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ricci_pf

Dataset card Data Studio Files
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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-3342
0
1467599854995105.8
2037243856657740.0
2344003527722512.5
2506410184597768.5
data_[Zn4P4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0108] _cell_length_b [10.4102] _cell_length_c [7.4926] _cell_angle_alpha [90.0000] _cell_angle_beta [105.3674] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ZnPS3] _chemical_formula_sum '[Zn4 P4 S12]' _cell_volume [452.0761] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.3330 0.0000 1 P P1 4 0.0507 0.0000 0.1530 1 S S2 8 0.2384 0.1645 0.2238 1 S S3 4 0.2450 0.5000 0.2236 1 ]
2.00169660812546
Ricci_MP
ZnPS3
15.1666
15.309
15.37
15.3991
mp-3342
1
230370555034518.88
587406798720926.6
1069409171315021.2
1959945993164780.0
data_[Zn4P4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.0108] _cell_length_b [10.4102] _cell_length_c [7.4926] _cell_angle_alpha [90.0000] _cell_angle_beta [105.3674] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [ZnPS3] _chemical_formula_sum '[Zn4 P4 S12]' _cell_volume [452.0761] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 4 0.0000 0.3330 0.0000 1 P P1 4 0.0507 0.0000 0.1530 1 S S2 8 0.2384 0.1645 0.2238 1 S S3 4 0.2450 0.5000 0.2236 1 ]
2.00169660812546
Ricci_MP
ZnPS3
14.3624
14.7689
15.0291
15.2922
mp-3344
0
615782293884350.1
796234653403575.1
923347912188042.4
1121370504973908.0
data_[Ce8Al8Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1240] _cell_length_b [4.2100] _cell_length_c [15.8737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CeAlRh] _chemical_formula_sum '[Ce8 Al8 Rh8]' _cell_volume [476.0880] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0272 0.2500 0.2205 1 Ce Ce1 4 0.1532 0.2500 0.4410 1 Al Al2 4 0.0054 0.2500 0.9379 1 Al Al3 4 0.1444 0.2500 0.6500 1 Rh Rh4 4 0.2205 0.2500 0.0732 1 Rh Rh5 4 0.2357 0.7500 0.3181 1 ]
0.0
Ricci_MP
CeAlRh
14.7894
14.901
14.9654
15.0497
mp-3344
1
642253525748193.6
825487859508228.5
950450137321632.4
1142488135899878.8
data_[Ce8Al8Rh8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1240] _cell_length_b [4.2100] _cell_length_c [15.8737] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CeAlRh] _chemical_formula_sum '[Ce8 Al8 Rh8]' _cell_volume [476.0880] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0272 0.2500 0.2205 1 Ce Ce1 4 0.1532 0.2500 0.4410 1 Al Al2 4 0.0054 0.2500 0.9379 1 Al Al3 4 0.1444 0.2500 0.6500 1 Rh Rh4 4 0.2205 0.2500 0.0732 1 Rh Rh5 4 0.2357 0.7500 0.3181 1 ]
0.0
Ricci_MP
CeAlRh
14.8077
14.9167
14.9779
15.0579
mp-3345
0
407032455128195.8
261197711094742.4
314057475488345.44
646432257815554.9
data_[Cu6As2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.4455] _cell_length_b [6.4622] _cell_length_c [6.1732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Cu3AsS4] _chemical_formula_sum '[Cu6 As2 S8]' _cell_volume [297.0200] _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 4 0.2496 0.3286 0.9928 1 Cu Cu1 2 0.0000 0.1599 0.4969 1 As As2 2 0.0000 0.8301 0.9988 1 S S3 4 0.2494 0.3381 0.6224 1 S S4 2 0.0000 0.1600 0.1249 1 S S5 2 0.0000 0.8275 0.6292 1 ]
0.00859879729976
Ricci_MP
Cu3AsS4
14.6096
14.417
14.497
14.8105
mp-3345
1
699861523110824.0
780205254197334.6
567657944657689.9
565013983184920.4
data_[Cu6As2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [7.4455] _cell_length_b [6.4622] _cell_length_c [6.1732] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [Cu3AsS4] _chemical_formula_sum '[Cu6 As2 S8]' _cell_volume [297.0200] _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 4 0.2496 0.3286 0.9928 1 Cu Cu1 2 0.0000 0.1599 0.4969 1 As As2 2 0.0000 0.8301 0.9988 1 S S3 4 0.2494 0.3381 0.6224 1 S S4 2 0.0000 0.1600 0.1249 1 S S5 2 0.0000 0.8275 0.6292 1 ]
0.00859879729976
Ricci_MP
Cu3AsS4
14.845
14.8922
14.7541
14.7521
mp-3347
0
796447969822444.9
919454482132032.4
979864074587095.6
1019033610044648.0
data_[Be36Si18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.5730] _cell_length_b [12.5730] _cell_length_c [8.3120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Be2SiO4] _chemical_formula_sum '[Be36 Si18 O72]' _cell_volume [1137.9183] _cell_formula_units_Z [18] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 18 0.0155 0.2098 0.4156 1 Be Be1 18 0.0171 0.2115 0.0844 1 Si Si2 18 0.0157 0.2113 0.7500 1 O O3 18 0.0001 0.6673 0.5834 1 O O4 18 0.0865 0.2084 0.5845 1 O O5 18 0.0875 0.2096 0.9155 1 O O6 18 0.0875 0.2092 0.2497 1 ]
5.81910001569328
Ricci_MP
Be2SiO4
14.9012
14.9635
14.9912
15.0082
mp-3347
1
250320511175363.75
611646974159728.6
1022705349325399.2
1628251271066063.0
data_[Be36Si18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Be 1.5700 1.0500 0.5900 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [12.5730] _cell_length_b [12.5730] _cell_length_c [8.3120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Be2SiO4] _chemical_formula_sum '[Be36 Si18 O72]' _cell_volume [1137.9183] _cell_formula_units_Z [18] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Be Be0 18 0.0155 0.2098 0.4156 1 Be Be1 18 0.0171 0.2115 0.0844 1 Si Si2 18 0.0157 0.2113 0.7500 1 O O3 18 0.0001 0.6673 0.5834 1 O O4 18 0.0865 0.2084 0.5845 1 O O5 18 0.0875 0.2096 0.9155 1 O O6 18 0.0875 0.2092 0.2497 1 ]
5.81910001569328
Ricci_MP
Be2SiO4
14.3985
14.7865
15.0098
15.2117
mp-3348
0
215748298846972.4
583345356057667.4
1121897896281932.6
2224714962046338.8
data_[Li16B16Ir16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.1893] _cell_length_b [9.2286] _cell_length_c [10.5157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [LiBIr] _chemical_formula_sum '[Li16 B16 Ir16]' _cell_volume [600.6380] _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 16 0.1250 0.1250 0.6250 1 B B1 16 0.0000 0.1763 0.0000 1 Ir Ir2 16 0.0000 0.0000 0.1331 1 ]
0.0
Ricci_MP
LiBIr
14.3339
14.7659
15.05
15.3473
mp-3348
1
208171026373482.38
552928381553959.8
1058067928730500.4
2103228653171622.8
data_[Li16B16Ir16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.1893] _cell_length_b [9.2286] _cell_length_c [10.5157] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [LiBIr] _chemical_formula_sum '[Li16 B16 Ir16]' _cell_volume [600.6380] _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 16 0.1250 0.1250 0.6250 1 B B1 16 0.0000 0.1763 0.0000 1 Ir Ir2 16 0.0000 0.0000 0.1331 1 ]
0.0
Ricci_MP
LiBIr
14.3184
14.7427
15.0245
15.3229
mp-3349
0
762458932424540.0
1074448678347478.0
1276997177170574.2
1470529435562389.5
data_[Sr6Ti4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9409] _cell_length_b [3.9409] _cell_length_c [20.5119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr3Ti2O7] _chemical_formula_sum '[Sr6 Ti4 O14]' _cell_volume [318.5651] _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 0.0000 0.0000 0.3157 1 Sr Sr1 2 0.0000 0.0000 0.5000 1 Ti Ti2 4 0.0000 0.0000 0.0978 1 O O3 8 0.0000 0.5000 0.0963 1 O O4 4 0.0000 0.0000 0.1938 1 O O5 2 0.0000 0.0000 0.0000 1 ]
1.84049637013882
Ricci_MP
Sr3Ti2O7
14.8822
15.0312
15.1062
15.1675
mp-3349
1
925029371407452.8
1641332707738965.8
2162020948852706.0
2712625764842335.0
data_[Sr6Ti4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9409] _cell_length_b [3.9409] _cell_length_c [20.5119] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr3Ti2O7] _chemical_formula_sum '[Sr6 Ti4 O14]' _cell_volume [318.5651] _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 0.0000 0.0000 0.3157 1 Sr Sr1 2 0.0000 0.0000 0.5000 1 Ti Ti2 4 0.0000 0.0000 0.0978 1 O O3 8 0.0000 0.5000 0.0963 1 O O4 4 0.0000 0.0000 0.1938 1 O O5 2 0.0000 0.0000 0.0000 1 ]
