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mpdb-2prop_clean

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Reduced Formula
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25
CIF
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762
8.74k
Bandgap (eV)
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3
6
Energy Above Hull (eV)
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norm_Bandgap (eV)
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norm_Energy Above Hull (eV)
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6
MP
LiBi(BO3)2
data_[Li2Bi2B4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 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 [4.6209] _cell_length_b [5.9867] _cell_length_c [9.0812] _cell_angle_alpha [90.0000] _cell_angle_beta [117.7933] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiBi(BO3)2] _chemical_formula_sum '[Li2 Bi2 B4 O12]' _cell_volume [222.2412] _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 0.5000 0.0000 0.0000 1 Bi Bi1 2 0.0000 0.0000 0.5000 1 B B2 4 0.2643 0.6389 0.7596 1 O O3 4 0.0111 0.0541 0.7374 1 O O4 4 0.2425 0.6879 0.6047 1 O O5 4 0.4538 0.1837 0.5939 1 ]
1.029
0.073
0.3201
0.0729
MP
AlGa3N4
data_[Al1Ga3N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.1914] _cell_length_b [3.1931] _cell_length_c [5.5289] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0354] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [AlGa3N4] _chemical_formula_sum '[Al1 Ga3 N4]' _cell_volume [91.6505] _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 [ Al Al0 1 0.0003 0.5000 0.6673 1 Ga Ga1 1 0.0003 0.0000 0.1663 1 Ga Ga2 1 0.4993 0.0000 0.8314 1 Ga Ga3 1 0.4994 0.5000 0.3351 1 N N4 1 0.1167 0.0000 0.8254 1 N N5 1 0.1194 0.5000 0.3412 1 N N6 1 0.6203 0.0000 0.1661 1 N N7 1 0.6319 0.5000 0.6672 1 ]
2.239
0.003
0.4804
0.0058
MP
Rb5HfFe(MoO4)6
data_[Rb10Hf2Fe2Mo12O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Hf 1.3000 1.5500 0.8500 Fe 1.8300 1.4000 0.8525 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3] _cell_length_a [10.2335] _cell_length_b [10.2335] _cell_length_c [15.2937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [173] _chemical_formula_structural [Rb5HfFe(MoO4)6] _chemical_formula_sum '[Rb10 Hf2 Fe2 Mo12 O48]' _cell_volume [1387.0399] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 6 0.0706 0.3153 0.2575 1 Rb Rb1 2 0.0000 0.0000 0.0101 1 Rb Rb2 2 0.3333 0.6667 0.0728 1 Hf Hf3 2 0.3333 0.6667 0.4732 1 Fe Fe4 2 0.3333 0.6667 0.8099 1 Mo Mo5 6 0.0267 0.3695 0.9208 1 Mo Mo6 6 0.0969 0.4104 0.6559 1 O O7 6 0.0471 0.2208 0.6408 1 O O8 6 0.0555 0.2355 0.8644 1 O O9 6 0.0595 0.3540 0.0322 1 O O10 6 0.0665 0.5912 0.1953 1 O O11 6 0.1559 0.5623 0.8851 1 O O12 6 0.1559 0.5112 0.5509 1 O O13 6 0.1738 0.6855 0.4002 1 O O14 6 0.2367 0.7457 0.7337 1 ]
3.228
0.038
0.5657
0.0438
MP
K5BaTaP4
data_[K20Ba4Ta4P16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [10.1900] _cell_length_b [17.8351] _cell_length_c [7.9966] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3895] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [K5BaTaP4] _chemical_formula_sum '[K20 Ba4 Ta4 P16]' _cell_volume [1452.8713] _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 0.0052 0.4695 0.5007 1 K K1 4 0.2065 0.2673 0.5010 1 K K2 4 0.2172 0.0702 0.6673 1 K K3 4 0.2785 0.4326 0.1956 1 K K4 4 0.4941 0.6402 0.1765 1 Ba Ba5 4 0.3013 0.2342 0.9956 1 Ta Ta6 4 0.4980 0.1675 0.3951 1 P P7 4 0.0015 0.2046 0.7923 1 P P8 4 0.1987 0.3947 0.8117 1 P P9 4 0.3041 0.1051 0.2825 1 P P10 4 0.4949 0.8281 0.1960 1 ]
1.268
0.0
0.3598
0.0
MP
BaPr2ZnS5
data_[Ba4Pr8Zn4S20] 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 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.9606] _cell_length_b [7.9606] _cell_length_c [13.7454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [BaPr2ZnS5] _chemical_formula_sum '[Ba4 Pr8 Zn4 S20]' _cell_volume [871.0713] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.2500 1 Pr Pr1 8 0.1622 0.3378 0.0000 1 Zn Zn2 4 0.0000 0.5000 0.2500 1 S S3 16 0.1487 0.3513 0.3658 1 S S4 4 0.0000 0.0000 0.0000 1 ]
1.172
0.001
0.3445
0.0024
MP
K3ZnNCl4O3
