]
_cell_length_c [11.2190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7337]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Li2FeO4]
_chemical_formula_sum '[K8 Li8 Fe4 O16]'
_cell_volume [529.4069]
_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 0.2332 0.7485 0.8673 1
K K1 4 0.2910 0.5006 0.6425 1
Li Li2 4 0.3598 0.5133 0.0738 1
Li Li3 4 0.3799 0.2466 0.8043 1
Fe Fe4 4 0.1094 0.2075 0.4463 1
O O5 4 0.2099 0.1212 0.9021 1
O O6 4 0.2455 0.7049 0.1211 1
O O7 4 0.2627 0.1908 0.6231 1
O O8 4 0.2801 0.0675 0.3829 1
] | 0.403 | 0.051 | 0.1775 | 0.0552 |
MP | Li2Co(Si2O5)2 | data_[Li8Co4Si16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9444]
_cell_length_b [9.9839]
_cell_length_c [14.8622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6631]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Co(Si2O5)2]
_chemical_formula_sum '[Li8 Co4 Si16 O40]'
_cell_volume [943.7859]
_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 0.0295 0.1407 0.4194 1
Li Li1 4 0.4548 0.5902 0.2612 1
Co Co2 4 0.2102 0.1355 0.6616 1
Si Si3 4 0.0852 0.0277 0.8317 1
Si Si4 4 0.2117 0.7342 0.4585 1
Si Si5 4 0.3340 0.5530 0.8377 1
Si Si6 4 0.3525 0.2266 0.3641 1
O O7 4 0.0211 0.6785 0.9653 1
O O8 4 0.1398 0.5808 0.4207 1
O O9 4 0.1704 0.5510 0.7209 1
O O10 4 0.1767 0.1769 0.8820 1
O O11 4 0.1844 0.5119 0.2532 1
O O12 4 0.2797 0.0784 0.3947 1
O O13 4 0.2982 0.6961 0.8815 1
O O14 4 0.3380 0.2189 0.2531 1
O O15 4 0.4116 0.7250 0.5647 1
O O16 4 0.4309 0.0272 0.6515 1
] | 3.24 | 0.078 | 0.5666 | 0.0768 |
MP | Li3Nb3TeO12 | data_[Li3Nb3Te1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1991]
_cell_length_b [5.5261]
_cell_length_c [7.6252]
_cell_angle_alpha [85.6265]
_cell_angle_beta [89.7769]
_cell_angle_gamma [89.7266]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Nb3TeO12]
_chemical_formula_sum '[Li3 Nb3 Te1 O12]'
_cell_volume [218.4361]
_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 0.0029 0.4985 0.7443 1
Li Li1 1 0.4939 0.9896 0.2509 1
Li Li2 1 0.5027 0.0021 0.7527 1
Nb Nb3 1 0.4913 0.5702 0.0338 1
Nb Nb4 1 0.4978 0.5598 0.5286 1
Nb Nb5 1 0.9982 0.0619 0.5285 1
Te Te6 1 0.0007 0.0814 0.0361 1
O O7 1 0.1299 0.1044 0.7991 1
O O8 1 0.1839 0.3985 0.5068 1
O O9 1 0.2076 0.8016 0.1087 1
O O10 1 0.3021 0.2724 0.1095 1
O O11 1 0.3219 0.9117 0.4924 1
O O12 1 0.3781 0.6074 0.7988 1
O O13 1 0.6010 0.6007 0.2915 1
O O14 1 0.6961 0.2792 0.6097 1
O O15 1 0.6963 0.9040 0.9838 1
O O16 1 0.8085 0.7832 0.6128 1
O O17 1 0.8168 0.3906 0.9794 1
O O18 1 0.8726 0.0853 0.2827 1
] | 2.06 | 0.018 | 0.4617 | 0.0243 |
MP | CsTi2Cl7 | data_[Cs2Ti4Cl14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ti 1.5400 1.4000 0.8517
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8112]
_cell_length_b [11.4158]
_cell_length_c [7.5820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8347]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsTi2Cl7]
_chemical_formula_sum '[Cs2 Ti4 Cl14]'
_cell_volume [587.4520]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0590 0.7500 0.3708 1
Ti Ti1 4 0.4170 0.6144 0.8741 1
Cl Cl2 4 0.2603 0.5047 0.6485 1
Cl Cl3 4 0.2794 0.0018 0.1057 1
Cl Cl4 2 0.1326 0.7500 0.8698 1
Cl Cl5 2 0.4398 0.2500 0.8953 1
Cl Cl6 2 0.4520 0.2500 0.3394 1
] | 0.289 | 0.0 | 0.141 | 0.0 |
MP | Ca7TiN6 | data_[Ca28Ti4N24]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.3311]
_cell_length_b [11.5166]
_cell_length_c [12.8152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ca7TiN6]
_chemical_formula_sum '[Ca28 Ti4 N24]'
_cell_volume [934.3933]
_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 16 0.1274 0.2219 0.1258 1
Ca Ca1 8 0.2220 0.5451 0.5000 1
Ca Ca2 4 0.0000 0.5000 0.2500 1
Ti Ti3 4 0.0000 0.0000 0.2500 1
N N4 16 0.1891 0.1053 0.3238 1
N N5 8 0.1110 0.3431 0.5000 1
] | 1.319 | 0.028 | 0.3676 | 0.0345 |
MP | Na2WO4 | data_[Na16W8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [9.2810]
_cell_length_b [9.2810]
_cell_length_c [9.2810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Na2WO4]
_chemical_formula_sum '[Na16 W8 O32]'
_cell_volume [799.4433]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.1250 0.1250 0.6250 1
W W1 8 0.0000 0.0000 0.0000 1
O O2 32 0.1134 0.1134 0.8866 1
] | 4.752 | 0.0 | 0.6604 | 0.0 |
MP | Sr2N | data_[Sr4N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [25.3026]
_cell_length_b [16.3781]
_cell_length_c [13.0538]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr2N]
_chemical_formula_sum '[Sr4 N2]'
_cell_volume [5262.0341]
_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 4 0.0379 0.5000 0.6717 1
N N1 2 0.0000 0.0000 0.0000 1
] | 0.111 | 3.27 | 0.0697 | 0.8204 |
MP | RbTaGeO5 | data_[Rb12Ta12Ge12O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.5412]
_cell_length_b [10.5304]
_cell_length_c [20.8960]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [RbTaGeO5]
_chemical_formula_sum '[Rb12 Ta12 Ge12 O60]'
_cell_volume [1659.3957]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2223 0.3865 0.0170 1
Rb Rb1 4 0.2402 0.3813 0.3492 1
Rb Rb2 4 0.2408 0.3146 0.6665 1
Ta Ta3 4 0.0127 0.7403 0.9998 1
Ta Ta4 4 0.2403 0.0145 0.0740 1
Ta Ta5 4 0.2461 0.9797 0.9002 1
Ge Ge6 4 0.0193 0.2540 0.8516 1
Ge Ge7 4 0.0640 0.7304 0.3521 1
Ge Ge8 4 0.2351 0.1164 0.2313 1
O O9 4 0.0311 0.1378 0.0879 1
O O10 4 0.0359 0.2086 0.2246 1
O O11 4 0.0445 0.0948 0.8701 1
O O12 4 0.0559 0.1260 0.4289 1
O O13 4 0.0612 0.1033 0.5625 1
O O14 4 0.0662 0.8889 0.3735 1
O O15 4 0.0724 0.8536 0.9253 1
O O16 4 0.0746 0.8756 0.0649 1
O O17 4 0.0898 0.8339 0.5869 1
O O18 4 0.0904 0.7684 0.7237 1
O O19 4 0.2222 0.3362 0.8356 1
O O20 4 0.2346 0.0614 0.9855 1
O O21 4 0.2375 0.3117 0.5015 1
O O22 4 0.2404 0.0887 0.3124 1
O O23 4 0.2462 0.9932 0.1751 1
] | 3.639 | 0.0 | 0.5946 | 0.0 |
MP | La12Mn11O36 | data_[La24Mn22O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9002]
_cell_length_b [23.5910]
_cell_length_c [11.1534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.4275]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [La12Mn11O36]
_chemical_formula_sum '[La24 Mn22 O72]'
_cell_volume [1484.4622]
_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 4 0.0296 0.2486 0.2610 1
La La1 4 0.0397 0.5811 0.7750 1
La La2 4 0.0433 0.5793 0.2595 1
La La3 4 0.4259 0.0774 0.7071 1
La La4 4 0.4698 0.7490 0.7301 1
La La5 4 0.4710 0.0818 0.2319 1
Mn Mn6 4 0.0057 0.6642 0.5027 1
Mn Mn7 4 0.0068 0.6686 0.0029 1
Mn Mn8 4 0.4931 0.1663 0.9967 1
Mn Mn9 4 0.4964 0.1664 0.5000 1
Mn Mn10 2 0.0000 0.0000 0.0000 1
Mn Mn11 2 0.5000 0.0000 0.0000 1
Mn Mn12 2 0.5000 0.0000 0.5000 1
O O13 4 0.0000 0.0909 0.5342 1
O O14 4 0.0213 0.7500 0.0502 1
O O15 4 0.0254 0.0815 0.0548 1
O O16 4 0.2063 0.0125 0.9555 1
O O17 4 0.2075 0.1520 0.9648 1
O O18 4 0.2092 0.1537 0.4630 1
O O19 4 0.2195 0.6804 0.4714 1
O O20 4 0.2234 0.6828 0.9707 1
O O21 4 0.2241 0.0133 0.4557 1
O O22 4 0.2729 0.1821 0.7479 1
O O23 4 0.2854 0.1811 0.2553 1
O O24 4 0.2891 0.6546 0.2545 1
O O25 4 0.2977 0.6516 0.7588 1
O O26 4 0.3027 0.5131 0.7572 1
O O27 4 0.3087 0.5135 0.2692 1
O O28 4 0.4778 0.5824 0.0285 1
O O29 4 0.4803 0.2495 0.0289 1
O O30 4 0.4950 0.5829 0.5372 1
] | 0.136 | 0.192 | 0.0813 | 0.1514 |
MP | Si3N4 | data_[Si12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [7.4150]
_cell_length_b [7.4150]
_cell_length_c [6.2511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [Si3N4]
_chemical_formula_sum '[Si12 N16]'
_cell_volume [297.6506]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 6 0.0644 0.8272 0.0309 1
Si Si1 6 0.1098 0.4894 0.7518 1
N N2 6 0.0395 0.3798 0.0204 1
N N3 6 0.0515 0.6962 0.7584 1
N N4 2 0.0000 0.0000 0.1813 1
N N5 2 0.0000 0.0000 0.3840 1
] | 2.354 | 0.707 | 0.4918 | 0.369 |
MP | CsSiI3 | data_[Cs3Si3I9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.4846]
_cell_length_b [8.4846]
_cell_length_c [11.0735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CsSiI3]
_chemical_formula_sum '[Cs3 Si3 I9]'
_cell_volume [690.3669]
_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
[
Cs Cs0 3 0.0000 0.0000 0.0010 1
Si Si1 3 0.0000 0.0000 0.4627 1
I I2 9 0.0183 0.5092 0.0110 1
] | 0.832 | 0.105 | 0.2826 | 0.0964 |
MP | Rb3AgO2 | data_[Rb48Ag16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [12.9965]
_cell_length_b [13.0342]
_cell_length_c [14.7504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Rb3AgO2]
_chemical_formula_sum '[Rb48 Ag16 O32]'
_cell_volume [2498.7125]
_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
[
Rb Rb0 4 0.0042 0.2110 0.7253 1
Rb Rb1 4 0.0106 0.5039 0.0751 1
Rb Rb2 4 0.0149 0.7005 0.4940 1
Rb Rb3 4 0.0219 0.7834 0.0046 1
Rb Rb4 4 0.0527 0.7486 0.2553 1
Rb Rb5 4 0.0622 0.9226 0.6309 1
Rb Rb6 4 0.1985 0.2004 0.3606 1
Rb Rb7 4 0.2034 0.3016 0.1444 1
Rb Rb8 4 0.2067 0.0117 0.0104 1
Rb Rb9 4 0.2168 0.4788 0.4912 1
Rb Rb10 4 0.2359 0.4560 0.7542 1
Rb Rb11 4 0.2450 0.9564 0.2632 1
Ag Ag12 4 0.0007 0.4898 0.6498 1
Ag Ag13 4 0.0008 0.4970 0.3242 1
