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c-bone
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ricci_pf_2

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1
Material ID
string
dope_type
string
pf_at_300K
string
pf_at_500K
string
pf_at_700K
string
pf_at_1000K
string
CIF
string
gap
string
Database
string
Reduced Formula
string
norm_pf_at_300K
string
norm_pf_at_500K
string
norm_pf_at_700K
string
norm_pf_at_1000K
string
mp-676725
0
928031892030940.0
1032309221037408.4
999652833794138.6
924997082111183.0
data_[Lu6Nb2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [8.0251] _cell_length_b [5.2539] _cell_length_c [7.3940] _cell_angle_alpha [90.0000] _cell_angle_beta [117.3141] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [Lu3NbO7] _chemical_formula_sum '[Lu6 Nb2 O14]' _cell_volume [276.9927] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 2 0.0012 0.5000 0.4997 1 Lu Lu1 2 0.2563 0.0298 0.8797 1 Lu Lu2 2 0.7447 0.0268 0.6217 1 Nb Nb3 2 0.5022 0.4943 0.2709 1 O O4 2 0.0001 0.2607 0.7492 1 O O5 2 0.2444 0.2517 0.1589 1 O O6 2 0.2580 0.2623 0.5952 1 O O7 2 0.4745 0.2834 0.9897 1 O O8 2 0.5261 0.2781 0.5040 1 O O9 2 0.7473 0.2610 0.3381 1 O O10 2 0.7482 0.2587 0.9090 1 ]
2.06089497371289
Ricci_MP
Lu3NbO7
14.9676
15.0138
14.9998
14.9661
mp-23784
0
188402782727290.62
165115683931371.97
156217485942592.38
148710297127342.03
data_[Na8B8H64O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [6.8934] _cell_length_b [12.0676] _cell_length_c [10.3204] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [NaB(H4O)2] _chemical_formula_sum '[Na8 B8 H64 O16]' _cell_volume [858.5198] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.0474 0.5121 0.6707 1 B B1 8 0.0977 0.1499 0.6123 1 H H2 8 0.0165 0.1926 0.7051 1 H H3 8 0.0188 0.1833 0.5115 1 H H4 8 0.0825 0.0488 0.6144 1 H H5 8 0.1060 0.1815 0.0098 1 H H6 8 0.1935 0.1237 0.3943 1 H H7 8 0.2126 0.6119 0.9753 1 H H8 8 0.2311 0.6773 0.6100 1 H H9 8 0.2332 0.6776 0.2672 1 O O10 8 0.1472 0.1050 0.9908 1 O O11 8 0.2494 0.6056 0.3095 1 ]
5.829005214465743
Ricci_MP
NaB(H4O)2
14.2751
14.2178
14.1937
14.1723
mp-10201
0
1886482901995070.5
3825072244905988.0
5747726656770475.0
8241532583754635.0
data_[Ge4Mo2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.3445] _cell_length_b [3.3445] _cell_length_c [8.2805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ge2Mo] _chemical_formula_sum '[Ge4 Mo2]' _cell_volume [92.6256] _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 [ Ge Ge0 4 0.0000 0.0000 0.3387 1 Mo Mo1 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Ge2Mo
15.2757
15.5826
15.7595
15.916
mp-28345
0
674408758185120.0
65723973215932.74
196829817676589.03
360703188661709.7
data_[Zr18C3I36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [15.0020] _cell_length_b [15.0020] _cell_length_c [10.5257] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Zr6CI12] _chemical_formula_sum '[Zr18 C3 I36]' _cell_volume [2051.5345] _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 [ Zr Zr0 18 0.0392 0.1386 0.8761 1 C C1 3 0.0000 0.0000 0.0000 1 I I2 18 0.0303 0.5879 0.6659 1 I I3 18 0.0497 0.1729 0.3123 1 ]
0.28920258766408
Ricci_MP
Zr6CI12
14.8289
13.8177
14.2941
14.5571
mp-768048
1
187421188188235.2
128432277914719.7
96605107994004.2
81937670654898.11
data_[Li4V1Cr3O8] 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 [5.1172] _cell_length_b [5.1814] _cell_length_c [5.9430] _cell_angle_alpha [106.6797] _cell_angle_beta [89.9953] _cell_angle_gamma [99.1955] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li4VCr3O8] _chemical_formula_sum '[Li4 V1 Cr3 O8]' _cell_volume [148.8292] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.2525 0.0017 0.3759 1 Li Li1 2 0.2566 0.9992 0.8743 1 V V2 1 0.0000 0.5000 0.0000 1 Cr Cr3 2 0.4999 0.4998 0.2493 1 Cr Cr4 1 0.0000 0.5000 0.5000 1 O O5 2 0.1287 0.2732 0.1945 1 O O6 2 0.1291 0.2736 0.6921 1 O O7 2 0.3710 0.7249 0.5560 1 O O8 2 0.3789 0.7303 0.0579 1 ]
1.9164025254162904
Ricci_MP
Li4VCr3O8
14.2728
14.1087
13.985
13.9135
mp-4481
0
636170652210641.1
674713436290378.4
644112969841682.2
578629411388639.9
data_[Ca8Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.3438] _cell_length_b [6.8093] _cell_length_c [5.1239] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ca2SiO4] _chemical_formula_sum '[Ca8 Si4 O16]' _cell_volume [395.7882] _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 0.0000 0.0000 1 Ca Ca1 4 0.2193 0.7500 0.4917 1 Si Si2 4 0.0961 0.2500 0.4268 1 O O3 8 0.1619 0.0553 0.2963 1 O O4 4 0.0392 0.7500 0.7034 1 O O5 4 0.0929 0.2500 0.7473 1 ]
4.1993968141945
Ricci_MP
Ca2SiO4
14.8036
14.8291
14.809
14.7624
mp-761665
1
189807541011884.53
154090221986364.47
123003070578391.77
94367364246379.16
data_[Li16Co8P16O56] 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 [C2/c] _cell_length_a [7.9615] _cell_length_b [12.9203] _cell_length_c [10.9941] _cell_angle_alpha [90.0000] _cell_angle_beta [92.1572] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li2CoP2O7] _chemical_formula_sum '[Li16 Co8 P16 O56]' _cell_volume [1130.1115] _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 8 0.0083 0.2855 0.5023 1 Li Li1 4 0.0000 0.2809 0.7500 1 Li Li2 4 0.0000 0.2912 0.2500 1 Co Co3 8 0.1894 0.4996 0.1137 1 P P4 8 0.1945 0.1047 0.6312 1 P P5 8 0.2079 0.1148 0.1334 1 O O6 8 0.0584 0.1855 0.6267 1 O O7 8 0.0816 0.2016 0.1258 1 O O8 8 0.0991 0.0072 0.1269 1 O O9 8 0.1737 0.3912 0.9754 1 O O10 8 0.1892 0.3870 0.7445 1 O O11 8 0.1931 0.3911 0.4809 1 O O12 8 0.1939 0.3952 0.2502 1 ]
2.64759962111835
Ricci_MP
Li2CoP2O7
14.2783
14.1878
14.0899
13.9748
mp-7657
1
566720015616767.1
1121156674272794.0
1505231395727514.2
1758594923165997.8
data_[K12Si4Te12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.7907] _cell_length_b [13.9113] _cell_length_c [8.9821] _cell_angle_alpha [90.0000] _cell_angle_beta [117.3421] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [K3SiTe3] _chemical_formula_sum '[K12 Si4 Te12]' _cell_volume [1086.7048] _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 0.3420 0.5000 1 K K1 4 0.2061 0.0000 0.6760 1 K K2 4 0.2500 0.2500 0.0000 1 Si Si3 4 0.1072 0.0000 0.1388 1 Te Te4 8 0.0985 0.1490 0.2977 1 Te Te5 4 0.1399 0.5000 0.8789 1 ]
1.7292018101514202
Ricci_MP
K3SiTe3
14.7534
15.0497
15.1776
15.2452
mp-557908
1
587544154154351.6
823359328695362.5
942942654092292.8
975955318355238.0
data_[As2H10C2O2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.0271] _cell_length_b [7.1841] _cell_length_c [8.7865] _cell_angle_alpha [90.0000] _cell_angle_beta [97.7531] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [AsH5COF6] _chemical_formula_sum '[As2 H10 C2 O2 F12]' _cell_volume [314.4240] _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 [ As As0 2 0.0658 0.7500 0.2976 1 H H1 4 0.3891 0.1338 0.3559 1 H H2 4 0.4362 0.1247 0.0942 1 H H3 2 0.1338 0.2500 0.1223 1 C C4 2 0.3534 0.2500 0.1399 1 O O5 2 0.4503 0.2500 0.3068 1 F F6 4 0.1500 0.0721 0.7824 1 F F7 4 0.3020 0.5778 0.3844 1 F F8 2 0.0848 0.2500 0.5331 1 F F9 2 0.2328 0.7500 0.1334 1 ]
5.028704554403791
Ricci_MP
AsH5COF6
14.769
14.9156
14.9745
14.9894
mp-625941
1
246714233354426.75
591330791950263.1
977418802207902.0
1535602986031934.0
data_[Te4H24O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fmm2] _cell_length_a [7.7867] _cell_length_b [8.9067] _cell_length_c [7.4029] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [42] _chemical_formula_structural [Te(HO)6] _chemical_formula_sum '[Te4 H24 O24]' _cell_volume [513.4237] _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 4 0.0000 0.0000 0.9759 1 H H1 8 0.0000 0.2432 0.6154 1 H H2 8 0.1093 0.0000 0.3422 1 H H3 8 0.1835 0.0000 0.6037 1 O O4 8 0.0000 0.2174 0.9911 1 O O5 8 0.2479 0.0000 0.4861 1 O O6 4 0.0000 0.0000 0.2618 1 O O7 4 0.0000 0.0000 0.7269 1 ]
1.911599716165
Ricci_MP
Te(HO)6
14.3922
14.7718
14.9901
15.1863
mp-770727
0
467762029104036.3
908973606633234.0
1014361325614658.0
974563105573107.2
data_[Li6Al4Fe2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.0013] _cell_length_b [8.6589] _cell_length_c [5.1151] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1462] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li3Al2FeO6] _chemical_formula_sum '[Li6 Al4 Fe2 O12]' _cell_volume [209.2594] _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 0.0000 0.1673 0.5000 1 Li Li1 2 0.0000 0.5000 0.5000 1 Al Al2 4 0.0000 0.3333 0.0000 1 Fe Fe3 2 0.0000 0.0000 0.0000 1 O O4 8 0.2471 0.1738 0.2176 1 O O5 4 0.2254 0.5000 0.2197 1 ]
2.63660622203891
Ricci_MP
Li3Al2FeO6
14.67
14.9586
15.0062
14.9888
mp-631
1
128937031008561.92
220927329774957.6
292333505000022.8
292175516473476.4
data_[Ti4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.3357] _cell_length_b [4.3357] _cell_length_c [4.3357] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiC] _chemical_formula_sum '[Ti4 C4]' _cell_volume [81.5009] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
TiC
14.1104
14.3442
14.4659
14.4656
mp-759128
0
