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c-bone
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ricci_pf

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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-4767
0
535914035324306.06
1832689354613035.2
3703572524491655.0
6469510512271885.0
data_[Ce2Si4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1980] _cell_length_b [4.1980] _cell_length_c [9.7811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(SiOs)2] _chemical_formula_sum '[Ce2 Si4 Os4]' _cell_volume [172.3771] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3709 1 Os Os2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Ce(SiOs)2
14.7291
15.2631
15.5686
15.8109
mp-4767
1
539850842012445.94
1836106745029293.5
3709031813782573.0
6488118794973296.0
data_[Ce2Si4Os4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1980] _cell_length_b [4.1980] _cell_length_c [9.7811] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(SiOs)2] _chemical_formula_sum '[Ce2 Si4 Os4]' _cell_volume [172.3771] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3709 1 Os Os2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Ce(SiOs)2
14.7323
15.2639
15.5693
15.8121
mp-4769
0
613540962194604.9
672041454804253.9
643394433747527.9
586845867112831.1
data_[Si4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.8155] _cell_length_b [6.4004] _cell_length_c [14.9808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0212] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SiP2O7] _chemical_formula_sum '[Si4 P8 O28]' _cell_volume [461.7264] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.2504 0.5852 0.6350 1 P P1 4 0.2531 0.6891 0.4271 1 P P2 4 0.2608 0.1030 0.3312 1 O O3 4 0.0449 0.2456 0.8662 1 O O4 4 0.0480 0.1305 0.0931 1 O O5 4 0.1704 0.5103 0.7469 1 O O6 4 0.2831 0.5658 0.9101 1 O O7 4 0.3320 0.6686 0.5248 1 O O8 4 0.4534 0.7027 0.1777 1 O O9 4 0.4578 0.5811 0.3646 1 ]
5.806705230345051
Ricci_MP
SiP2O7
14.7878
14.8274
14.8085
14.7685
mp-4769
1
274291156306884.75
634194332693426.6
1038303578479716.6
1639205225829002.2
data_[Si4P8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.8155] _cell_length_b [6.4004] _cell_length_c [14.9808] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0212] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SiP2O7] _chemical_formula_sum '[Si4 P8 O28]' _cell_volume [461.7264] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.2504 0.5852 0.6350 1 P P1 4 0.2531 0.6891 0.4271 1 P P2 4 0.2608 0.1030 0.3312 1 O O3 4 0.0449 0.2456 0.8662 1 O O4 4 0.0480 0.1305 0.0931 1 O O5 4 0.1704 0.5103 0.7469 1 O O6 4 0.2831 0.5658 0.9101 1 O O7 4 0.3320 0.6686 0.5248 1 O O8 4 0.4534 0.7027 0.1777 1 O O9 4 0.4578 0.5811 0.3646 1 ]
5.806705230345051
Ricci_MP
SiP2O7
14.4382
14.8022
15.0163
15.2146
mp-4770
0
555449272460747.5
529990603212624.8
482018431344420.06
416363678263621.25
data_[Na16S8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.9342] _cell_length_b [9.9550] _cell_length_c [12.4625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Na2SO4] _chemical_formula_sum '[Na16 S8 O32]' _cell_volume [736.2198] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 16 0.0000 0.1852 0.0000 1 S S1 8 0.0000 0.0000 0.5000 1 O O2 32 0.1044 0.1614 0.8177 1 ]
4.983996250721811
Ricci_MP
Na2SO4
14.7446
14.7243
14.6831
14.6195
mp-4770
1
259615415238619.56
631767747313181.9
1049801071504210.6
1668617273062069.2
data_[Na16S8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [5.9342] _cell_length_b [9.9550] _cell_length_c [12.4625] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Na2SO4] _chemical_formula_sum '[Na16 S8 O32]' _cell_volume [736.2198] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 16 0.0000 0.1852 0.0000 1 S S1 8 0.0000 0.0000 0.5000 1 O O2 32 0.1044 0.1614 0.8177 1 ]
4.983996250721811
Ricci_MP
Na2SO4
14.4143
14.8006
15.0211
15.2224
mp-4779
0
379358423945106.0
307121853704810.94
251149751735855.4
193328591730584.5
data_[Li16B32O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1cd] _cell_length_a [9.5853] _cell_length_b [9.5853] _cell_length_c [10.8061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [110] _chemical_formula_structural [Li2B4O7] _chemical_formula_sum '[Li16 B32 O56]' _cell_volume [992.8505] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 16 0.1648 0.3194 0.4123 1 B B1 16 0.0474 0.3866 0.6651 1 B B2 16 0.0790 0.1689 0.7977 1 O O3 16 0.0630 0.8460 0.8187 1 O O4 16 0.0743 0.3259 0.0944 1 O O5 16 0.1275 0.7212 0.2299 1 O O6 8 0.0000 0.0000 0.4919 1 ]
5.667995201118701
Ricci_MP
Li2B4O7
14.579
14.4873
14.3999
14.2863
mp-4779
1
328422333818198.25
727592212908091.5
1129627586245529.8
1667036774908493.2
data_[Li16B32O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1cd] _cell_length_a [9.5853] _cell_length_b [9.5853] _cell_length_c [10.8061] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [110] _chemical_formula_structural [Li2B4O7] _chemical_formula_sum '[Li16 B32 O56]' _cell_volume [992.8505] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 16 0.1648 0.3194 0.4123 1 B B1 16 0.0474 0.3866 0.6651 1 B B2 16 0.0790 0.1689 0.7977 1 O O3 16 0.0630 0.8460 0.8187 1 O O4 16 0.0743 0.3259 0.0944 1 O O5 16 0.1275 0.7212 0.2299 1 O O6 8 0.0000 0.0000 0.4919 1 ]
5.667995201118701
Ricci_MP
Li2B4O7
14.5164
14.8619
15.0529
15.2219
mp-4782
0
563389012252743.6
554056170347097.0
520000577130870.06
468846232257395.0
data_[Ca3Sn3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.8660] _cell_length_b [5.8660] _cell_length_c [14.8198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CaSnF6] _chemical_formula_sum '[Ca3 Sn3 F18]' _cell_volume [441.6314] _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 3 0.0000 0.0000 0.0000 1 Sn Sn1 3 -0.0000 0.0000 0.5000 1 F F2 18 0.0227 0.4399 0.2447 1 ]
5.40680673313849
Ricci_MP
CaSnF6
14.7508
14.7436
14.716
14.671
mp-4782
1
347797325962113.5
739431009997466.2
1098698816491478.0
1506134005562418.2
data_[Ca3Sn3F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Sn 1.9600 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [5.8660] _cell_length_b [5.8660] _cell_length_c [14.8198] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [CaSnF6] _chemical_formula_sum '[Ca3 Sn3 F18]' _cell_volume [441.6314] _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 3 0.0000 0.0000 0.0000 1 Sn Sn1 3 -0.0000 0.0000 0.5000 1 F F2 18 0.0227 0.4399 0.2447 1 ]
5.40680673313849
Ricci_MP
CaSnF6
14.5413
14.8689
15.0409
15.1779
mp-4784
0
1399147019746503.2
1659679357884111.2
1774101823177196.0
1829590285605148.0
data_[Ca4Pt4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.1901] _cell_length_b [10.0026] _cell_length_c [7.4439] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaPtO3] _chemical_formula_sum '[Ca4 Pt4 O12]' _cell_volume [237.5302] _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 0.2510 0.2500 1 Pt Pt1 4 0.0000 0.0000 0.0000 1 O O2 8 0.0000 0.3718 0.5463 1 O O3 4 0.0000 0.0841 0.7500 1 ]
1.27309819958203
Ricci_MP
CaPtO3
15.1459
15.22
15.249
15.2624
mp-4784
1
1802494345528788.8
2362883941329580.0
2609627324925855.0
2711846023004159.0
data_[Ca4Pt4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [3.1901] _cell_length_b [10.0026] _cell_length_c [7.4439] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CaPtO3] _chemical_formula_sum '[Ca4 Pt4 O12]' _cell_volume [237.5302] _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 0.2510 0.2500 1 Pt Pt1 4 0.0000 0.0000 0.0000 1 O O2 8 0.0000 0.3718 0.5463 1 O O3 4 0.0000 0.0841 0.7500 1 ]
1.27309819958203
Ricci_MP
CaPtO3
15.2559
15.3734
15.4166
15.4333
mp-4788
0
330780002000123.6
434685782377500.3
276384950377902.97
68691566961394.54