Ag Ag14 4 0.2282 0.2336 0.5922 1
Ag Ag15 4 0.2333 0.2569 0.9205 1
O O16 4 0.1111 0.3846 0.3229 1
O O17 4 0.1112 0.1092 0.1775 1
O O18 4 0.1141 0.5981 0.6435 1
O O19 4 0.1143 0.8833 0.8378 1
O O20 4 0.1195 0.1203 0.5688 1
O O21 4 0.1233 0.3680 0.9424 1
O O22 4 0.1533 0.8539 0.4147 1
O O23 4 0.1608 0.6560 0.1065 1
] | 1.516 | 0.0 | 0.3958 | 0.0 |
MP | Ba8Ti3Nb4O24 | data_[Ba8Ti3Nb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.8547]
_cell_length_b [5.8547]
_cell_length_c [19.2015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ba8Ti3Nb4O24]
_chemical_formula_sum '[Ba8 Ti3 Nb4 O24]'
_cell_volume [570.0047]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0112 1
Ba Ba1 1 0.0000 0.0000 0.5011 1
Ba Ba2 1 0.3333 0.6667 0.1474 1
Ba Ba3 1 0.3333 0.6667 0.3745 1
Ba Ba4 1 0.3333 0.6667 0.7466 1
Ba Ba5 1 0.6667 0.3333 0.2463 1
Ba Ba6 1 0.6667 0.3333 0.6337 1
Ba Ba7 1 0.6667 0.3333 0.8615 1
Ti Ti8 1 0.0000 0.0000 0.6794 1
Ti Ti9 1 0.0000 0.0000 0.8202 1
Ti Ti10 1 0.3333 0.6667 0.5638 1
Nb Nb11 1 0.0000 0.0000 0.3048 1
Nb Nb12 1 0.3333 0.6667 0.9384 1
Nb Nb13 1 0.6667 0.3333 0.0663 1
Nb Nb14 1 0.6667 0.3333 0.4401 1
O O15 3 0.0029 0.5014 0.5033 1
O O16 3 0.0038 0.5019 0.9902 1
O O17 3 0.1650 0.3299 0.2606 1
O O18 3 0.1663 0.3327 0.8708 1
O O19 3 0.1690 0.3379 0.6223 1
O O20 3 0.2950 0.1475 0.7469 1
O O21 3 0.3399 0.1700 0.3823 1
O O22 3 0.3493 0.1746 0.1159 1
] | 1.969 | 0.018 | 0.4517 | 0.0243 |
MP | Li3V2F12 | data_[Li6V4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.0305]
_cell_length_b [8.8424]
_cell_length_c [9.7282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Li3V2F12]
_chemical_formula_sum '[Li6 V4 F24]'
_cell_volume [432.5467]
_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 0.0159 0.3928 0.8917 1
Li Li1 2 0.4965 0.1499 0.1177 1
Li Li2 2 0.9820 0.3150 0.6023 1
V V3 2 0.5027 0.4938 0.1330 1
V V4 2 0.9977 0.0072 0.8684 1
F F5 2 0.1149 0.1729 0.7744 1
F F6 2 0.1782 0.1145 0.2565 1
F F7 2 0.2141 0.4939 0.7505 1
F F8 2 0.2882 0.0185 0.9834 1
F F9 2 0.3209 0.3445 0.0202 1
F F10 2 0.3370 0.3516 0.5373 1
F F11 2 0.6479 0.3264 0.2170 1
F F12 2 0.7103 0.0034 0.2519 1
F F13 2 0.7107 0.3686 0.7412 1
F F14 2 0.7981 0.4911 0.5120 1
F F15 2 0.8227 0.1392 0.9786 1
F F16 2 0.8751 0.1484 0.4691 1
] | 0.68 | 0.028 | 0.2497 | 0.0345 |
MP | Li2Mn(SO4)2 | data_[Li4Mn2S4O16]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0559]
_cell_length_b [8.4358]
_cell_length_c [9.0341]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.9498]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2Mn(SO4)2]
_chemical_formula_sum '[Li4 Mn2 S4 O16]'
_cell_volume [330.4492]
_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 0.0211 0.1333 0.1043 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
S S2 4 0.3260 0.6965 0.7958 1
O O3 4 0.1750 0.5855 0.6487 1
O O4 4 0.1914 0.6406 0.2432 1
O O5 4 0.2749 0.6475 0.9379 1
O O6 4 0.3355 0.2005 0.6367 1
] | 3.579 | 0.0 | 0.5906 | 0.0 |
MP | K2SnHOF6 | data_[K32Sn16H16O16F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [13.9501]
_cell_length_b [17.9681]
_cell_length_c [12.4454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [K2SnHOF6]
_chemical_formula_sum '[K32 Sn16 H16 O16 F96]'
_cell_volume [3119.5243]
_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
[
K K0 16 0.0013 0.1255 0.6235 1
K K1 8 0.0000 0.0000 0.3445 1
K K2 8 0.0000 0.0000 0.9073 1
Sn Sn3 16 0.0328 0.2478 0.8745 1
H H4 16 0.0675 0.0509 0.1294 1
O O5 16 0.0021 0.4587 0.6252 1
F F6 16 0.0377 0.3585 0.8978 1
F F7 16 0.0428 0.1370 0.8518 1
F F8 16 0.0662 0.2540 0.2581 1
F F9 16 0.0690 0.2596 0.4872 1
F F10 16 0.1112 0.0099 0.5165 1
F F11 16 0.1130 0.4876 0.2350 1
] | 5.294 | 0.022 | 0.6875 | 0.0285 |
MP | SrZrS3 | data_[Sr4Zr4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.6062]
_cell_length_b [3.8462]
_cell_length_c [14.0677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrZrS3]
_chemical_formula_sum '[Sr4 Zr4 S12]'
_cell_volume [465.6568]
_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 0.0669 0.2500 0.8210 1
Zr Zr1 4 0.1718 0.7500 0.5573 1
S S2 4 0.0165 0.7500 0.3937 1
S S3 4 0.1627 0.7500 0.9864 1
S S4 4 0.2061 0.2500 0.2158 1
] | 0.551 | 0.0 | 0.2185 | 0.0 |
MP | Sm2HgO4 | data_[Sm8Hg4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.8715]
_cell_length_b [3.7751]
_cell_length_c [10.2562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4847]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm2HgO4]
_chemical_formula_sum '[Sm8 Hg4 O16]'
_cell_volume [458.0164]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.1195 0.5000 0.4601 1
Sm Sm1 4 0.1593 0.0000 0.7985 1
Hg Hg2 4 0.1144 0.0000 0.1618 1
O O3 4 0.0359 0.0000 0.2811 1
O O4 4 0.0816 0.5000 0.6534 1
O O5 4 0.2029 0.0000 0.0556 1
O O6 4 0.2302 0.0000 0.6113 1
] | 2.225 | 0.0 | 0.479 | 0.0 |
MP | Eu5Si(Cl3O2)2 | data_[Eu20Si4Cl24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
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 [C2/c]
_cell_length_a [9.0587]
_cell_length_b [14.0276]
_cell_length_c [11.1130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0068]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Eu5Si(Cl3O2)2]
_chemical_formula_sum '[Eu20 Si4 Cl24 O16]'
_cell_volume [1375.9253]
_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 8 0.0580 0.1293 0.4809 1
Eu Eu1 8 0.1550 0.4199 0.1325 1
Eu Eu2 4 0.0000 0.3001 0.7500 1
Si Si3 4 0.0000 0.0780 0.7500 1
Cl Cl4 8 0.1292 0.3510 0.5465 1
Cl Cl5 8 0.1728 0.4693 0.8589 1
Cl Cl6 4 0.0000 0.2539 0.2500 1
Cl Cl7 4 0.2500 0.2500 0.0000 1
O O8 8 0.0815 0.0189 0.8751 1
O O9 8 0.1284 0.1488 0.7115 1
] | 0.79 | 0.006 | 0.2739 | 0.0101 |
MP | Ca6Fe(CoO4)3 | data_[Ca18Fe3Co9O36]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.1673]
_cell_length_b [9.1673]
_cell_length_c [10.4873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Ca6Fe(CoO4)3]
_chemical_formula_sum '[Ca18 Fe3 Co9 O36]'
_cell_volume [763.2741]
_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
[
Ca Ca0 9 -0.0000 0.6306 0.5000 1
Ca Ca1 9 0.0000 0.3696 0.0000 1
Fe Fe2 3 0.0000 0.0000 0.5000 1
Co Co3 6 0.0000 0.0000 0.2497 1
Co Co4 3 0.0000 0.0000 0.0000 1
O O5 18 0.0227 0.1743 0.1339 1
O O6 18 0.0235 0.8472 0.6355 1
] | 0.207 | 0.0 | 0.1109 | 0.0 |
MP | SmBrO | data_[Sm2Br2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9530]
_cell_length_b [3.9530]
_cell_length_c [8.7047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SmBrO]
_chemical_formula_sum '[Sm2 Br2 O2]'
_cell_volume [136.0191]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.0000 0.5000 0.1357 1
Br Br1 2 0.0000 0.5000 0.6739 1
O O2 2 0.0000 0.0000 0.0000 1
] | 4.521 | 0.0 | 0.648 | 0.0 |
MP | LiSbWO6 | data_[Li4Sb4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.7593]
_cell_length_b [17.7407]
_cell_length_c [5.0939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [LiSbWO6]
_chemical_formula_sum '[Li4 Sb4 W4 O24]'
_cell_volume [430.0943]
_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 0.0479 0.2500 1
Sb Sb1 4 0.0000 0.2815 0.7500 1
W W2 4 0.0000 0.3968 0.2500 1
O O3 8 0.2062 0.3638 0.5609 1
O O4 8 0.2399 0.2933 0.0798 1
O O5 8 0.2462 0.0424 0.6061 1
] | 2.323 | 0.039 | 0.4887 | 0.0447 |
MP | NdAsO4 | data_[Nd4As4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7715]
_cell_length_b [7.1991]
_cell_length_c [8.3825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.1911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdAsO4]
_chemical_formula_sum '[Nd4 As4 O16]'
_cell_volume [329.7913]
_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 0.1873 0.6514 0.2824 1
As As1 4 0.3101 0.1621 0.1975 1
O O2 4 0.1053 0.1560 0.6068 1
O O3 4 0.1714 0.5041 0.7477 1
O O4 4 0.3498 0.1059 0.0181 1
O O5 4 0.3906 0.7130 0.1158 1
] | 3.902 | 0.027 | 0.6117 | 0.0335 |
MP | KTaTiO5 | data_[K4Ta4Ti4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.4820]
_cell_length_b [3.8274]
_cell_length_c [18.9678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KTaTiO5]
_chemical_formula_sum '[K4 Ta4 Ti4 O20]'
_cell_volume [470.5834]
_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 0.2231 0.7500 0.1952 1
Ta Ta1 4 0.2277 0.7500 0.8922 1
Ti Ti2 4 0.1815 0.7500 0.5340 1
O O3 4 0.0364 0.7500 0.6185 1
O O4 4 0.0639 0.2500 0.0706 1
O O5 4 0.1472 0.2500 0.5091 1
O O6 4 0.1588 0.7500 0.7994 1
O O7 4 0.2382 0.2500 0.9203 1
] | 3.019 | 0.001 | 0.5497 | 0.0024 |
MP | CdSiN2 | data_[Cd16Si16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.3134]
_cell_length_b [10.6437]
_cell_length_c [13.8730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CdSiN2]
_chemical_formula_sum '[Cd16 Si16 N32]'
_cell_volume [784.5711]
_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
[
Cd Cd0 8 0.2087 0.7442 0.6880 1
Cd Cd1 8 0.2267 0.5223 0.5614 1
Si Si2 8 0.1904 0.0221 0.3126 1
Si Si3 8 0.2128 0.7228 0.9382 1
N N4 8 0.1135 0.2326 0.5396 1
N N5 8 0.1237 0.0166 0.7129 1