591508657952345.8
1080982238989089.6
1283487143377346.0
1285010070673782.8
data_[Li12Sb8P12O48] 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 [C2/c] _cell_length_a [15.0460] _cell_length_b [9.2750] _cell_length_c [9.0799] _cell_angle_alpha [90.0000] _cell_angle_beta [121.6155] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li3Sb2(PO4)3] _chemical_formula_sum '[Li12 Sb8 P12 O48]' _cell_volume [1079.0524] _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 0.1793 0.3590 0.2857 1 Li Li1 4 0.0000 0.1174 0.2500 1 Sb Sb2 8 0.0983 0.2440 0.6444 1 P P3 8 0.1469 0.0992 0.0733 1 P P4 4 0.0000 0.4167 0.2500 1 O O5 8 0.0543 0.1295 0.0977 1 O O6 8 0.0625 0.4984 0.6890 1 O O7 8 0.0863 0.3143 0.3964 1 O O8 8 0.1164 0.1284 0.8863 1 O O9 8 0.1816 0.0631 0.6168 1 O O10 8 0.2375 0.1992 0.2068 1 ]
3.6068009021833514
Ricci_MP
Li3Sb2(PO4)3
14.772
15.0338
15.1084
15.1089
mp-768524
1
158445824889268.88
166990576661894.72
158503872636759.97
148402179577105.03
data_[Ge8As8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 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 [7.2141] _cell_length_b [7.2826] _cell_length_c [13.0729] _cell_angle_alpha [90.7042] _cell_angle_beta [96.0982] _cell_angle_gamma [94.1295] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Ge2As2O7] _chemical_formula_sum '[Ge8 As8 O28]' _cell_volume [681.0239] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ge Ge0 2 0.0677 0.0839 0.8792 1 Ge Ge1 2 0.2634 0.6543 0.4056 1 Ge Ge2 2 0.3117 0.5091 0.1912 1 Ge Ge3 2 0.3379 0.8706 0.6190 1 As As4 2 0.0751 0.2640 0.3358 1 As As5 2 0.1600 0.6872 0.9731 1 As As6 2 0.1644 0.2658 0.6552 1 As As7 2 0.3983 0.0746 0.1616 1 O O8 2 0.0542 0.2687 0.9691 1 O O9 2 0.0864 0.8039 0.3674 1 O O10 2 0.0875 0.4288 0.2275 1 O O11 2 0.1439 0.0397 0.1714 1 O O12 2 0.1557 0.4372 0.4375 1 O O13 2 0.1781 0.7136 0.6749 1 O O14 2 0.2051 0.1616 0.7826 1 O O15 2 0.2215 0.9270 0.9440 1 O O16 2 0.2295 0.0722 0.5806 1 O O17 2 0.3051 0.6854 0.0981 1 O O18 2 0.4099 0.7578 0.5101 1 O O19 2 0.4176 0.6223 0.3079 1 O O20 2 0.4248 0.3251 0.1409 1 O O21 2 0.4468 0.0899 0.3021 1 ]
0.0
Ricci_MP
Ge2As2O7
14.1999
14.2227
14.2
14.1714
mp-21719
1
213904539825716.62
465761118065780.2
561425538653468.8
507196603748093.8
data_[Sc8V12Ge16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 V 1.6300 1.3500 0.7775 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.6375] _cell_length_b [12.7953] _cell_length_c [6.7862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Sc2V3Ge4] _chemical_formula_sum '[Sc8 V12 Ge16]' _cell_volume [576.3437] _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 8 0.0091 0.5932 0.1743 1 V V1 8 0.1592 0.1275 0.3339 1 V V2 4 0.1644 0.7500 0.5149 1 Ge Ge3 8 0.1778 0.5427 0.5418 1 Ge Ge4 4 0.0364 0.7500 0.8778 1 Ge Ge5 4 0.1895 0.2500 0.6456 1 ]
0.0
Ricci_MP
Sc2V3Ge4
14.3302
14.6682
14.7493
14.7052
mp-705896
0
150666499147135.72
130301964982015.36
114419652612311.12
99569450163275.42
data_[Mg2V2Fe2Mo6O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 V 1.6300 1.3500 0.7775 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 [P2_1] _cell_length_a [8.4256] _cell_length_b [9.1123] _cell_length_c [8.7359] _cell_angle_alpha [90.0000] _cell_angle_beta [112.5332] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [MgVFeMo3O14] _chemical_formula_sum '[Mg2 V2 Fe2 Mo6 O28]' _cell_volume [619.5060] _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 [ Mg Mg0 2 0.2461 0.4959 0.4291 1 V V1 2 0.1156 0.1430 0.9088 1 Fe Fe2 2 0.2389 0.5007 0.0613 1 Mo Mo3 2 0.0451 0.1181 0.3571 1 Mo Mo4 2 0.3828 0.8592 0.5977 1 Mo Mo5 2 0.4499 0.8828 0.1400 1 O O6 2 0.0590 0.5891 0.8603 1 O O7 2 0.0993 0.5724 0.5505 1 O O8 2 0.0998 0.5732 0.1898 1 O O9 2 0.1131 0.3012 0.3927 1 O O10 2 0.1268 0.3089 0.0095 1 O O11 2 0.1907 0.1680 0.7634 1 O O12 2 0.2370 0.9909 0.4352 1 O O13 2 0.2652 0.0114 0.0636 1 O O14 2 0.2953 0.8293 0.7440 1 O O15 2 0.3744 0.6980 0.1006 1 O O16 2 0.3870 0.6894 0.5043 1 O O17 2 0.3993 0.4298 0.2945 1 O O18 2 0.4028 0.4307 0.9538 1 O O19 2 0.4471 0.4079 0.6423 1 ]
2.3731047864306
Ricci_MP
MgVFeMo3O14
14.178
14.115
14.0585
13.9981
mp-10208
1
65199885675481.41
229406761736224.62
454400127657675.7
883456050937693.6
data_[Ni2Mo2P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3469] _cell_length_b [3.3469] _cell_length_c [11.1920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NiMoP2] _chemical_formula_sum '[Ni2 Mo2 P4]' _cell_volume [108.5749] _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 2 0.0000 0.0000 0.0000 1 Mo Mo1 2 0.0000 0.0000 0.2500 1 P P2 4 0.3333 0.6667 0.3876 1 ]
0.0
Ricci_MP
NiMoP2
13.8142
14.3606
14.6574
14.9462
mp-978090
0
101212258859003.86
164604028332383.1
155063738669503.4
88289490096566.48
data_[Pr2Ge2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.3194] _cell_length_b [4.3194] _cell_length_c [6.9766] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PrGeRu] _chemical_formula_sum '[Pr2 Ge2 Ru2]' _cell_volume [130.1648] _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 [ Pr Pr0 2 0.0000 0.5000 0.6847 1 Ge Ge1 2 0.0000 0.5000 0.1896 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
PrGeRu
14.0052
14.2164
14.1905
13.9459
mp-11534
1
195776586326208.1
401151178893125.6
474684579775294.8
436004468742964.5
data_[Np8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Np 1.3600 1.7500 1.0000 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.5866] _cell_length_b [4.6666] _cell_length_c [4.7961] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Np] _chemical_formula_sum '[Np8]' _cell_volume [147.4166] _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 [ Np Np0 4 0.0448 0.2500 0.2178 1 Np Np1 4 0.1820 0.7500 0.3601 1 ]
0.0
Ricci_MP
Np
14.2918
14.6033
14.6764
14.6395
mp-3827
0
360616925303124.8
691464840143638.6
1038183211621600.4
1264703811114972.8
data_[K4Fe4S8] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [7.0219] _cell_length_b [11.2886] _cell_length_c [5.3710] _cell_angle_alpha [90.0000] _cell_angle_beta [112.2487] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [KFeS2] _chemical_formula_sum '[K4 Fe4 S8]' _cell_volume [394.0474] _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 0.3581 0.7500 1 Fe Fe1 4 0.0000 0.0021 0.2500 1 S S2 8 0.1906 0.1061 0.5972 1 ]
0.0
Ricci_MP
KFeS2
14.557
14.8398
15.0163
15.102
mp-555554
1
331636277758527.94
716085820462296.2
1063196083776749.6
1461663325774496.2
data_[K4Ga4P16O48] 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 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [16.9938] _cell_length_b [12.4276] _cell_length_c [5.2210] _cell_angle_alpha [90.0000] _cell_angle_beta [100.8599] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [KGa(PO3)4] _chemical_formula_sum '[K4 Ga4 P16 O48]' _cell_volume [1082.8938] _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 0.0929 0.5000 0.7397 1 Ga Ga1 4 0.2500 0.2500 0.0000 1 P P2 8 0.0772 0.2778 0.1638 1 P P3 8 0.1887 0.1201 0.4665 1 O O4 8 0.0538 0.3765 0.2889 1 O O5 8 0.1071 0.1845 0.3781 1 O O6 8 0.1381 0.2887 0.9858 1 O O7 8 0.2154 0.1278 0.7571 1 O O8 8 0.2498 0.1495 0.3014 1 O O9 4 0.0000 0.2154 0.0000 1 O O10 4 0.1572 0.0000 0.3975 1 ]
4.552995141763271
Ricci_MP
KGa(PO3)4
14.5207
14.855
15.0266
15.1648
mp-29736
0
312393405225306.94
593232433114192.6
909600476966061.6
1251136327886354.5
data_[Y4Al4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Al 1.6100 1.2500 0.6750 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0732] _cell_length_b [10.4721] _cell_length_c [5.7863] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [YAlGe] _chemical_formula_sum '[Y4 Al4 Ge4]' _cell_volume [246.8128] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.3103 0.2500 1 Al Al1 4 0.0000 0.0000 0.0000 1 Ge Ge2 4 0.0000 0.3944 0.7500 1 ]
0.0
Ricci_MP
YAlGe
14.4947
14.7732
14.9589
15.0973
mp-974332
0
11963520623159.951
164404754269293.53
344351137619795.44
603880771085144.1
data_[S6Br2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.5379] _cell_length_b [3.5379] _cell_length_c [16.8441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [S3Br] _chemical_formula_sum '[S6 Br2]' _cell_volume [210.8390] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ S S0 4 0.0000 0.5000 0.2500 1 S S1 2 0.0000 0.0000 0.5000 1 Br Br2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
S3Br
13.0779
14.2159
14.537
14.781
mp-754967
1
310443372383965.06
657924791461951.9
983460079639982.6
1355019507578680.2
data_[Ba4Te4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [6.0106] _cell_length_b [13.8373] _cell_length_c [5.1483] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [BaTeO4] _chemical_formula_sum '[Ba4 Te4 O16]' _cell_volume [428.1852] _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 0.1646 0.2500 1 Te Te1 4 0.0000 0.4332 0.2500 1 O O2 8 0.1762 0.4596 0.9281 1 O O3 8 0.2091 0.3398 0.3521 1 ]
2.1894007339917403
Ricci_MP
BaTeO4
14.492
14.8182
14.9928
15.1319
mp-559175
1
1965806469497014.8
3242335774150358.5
4218749849040360.0