1.84049637013882
Ricci_MP
Sr3Ti2O7
14.9662
15.2152
15.3349
15.4334
mp-3352
0
267110012960568.16
467885925132041.94
587368903822002.6
670772821023525.0
data_[Er4Si4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.2848] _cell_length_b [7.0025] _cell_length_c [5.5090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ErSiPd2] _chemical_formula_sum '[Er4 Si4 Pd8]' _cell_volume [281.0235] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0272 0.2500 0.6400 1 Si Si1 4 0.1210 0.7500 0.8602 1 Pd Pd2 8 0.1792 0.0515 0.0943 1 ]
0.0
Ricci_MP
ErSiPd2
14.4267
14.6701
14.7689
14.8266
mp-3352
1
273579039009049.3
476021051149006.8
586481932585403.4
658717332105349.2
data_[Er4Si4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.2848] _cell_length_b [7.0025] _cell_length_c [5.5090] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ErSiPd2] _chemical_formula_sum '[Er4 Si4 Pd8]' _cell_volume [281.0235] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0272 0.2500 0.6400 1 Si Si1 4 0.1210 0.7500 0.8602 1 Pd Pd2 8 0.1792 0.0515 0.0943 1 ]
0.0
Ricci_MP
ErSiPd2
14.4371
14.6776
14.7683
14.8187
mp-3359
0
1359785245964788.2
1378396765509090.8
1289576507650114.0
1240049160730700.2
data_[Ba4Sn2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2239] _cell_length_b [4.2239] _cell_length_c [13.4408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2SnO4] _chemical_formula_sum '[Ba4 Sn2 O8]' _cell_volume [239.8045] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.3545 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.1557 1 O O3 4 0.0000 0.5000 0.0000 1 ]
2.45090213288634
Ricci_MP
Ba2SnO4
15.1335
15.1394
15.1104
15.0934
mp-3359
1
194118164888261.2
497173026047121.6
868568778016856.6
1467515291745278.0
data_[Ba4Sn2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2239] _cell_length_b [4.2239] _cell_length_c [13.4408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2SnO4] _chemical_formula_sum '[Ba4 Sn2 O8]' _cell_volume [239.8045] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.3545 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.1557 1 O O3 4 0.0000 0.5000 0.0000 1 ]
2.45090213288634
Ricci_MP
Ba2SnO4
14.2881
14.6965
14.9388
15.1666
mp-3363
0
25602343199191.44
46781019909798.77
113535770775948.8
359601443633349.6
data_[Sc4Ni4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.1466] _cell_length_b [7.1466] _cell_length_c [3.3536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sc2Ni2Sn] _chemical_formula_sum '[Sc4 Ni4 Sn2]' _cell_volume [171.2823] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.1692 0.3308 0.5000 1 Ni Ni1 4 0.1235 0.6235 0.0000 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Sc2Ni2Sn
13.4083
13.6701
14.0551
14.5558
mp-3363
1
40195804512724.62
55974511047951.91
110851657649701.7
343160386551534.7
data_[Sc4Ni4Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [7.1466] _cell_length_b [7.1466] _cell_length_c [3.3536] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Sc2Ni2Sn] _chemical_formula_sum '[Sc4 Ni4 Sn2]' _cell_volume [171.2823] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.1692 0.3308 0.5000 1 Ni Ni1 4 0.1235 0.6235 0.0000 1 Sn Sn2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Sc2Ni2Sn
13.6042
13.748
14.0447
14.5355
mp-3368
0
427084989044290.3
409024333661176.3
358070135711055.2
299817080444565.4
data_[Li4Nb12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.6323] _cell_length_b [5.1019] _cell_length_c [15.5870] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0486] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiNb3O8] _chemical_formula_sum '[Li4 Nb12 O32]' _cell_volume [580.2760] _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 0.2610 0.2412 0.9206 1 Nb Nb1 4 0.0089 0.2306 0.6687 1 Nb Nb2 4 0.2487 0.7429 0.5744 1 Nb Nb3 4 0.4813 0.7389 0.8348 1 O O4 4 0.0398 0.5797 0.1011 1 O O5 4 0.0853 0.0676 0.7820 1 O O6 4 0.1483 0.6053 0.4607 1 O O7 4 0.2186 0.0829 0.1547 1 O O8 4 0.2640 0.5989 0.8453 1 O O9 4 0.3516 0.0654 0.5497 1 O O10 4 0.4166 0.5859 0.2170 1 O O11 4 0.4988 0.5605 0.5990 1 ]
2.94820377861977
Ricci_MP
LiNb3O8
14.6305
14.6117
14.554
14.4769
mp-3368
1
540611148094288.3
527863216599824.8
478683278275990.56
409112951770196.94
data_[Li4Nb12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.6323] _cell_length_b [5.1019] _cell_length_c [15.5870] _cell_angle_alpha [90.0000] _cell_angle_beta [107.0486] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiNb3O8] _chemical_formula_sum '[Li4 Nb12 O32]' _cell_volume [580.2760] _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 0.2610 0.2412 0.9206 1 Nb Nb1 4 0.0089 0.2306 0.6687 1 Nb Nb2 4 0.2487 0.7429 0.5744 1 Nb Nb3 4 0.4813 0.7389 0.8348 1 O O4 4 0.0398 0.5797 0.1011 1 O O5 4 0.0853 0.0676 0.7820 1 O O6 4 0.1483 0.6053 0.4607 1 O O7 4 0.2186 0.0829 0.1547 1 O O8 4 0.2640 0.5989 0.8453 1 O O9 4 0.3516 0.0654 0.5497 1 O O10 4 0.4166 0.5859 0.2170 1 O O11 4 0.4988 0.5605 0.5990 1 ]
2.94820377861977
Ricci_MP
LiNb3O8
14.7329
14.7225
14.68
14.6118
mp-3370
0
1417532936379630.0
1771373681062344.0
1773571499670428.8
1631432001320191.0
data_[Y16Sn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 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 [10.5146] _cell_length_b [10.5146] _cell_length_c [10.5146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Y2Sn2O7] _chemical_formula_sum '[Y16 Sn16 O56]' _cell_volume [1162.4759] _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 [ Y Y0 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 0.2137 1 O O3 8 0.0000 0.0000 0.5000 1 ]
2.75199609529724
Ricci_MP
Y2Sn2O7
15.1515
15.2483
15.2488
15.2126
mp-3370
1
172965883645863.53
451853525451109.3
798269902352054.5
1356037910938831.8
data_[Y16Sn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 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 [10.5146] _cell_length_b [10.5146] _cell_length_c [10.5146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Y2Sn2O7] _chemical_formula_sum '[Y16 Sn16 O56]' _cell_volume [1162.4759] _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 [ Y Y0 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 0.2137 1 O O3 8 0.0000 0.0000 0.5000 1 ]
2.75199609529724
Ricci_MP
Y2Sn2O7
14.238
14.655
14.9021
15.1323
mp-3372
0
275943147628107.4
229320779766910.38
188410069429767.6
145515618686586.78
data_[Rb8S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.9761] _cell_length_b [6.0783] _cell_length_c [10.6545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Rb2SO4] _chemical_formula_sum '[Rb8 S4 O16]' _cell_volume [516.5464] _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 0.0085 0.7500 0.2998 1 Rb Rb1 4 0.1739 0.2500 0.0884 1 S S2 4 0.2352 0.2500 0.4181 1 O O3 8 0.2000 0.5486 0.8529 1 O O4 4 0.0484 0.2500 0.4160 1 O O5 4 0.2018 0.7500 0.0511 1 ]
4.994295759512821
Ricci_MP
Rb2SO4
14.4408
14.3604
14.2751
14.1629
mp-3372
1
276693404559435.0
668076990938769.1
1110425414134750.4
1767691024542694.0
data_[Rb8S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.9761] _cell_length_b [6.0783] _cell_length_c [10.6545] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Rb2SO4] _chemical_formula_sum '[Rb8 S4 O16]' _cell_volume [516.5464] _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 0.0085 0.7500 0.2998 1 Rb Rb1 4 0.1739 0.2500 0.0884 1 S S2 4 0.2352 0.2500 0.4181 1 O O3 8 0.2000 0.5486 0.8529 1 O O4 4 0.0484 0.2500 0.4160 1 O O5 4 0.2018 0.7500 0.0511 1 ]
4.994295759512821
Ricci_MP
Rb2SO4
14.442
14.8248
15.0455
15.2474
mp-3374
0