N N6 8 0.2048 0.1851 0.3377 1
N N7 8 0.2113 0.0646 0.9136 1
] | 1.553 | 0.088 | 0.4008 | 0.0842 |
MP | Ca(B3O5)2 | data_[Ca4B24O40]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.9392]
_cell_length_b [8.8196]
_cell_length_c [9.1781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca(B3O5)2]
_chemical_formula_sum '[Ca4 B24 O40]'
_cell_volume [717.6155]
_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 0.2220 0.6139 0.4632 1
B B1 4 0.0790 0.2329 0.3762 1
B B2 4 0.0827 0.5261 0.7638 1
B B3 4 0.2173 0.0295 0.5608 1
B B4 4 0.3261 0.0560 0.2552 1
B B5 4 0.4430 0.6197 0.2787 1
B B6 4 0.4973 0.7283 0.0575 1
O O7 4 0.0208 0.1308 0.2485 1
O O8 4 0.0475 0.1153 0.8503 1
O O9 4 0.1552 0.5771 0.9354 1
O O10 4 0.1689 0.1808 0.5323 1
O O11 4 0.1969 0.5298 0.6989 1
O O12 4 0.3197 0.5065 0.2168 1
O O13 4 0.3754 0.1396 0.3983 1
O O14 4 0.4057 0.0493 0.1659 1
O O15 4 0.4211 0.7305 0.1508 1
O O16 4 0.4300 0.6887 0.4178 1
] | 5.826 | 0.0 | 0.7116 | 0.0 |
MP | Te4As2S(OF6)2 | data_[Te16As8S4O8F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1876]
_cell_length_b [10.1125]
_cell_length_c [18.8281]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Te4As2S(OF6)2]
_chemical_formula_sum '[Te16 As8 S4 O8 F48]'
_cell_volume [1749.3166]
_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
[
Te Te0 8 0.1789 0.6155 0.7109 1
Te Te1 8 0.1859 0.6167 0.5670 1
As As2 4 0.1080 0.7500 0.3551 1
As As3 4 0.1760 0.7500 0.9189 1
S S4 4 0.0695 0.7500 0.1375 1
O O5 8 0.1515 0.6274 0.1399 1
F F6 8 0.0060 0.6260 0.4001 1
F F7 8 0.0782 0.6268 0.8711 1
F F8 8 0.2119 0.6259 0.3128 1
F F9 8 0.2255 0.1259 0.4645 1
F F10 4 0.0192 0.2500 0.7156 1
F F11 4 0.0402 0.7500 0.9861 1
F F12 4 0.1896 0.2500 0.3498 1
F F13 4 0.2346 0.7500 0.4284 1
] | 1.249 | 0.124 | 0.3568 | 0.1093 |
MP | ReC5BrO5 | data_[Re4C20Br4O20]
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
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1749]
_cell_length_b [11.7800]
_cell_length_c [6.1895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ReC5BrO5]
_chemical_formula_sum '[Re4 C20 Br4 O20]'
_cell_volume [887.7055]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 4 0.1246 0.7500 0.9563 1
C C1 8 0.0346 0.6268 0.8146 1
C C2 8 0.2206 0.6276 0.0844 1
C C3 4 0.0282 0.7500 0.2041 1
Br Br4 4 0.2471 0.2500 0.1099 1
O O5 8 0.0161 0.0544 0.2613 1
O O6 8 0.2256 0.0558 0.6533 1
O O7 4 0.0350 0.2500 0.6542 1
] | 2.441 | 0.155 | 0.5001 | 0.1293 |
MP | Li2InP2HO8 | data_[Li4In2P4H2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.8926]
_cell_length_b [8.3679]
_cell_length_c [7.8474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2730]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li2InP2HO8]
_chemical_formula_sum '[Li4 In2 P4 H2 O16]'
_cell_volume [312.6980]
_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 0.1429 0.3654 0.5885 1
Li Li1 2 0.3649 0.6332 0.9059 1
In In2 2 0.2498 0.0002 0.7447 1
P P3 2 0.1155 0.3456 0.9826 1
P P4 2 0.3902 0.6510 0.5254 1
H H5 2 0.2041 0.9863 0.2361 1
O O6 2 0.0085 0.9288 0.2022 1
O O7 2 0.1161 0.8204 0.9157 1
O O8 2 0.1616 0.5368 0.4203 1
O O9 2 0.2462 0.1866 0.9427 1
O O10 2 0.2532 0.8127 0.5560 1
O O11 2 0.3405 0.4634 0.0798 1
O O12 2 0.3885 0.1810 0.5861 1
O O13 2 0.4817 0.0696 0.2978 1
] | 3.921 | 0.0 | 0.6129 | 0.0 |
MP | Ca3Hf2Fe2SiO12 | data_[Ca24Hf16Fe16Si8O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Hf 1.3000 1.5500 0.8500
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [12.7686]
_cell_length_b [12.7686]
_cell_length_c [12.5630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Ca3Hf2Fe2SiO12]
_chemical_formula_sum '[Ca24 Hf16 Fe16 Si8 O96]'
_cell_volume [2048.2369]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 16 0.1243 0.2500 0.8750 1
Ca Ca1 8 0.0000 0.0000 0.2500 1
Hf Hf2 16 0.0000 0.2500 0.1250 1
Fe Fe3 16 0.1257 0.2500 0.3750 1
Si Si4 8 0.0000 0.0000 0.0000 1
O O5 32 0.0278 0.1920 0.2765 1
O O6 32 0.0423 0.0940 0.5803 1
O O7 32 0.1509 0.2245 0.0732 1
] | 2.694 | 0.0 | 0.5229 | 0.0 |
MP | CaGe2O5 | data_[Ca4Ge8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6693]
_cell_length_b [8.9019]
_cell_length_c [6.9850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5719]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaGe2O5]
_chemical_formula_sum '[Ca4 Ge8 O20]'
_cell_volume [380.0935]
_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 0.3285 0.7500 1
Ge Ge1 4 0.0000 0.0000 0.0000 1
Ge Ge2 4 0.0000 0.3154 0.2500 1
O O3 8 0.1051 0.2031 0.1014 1
O O4 8 0.1926 0.4417 0.4252 1
O O5 4 0.0000 0.0701 0.7500 1
] | 2.452 | 0.02 | 0.5011 | 0.0264 |
MP | KNaGdNbO5 | data_[K2Na2Gd2Nb2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Gd 1.2000 1.8000 1.0750
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [5.7212]
_cell_length_b [5.7212]
_cell_length_c [8.3686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [KNaGdNbO5]
_chemical_formula_sum '[K2 Na2 Gd2 Nb2 O10]'
_cell_volume [273.9166]
_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 0.0000 0.0000 0.0000 1
Na Na1 2 0.0000 0.5000 0.2419 1
Gd Gd2 2 0.0000 0.0000 0.5000 1
Nb Nb3 2 0.0000 0.5000 0.7386 1
O O4 8 0.2326 0.2674 0.6654 1
O O5 2 0.0000 0.5000 0.9629 1
] | 2.774 | 0.0 | 0.5298 | 0.0 |
MP | Li2CoP2O7 | data_[Li4Co2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1704]
_cell_length_b [7.2274]
_cell_length_c [8.2239]
_cell_angle_alpha [66.0104]
_cell_angle_beta [86.3632]
_cell_angle_gamma [82.0401]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2CoP2O7]
_chemical_formula_sum '[Li4 Co2 P4 O14]'
_cell_volume [278.0586]
_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 0.2917 0.1788 0.4345 1
Li Li1 1 0.2991 0.1313 0.0057 1
Li Li2 1 0.7003 0.8659 0.9923 1
Li Li3 1 0.7089 0.8257 0.5689 1
Co Co4 1 0.1743 0.7336 0.2782 1
Co Co5 1 0.8163 0.2680 0.7263 1
P P6 1 0.2235 0.8617 0.8241 1
P P7 1 0.2700 0.5422 0.6968 1
P P8 1 0.7313 0.4571 0.3030 1
P P9 1 0.7765 0.1374 0.1757 1
O O10 1 0.0645 0.0433 0.2055 1
O O11 1 0.1055 0.6929 0.5374 1
O O12 1 0.1731 0.3310 0.7794 1
O O13 1 0.2174 0.6253 0.8542 1
O O14 1 0.3246 0.8489 0.0020 1
O O15 1 0.4049 0.9600 0.6696 1
O O16 1 0.4357 0.4703 0.3384 1
O O17 1 0.5664 0.5327 0.6608 1
O O18 1 0.5966 0.0385 0.3308 1
O O19 1 0.6738 0.1496 0.9979 1
O O20 1 0.7816 0.3732 0.1457 1
O O21 1 0.8318 0.6671 0.2168 1
O O22 1 0.8958 0.3080 0.4634 1
O O23 1 0.9364 0.9575 0.7924 1
] | 3.206 | 0.018 | 0.5641 | 0.0243 |
MP | NaCaYCdF8 | data_[Na2Ca2Y2Cd2F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [5.5055]
_cell_length_b [5.5055]
_cell_length_c [10.9335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [NaCaYCdF8]
_chemical_formula_sum '[Na2 Ca2 Y2 Cd2 F16]'
_cell_volume [331.3984]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
Ca Ca1 2 0.0000 0.5000 0.2500 1
Y Y2 2 0.0000 0.0000 0.5000 1
Cd Cd3 2 0.0000 0.5000 0.7500 1
F F4 16 0.2398 0.2398 0.3757 1
] | 5.031 | 0.01 | 0.6747 | 0.0152 |
MP | K2In2P3Se10 | data_[K8In8P12Se40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [20.1745]
_cell_length_b [8.0100]
_cell_length_c [13.6287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2In2P3Se10]
_chemical_formula_sum '[K8 In8 P12 Se40]'
_cell_volume [2113.2282]
_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 0.0802 0.0499 0.6792 1
K K1 4 0.4269 0.6457 0.0976 1
In In2 4 0.1762 0.5281 0.5327 1
In In3 4 0.3118 0.1467 0.8991 1
P P4 4 0.0201 0.6128 0.5511 1
P P5 4 0.3359 0.5609 0.7740 1
P P6 4 0.3474 0.1744 0.1838 1
Se Se7 4 0.0709 0.2232 0.9166 1
Se Se8 4 0.0712 0.7223 0.9641 1
Se Se9 4 0.1028 0.5167 0.6817 1
Se Se10 4 0.2188 0.5771 0.3675 1
Se Se11 4 0.2440 0.2279 0.6047 1
Se Se12 4 0.2765 0.7345 0.6567 1
Se Se13 4 0.2781 0.0309 0.3834 1
Se Se14 4 0.4064 0.1340 0.7922 1
Se Se15 4 0.4101 0.1019 0.0797 1
Se Se16 4 0.4379 0.6597 0.8457 1
] | 1.567 | 0.0 | 0.4027 | 0.0 |
MP | Ag2S | data_[Ag6S3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4355]
_cell_length_b [4.6200]
_cell_length_c [9.8055]
_cell_angle_alpha [99.7844]
_cell_angle_beta [98.1977]
_cell_angle_gamma [94.8692]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ag2S]
_chemical_formula_sum '[Ag6 S3]'
_cell_volume [194.7575]
_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
[
Ag Ag0 1 0.1019 0.4509 0.4461 1
Ag Ag1 1 0.2257 0.6814 0.8159 1
Ag Ag2 1 0.4872 0.9297 0.1588 1
Ag Ag3 1 0.5600 0.0084 0.4718 1
Ag Ag4 1 0.7560 0.1171 0.7825 1
Ag Ag5 1 0.8943 0.4755 0.0974 1
S S6 1 0.2584 0.2194 0.6574 1
S S7 1 0.6062 0.5373 0.3157 1
S S8 1 0.9854 0.9553 0.0043 1
] | 0.624 | 0.057 | 0.2366 | 0.0602 |
MP | Ca3Sb2 | data_[Ca3Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.7800]
_cell_length_b [5.7800]
_cell_length_c [5.7800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ca3Sb2]
_chemical_formula_sum '[Ca3 Sb2]'
_cell_volume [193.1006]
_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 3 0.0000 0.5000 0.5000 1
Sb Sb1 1 0.0000 0.0000 0.0000 1
Sb Sb2 1 0.5000 0.5000 0.5000 1