data_[K8Os16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.2215] _cell_length_b [10.2215] _cell_length_c [10.2215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [K(OsO3)2] _chemical_formula_sum '[K8 Os16 O48]' _cell_volume [1067.9221] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.0000 0.0000 0.5000 1 Os Os1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.1907 1 ]
0.0
Ricci_MP
K(OsO3)2
14.5195
14.6382
14.4415
13.8369
mp-4788
1
210160764102139.47
340537641884971.6
234883705150739.28
59792016051621.21
data_[K8Os16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Os 2.2000 1.3000 0.6730 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.2215] _cell_length_b [10.2215] _cell_length_c [10.2215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [K(OsO3)2] _chemical_formula_sum '[K8 Os16 O48]' _cell_volume [1067.9221] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.0000 0.0000 0.5000 1 Os Os1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.1907 1 ]
0.0
Ricci_MP
K(OsO3)2
14.3226
14.5322
14.3709
13.7766
mp-4789
0
590973754615368.0
1027228816393232.0
1214926763373658.2
736060459342199.6
data_[Pr4Rh4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9170] _cell_length_b [7.8922] _cell_length_c [5.4447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PrRhO3] _chemical_formula_sum '[Pr4 Rh4 O12]' _cell_volume [254.2544] _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 [ Pr Pr0 4 0.0768 0.7500 0.0249 1 Rh Rh1 4 0.0000 0.0000 0.5000 1 O O2 8 0.1963 0.0537 0.8147 1 O O3 4 0.0351 0.2500 0.3889 1 ]
0.60130355484635
Ricci_MP
PrRhO3
14.7716
15.0117
15.0846
14.8669
mp-4789
1
1054500914510223.4
1497725158606783.5
1813171783272215.2
1789599053421612.0
data_[Pr4Rh4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9170] _cell_length_b [7.8922] _cell_length_c [5.4447] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PrRhO3] _chemical_formula_sum '[Pr4 Rh4 O12]' _cell_volume [254.2544] _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 [ Pr Pr0 4 0.0768 0.7500 0.0249 1 Rh Rh1 4 0.0000 0.0000 0.5000 1 O O2 8 0.1963 0.0537 0.8147 1 O O3 4 0.0351 0.2500 0.3889 1 ]
0.60130355484635
Ricci_MP
PrRhO3
15.023
15.1754
15.2584
15.2528
mp-4790
0
3082713697843802.5
3317981071987550.5
3292518595718378.0
3089822156048688.0
data_[Th4Ge4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.3061] _cell_length_b [7.3061] _cell_length_c [6.6009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [ThGeO4] _chemical_formula_sum '[Th4 Ge4 O16]' _cell_volume [352.3519] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.0000 0.5000 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 O O2 16 0.0000 0.1820 0.8213 1 ]
3.8968062256713
Ricci_MP
ThGeO4
15.4889
15.5209
15.5175
15.4899
mp-4790
1
276065080300696.75
641737629033327.6
1033320823919256.4
1577532531439035.2
data_[Th4Ge4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.3061] _cell_length_b [7.3061] _cell_length_c [6.6009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [ThGeO4] _chemical_formula_sum '[Th4 Ge4 O16]' _cell_volume [352.3519] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 4 0.0000 0.0000 0.5000 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 O O2 16 0.0000 0.1820 0.8213 1 ]
3.8968062256713
Ricci_MP
ThGeO4
14.441
14.8074
15.0142
15.198
mp-4793
0
227673814626348.0
474984518527300.8
817816294399996.9
1551791095591019.8
data_[U2Si4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0615] _cell_length_b [4.0615] _cell_length_c [10.3681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [U(SiPd)2] _chemical_formula_sum '[U2 Si4 Pd4]' _cell_volume [171.0315] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3888 1 Pd Pd2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
U(SiPd)2
14.3573
14.6767
14.9127
15.1908
mp-4793
1
229623921239044.47
475872093836988.3
815525013483629.4
1541856943353283.8
data_[U2Si4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0615] _cell_length_b [4.0615] _cell_length_c [10.3681] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [U(SiPd)2] _chemical_formula_sum '[U2 Si4 Pd4]' _cell_volume [171.0315] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3888 1 Pd Pd2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
U(SiPd)2
14.361
14.6775
14.9114
15.188
mp-4798
0
352152483930001.6
687400837634840.9
827495025549588.6
1205764129277004.2
data_[Sc2Al6C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3616] _cell_length_b [3.3616] _cell_length_c [16.7896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Sc(AlC)3] _chemical_formula_sum '[Sc2 Al6 C6]' _cell_volume [164.3121] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Al Al1 4 0.3333 0.6667 0.1291 1 Al Al2 2 0.3333 0.6667 0.7500 1 C C3 4 0.3333 0.6667 0.5866 1 C C4 2 0.3333 0.6667 0.2500 1 ]
0.03590542100327
Ricci_MP
Sc(AlC)3
14.5467
14.8372
14.9178
15.0813
mp-4798
1
1273452660075591.0
2170192403043942.8
2850712829323166.5
3752064929032103.0
data_[Sc2Al6C6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3616] _cell_length_b [3.3616] _cell_length_c [16.7896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Sc(AlC)3] _chemical_formula_sum '[Sc2 Al6 C6]' _cell_volume [164.3121] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 2 0.0000 0.0000 0.0000 1 Al Al1 4 0.3333 0.6667 0.1291 1 Al Al2 2 0.3333 0.6667 0.7500 1 C C3 4 0.3333 0.6667 0.5866 1 C C4 2 0.3333 0.6667 0.2500 1 ]
0.03590542100327
Ricci_MP
Sc(AlC)3
15.105
15.3365
15.455
15.5743
mp-4800
0
678130588630265.8
811226372365150.6
879544366274040.0
1742136554796484.8
data_[Ca22C4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [14.5702] _cell_length_b [14.5702] _cell_length_c [3.6138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Ca11(CN5)2] _chemical_formula_sum '[Ca22 C4 N20]' _cell_volume [767.1720] _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 8 0.0196 0.2048 0.5000 1 Ca Ca1 8 0.1063 0.6183 0.5000 1 Ca Ca2 4 0.1673 0.8327 0.0000 1 Ca Ca3 2 0.0000 0.0000 0.0000 1 C C4 4 0.1842 0.1842 0.0000 1 N N5 8 0.0280 0.6888 0.0000 1 N N6 4 0.0898 0.9102 0.5000 1 N N7 4 0.1237 0.1237 0.0000 1 N N8 4 0.2442 0.2442 0.0000 1 ]
0.77560607416158
Ricci_MP
Ca11(CN5)2
14.8313
14.9091
14.9443
15.2411
mp-4800
1
220055031595467.7
481620580176386.0
739208648329385.4
1019169938643344.0
data_[Ca22C4N20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [14.5702] _cell_length_b [14.5702] _cell_length_c [3.6138] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [Ca11(CN5)2] _chemical_formula_sum '[Ca22 C4 N20]' _cell_volume [767.1720] _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 8 0.0196 0.2048 0.5000 1 Ca Ca1 8 0.1063 0.6183 0.5000 1 Ca Ca2 4 0.1673 0.8327 0.0000 1 Ca Ca3 2 0.0000 0.0000 0.0000 1 C C4 4 0.1842 0.1842 0.0000 1 N N5 8 0.0280 0.6888 0.0000 1 N N6 4 0.0898 0.9102 0.5000 1 N N7 4 0.1237 0.1237 0.0000 1 N N8 4 0.2442 0.2442 0.0000 1 ]
0.77560607416158
Ricci_MP
Ca11(CN5)2
14.3425
14.6827
14.8688
15.0082
mp-4802
0
3814767167729.015
11440649114258.51
6705886535872.519
50242090745.663086
data_[La8Re12O38] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I23] _cell_length_a [9.1497] _cell_length_b [9.1497] _cell_length_c [9.1497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [197] _chemical_formula_structural [La4Re6O19] _chemical_formula_sum '[La8 Re12 O38]' _cell_volume [765.9895] _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 8 0.1565 0.1565 0.8435 1 Re Re1 12 0.0000 0.1328 0.5000 1 O O2 24 0.0128 0.2835 0.3433 1 O O3 12 0.0000 0.0000 0.3214 1 O O4 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
La4Re6O19
12.5815
13.0585
12.8265
10.7011
mp-4802
1
71666815094536.88
108892366487352.58
61370477643410.086
9796275679931.258
