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c-bone
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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-3451
0
125069920273651.88
68152515521764.68
72502252074252.94
134716717755139.06
data_[Ba4V4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [6.8331] _cell_length_b [11.6576] _cell_length_c [5.6561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [BaVS3] _chemical_formula_sum '[Ba4 V4 S12]' _cell_volume [450.5476] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.3365 0.2513 1 V V1 4 0.0000 0.0245 0.5139 1 S S2 8 0.2398 0.0799 0.2422 1 S S3 4 0.0000 0.1709 0.7592 1 ]
0.0
Ricci_MP
BaVS3
14.0972
13.8335
13.8604
14.1294
mp-3451
1
121275985639311.6
67869921428873.48
74293681500032.23
135356691668382.8
data_[Ba4V4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [6.8331] _cell_length_b [11.6576] _cell_length_c [5.6561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [BaVS3] _chemical_formula_sum '[Ba4 V4 S12]' _cell_volume [450.5476] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.3365 0.2513 1 V V1 4 0.0000 0.0245 0.5139 1 S S2 8 0.2398 0.0799 0.2422 1 S S3 4 0.0000 0.1709 0.7592 1 ]
0.0
Ricci_MP
BaVS3
14.0838
13.8317
13.871
14.1315
mp-3457
0
239225070731104.38
212509747736681.2
192630975388396.16
172195618623130.25
data_[Er4P20O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.7950] _cell_length_b [12.7652] _cell_length_c [9.1526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ErP5O14] _chemical_formula_sum '[Er4 P20 O56]' _cell_volume [1027.5619] _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 0.0212 0.2500 0.5548 1 P P1 8 0.0093 0.5812 0.7950 1 P P2 8 0.2426 0.5711 0.2725 1 P P3 4 0.0738 0.7500 0.0031 1 O O4 8 0.0091 0.6343 0.6517 1 O O5 8 0.0238 0.1531 0.0691 1 O O6 8 0.1147 0.5063 0.1811 1 O O7 8 0.1580 0.1217 0.6612 1 O O8 8 0.1634 0.5265 0.8430 1 O O9 8 0.1704 0.6302 0.3941 1 O O10 4 0.0387 0.7500 0.1612 1 O O11 4 0.2311 0.7500 0.9405 1 ]
5.444195174562131
Ricci_MP
ErP5O14
14.3788
14.3274
14.2847
14.236
mp-3457
1
295980046017664.3
691622745426101.0
1114616149675193.6
1682179379048698.8
data_[Er4P20O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.7950] _cell_length_b [12.7652] _cell_length_c [9.1526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ErP5O14] _chemical_formula_sum '[Er4 P20 O56]' _cell_volume [1027.5619] _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 0.0212 0.2500 0.5548 1 P P1 8 0.0093 0.5812 0.7950 1 P P2 8 0.2426 0.5711 0.2725 1 P P3 4 0.0738 0.7500 0.0031 1 O O4 8 0.0091 0.6343 0.6517 1 O O5 8 0.0238 0.1531 0.0691 1 O O6 8 0.1147 0.5063 0.1811 1 O O7 8 0.1580 0.1217 0.6612 1 O O8 8 0.1634 0.5265 0.8430 1 O O9 8 0.1704 0.6302 0.3941 1 O O10 4 0.0387 0.7500 0.1612 1 O O11 4 0.2311 0.7500 0.9405 1 ]
5.444195174562131
Ricci_MP
ErP5O14
14.4713
14.8399
15.0471
15.2259
mp-3462
0
1077557065099818.8
925014460579733.6
663668942991142.0
389521507505958.2
data_[Tm4Sn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6843] _cell_length_b [6.6843] _cell_length_c [6.6843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmSnAu] _chemical_formula_sum '[Tm4 Sn4 Au4]' _cell_volume [298.6488] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.5000 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.2500 0.2500 0.7500 1 ]
0.0
Ricci_MP
TmSnAu
15.0324
14.9661
14.822
14.5905
mp-3462
1
979056811601162.4
798032907263491.4
560342073716362.8
361059174240537.06
data_[Tm4Sn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6843] _cell_length_b [6.6843] _cell_length_c [6.6843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [TmSnAu] _chemical_formula_sum '[Tm4 Sn4 Au4]' _cell_volume [298.6488] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 4 0.0000 0.0000 0.5000 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.2500 0.2500 0.7500 1 ]
0.0
Ricci_MP
TmSnAu
14.9908
14.902
14.7485
14.5576
mp-3463
0
186569984653890.6
410509713519023.1
683523520487107.5
1129217099489598.8
data_[Ca4Ti8O16] 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 [Cmcm] _cell_length_a [3.0777] _cell_length_b [9.8244] _cell_length_c [10.1478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaTi2O4] _chemical_formula_sum '[Ca4 Ti8 O16]' _cell_volume [306.8289] _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 0.3798 0.2500 1 Ti Ti1 8 0.0000 0.1241 0.0646 1 O O2 8 0.0000 0.2330 0.6065 1 O O3 4 0.0000 0.0617 0.2500 1 O O4 4 0.0000 0.5000 0.0000 1 ]
0.0
Ricci_MP
CaTi2O4
14.2708
14.6133
14.8348
15.0528
mp-3463
1
281195339679749.6
469645793414220.5
709602417079771.2
1118900107172397.0
data_[Ca4Ti8O16] 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 [Cmcm] _cell_length_a [3.0777] _cell_length_b [9.8244] _cell_length_c [10.1478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaTi2O4] _chemical_formula_sum '[Ca4 Ti8 O16]' _cell_volume [306.8289] _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 0.3798 0.2500 1 Ti Ti1 8 0.0000 0.1241 0.0646 1 O O2 8 0.0000 0.2330 0.6065 1 O O3 4 0.0000 0.0617 0.2500 1 O O4 4 0.0000 0.5000 0.0000 1 ]
0.0
Ricci_MP
CaTi2O4
14.449
14.6718
14.851
15.0488
mp-3464
0
210828225233764.1
975130609006968.6
1941808054753372.0
3018719869039638.5
data_[Fe4Si4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9126] _cell_length_b [5.9126] _cell_length_c [5.9126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [FeSiRu2] _chemical_formula_sum '[Fe4 Si4 Ru8]' _cell_volume [206.6924] _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 [ Fe Fe0 4 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.5000 1 Ru Ru2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
FeSiRu2
14.3239
14.9891
15.2882
15.4798
mp-3464
1
231476690411390.84
1028701459260976.4
2008988903805588.8
3078755520593721.0
data_[Fe4Si4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9126] _cell_length_b [5.9126] _cell_length_c [5.9126] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [FeSiRu2] _chemical_formula_sum '[Fe4 Si4 Ru8]' _cell_volume [206.6924] _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 [ Fe Fe0 4 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.5000 1 Ru Ru2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
FeSiRu2
14.3645
15.0123
15.303
15.4884
mp-3465
0
63245703724242.66
287269002727972.1
690161446399489.5
1483554817749070.8
data_[La1B2Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.5411] _cell_length_b [5.5411] _cell_length_c [3.1375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [LaB2Rh3] _chemical_formula_sum '[La1 B2 Rh3]' _cell_volume [83.4277] _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 [ La La0 1 0.0000 0.0000 0.0000 1 B B1 2 0.3333 0.6667 0.0000 1 Rh Rh2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
LaB2Rh3
13.801
14.4583
14.839
15.1713
mp-3465
1
56390237484567.56
271907447305521.0
658377213262381.8
1429724219582409.0
data_[La1B2Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.5411] _cell_length_b [5.5411] _cell_length_c [3.1375] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [LaB2Rh3] _chemical_formula_sum '[La1 B2 Rh3]' _cell_volume [83.4277] _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 [ La La0 1 0.0000 0.0000 0.0000 1 B B1 2 0.3333 0.6667 0.0000 1 Rh Rh2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
LaB2Rh3
13.7512
14.4344
14.8185
15.1553
mp-3466
0
1551530050605335.8
2001318999465188.0
2141630699073848.8
2226439516640009.5
data_[Pr6Al6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 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 [5.3969] _cell_length_b [5.3969] _cell_length_c [13.0755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [PrAlO3] _chemical_formula_sum '[Pr6 Al6 O18]' _cell_volume [329.8161] _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 [ Pr Pr0 6 0.0000 0.0000 0.2500 1 Al Al1 6 0.0000 0.0000 0.0000 1 O O2 18 0.0000 0.4523 0.2500 1 ]