] | 0.085 | 0.421 | 0.0569 | 0.2637 |
MP | EuLu2O4 | data_[Eu4Lu8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8639]
_cell_length_b [3.3488]
_cell_length_c [11.7574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [EuLu2O4]
_chemical_formula_sum '[Eu4 Lu8 O16]'
_cell_volume [388.3784]
_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 0.2477 0.7500 0.1498 1
Lu Lu1 4 0.0724 0.2500 0.3887 1
Lu Lu2 4 0.0822 0.2500 0.8892 1
O O3 4 0.0073 0.7500 0.2836 1
O O4 4 0.0695 0.2500 0.0781 1
O O5 4 0.1274 0.7500 0.5154 1
O O6 4 0.2167 0.7500 0.8254 1
] | 0.137 | 0.02 | 0.0817 | 0.0264 |
MP | Li7Mn4CoO12 | data_[Li14Mn8Co2O24]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.6919]
_cell_length_b [2.8764]
_cell_length_c [9.7639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.2791]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li7Mn4CoO12]
_chemical_formula_sum '[Li14 Mn8 Co2 O24]'
_cell_volume [436.1136]
_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 0.0832 0.5000 0.2525 1
Li Li1 2 0.0843 0.0000 0.7498 1
Li Li2 2 0.2519 0.0000 0.2437 1
Li Li3 2 0.2528 0.5000 0.7535 1
Li Li4 2 0.3333 0.0000 0.9999 1
Li Li5 2 0.4126 0.5000 0.2441 1
Li Li6 2 0.4148 0.0000 0.7556 1
Mn Mn7 2 0.0020 0.5000 0.4999 1
Mn Mn8 2 0.1709 0.5000 0.0028 1
Mn Mn9 2 0.3315 0.5000 0.4989 1
Mn Mn10 2 0.4956 0.5000 0.9973 1
Co Co11 2 0.1666 0.0000 0.5012 1
O O12 2 0.0366 0.0000 0.3820 1
O O13 2 0.0452 0.5000 0.8932 1
O O14 2 0.1217 0.0000 0.1070 1
O O15 2 0.1336 0.5000 0.6162 1
O O16 2 0.1996 0.5000 0.3871 1
O O17 2 0.2020 0.0000 0.8867 1
O O18 2 0.2752 0.5000 0.1135 1
O O19 2 0.2974 0.0000 0.6180 1
O O20 2 0.3669 0.0000 0.3804 1
O O21 2 0.3913 0.5000 0.8871 1
O O22 2 0.4644 0.0000 0.1132 1
O O23 2 0.4668 0.5000 0.6165 1
] | 0.748 | 0.061 | 0.2649 | 0.0635 |
MP | Gd3Si2BO10 | data_[Gd24Si16B8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Si 1.9000 1.1000 0.5400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.0270]
_cell_length_b [22.9732]
_cell_length_c [9.7291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Gd3Si2BO10]
_chemical_formula_sum '[Gd24 Si16 B8 O80]'
_cell_volume [1570.5944]
_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
[
Gd Gd0 8 0.0962 0.6821 0.2667 1
Gd Gd1 8 0.1342 0.0719 0.9904 1
Gd Gd2 8 0.1774 0.1639 0.6347 1
Si Si3 8 0.1409 0.0785 0.3780 1
Si Si4 8 0.1843 0.2207 0.9380 1
B B5 8 0.1617 0.5287 0.7429 1
O O6 8 0.0345 0.1710 0.8877 1
O O7 8 0.0427 0.6002 0.0342 1
O O8 8 0.0822 0.5089 0.6253 1
O O9 8 0.1240 0.7115 0.8437 1
O O10 8 0.1286 0.2109 0.4013 1
O O11 8 0.1431 0.1099 0.2249 1
O O12 8 0.1626 0.0067 0.3637 1
O O13 8 0.1724 0.6072 0.4528 1
O O14 8 0.2017 0.2212 0.1067 1
O O15 8 0.2465 0.5818 0.7604 1
] | 2.807 | 0.012 | 0.5325 | 0.0176 |
MP | Sb2SNF11 | data_[Sb8S4N4F44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3091]
_cell_length_b [12.0520]
_cell_length_c [10.4777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5881]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb2SNF11]
_chemical_formula_sum '[Sb8 S4 N4 F44]'
_cell_volume [1048.1694]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1778 0.7223 0.4582 1
Sb Sb1 4 0.3188 0.0505 0.7735 1
S S2 4 0.2078 0.0479 0.2613 1
N N3 4 0.2488 0.1066 0.3769 1
F F4 4 0.0141 0.1882 0.1434 1
F F5 4 0.0719 0.6749 0.0621 1
F F6 4 0.0938 0.0454 0.7259 1
F F7 4 0.1316 0.5980 0.5625 1
F F8 4 0.2300 0.6685 0.8340 1
F F9 4 0.2721 0.0972 0.9403 1
F F10 4 0.2881 0.6114 0.3384 1
F F11 4 0.3515 0.1966 0.7141 1
F F12 4 0.3680 0.5168 0.1167 1
F F13 4 0.3834 0.7391 0.5401 1
F F14 4 0.4600 0.5253 0.6694 1
] | 3.569 | 0.085 | 0.5899 | 0.082 |
MP | CaGaBO4 | data_[Ca8Ga8B8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ccc2]
_cell_length_a [8.4904]
_cell_length_b [15.5286]
_cell_length_c [5.9039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [37]
_chemical_formula_structural [CaGaBO4]
_chemical_formula_sum '[Ca8 Ga8 B8 O32]'
_cell_volume [778.3906]
_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 0.1400 0.4079 0.6023 1
Ga Ga1 8 0.0150 0.2018 0.8745 1
B B2 8 0.2399 0.1058 0.1398 1
O O3 8 0.0371 0.2681 0.6204 1
O O4 8 0.1272 0.4430 0.1711 1
O O5 8 0.1568 0.1274 0.3349 1
O O6 8 0.1925 0.8693 0.4229 1
] | 3.961 | 0.0 | 0.6154 | 0.0 |
MP | BaY3F11 | data_[Ba2Y6F22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [8.6805]
_cell_length_b [4.4293]
_cell_length_c [16.2667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [BaY3F11]
_chemical_formula_sum '[Ba2 Y6 F22]'
_cell_volume [625.4321]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2500 0.0000 0.9852 1
Y Y1 4 0.0011 0.0000 0.7645 1
Y Y2 2 0.0000 0.0000 0.5000 1
F F3 4 0.0067 0.5000 0.2406 1
F F4 4 0.0335 0.0000 0.1019 1
F F5 4 0.0511 0.0000 0.6320 1
F F6 2 0.0000 0.5000 0.5000 1
F F7 2 0.2500 0.0000 0.2537 1
F F8 2 0.2500 0.0000 0.4736 1
F F9 2 0.2500 0.0000 0.7925 1
F F10 2 0.2500 0.5000 0.9252 1
] | 6.03 | 0.068 | 0.7203 | 0.069 |
MP | Fe3H28(S2O15)2 | data_[Fe3H28S4O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4231]
_cell_length_b [6.5405]
_cell_length_c [15.6611]
_cell_angle_alpha [85.2715]
_cell_angle_beta [89.7284]
_cell_angle_gamma [79.7625]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe3H28(S2O15)2]
_chemical_formula_sum '[Fe3 H28 S4 O30]'
_cell_volume [645.2222]
_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
[
Fe Fe0 2 0.4058 0.3392 0.3203 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
H H2 2 0.0092 0.7502 0.1574 1
H H3 2 0.0349 0.3767 0.2414 1
H H4 2 0.1003 0.1372 0.2810 1
H H5 2 0.1463 0.2659 0.1078 1
H H6 2 0.2005 0.3406 0.0110 1
H H7 2 0.2075 0.2830 0.4763 1
H H8 2 0.2372 0.8152 0.1410 1
H H9 2 0.2469 0.5154 0.6179 1
H H10 2 0.2806 0.0621 0.4382 1
H H11 2 0.2823 0.9926 0.6848 1
H H12 2 0.3071 0.6930 0.5507 1
H H13 2 0.3310 0.7346 0.9361 1
H H14 2 0.3721 0.9650 0.9062 1
H H15 2 0.4647 0.0428 0.7447 1
S S16 2 0.0916 0.7614 0.3865 1
S S17 2 0.3598 0.4045 0.8333 1
O O18 2 0.0056 0.0538 0.6707 1
O O19 2 0.0726 0.3494 0.5758 1
O O20 2 0.0938 0.8260 0.1175 1
O O21 2 0.1186 0.2538 0.0476 1
O O22 2 0.1551 0.4175 0.7873 1
O O23 2 0.1579 0.2587 0.2523 1
O O24 2 0.2211 0.8269 0.4545 1
O O25 2 0.2383 0.6186 0.3324 1
O O26 2 0.2997 0.2121 0.4327 1
O O27 2 0.3032 0.8824 0.9489 1
O O28 2 0.3326 0.4588 0.9222 1
O O29 2 0.3375 0.6228 0.6096 1
O O30 2 0.4380 0.9611 0.6959 1
O O31 2 0.4802 0.5613 0.7887 1
O O32 2 0.4863 0.1897 0.8292 1
] | 1.028 | 0.005 | 0.3199 | 0.0088 |
MP | Lu2S3 | data_[Lu32S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.1785]
_cell_length_b [8.1785]
_cell_length_c [24.4537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Lu2S3]
_chemical_formula_sum '[Lu32 S48]'
_cell_volume [1635.6717]
_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
[
Lu Lu0 16 0.1404 0.2386 0.7883 1
Lu Lu1 8 0.0000 0.0000 0.3355 1
Lu Lu2 8 0.1166 0.2500 0.1250 1
S S3 16 0.0619 0.1832 0.5649 1
S S4 16 0.0683 0.3145 0.3569 1
S S5 16 0.0783 0.1769 0.2319 1
] | 2.051 | 0.063 | 0.4607 | 0.0651 |
MP | Np(SO6)2 | data_[Np4S8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.3866]
_cell_length_b [11.9286]
_cell_length_c [5.6834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Np(SO6)2]
_chemical_formula_sum '[Np4 S8 O48]'
_cell_volume [975.3303]
_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
[
Np Np0 4 0.1597 0.2500 0.3819 1
S S1 8 0.1480 0.5618 0.1169 1
O O2 8 0.0885 0.5789 0.9078 1
O O3 8 0.0899 0.1554 0.5668 1
O O4 8 0.0966 0.6063 0.3214 1
O O5 8 0.1704 0.0582 0.1414 1
O O6 8 0.2387 0.6245 0.0983 1
O O7 4 0.0562 0.2500 0.1878 1
O O8 4 0.2406 0.7500 0.6980 1
] | 0.044 | 0.172 | 0.0341 | 0.1397 |
MP | Na2BeO2 | data_[Na16Be8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9298]
_cell_length_b [5.3472]
_cell_length_c [12.9532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8447]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2BeO2]
_chemical_formula_sum '[Na16 Be8 O16]'
_cell_volume [485.6481]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0762 0.0573 0.1248 1
Na Na1 4 0.1728 0.5608 0.2639 1
Na Na2 4 0.3550 0.6666 0.5335 1
Na Na3 4 0.4188 0.1154 0.6664 1
Be Be4 4 0.0888 0.0442 0.4610 1
Be Be5 4 0.2600 0.1219 0.3775 1
O O6 4 0.1272 0.6327 0.0752 1
O O7 4 0.1276 0.6111 0.8588 1
O O8 4 0.2497 0.2283 0.9795 1
O O9 4 0.3616 0.1974 0.3071 1
] | 2.725 | 0.0 | 0.5256 | 0.0 |
MP | ScRhO3 | data_[Sc4Rh4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5418]
_cell_length_b [7.5743]
_cell_length_c [5.1228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScRhO3]
_chemical_formula_sum '[Sc4 Rh4 O12]'
_cell_volume [215.0322]
_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 0.0807 0.2500 0.5340 1
Rh Rh1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1839 0.5769 0.3281 1
O O3 4 0.0721 0.7500 0.8459 1
] | 1.05 | 0.051 | 0.3238 | 0.0552 |
MP | LiV(PO3)3 | data_[Li2V2P6O18]
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 [P-6c2]
_cell_length_a [6.4972]
_cell_length_b [6.4972]