data_[La8Re12O38] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Re 1.9000 1.3500 0.7125 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I23] _cell_length_a [9.1497] _cell_length_b [9.1497] _cell_length_c [9.1497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [197] _chemical_formula_structural [La4Re6O19] _chemical_formula_sum '[La8 Re12 O38]' _cell_volume [765.9895] _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 8 0.1565 0.1565 0.8435 1 Re Re1 12 0.0000 0.1328 0.5000 1 O O2 24 0.0128 0.2835 0.3433 1 O O3 12 0.0000 0.0000 0.3214 1 O O4 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
La4Re6O19
13.8553
14.037
13.788
12.9911
mp-4804
0
148509958405840.47
232454661618609.4
331705725651221.7
565102096414251.6
data_[Li8Te2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1835] _cell_length_b [5.2588] _cell_length_c [7.8583] _cell_angle_alpha [107.4734] _cell_angle_beta [102.1133] _cell_angle_gamma [101.8676] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li4TeO5] _chemical_formula_sum '[Li8 Te2 O10]' _cell_volume [191.3090] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.2261 0.3925 0.8874 1 Li Li1 2 0.2953 0.6153 0.6042 1 Li Li2 2 0.4219 0.8012 0.3173 1 Li Li3 1 0.0000 0.0000 0.5000 1 Li Li4 1 0.5000 0.0000 0.0000 1 Te Te5 2 0.1090 0.2097 0.2116 1 O O6 2 0.0509 0.5583 0.3293 1 O O7 2 0.1325 0.8321 0.0446 1 O O8 2 0.2179 0.9906 0.7504 1 O O9 2 0.3363 0.1807 0.4267 1 O O10 2 0.4238 0.3902 0.1531 1 ]
0.0
Ricci_MP
Li4TeO5
14.1718
14.3663
14.5208
14.7521
mp-4804
1
125152379923764.5
210590411094541.5
319094269803798.94
563098774486103.6
data_[Li8Te2O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1835] _cell_length_b [5.2588] _cell_length_c [7.8583] _cell_angle_alpha [107.4734] _cell_angle_beta [102.1133] _cell_angle_gamma [101.8676] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li4TeO5] _chemical_formula_sum '[Li8 Te2 O10]' _cell_volume [191.3090] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.2261 0.3925 0.8874 1 Li Li1 2 0.2953 0.6153 0.6042 1 Li Li2 2 0.4219 0.8012 0.3173 1 Li Li3 1 0.0000 0.0000 0.5000 1 Li Li4 1 0.5000 0.0000 0.0000 1 Te Te5 2 0.1090 0.2097 0.2116 1 O O6 2 0.0509 0.5583 0.3293 1 O O7 2 0.1325 0.8321 0.0446 1 O O8 2 0.2179 0.9906 0.7504 1 O O9 2 0.3363 0.1807 0.4267 1 O O10 2 0.4238 0.3902 0.1531 1 ]
0.0
Ricci_MP
Li4TeO5
14.0974
14.3234
14.5039
14.7506
mp-4805
0
756592071808427.6
1194859741940110.2
1509665919702725.8
1887890411301717.5
data_[Gd2S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8687] _cell_length_b [3.8687] _cell_length_c [6.6950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Gd2SO2] _chemical_formula_sum '[Gd2 S1 O2]' _cell_volume [86.7788] _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 [ Gd Gd0 2 0.3333 0.6667 0.7186 1 S S1 1 0.0000 0.0000 0.0000 1 O O2 2 0.3333 0.6667 0.3698 1 ]
2.0193976133263902
Ricci_MP
Gd2SO2
14.8789
15.0773
15.1789
15.276
mp-4805
1
237280933974406.5
316628415952528.94
274117691421739.12
189065824679222.0
data_[Gd2S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [3.8687] _cell_length_b [3.8687] _cell_length_c [6.6950] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Gd2SO2] _chemical_formula_sum '[Gd2 S1 O2]' _cell_volume [86.7788] _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 [ Gd Gd0 2 0.3333 0.6667 0.7186 1 S S1 1 0.0000 0.0000 0.0000 1 O O2 2 0.3333 0.6667 0.3698 1 ]
2.0193976133263902
Ricci_MP
Gd2SO2
14.3753
14.5005
14.4379
14.2766
mp-4807
0
549399047230206.2
76328723908651.06
38261729216918.95
316248251394890.25
data_[Ag4As4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.8534] _cell_length_b [7.2204] _cell_length_c [10.0120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [AgAsF7] _chemical_formula_sum '[Ag4 As4 F28]' _cell_volume [567.7291] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.1361 0.2500 0.2428 1 As As1 4 0.1997 0.7500 0.0599 1 F F2 8 0.1256 0.5753 0.1707 1 F F3 8 0.2328 0.0778 0.4420 1 F F4 4 0.0064 0.2500 0.0174 1 F F5 4 0.1008 0.2500 0.6347 1 F F6 4 0.1110 0.7500 0.6938 1 ]
0.00220412209266
Ricci_MP
AgAsF7
14.7399
13.8827
13.5828
14.5
mp-4807
1
217720315235804.38
260332902003112.38
358729537576609.06
501031797920439.4
data_[Ag4As4F28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 As 2.1800 1.1500 0.6600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.8534] _cell_length_b [7.2204] _cell_length_c [10.0120] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [AgAsF7] _chemical_formula_sum '[Ag4 As4 F28]' _cell_volume [567.7291] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 4 0.1361 0.2500 0.2428 1 As As1 4 0.1997 0.7500 0.0599 1 F F2 8 0.1256 0.5753 0.1707 1 F F3 8 0.2328 0.0778 0.4420 1 F F4 4 0.0064 0.2500 0.0174 1 F F5 4 0.1008 0.2500 0.6347 1 F F6 4 0.1110 0.7500 0.6938 1 ]
0.00220412209266
Ricci_MP
AgAsF7
14.3379
14.4155
14.5548
14.6999
mp-4808
0
238682136088012.38
525857268642117.94
695695490633053.9
595516733340017.6
data_[Nd2Ag2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.8227] _cell_length_b [4.8227] _cell_length_c [7.6760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [NdAgSn] _chemical_formula_sum '[Nd2 Ag2 Sn2]' _cell_volume [154.6159] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.2612 1 Ag Ag1 2 0.3333 0.6667 0.4580 1 Sn Sn2 2 0.3333 0.6667 0.0408 1 ]
0.0
Ricci_MP
NdAgSn
14.3778
14.7209
14.8424
14.7749
mp-4808
1
265133802079898.38
665835822350310.1
961981095727707.6
941101721080970.6
data_[Nd2Ag2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.8227] _cell_length_b [4.8227] _cell_length_c [7.6760] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [NdAgSn] _chemical_formula_sum '[Nd2 Ag2 Sn2]' _cell_volume [154.6159] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 2 0.0000 0.0000 0.2612 1 Ag Ag1 2 0.3333 0.6667 0.4580 1 Sn Sn2 2 0.3333 0.6667 0.0408 1 ]
0.0
Ricci_MP
NdAgSn
14.4235
14.8234
14.9832
14.9736
mp-4809
0
1793202406112890.0
2165025727353203.2
2195328492863719.2
2102403434994606.0
data_[Ga4Hg2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.6482] _cell_length_b [5.6482] _cell_length_c [10.4047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Ga2HgS4] _chemical_formula_sum '[Ga4 Hg2 S8]' _cell_volume [331.9286] _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 [ Ga Ga0 2 0.0000 0.0000 0.5000 1 Ga Ga1 2 0.0000 0.5000 0.7500 1 Hg Hg2 2 0.0000 0.0000 0.0000 1 S S3 8 0.2265 0.2307 0.6365 1 ]
1.56929411289813
Ricci_MP
Ga2HgS4
15.2536
15.3355
15.3415
15.3227
mp-4809
1
106752234238077.23
279094580168885.7
537248051625645.7
1077964029516760.4
data_[Ga4Hg2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-4] _cell_length_a [5.6482] _cell_length_b [5.6482] _cell_length_c [10.4047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [82] _chemical_formula_structural [Ga2HgS4] _chemical_formula_sum '[Ga4 Hg2 S8]' _cell_volume [331.9286] _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 [ Ga Ga0 2 0.0000 0.0000 0.5000 1 Ga Ga1 2 0.0000 0.5000 0.7500 1 Hg Hg2 2 0.0000 0.0000 0.0000 1 S S3 8 0.2265 0.2307 0.6365 1 ]
1.56929411289813
Ricci_MP
Ga2HgS4
14.0284
14.4458
14.7302
15.0326
mp-4812
0
916843078614876.0
895493360818166.5
834243251340661.0
755641280406904.1
data_[Zn8B12O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.5503] _cell_length_b [7.5503] _cell_length_c [7.5503] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Zn4B6O13] _chemical_formula_sum '[Zn8 B12 O26]' _cell_volume [430.4277] _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 [ Zn Zn0 8 0.1534 0.1534 0.8466 1 B B1 12 0.0000 0.2500 0.5000 1 O O2 24 0.0832 0.3595 0.3595 1 O O3 2 0.0000 0.0000 0.0000 1 ]
3.40780405201517
Ricci_MP
Zn4B6O13
14.9623
14.9521
14.9213
14.8783
mp-4812
1
279230199855334.9
631045191894856.8
972207078406458.4