data_[K12Zn4N4Cl16O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Zn 1.6500 1.3500 0.8800 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.4790] _cell_length_b [9.8635] _cell_length_c [12.2875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K3ZnNCl4O3] _chemical_formula_sum '[K12 Zn4 N4 Cl16 O12]' _cell_volume [1148.8389] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.1237 0.0047 0.3169 1 K K1 4 0.0809 0.7500 0.0385 1 Zn Zn2 4 0.1795 0.7500 0.5922 1 N N3 4 0.1570 0.2500 0.7711 1 Cl Cl4 8 0.1929 0.0611 0.0506 1 Cl Cl5 4 0.0317 0.2500 0.4979 1 Cl Cl6 4 0.1278 0.7500 0.7757 1 O O7 8 0.0947 0.1383 0.7876 1 O O8 4 0.2142 0.7500 0.2414 1 ]
3.332
0.0
0.5733
0.0
MP
Li2Ni(CO3)2
data_[Li16Ni8C16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [10.7515] _cell_length_b [16.2122] _cell_length_c [5.4345] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Li2Ni(CO3)2] _chemical_formula_sum '[Li16 Ni8 C16 O48]' _cell_volume [947.2652] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 16 0.0491 0.1789 0.6605 1 Ni Ni1 8 0.0000 0.0000 0.0112 1 C C2 16 0.0327 0.1473 0.2076 1 O O3 16 0.0045 0.4012 0.8801 1 O O4 16 0.0403 0.1202 0.9833 1 O O5 16 0.0642 0.2237 0.2584 1 ]
2.946
0.077
0.5439
0.076
MP
EuZr3F15
data_[Eu4Zr12F60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 Zr 1.3300 1.5500 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [8.2814] _cell_length_b [8.2844] _cell_length_c [16.5733] _cell_angle_alpha [100.1777] _cell_angle_beta [100.1943] _cell_angle_gamma [100.1352] _symmetry_Int_Tables_number [2] _chemical_formula_structural [EuZr3F15] _chemical_formula_sum '[Eu4 Zr12 F60]' _cell_volume [1075.9779] _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 2 0.1784 0.3240 0.8748 1 Eu Eu1 2 0.3215 0.7491 0.5884 1 Zr Zr2 2 0.1758 0.3209 0.3723 1 Zr Zr3 2 0.2481 0.2489 0.6229 1 Zr Zr4 2 0.2495 0.8245 0.8399 1 Zr Zr5 2 0.2512 0.2526 0.1260 1 Zr Zr6 2 0.2522 0.8215 0.3372 1 Zr Zr7 2 0.3243 0.7566 0.0883 1 F F8 2 0.0043 0.7766 0.8881 1 F F9 2 0.0069 0.7755 0.3877 1 F F10 2 0.0324 0.7478 0.7322 1 F F11 2 0.0346 0.6824 0.5772 1 F F12 2 0.0492 0.7566 0.2380 1 F F13 2 0.0687 0.6904 0.0758 1 F F14 2 0.1518 0.0346 0.8401 1 F F15 2 0.1547 0.0541 0.3433 1 F F16 2 0.1843 0.5692 0.8246 1 F F17 2 0.1890 0.5530 0.3257 1 F F18 2 0.2153 0.9973 0.6100 1 F F19 2 0.2232 0.2172 0.0005 1 F F20 2 0.2268 0.2229 0.4957 1 F F21 2 0.2293 0.9964 0.1141 1 F F22 2 0.2460 0.5254 0.4751 1 F F23 2 0.2544 0.5496 0.9878 1 F F24 2 0.2740 0.5015 0.6408 1 F F25 2 0.2745 0.5043 0.1395 1 F F26 2 0.2746 0.2750 0.2535 1 F F27 2 0.2805 0.2733 0.7489 1 F F28 2 0.3126 0.8494 0.9736 1 F F29 2 0.3131 0.8517 0.4650 1 F F30 2 0.3452 0.8235 0.7348 1 F F31 2 0.3479 0.8105 0.2204 1 F F32 2 0.4324 0.3490 0.4055 1 F F33 2 0.4526 0.0231 0.3657 1 F F34 2 0.4650 0.0350 0.8807 1 F F35 2 0.4651 0.3449 0.9077 1 F F36 2 0.4933 0.7237 0.3603 1 F F37 2 0.4950 0.7245 0.8639 1 ]
0.015
0.002
0.0146
0.0042
MP
LiMgSb
data_[Li4Mg4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6567] _cell_length_b [6.6567] _cell_length_c [6.6567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [LiMgSb] _chemical_formula_sum '[Li4 Mg4 Sb4]' _cell_volume [294.9697] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 Mg Mg1 4 0.2500 0.2500 0.2500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
1.133
0.181
0.3381
0.145
MP
LiNd9Mo16O35
data_[Li2Nd18Mo32O70] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nd 1.1400 1.8500 1.2765 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.3387] _cell_length_b [8.7350] _cell_length_c [9.9026] _cell_angle_alpha [90.0000] _cell_angle_beta [102.0415] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [LiNd9Mo16O35] _chemical_formula_sum '[Li2 Nd18 Mo32 O70]' _cell_volume [1551.3780] _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 Nd Nd1 8 0.1548 0.2274 0.2024 1 Nd Nd2 4 0.1920 0.5000 0.9331 1 Nd Nd3 4 0.2019 0.5000 0.5340 1 Nd Nd4 2 0.0000 0.5000 0.0000 1 Mo Mo5 8 0.0017 0.3155 0.6440 1 Mo Mo6 8 0.0999 0.1619 0.8294 1 Mo Mo7 8 0.1119 0.1584 0.5514 1 Mo Mo8 4 0.0096 0.0000 0.3560 1 Mo Mo9 4 0.2110 0.0000 0.7455 1 O O10 8 0.0194 0.1632 0.2016 1 O O11 8 0.1009 0.3243 0.9804 1 O O12 8 0.1169 0.3230 0.4052 1 O O13 8 0.1182 0.3402 0.6930 1 O O14 8 0.2180 0.1656 0.8878 1 O O15 8 0.2295 0.1640 0.6074 1 O O16 4 0.0061 0.5000 0.2333 1 O O17 4 0.1020 0.0000 0.9867 1 O O18 4 0.1268 0.0000 0.3981 1 O O19 4 0.1752 0.5000 0.1887 1 O O20 4 0.2313 0.0000 0.2319 1 O O21 2 0.0000 0.5000 0.5000 1 ]
0.908
0.292
0.2976
0.2048
MP
TlBiS2