_cell_length_c [9.7429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [LiV(PO3)3]
_chemical_formula_sum '[Li2 V2 P6 O18]'
_cell_volume [356.1835]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
V V1 2 0.3333 0.6667 0.5000 1
P P2 6 0.4135 0.0594 0.7500 1
O O3 12 0.0603 0.3600 0.6166 1
O O4 6 0.4347 0.1196 0.2500 1
] | 2.588 | 0.062 | 0.5136 | 0.0643 |
MP | Y2CoTe2(SO7)2 | data_[Y2Co1Te2S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
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 [5.3192]
_cell_length_b [7.9188]
_cell_length_c [8.1795]
_cell_angle_alpha [64.1355]
_cell_angle_beta [73.0510]
_cell_angle_gamma [85.7403]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Y2CoTe2(SO7)2]
_chemical_formula_sum '[Y2 Co1 Te2 S2 O14]'
_cell_volume [295.9961]
_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
[
Y Y0 2 0.4186 0.2477 0.9828 1
Co Co1 1 0.5000 0.5000 0.5000 1
Te Te2 2 0.0165 0.7709 0.3396 1
S S3 2 0.2635 0.7443 0.7520 1
O O4 2 0.0237 0.2312 0.2126 1
O O5 2 0.2250 0.3078 0.7493 1
O O6 2 0.2491 0.5753 0.3314 1
O O7 2 0.2522 0.9383 0.1050 1
O O8 2 0.3211 0.5744 0.9144 1
O O9 2 0.3647 0.7260 0.5718 1
O O10 2 0.4003 0.9046 0.7462 1
] | 3.059 | 0.0 | 0.5529 | 0.0 |
MP | Na7Fe7P6(O8F)3 | data_[Na14Fe14P12O48F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [13.7654]
_cell_length_b [13.7654]
_cell_length_c [6.7972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Na7Fe7P6(O8F)3]
_chemical_formula_sum '[Na14 Fe14 P12 O48 F6]'
_cell_volume [1115.4167]
_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 6 0.0599 0.2490 0.2573 1
Na Na1 6 0.1140 0.5025 0.7590 1
Na Na2 2 0.3333 0.6667 0.9903 1
Fe Fe3 6 0.1260 0.7075 0.0127 1
Fe Fe4 6 0.1325 0.7069 0.5056 1
Fe Fe5 2 0.0000 0.0000 0.0042 1
P P6 6 0.0650 0.2476 0.7554 1
P P7 6 0.1150 0.4911 0.2604 1
O O8 6 0.0015 0.1155 0.7546 1
O O9 6 0.0024 0.6200 0.7517 1
O O10 6 0.0168 0.7051 0.2537 1
O O11 6 0.1178 0.5560 0.4466 1
O O12 6 0.1314 0.5641 0.0755 1
O O13 6 0.1375 0.2868 0.9440 1
O O14 6 0.1407 0.2879 0.5713 1
O O15 6 0.2096 0.4605 0.2622 1
F F16 6 0.2307 0.7180 0.7696 1
] | 3.089 | 0.01 | 0.5552 | 0.0152 |
MP | Li2Ti3O7 | data_[Li8Ti12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2882]
_cell_length_b [4.9387]
_cell_length_c [10.5712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9419]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2Ti3O7]
_chemical_formula_sum '[Li8 Ti12 O28]'
_cell_volume [536.8201]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1488 0.3239 0.1833 1
Ti Ti1 8 0.0597 0.1780 0.8962 1
Ti Ti2 4 0.2500 0.2500 0.5000 1
O O3 8 0.1056 0.0283 0.5726 1
O O4 8 0.1325 0.4614 0.9823 1
O O5 8 0.1812 0.0657 0.3379 1
O O6 4 0.0000 0.3734 0.7500 1
] | 2.547 | 0.053 | 0.5099 | 0.0569 |
MP | Dy5AgS8 | data_[Dy10Ag2S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.3259]
_cell_length_b [8.3259]
_cell_length_c [8.3678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Dy5AgS8]
_chemical_formula_sum '[Dy10 Ag2 S16]'
_cell_volume [580.0659]
_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
[
Dy Dy0 8 0.1348 0.2471 0.1186 1
Dy Dy1 2 0.0000 0.0000 0.5000 1
Ag Ag2 2 0.0000 0.5000 0.7500 1
S S3 8 0.0690 0.1793 0.8020 1
S S4 8 0.0727 0.3131 0.4316 1
] | 1.732 | 0.034 | 0.4239 | 0.0402 |
MP | Ce3SiAgS7 | data_[Ce6Si2Ag2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Si 1.9000 1.1000 0.5400
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.3296]
_cell_length_b [10.3296]
_cell_length_c [5.7734]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Ce3SiAgS7]
_chemical_formula_sum '[Ce6 Si2 Ag2 S14]'
_cell_volume [533.4972]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 6 0.1240 0.3591 0.2478 1
Si Si1 2 0.3333 0.6667 0.6607 1
Ag Ag2 2 0.0000 0.0000 0.3084 1
S S3 6 0.0907 0.2669 0.7623 1
S S4 6 0.1153 0.5903 0.5165 1
S S5 2 0.3333 0.6667 0.0277 1
] | 0.02 | 0.0 | 0.0183 | 0.0 |
MP | HgPbF6 | data_[Hg3Pb3F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.6359]
_cell_length_b [5.6359]
_cell_length_c [15.8194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [HgPbF6]
_chemical_formula_sum '[Hg3 Pb3 F18]'
_cell_volume [435.1565]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 3 -0.0000 0.0000 0.5000 1
Pb Pb1 3 0.0000 0.0000 0.0000 1
F F2 18 0.0127 0.6357 0.7438 1
] | 1.319 | 0.0 | 0.3676 | 0.0 |
MP | Li3Co3OF7 | data_[Li9Co9O3F21]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.0866]
_cell_length_b [6.0866]
_cell_length_c [14.8532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li3Co3OF7]
_chemical_formula_sum '[Li9 Co9 O3 F21]'
_cell_volume [476.5422]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.0017 1
Li Li1 3 0.0000 0.0000 0.3747 1
Li Li2 3 0.0000 0.0000 0.7443 1
Co Co3 9 0.1752 0.3504 0.2131 1
O O4 3 0.0000 0.0000 0.6145 1
F F5 9 0.0197 0.5099 0.1237 1
F F6 9 0.1761 0.3522 0.9565 1
F F7 3 0.0000 0.0000 0.1375 1
] | 2.638 | 0.042 | 0.518 | 0.0474 |
MP | Na6CaZr(SiO3)6 | data_[Na36Ca6Zr6Si36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [10.4628]
_cell_length_b [10.4628]
_cell_length_c [26.6072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Na6CaZr(SiO3)6]
_chemical_formula_sum '[Na36 Ca6 Zr6 Si36 O108]'
_cell_volume [2522.4932]
_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
[
Na Na0 18 0.0636 0.5265 0.5089 1
Na Na1 18 0.1761 0.3592 0.0840 1
Ca Ca2 6 0.0000 0.0000 0.1230 1
Zr Zr3 6 0.0000 0.0000 0.4956 1
Si Si4 18 0.0295 0.5143 0.8818 1
Si Si5 18 0.1814 0.3669 0.9498 1
O O6 18 0.0720 0.4048 0.9148 1
O O7 18 0.0837 0.4166 0.4155 1
O O8 18 0.0897 0.1863 0.4501 1
O O9 18 0.1078 0.5499 0.8277 1
O O10 18 0.1816 0.0960 0.5488 1
O O11 18 0.2161 0.4422 0.0035 1
] | 4.315 | 0.017 | 0.6364 | 0.0232 |
MP | V2PbO6 | data_[V8Pb4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.9635]
_cell_length_b [3.6785]
_cell_length_c [13.0892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [V2PbO6]
_chemical_formula_sum '[V8 Pb4 O24]'
_cell_volume [479.7259]
_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 0.0042 0.2500 0.6273 1
V V1 4 0.2408 0.2500 0.4093 1
Pb Pb2 4 0.1301 0.2500 0.1193 1
O O3 4 0.0229 0.7500 0.2463 1
O O4 4 0.0329 0.2500 0.4101 1
O O5 4 0.1073 0.7500 0.9758 1
O O6 4 0.1734 0.2500 0.6045 1
O O7 4 0.1912 0.7500 0.4314 1
O O8 4 0.2217 0.7500 0.7873 1
] | 2.256 | 0.03 | 0.4821 | 0.0364 |
MP | HC2N3 | data_[H12C24N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.2259]
_cell_length_b [12.7729]
_cell_length_c [16.9600]
_cell_angle_alpha [89.9826]
_cell_angle_beta [89.9316]
_cell_angle_gamma [89.6218]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HC2N3]
_chemical_formula_sum '[H12 C24 N36]'
_cell_volume [915.4189]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 1 0.0247 0.0497 0.4215 1
H H1 1 0.0254 0.5544 0.0804 1
H H2 1 0.0370 0.8907 0.1163 1
H H3 1 0.0375 0.6821 0.1238 1
H H4 1 0.0379 0.1751 0.3741 1
H H5 1 0.0382 0.3846 0.3816 1
H H6 1 0.9623 0.3186 0.8754 1
H H7 1 0.9623 0.8178 0.6246 1
H H8 1 0.9624 0.6051 0.6180 1
H H9 1 0.9640 0.1040 0.8804 1
H H10 1 0.9756 0.9431 0.5776 1
H H11 1 0.9760 0.4431 0.9241 1
C C12 1 0.0001 0.8188 0.5039 1
C C13 1 0.0002 0.3181 0.9962 1
C C14 1 0.0002 0.1739 0.4947 1
C C15 1 0.0224 0.6702 0.4268 1
C C16 1 0.0227 0.1704 0.0737 1
C C17 1 0.0362 0.8468 0.3706 1
C C18 1 0.0365 0.3472 0.1292 1
C C19 1 0.0429 0.5348 0.3387 1
C C20 1 0.0433 0.0358 0.1628 1
C C21 1 0.0498 0.6965 0.2837 1
C C22 1 0.0499 0.8653 0.2368 1
C C23 1 0.0502 0.1976 0.2166 1
C C24 1 0.0504 0.3665 0.2624 1
C C25 1 0.9497 0.7937 0.7828 1
C C26 1 0.9499 0.1253 0.7610 1
C C27 1 0.9499 0.6246 0.7375 1
C C28 1 0.9501 0.2941 0.7154 1
C C29 1 0.9568 0.9561 0.8361 1
C C30 1 0.9572 0.4561 0.6614 1
C C31 1 0.9637 0.6444 0.8708 1
C C32 1 0.9638 0.1446 0.6278 1
C C33 1 0.9770 0.8221 0.9251 1
C C34 1 0.9777 0.3217 0.5725 1
C C35 1 0.9997 0.6753 0.0036 1
N N36 1 0.0019 0.7117 0.4985 1
N N37 1 0.0022 0.2111 0.0018 1
N N38 1 0.0197 0.3866 0.0578 1
N N39 1 0.0198 0.8869 0.4419 1
N N40 1 0.0238 0.6343 0.0751 1
N N41 1 0.0238 0.1301 0.4243 1
N N42 1 0.0263 0.5667 0.4142 1
N N43 1 0.0268 0.0672 0.0871 1
N N44 1 0.0387 0.7377 0.3602 1
N N45 1 0.0388 0.2382 0.1400 1
N N46 1 0.0468 0.9276 0.1700 1
N N47 1 0.0468 0.4268 0.3301 1
N N48 1 0.0470 0.9099 0.3075 1
N N49 1 0.0477 0.4110 0.1917 1
N N50 1 0.0535 0.7612 0.2213 1
N N51 1 0.0538 0.2624 0.2783 1
N N52 1 0.0547 0.5937 0.2733 1
N N53 1 0.0553 0.0947 0.2279 1
N N54 1 0.9448 0.8965 0.7712 1
N N55 1 0.9452 0.3969 0.7265 1
N N56 1 0.9461 0.7285 0.7213 1
N N57 1 0.9464 0.2292 0.7771 1
N N58 1 0.9524 0.0807 0.6902 1
N N59 1 0.9529 0.5803 0.8085 1
N N60 1 0.9536 0.5639 0.6700 1
N N61 1 0.9538 0.0640 0.8281 1
N N62 1 0.9609 0.7534 0.8595 1
N N63 1 0.9614 0.2536 0.6387 1
N N64 1 0.9731 0.9251 0.9118 1
N N65 1 0.9738 0.4249 0.5857 1
N N66 1 0.9766 0.3626 0.9260 1
N N67 1 0.9766 0.8627 0.5744 1
N N68 1 0.9805 0.6057 0.9427 1
N N69 1 0.9806 0.1053 0.5563 1
N N70 1 0.9975 0.7821 0.9972 1