5276906025149125.0
data_[W3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [7.5082] _cell_length_b [7.5082] _cell_length_c [3.8626] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [WO3] _chemical_formula_sum '[W3 O9]' _cell_volume [188.5696] _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 [ W W0 3 0.0000 0.5000 0.0000 1 O O1 6 0.2139 0.4279 0.0000 1 O O2 3 0.0000 0.5000 0.5000 1 ]
1.15029322422185
Ricci_MP
WO3
15.2935
15.5109
15.6252
15.7224
mp-754197
0
1593003555364924.8
2864879774704740.0
3601125869729410.5
3459483947377985.0
data_[Nd2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5594] _cell_length_b [3.5594] _cell_length_c [5.9749] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NdO] _chemical_formula_sum '[Nd2 O2]' _cell_volume [65.5556] _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 0.3333 0.6667 0.7500 1 O O1 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
NdO
15.2022
15.4571
15.5564
15.539
mp-9847
1
16386561123955.99
46238378020175.51
72115708655739.38
89084896969535.39
data_[Yb2P10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.7153] _cell_length_b [9.6712] _cell_length_c [5.4862] _cell_angle_alpha [90.0000] _cell_angle_beta [105.6826] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [YbP5] _chemical_formula_sum '[Yb2 P10]' _cell_volume [240.8720] _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 [ Yb Yb0 2 0.0702 0.7500 0.3804 1 P P1 4 0.3091 0.0599 0.4090 1 P P2 4 0.3725 0.0926 0.0261 1 P P3 2 0.2765 0.7500 0.9251 1 ]
0.0
Ricci_MP
YbP5
13.2145
13.665
13.858
13.9498
mp-22875
0
1070881513204637.0
3076931207425622.0
4484643588524828.0
5337565205202962.0
data_[Tl1Br1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0571] _cell_length_b [4.0571] _cell_length_c [4.0571] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [TlBr] _chemical_formula_sum '[Tl1 Br1]' _cell_volume [66.7811] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 1 0.0000 0.0000 0.0000 1 Br Br1 1 0.5000 0.5000 0.5000 1 ]
2.07539864131027
Ricci_MP
TlBr
15.0297
15.4881
15.6517
15.7273
mp-778547
0
625179628562271.6
616530460035246.1
565910135359759.0
490753620856335.3
data_[Li16Mn8F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.6142] _cell_length_b [8.6142] _cell_length_c [8.6142] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Li2MnF4] _chemical_formula_sum '[Li16 Mn8 F32]' _cell_volume [639.2123] _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 0.1250 0.1250 0.1250 1 Mn Mn1 8 0.0000 0.0000 0.5000 1 F F2 32 0.1146 0.1146 0.8854 1 ]
3.905799588037031
Ricci_MP
Li2MnF4
14.796
14.79
14.7527
14.6909
mp-505306
0
74739581923602.55
12333178623093.088
689755661042.6973
4905115674544.2
data_[Eu16Sn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 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 [10.6573] _cell_length_b [10.6573] _cell_length_c [10.6573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Eu2Sn2O7] _chemical_formula_sum '[Eu16 Sn16 O56]' _cell_volume [1210.4312] _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 [ Eu Eu0 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 0.2094 1 O O3 8 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
Eu2Sn2O7
13.8736
13.0911
11.8387
12.6906
mp-765313
1
834019804887843.4
1415288766299774.5
1793495938790688.8
2107062976267860.8
data_[Li8Mn2O4F6] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [9.4754] _cell_length_b [3.9430] _cell_length_c [6.6516] _cell_angle_alpha [90.0000] _cell_angle_beta [132.3431] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Li4MnO2F3] _chemical_formula_sum '[Li8 Mn2 O4 F6]' _cell_volume [183.6827] _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 0.1153 0.5000 0.8260 1 Li Li1 2 0.1946 0.0000 0.5826 1 Li Li2 2 0.3061 0.5000 0.3733 1 Li Li3 2 0.4242 0.0000 0.2264 1 Mn Mn4 2 0.4910 0.5000 0.0055 1 O O5 2 0.0019 0.5000 0.9956 1 O O6 2 0.4085 0.5000 0.1896 1 F F7 2 0.0740 0.0000 0.7849 1 F F8 2 0.1945 0.5000 0.6016 1 F F9 2 0.3011 0.0000 0.3941 1 ]
1.27719351285296
Ricci_MP
Li4MnO2F3
14.9212
15.1508
15.2537
15.3237
mp-556855
1
281083377080997.03
275939177110018.4
309519291566201.94
351688251735111.06
data_[Ba12Bi4Cl12O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1503] _cell_length_b [12.2199] _cell_length_c [12.4678] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ba3Bi(ClO)3] _chemical_formula_sum '[Ba12 Bi4 Cl12 O12]' _cell_volume [1089.3977] _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 0.1692 0.0681 0.8871 1 Ba Ba1 4 0.1504 0.2500 0.5310 1 Bi Bi2 4 0.0960 0.2500 0.1214 1 Cl Cl3 8 0.1053 0.5025 0.6377 1 Cl Cl4 4 0.0850 0.7500 0.2324 1 O O5 8 0.0721 0.6268 0.9494 1 O O6 4 0.2138 0.7500 0.4932 1 ]
3.93209939053772
Ricci_MP
Ba3Bi(ClO)3
14.4488
14.4408
14.4907
14.5462
mp-569287
0
1222488699141579.0
1598823860612617.2
1773192922395674.2
1824340469411865.5
data_[Tl4P4Au4Se12] 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 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.4782] _cell_length_b [7.3477] _cell_length_c [8.4425] _cell_angle_alpha [90.0000] _cell_angle_beta [119.8596] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [TlPAuSe3] _chemical_formula_sum '[Tl4 P4 Au4 Se12]' _cell_volume [671.3013] _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 0.2150 0.5000 0.7699 1 P P1 4 0.0318 0.0000 0.6529 1 Au Au2 4 0.0000 0.2383 0.0000 1 Se Se3 8 0.0622 0.2531 0.3250 1 Se Se4 4 0.2327 0.0000 0.8110 1 ]
0.86050559180478
Ricci_MP
TlPAuSe3
15.0872
15.2038
15.2488
15.2611
mp-973065
1
822134010874942.6
836452879586473.5
851787501215916.0
759177493732277.6
data_[La2P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.8455] _cell_length_b [5.8455] _cell_length_c [5.3920] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [LaP3] _chemical_formula_sum '[La2 P6]' _cell_volume [159.5595] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.3333 0.6667 0.7500 1 P P1 6 0.1366 0.2731 0.2500 1 ]
0.0
Ricci_MP
LaP3
14.9149
14.9224
14.9303
14.8803
mp-22959
1
314672883201092.7
710040019923399.9
1113727916684374.8
1663069644596891.2
data_[Ag4Cl4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pcca] _cell_length_a [6.1295] _cell_length_b [7.0701] _cell_length_c [6.2825] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [54] _chemical_formula_structural [AgClO2] _chemical_formula_sum '[Ag4 Cl4 O8]' _cell_volume [272.2570] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.0000 0.1089 0.2500 1 Cl Cl1 4 0.0000 0.3526 0.7500 1 O O2 8 0.1511 0.2201 0.6065 1 ]
0.96019449657589
Ricci_MP
AgClO2
14.4979
14.8513
15.0468
15.2209
mp-21310
0
271921023067529.88
398377758792196.8
455525725143822.0
467092620920334.8
data_[Tb4Ge4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ge 2.0100 1.2500 0.7700 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.0830] _cell_length_b [4.4558] _cell_length_c [7.2499] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [TbGeRu] _chemical_formula_sum '[Tb4 Ge4 Ru4]' _cell_volume [228.8111] _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 [ Tb Tb0 4 0.0156 0.7500 0.8087 1 Ge Ge1 4 0.2014 0.7500 0.3935 1 Ru Ru2 4 0.1545 0.2500 0.5643 1 ]
0.0
Ricci_MP
TbGeRu
14.4344
14.6003
14.6585
14.6694
mp-558209
0
446309697563585.0
365713364405976.3
310140856116728.3
259970372223509.25
data_[Ca12Mg4Si8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Mg 1.3100 1.5000 0.8600 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 [9.4681] _cell_length_b [5.3513] _cell_length_c [13.3948] _cell_angle_alpha [90.0000] _cell_angle_beta [92.3569] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ca3Mg(SiO4)2] _chemical_formula_sum '[Ca12 Mg4 Si8 O32]' _cell_volume [678.0987] _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 0.0757 0.2317 0.9193 1 Ca Ca1 4 0.2230 0.6766 0.7565 1 Ca Ca2 4 0.4231 0.2409 0.5977 1 Mg Mg3 4 0.2536 0.7426 0.0043 1 Si Si4 4 0.0940 0.2270 0.6414 1 Si Si5 4 0.3980 0.2282 0.8676 1 O O6 4 0.0585 0.7029 0.9235 1 O O7 4 0.0697 0.1858 0.2553 1 O O8 4 0.1760 0.0436 0.0830 1 O O9 4 0.1858 0.5294 0.1278 1 O O10 4 0.3037 0.0846 0.4375 1 O O11 4 0.3232 0.5510 0.3742 1 O O12 4 0.4029 0.1385 0.2586 1 O O13 4 0.4466 0.7107 0.5731 1 ]
4.88139572787768
Ricci_MP
Ca3Mg(SiO4)2
14.6496
14.5631
14.4916
14.4149
mp-555435
1
268176368666875.28
212412383839535.38
165434329147128.22
121058141647907.69
data_[S16I4N12Cl8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 I 2.6600 1.4000 1.2733 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.4628] _cell_length_b [9.2554] _cell_length_c [18.2187] _cell_angle_alpha [90.0000] _cell_angle_beta [92.9590] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [S4IN3Cl2] _chemical_formula_sum '[S16 I4 N12 Cl8]' _cell_volume [1088.3143] _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 [ S S0 4 0.0084 0.1031 0.6056 1 S S1 4 0.2171 0.2435 0.7398 1 S S2 4 0.3499 0.2430 0.5313 1 S S3 4 0.4654 0.1570 0.1862 1 I I4 4 0.2237 0.7099 0.6278 1 N N5 4 0.0713 0.1571 0.6840 1 N N6 4 0.1477 0.1493 0.5405 1 N N7 4 0.4560 0.1900 0.1017 1 Cl Cl8 4 0.0470 0.0182 0.8923 1 Cl Cl9 4 0.4898 0.0888 0.3472 1 ]