1358369191102828.8
data_[Zn8B12O26] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [7.5503] _cell_length_b [7.5503] _cell_length_c [7.5503] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Zn4B6O13] _chemical_formula_sum '[Zn8 B12 O26]' _cell_volume [430.4277] _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 [ Zn Zn0 8 0.1534 0.1534 0.8466 1 B B1 12 0.0000 0.2500 0.5000 1 O O2 24 0.0832 0.3595 0.3595 1 O O3 2 0.0000 0.0000 0.0000 1 ]
3.40780405201517
Ricci_MP
Zn4B6O13
14.446
14.8001
14.9878
15.133
mp-4813
0
73038736375057.02
119136509792955.44
86396644938232.55
1402060566739.4172
data_[Nb4Al4Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9955] _cell_length_b [5.9955] _cell_length_c [5.9955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbAlNi2] _chemical_formula_sum '[Nb4 Al4 Ni8]' _cell_volume [215.5195] _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 Al Al1 4 0.0000 0.0000 0.0000 1 Ni Ni2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
NbAlNi2
13.8636
14.076
13.9365
12.1468
mp-4813
1
71575034128028.4
115174564375179.86
81416668371566.06
609681172509.0857
data_[Nb4Al4Ni8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9955] _cell_length_b [5.9955] _cell_length_c [5.9955] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbAlNi2] _chemical_formula_sum '[Nb4 Al4 Ni8]' _cell_volume [215.5195] _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 Al Al1 4 0.0000 0.0000 0.0000 1 Ni Ni2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
NbAlNi2
13.8548
14.0614
13.9107
11.7851
mp-4816
0
522496369052144.8
626420185468758.4
604998550421081.0
533467330212992.2
data_[La12Ga12S36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.4370] _cell_length_b [10.6139] _cell_length_c [12.9429] _cell_angle_alpha [90.0000] _cell_angle_beta [98.8442] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LaGaS3] _chemical_formula_sum '[La12 Ga12 S36]' _cell_volume [1416.7378] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0572 0.5306 0.8278 1 La La1 4 0.1861 0.1440 0.0585 1 La La2 4 0.4845 0.5528 0.8249 1 Ga Ga3 4 0.1986 0.7292 0.0764 1 Ga Ga4 4 0.2519 0.5814 0.3540 1 Ga Ga5 4 0.3133 0.2467 0.3311 1 S S6 4 0.0061 0.1622 0.4861 1 S S7 4 0.0589 0.5137 0.3916 1 S S8 4 0.1051 0.2333 0.2494 1 S S9 4 0.2474 0.5934 0.6741 1 S S10 4 0.2492 0.5490 0.1771 1 S S11 4 0.2933 0.7218 0.9238 1 S S12 4 0.3318 0.0881 0.4549 1 S S13 4 0.3954 0.0763 0.9177 1 S S14 4 0.4355 0.1899 0.2057 1 ]
2.2014009542740003
Ricci_MP
LaGaS3
14.7181
14.7969
14.7818
14.7271
mp-4816
1
390165970169530.06
345077538223012.8
282251598174113.2
207993640349854.1
data_[La12Ga12S36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [10.4370] _cell_length_b [10.6139] _cell_length_c [12.9429] _cell_angle_alpha [90.0000] _cell_angle_beta [98.8442] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LaGaS3] _chemical_formula_sum '[La12 Ga12 S36]' _cell_volume [1416.7378] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0572 0.5306 0.8278 1 La La1 4 0.1861 0.1440 0.0585 1 La La2 4 0.4845 0.5528 0.8249 1 Ga Ga3 4 0.1986 0.7292 0.0764 1 Ga Ga4 4 0.2519 0.5814 0.3540 1 Ga Ga5 4 0.3133 0.2467 0.3311 1 S S6 4 0.0061 0.1622 0.4861 1 S S7 4 0.0589 0.5137 0.3916 1 S S8 4 0.1051 0.2333 0.2494 1 S S9 4 0.2474 0.5934 0.6741 1 S S10 4 0.2492 0.5490 0.1771 1 S S11 4 0.2933 0.7218 0.9238 1 S S12 4 0.3318 0.0881 0.4549 1 S S13 4 0.3954 0.0763 0.9177 1 S S14 4 0.4355 0.1899 0.2057 1 ]
2.2014009542740003
Ricci_MP
LaGaS3
14.5912
14.5379
14.4506
14.3181
mp-4818
0
649786927182928.8
767261375985772.5
726493109353045.0
614417321087884.9
data_[Rb4Sb8S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2853] _cell_length_b [12.5557] _cell_length_c [11.1099] _cell_angle_alpha [90.0000] _cell_angle_beta [128.3550] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Rb2Sb4S7] _chemical_formula_sum '[Rb4 Sb8 S14]' _cell_volume [796.9232] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1414 0.5604 0.8484 1 Sb Sb1 4 0.3327 0.6544 0.5613 1 Sb Sb2 4 0.4015 0.1372 0.1497 1 S S3 4 0.1882 0.7326 0.1652 1 S S4 4 0.3228 0.2026 0.3214 1 S S5 4 0.3843 0.0326 0.7202 1 S S6 2 0.0000 0.0000 0.0000 1 ]
1.24930184439646
Ricci_MP
Rb2Sb4S7
14.8128
14.8849
14.8612
14.7885
mp-4818
1
378898598137625.8
897447762197219.1
1463191995900522.2
2135869162938490.5
data_[Rb4Sb8S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.2853] _cell_length_b [12.5557] _cell_length_c [11.1099] _cell_angle_alpha [90.0000] _cell_angle_beta [128.3550] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Rb2Sb4S7] _chemical_formula_sum '[Rb4 Sb8 S14]' _cell_volume [796.9232] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 4 0.1414 0.5604 0.8484 1 Sb Sb1 4 0.3327 0.6544 0.5613 1 Sb Sb2 4 0.4015 0.1372 0.1497 1 S S3 4 0.1882 0.7326 0.1652 1 S S4 4 0.3228 0.2026 0.3214 1 S S5 4 0.3843 0.0326 0.7202 1 S S6 2 0.0000 0.0000 0.0000 1 ]
1.24930184439646
Ricci_MP
Rb2Sb4S7
14.5785
14.953
15.1653
15.3296
mp-4819
0
840515254333929.5
1255749473213122.8
1402282630215775.8
1407405422289518.5
data_[Mg8Ge8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.7291] _cell_length_b [9.0639] _cell_length_c [5.2324] _cell_angle_alpha [90.0000] _cell_angle_beta [101.1364] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [MgGeO3] _chemical_formula_sum '[Mg8 Ge8 O24]' _cell_volume [452.7254] _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 0.0000 0.0935 0.7500 1 Mg Mg1 4 0.0000 0.2702 0.2500 1 Ge Ge2 8 0.2004 0.4052 0.7886 1 O O3 8 0.1152 0.0906 0.1319 1 O O4 8 0.1168 0.2575 0.6180 1 O O5 8 0.1398 0.4303 0.0964 1 ]
2.52610079218345
Ricci_MP
MgGeO3
14.9245
15.0989
15.1468
15.1484
mp-4819
1
175956066744729.84
465804838299370.3
823254755551646.0
1394622367657146.0
data_[Mg8Ge8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.7291] _cell_length_b [9.0639] _cell_length_c [5.2324] _cell_angle_alpha [90.0000] _cell_angle_beta [101.1364] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [MgGeO3] _chemical_formula_sum '[Mg8 Ge8 O24]' _cell_volume [452.7254] _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 0.0000 0.0935 0.7500 1 Mg Mg1 4 0.0000 0.2702 0.2500 1 Ge Ge2 8 0.2004 0.4052 0.7886 1 O O3 8 0.1152 0.0906 0.1319 1 O O4 8 0.1168 0.2575 0.6180 1 O O5 8 0.1398 0.4303 0.0964 1 ]
2.52610079218345
Ricci_MP
MgGeO3
14.2454
14.6682
14.9155
15.1445
mp-4820
0
723245490051114.6
1109987572938175.0
1441777199530787.2
1767105376434207.0
data_[Zr4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.7079] _cell_length_b [6.7079] _cell_length_c [6.0408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [ZrSiO4] _chemical_formula_sum '[Zr4 Si4 O16]' _cell_volume [271.8053] _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 0.0000 0.0000 0.5000 1 Si Si1 4 0.0000 0.0000 0.0000 1 O O2 16 0.0000 0.1832 0.8201 1 ]
4.45390488743708
Ricci_MP
ZrSiO4
14.8593
15.0453
15.1589
15.2473
mp-4820
1
1216050664012197.8
1406952176199214.2
1427517782236903.8
1371299269162931.2
data_[Zr4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.7079] _cell_length_b [6.7079] _cell_length_c [6.0408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [ZrSiO4] _chemical_formula_sum '[Zr4 Si4 O16]' _cell_volume [271.8053] _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 0.0000 0.0000 0.5000 1 Si Si1 4 0.0000 0.0000 0.0000 1 O O2 16 0.0000 0.1832 0.8201 1 ]
4.45390488743708
Ricci_MP
ZrSiO4
15.085
15.1483
15.1546
15.1371
mp-4823
0
3363847469007729.0
4543282949714303.0
5043877123884712.0
5179118274237719.0
data_[Na2Pd1C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pd 2.2000 1.4000 0.8462 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5121] _cell_length_b [4.5121] _cell_length_c [5.2830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Na2PdC2] _chemical_formula_sum '[Na2 Pd1 C2]' _cell_volume [93.1469] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.2799 1 Pd Pd1 1 0.0000 0.0000 0.0000 1 C C2 2 0.0000 0.0000 0.3799 1 ]