542432878610214.4
502184845408567.7
445677939496544.06
386231284258512.2
data_[Nd16Au8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [12.0623] _cell_length_b [6.2121] _cell_length_c [12.0758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Nd4Au2O9] _chemical_formula_sum '[Nd16 Au8 O36]' _cell_volume [904.8660] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0114 0.2579 0.5894 1 Nd Nd1 8 0.1597 0.3037 0.2642 1 Au Au2 8 0.2289 0.0800 0.0109 1 O O3 8 0.0775 0.1112 0.0882 1 O O4 8 0.1149 0.4389 0.4461 1 O O5 8 0.1638 0.0591 0.8523 1 O O6 8 0.1970 0.3744 0.6585 1 O O7 4 0.0000 0.4761 0.7500 1 ]
1.99659447365171
Ricci_MP
Nd4Au2O9
14.7343
14.7009
14.649
14.5868
mp-3374
1
576883570430017.4
750112109485080.0
716569094794088.9
588700583028940.9
data_[Nd16Au8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [12.0623] _cell_length_b [6.2121] _cell_length_c [12.0758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Nd4Au2O9] _chemical_formula_sum '[Nd16 Au8 O36]' _cell_volume [904.8660] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0114 0.2579 0.5894 1 Nd Nd1 8 0.1597 0.3037 0.2642 1 Au Au2 8 0.2289 0.0800 0.0109 1 O O3 8 0.0775 0.1112 0.0882 1 O O4 8 0.1149 0.4389 0.4461 1 O O5 8 0.1638 0.0591 0.8523 1 O O6 8 0.1970 0.3744 0.6585 1 O O7 4 0.0000 0.4761 0.7500 1 ]
1.99659447365171
Ricci_MP
Nd4Au2O9
14.7611
14.8751
14.8553
14.7699
mp-3375
0
62337846783227.4
118713524948147.3
141372741949138.16
136958907746415.7
data_[Nd16Ge12Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [21.3043] _cell_length_b [5.7141] _cell_length_c [8.0434] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7039] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nd4Ge3Rh4] _chemical_formula_sum '[Nd16 Ge12 Rh16]' _cell_volume [921.8397] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0669 0.1458 0.6689 1 Nd Nd1 8 0.1703 0.3845 0.3990 1 Ge Ge2 8 0.1718 0.1197 0.0580 1 Ge Ge3 4 0.0000 0.3544 0.2500 1 Rh Rh4 8 0.0624 0.3655 0.0174 1 Rh Rh5 8 0.2213 0.1498 0.8141 1 ]
0.0
Ricci_MP
Nd4Ge3Rh4
13.7948
14.0745
14.1504
14.1366
mp-3375
1
66106673823196.07
117595792344809.64
136377116734120.48
130822322160110.88
data_[Nd16Ge12Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ge 2.0100 1.2500 0.7700 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [21.3043] _cell_length_b [5.7141] _cell_length_c [8.0434] _cell_angle_alpha [90.0000] _cell_angle_beta [109.7039] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nd4Ge3Rh4] _chemical_formula_sum '[Nd16 Ge12 Rh16]' _cell_volume [921.8397] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0669 0.1458 0.6689 1 Nd Nd1 8 0.1703 0.3845 0.3990 1 Ge Ge2 8 0.1718 0.1197 0.0580 1 Ge Ge3 4 0.0000 0.3544 0.2500 1 Rh Rh4 8 0.0624 0.3655 0.0174 1 Rh Rh5 8 0.2213 0.1498 0.8141 1 ]
0.0
Ricci_MP
Nd4Ge3Rh4
13.8202
14.0704
14.1347
14.1167
mp-3376
0
1071385760513312.4
1380161196223306.2
1383183244339275.8
1264896005983923.8
data_[Sr4Sn2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1178] _cell_length_b [4.1178] _cell_length_c [12.7015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr2SnO4] _chemical_formula_sum '[Sr4 Sn2 O8]' _cell_volume [215.3680] _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 [ Sr Sr0 4 0.0000 0.0000 0.3538 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.1640 1 O O3 4 0.0000 0.5000 0.0000 1 ]
2.58299979583471
Ricci_MP
Sr2SnO4
15.0299
15.1399
15.1409
15.1021
mp-3376
1
182965727606034.44
472001903958295.5
832064459432396.6
1413987681727472.8
data_[Sr4Sn2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1178] _cell_length_b [4.1178] _cell_length_c [12.7015] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr2SnO4] _chemical_formula_sum '[Sr4 Sn2 O8]' _cell_volume [215.3680] _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 [ Sr Sr0 4 0.0000 0.0000 0.3538 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.1640 1 O O3 4 0.0000 0.5000 0.0000 1 ]
2.58299979583471
Ricci_MP
Sr2SnO4
14.2624
14.6739
14.9202
15.1504
mp-3379
0
359550526633542.44
361650034391942.9
346698371257134.0
315675238978630.06
data_[K8Sb4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.4009] _cell_length_b [14.0628] _cell_length_c [6.6347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [K2SbF5] _chemical_formula_sum '[K8 Sb4 F20]' _cell_volume [597.2127] _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 0.2482 0.7500 1 K K1 4 0.0000 0.4278 0.2500 1 Sb Sb2 4 0.0000 0.0932 0.2500 1 F F3 16 0.2337 0.1198 0.0313 1 F F4 4 0.0000 0.2345 0.2500 1 ]
4.69389568739035
Ricci_MP
K2SbF5
14.5558
14.5583
14.54
14.4992
mp-3379
1
1085830530168807.6
1778399965149167.2
2089402958664939.2
2204629428069948.8
data_[K8Sb4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.4009] _cell_length_b [14.0628] _cell_length_c [6.6347] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [K2SbF5] _chemical_formula_sum '[K8 Sb4 F20]' _cell_volume [597.2127] _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 0.2482 0.7500 1 K K1 4 0.0000 0.4278 0.2500 1 Sb Sb2 4 0.0000 0.0932 0.2500 1 F F3 16 0.2337 0.1198 0.0313 1 F F4 4 0.0000 0.2345 0.2500 1 ]
4.69389568739035
Ricci_MP
K2SbF5
15.0358
15.25
15.32
15.3433
mp-3380
0
616081464176351.6
643202694956818.4
507771204132004.56
257489907490267.4
data_[La4Rh4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4_1] _cell_length_a [3.9913] _cell_length_b [3.9913] _cell_length_c [15.4194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [76] _chemical_formula_structural [LaRhC2] _chemical_formula_sum '[La4 Rh4 C8]' _cell_volume [245.6375] _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 [ La La0 4 0.1484 0.1490 0.8758 1 Rh Rh1 4 0.3409 0.3528 0.4695 1 C C2 4 0.1535 0.6538 0.0135 1 C C3 4 0.3343 0.3506 0.3350 1 ]
0.0
Ricci_MP
LaRhC2
14.7896
14.8083
14.7057
14.4108
mp-3380
1
249060107857632.0
337419740634624.06
331968189592150.2
206492860097398.25
data_[La4Rh4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Rh 2.2800 1.3500 0.7450 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4_1] _cell_length_a [3.9913] _cell_length_b [3.9913] _cell_length_c [15.4194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [76] _chemical_formula_structural [LaRhC2] _chemical_formula_sum '[La4 Rh4 C8]' _cell_volume [245.6375] _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 [ La La0 4 0.1484 0.1490 0.8758 1 Rh Rh1 4 0.3409 0.3528 0.4695 1 C C2 4 0.1535 0.6538 0.0135 1 C C3 4 0.3343 0.3506 0.3350 1 ]
0.0
Ricci_MP
LaRhC2
14.3963
14.5282
14.5211
14.3149
mp-3382
0
1243381577909117.0
1967861929285884.8
2458064256499832.5
2922424369520314.0
data_[Ca2Si2O6] 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 [P4/mbm] _cell_length_a [5.0930] _cell_length_b [5.0930] _cell_length_c [3.6242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [CaSiO3] _chemical_formula_sum '[Ca2 Si2 O6]' _cell_volume [94.0064] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.5000 1 Si Si1 2 0.0000 0.0000 0.0000 1 O O2 4 0.2330 0.2670 0.0000 1 O O3 2 0.0000 0.0000 0.5000 1 ]
3.53100359244132
Ricci_MP
CaSiO3
15.0946
15.294
15.3906
15.4657
mp-3382
1
199702580084363.4
505732863880797.0
884250608743040.1
1496252958990018.0
data_[Ca2Si2O6] 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 [P4/mbm] _cell_length_a [5.0930] _cell_length_b [5.0930] _cell_length_c [3.6242] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [CaSiO3] _chemical_formula_sum '[Ca2 Si2 O6]' _cell_volume [94.0064] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.5000 0.5000 1 Si Si1 2 0.0000 0.0000 0.0000 1 O O2 4 0.2330 0.2670 0.0000 1 O O3 2 0.0000 0.0000 0.5000 1 ]
3.53100359244132