1.62379851476971
Ricci_MP
S4IN3Cl2
14.4284
14.3272
14.2186
14.083
mp-2627
0
107409251788.9992
11145267824024.145
26043647302204.49
53430703187887.98
data_[Dy4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8262] _cell_length_b [5.8262] _cell_length_c [5.8262] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [DyAs] _chemical_formula_sum '[Dy4 As4]' _cell_volume [197.7675] _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 4 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
DyAs
11.031
13.0471
13.4157
13.7278
mp-27363
0
101270516874724.56
247638012741845.2
304333522633901.8
338423070221478.4
data_[Ba2V2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.0266] _cell_length_b [7.0266] _cell_length_c [6.0220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [BaVSe3] _chemical_formula_sum '[Ba2 V2 Se6]' _cell_volume [257.4942] _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 0.7500 1 V V1 2 0.0000 0.0000 0.0000 1 Se Se2 6 0.1666 0.8334 0.2500 1 ]
0.0
Ricci_MP
BaVSe3
14.0055
14.3938
14.4833
14.5295
mp-20290
0
166125275340192.53
421519483835557.75
726985682780128.1
999032983047633.6
data_[Tb2Cu2Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cu 1.9000 1.3500 0.8200 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.6205] _cell_length_b [4.6205] _cell_length_c [7.4346] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [TbCuPb] _chemical_formula_sum '[Tb2 Cu2 Pb2]' _cell_volume [137.4553] _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 [ Tb Tb0 2 0.0000 0.0000 0.4969 1 Cu Cu1 2 0.3333 0.6667 0.8222 1 Pb Pb2 2 0.3333 0.6667 0.2268 1 ]
0.0
Ricci_MP
TbCuPb
14.2204
14.6248
14.8615
14.9996
mp-774651
1
266076380878138.1
645579098334354.1
1074611805803486.4
1693457694883757.2
data_[Li4Zn4As4H8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 As 2.1800 1.1500 0.6600 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [11.0862] _cell_length_b [8.4660] _cell_length_c [5.2155] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [LiZnAsH2O5] _chemical_formula_sum '[Li4 Zn4 As4 H8 O20]' _cell_volume [489.5040] _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 0.1802 0.3247 0.7641 1 Zn Zn1 4 0.1237 0.1311 0.2628 1 As As2 4 0.1709 0.9210 0.7577 1 H H3 4 0.0164 0.5488 0.0926 1 H H4 4 0.0412 0.6686 0.3220 1 O O5 4 0.0149 0.4116 0.7562 1 O O6 4 0.0434 0.8191 0.6708 1 O O7 4 0.1683 0.1088 0.6270 1 O O8 4 0.1896 0.9402 0.0849 1 O O9 4 0.2073 0.3224 0.1323 1 ]
3.11060131749625
Ricci_MP
LiZnAsH2O5
14.425
14.8099
15.0313
15.2288
mp-1017
1
2100299411572774.0
2733718478356942.5
3099625044062805.0
3395445255531001.0
data_[Zr6O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_322] _cell_length_a [5.6677] _cell_length_b [5.6677] _cell_length_c [5.2347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [182] _chemical_formula_structural [Zr3O] _chemical_formula_sum '[Zr6 O2]' _cell_volume [145.6245] _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 [ Zr Zr0 6 0.0000 0.3384 0.0000 1 O O1 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
Zr3O
15.3223
15.4368
15.4913
15.5309
mp-850965
0
94318007177427.88
203137423592131.0
248836575596324.72
261323671016136.0
data_[Li4Mn6B6O18] 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 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.1087] _cell_length_b [7.8944] _cell_length_c [9.1119] _cell_angle_alpha [110.3009] _cell_angle_beta [107.9461] _cell_angle_gamma [99.0913] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li2Mn3(BO3)3] _chemical_formula_sum '[Li4 Mn6 B6 O18]' _cell_volume [374.3878] _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 0.2155 0.5460 0.3805 1 Li Li1 2 0.4352 0.1248 0.9448 1 Mn Mn2 2 0.0534 0.8075 0.5880 1 Mn Mn3 2 0.2818 0.5331 0.0598 1 Mn Mn4 2 0.3585 0.1122 0.2674 1 B B5 2 0.0631 0.7946 0.9242 1 B B6 2 0.2898 0.5443 0.7304 1 B B7 2 0.3980 0.1455 0.6109 1 O O8 2 0.0316 0.6734 0.0014 1 O O9 2 0.0918 0.3913 0.6575 1 O O10 2 0.0993 0.2584 0.2422 1 O O11 2 0.2336 0.0737 0.4427 1 O O12 2 0.2548 0.9572 0.0054 1 O O13 2 0.3299 0.6592 0.6475 1 O O14 2 0.3728 0.0341 0.7003 1 O O15 2 0.4237 0.6885 0.3175 1 O O16 2 0.4490 0.6025 0.9035 1 ]
0.0
Ricci_MP
Li2Mn3(BO3)3
13.9746
14.3078
14.3959
14.4172
mp-979258
0
28141588870178.395
221072340454884.4
780018014451770.4
2152030306542544.8
data_[Tm8Cd4Hg4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Cd 1.6900 1.5500 1.0900 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3844] _cell_length_b [7.3844] _cell_length_c [7.3844] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Tm2CdHg] _chemical_formula_sum '[Tm8 Cd4 Hg4]' _cell_volume [402.6732] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 8 0.2500 0.2500 0.2500 1 Cd Cd1 4 0.0000 0.0000 0.5000 1 Hg Hg2 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Tm2CdHg
13.4493
14.3445
14.8921
15.3328
mp-767892
1
107702642340281.72
107542919338790.48
109575970975261.23
104290917708959.95
data_[Li12Cr4P4C4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 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/c] _cell_length_a [9.5121] _cell_length_b [6.4761] _cell_length_c [9.9824] _cell_angle_alpha [90.0000] _cell_angle_beta [116.2881] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Li3CrPCO7] _chemical_formula_sum '[Li12 Cr4 P4 C4 O28]' _cell_volume [551.3300] _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 0.1100 0.2422 0.4412 1 Li Li1 4 0.2948 0.0216 0.7634 1 Li Li2 4 0.3561 0.7444 0.0661 1 Cr Cr3 4 0.2590 0.5143 0.7535 1 P P4 4 0.4113 0.2493 0.0673 1 C C5 4 0.0383 0.7473 0.3722 1 O O6 4 0.0625 0.7434 0.5085 1 O O7 4 0.1062 0.2297 0.2370 1 O O8 4 0.1520 0.7345 0.8350 1 O O9 4 0.3130 0.0617 0.5697 1 O O10 4 0.3152 0.0591 0.0774 1 O O11 4 0.4207 0.7488 0.2995 1 O O12 4 0.4260 0.2395 0.9188 1 ]
2.76509837662583
Ricci_MP
Li3CrPCO7
14.0322
14.0316
14.0397
14.0182
mp-25046
1
575188515668923.2
589935931789184.6
576560312277142.9
540207164608906.8
data_[Mn4P4H8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.8869] _cell_length_b [7.7338] _cell_length_c [7.5278] _cell_angle_alpha [90.0000] _cell_angle_beta [111.5668] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [MnPH2O5] _chemical_formula_sum '[Mn4 P4 H8 O20]' _cell_volume [372.8788] _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 0.2500 0.2500 0.5000 1 P P1 4 0.0000 0.4259 0.7500 1 H H2 8 0.0913 0.0269 0.2054 1 O O3 8 0.0377 0.3107 0.5986 1 O O4 8 0.1979 0.4592 0.3431 1 O O5 4 0.0000 0.1025 0.2500 1 ]
1.4554961055956102
Ricci_MP
MnPH2O5
14.7598
14.7708
14.7608
14.7326
mp-865526
0
1218152889798655.8
1381577968973912.8
1390886587128476.2
1310482998535104.8
data_[Tm4Sb4Pb8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sb 2.0500 1.4500 0.8300 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.2033] _cell_length_b [5.8502] _cell_length_c [10.2198] _cell_angle_alpha [90.0000] _cell_angle_beta [108.4907] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [TmSb(PbO3)2] _chemical_formula_sum '[Tm4 Sb4 Pb8 O24]' _cell_volume [578.5393] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.2429 0.7500 1 Sb Sb1 4 0.2500 0.2500 0.5000 1 Pb Pb2 8 0.1308 0.2394 0.1254 1 O O3 8 0.0961 0.2136 0.5830 1 O O4 8 0.1510 0.0329 0.3485 1 O O5 8 0.1550 0.4818 0.8816 1 ]
2.6292999654725
Ricci_MP
TmSb(PbO3)2
15.0857
15.1404
15.1433
15.1174
mp-850511
1
420806266847777.94
509421018229338.2
514382667152953.94
472116867210214.2
data_[Li16Fe16O32] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.2579] _cell_length_b [10.7842] _cell_length_c [13.4868] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [LiFeO2] _chemical_formula_sum '[Li16 Fe16 O32]' _cell_volume [764.7376] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.1844 0.5413 0.9393 1 Li Li1 8 0.2039 0.7135 0.8065 1 Fe Fe2 8 0.1598 0.0392 0.1849 1 Fe Fe3 8 0.1980 0.7089 0.5616 1 O O4 8 0.1656 0.2165 0.9460 1 O O5 8 0.1703 0.2163 0.1797 1 O O6 8 0.1807 0.0194 0.8029 1 O O7 8 0.1999 0.0393 0.5701 1 ]
1.89339530036266
Ricci_MP
LiFeO2
14.6241
14.7071
14.7113
14.674
mp-765373
0
53945042410600.5
116147122452350.0
144729635468609.75
147079412211588.25
data_[Li5Ni3O5F3] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P1] _cell_length_a [5.5994] _cell_length_b [5.7562] _cell_length_c [5.9831] _cell_angle_alpha [118.6708] _cell_angle_beta [117.3732] _cell_angle_gamma [90.3592] _symmetry_Int_Tables_number [1] _chemical_formula_structural [Li5Ni3O5F3] _chemical_formula_sum '[Li5 Ni3 O5 F3]' _cell_volume [143.7438] _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 0.5011 0.5020 0.5017 1 Li Li1 1 0.5086 0.4964 0.0040 1 Li Li2 1 0.9903 0.4901 0.4799 1 Li Li3 1 0.9966 0.0090 0.0031 1 Li Li4 1 0.9978 0.4980 0.0122 1 Ni Ni5 1 0.0001 1.0000 0.4990 1 Ni Ni6 1 0.5065 0.0070 0.0014 1 Ni Ni7 1 0.5192 0.0193 0.5344 1 O O8 1 0.2430 0.2126 0.4970 1 O O9 1 0.2619 0.7954 0.5364 1 O O10 1 0.7349 0.2010 0.4595 1 O O11 1 0.7480 0.2482 0.9939 1 O O12 1 0.7586 0.7880 0.5029 1 F F13 1 0.2319 0.7307 0.9714 1 F F14 1 0.2786 0.2900 0.0667 1 F F15 1 0.7228 0.7126 0.9365 1 ]