data_[Tl3Bi3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Bi 2.0200 1.6000 1.0350 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.1499] _cell_length_b [4.1499] _cell_length_c [22.3829] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TlBiS2] _chemical_formula_sum '[Tl3 Bi3 S6]' _cell_volume [333.8272] _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 [ Tl Tl0 3 -0.0000 -0.0000 0.5000 1 Bi Bi1 3 0.0000 0.0000 0.0000 1 S S2 6 0.0000 0.0000 0.2630 1 ]
0.495
0.0
0.2037
0.0
MP
TiVO4
data_[Ti2V2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.3964] _cell_length_b [3.8717] _cell_length_c [3.7255] _cell_angle_alpha [90.0000] _cell_angle_beta [110.5405] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [TiVO4] _chemical_formula_sum '[Ti2 V2 O8]' _cell_volume [140.4248] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 2 0.2423 0.5000 0.2539 1 V V1 2 0.0045 0.0000 0.9759 1 O O2 2 0.0442 0.5000 0.0534 1 O O3 2 0.2030 0.0000 0.2032 1 O O4 2 0.2938 0.5000 0.7986 1 O O5 2 0.4622 0.5000 0.4651 1 ]
1.559
0.05
0.4016
0.0544
MP
Na4SrU3O12
data_[Na8Sr2U6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sr 0.9500 2.0000 1.3200 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.6909] _cell_length_b [8.6909] _cell_length_c [8.6909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Na4SrU3O12] _chemical_formula_sum '[Na8 Sr2 U6 O24]' _cell_volume [656.4293] _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 0.2500 0.2500 0.2500 1 Sr Sr1 2 0.0000 0.0000 0.0000 1 U U2 6 0.0000 0.0000 0.5000 1 O O3 12 0.0000 0.0000 0.2764 1 O O4 12 0.0000 0.2500 0.5000 1 ]
2.082
0.09
0.4641
0.0857
MP
Li2V3CrO8
data_[Li2V3Cr1O8] 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 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.8962] _cell_length_b [5.9642] _cell_length_c [5.9923] _cell_angle_alpha [60.4420] _cell_angle_beta [60.8048] _cell_angle_gamma [60.4800] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li2V3CrO8] _chemical_formula_sum '[Li2 V3 Cr1 O8]' _cell_volume [150.9395] _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 0.0000 0.5000 0.5000 1 Li Li1 1 0.5000 0.0000 0.5000 1 V V2 1 0.0000 0.5000 0.0000 1 V V3 1 0.5000 0.0000 0.0000 1 V V4 1 0.5000 0.5000 0.0000 1 Cr Cr5 1 0.0000 0.0000 0.0000 1 O O6 2 0.2385 0.2359 0.7842 1 O O7 2 0.2543 0.7321 0.7968 1 O O8 2 0.2684 0.2572 0.2192 1 O O9 2 0.2749 0.7668 0.2063 1 ]
0.671
0.084
0.2477
0.0813
MP
Ni3P4(NO8)2
data_[Ni6P8N4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.4986] _cell_length_b [7.8913] _cell_length_c [9.0067] _cell_angle_alpha [90.0000] _cell_angle_beta [94.8709] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ni3P4(NO8)2] _chemical_formula_sum '[Ni6 P8 N4 O32]' _cell_volume [672.6696] _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 [ Ni Ni0 4 0.3692 0.6294 0.4974 1 Ni Ni1 2 0.5000 0.0000 0.5000 1 P P2 4 0.2162 0.5606 0.7794 1 P P3 4 0.3981 0.2137 0.2217 1 N N4 4 0.0548 0.0230 0.4740 1 O O5 4 0.0582 0.5657 0.8355 1 O O6 4 0.2048 0.6494 0.6320 1 O O7 4 0.2459 0.1387 0.2630 1 O O8 4 0.2474 0.5153 0.3519 1 O O9 4 0.3245 0.6291 0.9001 1 O O10 4 0.3715 0.1130 0.6526 1 O O11 4 0.4508 0.0847 0.1102 1 O O12 4 0.4928 0.2129 0.3683 1 ]
0.579
0.328
0.2256
0.2222
MP
LiSbP2O7
data_[Li2Sb2P4O14] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8039] _cell_length_b [6.8175] _cell_length_c [6.8558] _cell_angle_alpha [79.9919] _cell_angle_beta [65.8192] _cell_angle_gamma [83.9219] _symmetry_Int_Tables_number [2] _chemical_formula_structural [LiSbP2O7] _chemical_formula_sum '[Li2 Sb2 P4 O14]' _cell_volume [285.4830] _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 0.3909 0.8143 0.0748 1 Sb Sb1 2 0.1099 0.7014 0.7423 1 P P2 2 0.2212 0.1619 0.7781 1 P P3 2 0.3412 0.3875 0.3164 1 O O4 2 0.0557 0.3181 0.9134 1 O O5 2 0.0900 0.0112 0.7386 1 O O6 2 0.1886 0.2551 0.2825 1 O O7 2 0.2601 0.6019 0.3357 1 O O8 2 0.3511 0.2909 0.5505 1 O O9 2 0.3789 0.0713 0.8722 1 O O10 2 0.4273 0.6450 0.8437 1 ]
3.434
0.036
0.5806
0.042
MP
CaH2(CO2)2
data_[Ca4H8C8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 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 [P4_32_12] _cell_length_a [6.8838] _cell_length_b [6.8838] _cell_length_c [9.4994] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [96] _chemical_formula_structural [CaH2(CO2)2] _chemical_formula_sum '[Ca4 H8 C8 O16]' _cell_volume [450.1408] _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 0.2137 0.2137 0.5000 1 H H1 8 0.1299 0.6715 0.6745 1 C C2 8 0.1896 0.7037 0.5686 1 O O3 8 0.0610 0.2772 0.7365 1 O O4 8 0.1215 0.7811 0.9651 1 ]
4.661
0.134
0.6556
0.1159
MP
NaLiB2(H5N)2