Ricci_MP
CaSiO3
14.3004
14.7039
14.9466
15.175
mp-3384
0
680868933565802.5
621544859441042.6
533130618223341.94
441875137691431.1
data_[Er24Al40O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.0502] _cell_length_b [12.0502] _cell_length_c [12.0502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Er3Al5O12] _chemical_formula_sum '[Er24 Al40 O96]' _cell_volume [1749.7755] _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 [ Er Er0 24 0.0000 0.2500 0.1250 1 Al Al1 24 0.0000 0.2500 0.3750 1 Al Al2 16 0.0000 0.0000 0.0000 1 O O3 96 0.0298 0.0514 0.6494 1 ]
4.75800570776451
Ricci_MP
Er3Al5O12
14.8331
14.7935
14.7268
14.6453
mp-3384
1
425543638782898.56
881324169879526.9
1238489526768077.8
1470622025606609.5
data_[Er24Al40O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3d] _cell_length_a [12.0502] _cell_length_b [12.0502] _cell_length_c [12.0502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [230] _chemical_formula_structural [Er3Al5O12] _chemical_formula_sum '[Er24 Al40 O96]' _cell_volume [1749.7755] _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 [ Er Er0 24 0.0000 0.2500 0.1250 1 Al Al1 24 0.0000 0.2500 0.3750 1 Al Al2 16 0.0000 0.0000 0.0000 1 O O3 96 0.0298 0.0514 0.6494 1 ]
4.75800570776451
Ricci_MP
Er3Al5O12
14.6289
14.9451
15.0929
15.1675
mp-3385
0
16485885491158.908
46377105445468.46
98093144009828.16
222278442789255.6
data_[Sr2P4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2797] _cell_length_b [4.2797] _cell_length_c [9.8226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(PPd)2] _chemical_formula_sum '[Sr2 P4 Pd4]' _cell_volume [179.9075] _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 2 0.0000 0.0000 0.0000 1 P P1 4 0.0000 0.0000 0.3857 1 Pd Pd2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Sr(PPd)2
13.2171
13.6663
13.9916
14.3469
mp-3385
1
14584529133350.877
39578966312828.6
84096084486749.23
193773866736481.28
data_[Sr2P4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2797] _cell_length_b [4.2797] _cell_length_c [9.8226] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(PPd)2] _chemical_formula_sum '[Sr2 P4 Pd4]' _cell_volume [179.9075] _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 2 0.0000 0.0000 0.0000 1 P P1 4 0.0000 0.0000 0.3857 1 Pd Pd2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Sr(PPd)2
13.1639
13.5975
13.9248
14.2873
mp-3387
0
1548564690431181.2
2229183198530189.5
2661134238556144.0
3058106879389256.0
data_[Ca4Si4O12] 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 [I4/mcm] _cell_length_a [5.0786] _cell_length_b [5.0786] _cell_length_c [7.2853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [CaSiO3] _chemical_formula_sum '[Ca4 Si4 O12]' _cell_volume [187.9037] _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 0.5000 0.2500 1 Si Si1 4 0.0000 0.0000 0.0000 1 O O2 8 0.2220 0.2780 0.0000 1 O O3 4 0.0000 0.0000 0.2500 1 ]
3.6519990107748095
Ricci_MP
CaSiO3
15.1899
15.3481
15.4251
15.4855
mp-3387
1
212205353621812.6
540730696371593.0
938170234508540.4
1562768146312338.8
data_[Ca4Si4O12] 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 [I4/mcm] _cell_length_a [5.0786] _cell_length_b [5.0786] _cell_length_c [7.2853] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [CaSiO3] _chemical_formula_sum '[Ca4 Si4 O12]' _cell_volume [187.9037] _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 0.5000 0.2500 1 Si Si1 4 0.0000 0.0000 0.0000 1 O O2 8 0.2220 0.2780 0.0000 1 O O3 4 0.0000 0.0000 0.2500 1 ]
3.6519990107748095
Ricci_MP
CaSiO3
14.3268
14.733
14.9723
15.1939
mp-3388
0
151925071451300.12
151401618535642.56
157346705853155.66
319956385588266.0
data_[U2Si4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1587] _cell_length_b [4.1587] _cell_length_c [9.5725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [U(SiRu)2] _chemical_formula_sum '[U2 Si4 Ru4]' _cell_volume [165.5530] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3733 1 Ru Ru2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
U(SiRu)2
14.1816
14.1801
14.1969
14.5051
mp-3388
1
128562285794174.95
127913355967423.31
136665416177296.56
297749409833402.06
data_[U2Si4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1587] _cell_length_b [4.1587] _cell_length_c [9.5725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [U(SiRu)2] _chemical_formula_sum '[U2 Si4 Ru4]' _cell_volume [165.5530] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3733 1 Ru Ru2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
U(SiRu)2
14.1091
14.1069
14.1357
14.4739
mp-3392
0
71709674013088.69
72992945026550.17
58156568235483.17
32154212656036.105
data_[Ba4Tl8Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [11.0926] _cell_length_b [11.0926] _cell_length_c [5.2095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Ba(TlHg)2] _chemical_formula_sum '[Ba4 Tl8 Hg8]' _cell_volume [641.0135] _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 0.1479 0.8521 0.0000 1 Tl Tl1 8 0.0293 0.6408 0.5000 1 Hg Hg2 4 0.0954 0.0954 0.5000 1 Hg Hg3 4 0.1875 0.1875 0.0000 1 ]
0.0
Ricci_MP
Ba(TlHg)2
13.8556
13.8633
13.7646
13.5072
mp-3392
1
59978323663069.25
75915515690763.39
66868943390973.336
43107676913069.27
data_[Ba4Tl8Hg8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tl 1.6200 1.9000 1.3325 Hg 2.0000 1.5000 1.2450 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [11.0926] _cell_length_b [11.0926] _cell_length_c [5.2095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Ba(TlHg)2] _chemical_formula_sum '[Ba4 Tl8 Hg8]' _cell_volume [641.0135] _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 0.1479 0.8521 0.0000 1 Tl Tl1 8 0.0293 0.6408 0.5000 1 Hg Hg2 4 0.0954 0.0954 0.5000 1 Hg Hg3 4 0.1875 0.1875 0.0000 1 ]
0.0
Ricci_MP
Ba(TlHg)2
13.778
13.8803
13.8252
13.6346
mp-3395
0
1026385138513328.8
1311978394817657.0
1433465984758233.2
1485815757545157.8
data_[Sr2Se2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.4931] _cell_length_b [5.5951] _cell_length_c [6.7408] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1468] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SrSeO3] _chemical_formula_sum '[Sr2 Se2 O6]' _cell_volume [161.0287] _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 2 0.3460 0.7500 0.6956 1 Se Se1 2 0.0645 0.7500 0.1579 1 O O2 4 0.1732 0.5112 0.3296 1 O O3 2 0.3368 0.2500 0.8989 1 ]
3.70519726622111
Ricci_MP
SrSeO3
15.0113
15.1179
15.1564
15.172
mp-3395
1
1011562921484366.4
1295815253778339.0
1426854782867259.8
1520906992294155.2
data_[Sr2Se2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.4931] _cell_length_b [5.5951] _cell_length_c [6.7408] _cell_angle_alpha [90.0000] _cell_angle_beta [108.1468] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SrSeO3] _chemical_formula_sum '[Sr2 Se2 O6]' _cell_volume [161.0287] _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 2 0.3460 0.7500 0.6956 1 Se Se1 2 0.0645 0.7500 0.1579 1 O O2 4 0.1732 0.5112 0.3296 1 O O3 2 0.3368 0.2500 0.8989 1 ]
3.70519726622111
Ricci_MP
SrSeO3
15.005
15.1125
15.1544
15.1821
mp-3397
0
480728444751281.44
509106249638221.8
463624702978961.44
390277020091898.56
data_[Ba8Ti4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.2399] _cell_length_b [7.7746] _cell_length_c [12.0041] _cell_angle_alpha [90.0000] _cell_angle_beta [117.3825] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ba2TiO4] _chemical_formula_sum '[Ba8 Ti4 O16]' _cell_volume [517.0972] _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 0.0244 0.0030 0.3010 1 Ba Ba1 4 0.3052 0.6604 0.5732 1 Ti Ti2 4 0.3444 0.2201 0.5834 1 O O3 4 0.1430 0.1748 0.1370 1 O O4 4 0.2653 0.1806 0.9296 1 O O5 4 0.2754 0.5072 0.0635 1 O O6 4 0.3337 0.7444 0.3088 1 ]