0.92490133170947
Ricci_MP
Na2PdC2
15.5268
15.6574
15.7028
15.7143
mp-4823
1
738899641174976.5
1694415449897271.2
2665879072204712.0
3972046091236801.5
data_[Na2Pd1C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Pd 2.2000 1.4000 0.8462 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.5121] _cell_length_b [4.5121] _cell_length_c [5.2830] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Na2PdC2] _chemical_formula_sum '[Na2 Pd1 C2]' _cell_volume [93.1469] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.2799 1 Pd Pd1 1 0.0000 0.0000 0.0000 1 C C2 2 0.0000 0.0000 0.3799 1 ]
0.92490133170947
Ricci_MP
Na2PdC2
14.8686
15.229
15.4258
15.599
mp-4824
0
2427468612581028.0
3875119372227616.0
4773798104142163.0
5543456646532423.0
data_[Na2Zn2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0698] _cell_length_b [4.0698] _cell_length_c [6.9286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NaZnP] _chemical_formula_sum '[Na2 Zn2 P2]' _cell_volume [114.7570] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.6439 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 P P2 2 0.0000 0.5000 0.2123 1 ]
0.914302497696
Ricci_MP
NaZnP
15.3852
15.5883
15.6789
15.7438
mp-4824
1
553531526873297.06
1249884420984579.8
2041918258987064.8
3479219655459504.5
data_[Na2Zn2P2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.0698] _cell_length_b [4.0698] _cell_length_c [6.9286] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NaZnP] _chemical_formula_sum '[Na2 Zn2 P2]' _cell_volume [114.7570] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.5000 0.6439 1 Zn Zn1 2 0.0000 0.0000 0.0000 1 P P2 2 0.0000 0.5000 0.2123 1 ]
0.914302497696
Ricci_MP
NaZnP
14.7431
15.0969
15.31
15.5415
mp-4825
0
850637366043029.4
877762783930764.5
778223747757571.6
625612535429666.6
data_[Li56V8N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-43n] _cell_length_a [9.6272] _cell_length_b [9.6272] _cell_length_c [9.6272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [218] _chemical_formula_structural [Li7VN4] _chemical_formula_sum '[Li56 V8 N32]' _cell_volume [892.2731] _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 24 0.0161 0.2505 0.2369 1 Li Li1 12 0.0000 0.0000 0.2647 1 Li Li2 8 0.2343 0.2343 0.7657 1 Li Li3 6 0.0000 0.0000 0.5000 1 Li Li4 6 0.0000 0.5000 0.2500 1 V V5 6 0.0000 0.2500 0.5000 1 V V6 2 0.0000 0.0000 0.0000 1 N N7 24 0.1081 0.3579 0.6160 1 N N8 8 0.1103 0.1103 0.8897 1 ]
2.83999771070048
Ricci_MP
Li7VN4
14.9297
14.9434
14.8911
14.7963
mp-4825
1
584929762854387.2
573301972899117.0
500595227804374.3
401579185720605.8
data_[Li56V8N32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-43n] _cell_length_a [9.6272] _cell_length_b [9.6272] _cell_length_c [9.6272] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [218] _chemical_formula_structural [Li7VN4] _chemical_formula_sum '[Li56 V8 N32]' _cell_volume [892.2731] _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 24 0.0161 0.2505 0.2369 1 Li Li1 12 0.0000 0.0000 0.2647 1 Li Li2 8 0.2343 0.2343 0.7657 1 Li Li3 6 0.0000 0.0000 0.5000 1 Li Li4 6 0.0000 0.5000 0.2500 1 V V5 6 0.0000 0.2500 0.5000 1 V V6 2 0.0000 0.0000 0.0000 1 N N7 24 0.1081 0.3579 0.6160 1 N N8 8 0.1103 0.1103 0.8897 1 ]
2.83999771070048
Ricci_MP
Li7VN4
14.7671
14.7584
14.6995
14.6038
mp-4826
0
21644108624246.84
23116958423132.63
50496557413789.24
109804741179632.23
data_[Ca1Cu1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8750] _cell_length_b [3.8750] _cell_length_c [3.2098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaCuO2] _chemical_formula_sum '[Ca1 Cu1 O2]' _cell_volume [48.1960] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 O O2 2 0.0000 0.5000 0.0000 1 ]
0.0
Ricci_MP
CaCuO2
13.3353
13.3639
13.7033
14.0406
mp-4826
1
6998860160151.703
21258520698340.89
46514579798947.43
102093338169242.86
data_[Ca1Cu1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.8750] _cell_length_b [3.8750] _cell_length_c [3.2098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CaCuO2] _chemical_formula_sum '[Ca1 Cu1 O2]' _cell_volume [48.1960] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.5000 0.5000 0.5000 1 Cu Cu1 1 0.0000 0.0000 0.0000 1 O O2 2 0.0000 0.5000 0.0000 1 ]
0.0
Ricci_MP
CaCuO2
12.845
13.3275
13.6676
14.009
mp-4828
0
5650738866550.682
106910005594.8164
10772213960582.023
100451655826067.8
data_[Hf4Ni8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2723] _cell_length_b [6.2723] _cell_length_c [6.2723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HfNi2Sn] _chemical_formula_sum '[Hf4 Ni8 Sn4]' _cell_volume [246.7684] _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 [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Ni Ni1 8 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
HfNi2Sn
12.7521
11.029
13.0323
14.002
mp-4828
1
5652398672803.997
255511470037.22348
9610339195871.234
99175687203924.56
data_[Hf4Ni8Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2723] _cell_length_b [6.2723] _cell_length_c [6.2723] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HfNi2Sn] _chemical_formula_sum '[Hf4 Ni8 Sn4]' _cell_volume [246.7684] _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 [ Hf Hf0 4 0.0000 0.0000 0.5000 1 Ni Ni1 8 0.2500 0.2500 0.2500 1 Sn Sn2 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
HfNi2Sn
12.7522
11.4074
12.9827
13.9964
mp-4829
0
808380017412040.1
700751786559616.4
610123042982558.5
523075878844184.0
data_[Na2Th1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Th 1.3000 1.8000 1.0800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [6.0784] _cell_length_b [6.0784] _cell_length_c [3.8690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [150] _chemical_formula_structural [Na2ThF6] _chemical_formula_sum '[Na2 Th1 F6]' _cell_volume [123.7980] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.4025 1 Th Th1 1 0.0000 0.0000 0.0000 1 F F2 3 0.0000 0.2514 0.5000 1 F F3 3 0.0000 0.6256 0.0000 1 ]
6.465901004353551
Ricci_MP
Na2ThF6
14.9076
14.8456
14.7854
14.7186
mp-4829
1
287441978013929.6
223042108715578.88
177994051365908.56
142835792150880.38
data_[Na2Th1F6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Th 1.3000 1.8000 1.0800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P321] _cell_length_a [6.0784] _cell_length_b [6.0784] _cell_length_c [3.8690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [150] _chemical_formula_structural [Na2ThF6] _chemical_formula_sum '[Na2 Th1 F6]' _cell_volume [123.7980] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.3333 0.6667 0.4025 1 Th Th1 1 0.0000 0.0000 0.0000 1 F F2 3 0.0000 0.2514 0.5000 1 F F3 3 0.0000 0.6256 0.0000 1 ]
6.465901004353551
Ricci_MP
Na2ThF6
14.4586
14.3484
14.2504
14.1548
mp-4835
0
249782144152024.9
484774723844461.6
625893619342554.4
513100596239795.5
data_[La2Cu2Si2] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2580] _cell_length_b [4.2580] _cell_length_c [8.1974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [LaCuSi] _chemical_formula_sum '[La2 Cu2 Si2]' _cell_volume [128.7083] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Si Si1 2 0.3333 0.6667 0.2500 1 Cu Cu2 2 0.3333 0.6667 0.7500 1 ]
0.0
Ricci_MP
LaCuSi
14.3976
14.6855
14.7965
14.7102
mp-4835
1
270272522792165.2
560351695033793.3
769656478947658.1
699963337665359.6