data_[Na4Li4B8H40N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Li 0.9800 1.4500 0.9000 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 [Pca2_1] _cell_length_a [14.8096] _cell_length_b [7.2933] _cell_length_c [5.4308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [NaLiB2(H5N)2] _chemical_formula_sum '[Na4 Li4 B8 H40 N8]' _cell_volume [586.5895] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1682 0.3022 0.9334 1 Li Li1 4 0.1774 0.8176 0.5642 1 B B2 4 0.1416 0.1588 0.4497 1 B B3 4 0.1608 0.6863 0.0357 1 H H4 4 0.0150 0.2635 0.3048 1 H H5 4 0.0434 0.0700 0.1809 1 H H6 4 0.0443 0.7688 0.2499 1 H H7 4 0.0866 0.5754 0.3391 1 H H8 4 0.1158 0.0744 0.6377 1 H H9 4 0.1208 0.6171 0.8558 1 H H10 4 0.1705 0.3101 0.5179 1 H H11 4 0.1870 0.8395 0.9667 1 H H12 4 0.2064 0.0727 0.3650 1 H H13 4 0.2283 0.5917 0.0759 1 N N14 4 0.0697 0.1896 0.2464 1 N N15 4 0.1045 0.7026 0.2770 1 ]
3.908
0.103
0.612
0.095
MP
Rb3NdF6
data_[Rb6Nd2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nd 1.1400 1.8500 1.2765 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.4714] _cell_length_b [7.4714] _cell_length_c [9.7278] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Rb3NdF6] _chemical_formula_sum '[Rb6 Nd2 F12]' _cell_volume [543.0191] _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 [ Rb Rb0 4 0.0000 0.5000 0.2500 1 Rb Rb1 2 0.0000 0.0000 0.5000 1 Nd Nd2 2 0.0000 0.0000 0.0000 1 F F3 8 0.0000 0.3058 0.0000 1 F F4 4 0.0000 0.0000 0.2371 1 ]
4.527
0.089
0.6483
0.0849
MP
SmPO4
data_[Sm4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 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 [6.4016] _cell_length_b [6.9648] _cell_length_c [8.1156] _cell_angle_alpha [90.0000] _cell_angle_beta [125.7988] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SmPO4] _chemical_formula_sum '[Sm4 P4 O16]' _cell_volume [293.4801] _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 0.1884 0.1552 0.2844 1 P P1 4 0.3092 0.6605 0.1978 1 O O2 4 0.1181 0.6664 0.6174 1 O O3 4 0.1849 0.5030 0.2496 1 O O4 4 0.3417 0.6002 0.0298 1 O O5 4 0.4118 0.2096 0.1225 1 ]
5.844
0.002
0.7124
0.0042
MP
Tm2MgSe4
data_[Tm16Mg8Se32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Mg 1.3100 1.5000 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [13.1227] _cell_length_b [7.8217] _cell_length_c [13.3873] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [Tm2MgSe4] _chemical_formula_sum '[Tm16 Mg8 Se32]' _cell_volume [1374.0968] _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 [ Tm Tm0 4 0.1077 0.8839 0.3137 1 Tm Tm1 4 0.1269 0.3823 0.6738 1 Tm Tm2 4 0.1337 0.6303 0.0095 1 Tm Tm3 4 0.1337 0.1303 0.0088 1 Mg Mg4 4 0.1115 0.3829 0.3095 1 Mg Mg5 4 0.1262 0.8794 0.6785 1 Se Se6 4 0.0139 0.8769 0.1226 1 Se Se7 4 0.0222 0.3754 0.1292 1 Se Se8 4 0.0338 0.3771 0.8690 1 Se Se9 4 0.0434 0.8758 0.8645 1 Se Se10 4 0.2116 0.8810 0.4957 1 Se Se11 4 0.2131 0.3808 0.4825 1 Se Se12 4 0.2315 0.1311 0.2236 1 Se Se13 4 0.2323 0.6343 0.2221 1 ]
1.178
0.046
0.3455
0.0509
MP
Na3Y(Si2O5)3
data_[Na12Y4Si24O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [18.7089] _cell_length_b [8.5071] _cell_length_c [10.6204] _cell_angle_alpha [90.0000] _cell_angle_beta [124.4046] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Na3Y(Si2O5)3] _chemical_formula_sum '[Na12 Y4 Si24 O60]' _cell_volume [1394.6388] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.0099 0.2506 0.2595 1 Na Na1 4 0.2105 0.0000 0.8828 1 Y Y2 2 0.0000 0.0000 0.5000 1 Y Y3 2 0.0000 0.5000 0.0000 1 Si Si4 8 0.1503 0.1790 0.1166 1 Si Si5 8 0.1505 0.3230 0.6841 1 Si Si6 4 0.1526 0.5000 0.4370 1 Si Si7 4 0.1526 0.0000 0.3679 1 O O8 8 0.0836 0.3058 0.9978 1 O O9 8 0.0852 0.1920 0.6714 1 O O10 8 0.1429 0.3457 0.5227 1 O O11 8 0.1431 0.1541 0.2633 1 O O12 8 0.2497 0.2638 0.8204 1 O O13 4 0.0751 0.0000 0.3911 1 O O14 4 0.0752 0.5000 0.2597 1 O O15 4 0.1374 0.5000 0.7345 1 O O16 4 0.1384 0.0000 0.0400 1 O O17 4 0.2499 0.0000 0.5271 1 ]
4.609
0.0
0.6528
0.0
MP
LiV2(SiO4)2
data_[Li2V4Si4O16] 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 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1] _cell_length_a [4.8713] _cell_length_b [10.1126] _cell_length_c [5.8453] _cell_angle_alpha [90.0000] _cell_angle_beta [90.4106] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [LiV2(SiO4)2] _chemical_formula_sum '[Li2 V4 Si4 O16]' _cell_volume [287.9431] _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 0.2414 0.2816 0.7982 1 V V1 2 0.2451 0.0320 0.4907 1 V V2 2 0.2547 0.5650 0.0102 1 Si Si3 2 0.1921 0.8937 0.9973 1 Si Si4 2 0.3172 0.7050 0.5117 1 O O5 2 0.0130 0.1816 0.5041 1 O O6 2 0.0299 0.9682 0.2172 1 O O7 2 0.0410 0.9814 0.7887 1 O O8 2 0.0831 0.7419 0.9970 1 O O9 2 0.3902 0.8639 0.5128 1 O O10 2 0.4772 0.4043 0.9861 1 O O11 2 0.4805 0.6230 0.7169 1 O O12 2 0.4888 0.6352 0.2958 1 ]