4.13419833846594
Ricci_MP
PrAlO3
15.1908
15.3013
15.3307
15.3476
mp-3466
1
879578344674765.4
1576332887006172.8
2181254193827956.8
2948037713955225.0
data_[Pr6Al6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 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 [5.3969] _cell_length_b [5.3969] _cell_length_c [13.0755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [PrAlO3] _chemical_formula_sum '[Pr6 Al6 O18]' _cell_volume [329.8161] _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 [ Pr Pr0 6 0.0000 0.0000 0.2500 1 Al Al1 6 0.0000 0.0000 0.0000 1 O O2 18 0.0000 0.4523 0.2500 1 ]
4.13419833846594
Ricci_MP
PrAlO3
14.9443
15.1976
15.3387
15.4695
mp-3468
0
693485951382161.6
860463468195418.6
856385769192096.0
754694363322331.1
data_[Na8As8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.1707] _cell_length_b [15.9031] _cell_length_c [6.7904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [NaAsO2] _chemical_formula_sum '[Na8 As8 O16]' _cell_volume [558.3752] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2427 0.0504 0.0985 1 As As1 8 0.2320 0.1606 0.5987 1 O O2 8 0.0817 0.6169 0.8138 1 O O3 8 0.2109 0.5814 0.4298 1 ]
3.7311025036558303
Ricci_MP
NaAsO2
14.841
14.9347
14.9327
14.8778
mp-3468
1
759346620871307.0
1066854428212863.0
1137554960271115.0
1106447399387306.6
data_[Na8As8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.1707] _cell_length_b [15.9031] _cell_length_c [6.7904] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [NaAsO2] _chemical_formula_sum '[Na8 As8 O16]' _cell_volume [558.3752] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.2427 0.0504 0.0985 1 As As1 8 0.2320 0.1606 0.5987 1 O O2 8 0.0817 0.6169 0.8138 1 O O3 8 0.2109 0.5814 0.4298 1 ]
3.7311025036558303
Ricci_MP
NaAsO2
14.8804
15.0281
15.056
15.0439
mp-3469
0
296782105417353.06
410466397189480.56
455573832026156.0
525263419804211.8
data_[Zr2Ni4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2352] _cell_length_b [4.2352] _cell_length_c [8.3068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ZrNi2Sb] _chemical_formula_sum '[Zr2 Ni4 Sb2]' _cell_volume [129.0369] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.3333 0.6667 0.2500 1 Ni Ni1 4 0.3333 0.6667 0.9042 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
ZrNi2Sb
14.4724
14.6133
14.6586
14.7204
mp-3469
1
279024134182988.25
405402782279847.7
459716725186677.8
536865020665560.8
data_[Zr2Ni4Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2352] _cell_length_b [4.2352] _cell_length_c [8.3068] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [ZrNi2Sb] _chemical_formula_sum '[Zr2 Ni4 Sb2]' _cell_volume [129.0369] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.3333 0.6667 0.2500 1 Ni Ni1 4 0.3333 0.6667 0.9042 1 Sb Sb2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
ZrNi2Sb
14.4456
14.6079
14.6625
14.7299
mp-3470
0
396577912285762.8
413426202523477.3
381698431088427.6
321617735564477.1
data_[Mg8Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.4728] _cell_length_b [8.9433] _cell_length_c [5.2378] _cell_angle_alpha [90.0000] _cell_angle_beta [102.9802] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [MgSiO3] _chemical_formula_sum '[Mg8 Si8 O24]' _cell_volume [432.4040] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2510 0.1523 0.5316 1 Mg Mg1 4 0.2543 0.5113 0.5381 1 Si Si2 4 0.0437 0.6596 0.7481 1 Si Si3 4 0.4479 0.6628 0.1806 1 O O4 4 0.1059 0.7192 0.4894 1 O O5 4 0.1238 0.5008 0.8000 1 O O6 4 0.1330 0.1607 0.8169 1 O O7 4 0.3653 0.5176 0.2541 1 O O8 4 0.3746 0.1596 0.2481 1 O O9 4 0.3965 0.6959 0.8549 1 ]
4.64839825357643
Ricci_MP
MgSiO3
14.5983
14.6164
14.5817
14.5073
mp-3470
1
197532279429022.1
511812642150340.0
901518804099589.6
1519764776742613.2
data_[Mg8Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.4728] _cell_length_b [8.9433] _cell_length_c [5.2378] _cell_angle_alpha [90.0000] _cell_angle_beta [102.9802] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [MgSiO3] _chemical_formula_sum '[Mg8 Si8 O24]' _cell_volume [432.4040] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.2510 0.1523 0.5316 1 Mg Mg1 4 0.2543 0.5113 0.5381 1 Si Si2 4 0.0437 0.6596 0.7481 1 Si Si3 4 0.4479 0.6628 0.1806 1 O O4 4 0.1059 0.7192 0.4894 1 O O5 4 0.1238 0.5008 0.8000 1 O O6 4 0.1330 0.1607 0.8169 1 O O7 4 0.3653 0.5176 0.2541 1 O O8 4 0.3746 0.1596 0.2481 1 O O9 4 0.3965 0.6959 0.8549 1 ]
4.64839825357643
Ricci_MP
MgSiO3
14.2956
14.7091
14.955
15.1818
mp-3471
0
272750261968028.62
582114058825813.1
797451532942475.1
916338330364216.8
data_[La4Ni10B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.8150] _cell_length_b [5.1317] _cell_length_c [6.8122] _cell_angle_alpha [90.0000] _cell_angle_beta [125.1014] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Ni5B4] _chemical_formula_sum '[La4 Ni10 B8]' _cell_volume [280.7143] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2248 0.5000 0.6467 1 Ni Ni1 8 0.0768 0.2514 0.8742 1 Ni Ni2 2 0.0000 0.0000 0.5000 1 B B3 4 0.0975 0.5000 0.1361 1 B B4 4 0.2221 0.0000 0.8408 1 ]
0.0
Ricci_MP
La2Ni5B4
14.4358
14.765
14.9017
14.9621
mp-3471
1
296596834618431.9
620923323481005.0
843642740608355.0
964092592548602.4
data_[La4Ni10B8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [9.8150] _cell_length_b [5.1317] _cell_length_c [6.8122] _cell_angle_alpha [90.0000] _cell_angle_beta [125.1014] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [La2Ni5B4] _chemical_formula_sum '[La4 Ni10 B8]' _cell_volume [280.7143] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.2248 0.5000 0.6467 1 Ni Ni1 8 0.0768 0.2514 0.8742 1 Ni Ni2 2 0.0000 0.0000 0.5000 1 B B3 4 0.0975 0.5000 0.1361 1 B B4 4 0.2221 0.0000 0.8408 1 ]
0.0
Ricci_MP
La2Ni5B4
14.4722
14.793
14.9262
14.9841
mp-3472
0
806938170822497.0
1039716923138796.0
1044840727534996.6
916674573438202.6
data_[Pb4S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.5608] _cell_length_b [5.5218] _cell_length_c [7.0993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PbSO4] _chemical_formula_sum '[Pb4 S4 O16]' _cell_volume [335.5950] _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 [ Pb Pb0 4 0.1963 0.2500 0.1722 1 S S1 4 0.0634 0.2500 0.6803 1 O O2 8 0.0812 0.0285 0.8028 1 O O3 4 0.0931 0.7500 0.4058 1 O O4 4 0.1922 0.2500 0.5382 1 ]
3.99770603702418
Ricci_MP
PbSO4
14.9068
15.0169
15.0191
14.9622
mp-3472
1
772055213414385.4
1456203374213217.0
2039131881550700.8
2636530487411598.0
data_[Pb4S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.5608] _cell_length_b [5.5218] _cell_length_c [7.0993] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PbSO4] _chemical_formula_sum '[Pb4 S4 O16]' _cell_volume [335.5950] _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 [ Pb Pb0 4 0.1963 0.2500 0.1722 1 S S1 4 0.0634 0.2500 0.6803 1 O O2 8 0.0812 0.0285 0.8028 1 O O3 4 0.0931 0.7500 0.4058 1 O O4 4 0.1922 0.2500 0.5382 1 ]
3.99770603702418
Ricci_MP
PbSO4
14.8876
15.1632
15.3094
15.421
mp-3474
0
91816935727848.95
106099110056312.98
89442815658348.3
44076860176992.2
data_[La6Cu6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.5645] _cell_length_b [5.5645] _cell_length_c [13.1989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [LaCuO3] _chemical_formula_sum '[La6 Cu6 O18]' _cell_volume [353.9374] _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 [ La La0 6 0.0000 0.0000 0.2500 1 Cu Cu1 6 0.0000 0.0000 0.0000 1 O O2 18 0.0000 0.4391 0.7500 1 ]
0.0
Ricci_MP
LaCuO3
13.9629
14.0257
13.9515
13.6442
mp-3474
1
65369374642767.29
86113705255260.89
73649164322411.33
38363381922079.68
data_[La6Cu6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.5645] _cell_length_b [5.5645] _cell_length_c [13.1989] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [LaCuO3] _chemical_formula_sum '[La6 Cu6 O18]' _cell_volume [353.9374] _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 [ La La0 6 0.0000 0.0000 0.2500 1 Cu Cu1 6 0.0000 0.0000 0.0000 1 O O2 18 0.0000 0.4391 0.7500 1 ]