data_[La2Cu2Si2] 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 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2580] _cell_length_b [4.2580] _cell_length_c [8.1974] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [LaCuSi] _chemical_formula_sum '[La2 Cu2 Si2]' _cell_volume [128.7083] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Si Si1 2 0.3333 0.6667 0.2500 1 Cu Cu2 2 0.3333 0.6667 0.7500 1 ]
0.0
Ricci_MP
LaCuSi
14.4318
14.7485
14.8863
14.8451
mp-4836
0
534046316964126.8
988761440478983.6
1226785092231990.8
1387395293010582.2
data_[Yb1Mn2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4523] _cell_length_b [4.4523] _cell_length_c [7.5897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Yb(MnSb)2] _chemical_formula_sum '[Yb1 Mn2 Sb2]' _cell_volume [130.2921] _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 [ Yb Yb0 1 0.0000 0.0000 0.0000 1 Mn Mn1 2 0.3333 0.6667 0.6195 1 Sb Sb2 2 0.3333 0.6667 0.2539 1 ]
0.0
Ricci_MP
Yb(MnSb)2
14.7276
14.9951
15.0888
15.1422
mp-4836
1
567701845201776.4
999992812196162.4
1228716061416113.8
1385016310369377.2
data_[Yb1Mn2Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Mn 1.5500 1.4000 0.6483 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.4523] _cell_length_b [4.4523] _cell_length_c [7.5897] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Yb(MnSb)2] _chemical_formula_sum '[Yb1 Mn2 Sb2]' _cell_volume [130.2921] _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 [ Yb Yb0 1 0.0000 0.0000 0.0000 1 Mn Mn1 2 0.3333 0.6667 0.6195 1 Sb Sb2 2 0.3333 0.6667 0.2539 1 ]
0.0
Ricci_MP
Yb(MnSb)2
14.7541
15.0
15.0895
15.1415
mp-4840
0
1145479596927289.0
2079869348210075.2
2432704233986538.0
1876027584004860.8
data_[Ga4Cu4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.6678] _cell_length_b [5.6678] _cell_length_c [11.2540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [GaCuSe2] _chemical_formula_sum '[Ga4 Cu4 Se8]' _cell_volume [361.5235] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Se Se2 8 0.2441 0.2500 0.1250 1 ]
0.04239533605388
Ricci_MP
GaCuSe2
15.059
15.318
15.3861
15.2732
mp-4840
1
44928046238906.66
125080482801686.02
265984475384670.25
675456931850122.4
data_[Ga4Cu4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Cu 1.9000 1.3500 0.8200 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [5.6678] _cell_length_b [5.6678] _cell_length_c [11.2540] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [GaCuSe2] _chemical_formula_sum '[Ga4 Cu4 Se8]' _cell_volume [361.5235] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0000 0.0000 0.5000 1 Cu Cu1 4 0.0000 0.0000 0.0000 1 Se Se2 8 0.2441 0.2500 0.1250 1 ]
0.04239533605388
Ricci_MP
GaCuSe2
13.6525
14.0972
14.4249
14.8296
mp-4841
0
445464354923493.6
925457586551609.0
1337172320159809.0
1655528075932287.8
data_[La4Cu4S8] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6056] _cell_length_b [7.3179] _cell_length_c [6.9460] _cell_angle_alpha [90.0000] _cell_angle_beta [97.8921] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LaCuS2] _chemical_formula_sum '[La4 Cu4 S8]' _cell_volume [332.5783] _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 0.1898 0.0523 0.7995 1 Cu Cu1 4 0.4280 0.6661 0.9565 1 S S2 4 0.0903 0.7269 0.9993 1 S S3 4 0.4133 0.1170 0.2216 1 ]
1.23249881486291
Ricci_MP
LaCuS2
14.6488
14.9664
15.1262
15.2189
mp-4841
1
382021068163889.2
994338783881770.0
1542053988959975.8
1950389034879412.8
data_[La4Cu4S8] 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 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6056] _cell_length_b [7.3179] _cell_length_c [6.9460] _cell_angle_alpha [90.0000] _cell_angle_beta [97.8921] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LaCuS2] _chemical_formula_sum '[La4 Cu4 S8]' _cell_volume [332.5783] _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 0.1898 0.0523 0.7995 1 Cu Cu1 4 0.4280 0.6661 0.9565 1 S S2 4 0.0903 0.7269 0.9993 1 S S3 4 0.4133 0.1170 0.2216 1 ]
1.23249881486291
Ricci_MP
LaCuS2
14.5821
14.9975
15.1881
15.2901
mp-4842
0
3556840543718571.5
4414318980526423.0
4739193166066266.0
4870079738475011.0
data_[Al16Zn8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.0882] _cell_length_b [10.0882] _cell_length_c [10.0882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Al2ZnS4] _chemical_formula_sum '[Al16 Zn8 S32]' _cell_volume [1026.7057] _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 [ Al Al0 16 0.1250 0.1250 0.6250 1 Zn Zn1 8 0.0000 0.0000 0.0000 1 S S2 32 0.1152 0.1152 0.3848 1 ]
2.49400496492058
Ricci_MP
Al2ZnS4
15.5511
15.6449
15.6757
15.6875
mp-4842
1
1051122356673832.4
2137739840651394.5
3158337337149902.0
4489145910910087.0
data_[Al16Zn8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.0882] _cell_length_b [10.0882] _cell_length_c [10.0882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Al2ZnS4] _chemical_formula_sum '[Al16 Zn8 S32]' _cell_volume [1026.7057] _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 [ Al Al0 16 0.1250 0.1250 0.6250 1 Zn Zn1 8 0.0000 0.0000 0.0000 1 S S2 32 0.1152 0.1152 0.3848 1 ]
2.49400496492058
Ricci_MP
Al2ZnS4
15.0217
15.33
15.4995
15.6522
mp-4843
0
229976266331223.0
208988167525461.25
241201131660325.88
306662692437128.3
data_[Ce16Zr16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.6381] _cell_length_b [10.6381] _cell_length_c [10.6381] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [CeZrO4] _chemical_formula_sum '[Ce16 Zr16 O64]' _cell_volume [1203.8989] _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 [ Ce Ce0 12 0.1230 0.8730 0.6265 1 Ce Ce1 4 0.1235 0.6235 0.8765 1 Zr Zr2 12 0.1251 0.6290 0.3722 1 Zr Zr3 4 0.1136 0.3864 0.6136 1 O O4 12 0.0001 0.4995 0.2592 1 O O5 12 0.0013 0.2482 0.2520 1 O O6 12 0.0018 0.0081 0.7598 1 O O7 12 0.0201 0.2569 0.7480 1 O O8 4 0.0000 1.0000 0.5000 1 O O9 4 0.0002 0.0002 0.0002 1 O O10 4 0.2308 0.7692 0.2692 1 O O11 4 0.2442 0.7442 0.7558 1 ]
1.74320206714739
Ricci_MP
CeZrO4
14.3617
14.3201
14.3824
14.4867
mp-4843
1
109168210196785.5
75363032668963.73
58273893388041.06
45001673686760.94
data_[Ce16Zr16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [10.6381] _cell_length_b [10.6381] _cell_length_c [10.6381] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [CeZrO4] _chemical_formula_sum '[Ce16 Zr16 O64]' _cell_volume [1203.8989] _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 [ Ce Ce0 12 0.1230 0.8730 0.6265 1 Ce Ce1 4 0.1235 0.6235 0.8765 1 Zr Zr2 12 0.1251 0.6290 0.3722 1 Zr Zr3 4 0.1136 0.3864 0.6136 1 O O4 12 0.0001 0.4995 0.2592 1 O O5 12 0.0013 0.2482 0.2520 1 O O6 12 0.0018 0.0081 0.7598 1 O O7 12 0.0201 0.2569 0.7480 1 O O8 4 0.0000 1.0000 0.5000 1 O O9 4 0.0002 0.0002 0.0002 1 O O10 4 0.2308 0.7692 0.2692 1 O O11 4 0.2442 0.7442 0.7558 1 ]
1.74320206714739
Ricci_MP
CeZrO4
14.0381
13.8772
13.7655
13.6532
mp-4851
0
98762739719069.69
119941338668349.02
128207681549721.23
126315833153011.88
data_[Sr8Ga16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.4873] _cell_length_b [9.1114] _cell_length_c [10.8282] _cell_angle_alpha [90.0000] _cell_angle_beta [94.0406] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sr(GaO2)2] _chemical_formula_sum '[Sr8 Ga16 O32]' _cell_volume [835.2687] _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 [ Sr Sr0 4 0.0346 0.2396 0.3512 1 Sr Sr1 4 0.4980 0.7132 0.1306 1 Ga Ga2 4 0.1955 0.0948 0.6109 1 Ga Ga3 4 0.2051 0.6068 0.8805 1 Ga Ga4 4 0.2798 0.0635 0.1303 1 Ga Ga5 4 0.3219 0.5580 0.3608 1 O O6 4 0.0097 0.6609 0.9339 1 O O7 4 0.1503 0.5609 0.7143 1 O O8 4 0.2171 0.5792 0.2022 1 O O9 4 0.2386 0.0838 0.9607 1 O O10 4 0.2717 0.2481 0.2079 1 O O11 4 0.2824 0.0659 0.4587 1 O O12 4 0.3472 0.7451 0.4261 1 O O13 4 0.4797 0.5111 0.6786 1 ]
3.0685053066648305
Ricci_MP
Sr(GaO2)2
13.9946
14.079
14.1079
14.1015
mp-4851
1
189656205570600.4
491517253333831.25
878722780654162.6
1520344319345048.2