N N71 1 0.9983 0.2809 0.5005 1
] | 2.401 | 0.002 | 0.4963 | 0.0042 |
MP | LiNbRu2 | data_[Li2Nb2Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.7848]
_cell_length_b [10.4578]
_cell_length_c [14.7862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiNbRu2]
_chemical_formula_sum '[Li2 Nb2 Ru4]'
_cell_volume [1513.0367]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.0000 1
Nb Nb1 2 0.0000 0.5000 0.5000 1
Ru Ru2 4 0.2232 0.5000 0.5000 1
] | 0.244 | 3.081 | 0.125 | 0.7999 |
MP | BaO | data_[Ba2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8494]
_cell_length_b [3.8494]
_cell_length_c [6.6950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaO]
_chemical_formula_sum '[Ba2 O2]'
_cell_volume [85.9130]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.2500 1
O O1 2 0.0000 0.0000 0.0000 1
] | 2.36 | 0.019 | 0.4923 | 0.0254 |
MP | LiTi2NbCu2O9 | data_[Li4Ti8Nb4Cu8O36]
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
Nb 1.6000 1.4500 0.8200
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.4751]
_cell_length_b [6.5291]
_cell_length_c [16.3683]
_cell_angle_alpha [97.6950]
_cell_angle_beta [97.3548]
_cell_angle_gamma [109.6552]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiTi2NbCu2O9]
_chemical_formula_sum '[Li4 Ti8 Nb4 Cu8 O36]'
_cell_volume [634.6102]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.3717 0.2713 0.6794 1
Li Li1 1 0.6682 0.1660 0.8322 1
Li Li2 1 0.7197 0.7611 0.3250 1
Li Li3 1 0.9849 0.9020 0.9767 1
Ti Ti4 1 0.0101 0.0067 0.4981 1
Ti Ti5 1 0.3454 0.3457 0.1652 1
Ti Ti6 1 0.3463 0.8206 0.6644 1
Ti Ti7 1 0.5066 0.4987 0.4960 1
Ti Ti8 1 0.6573 0.6483 0.8287 1
Ti Ti9 1 0.6718 0.1831 0.3346 1
Ti Ti10 1 0.8538 0.8418 0.1660 1
Ti Ti11 1 0.9987 0.4877 0.0028 1
Nb Nb12 1 0.1552 0.1575 0.8335 1
Nb Nb13 1 0.1780 0.6658 0.3318 1
Nb Nb14 1 0.5163 0.0017 0.0032 1
Nb Nb15 1 0.8328 0.3247 0.6630 1
Cu Cu16 1 0.0005 0.5007 0.4996 1
Cu Cu17 1 0.1616 0.1630 0.3327 1
Cu Cu18 1 0.1650 0.6671 0.8342 1
Cu Cu19 1 0.3363 0.8325 0.1658 1
Cu Cu20 1 0.5003 0.0005 0.4988 1
Cu Cu21 1 0.5063 0.5053 0.0021 1
Cu Cu22 1 0.8350 0.3372 0.1696 1
Cu Cu23 1 0.8368 0.8259 0.6632 1
O O24 1 0.0402 0.3618 0.7717 1
O O25 1 0.0702 0.5598 0.6227 1
O O26 1 0.0791 0.3918 0.1054 1
O O27 1 0.0827 0.9089 0.3910 1
O O28 1 0.1485 0.0154 0.1637 1
O O29 1 0.1485 0.9718 0.7242 1
O O30 1 0.1844 0.3132 0.5018 1
O O31 1 0.1949 0.3720 0.9420 1
O O32 1 0.2357 0.4125 0.2729 1
O O33 1 0.2543 0.9493 0.5625 1
O O34 1 0.2607 0.7787 0.0418 1
O O35 1 0.2853 0.9731 0.8985 1
O O36 1 0.3852 0.6937 0.4374 1
O O37 1 0.4088 0.8856 0.2897 1
O O38 1 0.4117 0.7288 0.7700 1
O O39 1 0.4314 0.2529 0.0607 1
O O40 1 0.4703 0.3566 0.8215 1
O O41 1 0.4735 0.2937 0.3929 1
O O42 1 0.5216 0.6463 0.1711 1
O O43 1 0.5227 0.6992 0.6060 1
O O44 1 0.5829 0.7533 0.9409 1
O O45 1 0.5876 0.2819 0.2315 1
O O46 1 0.5878 0.1109 0.7020 1
O O47 1 0.6126 0.3079 0.5616 1
O O48 1 0.7215 0.0294 0.1070 1
O O49 1 0.7424 0.0470 0.4337 1
O O50 1 0.7426 0.2243 0.9614 1
O O51 1 0.7542 0.5806 0.7247 1
O O52 1 0.8076 0.6804 0.4961 1
O O53 1 0.8191 0.6416 0.0593 1
O O54 1 0.8501 0.0316 0.2734 1
O O55 1 0.8625 0.9730 0.8417 1
O O56 1 0.9101 0.0815 0.6062 1
O O57 1 0.9187 0.6096 0.8975 1
O O58 1 0.9293 0.4431 0.3771 1
O O59 1 0.9428 0.6437 0.2319 1
] | 0.039 | 0.083 | 0.031 | 0.0805 |
MP | Na9CaTa9TiO30 | data_[Na18Ca2Ta18Ti2O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Ta 1.5000 1.4500 0.8200
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.7615]
_cell_length_b [38.5360]
_cell_length_c [5.7979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4928]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Na9CaTa9TiO30]
_chemical_formula_sum '[Na18 Ca2 Ta18 Ti2 O60]'
_cell_volume [1286.8563]
_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 0.0295 0.1021 0.0425 1
Na Na1 2 0.3709 0.1072 0.4287 1
Na Na2 2 0.4059 0.2023 0.4216 1
Na Na3 2 0.4740 0.3000 0.5214 1
Na Na4 2 0.4921 0.3994 0.5416 1
Na Na5 2 0.9499 0.1977 0.0670 1
Na Na6 2 0.9700 0.2980 0.0308 1
Na Na7 2 0.9973 0.3996 0.0401 1
Na Na8 1 0.0019 0.5000 0.0390 1
Na Na9 1 0.4990 0.5000 0.5405 1
Ca Ca10 1 0.3259 0.0000 0.5479 1
Ca Ca11 1 0.9674 0.0000 0.9563 1
Ta Ta12 2 0.4486 0.1496 0.9273 1
Ta Ta13 2 0.4537 0.2482 0.9786 1
Ta Ta14 2 0.4948 0.3499 0.0227 1
Ta Ta15 2 0.4996 0.4498 0.0247 1
Ta Ta16 2 0.5058 0.0517 0.9657 1
Ta Ta17 2 0.8848 0.1468 0.5887 1
Ta Ta18 2 0.9537 0.2487 0.5010 1
Ta Ta19 2 0.9894 0.3491 0.5206 1
Ta Ta20 2 0.9992 0.4500 0.5249 1
Ti Ti21 2 0.7910 0.0493 0.4169 1
O O22 2 0.0362 0.2985 0.4712 1
O O23 2 0.1931 0.1369 0.7257 1
O O24 2 0.2097 0.2443 0.1914 1
O O25 2 0.2198 0.0418 0.8149 1
O O26 2 0.2391 0.3540 0.7500 1
O O27 2 0.2532 0.4438 0.7436 1
O O28 2 0.2542 0.1571 0.1720 1
O O29 2 0.2601 0.2460 0.7000 1
O O30 2 0.2648 0.4447 0.2439 1
O O31 2 0.2714 0.3545 0.2537 1
O O32 2 0.4574 0.0999 0.0388 1
O O33 2 0.4592 0.2995 0.9803 1
O O34 2 0.4783 0.0417 0.3119 1
O O35 2 0.5368 0.1996 0.9659 1
O O36 2 0.5579 0.3998 0.9770 1
O O37 2 0.5635 0.1554 0.5675 1
O O38 2 0.6730 0.0628 0.6973 1
O O39 2 0.7142 0.2507 0.2596 1
O O40 2 0.7447 0.3446 0.7281 1
O O41 2 0.7581 0.4558 0.2391 1
O O42 2 0.7604 0.2547 0.7518 1
O O43 2 0.7608 0.4553 0.7397 1
O O44 2 0.7629 0.3450 0.2277 1
O O45 2 0.8007 0.1435 0.9146 1
O O46 2 0.8574 0.0516 0.1130 1
O O47 2 0.8949 0.1030 0.4254 1
O O48 2 0.9525 0.3996 0.4739 1
O O49 2 0.9601 0.1954 0.4989 1
O O50 1 0.0643 0.5000 0.4841 1
O O51 1 0.4507 0.5000 0.9725 1
O O52 1 0.5781 0.0000 0.9120 1
O O53 1 0.9036 0.0000 0.4641 1
] | 2.539 | 0.094 | 0.5091 | 0.0886 |
MP | B6H10N | data_[B48H80N8]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3]
_cell_length_a [10.9959]
_cell_length_b [10.9959]
_cell_length_c [10.9959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [202]
_chemical_formula_structural [B6H10N]
_chemical_formula_sum '[B48 H80 N8]'
_cell_volume [1329.4977]
_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
[
B B0 48 0.0000 0.1311 0.0806 1
H H1 48 0.0000 0.2247 0.1374 1
H H2 32 0.1957 0.1957 0.1957 1
N N3 8 0.2500 0.2500 0.2500 1
] | 5.657 | 0.0 | 0.7042 | 0.0 |
MP | KP2AuS7 | data_[K4P8Au4S28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.0746]
_cell_length_b [9.7274]
_cell_length_c [15.2632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KP2AuS7]
_chemical_formula_sum '[K4 P8 Au4 S28]'
_cell_volume [1198.8433]
_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 0.2426 0.2500 1
P P1 8 0.0152 0.3361 0.8602 1
Au Au2 4 0.2500 0.2500 0.5000 1
S S3 8 0.0307 0.1993 0.9643 1
S S4 8 0.1946 0.4693 0.8435 1
S S5 8 0.2177 0.4181 0.6126 1
S S6 4 0.0000 0.1972 0.7500 1
] | 1.55 | 0.007 | 0.4004 | 0.0115 |
MP | Li3MnV4O12 | data_[Li12Mn4V16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.3474]
_cell_length_b [9.4807]
_cell_length_c [10.5083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.6429]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li3MnV4O12]
_chemical_formula_sum '[Li12 Mn4 V16 O48]'
_cell_volume [1069.1323]
_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 0.2393 0.4941 0.2447 1
Li Li1 4 0.2404 0.6547 0.7460 1
Li Li2 2 0.0000 0.1180 0.5000 1
Li Li3 2 0.0000 0.5960 0.0000 1
Mn Mn4 2 0.0000 0.2847 0.0000 1
Mn Mn5 2 0.0000 0.7823 0.5000 1
V V6 4 0.0116 0.4742 0.7204 1
V V7 4 0.0149 0.9697 0.2192 1
V V8 4 0.2350 0.2793 0.5350 1
V V9 4 0.2368 0.7798 0.0364 1
O O10 4 0.0394 0.9715 0.6586 1
O O11 4 0.0480 0.1320 0.1801 1
O O12 4 0.0486 0.4594 0.1595 1
O O13 4 0.0530 0.6345 0.6755 1
O O14 4 0.0908 0.3643 0.4481 1
O O15 4 0.0959 0.8860 0.9470 1
O O16 4 0.1564 0.3597 0.7987 1
O O17 4 0.1566 0.8715 0.2973 1
O O18 4 0.1935 0.6203 0.0684 1
O O19 4 0.1967 0.2668 0.0740 1
O O20 4 0.1979 0.7758 0.5753 1
O O21 4 0.2089 0.1158 0.5777 1
] | 1.384 | 0.05 | 0.3772 | 0.0544 |
MP | Ba2PrRuO6 | data_[Ba4Pr2Ru2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pr 1.1300 1.8500 1.0600
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0734]
_cell_length_b [6.0704]
_cell_length_c [10.5744]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9804]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2PrRuO6]
_chemical_formula_sum '[Ba4 Pr2 Ru2 O12]'
_cell_volume [319.4311]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2507 0.5043 0.2501 1
Pr Pr1 2 0.0000 0.0000 0.0000 1
Ru Ru2 2 0.5000 0.0000 0.5000 1
O O3 4 0.2320 0.6967 0.9933 1
O O4 4 0.2835 0.5013 0.7701 1
O O5 4 0.2974 0.2384 0.9939 1
] | 0.275 | 0.005 | 0.1361 | 0.0088 |
MP | TlCuAs2PbS5 | data_[Tl2Cu2As4Pb2S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
Pb 2.3300 1.8000 1.1225
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.0262]
_cell_length_b [8.1811]
_cell_length_c [9.1235]
_cell_angle_alpha [65.6407]
_cell_angle_beta [73.6541]
_cell_angle_gamma [64.1363]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlCuAs2PbS5]
_chemical_formula_sum '[Tl2 Cu2 As4 Pb2 S10]'
_cell_volume [487.2995]