0.823
0.084
0.2807
0.0813
MP
Li7VN4
data_[Li14V2N8] 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 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [6.7783] _cell_length_b [6.7783] _cell_length_c [4.8946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [137] _chemical_formula_structural [Li7VN4] _chemical_formula_sum '[Li14 V2 N8]' _cell_volume [224.8844] _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 8 0.2366 0.2366 0.0000 1 Li Li1 4 0.0000 0.5000 0.4128 1 Li Li2 2 0.0000 0.0000 0.0000 1 V V3 2 0.0000 0.0000 0.5000 1 N N4 8 0.0000 0.2250 0.7117 1 ]
2.187
0.007
0.4751
0.0115
MP
TlPPbS4
data_[Tl4P4Pb4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.5231] _cell_length_b [6.6646] _cell_length_c [8.9467] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TlPPbS4] _chemical_formula_sum '[Tl4 P4 Pb4 S16]' _cell_volume [746.7085] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.1083 0.2500 0.1291 1 P P1 4 0.1531 0.7500 0.3734 1 Pb Pb2 4 0.1296 0.2500 0.6049 1 S S3 8 0.2485 0.0040 0.8634 1 S S4 4 0.0498 0.7500 0.1948 1 S S5 4 0.0691 0.7500 0.5718 1 ]
2.08
0.0
0.4639
0.0
MP
LiFeF3
data_[Li4Fe4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.2722] _cell_length_b [5.3678] _cell_length_c [10.0551] _cell_angle_alpha [95.3588] _cell_angle_beta [100.3934] _cell_angle_gamma [118.9115] _symmetry_Int_Tables_number [1] _chemical_formula_structural [LiFeF3] _chemical_formula_sum '[Li4 Fe4 F12]' _cell_volume [239.5549] _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 0.0385 0.7268 0.4435 1 Li Li1 1 0.2019 0.5008 0.9298 1 Li Li2 1 0.7778 0.5000 0.0672 1 Li Li3 1 0.9684 0.2936 0.5673 1 Fe Fe4 1 0.2401 0.2627 0.2518 1 Fe Fe5 1 0.4260 0.0724 0.7519 1 Fe Fe6 1 0.5774 0.9193 0.2480 1 Fe Fe7 1 0.7491 0.7416 0.7480 1 F F8 1 0.0195 0.9900 0.6213 1 F F9 1 0.1599 0.8084 0.8621 1 F F10 1 0.1741 0.5313 0.1194 1 F F11 1 0.3253 0.9896 0.3651 1 F F12 1 0.3368 0.6794 0.6301 1 F F13 1 0.5023 0.1956 0.1405 1 F F14 1 0.5219 0.4655 0.8810 1 F F15 1 0.6395 0.6485 0.3604 1 F F16 1 0.6754 0.3540 0.6400 1 F F17 1 0.8342 0.1291 0.8594 1 F F18 1 0.8489 0.8752 0.1376 1 F F19 1 0.9831 0.3160 0.3756 1 ]
3.453
0.052
0.5819
0.056
MP
Li2Mn2(SO4)3
data_[Li8Mn8S12O48] 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 [Pbcn] _cell_length_a [12.6058] _cell_length_b [8.7703] _cell_length_c [9.0238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Li2Mn2(SO4)3] _chemical_formula_sum '[Li8 Mn8 S12 O48]' _cell_volume [997.6472] _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 0.1812 0.2159 0.2777 1 Mn Mn1 8 0.1092 0.2525 0.9589 1 S S2 8 0.1475 0.1024 0.6057 1 S S3 4 0.0000 0.4527 0.2500 1 O O4 8 0.0355 0.1361 0.5786 1 O O5 8 0.0551 0.4553 0.8619 1 O O6 8 0.0802 0.3512 0.1768 1 O O7 8 0.1630 0.0667 0.1143 1 O O8 8 0.1835 0.1717 0.7490 1 O O9 8 0.2144 0.1646 0.4826 1 ]
4.675
0.005
0.6563
0.0088
MP
RhN5O7
data_[Rh4N20O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4840] _cell_length_b [9.2861] _cell_length_c [14.3321] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0448] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [RhN5O7] _chemical_formula_sum '[Rh4 N20 O28]' _cell_volume [840.6853] _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 [ Rh Rh0 4 0.0204 0.6657 0.5040 1 N N1 4 0.0907 0.2324 0.4263 1 N N2 4 0.0950 0.1881 0.6204 1 N N3 4 0.2384 0.5821 0.3579 1 N N4 4 0.3342 0.7265 0.0400 1 N N5 4 0.3866 0.5296 0.7759 1 O O6 4 0.0071 0.0709 0.6161 1 O O7 4 0.1545 0.0112 0.0658 1 O O8 4 0.1846 0.6414 0.2815 1 O O9 4 0.2406 0.2338 0.6828 1 O O10 4 0.3618 0.0136 0.8894 1 O O11 4 0.4097 0.6839 0.9738 1 O O12 4 0.4131 0.7200 0.1257 1 ]
0.6
0.774
0.2308
0.3901
MP
Cs2TlGaCl6
data_[Cs8Tl4Ga4Cl24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Tl 1.6200 1.9000 1.3325 Ga 1.8100 1.3000 0.7600 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [10.9653] _cell_length_b [10.9653] _cell_length_c [10.9653] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Cs2TlGaCl6] _chemical_formula_sum '[Cs8 Tl4 Ga4 Cl24]' _cell_volume [1318.4595] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 8 0.2500 0.2500 0.2500 1 Tl Tl1 4 0.0000 0.0000 0.5000 1 Ga Ga2 4 0.0000 0.0000 0.0000 1 Cl Cl3 24 0.0000 0.0000 0.2195 1 ]