0.0
Ricci_MP
LaCuO3
13.8154
13.9351
13.8672
13.5839
mp-3476
0
294575688121295.8
264331613367823.28
230762840116208.72
193419921270726.6
data_[P16Pb8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4197] _cell_length_b [8.1388] _cell_length_c [17.7251] _cell_angle_alpha [90.0000] _cell_angle_beta [91.0622] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [P2PbO6] _chemical_formula_sum '[P16 Pb8 O48]' _cell_volume [1070.1889] _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 [ P P0 4 0.1302 0.5149 0.6915 1 P P1 4 0.2497 0.7145 0.0896 1 P P2 4 0.2635 0.0179 0.8565 1 P P3 4 0.3622 0.1991 0.4583 1 Pb Pb4 4 0.0247 0.6247 0.8981 1 Pb Pb5 4 0.4828 0.1417 0.6743 1 O O6 4 0.0796 0.0696 0.8131 1 O O7 4 0.0992 0.6658 0.0356 1 O O8 4 0.1525 0.1668 0.1792 1 O O9 4 0.2018 0.5898 0.7635 1 O O10 4 0.2120 0.6014 0.6178 1 O O11 4 0.2520 0.6563 0.3853 1 O O12 4 0.2628 0.1352 0.9299 1 O O13 4 0.2830 0.6000 0.1553 1 O O14 4 0.3104 0.1770 0.5390 1 O O15 4 0.3273 0.0596 0.4034 1 O O16 4 0.4179 0.0598 0.8068 1 O O17 4 0.4274 0.7484 0.0417 1 ]
4.48029992978128
Ricci_MP
P2PbO6
14.4692
14.4221
14.3632
14.2865
mp-3476
1
648866690885405.1
992661457562702.6
1206312220870356.2
1364833675164384.2
data_[P16Pb8O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.4197] _cell_length_b [8.1388] _cell_length_c [17.7251] _cell_angle_alpha [90.0000] _cell_angle_beta [91.0622] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [P2PbO6] _chemical_formula_sum '[P16 Pb8 O48]' _cell_volume [1070.1889] _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 [ P P0 4 0.1302 0.5149 0.6915 1 P P1 4 0.2497 0.7145 0.0896 1 P P2 4 0.2635 0.0179 0.8565 1 P P3 4 0.3622 0.1991 0.4583 1 Pb Pb4 4 0.0247 0.6247 0.8981 1 Pb Pb5 4 0.4828 0.1417 0.6743 1 O O6 4 0.0796 0.0696 0.8131 1 O O7 4 0.0992 0.6658 0.0356 1 O O8 4 0.1525 0.1668 0.1792 1 O O9 4 0.2018 0.5898 0.7635 1 O O10 4 0.2120 0.6014 0.6178 1 O O11 4 0.2520 0.6563 0.3853 1 O O12 4 0.2628 0.1352 0.9299 1 O O13 4 0.2830 0.6000 0.1553 1 O O14 4 0.3104 0.1770 0.5390 1 O O15 4 0.3273 0.0596 0.4034 1 O O16 4 0.4179 0.0598 0.8068 1 O O17 4 0.4274 0.7484 0.0417 1 ]
4.48029992978128
Ricci_MP
P2PbO6
14.8122
14.9968
15.0815
15.1351
mp-3477
0
45939788960102.98
135328972152476.7
200837000800299.25
190947718973743.84
data_[Mg4Ag4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2980] _cell_length_b [6.2980] _cell_length_c [6.2980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgAgAs] _chemical_formula_sum '[Mg4 Ag4 As4]' _cell_volume [249.8077] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.2500 0.2500 0.7500 1 As As2 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
MgAgAs
13.6622
14.1314
14.3028
14.2809
mp-3477
1
31560117821328.76
68389676222364.34
73424099336976.81
24283770532995.887
data_[Mg4Ag4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2980] _cell_length_b [6.2980] _cell_length_c [6.2980] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgAgAs] _chemical_formula_sum '[Mg4 Ag4 As4]' _cell_volume [249.8077] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Ag Ag1 4 0.2500 0.2500 0.7500 1 As As2 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
MgAgAs
13.4991
13.835
13.8658
13.3853
mp-3479
0
127953144892344.31
252864914503445.12
365090998346693.1
418862154576256.25
data_[Ca2Al18Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.5540] _cell_length_b [7.5540] _cell_length_c [7.9703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CaAl9Ni] _chemical_formula_sum '[Ca2 Al18 Ni2]' _cell_volume [393.8771] _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 0.0000 0.2500 1 Al Al1 12 0.2082 0.4164 0.5162 1 Al Al2 6 0.0486 0.5243 0.2500 1 Ni Ni3 2 0.3333 0.6667 0.7500 1 ]
0.0
Ricci_MP
CaAl9Ni
14.1071
14.4029
14.5624
14.6221
mp-3479
1
132970593088446.0
236767458258731.03
343438340197457.8
407248347100684.2
data_[Ca2Al18Ni2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.5540] _cell_length_b [7.5540] _cell_length_c [7.9703] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CaAl9Ni] _chemical_formula_sum '[Ca2 Al18 Ni2]' _cell_volume [393.8771] _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 0.0000 0.2500 1 Al Al1 12 0.2082 0.4164 0.5162 1 Al Al2 6 0.0486 0.5243 0.2500 1 Ni Ni3 2 0.3333 0.6667 0.7500 1 ]
0.0
Ricci_MP
CaAl9Ni
14.1238
14.3743
14.5358
14.6099
mp-3486
0
439137782866300.8
1017944729008092.0
1596639458167026.0
1951926128336672.8
data_[K2Sn2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.4468] _cell_length_b [4.4468] _cell_length_c [13.2979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [KSnSb] _chemical_formula_sum '[K2 Sn2 Sb2]' _cell_volume [227.7250] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.9995 1 Sn Sn1 2 0.0000 0.0000 0.2966 1 Sb Sb2 2 0.3333 0.6667 0.6883 1 ]
0.26529738694307
Ricci_MP
KSnSb
14.6426
15.0077
15.2032
15.2905
mp-3486
1
1528547544205403.2
3118713815187217.0
4611287216864004.0
6163375819645683.0
data_[K2Sn2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Sn 1.9600 1.4500 0.8300 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.4468] _cell_length_b [4.4468] _cell_length_c [13.2979] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [KSnSb] _chemical_formula_sum '[K2 Sn2 Sb2]' _cell_volume [227.7250] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.3333 0.6667 0.9995 1 Sn Sn1 2 0.0000 0.0000 0.2966 1 Sb Sb2 2 0.3333 0.6667 0.6883 1 ]
0.26529738694307
Ricci_MP
KSnSb
15.1843
15.494
15.6638
15.7898
mp-3487
0
927803123386941.6
1138991687692808.2
1180319731179008.2
1130243220758634.8
data_[Ca9P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3143] _cell_length_b [5.3143] _cell_length_c [18.8125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca3(PO4)2] _chemical_formula_sum '[Ca9 P6 O24]' _cell_volume [460.1173] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.0000 0.2038 1 Ca Ca1 3 0.0000 0.0000 0.0000 1 P P2 6 0.0000 0.0000 0.4049 1 O O3 18 0.0137 0.5068 0.2340 1 O O4 6 0.0000 0.0000 0.3233 1 ]
5.46120228947463
Ricci_MP
Ca3(PO4)2
14.9675
15.0565
15.072
15.0532
mp-3487
1
1068264675985338.0
1723376824278232.2
2165453552716110.8
2600288355781853.0
data_[Ca9P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.3143] _cell_length_b [5.3143] _cell_length_c [18.8125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Ca3(PO4)2] _chemical_formula_sum '[Ca9 P6 O24]' _cell_volume [460.1173] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 6 0.0000 0.0000 0.2038 1 Ca Ca1 3 0.0000 0.0000 0.0000 1 P P2 6 0.0000 0.0000 0.4049 1 O O3 18 0.0137 0.5068 0.2340 1 O O4 6 0.0000 0.0000 0.3233 1 ]
5.46120228947463
Ricci_MP
Ca3(PO4)2
15.0287
15.2364
15.3355
15.415
mp-3488
0
558522356351368.5
478499124872006.0
432074406143607.2
407642105891301.2
data_[Na4Ti6O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.6618] _cell_length_b [3.8205] _cell_length_c [9.2402] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7390] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Na2Ti3O7] _chemical_formula_sum '[Na4 Ti6 O14]' _cell_volume [299.3812] _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 0.3179 0.2500 0.4087 1 Na Na1 2 0.4996 0.7500 0.1576 1 Ti Ti2 2 0.0313 0.7500 0.2793 1 Ti Ti3 2 0.1467 0.7500 0.9845 1 Ti Ti4 2 0.2479 0.7500 0.6750 1 O O5 2 0.0141 0.7500 0.7531 1 O O6 2 0.0849 0.2500 0.9560 1 O O7 2 0.1508 0.7500 0.4613 1 O O8 2 0.1950 0.2500 0.6821 1 O O9 2 0.2186 0.7500 0.1867 1 O O10 2 0.3241 0.7500 0.9084 1 O O11 2 0.4432 0.7500 0.6543 1 ]
2.98869431780345
Ricci_MP
Na2Ti3O7
14.747
14.6799
14.6356
14.6103
mp-3488
1
779839257967893.0
903101943451207.2
926425631869380.0
897005033424371.1