0.0
Ricci_MP
Li5Ni3O5F3
13.732
14.065
14.1606
14.1676
mp-767414
1
287451526498263.3
665546712814205.9
1056317970679166.0
1562475018940158.8
data_[K4Ho2P2C2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Ho 1.2300 1.7500 1.0410 P 2.1900 1.0000 0.5500 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.8051] _cell_length_b [7.1336] _cell_length_c [9.9173] _cell_angle_alpha [90.0000] _cell_angle_beta [92.2601] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [K2HoPCO7] _chemical_formula_sum '[K4 Ho2 P2 C2 O14]' _cell_volume [410.3680] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.2455 0.5119 0.2249 1 Ho Ho1 2 0.2226 0.7500 0.6346 1 P P2 2 0.2886 0.2500 0.5706 1 C C3 2 0.2704 0.7500 0.9108 1 O O4 4 0.2309 0.0696 0.6497 1 O O5 2 0.0650 0.7500 0.8483 1 O O6 2 0.1474 0.2500 0.4324 1 O O7 2 0.3011 0.7500 0.0365 1 O O8 2 0.4453 0.7500 0.8275 1 O O9 2 0.4477 0.7500 0.4584 1 ]
4.45170076534442
Ricci_MP
K2HoPCO7
14.4586
14.8232
15.0238
15.1938
mp-676305
0
256642387344437.2
233642487971214.03
216304853601687.56
203264112685916.25
data_[Mg8Sb4O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2459] _cell_length_b [5.6350] _cell_length_c [11.8632] _cell_angle_alpha [98.2288] _cell_angle_beta [102.7520] _cell_angle_gamma [90.5390] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Mg4Sb2O9] _chemical_formula_sum '[Mg8 Sb4 O18]' _cell_volume [338.2105] _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 [ Mg Mg0 2 0.1141 0.8288 0.2324 1 Mg Mg1 2 0.2232 0.4844 0.4204 1 Mg Mg2 2 0.3831 0.6715 0.7701 1 Mg Mg3 2 0.4656 0.1605 0.9046 1 Sb Sb4 2 0.0562 0.3493 0.1061 1 Sb Sb5 2 0.2859 0.9705 0.5735 1 O O6 2 0.0177 0.5168 0.7369 1 O O7 2 0.0614 0.2305 0.5029 1 O O8 2 0.1233 0.3272 0.9421 1 O O9 2 0.2192 0.0239 0.7282 1 O O10 2 0.2757 0.0921 0.1656 1 O O11 2 0.2929 0.8174 0.9322 1 O O12 2 0.3605 0.8641 0.4039 1 O O13 2 0.3717 0.5802 0.1661 1 O O14 2 0.4264 0.6524 0.5966 1 ]
2.15639332536956
Ricci_MP
Mg4Sb2O9
14.4093
14.3686
14.3351
14.3081
mp-7609
1
845677588481581.5
1629006488729736.2
2305220926351676.0
2913283686970458.0
data_[Sb4O4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.9284] _cell_length_b [4.1574] _cell_length_c [5.8205] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SbOF] _chemical_formula_sum '[Sb4 O4 F4]' _cell_volume [216.0485] _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 0.0692 0.2500 0.2049 1 O O1 4 0.0512 0.7500 0.0908 1 F F2 4 0.2289 0.7500 0.5569 1 ]
3.31249618004552
Ricci_MP
SbOF
14.9272
15.2119
15.3627
15.4644
mp-19318
0
963739776460311.4
1140994061624031.8
1133713500782124.0
1033745531983394.0
data_[Ag16Mo8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.4651] _cell_length_b [9.4651] _cell_length_c [9.4651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Ag2MoO4] _chemical_formula_sum '[Ag16 Mo8 O32]' _cell_volume [847.9669] _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 16 0.1250 0.1250 0.6250 1 Mo Mo1 8 0.0000 0.0000 0.0000 1 O O2 32 0.1104 0.3896 0.6104 1 ]
1.87210239249221
Ricci_MP
Ag2MoO4
14.984
15.0573
15.0545
15.0144
mp-23276
1
1288232542744844.2
1682716420382029.2
1784501676860625.0
1722788972802967.0
data_[In32Cl32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [12.5509] _cell_length_b [12.5509] _cell_length_c [12.5509] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [InCl] _chemical_formula_sum '[In32 Cl32]' _cell_volume [1977.1043] _cell_formula_units_Z [32] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ In In0 12 0.0265 0.7485 0.2773 1 In In1 12 0.0283 0.7546 0.7766 1 In In2 4 0.0297 0.0297 0.0297 1 In In3 4 0.0328 0.5328 0.9672 1 Cl Cl4 12 0.0037 0.3009 0.9486 1 Cl Cl5 12 0.0109 0.3011 0.4448 1 Cl Cl6 4 0.2014 0.2986 0.7014 1 Cl Cl7 4 0.2061 0.2061 0.2061 1 ]
2.18770002250049
Ricci_MP
InCl
15.11
15.226
15.2515
15.2362
mp-580126
0
182046888674171.7
240159040497419.7
286783422060169.0
341018656860497.0
data_[Sm24Ge40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fdd2] _cell_length_a [5.8975] _cell_length_b [17.6832] _cell_length_c [14.0454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [43] _chemical_formula_structural [Sm3Ge5] _chemical_formula_sum '[Sm24 Ge40]' _cell_volume [1464.7343] _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 [ Sm Sm0 16 0.0075 0.3314 0.2435 1 Sm Sm1 8 0.0000 0.0000 0.2505 1 Ge Ge2 16 0.0090 0.1630 0.1630 1 Ge Ge3 16 0.0463 0.3192 0.8432 1 Ge Ge4 8 0.0000 0.0000 0.8026 1 ]
0.0
Ricci_MP
Sm3Ge5
14.2602
14.3805
14.4576
14.5328
mp-559929
1
240870255140523.4
408787492499876.5
501026417711065.0
522903954845780.0
data_[Ba3Ta6Si4O23] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ta 1.5000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [9.1538] _cell_length_b [9.1538] _cell_length_c [7.6625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Ba3Ta6Si4O23] _chemical_formula_sum '[Ba3 Ta6 Si4 O23]' _cell_volume [556.0384] _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 3 0.0000 0.5898 0.5000 1 Ta Ta1 6 0.0000 0.2376 0.2495 1 Si Si2 4 0.3333 0.6667 0.7901 1 O O3 12 0.1865 0.4851 0.2873 1 O O4 6 0.0000 0.8272 0.2659 1 O O5 3 0.0000 0.2799 0.0000 1 O O6 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
Ba3Ta6Si4O23
14.3818
14.6115
14.6999
14.7184
mp-767539
1
536966695826520.0
773136937419990.4
831581672659299.9
808360193837901.0
data_[Li24Sb4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.0082] _cell_length_b [6.1869] _cell_length_c [18.0365] _cell_angle_alpha [90.0000] _cell_angle_beta [100.5409] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Li6SbS2] _chemical_formula_sum '[Li24 Sb4 S8]' _cell_volume [659.1398] _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 0.0375 0.7440 0.8220 1 Li Li1 4 0.0400 0.2396 0.8358 1 Li Li2 4 0.0885 0.6684 0.4712 1 Li Li3 4 0.4629 0.2419 0.9984 1 Li Li4 4 0.4743 0.7172 0.6698 1 Li Li5 4 0.4780 0.2367 0.1731 1 Sb Sb6 4 0.1823 0.5055 0.0677 1 S S7 4 0.2607 0.0096 0.2523 1 S S8 4 0.3130 0.5122 0.3990 1 ]
1.09309489534813
Ricci_MP
Li6SbS2
14.7299
14.8883
14.9199
14.9076
mp-570428
0
340707266459361.8
453584079040235.3
486356102441160.8
454505881307031.25
data_[Sc3In1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.5329] _cell_length_b [4.5329] _cell_length_c [4.5329] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Sc3In] _chemical_formula_sum '[Sc3 In1]' _cell_volume [93.1378] _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 [ Sc Sc0 3 0.0000 0.5000 0.5000 1 In In1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Sc3In
14.5324
14.6567
14.687
14.6575
mp-863900
0
177307582964422.28
146922632601675.06
122444088261924.0
97917714583081.05
data_[Li4Ni4P12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [8.1099] _cell_length_b [9.0443] _cell_length_c [12.3200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [LiNi(PO3)3] _chemical_formula_sum '[Li4 Ni4 P12 O36]' _cell_volume [903.6437] _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 0.0025 0.8312 0.4925 1 Ni Ni1 4 0.1782 0.2083 0.6240 1 P P2 4 0.1745 0.9999 0.3189 1 P P3 4 0.1825 0.4874 0.1837 1 P P4 4 0.2147 0.6948 0.8734 1 O O5 4 0.0073 0.5757 0.1847 1 O O6 4 0.0444 0.6290 0.8644 1 O O7 4 0.1637 0.3951 0.2960 1 O O8 4 0.1875 0.3963 0.7020 1 O O9 4 0.1892 0.3834 0.0892 1 O O10 4 0.1920 0.9098 0.4206 1 O O11 4 0.2022 0.9307 0.2097 1 O O12 4 0.2032 0.2982 0.4818 1 O O13 4 0.2074 0.8568 0.8200 1 ]
4.00230476089652
Ricci_MP
LiNi(PO3)3
14.2487
14.1671
14.0879
13.9909
mp-775935
0
924990544989816.0
1390986871323936.8
1568045112652377.0
1597072063668571.0
data_[Zr6O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.2327] _cell_length_b [9.0199] _cell_length_c [5.8071] _cell_angle_alpha [90.0000] _cell_angle_beta [121.5099] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ZrO2] _chemical_formula_sum '[Zr6 O12]' _cell_volume [278.3294] _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 [ Zr Zr0 4 0.0000 0.3164 0.0000 1 Zr Zr1 2 0.0000 0.5000 0.5000 1 O O2 8 0.2069 0.3313 0.7899 1 O O3 4 0.1717 0.5000 0.2681 1 ]
3.8574993816855305
Ricci_MP
ZrO2
14.9661
15.1433
15.1954
15.2033
mp-973433
0
40772660273913.17
38955903416021.4
13738177316836.557
10296897630346.76
data_[Lu4Sc4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Sc 1.3600 1.6000 0.8850 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5482] _cell_length_b [6.5482] _cell_length_c [6.5482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [LuScRu2] _chemical_formula_sum '[Lu4 Sc4 Ru8]' _cell_volume [280.7857] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 4 0.0000 0.0000 0.5000 1 Sc Sc1 4 0.0000 0.0000 0.0000 1 Ru Ru2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
LuScRu2
13.6104
13.5906
13.1379
13.0127
mp-6599
0
1032594685424351.6
1401435550110481.5
1544022827812044.8
1544758092676995.8