2.66
0.056
0.5199
0.0594
MP
Ba2Zn3(PO3)10
data_[Ba4Zn6P20O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [10.8961] _cell_length_b [5.4348] _cell_length_c [22.8810] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3985] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [Ba2Zn3(PO3)10] _chemical_formula_sum '[Ba4 Zn6 P20 O60]' _cell_volume [1285.6967] _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 0.3898 0.4953 0.5756 1 Zn Zn1 2 0.0000 0.4716 0.7500 1 Zn Zn2 2 0.0000 0.5000 0.0000 1 Zn Zn3 2 0.5000 0.4493 0.2500 1 P P4 4 0.0428 0.2157 0.6295 1 P P5 4 0.1609 0.0154 0.9778 1 P P6 4 0.2751 0.2230 0.2957 1 P P7 4 0.3178 0.0439 0.6957 1 P P8 4 0.3710 0.0936 0.4257 1 O O9 4 0.0056 0.2471 0.8166 1 O O10 4 0.0467 0.0079 0.9139 1 O O11 4 0.0553 0.4376 0.5928 1 O O12 4 0.1464 0.3167 0.2567 1 O O13 4 0.1491 0.2344 0.0163 1 O O14 4 0.1682 0.2377 0.5052 1 O O15 4 0.1735 0.0556 0.6491 1 O O16 4 0.2610 0.1156 0.3581 1 O O17 4 0.2894 0.0747 0.9590 1 O O18 4 0.3033 0.0297 0.7637 1 O O19 4 0.3738 0.1945 0.1823 1 O O20 4 0.3849 0.2823 0.6907 1 O O21 4 0.3904 0.3940 0.3095 1 O O22 4 0.3962 0.3447 0.4545 1 O O23 4 0.4846 0.0500 0.9208 1 ]
4.945
0.006
0.6704
0.0101
MP
Ba2YBr7
data_[Ba8Y4Br28] 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 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.5935] _cell_length_b [8.6671] _cell_length_c [11.3633] _cell_angle_alpha [90.0000] _cell_angle_beta [128.9463] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ba2YBr7] _chemical_formula_sum '[Ba8 Y4 Br28]' _cell_volume [1347.6014] _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 0.1950 0.5137 0.7996 1 Y Y1 4 0.0000 0.0520 0.7500 1 Br Br2 8 0.0901 0.8416 0.5566 1 Br Br3 8 0.1207 0.2226 0.4357 1 Br Br4 8 0.1897 0.1263 0.8393 1 Br Br5 4 0.0000 0.3995 0.7500 1 ]
3.24
0.088
0.5666
0.0842
MP
BeAsRu2
data_[Be2As2Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 As 2.1800 1.1500 0.6600 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [9.1759] _cell_length_b [9.9898] _cell_length_c [14.0617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [BeAsRu2] _chemical_formula_sum '[Be2 As2 Ru4]' _cell_volume [1288.9714] _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 [ Be Be0 2 0.0000 0.0000 0.0000 1 As As1 2 0.0000 0.5000 0.5000 1 Ru Ru2 4 0.2461 0.5000 0.5000 1 ]
0.143
3.155
0.0844
0.8081
MP
MnVCuO4
data_[Mn4V4Cu4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 V 1.6300 1.3500 0.7775 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.9245] _cell_length_b [8.8752] _cell_length_c [6.4384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [MnVCuO4] _chemical_formula_sum '[Mn4 V4 Cu4 O16]' _cell_volume [338.5387] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.5000 0.0000 1 V V1 4 0.0000 0.1391 0.7500 1 Cu Cu2 4 0.0000 0.1763 0.2500 1 O O3 8 0.0000 0.2529 0.5296 1 O O4 8 0.2460 0.0205 0.7500 1 ]
1.116
0.034
0.3352
0.0402
MP
Li7SbO6
data_[Li7Sb1O6] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.4229] _cell_length_b [5.4726] _cell_length_c [5.8968] _cell_angle_alpha [63.5778] _cell_angle_beta [64.3387] _cell_angle_gamma [60.9761] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li7SbO6] _chemical_formula_sum '[Li7 Sb1 O6]' _cell_volume [131.6647] _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 0.1046 0.7398 0.6206 1 Li Li1 1 0.3482 0.3458 0.9929 1 Li Li2 1 0.4761 0.1439 0.6185 1 Li Li3 1 0.4982 0.9014 0.3670 1 Li Li4 1 0.6235 0.6410 0.0513 1 Li Li5 1 0.7923 0.4996 0.6253 1 Li Li6 1 0.9123 0.2399 0.3552 1 Sb Sb7 1 0.0048 0.9864 0.0064 1 O O8 1 0.0870 0.3628 0.7918 1 O O9 1 0.2348 0.9174 0.2351 1 O O10 1 0.3805 0.7659 0.7662 1 O O11 1 0.6338 0.2180 0.2318 1 O O12 1 0.7833 0.0945 0.7475 1 O O13 1 0.8913 0.6324 0.2329 1 ]
3.522
0.009
0.5867
0.014
MP
Li4FeSi2O7
data_[Li8Fe2Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [9.6196] _cell_length_b [4.5569] _cell_length_c [6.8576] _cell_angle_alpha [90.0000] _cell_angle_beta [100.5535] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Li4FeSi2O7] _chemical_formula_sum '[Li8 Fe2 Si4 O14]' _cell_volume [295.5199] _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 0.1490 0.0178 0.4370 1 Li Li1 4 0.2128 0.5063 0.1475 1 Fe Fe2 2 0.0000 0.0010 0.0000 1 Si Si3 4 0.0755 0.4902 0.7092 1 O O4 4 0.0518 0.2873 0.2288 1 O O5 4 0.1324 0.7271 0.8867 1 O O6 4 0.2045 0.2940 0.6568 1 O O7 2 0.0000 0.6821 0.5000 1 ]