4.14939589635175
Ricci_MP
Ba2TiO4
14.6819
14.7068
14.6662
14.5914
mp-3397
1
412370585102626.0
853539222445337.4
1059458782526532.6
1091305170128968.4
data_[Ba8Ti4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.2399] _cell_length_b [7.7746] _cell_length_c [12.0041] _cell_angle_alpha [90.0000] _cell_angle_beta [117.3825] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ba2TiO4] _chemical_formula_sum '[Ba8 Ti4 O16]' _cell_volume [517.0972] _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 0.0244 0.0030 0.3010 1 Ba Ba1 4 0.3052 0.6604 0.5732 1 Ti Ti2 4 0.3444 0.2201 0.5834 1 O O3 4 0.1430 0.1748 0.1370 1 O O4 4 0.2653 0.1806 0.9296 1 O O5 4 0.2754 0.5072 0.0635 1 O O6 4 0.3337 0.7444 0.3088 1 ]
4.14939589635175
Ricci_MP
Ba2TiO4
14.6153
14.9312
15.0251
15.0379
mp-3398
0
427875437241904.06
652486408457088.5
787883670541516.4
928202446701373.6
data_[Ho4Ni4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.9189] _cell_length_b [14.2735] _cell_length_c [3.7166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ho2Ni2Pb] _chemical_formula_sum '[Ho4 Ni4 Pb2]' _cell_volume [207.8919] _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 [ Ho Ho0 4 0.0000 0.3594 0.5000 1 Ni Ni1 4 0.0000 0.2008 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Ho2Ni2Pb
14.6313
14.8146
14.8965
14.9676
mp-3398
1
417956419154127.5
669056018583626.1
819309224862676.0
961900851988671.0
data_[Ho4Ni4Pb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ni 1.9100 1.3500 0.7400 Pb 2.3300 1.8000 1.1225 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [3.9189] _cell_length_b [14.2735] _cell_length_c [3.7166] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ho2Ni2Pb] _chemical_formula_sum '[Ho4 Ni4 Pb2]' _cell_volume [207.8919] _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 [ Ho Ho0 4 0.0000 0.3594 0.5000 1 Ni Ni1 4 0.0000 0.2008 0.0000 1 Pb Pb2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Ho2Ni2Pb
14.6211
14.8255
14.9134
14.9831
mp-3402
0
300642349701352.56
593809783758824.0
972895840825755.0
1569517330352212.0
data_[U2Te2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8641] _cell_length_b [3.8641] _cell_length_c [8.3391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [UTeN] _chemical_formula_sum '[U2 Te2 N2]' _cell_volume [124.5159] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.5000 0.1392 1 Te Te1 2 0.0000 0.5000 0.6557 1 N N2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
UTeN
14.4781
14.7736
14.9881
15.1958
mp-3402
1
290099392147361.25
577393719158126.9
952908462402479.6
1550186495264137.0
data_[U2Te2N2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Te 2.1000 1.4000 1.2933 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8641] _cell_length_b [3.8641] _cell_length_c [8.3391] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [UTeN] _chemical_formula_sum '[U2 Te2 N2]' _cell_volume [124.5159] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.5000 0.1392 1 Te Te1 2 0.0000 0.5000 0.6557 1 N N2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
UTeN
14.4625
14.7615
14.9791
15.1904
mp-3404
0
781990981290891.4
684476579928145.1
555372278046353.7
413012230414596.0
data_[Rb6S6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [10.3325] _cell_length_b [10.3325] _cell_length_c [6.6850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [150] _chemical_formula_structural [RbSO3] _chemical_formula_sum '[Rb6 S6 O18]' _cell_volume [618.0715] _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 [ Rb Rb0 3 0.0000 0.2950 0.5000 1 Rb Rb1 3 0.0000 0.6192 0.0000 1 S S2 2 0.0000 0.0000 0.1669 1 S S3 2 0.3333 0.6667 0.2653 1 S S4 2 0.3333 0.6667 0.5965 1 O O5 6 0.0354 0.8836 0.7759 1 O O6 6 0.1782 0.6206 0.6496 1 O O7 6 0.2104 0.5178 0.2073 1 ]
5.02640519246762
Ricci_MP
RbSO3
14.8932
14.8354
14.7446
14.616
mp-3404
1
721397007147943.5
1062796239307621.0
1191440081930745.8
1203745418768222.2
data_[Rb6S6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [10.3325] _cell_length_b [10.3325] _cell_length_c [6.6850] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [150] _chemical_formula_structural [RbSO3] _chemical_formula_sum '[Rb6 S6 O18]' _cell_volume [618.0715] _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 [ Rb Rb0 3 0.0000 0.2950 0.5000 1 Rb Rb1 3 0.0000 0.6192 0.0000 1 S S2 2 0.0000 0.0000 0.1669 1 S S3 2 0.3333 0.6667 0.2653 1 S S4 2 0.3333 0.6667 0.5965 1 O O5 6 0.0354 0.8836 0.7759 1 O O6 6 0.1782 0.6206 0.6496 1 O O7 6 0.2104 0.5178 0.2073 1 ]
5.02640519246762
Ricci_MP
RbSO3
14.8582
15.0265
15.0761
15.0805
mp-3405
0
192830278574567.7
149429678091473.66
124887646483633.58
109810750815795.8
data_[Na2Al22O34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.6519] _cell_length_b [5.6519] _cell_length_c [22.7823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NaAl11O17] _chemical_formula_sum '[Na2 Al22 O34]' _cell_volume [630.2499] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.7500 1 Al Al1 12 0.1675 0.3350 0.6069 1 Al Al2 4 0.3333 0.6667 0.0247 1 Al Al3 4 0.3333 0.6667 0.1755 1 Al Al4 2 0.0000 0.0000 0.0000 1 O O5 12 0.0067 0.5034 0.6462 1 O O6 12 0.1573 0.3147 0.0498 1 O O7 4 0.0000 0.0000 0.1414 1 O O8 4 0.3333 0.6667 0.5556 1 O O9 2 0.3333 0.6667 0.2500 1 ]
4.49099400363826
Ricci_MP
NaAl11O17
14.2852
14.1744
14.0965
14.0406
mp-3405
1
206706133068720.5
542337165572499.4
944154997357678.0
1541325012484673.2
data_[Na2Al22O34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.6519] _cell_length_b [5.6519] _cell_length_c [22.7823] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [NaAl11O17] _chemical_formula_sum '[Na2 Al22 O34]' _cell_volume [630.2499] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.7500 1 Al Al1 12 0.1675 0.3350 0.6069 1 Al Al2 4 0.3333 0.6667 0.0247 1 Al Al3 4 0.3333 0.6667 0.1755 1 Al Al4 2 0.0000 0.0000 0.0000 1 O O5 12 0.0067 0.5034 0.6462 1 O O6 12 0.1573 0.3147 0.0498 1 O O7 4 0.0000 0.0000 0.1414 1 O O8 4 0.3333 0.6667 0.5556 1 O O9 2 0.3333 0.6667 0.2500 1 ]
4.49099400363826
Ricci_MP
NaAl11O17
14.3154
14.7343
14.975
15.1879
mp-3408
0
486159731498795.1
930201458302051.6
1137276966817007.0
1305276555514426.8
data_[Ce6Al6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.3722] _cell_length_b [5.3722] _cell_length_c [13.1290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [CeAlO3] _chemical_formula_sum '[Ce6 Al6 O18]' _cell_volume [328.1494] _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 [ Ce Ce0 6 0.0000 0.0000 0.2500 1 Al Al1 6 0.0000 0.0000 0.0000 1 O O2 18 0.0000 0.4560 0.7500 1 ]
0.0
Ricci_MP
CeAlO3
14.6868
14.9686
15.0559
15.1157
mp-3408
1
476340321621182.8
920253689000280.4
1127813169122657.8
1297613022597053.0
data_[Ce6Al6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.3722] _cell_length_b [5.3722] _cell_length_c [13.1290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [CeAlO3] _chemical_formula_sum '[Ce6 Al6 O18]' _cell_volume [328.1494] _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 [ Ce Ce0 6 0.0000 0.0000 0.2500 1 Al Al1 6 0.0000 0.0000 0.0000 1 O O2 18 0.0000 0.4560 0.7500 1 ]
0.0
Ricci_MP
CeAlO3
14.6779
14.9639
15.0522
15.1131
mp-3411
0
2174510099263235.2
2657930905764352.5
2206579310866215.2
1704733837059022.2
data_[Tl2Mo6Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.2361] _cell_length_b [9.2361] _cell_length_c [4.5287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Tl(MoSe)3] _chemical_formula_sum '[Tl2 Mo6 Se6]' _cell_volume [334.5667] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.3333 0.6667 0.7500 1 Mo Mo1 6 0.0316 0.1804 0.7500 1 Se Se2 6 0.0641 0.3574 0.2500 1 ]