data_[Na4Ti6O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [8.6618] _cell_length_b [3.8205] _cell_length_c [9.2402] _cell_angle_alpha [90.0000] _cell_angle_beta [101.7390] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Na2Ti3O7] _chemical_formula_sum '[Na4 Ti6 O14]' _cell_volume [299.3812] _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 0.3179 0.2500 0.4087 1 Na Na1 2 0.4996 0.7500 0.1576 1 Ti Ti2 2 0.0313 0.7500 0.2793 1 Ti Ti3 2 0.1467 0.7500 0.9845 1 Ti Ti4 2 0.2479 0.7500 0.6750 1 O O5 2 0.0141 0.7500 0.7531 1 O O6 2 0.0849 0.2500 0.9560 1 O O7 2 0.1508 0.7500 0.4613 1 O O8 2 0.1950 0.2500 0.6821 1 O O9 2 0.2186 0.7500 0.1867 1 O O10 2 0.3241 0.7500 0.9084 1 O O11 2 0.4432 0.7500 0.6543 1 ]
2.98869431780345
Ricci_MP
Na2Ti3O7
14.892
14.9557
14.9668
14.9528
mp-3491
0
745699771270032.6
1019448884379092.4
1190522047364298.8
1286561768688490.0
data_[Nb4Sb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [5.6803] _cell_length_b [5.0554] _cell_length_c [11.9954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [NbSbO4] _chemical_formula_sum '[Nb4 Sb4 O16]' _cell_volume [344.4617] _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 [ Nb Nb0 4 0.1125 0.9910 0.4994 1 Sb Sb1 4 0.0225 0.5575 0.7509 1 O O2 4 0.0742 0.2859 0.9410 1 O O3 4 0.1181 0.7697 0.0433 1 O O4 4 0.1603 0.1646 0.3397 1 O O5 4 0.1806 0.8356 0.6508 1 ]
2.4337997781303304
Ricci_MP
NbSbO4
14.8726
15.0084
15.0757
15.1094
mp-3491
1
794545034465340.0
955613100899036.0
996271789195541.4
986619557090272.0
data_[Nb4Sb4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [5.6803] _cell_length_b [5.0554] _cell_length_c [11.9954] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [NbSbO4] _chemical_formula_sum '[Nb4 Sb4 O16]' _cell_volume [344.4617] _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 [ Nb Nb0 4 0.1125 0.9910 0.4994 1 Sb Sb1 4 0.0225 0.5575 0.7509 1 O O2 4 0.0742 0.2859 0.9410 1 O O3 4 0.1181 0.7697 0.0433 1 O O4 4 0.1603 0.1646 0.3397 1 O O5 4 0.1806 0.8356 0.6508 1 ]
2.4337997781303304
Ricci_MP
NbSbO4
14.9001
14.9803
14.9984
14.9941
mp-3496
0
463882791843840.5
646008684708566.9
692243121968757.4
650019821069721.9
data_[S12N8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.0255] _cell_length_b [4.8318] _cell_length_c [7.3424] _cell_angle_alpha [90.0000] _cell_angle_beta [96.2372] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [S3(NO)2] _chemical_formula_sum '[S12 N8 O8]' _cell_volume [600.4336] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ S S0 8 0.1512 0.2117 0.1458 1 S S1 4 0.0000 0.3640 0.2500 1 N N2 8 0.0687 0.1436 0.2050 1 O O3 8 0.1719 0.4945 0.6230 1 ]
1.69740530811101
Ricci_MP
S3(NO)2
14.6664
14.8102
14.8403
14.8129
mp-3496
1
483850106323931.0
568977962502243.0
573832833946907.4
516725493348096.5
data_[S12N8O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ S 2.5800 1.0000 0.8800 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.0255] _cell_length_b [4.8318] _cell_length_c [7.3424] _cell_angle_alpha [90.0000] _cell_angle_beta [96.2372] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [S3(NO)2] _chemical_formula_sum '[S12 N8 O8]' _cell_volume [600.4336] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ S S0 8 0.1512 0.2117 0.1458 1 S S1 4 0.0000 0.3640 0.2500 1 N N2 8 0.0687 0.1436 0.2050 1 O O3 8 0.1719 0.4945 0.6230 1 ]
1.69740530811101
Ricci_MP
S3(NO)2
14.6847
14.7551
14.7588
14.7133
mp-3497
0
341037717354449.5
794588710397278.1
1080436568034585.6
1199794133406640.8
data_[Fe4Cu4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.2636] _cell_length_b [5.2636] _cell_length_c [10.2298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [FeCuS2] _chemical_formula_sum '[Fe4 Cu4 S8]' _cell_volume [283.4255] _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 [ Fe Fe0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 S S2 8 0.2419 0.7500 0.1250 1 ]
0.0
Ricci_MP
FeCuS2
14.5328
14.9001
15.0336
15.0791
mp-3497
1
345084017259327.1
793974716600611.1
1072805376340065.6
1192786794656268.2
data_[Fe4Cu4S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Cu 1.9000 1.3500 0.8200 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.2636] _cell_length_b [5.2636] _cell_length_c [10.2298] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [FeCuS2] _chemical_formula_sum '[Fe4 Cu4 S8]' _cell_volume [283.4255] _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 [ Fe Fe0 4 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 S S2 8 0.2419 0.7500 0.1250 1 ]
0.0
Ricci_MP
FeCuS2
14.5379
14.8998
15.0305
15.0766
mp-3499
0
5622627020695.709
674656403467581.5
2366122052400416.5
5707418000849517.0
data_[Mn4Sb4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4790] _cell_length_b [6.4790] _cell_length_c [6.4790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MnSbPd2] _chemical_formula_sum '[Mn4 Sb4 Pd8]' _cell_volume [271.9761] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
MnSbPd2
12.7499
14.8291
15.374
15.7564
mp-3499
1
10093091526069.549
717847908911189.0
2439225513906001.0
5799145855272744.0
data_[Mn4Sb4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4790] _cell_length_b [6.4790] _cell_length_c [6.4790] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [MnSbPd2] _chemical_formula_sum '[Mn4 Sb4 Pd8]' _cell_volume [271.9761] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 4 0.0000 0.0000 0.0000 1 Sb Sb1 4 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
MnSbPd2
13.004
14.856
15.3873
15.7634
mp-3502
0
686636109535231.4
702644882271095.4
681162989577410.4
636272904850410.5
data_[Zn8Te12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.8455] _cell_length_b [5.3009] _cell_length_c [12.0555] _cell_angle_alpha [90.0000] _cell_angle_beta [99.6632] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Zn2Te3O8] _chemical_formula_sum '[Zn8 Te12 O32]' _cell_volume [809.2362] _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 8 0.2272 0.2212 0.3405 1 Te Te1 8 0.1380 0.2012 0.0537 1 Te Te2 4 0.0000 0.1264 0.7500 1 O O3 8 0.0814 0.0931 0.3557 1 O O4 8 0.1143 0.1014 0.6422 1 O O5 8 0.1955 0.3909 0.1851 1 O O6 8 0.2334 0.4801 0.9600 1 ]
3.30079528498572
Ricci_MP
Zn2Te3O8
14.8367
14.8467
14.8333
14.8036
mp-3502
1
1253032859019924.8
1568021146901142.8
1667270774188941.0
1697050795268282.2
data_[Zn8Te12O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.8455] _cell_length_b [5.3009] _cell_length_c [12.0555] _cell_angle_alpha [90.0000] _cell_angle_beta [99.6632] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Zn2Te3O8] _chemical_formula_sum '[Zn8 Te12 O32]' _cell_volume [809.2362] _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 8 0.2272 0.2212 0.3405 1 Te Te1 8 0.1380 0.2012 0.0537 1 Te Te2 4 0.0000 0.1264 0.7500 1 O O3 8 0.0814 0.0931 0.3557 1 O O4 8 0.1143 0.1014 0.6422 1 O O5 8 0.1955 0.3909 0.1851 1 O O6 8 0.2334 0.4801 0.9600 1 ]
3.30079528498572
Ricci_MP
Zn2Te3O8
15.098
15.1954
15.222
15.2297
mp-3503
0
773560557485078.6
1293235185276652.0
1568348466970274.2
1646850072980352.0
data_[Li12W2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [6.7124] _cell_length_b [6.7124] _cell_length_c [4.9434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [137] _chemical_formula_structural [Li6WN4] _chemical_formula_sum '[Li12 W2 N8]' _cell_volume [222.7336] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2130 0.2130 0.0000 1 Li Li1 4 0.0000 0.5000 0.0814 1 W W2 2 0.0000 0.0000 0.5000 1 N N3 8 0.0000 0.2414 0.3005 1 ]
3.0589949280057604
Ricci_MP
Li6WN4
14.8885
15.1117
15.1954
15.2167
mp-3503
1
857947129020049.5
1418888034652174.8
1751047172807651.2
1864700281042601.5
data_[Li12W2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 W 2.3600 1.3500 0.7667 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [6.7124] _cell_length_b [6.7124] _cell_length_c [4.9434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [137] _chemical_formula_structural [Li6WN4] _chemical_formula_sum '[Li12 W2 N8]' _cell_volume [222.7336] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2130 0.2130 0.0000 1 Li Li1 4 0.0000 0.5000 0.0814 1 W W2 2 0.0000 0.0000 0.5000 1 N N3 8 0.0000 0.2414 0.3005 1 ]