3.552
0.019
0.5888
0.0254
MP
Mg(IO3)2
data_[Mg4I8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [5.3903] _cell_length_b [5.7045] _cell_length_c [17.2638] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [Mg(IO3)2] _chemical_formula_sum '[Mg4 I8 O24]' _cell_volume [530.8423] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2131 0.3320 0.9053 1 I I1 4 0.0317 0.6369 0.0753 1 I I2 4 0.2466 0.7792 0.7065 1 O O3 4 0.0255 0.4738 0.7986 1 O O4 4 0.0305 0.0233 0.1575 1 O O5 4 0.0663 0.8826 0.4836 1 O O6 4 0.1101 0.9957 0.3365 1 O O7 4 0.1196 0.6211 0.6208 1 O O8 4 0.2355 0.3298 0.4531 1 ]
3.106
0.044
0.5565
0.0492
MP
In2Sn2O7
data_[In16Sn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.3858] _cell_length_b [10.3858] _cell_length_c [10.3858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [In2Sn2O7] _chemical_formula_sum '[In16 Sn16 O56]' _cell_volume [1120.2478] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 16 0.1250 0.1250 0.6250 1 Sn Sn1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.2168 1 O O3 8 0.0000 0.0000 0.5000 1 ]
0.282
0.093
0.1386
0.0879
MP
Dy2Zr2O7
data_[Dy8Zr8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [7.3219] _cell_length_b [7.3219] _cell_length_c [12.6268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [92] _chemical_formula_structural [Dy2Zr2O7] _chemical_formula_sum '[Dy8 Zr8 O28]' _cell_volume [676.9230] _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 [ Dy Dy0 8 0.1268 0.6378 0.8646 1 Zr Zr1 8 0.1015 0.1300 0.1547 1 O O2 8 0.0694 0.0930 0.3364 1 O O3 8 0.0847 0.6724 0.6761 1 O O4 8 0.1369 0.6543 0.0438 1 O O5 4 0.1571 0.1571 0.0000 1 ]
4.021
0.078
0.619
0.0768
MP
NaSbF4
data_[Na4Sb4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.1620] _cell_length_b [5.7078] _cell_length_c [8.6354] _cell_angle_alpha [90.0000] _cell_angle_beta [90.5771] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NaSbF4] _chemical_formula_sum '[Na4 Sb4 F16]' _cell_volume [402.2820] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.1444 0.2099 0.3347 1 Sb Sb1 4 0.3298 0.7100 0.1498 1 F F2 4 0.1127 0.6241 0.6741 1 F F3 4 0.1814 0.0728 0.5872 1 F F4 4 0.2915 0.5647 0.3575 1 F F5 4 0.4012 0.0044 0.2951 1 ]
4.313
0.0
0.6363
0.0
MP
PtCl2
data_[Pt2Cl4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pt 2.2800 1.3500 0.8050 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [4.3844] _cell_length_b [11.3868] _cell_length_c [3.4513] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [PtCl2] _chemical_formula_sum '[Pt2 Cl4]' _cell_volume [172.3009] _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 [ Pt Pt0 2 0.0000 0.0000 0.5000 1 Cl Cl1 4 0.1493 0.1239 0.0000 1 ]
1.136
0.046
0.3386
0.0509
MP
CaSmMnSnO6
data_[Ca2Sm2Mn2Sn2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sm 1.1700 1.8500 1.2290 Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [5.5112] _cell_length_b [5.8518] _cell_length_c [9.5020] _cell_angle_alpha [90.0000] _cell_angle_beta [125.0941] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [CaSmMnSnO6] _chemical_formula_sum '[Ca2 Sm2 Mn2 Sn2 O12]' _cell_volume [250.7336] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.2345 0.1910 0.2481 1 Sm Sm1 2 0.7700 0.3214 0.7516 1 Mn Mn2 2 0.5027 0.2460 0.0002 1 Sn Sn3 2 0.0009 0.2407 0.4991 1 O O4 2 0.1482 0.0646 0.9493 1 O O5 2 0.2377 0.4409 0.4446 1 O O6 2 0.3682 0.2129 0.7583 1 O O7 2 0.6404 0.2844 0.2412 1 O O8 2 0.7562 0.0643 0.5589 1 O O9 2 0.8410 0.4470 0.0486 1 ]
1.246
0.051
0.3564
0.0552
MP
Sn(CO2)2
data_[Sn4C8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.5613] _cell_length_b [5.7992] _cell_length_c [8.5011] _cell_angle_alpha [90.0000] _cell_angle_beta [125.1939] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sn(CO2)2] _chemical_formula_sum '[Sn4 C8 O16]' _cell_volume [425.4903] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 4 0.0000 0.1017 0.7500 1 C C1 8 0.1987 0.2951 0.5316 1 O O2 8 0.0699 0.1920 0.4627 1 O O3 8 0.2480 0.4632 0.6459 1 ]
2.621
0.083
0.5165
0.0805
MP
Hg3(TeCl)2
data_[Hg12Te8Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I2_13] _cell_length_a [9.6567] _cell_length_b [9.6567] _cell_length_c [9.6567] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [199] _chemical_formula_structural [Hg3(TeCl)2] _chemical_formula_sum '[Hg12 Te8 Cl8]' _cell_volume [900.4940] _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 [ Hg Hg0 12 0.0000 0.2500 0.9327 1 Te Te1 8 0.0287 0.4713 0.5287 1 Cl Cl2 8 0.2406 0.2406 0.2406 1 ]