0.18880618691261
Ricci_MP
Tl(MoSe)3
15.3374
15.4245
15.3437
15.2317
mp-3411
1
1349476867807144.5
2039745533283146.8
978041272170166.6
532698512965408.5
data_[Tl2Mo6Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Mo 2.1600 1.4500 0.7750 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.2361] _cell_length_b [9.2361] _cell_length_c [4.5287] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Tl(MoSe)3] _chemical_formula_sum '[Tl2 Mo6 Se6]' _cell_volume [334.5667] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 2 0.3333 0.6667 0.7500 1 Mo Mo1 6 0.0316 0.1804 0.7500 1 Se Se2 6 0.0641 0.3574 0.2500 1 ]
0.18880618691261
Ricci_MP
Tl(MoSe)3
15.1302
15.3096
14.9904
14.7265
mp-3414
0
481929080683916.8
382506914756613.94
310527182049224.06
236914174570453.72
data_[Ag8Sb8F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [9.9945] _cell_length_b [9.9945] _cell_length_c [9.9945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [206] _chemical_formula_structural [AgSbF6] _chemical_formula_sum '[Ag8 Sb8 F48]' _cell_volume [998.3551] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 8 0.2500 0.2500 0.2500 1 Sb Sb1 8 0.0000 0.0000 0.0000 1 F F2 48 0.0624 0.8844 0.8590 1 ]
1.7672025077119102
Ricci_MP
AgSbF6
14.683
14.5826
14.4921
14.3746
mp-3414
1
290618095709709.9
679132382110980.1
1093276057684588.4
1682486449408472.0
data_[Ag8Sb8F48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [9.9945] _cell_length_b [9.9945] _cell_length_c [9.9945] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [206] _chemical_formula_structural [AgSbF6] _chemical_formula_sum '[Ag8 Sb8 F48]' _cell_volume [998.3551] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 8 0.2500 0.2500 0.2500 1 Sb Sb1 8 0.0000 0.0000 0.0000 1 F F2 48 0.0624 0.8844 0.8590 1 ]
1.7672025077119102
Ricci_MP
AgSbF6
14.4633
14.832
15.0387
15.226
mp-3415
0
320574776151535.3
840057914147806.0
1527088640222741.8
2791550409538915.5
data_[Yb2Si4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2223] _cell_length_b [4.2223] _cell_length_c [9.4318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Yb(SiRu)2] _chemical_formula_sum '[Yb2 Si4 Ru4]' _cell_volume [168.1469] _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 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3656 1 Ru Ru2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Yb(SiRu)2
14.5059
14.9243
15.1839
15.4458
mp-3415
1
283918299934441.06
794529278990795.5
1503048097227663.0
2834495146971598.0
data_[Yb2Si4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2223] _cell_length_b [4.2223] _cell_length_c [9.4318] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Yb(SiRu)2] _chemical_formula_sum '[Yb2 Si4 Ru4]' _cell_volume [168.1469] _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 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3656 1 Ru Ru2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Yb(SiRu)2
14.4532
14.9001
15.177
15.4525
mp-3416
0
95295359446593.3
75379633068955.17
69078047921512.695
73343749587201.48
data_[Na6Al2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4728] _cell_length_b [5.6811] _cell_length_c [9.5817] _cell_angle_alpha [90.0000] _cell_angle_beta [124.6237] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na3AlF6] _chemical_formula_sum '[Na6 Al2 F12]' _cell_volume [245.1503] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2694 0.0536 0.7540 1 Na Na1 2 0.5000 0.0000 0.5000 1 Al Al2 2 0.0000 0.0000 0.0000 1 F F3 4 0.1101 0.0494 0.2183 1 F F4 4 0.2306 0.7323 0.0670 1 F F5 4 0.3201 0.1743 0.0474 1 ]
6.71469468698553
Ricci_MP
Na3AlF6
13.9791
13.8773
13.8393
13.8654
mp-3416
1
276175674600129.4
654952891834680.6
1079196216768018.6
1719117677699462.2
data_[Na6Al2F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.4728] _cell_length_b [5.6811] _cell_length_c [9.5817] _cell_angle_alpha [90.0000] _cell_angle_beta [124.6237] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na3AlF6] _chemical_formula_sum '[Na6 Al2 F12]' _cell_volume [245.1503] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.2694 0.0536 0.7540 1 Na Na1 2 0.5000 0.0000 0.5000 1 Al Al2 2 0.0000 0.0000 0.0000 1 F F3 4 0.1101 0.0494 0.2183 1 F F4 4 0.2306 0.7323 0.0670 1 F F5 4 0.3201 0.1743 0.0474 1 ]
6.71469468698553
Ricci_MP
Na3AlF6
14.4412
14.8162
15.0331
15.2353
mp-3417
0
710200713712995.4
820737916446503.6
805357448856666.4
722507930656914.9
data_[Ca4B8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [11.6453] _cell_length_b [4.3316] _cell_length_c [6.3540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Ca(BO2)2] _chemical_formula_sum '[Ca4 B8 O16]' _cell_volume [320.5100] _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 0.2805 0.2500 1 B B1 8 0.1923 0.1736 0.6246 1 O O2 8 0.0860 0.2731 0.5872 1 O O3 8 0.2082 0.1482 0.1489 1 ]
5.19250347954906
Ricci_MP
Ca(BO2)2
14.8514
14.9142
14.906
14.8588
mp-3417
1
273008913833688.16
636388622513874.4
1015611500152100.4
1528345498187052.0
data_[Ca4B8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [11.6453] _cell_length_b [4.3316] _cell_length_c [6.3540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Ca(BO2)2] _chemical_formula_sum '[Ca4 B8 O16]' _cell_volume [320.5100] _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 0.2805 0.2500 1 B B1 8 0.1923 0.1736 0.6246 1 O O2 8 0.0860 0.2731 0.5872 1 O O3 8 0.2082 0.1482 0.1489 1 ]
5.19250347954906
Ricci_MP
Ca(BO2)2
14.4362
14.8037
15.0067
15.1842
mp-3419
0
432386259845905.25
360117586304851.2
293329223473887.94
221608320117231.2
data_[Rb4Au4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.4067] _cell_length_b [6.4067] _cell_length_c [11.9971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [RbAuF4] _chemical_formula_sum '[Rb4 Au4 F16]' _cell_volume [492.4289] _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 0.0000 0.2500 1 Au Au1 4 0.0000 0.5000 0.0000 1 F F2 16 0.1546 0.3454 0.6151 1 ]
2.5012976157950604
Ricci_MP
RbAuF4
14.6359
14.5564
14.4674
14.3456
mp-3419
1
499089825258946.3
389515423665650.9
295855090753808.25
211407743308157.2
data_[Rb4Au4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Au 2.5400 1.3500 1.0700 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.4067] _cell_length_b [6.4067] _cell_length_c [11.9971] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [RbAuF4] _chemical_formula_sum '[Rb4 Au4 F16]' _cell_volume [492.4289] _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 0.0000 0.2500 1 Au Au1 4 0.0000 0.5000 0.0000 1 F F2 16 0.1546 0.3454 0.6151 1 ]
2.5012976157950604
Ricci_MP
RbAuF4
14.6982
14.5905
14.4711
14.3251
mp-3421
0
34282367579476.184
14116955028933.432
99581015583343.4
463285309595436.0
data_[Cu4C4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.9813] _cell_length_b [6.6403] _cell_length_c [9.4476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CuCN2] _chemical_formula_sum '[Cu4 C4 N8]' _cell_volume [187.0302] _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 [ Cu Cu0 4 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.4014 0.2500 1 N N2 8 0.0000 0.3922 0.1193 1 ]
0.0
Ricci_MP
CuCN2
13.5351
13.1497
13.9982
14.6658
mp-3421
1
37456057256506.4
29484387493804.92
71137028184580.62
387482933119410.7
data_[Cu4C4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [2.9813] _cell_length_b [6.6403] _cell_length_c [9.4476] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CuCN2] _chemical_formula_sum '[Cu4 C4 N8]' _cell_volume [187.0302] _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 [ Cu Cu0 4 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.4014 0.2500 1 N N2 8 0.0000 0.3922 0.1193 1 ]