3.0589949280057604
Ricci_MP
Li6WN4
14.9335
15.1519
15.2433
15.2706
mp-3516
0
854442897821022.0
939487903841125.6
901772360170864.0
840803777132827.1
data_[U4Te4O20] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.5380] _cell_length_b [10.4175] _cell_length_c [7.8482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [UTeO5] _chemical_formula_sum '[U4 Te4 O20]' _cell_volume [452.7772] _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 [ U U0 4 0.0322 0.5154 0.2500 1 Te Te1 4 0.3588 0.7500 0.0000 1 O O2 8 0.1445 0.6048 0.5269 1 O O3 4 0.2369 0.1143 0.2500 1 O O4 4 0.2669 0.7076 0.2500 1 O O5 4 0.3031 0.0849 0.7500 1 ]
1.83739427237878
Ricci_MP
UTeO5
14.9317
14.9729
14.9551
14.9247
mp-3516
1
432230801632461.25
412340135275049.7
362419374368438.3
290920811160818.2
data_[U4Te4O20] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.5380] _cell_length_b [10.4175] _cell_length_c [7.8482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [UTeO5] _chemical_formula_sum '[U4 Te4 O20]' _cell_volume [452.7772] _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 [ U U0 4 0.0322 0.5154 0.2500 1 Te Te1 4 0.3588 0.7500 0.0000 1 O O2 8 0.1445 0.6048 0.5269 1 O O3 4 0.2369 0.1143 0.2500 1 O O4 4 0.2669 0.7076 0.2500 1 O O5 4 0.3031 0.0849 0.7500 1 ]
1.83739427237878
Ricci_MP
UTeO5
14.6357
14.6153
14.5592
14.4638
mp-3519
0
1097955364894546.0
1700005722409933.2
2070866869554748.8
2283656879267461.0
data_[Zr4S4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [5.7725] _cell_length_b [5.7725] _cell_length_c [5.7725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [ZrSO] _chemical_formula_sum '[Zr4 S4 O4]' _cell_volume [192.3477] _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 [ Zr Zr0 4 0.0706 0.0706 0.0706 1 S S1 4 0.1692 0.6692 0.8308 1 O O2 4 0.1558 0.8442 0.3442 1 ]
2.43080652590573
Ricci_MP
ZrSO
15.0406
15.2305
15.3162
15.3586
mp-3519
1
1337324586003857.5
1828765741157248.0
2141110520491608.8
2325029102151965.0
data_[Zr4S4O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [5.7725] _cell_length_b [5.7725] _cell_length_c [5.7725] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [ZrSO] _chemical_formula_sum '[Zr4 S4 O4]' _cell_volume [192.3477] _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 [ Zr Zr0 4 0.0706 0.0706 0.0706 1 S S1 4 0.1692 0.6692 0.8308 1 O O2 4 0.1558 0.8442 0.3442 1 ]
2.43080652590573
Ricci_MP
ZrSO
15.1262
15.2622
15.3306
15.3664
mp-3520
0
671627960934922.1
841953296973584.4
796107919916087.5
642140398606032.0
data_[Y16Si8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.5643] _cell_length_b [6.8354] _cell_length_c [10.5570] _cell_angle_alpha [90.0000] _cell_angle_beta [122.1320] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Y2SiO5] _chemical_formula_sum '[Y16 Si8 O40]' _cell_volume [889.9928] _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 8 0.0370 0.2557 0.4676 1 Y Y1 8 0.1426 0.3820 0.8375 1 Si Si2 8 0.1818 0.9099 0.8057 1 O O3 8 0.0167 0.4062 0.8958 1 O O4 8 0.0907 0.0091 0.1376 1 O O5 8 0.1206 0.2835 0.3242 1 O O6 8 0.2012 0.0730 0.9320 1 O O7 8 0.2030 0.3520 0.6763 1 ]
4.77180187938153
Ricci_MP
Y2SiO5
14.8271
14.9253
14.901
14.8076
mp-3520
1
251498229097117.72
559157634690506.5
844448632353913.1
1132597586960808.8
data_[Y16Si8O40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.5643] _cell_length_b [6.8354] _cell_length_c [10.5570] _cell_angle_alpha [90.0000] _cell_angle_beta [122.1320] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Y2SiO5] _chemical_formula_sum '[Y16 Si8 O40]' _cell_volume [889.9928] _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 8 0.0370 0.2557 0.4676 1 Y Y1 8 0.1426 0.3820 0.8375 1 Si Si2 8 0.1818 0.9099 0.8057 1 O O3 8 0.0167 0.4062 0.8958 1 O O4 8 0.0907 0.0091 0.1376 1 O O5 8 0.1206 0.2835 0.3242 1 O O6 8 0.2012 0.0730 0.9320 1 O O7 8 0.2030 0.3520 0.6763 1 ]
4.77180187938153
Ricci_MP
Y2SiO5
14.4005
14.7475
14.9266
15.0541
mp-3521
0
537236942091899.0
534343218299224.2
493381481683635.0
419194318773265.8
data_[Na4B4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.9335] _cell_length_b [6.2994] _cell_length_c [6.9176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NaBF4] _chemical_formula_sum '[Na4 B4 F16]' _cell_volume [302.1406] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.3476 0.2500 1 B B1 4 0.0000 0.1575 0.7500 1 F F2 8 0.0000 0.2901 0.5841 1 F F3 8 0.1659 0.0265 0.7500 1 ]
7.843899088715881
Ricci_MP
NaBF4
14.7302
14.7278
14.6932
14.6224
mp-3521
1
308649932238111.7
706911830637193.6
1133956182400336.0
1754153990640924.8
data_[Na4B4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 B 2.0400 0.8500 0.4100 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [6.9335] _cell_length_b [6.2994] _cell_length_c [6.9176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NaBF4] _chemical_formula_sum '[Na4 B4 F16]' _cell_volume [302.1406] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.3476 0.2500 1 B B1 4 0.0000 0.1575 0.7500 1 F F2 8 0.0000 0.2901 0.5841 1 F F3 8 0.1659 0.0265 0.7500 1 ]
7.843899088715881
Ricci_MP
NaBF4
14.4895
14.8494
15.0546
15.2441
mp-3522
0
36724116055524.02
88460104773116.25
153611745816930.44
253155616826680.72
data_[Mg4Cu4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2406] _cell_length_b [6.2406] _cell_length_c [6.2406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgCuSb] _chemical_formula_sum '[Mg4 Cu4 Sb4]' _cell_volume [243.0419] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.2500 0.2500 0.7500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
MgCuSb
13.565
13.9467
14.1864
14.4034
mp-3522
1
7550186900803.425
59784596720395.96
106020938625944.94
160422203253894.47
data_[Mg4Cu4Sb4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Cu 1.9000 1.3500 0.8200 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.2406] _cell_length_b [6.2406] _cell_length_c [6.2406] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [MgCuSb] _chemical_formula_sum '[Mg4 Cu4 Sb4]' _cell_volume [243.0419] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.2500 0.2500 0.7500 1 Sb Sb2 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
MgCuSb
12.878
13.7766
14.0254
14.2053
mp-3523
0
533059271885476.3
667446658056710.4
696988254931875.9
673296457812456.5
data_[Sr4Gd8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Gd 1.2000 1.8000 1.0750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.2520] _cell_length_b [3.4868] _cell_length_c [12.1505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrGd2O4] _chemical_formula_sum '[Sr4 Gd8 O16]' _cell_volume [434.3352] _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 0.2473 0.7500 0.6483 1 Gd Gd1 4 0.0763 0.7500 0.3883 1 Gd Gd2 4 0.0793 0.7500 0.8879 1 O O3 4 0.0119 0.2500 0.2842 1 O O4 4 0.0743 0.7500 0.0784 1 O O5 4 0.1280 0.2500 0.5201 1 O O6 4 0.2127 0.2500 0.8212 1 ]
3.01000083136583
Ricci_MP
SrGd2O4
14.7268
14.8244
14.8432
14.8282
mp-3523
1
60896662599798.56
53217795560434.19
46382191183022.6
39702757522756.49
data_[Sr4Gd8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Gd 1.2000 1.8000 1.0750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.2520] _cell_length_b [3.4868] _cell_length_c [12.1505] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrGd2O4] _chemical_formula_sum '[Sr4 Gd8 O16]' _cell_volume [434.3352] _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 0.2473 0.7500 0.6483 1 Gd Gd1 4 0.0763 0.7500 0.3883 1 Gd Gd2 4 0.0793 0.7500 0.8879 1 O O3 4 0.0119 0.2500 0.2842 1 O O4 4 0.0743 0.7500 0.0784 1 O O5 4 0.1280 0.2500 0.5201 1 O O6 4 0.2127 0.2500 0.8212 1 ]
3.01000083136583
Ricci_MP
SrGd2O4
13.7846
13.7261
13.6664
13.5988
mp-3524
0
1422742489546725.8
2106106540919296.0
2378094816687937.0
2361261580382326.5