data_[K4Nb4Cu8Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ama2] _cell_length_a [7.7936] _cell_length_b [19.2292] _cell_length_c [5.7274] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [40] _chemical_formula_structural [KNb(CuSe2)2] _chemical_formula_sum '[K4 Nb4 Cu8 Se16]' _cell_volume [858.3303] _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 [ K K0 4 0.2500 0.1838 0.7399 1 Nb Nb1 4 0.2500 0.3910 0.9997 1 Cu Cu2 4 0.0000 0.0000 0.4837 1 Cu Cu3 4 0.2500 0.3934 0.5001 1 Se Se4 8 0.0056 0.1068 0.2508 1 Se Se5 4 0.2500 0.2893 0.2517 1 Se Se6 4 0.2500 0.4970 0.2463 1 ]
1.4260942053348802
Ricci_MP
KNb(CuSe2)2
15.0139
15.1466
15.1887
15.1889
mp-567492
1
317292038631052.2
639977649119984.9
905407932179136.4
1140058164929114.8
data_[Ce8W4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 W 2.3600 1.3500 0.7667 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [5.6773] _cell_length_b [5.6773] _cell_length_c [10.4135] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Ce2WC2] _chemical_formula_sum '[Ce8 W4 C8]' _cell_volume [335.6464] _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 [ Ce Ce0 8 0.1842 0.1842 0.3445 1 W W1 4 0.1795 0.1795 0.0000 1 C C2 4 0.0000 0.0000 0.1453 1 C C3 4 0.0000 0.5000 0.0000 1 ]
0.0
Ricci_MP
Ce2WC2
14.5015
14.8062
14.9568
15.0569
mp-753663
0
470248049878821.7
512343310788189.2
495100762163842.3
454079057550362.2
data_[Ba4Y4Br20] 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 [13.1274] _cell_length_b [9.2654] _cell_length_c [11.0583] _cell_angle_alpha [90.0000] _cell_angle_beta [115.4313] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [BaYBr5] _chemical_formula_sum '[Ba4 Y4 Br20]' _cell_volume [1214.6897] _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 0.4439 0.7500 1 Y Y1 4 0.0000 0.0000 0.0000 1 Br Br2 8 0.0132 0.3011 0.4707 1 Br Br3 8 0.2316 0.0213 0.1211 1 Br Br4 4 0.0000 0.0777 0.7500 1 ]
3.6748021504494903
Ricci_MP
BaYBr5
14.6723
14.7096
14.6947
14.6571
mp-655656
1
371102407580964.3
446202384018231.6
513050567285474.8
604202359804302.9
data_[Ti8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmm2] _cell_length_a [6.2715] _cell_length_b [11.5397] _cell_length_c [10.4635] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [35] _chemical_formula_structural [TiO2] _chemical_formula_sum '[Ti8 O16]' _cell_volume [757.2599] _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 [ Ti Ti0 4 0.0000 0.2458 0.9995 1 Ti Ti1 4 0.2463 0.5000 0.9427 1 O O2 8 0.2453 0.3642 0.0382 1 O O3 4 0.0000 0.2437 0.8440 1 O O4 2 0.0000 0.0000 0.8605 1 O O5 2 0.0000 0.5000 0.8526 1 ]
2.8373990235418503
Ricci_MP
TiO2
14.5695
14.6495
14.7102
14.7812
mp-625837
0
762399540242994.9
854226419187731.9
841423735162597.9
778604681217557.0
data_[Be4H8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [4.8363] _cell_length_b [4.8444] _cell_length_c [5.7927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [Be(HO)2] _chemical_formula_sum '[Be4 H8 O8]' _cell_volume [135.7159] _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 0.0753 0.3282 0.1252 1 H H1 4 0.0025 0.5867 0.7026 1 H H2 4 0.1928 0.7457 0.0592 1 O O3 4 0.0345 0.6666 0.1432 1 O O4 4 0.0895 0.7339 0.6100 1 ]
5.41090204640942
Ricci_MP
Be(HO)2
14.8822
14.9316
14.925
14.8913
mp-31082
1
12814552288782.498
41384964712533.6
72667787605057.36
102351663436919.62
data_[Li12Zr3Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.4515] _cell_length_b [4.4515] _cell_length_c [21.4832] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li4ZrGe2] _chemical_formula_sum '[Li12 Zr3 Ge6]' _cell_volume [368.6817] _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 6 0.0000 0.0000 0.0742 1 Li Li1 6 0.0000 0.0000 0.2514 1 Zr Zr2 3 -0.0000 -0.0000 0.5000 1 Ge Ge3 6 0.0000 0.0000 0.3757 1 ]
0.0
Ricci_MP
Li4ZrGe2
13.1077
13.6168
13.8613
14.0101
mp-1010
0
9772353159179.744
29884469510298.91
62404782228126.414
128808583302862.3
data_[Mn2B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [2.9542] _cell_length_b [4.6330] _cell_length_c [5.3737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [MnB4] _chemical_formula_sum '[Mn2 B8]' _cell_volume [73.5500] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 B B1 8 0.0000 0.2029 0.3406 1 ]
0.0
Ricci_MP
MnB4
12.99
13.4754
13.7952
14.1099
mp-853198
1
17740001178494.12
56511173159691.88
99905123721867.94
154971564552633.4
data_[V12Sn6P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [8.6365] _cell_length_b [8.6365] _cell_length_c [22.4642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [V2Sn(PO4)3] _chemical_formula_sum '[V12 Sn6 P18 O72]' _cell_volume [1451.0899] _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 [ V V0 12 0.0000 0.0000 0.1477 1 Sn Sn1 6 0.0000 0.0000 0.0000 1 P P2 18 0.0000 0.2864 0.7500 1 O O3 36 0.0208 0.2005 0.6928 1 O O4 36 0.0260 0.1908 0.4120 1 ]
0.0
Ricci_MP
V2Sn(PO4)3
13.249
13.7521
13.9996
14.1903
mp-552
1
318015695666847.6
445254157681296.7
177473669993335.75
1030317550710.246
data_[Th12Sb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [9.4522] _cell_length_b [9.4522] _cell_length_c [9.4522] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Th3Sb4] _chemical_formula_sum '[Th12 Sb16]' _cell_volume [844.4955] _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 [ Th Th0 12 0.0000 0.2500 0.3750 1 Sb Sb1 16 0.0799 0.0799 0.0799 1 ]
0.04469469799005
Ricci_MP
Th3Sb4
14.5024
14.6486
14.2491
12.013
mp-981393
1
11062921798713.102
46226722083388.45
166740061793685.3
481892143306370.7
data_[Lu8Hg4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Hg 2.0000 1.5000 1.2450 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.1822] _cell_length_b [7.1822] _cell_length_c [7.1822] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Lu2HgAu] _chemical_formula_sum '[Lu8 Hg4 Au4]' _cell_volume [370.4822] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 8 0.2500 0.2500 0.2500 1 Hg Hg1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
Lu2HgAu
13.0439
13.6649
14.222
14.6829
mp-28809
0
564909832879977.6
909067294676937.4
1090466150673950.6
1150572191875849.8
data_[Tl4B4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.0676] _cell_length_b [12.1701] _cell_length_c [5.8318] _cell_angle_alpha [90.0000] _cell_angle_beta [113.6723] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [TlBS3] _chemical_formula_sum '[Tl4 B4 S12]' _cell_volume [459.4035] _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 0.2479 0.5897 0.2252 1 B B1 4 0.2997 0.2305 0.3590 1 S S2 4 0.0589 0.1825 0.8315 1 S S3 4 0.1895 0.0990 0.1716 1 S S4 4 0.4630 0.1989 0.7035 1 ]
1.64419344697278
Ricci_MP
TlBS3
14.752
14.9586
15.0376
15.0609
mp-568564
1
140778518979577.28
203446439356530.9
178130924558539.53
95482962013204.02
data_[V6Cd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [4.9581] _cell_length_b [4.9581] _cell_length_c [4.9581] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [V3Cd] _chemical_formula_sum '[V6 Cd2]' _cell_volume [121.8801] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ V V0 6 0.0000 0.5000 0.2500 1 Cd Cd1 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
V3Cd
14.1485
14.3085
14.2507
13.9799
mp-771537
0
158676744060552.38
177469472060072.97
183184429636040.56
182747465738598.03
data_[Li14Cr6W4O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Cr 1.6600 1.4000 0.9400 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.2539] _cell_length_b [5.8866] _cell_length_c [9.6877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.2970] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [Li7Cr3(WO8)2] _chemical_formula_sum '[Li14 Cr6 W4 O32]' _cell_volume [584.7489] _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 0.4158 0.2460 0.7897 1 Li Li1 2 0.0000 0.0000 0.0043 1 Li Li2 2 0.0055 0.0000 0.5124 1 Li Li3 2 0.1645 0.5000 0.5972 1 Li Li4 2 0.3321 0.0000 0.0979 1 Li Li5 2 0.3348 0.5000 0.2912 1 Cr Cr6 4 0.0949 0.2520 0.2803 1 Cr Cr7 2 0.1796 0.0000 0.7635 1 W W8 2 0.1653 0.5000 0.0044 1 W W9 2 0.3525 0.0000 0.5120 1 O O10 4 0.0848 0.2602 0.9141 1 O O11 4 0.2302 0.2719 0.1595 1 O O12 4 0.2509 0.2120 0.6446 1 O O13 4 0.4190 0.2447 0.4103 1 O O14 2 0.0079 0.0000 0.2011 1 O O15 2 0.0197 0.5000 0.1593 1 O O16 2 0.0200 0.0000 0.7064 1 O O17 2 0.1473 0.5000 0.3904 1 O O18 2 0.1735 0.0000 0.3985 1 O O19 2 0.2997 0.0000 0.8869 1 O O20 2 0.3258 0.5000 0.9250 1 O O21 2 0.4816 0.0000 0.6445 1 ]
1.43919648666347
Ricci_MP
Li7Cr3(WO8)2
14.2005
14.2491
14.2629
14.2619
mp-29909
0
355324455154913.8
336234292335745.8
331597461522574.1
327543383842506.94
data_[Ba8I12O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [11.0698] _cell_length_b [11.0698] _cell_length_c [8.6263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [Ba4I6O] _chemical_formula_sum '[Ba8 I12 O2]' _cell_volume [915.4524] _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 6 0.2045 0.7955 0.6300 1 Ba Ba1 2 0.3333 0.6667 0.0237 1 I I2 6 0.0664 0.5332 0.3271 1 I I3 6 0.1394 0.2789 0.0108 1 O O4 2 0.3333 0.6667 0.7245 1 ]
3.97890297077692
Ricci_MP
Ba4I6O
14.5506
14.5266
14.5206
14.5153
mp-759263
0
240284005005213.5
229647365845003.3
220976767422660.38
210699885124558.16