1.913
0.0
0.4454
0.0
MP
K3Ge17
data_[K24Ge136] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [15.9963] _cell_length_b [15.9963] _cell_length_c [15.9963] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [K3Ge17] _chemical_formula_sum '[K24 Ge136]' _cell_volume [4093.1606] _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 16 0.1250 0.1250 0.1250 1 K K1 8 0.0000 0.0000 0.5000 1 Ge Ge2 96 0.0024 0.1925 0.3075 1 Ge Ge3 32 0.0947 0.0947 0.9053 1 Ge Ge4 8 0.0000 0.0000 0.0000 1 ]
0.059
0.0
0.0429
0.0
MP
Li3ZnPCO7
data_[Li6Zn2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.9309] _cell_length_b [6.4515] _cell_length_c [8.4741] _cell_angle_alpha [90.0000] _cell_angle_beta [92.3534] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Li3ZnPCO7] _chemical_formula_sum '[Li6 Zn2 P2 C2 O14]' _cell_volume [269.3469] _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 0.2313 0.5173 0.7364 1 Li Li1 2 0.2558 0.2500 0.0866 1 Zn Zn2 2 0.2252 0.7500 0.3535 1 P P3 2 0.2874 0.2500 0.4103 1 C C4 2 0.2709 0.7500 0.0423 1 O O5 4 0.1837 0.0622 0.3105 1 O O6 2 0.0210 0.7500 0.0823 1 O O7 2 0.1864 0.2500 0.5816 1 O O8 2 0.3337 0.7500 0.8943 1 O O9 2 0.3946 0.7500 0.5773 1 O O10 2 0.4664 0.7500 0.1504 1 ]
4.543
0.053
0.6492
0.0569
MP
CsAg5Te3
data_[Cs4Ag20Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [14.9188] _cell_length_b [14.9188] _cell_length_c [4.6545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [CsAg5Te3] _chemical_formula_sum '[Cs4 Ag20 Te12]' _cell_volume [1035.9626] _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 0.1125 0.8875 0.5000 1 Ag Ag1 8 0.0173 0.6039 0.5000 1 Ag Ag2 8 0.0794 0.2876 0.0000 1 Ag Ag3 4 0.1782 0.1782 0.5000 1 Te Te4 8 0.1170 0.6714 0.0000 1 Te Te5 4 0.1016 0.1016 0.0000 1 ]
0.02
0.0
0.0183
0.0
MP
Ag2PO3F
data_[Ag16P8O24F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.4438] _cell_length_b [5.6509] _cell_length_c [15.2492] _cell_angle_alpha [90.0000] _cell_angle_beta [92.3098] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Ag2PO3F] _chemical_formula_sum '[Ag16 P8 O24 F8]' _cell_volume [813.1197] _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 [ Ag Ag0 8 0.1506 0.4630 0.6670 1 Ag Ag1 4 0.0000 0.0000 0.0000 1 Ag Ag2 4 0.0000 0.0279 0.2500 1 P P3 8 0.1876 0.4562 0.8798 1 O O4 8 0.0729 0.2661 0.8659 1 O O5 8 0.1611 0.1414 0.1085 1 O O6 8 0.1745 0.3356 0.3151 1 F F7 8 0.1543 0.4292 0.4735 1 ]
1.08
0.005
0.329
0.0088
MP
Li3Co2SnO6
data_[Li6Co4Sn2O12] 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 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.0589] _cell_length_b [3.0664] _cell_length_c [6.0615] _cell_angle_alpha [90.0000] _cell_angle_beta [103.7349] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3Co2SnO6] _chemical_formula_sum '[Li6 Co4 Sn2 O12]' _cell_volume [235.7825] _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 0.1744 0.5000 0.3312 1 Li Li1 2 0.0000 0.0000 0.0000 1 Co Co2 4 0.1754 0.5000 0.8492 1 Sn Sn3 2 0.0000 0.0000 0.5000 1 O O4 4 0.0024 0.5000 0.7414 1 O O5 4 0.1624 0.0000 0.5997 1 O O6 4 0.1692 0.0000 0.0770 1 ]
0.032
0.077
0.0266
0.076
MP
K3NaP4(H2O7)2
data_[K12Na4P16H16O56] 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 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 [Cc] _cell_length_a [17.1519] _cell_length_b [7.3037] _cell_length_c [11.1705] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2185] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [K3NaP4(H2O7)2] _chemical_formula_sum '[K12 Na4 P16 H16 O56]' _cell_volume [1377.1505] _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 0.1393 0.3322 0.9714 1 K K1 4 0.3602 0.1677 0.0283 1 K K2 4 0.4989 0.3004 0.7506 1 Na Na3 4 0.2510 0.2509 0.5000 1 P P4 4 0.0692 0.2547 0.6062 1 P P5 4 0.1950 0.0213 0.7558 1 P P6 4 0.3051 0.4789 0.2446 1 P P7 4 0.4313 0.2376 0.3923 1 H H8 4 0.0071 0.4167 0.7328 1 H H9 4 0.1995 0.3261 0.2659 1 H H10 4 0.3006 0.1754 0.7343 1 H H11 4 0.4971 0.4856 0.4919 1 O O12 4 0.0027 0.1130 0.5851 1 O O13 4 0.0357 0.4356 0.6573 1 O O14 4 0.1112 0.2967 0.5028 1 O O15 4 0.1319 0.1892 0.7266 1 O O16 4 0.1562 0.1533 0.1998 1 O O17 4 0.2221 0.0291 0.8914 1 O O18 4 0.2343 0.4261 0.3139 1 O O19 4 0.2657 0.0745 0.6866 1 O O20 4 0.2775 0.4703 0.1092 1 O O21 4 0.3433 0.3451 0.7999 1 O O22 4 0.3687 0.3134 0.2742 1 O O23 4 0.3895 0.2057 0.4981 1 O O24 4 0.4687 0.0737 0.3400 1 O O25 4 0.4972 0.3906 0.4185 1 ]
5.293
0.004
0.6874
0.0073