0.0
Ricci_MP
CuCN2
13.5735
13.4696
13.8521
14.5883
mp-3427
0
511765412699309.8
805191193965121.4
926726180061164.0
941573565117793.4
data_[Li4Al4O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [5.2301] _cell_length_b [5.2301] _cell_length_c [6.3267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [92] _chemical_formula_structural [LiAlO2] _chemical_formula_sum '[Li4 Al4 O8]' _cell_volume [173.0635] _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 0.1861 0.1861 0.5000 1 Al Al1 4 0.1767 0.1767 0.0000 1 O O2 8 0.1619 0.7909 0.4774 1 ]
4.58989377827743
Ricci_MP
LiAlO2
14.7091
14.9059
14.967
14.9739
mp-3427
1
243985910221747.4
598760954412881.6
1004221733103843.6
1613192628335124.0
data_[Li4Al4O8] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [5.2301] _cell_length_b [5.2301] _cell_length_c [6.3267] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [92] _chemical_formula_structural [LiAlO2] _chemical_formula_sum '[Li4 Al4 O8]' _cell_volume [173.0635] _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 0.1861 0.1861 0.5000 1 Al Al1 4 0.1767 0.1767 0.0000 1 O O2 8 0.1619 0.7909 0.4774 1 ]
4.58989377827743
Ricci_MP
LiAlO2
14.3874
14.7773
15.0018
15.2077
mp-3428
0
39130057179239.69
156160659007217.6
452910917657648.56
1304711211034132.8
data_[Sm1B1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3600] _cell_length_b [4.3600] _cell_length_c [4.3600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SmBPd3] _chemical_formula_sum '[Sm1 B1 Pd3]' _cell_volume [82.8796] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.0000 1 B B1 1 0.5000 0.5000 0.5000 1 Pd Pd2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
SmBPd3
13.5925
14.1936
14.656
15.1155
mp-3428
1
42735036602342.33
158952431442334.53
452718125709603.75
1291733122305439.5
data_[Sm1B1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3600] _cell_length_b [4.3600] _cell_length_c [4.3600] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SmBPd3] _chemical_formula_sum '[Sm1 B1 Pd3]' _cell_volume [82.8796] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.0000 1 B B1 1 0.5000 0.5000 0.5000 1 Pd Pd2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
SmBPd3
13.6308
14.2013
14.6558
15.1112
mp-3432
0
1733882179822208.8
2819790182193989.0
3192467946669323.5
2046023902073814.8
data_[Sc4Ni4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1107] _cell_length_b [6.1107] _cell_length_c [6.1107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScNiSb] _chemical_formula_sum '[Sc4 Ni4 Sb4]' _cell_volume [228.1827] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.2500 0.2500 0.7500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
0.26950154574944
Ricci_MP
ScNiSb
15.239
15.4502
15.5041
15.3109
mp-3432
1
1770950488363826.2
2731296601486287.5
2547732330254459.5
844185569482325.6
data_[Sc4Ni4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.1107] _cell_length_b [6.1107] _cell_length_c [6.1107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScNiSb] _chemical_formula_sum '[Sc4 Ni4 Sb4]' _cell_volume [228.1827] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Ni Ni1 4 0.2500 0.2500 0.7500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
0.26950154574944
Ricci_MP
ScNiSb
15.2482
15.4364
15.4062
14.9264
mp-3435
0
2103789777584243.2
2521567318127254.5
1976914298088704.8
565743108413921.0
data_[Nd12Cu12Sb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [9.7713] _cell_length_b [9.7713] _cell_length_c [9.7713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Nd3Cu3Sb4] _chemical_formula_sum '[Nd12 Cu12 Sb16]' _cell_volume [932.9483] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 12 0.0000 0.2500 0.3750 1 Cu Cu1 12 0.0000 0.2500 0.8750 1 Sb Sb2 16 0.0803 0.0803 0.0803 1 ]
0.2083031525625794
Ricci_MP
Nd3Cu3Sb4
15.323
15.4017
15.296
14.7526
mp-3435
1
268323062390066.0
661465101953585.6
1066211024863194.0
1187381111023416.8
data_[Nd12Cu12Sb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [9.7713] _cell_length_b [9.7713] _cell_length_c [9.7713] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Nd3Cu3Sb4] _chemical_formula_sum '[Nd12 Cu12 Sb16]' _cell_volume [932.9483] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 12 0.0000 0.2500 0.3750 1 Cu Cu1 12 0.0000 0.2500 0.8750 1 Sb Sb2 16 0.0803 0.0803 0.0803 1 ]
0.2083031525625794
Ricci_MP
Nd3Cu3Sb4
14.4287
14.8205
15.0278
15.0746
mp-3437
0
875971707075350.5
2242957474115668.8
3622172133944697.5
5132203272297027.0
data_[Ce2Co4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9342] _cell_length_b [3.9342] _cell_length_c [9.8165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(CoSi)2] _chemical_formula_sum '[Ce2 Co4 Si4]' _cell_volume [151.9414] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.0000 0.5000 0.2500 1 Si Si2 4 0.0000 0.0000 0.3697 1 ]
0.0
Ricci_MP
Ce(CoSi)2
14.9425
15.3508
15.559
15.7103
mp-3437
1
856563687892609.4
2206882622805914.5
3588316073227490.5
5117328791252573.0
data_[Ce2Co4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9342] _cell_length_b [3.9342] _cell_length_c [9.8165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(CoSi)2] _chemical_formula_sum '[Ce2 Co4 Si4]' _cell_volume [151.9414] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Co Co1 4 0.0000 0.5000 0.2500 1 Si Si2 4 0.0000 0.0000 0.3697 1 ]
0.0
Ricci_MP
Ce(CoSi)2
14.9328
15.3438
15.5549
15.709
mp-3439
0
898353101094023.9
1593471181884713.0
2095974284238936.0
2389422253196519.0
data_[Sb2P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.8734] _cell_length_b [6.8849] _cell_length_c [5.2882] _cell_angle_alpha [90.0000] _cell_angle_beta [96.6144] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SbPO4] _chemical_formula_sum '[Sb2 P2 O8]' _cell_volume [176.2545] _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 [ Sb Sb0 2 0.1913 0.7500 0.1917 1 P P1 2 0.2755 0.2500 0.3880 1 O O2 4 0.1755 0.0709 0.2304 1 O O3 2 0.1745 0.2500 0.6604 1 O O4 2 0.4017 0.7500 0.5548 1 ]
4.00739328967834
Ricci_MP
SbPO4
14.9534
15.2023
15.3214
15.3783
mp-3439
1
757340960308022.6
1238200103552110.5
1597398540519305.8
1908409350400916.8
data_[Sb2P2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.8734] _cell_length_b [6.8849] _cell_length_c [5.2882] _cell_angle_alpha [90.0000] _cell_angle_beta [96.6144] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SbPO4] _chemical_formula_sum '[Sb2 P2 O8]' _cell_volume [176.2545] _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 [ Sb Sb0 2 0.1913 0.7500 0.1917 1 P P1 2 0.2755 0.2500 0.3880 1 O O2 4 0.1755 0.0709 0.2304 1 O O3 2 0.1745 0.2500 0.6604 1 O O4 2 0.4017 0.7500 0.5548 1 ]
4.00739328967834
Ricci_MP
SbPO4
14.8793
15.0928
15.2034
15.2807
mp-3440
0
153283162356928.97
112658046572444.0
59608070343551.01
177348392204895.4
data_[Li8Lu12Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Lu 1.2700 1.7500 1.0010 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1324] _cell_length_b [11.1694] _cell_length_c [13.8879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Li2(LuGe)3] _chemical_formula_sum '[Li8 Lu12 Ge12]' _cell_volume [641.0167] _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 0.0000 0.2782 0.5785 1 Lu Lu1 8 0.0000 0.4304 0.1188 1 Lu Lu2 4 0.0000 0.1388 0.2500 1 Ge Ge3 8 0.0000 0.0995 0.0452 1 Ge Ge4 4 0.0000 0.1678 0.7500 1 ]
0.0
Ricci_MP
Li2(LuGe)3
14.1855
14.0518
13.7753
14.2488
mp-3440
1
151116935599533.2
95420739846192.14
38944024931767.41
160133811978585.44