data_[Li4P4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.5714] _cell_length_b [4.5714] _cell_length_c [7.2898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LiPN2] _chemical_formula_sum '[Li4 P4 N8]' _cell_volume [152.3442] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 P P1 4 0.0000 0.0000 0.0000 1 N N2 8 0.1670 0.2500 0.1250 1 ]
3.8106958014463306
Ricci_MP
LiPN2
15.1531
15.3235
15.3762
15.3731
mp-3524
1
236336903681619.84
590723265766461.1
1007655361353842.0
1651672251513507.8
data_[Li4P4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [4.5714] _cell_length_b [4.5714] _cell_length_c [7.2898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LiPN2] _chemical_formula_sum '[Li4 P4 N8]' _cell_volume [152.3442] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.5000 1 P P1 4 0.0000 0.0000 0.0000 1 N N2 8 0.1670 0.2500 0.1250 1 ]
3.8106958014463306
Ricci_MP
LiPN2
14.3735
14.7714
15.0033
15.2179
mp-3525
0
1866024630256230.5
3531512867132688.5
4873976837865580.0
5478606574063111.0
data_[Sb6Te6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2409] _cell_length_b [4.2409] _cell_length_c [31.1984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sb2Te2Se] _chemical_formula_sum '[Sb6 Te6 Se3]' _cell_volume [485.9321] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 6 0.0000 0.0000 0.1091 1 Te Te1 6 0.0000 0.0000 0.2802 1 Se Se2 3 -0.0000 -0.0000 0.5000 1 ]
0.12669620325216
Ricci_MP
Sb2Te2Se
15.2709
15.548
15.6879
15.7387
mp-3525
1
549963007985075.7
1514018656419012.8
2768598367081984.0
4497464730818125.5
data_[Sb6Te6Se3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.2409] _cell_length_b [4.2409] _cell_length_c [31.1984] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sb2Te2Se] _chemical_formula_sum '[Sb6 Te6 Se3]' _cell_volume [485.9321] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sb Sb0 6 0.0000 0.0000 0.1091 1 Te Te1 6 0.0000 0.0000 0.2802 1 Se Se2 3 -0.0000 -0.0000 0.5000 1 ]
0.12669620325216
Ricci_MP
Sb2Te2Se
14.7403
15.1801
15.4423
15.653
mp-3526
0
799122484661064.5
1448235200586868.8
2126256250197859.2
2984379960728068.5
data_[Er3In3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.6687] _cell_length_b [7.6687] _cell_length_c [3.8293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [ErInPt] _chemical_formula_sum '[Er3 In3 Pt3]' _cell_volume [195.0279] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 3 0.0000 0.5952 0.5000 1 In In1 3 0.0000 0.2623 0.0000 1 Pt Pt2 2 0.3333 0.6667 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
ErInPt
14.9026
15.1608
15.3276
15.4749
mp-3526
1
738847417137872.1
1368905037974384.0
2051188676141152.8
2931670779012313.0
data_[Er3In3Pt3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.6687] _cell_length_b [7.6687] _cell_length_c [3.8293] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [ErInPt] _chemical_formula_sum '[Er3 In3 Pt3]' _cell_volume [195.0279] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 3 0.0000 0.5952 0.5000 1 In In1 3 0.0000 0.2623 0.0000 1 Pt Pt2 2 0.3333 0.6667 0.0000 1 Pt Pt3 1 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
ErInPt
14.8686
15.1364
15.312
15.4671
mp-3527
0
622587539400417.4
1196630301744287.8
1573486247809364.2
1803110270942352.0
data_[Na12Ag4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [5.5271] _cell_length_b [11.0277] _cell_length_c [5.9992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Na3AgO2] _chemical_formula_sum '[Na12 Ag4 O8]' _cell_volume [365.6584] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.0000 0.2393 0.2500 1 Na Na1 4 0.0000 0.5000 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 O O3 8 0.2264 0.3645 0.0000 1 ]
1.1436944636358
Ricci_MP
Na3AgO2
14.7942
15.078
15.1969
15.256
mp-3527
1
313056024032482.44
711948545032703.9
1130203887413376.0
1719783155967041.2
data_[Na12Ag4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [5.5271] _cell_length_b [11.0277] _cell_length_c [5.9992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Na3AgO2] _chemical_formula_sum '[Na12 Ag4 O8]' _cell_volume [365.6584] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 8 0.0000 0.2393 0.2500 1 Na Na1 4 0.0000 0.5000 0.2500 1 Ag Ag2 4 0.0000 0.0000 0.0000 1 O O3 8 0.2264 0.3645 0.0000 1 ]
1.1436944636358
Ricci_MP
Na3AgO2
14.4956
14.8524
15.0532
15.2355
mp-3529
0
463379605660201.2
522453510818223.2
468661640509515.1
384279960162374.8
data_[K12V4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.2201] _cell_length_b [10.7399] _cell_length_c [9.3199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K3VS4] _chemical_formula_sum '[K12 V4 S16]' _cell_volume [922.8762] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.0540 0.5458 0.2082 1 K K1 4 0.1365 0.2500 0.4193 1 V V2 4 0.2165 0.2500 0.9862 1 S S3 8 0.1687 0.5839 0.5508 1 S S4 4 0.0010 0.2500 0.0801 1 S S5 4 0.1969 0.2500 0.7545 1 ]
1.58299504467164
Ricci_MP
K3VS4
14.6659
14.718
14.6709
14.5846
mp-3529
1
525490093371910.3
633336610708594.6
598108487984112.0
498032710275049.6
data_[K12V4S16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 V 1.6300 1.3500 0.7775 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [9.2201] _cell_length_b [10.7399] _cell_length_c [9.3199] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [K3VS4] _chemical_formula_sum '[K12 V4 S16]' _cell_volume [922.8762] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.0540 0.5458 0.2082 1 K K1 4 0.1365 0.2500 0.4193 1 V V2 4 0.2165 0.2500 0.9862 1 S S3 8 0.1687 0.5839 0.5508 1 S S4 4 0.0010 0.2500 0.0801 1 S S5 4 0.1969 0.2500 0.7545 1 ]
1.58299504467164
Ricci_MP
K3VS4
14.7206
14.8016
14.7768
14.6973
mp-3530
0
614008118429669.6
1091300854695524.0
1558899350121408.0
2009004082218132.8
data_[Au1O2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5099] _cell_length_b [5.5752] _cell_length_c [5.6319] _cell_angle_alpha [90.3825] _cell_angle_beta [100.3927] _cell_angle_gamma [103.5341] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Au(OF3)2] _chemical_formula_sum '[Au1 O2 F6]' _cell_volume [165.2250] _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 [ Au Au0 1 0.0000 0.0000 0.0000 1 O O1 2 0.4321 0.5503 0.5398 1 F F2 2 0.0460 0.8180 0.7231 1 F F3 2 0.2224 0.3010 0.9210 1 F F4 2 0.2891 0.9172 0.2056 1 ]
0.1289003309848384
Ricci_MP
Au(OF3)2
14.7882
15.0379
15.1928
15.303
mp-3530
1
242249080657869.7
902510612828789.6
1450010838959995.2
1952573015779264.0
data_[Au1O2F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.5099] _cell_length_b [5.5752] _cell_length_c [5.6319] _cell_angle_alpha [90.3825] _cell_angle_beta [100.3927] _cell_angle_gamma [103.5341] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Au(OF3)2] _chemical_formula_sum '[Au1 O2 F6]' _cell_volume [165.2250] _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 [ Au Au0 1 0.0000 0.0000 0.0000 1 O O1 2 0.4321 0.5503 0.5398 1 F F2 2 0.0460 0.8180 0.7231 1 F F3 2 0.2224 0.3010 0.9210 1 F F4 2 0.2891 0.9172 0.2056 1 ]
0.1289003309848384
Ricci_MP
Au(OF3)2
14.3843
14.9555
15.1614
15.2906
mp-3531
0
68635635901084.27
47651599910784.69
40679222843262.1
37761475625574.04
data_[Ca16P16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_1] _cell_length_a [6.7724] _cell_length_b [6.7724] _cell_length_c [24.5046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [76] _chemical_formula_structural [Ca2P2O7] _chemical_formula_sum '[Ca16 P16 O56]' _cell_volume [1123.9138] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1100 0.6301 0.8846 1 Ca Ca1 4 0.1396 0.2303 0.0002 1 Ca Ca2 4 0.1600 0.5517 0.2419 1 Ca Ca3 4 0.2019 0.2598 0.6375 1 P P4 4 0.0568 0.7167 0.0187 1 P P5 4 0.1270 0.7424 0.6243 1 P P6 4 0.2931 0.6489 0.1215 1 P P7 4 0.3098 0.3724 0.7729 1 O O8 4 0.0387 0.5561 0.9751 1 O O9 4 0.0574 0.1801 0.0956 1 O O10 4 0.0895 0.2562 0.8977 1 O O11 4 0.0977 0.5833 0.6679 1 O O12 4 0.1165 0.1937 0.2502 1 O O13 4 0.1386 0.2116 0.5426 1 O O14 4 0.1524 0.7732 0.1575 1 O O15 4 0.1609 0.5329 0.7914 1 O O16 4 0.1684 0.5910 0.0669 1 O O17 4 0.2019 0.2216 0.7364 1 O O18 4 0.2218 0.4690 0.3535 1 O O19 4 0.2559 0.6235 0.5788 1 O O20 4 0.3483 0.4539 0.1475 1 O O21 4 0.4599 0.5034 0.5004 1 ]