_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
[
Tl Tl0 2 0.1946 0.8468 0.3744 1
Cu Cu1 2 0.3815 0.2500 0.4062 1
As As2 2 0.0469 0.3772 0.6869 1
As As3 2 0.4046 0.9597 0.8586 1
Pb Pb4 2 0.2548 0.5412 0.9059 1
S S5 2 0.1331 0.1896 0.9449 1
S S6 2 0.1455 0.3452 0.2594 1
S S7 2 0.3175 0.9137 0.6678 1
S S8 2 0.3218 0.4192 0.5733 1
S S9 2 0.3700 0.7050 0.0803 1
] | 1.353 | 0.014 | 0.3727 | 0.0199 |
MP | Hg(MoS2)6 | data_[Hg1Mo6S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [17.0840]
_cell_length_b [17.4836]
_cell_length_c [20.4003]
_cell_angle_alpha [80.5380]
_cell_angle_beta [65.8229]
_cell_angle_gamma [64.4533]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Hg(MoS2)6]
_chemical_formula_sum '[Hg1 Mo6 S12]'
_cell_volume [5014.8339]
_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
[
Hg Hg0 1 0.0000 0.0000 0.0000 1
Mo Mo1 2 0.0218 0.1408 0.2177 1
Mo Mo2 2 0.2101 0.1585 0.7616 1
Mo Mo3 2 0.2419 0.6141 0.9735 1
S S4 2 0.0087 0.0123 0.2300 1
S S5 2 0.0604 0.9121 0.6778 1
S S6 2 0.2147 0.0238 0.7631 1
S S7 2 0.2389 0.7445 0.9879 1
S S8 2 0.2628 0.6542 0.0658 1
S S9 2 0.3428 0.0323 0.7329 1
] | 0.145 | 2.284 | 0.0853 | 0.6994 |
MP | Mg(GaO2)2 | data_[Mg16Ga32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2553]
_cell_length_b [5.9783]
_cell_length_c [19.6527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mg(GaO2)2]
_chemical_formula_sum '[Mg16 Ga32 O64]'
_cell_volume [1187.0094]
_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
[
Mg Mg0 2 0.0057 0.0000 0.0012 1
Mg Mg1 2 0.0317 0.0000 0.5924 1
Mg Mg2 2 0.0328 0.5000 0.0947 1
Mg Mg3 2 0.1558 0.0000 0.4682 1
Mg Mg4 2 0.2549 0.0000 0.7477 1
Mg Mg5 2 0.2813 0.0000 0.3436 1
Mg Mg6 2 0.2833 0.5000 0.8434 1
Mg Mg7 2 0.4060 0.0000 0.2186 1
Ga Ga8 4 0.0285 0.2435 0.8433 1
Ga Ga9 4 0.0312 0.2503 0.3435 1
Ga Ga10 4 0.2795 0.2469 0.5920 1
Ga Ga11 4 0.2803 0.2533 0.0946 1
Ga Ga12 2 0.0072 0.5000 0.5003 1
Ga Ga13 2 0.0549 0.0000 0.1853 1
Ga Ga14 2 0.0556 0.5000 0.6884 1
Ga Ga15 2 0.1572 0.5000 0.9720 1
Ga Ga16 2 0.2580 0.5000 0.2537 1
Ga Ga17 2 0.3047 0.5000 0.4347 1
Ga Ga18 2 0.3058 0.0000 0.9384 1
Ga Ga19 2 0.4067 0.5000 0.7216 1
O O20 4 0.1013 0.2429 0.5332 1
O O21 4 0.1075 0.2706 0.0340 1
O O22 4 0.2095 0.2407 0.4032 1
O O23 4 0.2101 0.2637 0.9055 1
O O24 4 0.3534 0.2402 0.2845 1
O O25 4 0.3556 0.2678 0.7825 1
O O26 4 0.4594 0.2416 0.1530 1
O O27 4 0.4601 0.2642 0.6554 1
O O28 2 0.0845 0.0000 0.7833 1
O O29 2 0.0896 0.5000 0.2847 1
O O30 2 0.0911 0.0000 0.2849 1
O O31 2 0.0914 0.5000 0.7868 1
O O32 2 0.2217 0.5000 0.1555 1
O O33 2 0.2217 0.0000 0.6450 1
O O34 2 0.2218 0.0000 0.1525 1
O O35 2 0.2254 0.5000 0.6553 1
O O36 2 0.3324 0.5000 0.0349 1
O O37 2 0.3402 0.5000 0.5356 1
O O38 2 0.3419 0.0000 0.5331 1
O O39 2 0.3420 0.0000 0.0360 1
O O40 2 0.4714 0.0000 0.4015 1
O O41 2 0.4724 0.5000 0.4031 1
O O42 2 0.4725 0.5000 0.8993 1
O O43 2 0.4752 0.0000 0.9051 1
] | 2.473 | 0.008 | 0.5031 | 0.0128 |
MP | Ba3(PS4)2 | data_[Ba3P2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.7331]
_cell_length_b [6.7331]
_cell_length_c [8.7879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3(PS4)2]
_chemical_formula_sum '[Ba3 P2 S8]'
_cell_volume [345.0238]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.3649 1
Ba Ba1 1 0.0000 0.0000 0.0000 1
P P2 2 0.3333 0.6667 0.7815 1
S S3 6 0.1706 0.8294 0.6918 1
S S4 2 0.3333 0.6667 0.0115 1
] | 2.003 | 0.007 | 0.4555 | 0.0115 |
MP | Ta4PbO11 | data_[Ta24Pb6O66]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [6.3014]
_cell_length_b [6.3014]
_cell_length_c [37.3551]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Ta4PbO11]
_chemical_formula_sum '[Ta24 Pb6 O66]'
_cell_volume [1284.5615]
_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
[
Ta Ta0 9 0.0000 0.3567 0.5000 1
Ta Ta1 9 0.0000 0.6315 0.0000 1
Ta Ta2 6 0.0000 0.0000 0.2503 1
Pb Pb3 6 0.0000 0.0000 0.0815 1
O O4 18 0.0235 0.7560 0.2809 1
O O5 18 0.0462 0.2781 0.7814 1
O O6 9 0.0000 0.2494 0.0000 1
O O7 9 0.0000 0.7568 0.5000 1
O O8 6 0.0000 0.0000 0.1556 1
O O9 6 0.0000 0.0000 0.3441 1
] | 3.207 | 0.006 | 0.5641 | 0.0101 |
MP | Mo2P4C14SNCl4 | data_[Mo4P8C28S2N2Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.7767]
_cell_length_b [9.6741]
_cell_length_c [18.3748]
_cell_angle_alpha [99.1258]
_cell_angle_beta [102.2560]
_cell_angle_gamma [102.0617]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mo2P4C14SNCl4]
_chemical_formula_sum '[Mo4 P8 C28 S2 N2 Cl8]'
_cell_volume [1456.9177]
_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
[
Mo Mo0 2 0.1470 0.1300 0.2498 1
Mo Mo1 2 0.2602 0.3733 0.1921 1
P P2 2 0.1818 0.2818 0.3979 1
P P3 2 0.2239 0.9492 0.3275 1
P P4 2 0.3354 0.1691 0.1041 1
P P5 2 0.4991 0.4298 0.7794 1
C C6 2 0.0285 0.3205 0.4396 1
C C7 2 0.0339 0.4588 0.4769 1
C C8 2 0.1157 0.7332 0.0927 1
C C9 2 0.1287 0.8581 0.1341 1
C C10 2 0.1581 0.4527 0.4415 1
C C11 2 0.2236 0.3807 0.7739 1
C C12 2 0.2974 0.0071 0.4276 1
C C13 2 0.3027 0.3612 0.7147 1
C C14 2 0.3367 0.1590 0.9959 1
C C15 2 0.3489 0.3417 0.8213 1
C C16 2 0.4267 0.9743 0.3871 1
C C17 2 0.4493 0.8238 0.8885 1
C C18 2 0.4498 0.9995 0.4651 1
C C19 2 0.4839 0.2149 0.0455 1
S S20 2 0.4111 0.2769 0.2798 1
N N21 2 0.1430 0.9790 0.1763 1
Cl Cl22 2 0.0215 0.7589 0.8314 1
Cl Cl23 2 0.0766 0.9998 0.7077 1
Cl Cl24 2 0.1834 0.5664 0.2586 1
Cl Cl25 2 0.2251 0.4205 0.0687 1
] | 0.258 | 1.445 | 0.1301 | 0.5567 |
MP | SrCa7Mn6Al2O21 | data_[Sr4Ca28Mn24Al8O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.8457]
_cell_length_b [10.9250]
_cell_length_c [15.3958]
_cell_angle_alpha [89.6989]
_cell_angle_beta [89.7599]
_cell_angle_gamma [89.5820]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrCa7Mn6Al2O21]
_chemical_formula_sum '[Sr4 Ca28 Mn24 Al8 O84]'
_cell_volume [1824.1460]
_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 1 0.5079 0.0024 0.8688 1
Sr Sr1 1 0.7389 0.2299 0.6279 1
Sr Sr2 1 0.7519 0.2558 0.8737 1
Sr Sr3 1 0.9895 0.4987 0.6413 1
Ca Ca4 1 0.0017 0.0118 0.8803 1
Ca Ca5 1 0.0023 0.0195 0.3809 1
Ca Ca6 1 0.0203 0.5001 0.1284 1
Ca Ca7 1 0.0258 0.5223 0.8791 1
Ca Ca8 1 0.2376 0.7810 0.3719 1
Ca Ca9 1 0.2435 0.2333 0.1142 1
Ca Ca10 1 0.2496 0.7368 0.8863 1
Ca Ca11 1 0.2497 0.7284 0.1274 1
Ca Ca12 1 0.2523 0.7240 0.6143 1
Ca Ca13 1 0.2547 0.2844 0.8794 1
Ca Ca14 1 0.2600 0.2371 0.6157 1
Ca Ca15 1 0.2690 0.2393 0.3789 1
Ca Ca16 1 0.4761 0.9794 0.1326 1
Ca Ca17 1 0.4871 0.4932 0.6178 1
Ca Ca18 1 0.4883 0.5254 0.8700 1
Ca Ca19 1 0.4893 0.0100 0.3809 1
Ca Ca20 1 0.5006 0.9901 0.6064 1
Ca Ca21 1 0.5031 0.4905 0.1261 1
Ca Ca22 1 0.5049 0.5291 0.3759 1
Ca Ca23 1 0.7329 0.2649 0.3848 1
Ca Ca24 1 0.7425 0.7345 0.6010 1
Ca Ca25 1 0.7432 0.7792 0.3728 1
Ca Ca26 1 0.7506 0.2420 0.1135 1
Ca Ca27 1 0.7569 0.7390 0.1363 1
Ca Ca28 1 0.7583 0.7146 0.8750 1
Ca Ca29 1 0.9935 0.5390 0.3722 1
Ca Ca30 1 0.9941 0.9757 0.6113 1
Ca Ca31 1 0.9986 0.9768 0.1229 1
Mn Mn32 1 0.0007 0.7487 0.0026 1
Mn Mn33 1 0.0089 0.2660 0.2635 1
Mn Mn34 1 0.0188 0.7743 0.7583 1
Mn Mn35 1 0.2384 0.9969 0.0054 1
Mn Mn36 1 0.2399 0.0079 0.2489 1
Mn Mn37 1 0.2446 0.0046 0.4981 1
Mn Mn38 1 0.2467 0.5066 0.2550 1
Mn Mn39 1 0.2508 0.9935 0.7383 1
Mn Mn40 1 0.2521 0.5072 0.7491 1
Mn Mn41 1 0.2586 0.5018 0.4954 1
Mn Mn42 1 0.4839 0.7359 0.0037 1
Mn Mn43 1 0.4928 0.7575 0.2519 1
Mn Mn44 1 0.4990 0.7537 0.4983 1
Mn Mn45 1 0.4993 0.2495 0.4986 1
Mn Mn46 1 0.5075 0.7569 0.7493 1
Mn Mn47 1 0.5190 0.2455 0.2415 1
Mn Mn48 1 0.7395 0.0039 0.2516 1
Mn Mn49 1 0.7401 0.5100 0.2539 1
Mn Mn50 1 0.7482 0.0062 0.0134 1
Mn Mn51 1 0.7490 0.9973 0.4973 1
Mn Mn52 1 0.7549 0.4985 0.4968 1
Mn Mn53 1 0.9961 0.7587 0.2504 1
Mn Mn54 1 0.9987 0.7504 0.4976 1
Mn Mn55 1 0.9991 0.2538 0.9983 1
Al Al56 1 0.0545 0.2451 0.7473 1
Al Al57 1 0.2568 0.4860 0.0078 1
Al Al58 1 0.4805 0.2255 0.9997 1
Al Al59 1 0.5008 0.2781 0.7580 1
Al Al60 1 0.7184 0.5071 0.7368 1
Al Al61 1 0.7447 0.9696 0.7371 1
Al Al62 1 0.7739 0.5059 0.0202 1
Al Al63 1 0.9794 0.2356 0.5043 1
O O64 1 0.0112 0.2458 0.6366 1
O O65 1 0.0269 0.7644 0.1250 1
O O66 1 0.0270 0.7610 0.6328 1
O O67 1 0.0901 0.8990 0.9904 1
O O68 1 0.0917 0.4163 0.2729 1
O O69 1 0.0941 0.9077 0.2693 1
O O70 1 0.1018 0.8965 0.4828 1
O O71 1 0.1109 0.3920 0.9880 1
O O72 1 0.1168 0.3920 0.7721 1
O O73 1 0.1353 0.1797 0.4871 1
O O74 1 0.1360 0.6406 0.7662 1
O O75 1 0.1386 0.1489 0.2724 1
O O76 1 0.1404 0.6587 0.2626 1
O O77 1 0.1416 0.6353 0.4747 1
O O78 1 0.1420 0.1463 0.9744 1
O O79 1 0.1423 0.6412 0.9995 1
O O80 1 0.1558 0.8979 0.8091 1
O O81 1 0.1933 0.1536 0.7629 1
O O82 1 0.2008 0.0222 0.1305 1
O O83 1 0.2119 0.0136 0.6194 1
O O84 1 0.2148 0.5009 0.6208 1
O O85 1 0.2353 0.4664 0.1317 1
O O86 1 0.2756 0.5108 0.8757 1
O O87 1 0.2782 0.0020 0.3734 1
O O88 1 0.2906 0.4656 0.3729 1
O O89 1 0.3455 0.8571 0.0107 1
O O90 1 0.3455 0.8611 0.2253 1
O O91 1 0.3569 0.8611 0.5180 1
O O92 1 0.3615 0.3601 0.5202 1
O O93 1 0.3647 0.3498 0.0021 1
O O94 1 0.3722 0.3794 0.7380 1
O O95 1 0.3798 0.6271 0.7246 1