data_[Li8Lu12Ge12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Lu 1.2700 1.7500 1.0010 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1324] _cell_length_b [11.1694] _cell_length_c [13.8879] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Li2(LuGe)3] _chemical_formula_sum '[Li8 Lu12 Ge12]' _cell_volume [641.0167] _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 0.0000 0.2782 0.5785 1 Lu Lu1 8 0.0000 0.4304 0.1188 1 Lu Lu2 4 0.0000 0.1388 0.2500 1 Ge Ge3 8 0.0000 0.0995 0.0452 1 Ge Ge4 4 0.0000 0.1678 0.7500 1 ]
0.0
Ricci_MP
Li2(LuGe)3
14.1793
13.9796
13.5904
14.2045
mp-3442
0
1539456009768724.0
2054913259324937.5
2392053845395072.5
2664456712980080.5
data_[Ca4Ti4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.4172] _cell_length_b [5.4172] _cell_length_c [7.8403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [CaTiO3] _chemical_formula_sum '[Ca4 Ti4 O12]' _cell_volume [230.0789] _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 0.5000 0.2500 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 O O2 8 0.1911 0.3089 0.0000 1 O O3 4 0.0000 0.0000 0.2500 1 ]
2.2434969651054204
Ricci_MP
CaTiO3
15.1874
15.3128
15.3788
15.4256
mp-3442
1
2399791461041426.5
3266851753127938.5
3887759156081417.0
4517329684990440.0
data_[Ca4Ti4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [5.4172] _cell_length_b [5.4172] _cell_length_c [7.8403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [CaTiO3] _chemical_formula_sum '[Ca4 Ti4 O12]' _cell_volume [230.0789] _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 0.5000 0.2500 1 Ti Ti1 4 0.0000 0.0000 0.0000 1 O O2 8 0.1911 0.3089 0.0000 1 O O3 4 0.0000 0.0000 0.2500 1 ]
2.2434969651054204
Ricci_MP
CaTiO3
15.3802
15.5141
15.5897
15.6549
mp-3443
0
2442609377590287.5
2309164232109174.5
2163722834084922.5
2000252993610656.8
data_[Cd8Ga16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.7487] _cell_length_b [8.7487] _cell_length_c [8.7487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Cd(GaO2)2] _chemical_formula_sum '[Cd8 Ga16 O32]' _cell_volume [669.6330] _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 [ Cd Cd0 8 0.0000 0.0000 0.0000 1 Ga Ga1 16 0.1250 0.1250 0.6250 1 O O2 32 0.1069 0.1069 0.3931 1 ]
1.5783963207993
Ricci_MP
Cd(GaO2)2
15.3879
15.3635
15.3352
15.3011
mp-3443
1
105290048758355.06
282719857389480.56
527517980036688.2
989898457238715.0
data_[Cd8Ga16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.7487] _cell_length_b [8.7487] _cell_length_c [8.7487] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Cd(GaO2)2] _chemical_formula_sum '[Cd8 Ga16 O32]' _cell_volume [669.6330] _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 [ Cd Cd0 8 0.0000 0.0000 0.0000 1 Ga Ga1 16 0.1250 0.1250 0.6250 1 O O2 32 0.1069 0.1069 0.3931 1 ]
1.5783963207993
Ricci_MP
Cd(GaO2)2
14.0224
14.4514
14.7222
14.9956
mp-3444
0
627102854623626.4
1071543899712754.4
1302670562721191.8
1394006694907900.0
data_[Er2Ta2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.1229] _cell_length_b [5.4902] _cell_length_c [5.3098] _cell_angle_alpha [90.0000] _cell_angle_beta [96.3702] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [ErTaO4] _chemical_formula_sum '[Er2 Ta2 O8]' _cell_volume [148.4198] _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 [ Er Er0 2 0.0000 0.2321 0.7500 1 Ta Ta1 2 0.5000 0.3051 0.2500 1 O O2 4 0.2482 0.0840 0.0977 1 O O3 4 0.2672 0.4347 0.4965 1 ]
4.0218017174322105
Ricci_MP
ErTaO4
14.7973
15.03
15.1148
15.1443
mp-3444
1
891019804300037.4
1208942294882263.8
1306572686410255.0
1264064822731602.0
data_[Er2Ta2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.1229] _cell_length_b [5.4902] _cell_length_c [5.3098] _cell_angle_alpha [90.0000] _cell_angle_beta [96.3702] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [ErTaO4] _chemical_formula_sum '[Er2 Ta2 O8]' _cell_volume [148.4198] _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 [ Er Er0 2 0.0000 0.2321 0.7500 1 Ta Ta1 2 0.5000 0.3051 0.2500 1 O O2 4 0.2482 0.0840 0.0977 1 O O3 4 0.2672 0.4347 0.4965 1 ]
4.0218017174322105
Ricci_MP
ErTaO4
14.9499
15.0824
15.1161
15.1018
mp-3446
0
625706216525450.9
879752651884268.9
933290645371203.0
890031162368884.0
data_[Sr4Tm8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.0719] _cell_length_b [3.3730] _cell_length_c [11.8507] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrTm2O4] _chemical_formula_sum '[Sr4 Tm8 O16]' _cell_volume [402.6022] _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 0.2462 0.2500 0.6497 1 Tm Tm1 4 0.0740 0.2500 0.8878 1 Tm Tm2 4 0.0782 0.2500 0.3906 1 O O3 4 0.0176 0.7500 0.2836 1 O O4 4 0.0751 0.2500 0.0762 1 O O5 4 0.1221 0.7500 0.5205 1 O O6 4 0.2098 0.7500 0.8301 1 ]
3.81269583816004
Ricci_MP
SrTm2O4
14.7964
14.9444
14.97
14.9494
mp-3446
1
471024113075116.8
942589773755817.2
1390178563223283.8
1982018175019748.0
data_[Sr4Tm8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Tm 1.2500 1.7500 1.0950 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.0719] _cell_length_b [3.3730] _cell_length_c [11.8507] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrTm2O4] _chemical_formula_sum '[Sr4 Tm8 O16]' _cell_volume [402.6022] _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 0.2462 0.2500 0.6497 1 Tm Tm1 4 0.0740 0.2500 0.8878 1 Tm Tm2 4 0.0782 0.2500 0.3906 1 O O3 4 0.0176 0.7500 0.2836 1 O O4 4 0.0751 0.2500 0.0762 1 O O5 4 0.1221 0.7500 0.5205 1 O O6 4 0.2098 0.7500 0.8301 1 ]
3.81269583816004
Ricci_MP
SrTm2O4
14.673
14.9743
15.1431
15.2971
mp-3447
0
225042686377888.97
722050548776623.6
1334345400817025.8
2119449898771288.8
data_[Th2Cr4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1744] _cell_length_b [4.1744] _cell_length_c [10.6426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Th(CrGe)2] _chemical_formula_sum '[Th2 Cr4 Ge4]' _cell_volume [185.4521] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3764 1 ]
0.0
Ricci_MP
Th(CrGe)2
14.3523
14.8586
15.1253
15.3262
mp-3447
1
219488073623921.25
699391655889009.4
1298122682186141.0
2075733455178008.0
data_[Th2Cr4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Cr 1.6600 1.4000 0.9400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1744] _cell_length_b [4.1744] _cell_length_c [10.6426] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Th(CrGe)2] _chemical_formula_sum '[Th2 Cr4 Ge4]' _cell_volume [185.4521] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3764 1 ]
0.0
Ricci_MP
Th(CrGe)2
14.3414
14.8447
15.1133
15.3172
mp-3448
0
1207821409295763.5
1405870095342458.0
1510967224795785.2
1575934985173809.2
data_[K1Mg1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0534] _cell_length_b [4.0534] _cell_length_c [4.0534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KMgF3] _chemical_formula_sum '[K1 Mg1 F3]' _cell_volume [66.5998] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 F F2 3 0.0000 0.0000 0.5000 1 ]
6.95370587711984
Ricci_MP
KMgF3
15.082
15.1479
15.1793
15.1975
mp-3448
1
259596106090932.28
632707786980898.4
1052419850227557.2
1681062029160249.2
data_[K1Mg1F3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Mg 1.3100 1.5000 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.0534] _cell_length_b [4.0534] _cell_length_c [4.0534] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KMgF3] _chemical_formula_sum '[K1 Mg1 F3]' _cell_volume [66.5998] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 1 0.5000 0.5000 0.5000 1 Mg Mg1 1 0.0000 0.0000 0.0000 1 F F2 3 0.0000 0.0000 0.5000 1 ]
6.95370587711984
Ricci_MP
KMgF3
14.4143
14.8012
15.0222
15.2256