data_[Sr8Ga16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.4873] _cell_length_b [9.1114] _cell_length_c [10.8282] _cell_angle_alpha [90.0000] _cell_angle_beta [94.0406] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Sr(GaO2)2] _chemical_formula_sum '[Sr8 Ga16 O32]' _cell_volume [835.2687] _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 [ Sr Sr0 4 0.0346 0.2396 0.3512 1 Sr Sr1 4 0.4980 0.7132 0.1306 1 Ga Ga2 4 0.1955 0.0948 0.6109 1 Ga Ga3 4 0.2051 0.6068 0.8805 1 Ga Ga4 4 0.2798 0.0635 0.1303 1 Ga Ga5 4 0.3219 0.5580 0.3608 1 O O6 4 0.0097 0.6609 0.9339 1 O O7 4 0.1503 0.5609 0.7143 1 O O8 4 0.2171 0.5792 0.2022 1 O O9 4 0.2386 0.0838 0.9607 1 O O10 4 0.2717 0.2481 0.2079 1 O O11 4 0.2824 0.0659 0.4587 1 O O12 4 0.3472 0.7451 0.4261 1 O O13 4 0.4797 0.5111 0.6786 1 ]
3.0685053066648305
Ricci_MP
Sr(GaO2)2
14.278
14.6915
14.9439
15.1819
mp-4852
0
22740245453957.105
54581609548752.88
110891011990483.98
214350561407204.0
data_[Ni2Rh4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.3077] _cell_length_b [3.7286] _cell_length_c [6.3980] _cell_angle_alpha [90.0000] _cell_angle_beta [119.3003] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ni(RhSe2)2] _chemical_formula_sum '[Ni2 Rh4 Se8]' _cell_volume [256.0428] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.0000 0.0000 0.0000 1 Rh Rh1 4 0.2360 0.5000 0.7171 1 Se Se2 4 0.1157 0.0000 0.4484 1 Se Se3 4 0.1317 0.5000 0.9782 1 ]
0.0
Ricci_MP
Ni(RhSe2)2
13.3568
13.737
14.0449
14.3311
mp-4852
1
24729902860698.33
53524621033661.71
106158038036257.62
206770801351597.03
data_[Ni2Rh4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.3077] _cell_length_b [3.7286] _cell_length_c [6.3980] _cell_angle_alpha [90.0000] _cell_angle_beta [119.3003] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ni(RhSe2)2] _chemical_formula_sum '[Ni2 Rh4 Se8]' _cell_volume [256.0428] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.0000 0.0000 0.0000 1 Rh Rh1 4 0.2360 0.5000 0.7171 1 Se Se2 4 0.1157 0.0000 0.4484 1 Se Se3 4 0.1317 0.5000 0.9782 1 ]
0.0
Ricci_MP
Ni(RhSe2)2
13.3932
13.7286
14.026
14.3155
mp-4853
0
1297256384388540.2
1998033656399150.5
2474985370631635.5
2929966972628605.0
data_[Ca8Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.2220] _cell_length_b [7.2220] _cell_length_c [7.2039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CaSiO3] _chemical_formula_sum '[Ca8 Si8 O24]' _cell_volume [375.7318] _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 0.0000 0.5000 0.0000 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Ca Ca2 2 0.0000 0.0000 0.5000 1 Si Si3 8 0.2500 0.2500 0.2500 1 O O4 16 0.0000 0.2502 0.2609 1 O O5 8 0.2392 0.2392 0.0000 1 ]
3.53220089333116
Ricci_MP
CaSiO3
15.113
15.3006
15.3936
15.4669
mp-4853
1
203840327507731.12
514096616702846.7
896698214284439.4
1509595254107096.8
data_[Ca8Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [7.2220] _cell_length_b [7.2220] _cell_length_c [7.2039] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [CaSiO3] _chemical_formula_sum '[Ca8 Si8 O24]' _cell_volume [375.7318] _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 0.0000 0.5000 0.0000 1 Ca Ca1 2 0.0000 0.0000 0.0000 1 Ca Ca2 2 0.0000 0.0000 0.5000 1 Si Si3 8 0.2500 0.2500 0.2500 1 O O4 16 0.0000 0.2502 0.2609 1 O O5 8 0.2392 0.2392 0.0000 1 ]
3.53220089333116
Ricci_MP
CaSiO3
14.3093
14.711
14.9526
15.1789
mp-4854
0
128398741005026.31
255112604534340.53
433917225156878.7
760566799548981.6
data_[Nd4Sc4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3258] _cell_length_b [4.3258] _cell_length_c [16.0231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NdScGe] _chemical_formula_sum '[Nd4 Sc4 Ge4]' _cell_volume [299.8336] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.3234 1 Sc Sc1 4 0.0000 0.5000 0.0000 1 Ge Ge2 4 0.0000 0.0000 0.1230 1 ]
0.0
Ricci_MP
NdScGe
14.1086
14.4067
14.6374
14.8811
mp-4854
1
132759983085991.5
256126931633096.38
426432276630858.9
745806332381399.9
data_[Nd4Sc4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Sc 1.3600 1.6000 0.8850 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3258] _cell_length_b [4.3258] _cell_length_c [16.0231] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [NdScGe] _chemical_formula_sum '[Nd4 Sc4 Ge4]' _cell_volume [299.8336] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.3234 1 Sc Sc1 4 0.0000 0.5000 0.0000 1 Ge Ge2 4 0.0000 0.0000 0.1230 1 ]
0.0
Ricci_MP
NdScGe
14.1231
14.4085
14.6299
14.8726
mp-4855
0
335716583398744.94
285947572587456.2
234075775597224.0
178595969909274.16
data_[Li36Se18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.2461] _cell_length_b [14.2461] _cell_length_c [9.5047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Li2SeO4] _chemical_formula_sum '[Li36 Se18 O72]' _cell_volume [1670.5674] _cell_formula_units_Z [18] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 18 0.0145 0.2073 0.5853 1 Li Li1 18 0.0197 0.2121 0.9161 1 Se Se2 18 0.0134 0.2110 0.2506 1 O O3 18 0.0036 0.3230 0.2486 1 O O4 18 0.0765 0.2067 0.3968 1 O O5 18 0.0795 0.2071 0.1069 1 O O6 18 0.1036 0.2156 0.7497 1 ]
3.80800187444419
Ricci_MP
Li2SeO4
14.526
14.4563
14.3694
14.2519
mp-4855
1
354967089139442.6
731739768439544.4
1070073418882002.4
1410807400602456.8
data_[Li36Se18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [14.2461] _cell_length_b [14.2461] _cell_length_c [9.5047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Li2SeO4] _chemical_formula_sum '[Li36 Se18 O72]' _cell_volume [1670.5674] _cell_formula_units_Z [18] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 18 0.0145 0.2073 0.5853 1 Li Li1 18 0.0197 0.2121 0.9161 1 Se Se2 18 0.0134 0.2110 0.2506 1 O O3 18 0.0036 0.3230 0.2486 1 O O4 18 0.0765 0.2067 0.3968 1 O O5 18 0.0795 0.2071 0.1069 1 O O6 18 0.1036 0.2156 0.7497 1 ]
3.80800187444419
Ricci_MP
Li2SeO4
14.5502
14.8644
15.0294
15.1495
mp-4867
0
832236334591159.1
989515247562704.0
1086007817112829.6
1207581562483742.5
data_[Ca4Al16O28] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.9767] _cell_length_b [8.9670] _cell_length_c [5.4973] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3149] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CaAl4O7] _chemical_formula_sum '[Ca4 Al16 O28]' _cell_volume [613.9150] _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 0.1952 0.2500 1 Al Al1 8 0.1204 0.4398 0.7439 1 Al Al2 8 0.1632 0.0857 0.8057 1 O O3 8 0.1156 0.0543 0.0724 1 O O4 8 0.1183 0.2540 0.6501 1 O O5 8 0.1929 0.4445 0.0798 1 O O6 4 0.0000 0.4686 0.2500 1 ]
3.998195841933661
Ricci_MP
CaAl4O7
14.9202
14.9954
15.0358
15.0819
mp-4867
1
217687023600827.03
546441029346832.7
935643260347850.6
1543518196247809.0
data_[Ca4Al16O28] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [12.9767] _cell_length_b [8.9670] _cell_length_c [5.4973] _cell_angle_alpha [90.0000] _cell_angle_beta [106.3149] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CaAl4O7] _chemical_formula_sum '[Ca4 Al16 O28]' _cell_volume [613.9150] _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 0.1952 0.2500 1 Al Al1 8 0.1204 0.4398 0.7439 1 Al Al2 8 0.1632 0.0857 0.8057 1 O O3 8 0.1156 0.0543 0.0724 1 O O4 8 0.1183 0.2540 0.6501 1 O O5 8 0.1929 0.4445 0.0798 1 O O6 4 0.0000 0.4686 0.2500 1 ]
3.998195841933661
Ricci_MP
CaAl4O7
14.3378
14.7375
14.9711
15.1885
mp-4870
0
177576225884347.7
84134294510139.31
82133326579445.62
108501846996097.12
data_[Cu12B24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [11.5901] _cell_length_b [11.5901] _cell_length_c [5.6731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Cu(BO2)2] _chemical_formula_sum '[Cu12 B24 O48]' _cell_volume [762.0748] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 8 0.0821 0.2500 0.1250 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 B B2 16 0.1479 0.6847 0.9473 1 B B3 8 0.0008 0.7500 0.6250 1 O O4 16 0.0705 0.6593 0.7441 1 O O5 16 0.0732 0.1872 0.7969 1 O O6 8 0.0842 0.7500 0.1250 1 O O7 8 0.2479 0.2500 0.1250 1 ]