data_[Li12Bi12P16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.9865] _cell_length_b [6.7459] _cell_length_c [10.9869] _cell_angle_alpha [90.0000] _cell_angle_beta [92.4099] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li3Bi3(PO4)4] _chemical_formula_sum '[Li12 Bi12 P16 O64]' _cell_volume [1331.9254] _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 0.1558 0.4157 0.7620 1 Li Li1 4 0.2500 0.2500 0.0000 1 Bi Bi2 8 0.1391 0.1837 0.5092 1 Bi Bi3 4 0.0000 0.3563 0.2500 1 P P4 8 0.0662 0.3099 0.9937 1 P P5 8 0.1915 0.0571 0.2581 1 O O6 8 0.0091 0.2155 0.4686 1 O O7 8 0.0662 0.4096 0.8662 1 O O8 8 0.0874 0.4680 0.0944 1 O O9 8 0.1255 0.1443 0.9945 1 O O10 8 0.1308 0.2202 0.2862 1 O O11 8 0.1466 0.1332 0.7184 1 O O12 8 0.2366 0.0423 0.3845 1 O O13 8 0.2460 0.1012 0.1581 1 ]
3.4542947013399803
Ricci_MP
Li3Bi3(PO4)4
14.3807
14.3611
14.3443
14.3237
mp-973314
1
208442057846368.25
503584572904335.2
947601597910960.0
1883815248779070.0
data_[Ho8Pd4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Pd 2.2000 1.4000 0.8462 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9020] _cell_length_b [6.9020] _cell_length_c [6.9020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ho2PdRh] _chemical_formula_sum '[Ho8 Pd4 Rh4]' _cell_volume [328.7879] _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 [ Ho Ho0 8 0.2500 0.2500 0.2500 1 Pd Pd1 4 0.0000 0.0000 0.5000 1 Rh Rh2 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Ho2PdRh
14.319
14.7021
14.9766
15.275
mp-579071
0
2148425657799211.2
3243970365960492.0
3653560047111143.0
3272332678409400.5
data_[Ba4Eu8Mn8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Eu 1.2000 1.8500 1.1985 Mn 1.5500 1.4000 0.6483 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [20.0800] _cell_length_b [5.6573] _cell_length_c [5.5983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaEu2Mn2O7] _chemical_formula_sum '[Ba4 Eu8 Mn8 O28]' _cell_volume [635.9599] _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 0.2524 0.7500 1 Eu Eu1 8 0.1827 0.2652 0.7500 1 Mn Mn2 8 0.0997 0.2486 0.2500 1 O O3 8 0.1010 0.5000 0.0000 1 O O4 8 0.1109 0.0000 0.0000 1 O O5 8 0.2014 0.2849 0.2500 1 O O6 4 0.0000 0.2324 0.2500 1 ]
0.0
Ricci_MP
BaEu2Mn2O7
15.3321
15.5111
15.5627
15.5149
mp-30056
1
144216014958993.03
508242524425657.44
1188454381703547.8
2488791236128261.0
data_[Cs1Ca1Br3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ca 1.0000 1.8000 1.1400 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.7726] _cell_length_b [5.7726] _cell_length_c [5.7726] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CsCaBr3] _chemical_formula_sum '[Cs1 Ca1 Br3]' _cell_volume [192.3606] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 1 0.0000 0.0000 0.0000 1 Ca Ca1 1 0.5000 0.5000 0.5000 1 Br Br2 3 0.0000 0.5000 0.5000 1 ]
4.40439377450381
Ricci_MP
CsCaBr3
14.159
14.7061
15.075
15.396
mp-769765
0
363718094659840.06
387917885604765.8
346728198243888.7
274962397587452.38
data_[Li4Al2V2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [6.3616] _cell_length_b [5.5827] _cell_length_c [4.9814] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Li2AlVO4] _chemical_formula_sum '[Li4 Al2 V2 O8]' _cell_volume [176.9125] _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 0.2495 0.1662 0.4907 1 Al Al1 2 0.0000 0.6712 0.4978 1 V V2 2 0.0000 0.3334 0.9908 1 O O3 4 0.2348 0.8203 0.3945 1 O O4 2 0.0000 0.3664 0.3834 1 O O5 2 0.0000 0.6583 0.8575 1 ]
2.19149601054896
Ricci_MP
Li2AlVO4
14.5608
14.5887
14.54
14.4393
mp-8002
0
3122607027726634.5
3802302112804617.0
4016261059139385.5
4082411122103897.5
data_[Li3Ga3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [2.9504] _cell_length_b [2.9504] _cell_length_c [14.6541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [LiGaO2] _chemical_formula_sum '[Li3 Ga3 O6]' _cell_volume [110.4731] _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 0.0000 1 Ga Ga1 3 -0.0000 -0.0000 0.5000 1 O O2 6 0.0000 0.0000 0.2415 1 ]
3.738993804975231
Ricci_MP
LiGaO2
15.4945
15.58
15.6038
15.6109
mp-778058
1
16848131774623.275
11259276220831.918
8690208406450.574
6613210622947.731
data_[Li8Fe4F20] 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 [P2_12_12_1] _cell_length_a [5.1211] _cell_length_b [8.1265] _cell_length_c [9.8149] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [Li2FeF5] _chemical_formula_sum '[Li8 Fe4 F20]' _cell_volume [408.4615] _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 0.0257 0.1377 0.9335 1 Li Li1 4 0.0547 0.6154 0.2355 1 Fe Fe2 4 0.0419 0.0341 0.6179 1 F F3 4 0.1344 0.5224 0.7097 1 F F4 4 0.1382 0.0925 0.4379 1 F F5 4 0.2131 0.8293 0.2093 1 F F6 4 0.2285 0.5771 0.4361 1 F F7 4 0.2424 0.8376 0.6193 1 ]
3.7168029214374
Ricci_MP
Li2FeF5
13.2266
13.0515
12.939
12.8204
mp-504795
0
471787410445015.4
405456266495054.8
283032888864548.4
156961049499966.66
data_[Ca8Fe18O34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [10.5589] _cell_length_b [6.0903] _cell_length_c [11.5726] _cell_angle_alpha [90.0000] _cell_angle_beta [98.6454] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Ca4Fe9O17] _chemical_formula_sum '[Ca8 Fe18 O34]' _cell_volume [735.7431] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0402 0.4989 0.2493 1 Ca Ca1 4 0.2062 1.0000 0.2404 1 Fe Fe2 4 0.1299 0.9995 0.7754 1 Fe Fe3 4 0.1642 0.6681 0.0003 1 Fe Fe4 4 0.2485 0.5033 0.4921 1 Fe Fe5 2 0.0000 0.1585 0.0000 1 Fe Fe6 2 0.0000 0.2517 0.5000 1 Fe Fe7 2 0.0000 0.7484 0.5000 1 O O8 4 0.0086 0.1524 0.1772 1 O O9 4 0.0984 0.0018 0.5988 1 O O10 4 0.0993 0.4957 0.5933 1 O O11 4 0.1331 0.7036 0.8224 1 O O12 4 0.1476 0.7565 0.4057 1 O O13 4 0.1535 0.2509 0.4053 1 O O14 4 0.1693 0.0054 0.0204 1 O O15 4 0.2121 0.6415 0.1781 1 O O16 2 0.0000 0.4893 0.0000 1 ]
0.07590615527747
Ricci_MP
Ca4Fe9O17
14.6737
14.6079
14.4518
14.1958
mp-779582
1
1300271117950.733
20680167135970.66
78214774773078.16
171369848857739.2
data_[Rb152O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3c] _cell_length_a [23.1342] _cell_length_b [23.1342] _cell_length_c [23.1342] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [226] _chemical_formula_structural [Rb19O3] _chemical_formula_sum '[Rb152 O24]' _cell_volume [12381.1755] _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 [ Rb Rb0 96 0.0000 0.1381 0.1892 1 Rb Rb1 48 0.1136 0.2500 0.2500 1 Rb Rb2 8 0.0000 0.0000 0.0000 1 O O3 24 0.0000 0.2500 0.2500 1 ]
0.0
Ricci_MP
Rb19O3
12.114
13.3156
13.8933
14.2339
mp-16116
1
613472853608401.4
1249558871242490.8
1785839598365999.8
2351078736811777.0
data_[Rb4Sm8Cu4Se16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sm 1.1700 1.8500 1.2290 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2061] _cell_length_b [14.5532] _cell_length_c [14.6054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [RbSm2CuSe4] _chemical_formula_sum '[Rb4 Sm8 Cu4 Se16]' _cell_volume [894.0187] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.0000 0.1090 0.2500 1 Sm Sm1 8 0.0000 0.3656 0.0632 1 Cu Cu2 4 0.0000 0.1622 0.7500 1 Se Se3 8 0.0000 0.2623 0.6120 1 Se Se4 4 0.0000 0.0000 0.0000 1 Se Se5 4 0.0000 0.4294 0.2500 1 ]
0.84880469674498
Ricci_MP
RbSm2CuSe4
14.7878
15.0968
15.2518
15.3713
mp-566298
0
483821446925366.56
529633335986570.06
496809583279927.4
448310069914657.3
data_[Sr4U2Fe2O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 U 1.3800 1.7500 0.9913 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 [5.8990] _cell_length_b [5.9798] _cell_length_c [10.0713] _cell_angle_alpha [90.0000] _cell_angle_beta [125.6061] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sr2UFeO6] _chemical_formula_sum '[Sr4 U2 Fe2 O12]' _cell_volume [288.8457] _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 0.2605 0.0414 0.2513 1 U U1 2 0.0000 0.0000 0.5000 1 Fe Fe2 2 0.5000 0.0000 0.0000 1 O O3 4 0.1672 0.0232 0.7513 1 O O4 4 0.2472 0.7205 0.5448 1 O O5 4 0.3232 0.2029 0.5431 1 ]
1.13070102784265
Ricci_MP
Sr2UFeO6
14.6847
14.724
14.6962
14.6516
mp-674350
1
547733400215852.5
1194219662631867.0
1857814276280224.8
2750708245200687.5
data_[Ti1Pb9O11] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4] _cell_length_a [9.1765] _cell_length_b [9.1765] _cell_length_c [4.7344] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [75] _chemical_formula_structural [TiPb9O11] _chemical_formula_sum '[Ti1 Pb9 O11]' _cell_volume [398.6724] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 1 0.5000 0.5000 0.0076 1 Pb Pb1 4 0.0985 0.3020 0.7585 1 Pb Pb2 4 0.2016 0.5998 0.2546 1 Pb Pb3 1 0.0000 0.0000 0.2424 1 O O4 4 0.1067 0.8023 0.0029 1 O O5 4 0.3050 0.4046 0.9786 1 O O6 2 0.0000 0.5000 0.0115 1 O O7 1 0.5000 0.5000 0.3793 1 ]
1.79729829826107
Ricci_MP
TiPb9O11
14.7386
15.0771
15.269
15.4394
mp-547244
1
1082956488583800.6
1941133193580039.2
2468473731568794.0
2871457748292453.0
data_[Sr4Bi4Cl4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Bi 2.0200 1.6000 1.0350 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.7931] _cell_length_b [12.7178] _cell_length_c [5.6805] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrBiClO2] _chemical_formula_sum '[Sr4 Bi4 Cl4 O8]' _cell_volume [418.5206] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.1080 0.2500 1 Bi Bi1 4 0.0000 0.4193 0.2500 1 Cl Cl2 4 0.0000 0.2444 0.7500 1 O O3 8 0.2354 0.5000 0.0000 1 ]