O O96 1 0.3818 0.1311 0.2205 1
O O97 1 0.3847 0.5933 0.0224 1
O O98 1 0.3850 0.0943 0.0125 1
O O99 1 0.3861 0.1136 0.5085 1
O O100 1 0.3940 0.6015 0.2311 1
O O101 1 0.3994 0.6154 0.5170 1
O O102 1 0.4028 0.9066 0.7379 1
O O103 1 0.4517 0.7468 0.3731 1
O O104 1 0.4688 0.7440 0.8817 1
O O105 1 0.4737 0.2319 0.8686 1
O O106 1 0.4860 0.2306 0.3630 1
O O107 1 0.5024 0.2075 0.6544 1
O O108 1 0.5366 0.2727 0.1104 1
O O109 1 0.5379 0.7660 0.6210 1
O O110 1 0.5412 0.7637 0.1189 1
O O111 1 0.5853 0.9060 0.2688 1
O O112 1 0.5955 0.4074 0.2657 1
O O113 1 0.6088 0.8953 0.4755 1
O O114 1 0.6105 0.3914 0.4906 1
O O115 1 0.6241 0.6290 0.7678 1
O O116 1 0.6313 0.1298 0.9803 1
O O117 1 0.6317 0.3781 0.7668 1
O O118 1 0.6395 0.6630 0.2686 1
O O119 1 0.6425 0.1396 0.4931 1
O O120 1 0.6494 0.8608 0.7890 1
O O121 1 0.6501 0.6428 0.4763 1
O O122 1 0.6501 0.5717 0.9630 1
O O123 1 0.6855 0.1076 0.7749 1
O O124 1 0.6986 0.0113 0.1286 1
O O125 1 0.7018 0.1735 0.2529 1
O O126 1 0.7203 0.9827 0.6229 1
O O127 1 0.7225 0.5090 0.6226 1
O O128 1 0.7241 0.4912 0.1293 1
O O129 1 0.7868 0.9998 0.3737 1
O O130 1 0.7877 0.4787 0.3735 1
O O131 1 0.8252 0.8518 0.0035 1
O O132 1 0.8428 0.3631 0.9955 1
O O133 1 0.8549 0.8713 0.2271 1
O O134 1 0.8558 0.8562 0.5133 1
O O135 1 0.8614 0.5292 0.7836 1
O O136 1 0.8744 0.3643 0.5210 1
O O137 1 0.8871 0.1012 0.5202 1
O O138 1 0.8915 0.6061 0.2323 1
O O139 1 0.8926 0.1105 0.0078 1
O O140 1 0.8938 0.6094 0.5158 1
O O141 1 0.8967 0.6099 0.0190 1
O O142 1 0.9006 0.9192 0.7523 1
O O143 1 0.9503 0.2402 0.3778 1
O O144 1 0.9547 0.2051 0.8299 1
O O145 1 0.9598 0.7500 0.3714 1
O O146 1 0.9723 0.7387 0.8783 1
O O147 1 0.9825 0.2712 0.1429 1
] | 0.123 | 0.092 | 0.0753 | 0.0871 |
MP | SbPH4(O2F3)2 | data_[Sb4P4H16O16F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.7791]
_cell_length_b [7.8107]
_cell_length_c [14.3161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6957]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SbPH4(O2F3)2]
_chemical_formula_sum '[Sb4 P4 H16 O16 F24]'
_cell_volume [754.2945]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0000 0.5000 0.0000 1
P P1 4 0.0000 0.1250 0.2500 1
H H2 8 0.0420 0.0444 0.1065 1
H H3 8 0.1994 0.2965 0.6969 1
O O4 8 0.0099 0.0027 0.6670 1
O O5 8 0.1796 0.2486 0.2660 1
F F6 8 0.0175 0.3932 0.6232 1
F F7 8 0.0890 0.2890 0.0575 1
F F8 8 0.2307 0.0616 0.5140 1
] | 4.159 | 0.003 | 0.6273 | 0.0058 |
MP | K2U(MoO5)2 | data_[K16U8Mo16O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.4770]
_cell_length_b [13.7269]
_cell_length_c [13.2619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7476]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2U(MoO5)2]
_chemical_formula_sum '[K16 U8 Mo16 O80]'
_cell_volume [2263.5784]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0363 0.6773 0.8086 1
K K1 4 0.2399 0.1302 0.2817 1
K K2 4 0.2712 0.5435 0.3184 1
K K3 4 0.4614 0.6585 0.7138 1
U U4 4 0.1539 0.1827 0.9685 1
U U5 4 0.3316 0.6806 0.9882 1
Mo Mo6 4 0.0561 0.6122 0.1003 1
Mo Mo7 4 0.1503 0.5862 0.5647 1
Mo Mo8 4 0.3583 0.0963 0.5505 1
Mo Mo9 4 0.4447 0.1243 0.0767 1
O O10 4 0.0312 0.6574 0.5831 1
O O11 4 0.0440 0.0149 0.6106 1
O O12 4 0.0783 0.1667 0.4267 1
O O13 4 0.1075 0.6532 0.2209 1
O O14 4 0.1195 0.0108 0.9746 1
O O15 4 0.1251 0.1945 0.1017 1
O O16 4 0.1515 0.6458 0.0067 1
O O17 4 0.1771 0.1709 0.8344 1
O O18 4 0.1999 0.5409 0.6837 1
O O19 4 0.2487 0.6651 0.5145 1
O O20 4 0.2939 0.2024 0.4889 1
O O21 4 0.2990 0.6995 0.8525 1
O O22 4 0.3151 0.0964 0.0070 1
O O23 4 0.3170 0.5082 0.9732 1
O O24 4 0.3237 0.0806 0.6746 1
O O25 4 0.3646 0.6653 0.1242 1
O O26 4 0.4184 0.1916 0.1858 1
O O27 4 0.4641 0.6952 0.4962 1
O O28 4 0.4908 0.5154 0.3798 1
O O29 4 0.4978 0.6127 0.9430 1
] | 2.312 | 0.0 | 0.4877 | 0.0 |
MP | BaLi4O3 | data_[Ba8Li32O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [5.7987]
_cell_length_b [9.1950]
_cell_length_c [13.6912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [BaLi4O3]
_chemical_formula_sum '[Ba8 Li32 O24]'
_cell_volume [729.9946]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2267 0.8444 1
Ba Ba1 4 0.0000 0.2712 0.1578 1
Li Li2 8 0.1767 0.3876 0.5080 1
Li Li3 8 0.1776 0.1227 0.4946 1
Li Li4 4 0.0000 0.0498 0.6577 1
Li Li5 4 0.0000 0.0837 0.3232 1
Li Li6 4 0.0000 0.4165 0.6791 1
Li Li7 4 0.0000 0.4513 0.3418 1
O O8 8 0.2471 0.0074 0.2505 1
O O9 4 0.0000 0.0617 0.0102 1
O O10 4 0.0000 0.2471 0.6025 1
O O11 4 0.0000 0.2567 0.3977 1
O O12 4 0.0000 0.4309 0.9917 1
] | 3.574 | 0.086 | 0.5903 | 0.0827 |
MP | Na3VP2O9 | data_[Na6V2P4O18]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3186]
_cell_length_b [6.4701]
_cell_length_c [9.7667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3VP2O9]
_chemical_formula_sum '[Na6 V2 P4 O18]'
_cell_volume [378.3602]
_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 0.2234 0.5076 0.8250 1
Na Na1 2 0.2685 0.7500 0.1802 1
V V2 2 0.2121 0.2500 0.4218 1
P P3 2 0.2435 0.7500 0.4998 1
P P4 2 0.2603 0.2500 0.0970 1
O O5 4 0.1853 0.5584 0.3993 1
O O6 4 0.4009 0.0513 0.1247 1
O O7 2 0.0969 0.2500 0.9403 1
O O8 2 0.1095 0.2500 0.2051 1
O O9 2 0.1209 0.7500 0.6146 1
O O10 2 0.2778 0.2500 0.6001 1
O O11 2 0.4962 0.7500 0.5866 1
] | 0.435 | 0.036 | 0.1869 | 0.042 |
MP | UGeI6 | data_[U2Ge2I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ge 2.0100 1.2500 0.7700
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-31c]
_cell_length_a [7.5131]
_cell_length_b [7.5131]
_cell_length_c [13.7548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [UGeI6]
_chemical_formula_sum '[U2 Ge2 I12]'
_cell_volume [672.3861]
_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
[
U U0 2 0.0000 0.0000 0.0000 1
Ge Ge1 2 0.3333 0.6667 0.2500 1
I I2 12 0.0032 0.3308 0.8741 1
] | 0.073 | 0.056 | 0.0506 | 0.0594 |
MP | Li4Ti3Mn3(TeO8)2 | data_[Li8Ti6Mn6Te4O32]
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
Mn 1.5500 1.4000 0.6483
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.5622]
_cell_length_b [6.0182]
_cell_length_c [10.3158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0921]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li4Ti3Mn3(TeO8)2]
_chemical_formula_sum '[Li8 Ti6 Mn6 Te4 O32]'
_cell_volume [655.7233]
_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 0.1691 0.5000 0.4002 1
Li Li1 2 0.3294 0.0000 0.9017 1
Li Li2 2 0.4919 0.5000 0.9902 1
Li Li3 2 0.4998 0.5000 0.4918 1
Ti Ti4 4 0.4121 0.2489 0.2219 1
Ti Ti5 2 0.3236 0.5000 0.7216 1
Mn Mn6 4 0.0828 0.2498 0.7115 1
Mn Mn7 2 0.1686 0.0000 0.2124 1
Te Te8 2 0.1406 0.5000 0.9939 1
Te Te9 2 0.3341 0.0000 0.4937 1
O O10 4 0.0680 0.2482 0.0907 1
O O11 4 0.2450 0.2686 0.8161 1
O O12 4 0.2743 0.2366 0.3437 1
O O13 4 0.4240 0.2691 0.6076 1
O O14 2 0.0026 0.0000 0.8040 1
O O15 2 0.0118 0.5000 0.8577 1
O O16 2 0.1630 0.5000 0.6153 1
O O17 2 0.1689 0.0000 0.5786 1
O O18 2 0.3437 0.0000 0.1149 1
O O19 2 0.3504 0.5000 0.1195 1
O O20 2 0.4957 0.0000 0.3180 1
O O21 2 0.4989 0.5000 0.3114 1
] | 0.259 | 0.056 | 0.1304 | 0.0594 |
MP | Sb(PO3)4 | data_[Sb4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 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/c]
_cell_length_a [10.3543]
_cell_length_b [8.7836]
_cell_length_c [12.6289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.9085]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb(PO3)4]
_chemical_formula_sum '[Sb4 P16 O48]'
_cell_volume [918.3914]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1725 0.2273 0.4871 1
P P1 4 0.1036 0.5990 0.3444 1
P P2 4 0.1808 0.6567 0.0348 1
P P3 4 0.2959 0.1137 0.8112 1
P P4 4 0.4880 0.0031 0.7332 1
O O5 4 0.0329 0.1873 0.2732 1
O O6 4 0.0590 0.0321 0.8938 1
O O7 4 0.0788 0.7234 0.0718 1
O O8 4 0.1262 0.5111 0.9535 1
O O9 4 0.1839 0.1683 0.6699 1
O O10 4 0.2138 0.7215 0.4600 1
O O11 4 0.2303 0.5499 0.3184 1
O O12 4 0.3323 0.2103 0.9247 1
O O13 4 0.3451 0.0573 0.1925 1
O O14 4 0.3595 0.6377 0.1670 1
O O15 4 0.4294 0.1242 0.6275 1
O O16 4 0.4643 0.0639 0.8427 1
] | 0.005 | 0.056 | 0.0061 | 0.0594 |
MP | Na4SnS4 | data_[Na8Sn2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [7.9294]
_cell_length_b [7.9294]
_cell_length_c [7.0060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Na4SnS4]
_chemical_formula_sum '[Na8 Sn2 S8]'
_cell_volume [440.5027]
_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 0.0936 0.3018 0.5309 1
Sn Sn1 2 0.0000 0.0000 0.0000 1
S S2 8 0.0925 0.7608 0.1895 1
] | 2.078 | 0.0 | 0.4636 | 0.0 |
MP | BeF2 | data_[Be12F24]
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 [I-43m]
_cell_length_a [8.5609]
_cell_length_b [8.5609]
_cell_length_c [8.5609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [BeF2]
_chemical_formula_sum '[Be12 F24]'
_cell_volume [627.4111]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 12 0.0000 0.2500 0.5000 1
F F1 24 0.0333 0.3544 0.3544 1
] | 8.037 | 0.0 | 0.7936 | 0.0 |
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