5.4171062419295
Ricci_MP
Ca2P2O7
13.8365
13.6781
13.6094
13.577
mp-3531
1
240280755678956.9
608039998246839.9
1008201802700760.4
1571464943788712.8
data_[Ca16P16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_1] _cell_length_a [6.7724] _cell_length_b [6.7724] _cell_length_c [24.5046] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [76] _chemical_formula_structural [Ca2P2O7] _chemical_formula_sum '[Ca16 P16 O56]' _cell_volume [1123.9138] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1100 0.6301 0.8846 1 Ca Ca1 4 0.1396 0.2303 0.0002 1 Ca Ca2 4 0.1600 0.5517 0.2419 1 Ca Ca3 4 0.2019 0.2598 0.6375 1 P P4 4 0.0568 0.7167 0.0187 1 P P5 4 0.1270 0.7424 0.6243 1 P P6 4 0.2931 0.6489 0.1215 1 P P7 4 0.3098 0.3724 0.7729 1 O O8 4 0.0387 0.5561 0.9751 1 O O9 4 0.0574 0.1801 0.0956 1 O O10 4 0.0895 0.2562 0.8977 1 O O11 4 0.0977 0.5833 0.6679 1 O O12 4 0.1165 0.1937 0.2502 1 O O13 4 0.1386 0.2116 0.5426 1 O O14 4 0.1524 0.7732 0.1575 1 O O15 4 0.1609 0.5329 0.7914 1 O O16 4 0.1684 0.5910 0.0669 1 O O17 4 0.2019 0.2216 0.7364 1 O O18 4 0.2218 0.4690 0.3535 1 O O19 4 0.2559 0.6235 0.5788 1 O O20 4 0.3483 0.4539 0.1475 1 O O21 4 0.4599 0.5034 0.5004 1 ]
5.4171062419295
Ricci_MP
Ca2P2O7
14.3807
14.7839
15.0035
15.1963
mp-3534
0
852601177974815.0
306994694761569.94
10055860655162.389
302866738259482.2
data_[Ge2Sb2Te5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2648] _cell_length_b [4.2648] _cell_length_c [17.9991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ge2Sb2Te5] _chemical_formula_sum '[Ge2 Sb2 Te5]' _cell_volume [283.5211] _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 [ Ge Ge0 2 0.0000 0.0000 0.3323 1 Sb Sb1 2 0.3333 0.6667 0.1127 1 Te Te2 2 0.3333 0.6667 0.4110 1 Te Te3 2 0.3333 0.6667 0.7901 1 Te Te4 1 0.0000 0.0000 0.0000 1 ]
0.04400080770162
Ricci_MP
Ge2Sb2Te5
14.9307
14.4871
13.0024
14.4813
mp-3534
1
2657041332628866.5
2964478587712699.5
2521503849406227.5
2214649073855812.0
data_[Ge2Sb2Te5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.2648] _cell_length_b [4.2648] _cell_length_c [17.9991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Ge2Sb2Te5] _chemical_formula_sum '[Ge2 Sb2 Te5]' _cell_volume [283.5211] _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 [ Ge Ge0 2 0.0000 0.0000 0.3323 1 Sb Sb1 2 0.3333 0.6667 0.1127 1 Te Te2 2 0.3333 0.6667 0.4110 1 Te Te3 2 0.3333 0.6667 0.7901 1 Te Te4 1 0.0000 0.0000 0.0000 1 ]
0.04400080770162
Ricci_MP
Ge2Sb2Te5
15.4244
15.4719
15.4017
15.3453
mp-3536
0
1357507051630809.0
1435885294145318.8
1412061763635493.8
1346589548235729.0
data_[Mg8Al16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.1707] _cell_length_b [8.1707] _cell_length_c [8.1707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [MgAl2O4] _chemical_formula_sum '[Mg8 Al16 O32]' _cell_volume [545.4855] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.0000 0.0000 0.0000 1 Al Al1 16 0.1250 0.1250 0.6250 1 O O2 32 0.1114 0.1114 0.3886 1 ]
5.11110062473187
Ricci_MP
MgAl2O4
15.1327
15.1571
15.1499
15.1292
mp-3536
1
192442335208721.4
498155333393911.25
871610930409405.5
1471992177834579.2
data_[Mg8Al16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.1707] _cell_length_b [8.1707] _cell_length_c [8.1707] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [MgAl2O4] _chemical_formula_sum '[Mg8 Al16 O32]' _cell_volume [545.4855] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.0000 0.0000 0.0000 1 Al Al1 16 0.1250 0.1250 0.6250 1 O O2 32 0.1114 0.1114 0.3886 1 ]
5.11110062473187
Ricci_MP
MgAl2O4
14.2843
14.6974
14.9403
15.1679
mp-3538
0
604680819699612.2
561200218401470.9
487569629701653.7
406651750999419.1
data_[Hg48Te16O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [13.8965] _cell_length_b [13.8965] _cell_length_c [13.8965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [206] _chemical_formula_structural [Hg3TeO6] _chemical_formula_sum '[Hg48 Te16 O96]' _cell_volume [2683.6140] _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 [ Hg Hg0 48 0.0473 0.8748 0.8000 1 Te Te1 8 0.0000 0.0000 0.0000 1 Te Te2 8 0.2500 0.2500 0.2500 1 O O3 48 0.0017 0.0035 0.3580 1 O O4 48 0.1077 0.2485 0.2521 1 ]
1.16090566392725
Ricci_MP
Hg3TeO6
14.7815
14.7491
14.688
14.6092
mp-3538
1
328882176827385.5
844485096062983.4
1359697431563897.0
1947054340892390.8
data_[Hg48Te16O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [13.8965] _cell_length_b [13.8965] _cell_length_c [13.8965] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [206] _chemical_formula_structural [Hg3TeO6] _chemical_formula_sum '[Hg48 Te16 O96]' _cell_volume [2683.6140] _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 [ Hg Hg0 48 0.0473 0.8748 0.8000 1 Te Te1 8 0.0000 0.0000 0.0000 1 Te Te2 8 0.2500 0.2500 0.2500 1 O O3 48 0.0017 0.0035 0.3580 1 O O4 48 0.1077 0.2485 0.2521 1 ]
1.16090566392725
Ricci_MP
Hg3TeO6
14.517
14.9266
15.1334
15.2894
mp-3539
0
57857280434189.15
101135996154530.58
87167852141621.94
9659150332928.443
data_[Nb4Ga4Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9909] _cell_length_b [5.9909] _cell_length_c [5.9909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbGaNi2] _chemical_formula_sum '[Nb4 Ga4 Ni8]' _cell_volume [215.0211] _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 [ Nb Nb0 4 0.0000 0.0000 0.5000 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Ni Ni2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
NbGaNi2
13.7624
14.0049
13.9404
12.9849
mp-3539
1
58024646707121.4
101711653535931.14
87821816666683.14
9278054998594.674
data_[Nb4Ga4Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Ga 1.8100 1.3000 0.7600 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9909] _cell_length_b [5.9909] _cell_length_c [5.9909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbGaNi2] _chemical_formula_sum '[Nb4 Ga4 Ni8]' _cell_volume [215.0211] _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 [ Nb Nb0 4 0.0000 0.0000 0.5000 1 Ga Ga1 4 0.0000 0.0000 0.0000 1 Ni Ni2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
NbGaNi2
13.7636
14.0074
13.9436
12.9675
mp-3540
0
1394961800008882.5
1315638876753806.5
1208550488261259.8
1080783161248942.4
data_[Li16Sn8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.3579] _cell_length_b [9.3090] _cell_length_c [10.1534] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3520] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li2SnO3] _chemical_formula_sum '[Li16 Sn8 O24]' _cell_volume [498.1771] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2372 0.0784 0.9991 1 Li Li1 4 0.0000 0.0849 0.2500 1 Li Li2 4 0.2500 0.2500 0.5000 1 Sn Sn3 4 0.0000 0.2503 0.7500 1 Sn Sn4 4 0.0000 0.4172 0.2500 1 O O5 8 0.1101 0.5831 0.1329 1 O O6 8 0.1345 0.0926 0.6303 1 O O7 8 0.1361 0.2598 0.1330 1 ]
3.1254995501596
Ricci_MP
Li2SnO3
15.1446
15.1191
15.0823
15.0337
mp-3540
1
217986228072705.4
545082118225228.5
924752649747678.4
1488015282286788.0
data_[Li16Sn8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.3579] _cell_length_b [9.3090] _cell_length_c [10.1534] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3520] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li2SnO3] _chemical_formula_sum '[Li16 Sn8 O24]' _cell_volume [498.1771] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2372 0.0784 0.9991 1 Li Li1 4 0.0000 0.0849 0.2500 1 Li Li2 4 0.2500 0.2500 0.5000 1 Sn Sn3 4 0.0000 0.2503 0.7500 1 Sn Sn4 4 0.0000 0.4172 0.2500 1 O O5 8 0.1101 0.5831 0.1329 1 O O6 8 0.1345 0.0926 0.6303 1 O O7 8 0.1361 0.2598 0.1330 1 ]
3.1254995501596
Ricci_MP
Li2SnO3
14.3384
14.7365
14.966
15.1726
mp-3541
0
283480668135175.2