3.31169344422165
Ricci_MP
SrBiClO2
15.0346
15.2881
15.3924
15.4581
mp-27670
0
156864647330534.03
155675045514802.12
159710823727820.62
158654974501085.38
data_[Rb8In4S10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 In 1.7800 1.5500 0.9400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [7.7603] _cell_length_b [9.5054] _cell_length_c [11.0218] _cell_angle_alpha [72.7154] _cell_angle_beta [71.0083] _cell_angle_gamma [85.5169] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Rb4In2S5] _chemical_formula_sum '[Rb8 In4 S10]' _cell_volume [733.8975] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.1102 0.1830 0.9087 1 Rb Rb1 2 0.2260 0.5288 0.3392 1 Rb Rb2 2 0.4567 0.8113 0.4577 1 Rb Rb3 2 0.4987 0.2101 0.0831 1 In In4 2 0.0317 0.0010 0.3403 1 In In5 2 0.1236 0.5904 0.8308 1 S S6 2 0.1703 0.1562 0.4365 1 S S7 2 0.1943 0.8634 0.7706 1 S S8 2 0.2097 0.4768 0.0446 1 S S9 2 0.2578 0.8934 0.1841 1 S S10 2 0.2720 0.4790 0.6537 1 ]
2.0930044066676903
Ricci_MP
Rb4In2S5
14.1955
14.1922
14.2033
14.2005
mp-28610
1
730198865895728.4
1063651621140578.4
1052474796852663.6
767045845647201.6
data_[Cs4Ag4Cl12] 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 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.3638] _cell_length_b [7.3638] _cell_length_c [11.1313] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CsAgCl3] _chemical_formula_sum '[Cs4 Ag4 Cl12]' _cell_volume [603.6098] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 4 0.0000 0.5000 0.2500 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Ag Ag2 2 0.0000 0.0000 0.5000 1 Cl Cl3 8 0.2332 0.2332 0.0000 1 Cl Cl4 4 0.0000 0.0000 0.2823 1 ]
0.0
Ricci_MP
CsAgCl3
14.8634
15.0268
15.0222
14.8848
mp-565704
1
202614886131040.9
182919986105552.9
167080251199243.47
145964391228184.78
data_[Cs2Mo4P6O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Mo 2.1600 1.4500 0.7750 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [7.8403] _cell_length_b [8.6319] _cell_length_c [9.1665] _cell_angle_alpha [90.0000] _cell_angle_beta [100.7835] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [CsMo2P3O13] _chemical_formula_sum '[Cs2 Mo4 P6 O26]' _cell_volume [609.4066] _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 0.5000 0.2285 0.2500 1 Mo Mo1 4 0.2094 0.2348 0.5677 1 P P2 4 0.1480 0.4398 0.8622 1 P P3 2 0.0000 0.0446 0.2500 1 O O4 4 0.0544 0.3282 0.9493 1 O O5 4 0.1172 0.0526 0.6689 1 O O6 4 0.1215 0.1489 0.3603 1 O O7 4 0.2584 0.4388 0.4586 1 O O8 4 0.2605 0.3588 0.7650 1 O O9 4 0.4166 0.1657 0.5810 1 O O10 2 0.0000 0.4651 0.2500 1 ]
2.2391023266120302
Ricci_MP
CsMo2P3O13
14.3067
14.2623
14.2229
14.1642
mp-777158
1
49475063916093.32
52943225612598.19
62186019689604.73
98209920088816.56
data_[Li2Fe10O6F10] 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 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cm] _cell_length_a [10.8500] _cell_length_b [6.2426] _cell_length_c [6.3787] _cell_angle_alpha [90.0000] _cell_angle_beta [125.2923] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [8] _chemical_formula_structural [LiFe5O3F5] _chemical_formula_sum '[Li2 Fe10 O6 F10]' _cell_volume [352.6430] _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 0.3822 0.0000 0.1273 1 Fe Fe1 4 0.1257 0.2639 0.6110 1 Fe Fe2 2 0.0350 0.0000 0.0646 1 Fe Fe3 2 0.2072 0.5000 0.2011 1 Fe Fe4 2 0.3780 0.0000 0.6250 1 O O5 2 0.1022 0.5000 0.8259 1 O O6 2 0.1072 0.5000 0.3763 1 O O7 2 0.1530 0.0000 0.4387 1 F F8 4 0.3705 0.2457 0.3595 1 F F9 4 0.3779 0.2481 0.8895 1 F F10 2 0.1369 0.0000 0.8712 1 ]
0.0
Ricci_MP
LiFe5O3F5
13.6944
13.7238
13.7937
13.9922
mp-757001
1
230506335951437.4
574018626721040.9
943603811190847.4
1386055817604430.0
data_[Y30Tm2O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2] _cell_length_a [15.1256] _cell_length_b [10.6936] _cell_length_c [10.6904] _cell_angle_alpha [90.0000] _cell_angle_beta [135.0116] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [5] _chemical_formula_structural [Y15TmO24] _chemical_formula_sum '[Y30 Tm2 O48]' _cell_volume [1222.4332] _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 0.0000 0.0004 0.7496 1 Y Y1 4 0.0002 0.4996 0.2506 1 Y Y2 4 0.2165 0.2499 0.9660 1 Y Y3 4 0.2173 0.7500 0.4670 1 Y Y4 4 0.2496 0.0004 0.7167 1 Y Y5 4 0.2496 0.4996 0.7826 1 Y Y6 2 0.0000 0.2830 0.0000 1 Y Y7 2 0.0000 0.7170 0.5000 1 Y Y8 2 0.0000 0.7831 0.0000 1 Tm Tm9 2 0.0000 0.2163 0.5000 1 O O10 4 0.0966 0.3681 0.7042 1 O O11 4 0.0981 0.6299 0.2073 1 O O12 4 0.0981 0.8700 0.4888 1 O O13 4 0.0981 0.1299 0.9890 1 O O14 4 0.1286 0.1422 0.4785 1 O O15 4 0.1300 0.3592 0.2819 1 O O16 4 0.1300 0.6405 0.7821 1 O O17 4 0.1301 0.8592 0.9780 1 O O18 4 0.1393 0.0991 0.7580 1 O O19 4 0.1408 0.9021 0.2609 1 O O20 4 0.1410 0.5981 0.5209 1 O O21 4 0.1410 0.4021 0.0207 1 ]
4.05709488229863
Ricci_MP
Y15TmO24
14.3627
14.7589
14.9748
15.1418
mp-554812
1
418644615680379.5
462975396563579.0
344457273673588.5
53501365765429.92
data_[Cu2B4Pb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7632] _cell_length_b [8.8439] _cell_length_c [6.2771] _cell_angle_alpha [90.0000] _cell_angle_beta [115.5043] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CuB2(PbO3)2] _chemical_formula_sum '[Cu2 B4 Pb4 O12]' _cell_volume [288.7564] _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 [ Cu Cu0 2 0.5000 0.0000 0.5000 1 B B1 4 0.2628 0.7485 0.6568 1 Pb Pb2 4 0.1932 0.1079 0.8369 1 O O3 4 0.0292 0.6772 0.0857 1 O O4 4 0.2607 0.5938 0.7065 1 O O5 4 0.4868 0.6820 0.1798 1 ]
0.42309620194721
Ricci_MP
CuB2(PbO3)2
14.6218
14.6656
14.5371
13.7284
mp-625179
1
426944177347741.2
931400171376160.8
1389195138835414.2
1550039026143278.0
data_[Cu2H4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 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 [2.9779] _cell_length_b [5.4009] _cell_length_c [5.3801] _cell_angle_alpha [90.0000] _cell_angle_beta [101.8040] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [4] _chemical_formula_structural [Cu(HO)2] _chemical_formula_sum '[Cu2 H4 O4]' _cell_volume [84.6997] _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 [ Cu Cu0 2 0.1773 0.7687 0.3665 1 H H1 2 0.2028 0.2775 0.2260 1 H H2 2 0.4597 0.0809 0.9584 1 O O3 2 0.2356 0.2029 0.3954 1 O O4 2 0.4154 0.2513 0.8886 1 ]
0.0
Ricci_MP
Cu(HO)2
14.6304
14.9691
15.1428
15.1903
mp-4255
1
435063890816083.75
995197032228857.6
1556008964392516.0
2223438870511072.8
data_[Ba2Cu4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9194] _cell_length_b [3.9194] _cell_length_c [12.6315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba(CuS)2] _chemical_formula_sum '[Ba2 Cu4 S4]' _cell_volume [194.0432] _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 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.5000 0.2500 1 S S2 4 0.0000 0.0000 0.3604 1 ]
0.5059956828767
Ricci_MP
Ba(CuS)2
14.6386
14.9979
15.192
15.347
mp-27259
1
500348923864897.5
411319337359313.3
241198115087625.1
75307805769641.86
data_[Cs2Cr2I6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Cr 1.6600 1.4000 0.9400 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [8.2588] _cell_length_b [8.2588] _cell_length_c [6.9199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CsCrI3] _chemical_formula_sum '[Cs2 Cr2 I6]' _cell_volume [408.7614] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3333 0.6667 0.7500 1 Cr Cr1 2 0.0000 0.0000 0.0000 1 I I2 6 0.1607 0.3213 0.2500 1 ]
0.0
Ricci_MP
CsCrI3
14.6993
14.6142
14.3824
13.8768
mp-631537
1
39799865241221.625
27863490722769.95
14242630617331.072
7172573213356.331
data_[Be4Re4B4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.1729] _cell_length_b [5.1729] _cell_length_c [5.1729] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BeReB] _chemical_formula_sum '[Be4 Re4 B4]' _cell_volume [138.4208] _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 0.0000 0.0000 0.5000 1 Re Re1 4 0.2500 0.2500 0.2500 1 B B2 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
BeReB
13.5999
13.445
13.1536
12.8557
mp-763848
1
402814081388497.3
376730282723393.94
330125455827600.5
270274042550515.12
data_[Ti6Fe18O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [8.6450] _cell_length_b [12.1907] _cell_length_c [6.1287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Ti3Fe9O16] _chemical_formula_sum '[Ti6 Fe18 O32]' _cell_volume [645.9012] _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 4 0.0006 0.2479 0.0000 1 Ti Ti1 2 0.0000 0.5000 0.0000 1 Fe Fe2 8 0.2486 0.8760 0.2493 1 Fe Fe3 4 0.1318 0.1276 0.5000 1 Fe Fe4 4 0.1341 0.6242 0.5000 1 Fe Fe5 2 0.0000 0.0000 0.0000 1 O O6 8 0.0011 0.6220 0.2160 1 O O7 8 0.0066 0.1404 0.2393 1 O O8 4 0.2272 0.7482 0.0000 1 O O9 4 0.2292 0.2625 0.0000 1 O O10 4 0.2343 0.5021 0.0000 1 O O11 4 0.2359 0.9863 0.0000 1 ]
1.26659467883949
Ricci_MP
Ti3Fe9O16
14.6051
14.576
14.5187
14.4318