1600297477949672.0
3971460390799033.5
7253848059474323.0
data_[Ce4Ni4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2235] _cell_length_b [16.6112] _cell_length_c [4.2261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CeNiGe2] _chemical_formula_sum '[Ce4 Ni4 Ge8]' _cell_volume [296.4858] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.1082 0.2500 1 Ni Ni1 4 0.0000 0.3187 0.2500 1 Ge Ge2 4 0.0000 0.2498 0.7500 1 Ge Ge3 4 0.0000 0.4581 0.2500 1 ]
0.0
Ricci_MP
CeNiGe2
14.4525
15.2042
15.599
15.8606
mp-3541
1
267665231346842.38
1536298779778393.0
3901322093463248.0
7218410710616371.0
data_[Ce4Ni4Ge8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2235] _cell_length_b [16.6112] _cell_length_c [4.2261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CeNiGe2] _chemical_formula_sum '[Ce4 Ni4 Ge8]' _cell_volume [296.4858] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.1082 0.2500 1 Ni Ni1 4 0.0000 0.3187 0.2500 1 Ge Ge2 4 0.0000 0.2498 0.7500 1 Ge Ge3 4 0.0000 0.4581 0.2500 1 ]
0.0
Ricci_MP
CeNiGe2
14.4276
15.1865
15.5912
15.8584
mp-3545
0
15352372191521.385
95533766030977.44
237128495190993.56
611830834339525.9
data_[Ce8Mg8Si16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.1904] _cell_length_b [4.1904] _cell_length_c [37.0702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [CeMgSi2] _chemical_formula_sum '[Ce8 Mg8 Si16]' _cell_volume [650.9464] _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 8 0.0000 0.0000 0.0781 1 Mg Mg1 8 0.0000 0.0000 0.2499 1 Si Si2 8 0.0000 0.0000 0.3893 1 Si Si3 8 0.0000 0.0000 0.4517 1 ]
0.0
Ricci_MP
CeMgSi2
13.1862
13.9802
14.375
14.7866
mp-3545
1
12035523900965.129
94530770793874.69
238160728707688.28
610553430155050.1
data_[Ce8Mg8Si16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.1904] _cell_length_b [4.1904] _cell_length_c [37.0702] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [CeMgSi2] _chemical_formula_sum '[Ce8 Mg8 Si16]' _cell_volume [650.9464] _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 8 0.0000 0.0000 0.0781 1 Mg Mg1 8 0.0000 0.0000 0.2499 1 Si Si2 8 0.0000 0.0000 0.3893 1 Si Si3 8 0.0000 0.0000 0.4517 1 ]
0.0
Ricci_MP
CeMgSi2
13.0805
13.9756
14.3769
14.7857
mp-3547
0
897843497104695.5
1195958846412614.2
1317449414398902.8
1340015384193299.2
data_[Mg4Si4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [4.9810] _cell_length_b [6.9789] _cell_length_c [4.8309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MgSiO3] _chemical_formula_sum '[Mg4 Si4 O12]' _cell_volume [167.9316] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0561 0.2500 0.9854 1 Si Si1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2018 0.5534 0.1966 1 O O3 4 0.0346 0.7500 0.6032 1 ]
5.41499735968035
Ricci_MP
MgSiO3
14.9532
15.0777
15.1197
15.1271
mp-3547
1
211218290203187.9
534515526097228.94
912527627480454.0
1490535583568279.8
data_[Mg4Si4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [4.9810] _cell_length_b [6.9789] _cell_length_c [4.8309] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MgSiO3] _chemical_formula_sum '[Mg4 Si4 O12]' _cell_volume [167.9316] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0561 0.2500 0.9854 1 Si Si1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2018 0.5534 0.1966 1 O O3 4 0.0346 0.7500 0.6032 1 ]
5.41499735968035
Ricci_MP
MgSiO3
14.3247
14.728
14.9602
15.1733
mp-3551
0
820432035111906.9
1798729172630168.2
2759877588587524.0
3853251782164076.0
data_[Tb2Ag2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-42_1m] _cell_length_a [7.1332] _cell_length_b [7.1332] _cell_length_c [4.7569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [113] _chemical_formula_structural [TbAgTe2] _chemical_formula_sum '[Tb2 Ag2 Te4]' _cell_volume [242.0427] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.8093 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Te Te2 4 0.2019 0.2981 0.2901 1 ]
0.92630271797826
Ricci_MP
TbAgTe2
14.914
15.255
15.4409
15.5858
mp-3551
1
681771451633496.9
1538150341385161.2
2358364872114750.5
3354502940834738.0
data_[Tb2Ag2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P-42_1m] _cell_length_a [7.1332] _cell_length_b [7.1332] _cell_length_c [4.7569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [113] _chemical_formula_structural [TbAgTe2] _chemical_formula_sum '[Tb2 Ag2 Te4]' _cell_volume [242.0427] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 2 0.0000 0.5000 0.8093 1 Ag Ag1 2 0.0000 0.0000 0.0000 1 Te Te2 4 0.2019 0.2981 0.2901 1 ]
0.92630271797826
Ricci_MP
TbAgTe2
14.8336
15.187
15.3726
15.5256
mp-3552
0
646179562254425.4
586738032478182.5
522282856219391.7
452068607485872.56
data_[Li8Si8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [5.7276] _cell_length_b [4.8544] _cell_length_c [14.7937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Li2Si2O5] _chemical_formula_sum '[Li8 Si8 O20]' _cell_volume [411.3249] _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 0.0988 0.1908 0.4486 1 Si Si1 8 0.0941 0.3058 0.6482 1 O O2 8 0.0761 0.2106 0.9316 1 O O3 8 0.1506 0.3589 0.1386 1 O O4 4 0.0000 0.2438 0.7500 1 ]
5.24000095007669
Ricci_MP
Li2Si2O5
14.8104
14.7684
14.7179
14.6552
mp-3552
1
267205132766522.25
627584235536129.6
1038833255673350.6
1658671761780279.2
data_[Li8Si8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [5.7276] _cell_length_b [4.8544] _cell_length_c [14.7937] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Li2Si2O5] _chemical_formula_sum '[Li8 Si8 O20]' _cell_volume [411.3249] _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 0.0988 0.1908 0.4486 1 Si Si1 8 0.0941 0.3058 0.6482 1 O O2 8 0.0761 0.2106 0.9316 1 O O3 8 0.1506 0.3589 0.1386 1 O O4 4 0.0000 0.2438 0.7500 1 ]
5.24000095007669
Ricci_MP
Li2Si2O5
14.4268
14.7977
15.0165
15.2198
mp-3553
0
910386963121590.8
580889621426278.5
211938493425191.6
31555719477800.668
data_[K2Te2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.7591] _cell_length_b [4.7591] _cell_length_c [10.0785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [KTeAu] _chemical_formula_sum '[K2 Te2 Au2]' _cell_volume [197.6865] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Te Te1 2 0.3333 0.6667 0.7500 1 Au Au2 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
KTeAu
14.9592
14.7641
14.3262
13.4991
mp-3553
1
345689390434721.06
973799388917029.0
1309406075989714.5
1360655485056401.2
data_[K2Te2Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.7591] _cell_length_b [4.7591] _cell_length_c [10.0785] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [KTeAu] _chemical_formula_sum '[K2 Te2 Au2]' _cell_volume [197.6865] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.0000 0.0000 1 Te Te1 2 0.3333 0.6667 0.7500 1 Au Au2 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
KTeAu
14.5387
14.9885
15.1171
15.1337
mp-3555
0
23628857161010.844
90309309737080.58
237876122660463.25
641963789807415.6
data_[La4Si4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [6.4319] _cell_length_b [6.4319] _cell_length_c [6.4319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [LaSiIr] _chemical_formula_sum '[La4 Si4 Ir4]' _cell_volume [266.0842] _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 0.1348 0.8652 0.3652 1 Si Si1 4 0.1596 0.6596 0.8404 1 Ir Ir2 4 0.0734 0.4266 0.5734 1 ]
0.0
Ricci_MP
LaSiIr
13.3734
13.9557
14.3764
14.8075
mp-3555
1
18639362935948.52
73966514006170.42
206733784769356.1
596444855311837.6
data_[La4Si4Ir4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [6.4319] _cell_length_b [6.4319] _cell_length_c [6.4319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [LaSiIr] _chemical_formula_sum '[La4 Si4 Ir4]' _cell_volume [266.0842] _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 0.1348 0.8652 0.3652 1 Si Si1 4 0.1596 0.6596 0.8404 1 Ir Ir2 4 0.0734 0.4266 0.5734 1 ]
0.0
Ricci_MP
LaSiIr
13.2704
13.869
14.3154
14.7756