0.00029932522246
Ricci_MP
Cu(BO2)2
14.2494
13.925
13.9145
14.0354
mp-4870
1
14559376786538.17
17895423626717.797
57422787708793.78
111578490159951.95
data_[Cu12B24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [11.5901] _cell_length_b [11.5901] _cell_length_c [5.6731] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [Cu(BO2)2] _chemical_formula_sum '[Cu12 B24 O48]' _cell_volume [762.0748] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 8 0.0821 0.2500 0.1250 1 Cu Cu1 4 0.0000 0.0000 0.5000 1 B B2 16 0.1479 0.6847 0.9473 1 B B3 8 0.0008 0.7500 0.6250 1 O O4 16 0.0705 0.6593 0.7441 1 O O5 16 0.0732 0.1872 0.7969 1 O O6 8 0.0842 0.7500 0.1250 1 O O7 8 0.2479 0.2500 0.1250 1 ]
0.00029932522246
Ricci_MP
Cu(BO2)2
13.1631
13.2527
13.7591
14.0476
mp-4871
0
253879359609098.53
207915490959427.75
172735565092151.78
140091564392661.72
data_[Er8P40O112] 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 [C2/c] _cell_length_a [13.0292] _cell_length_b [12.9353] _cell_length_c [12.5506] _cell_angle_alpha [90.0000] _cell_angle_beta [91.5490] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [ErP5O14] _chemical_formula_sum '[Er8 P40 O112]' _cell_volume [2114.4636] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0339 0.7500 1 Er Er1 4 0.0000 0.4798 0.7500 1 P P2 8 0.0230 0.1488 0.0343 1 P P3 8 0.1454 0.4699 0.5012 1 P P4 8 0.1479 0.3301 0.1071 1 P P5 8 0.1761 0.2529 0.7582 1 P P6 8 0.1831 0.1335 0.3901 1 O O7 8 0.0251 0.1034 0.9262 1 O O8 8 0.0577 0.0917 0.1322 1 O O9 8 0.0781 0.4373 0.5894 1 O O10 8 0.0839 0.2585 0.0276 1 O O11 8 0.0902 0.3722 0.1967 1 O O12 8 0.0932 0.1950 0.4438 1 O O13 8 0.1115 0.4661 0.3879 1 O O14 8 0.1139 0.3453 0.7835 1 O O15 8 0.1277 0.1520 0.7310 1 O O16 8 0.1524 0.0476 0.3187 1 O O17 8 0.1925 0.4138 0.0289 1 O O18 8 0.2431 0.2606 0.1399 1 O O19 8 0.2452 0.2242 0.3383 1 O O20 8 0.2488 0.0974 0.4917 1 ]
5.23269469351028
Ricci_MP
ErP5O14
14.4046
14.3179
14.2374
14.1464
mp-4871
1
288932201007488.7
648011381222907.6
1017017038064158.0
1474799480236856.0
data_[Er8P40O112] 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 [C2/c] _cell_length_a [13.0292] _cell_length_b [12.9353] _cell_length_c [12.5506] _cell_angle_alpha [90.0000] _cell_angle_beta [91.5490] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [ErP5O14] _chemical_formula_sum '[Er8 P40 O112]' _cell_volume [2114.4636] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0339 0.7500 1 Er Er1 4 0.0000 0.4798 0.7500 1 P P2 8 0.0230 0.1488 0.0343 1 P P3 8 0.1454 0.4699 0.5012 1 P P4 8 0.1479 0.3301 0.1071 1 P P5 8 0.1761 0.2529 0.7582 1 P P6 8 0.1831 0.1335 0.3901 1 O O7 8 0.0251 0.1034 0.9262 1 O O8 8 0.0577 0.0917 0.1322 1 O O9 8 0.0781 0.4373 0.5894 1 O O10 8 0.0839 0.2585 0.0276 1 O O11 8 0.0902 0.3722 0.1967 1 O O12 8 0.0932 0.1950 0.4438 1 O O13 8 0.1115 0.4661 0.3879 1 O O14 8 0.1139 0.3453 0.7835 1 O O15 8 0.1277 0.1520 0.7310 1 O O16 8 0.1524 0.0476 0.3187 1 O O17 8 0.1925 0.4138 0.0289 1 O O18 8 0.2431 0.2606 0.1399 1 O O19 8 0.2452 0.2242 0.3383 1 O O20 8 0.2488 0.0974 0.4917 1 ]
5.23269469351028
Ricci_MP
ErP5O14
14.4608
14.8116
15.0073
15.1687
mp-4873
0
105569619719006.84
153644828684149.06
144363924693189.1
187273612350175.7
data_[Ce4Te2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0411] _cell_length_b [4.0411] _cell_length_c [12.8500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce2TeO2] _chemical_formula_sum '[Ce4 Te2 O4]' _cell_volume [209.8463] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.3439 1 Te Te1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Ce2TeO2
14.0235
14.1865
14.1595
14.2725
mp-4873
1
105371406487330.2
153248705733843.28
144050935002213.84
186089804794061.28
data_[Ce4Te2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0411] _cell_length_b [4.0411] _cell_length_c [12.8500] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce2TeO2] _chemical_formula_sum '[Ce4 Te2 O4]' _cell_volume [209.8463] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.3439 1 Te Te1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Ce2TeO2
14.0227
14.1854
14.1585
14.2697
mp-4875
0
708465121137628.4
1032591805247764.6
1129717279605139.2
1126914759231001.8
data_[Gd2Ta2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.2065] _cell_length_b [5.5829] _cell_length_c [5.3948] _cell_angle_alpha [90.0000] _cell_angle_beta [96.7466] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [GdTaO4] _chemical_formula_sum '[Gd2 Ta2 O8]' _cell_volume [155.7258] _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 [ Gd Gd0 2 0.0000 0.2326 0.7500 1 Ta Ta1 2 0.5000 0.3107 0.2500 1 O O2 4 0.2520 0.0899 0.1050 1 O O3 4 0.2720 0.4353 0.4956 1 ]
3.2909039469526102
Ricci_MP
GdTaO4
14.8503
15.0139
15.053
15.0519
mp-4875
1
188684992371396.72
131940510183200.08
97434617393965.88
69185844903157.66
data_[Gd2Ta2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Gd 1.2000 1.8000 1.0750 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.2065] _cell_length_b [5.5829] _cell_length_c [5.3948] _cell_angle_alpha [90.0000] _cell_angle_beta [96.7466] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [GdTaO4] _chemical_formula_sum '[Gd2 Ta2 O8]' _cell_volume [155.7258] _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 [ Gd Gd0 2 0.0000 0.2326 0.7500 1 Ta Ta1 2 0.5000 0.3107 0.2500 1 O O2 4 0.2520 0.0899 0.1050 1 O O3 4 0.2720 0.4353 0.4956 1 ]
3.2909039469526102
Ricci_MP
GdTaO4
14.2757
14.1204
13.9887
13.84
mp-4876
0
1104952690393428.4
1468862899316106.2
1590192487698742.0
1560832292712246.8
data_[Tl12Sb4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [9.7067] _cell_length_b [9.7067] _cell_length_c [9.7067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [Tl3SbSe3] _chemical_formula_sum '[Tl12 Sb4 Se12]' _cell_volume [914.5610] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0498 0.9502 0.4502 1 Tl Tl1 4 0.0861 0.0861 0.0861 1 Tl Tl2 4 0.1874 0.6874 0.8126 1 Sb Sb3 4 0.2009 0.2991 0.7009 1 Se Se4 12 0.0519 0.7589 0.1091 1 ]
1.05849562077014
Ricci_MP
Tl3SbSe3
15.0433
15.167
15.2014
15.1934
mp-4876
1
1974412846087470.0
2584072344674581.0
2754805548778734.0
2700970409063566.0
data_[Tl12Sb4Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [9.7067] _cell_length_b [9.7067] _cell_length_c [9.7067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [Tl3SbSe3] _chemical_formula_sum '[Tl12 Sb4 Se12]' _cell_volume [914.5610] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0498 0.9502 0.4502 1 Tl Tl1 4 0.0861 0.0861 0.0861 1 Tl Tl2 4 0.1874 0.6874 0.8126 1 Sb Sb3 4 0.2009 0.2991 0.7009 1 Se Se4 12 0.0519 0.7589 0.1091 1 ]
1.05849562077014
Ricci_MP
Tl3SbSe3
15.2954
15.4123
15.4401
15.4315
mp-4877
0
92325760562868.06
595759768117537.5
1144940426405185.0
1563208994782012.2
data_[Cs8Na16Si136] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [14.8389] _cell_length_b [14.8389] _cell_length_c [14.8389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [CsNa2Si17] _chemical_formula_sum '[Cs8 Na16 Si136]' _cell_volume [3267.4331] _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 [ Cs Cs0 8 0.0000 0.0000 0.5000 1 Na Na1 16 0.1250 0.1250 0.1250 1 Si Si2 96 0.0050 0.1928 0.3073 1 Si Si3 32 0.0922 0.4078 0.5922 1 Si Si4 8 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
CsNa2Si17
13.9653
14.7751
15.0588
15.194
mp-4877
1
32136422417490.094
446369347017712.0
969284683249090.8
1417394434763452.2
data_[Cs8Na16Si136] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [14.8389] _cell_length_b [14.8389] _cell_length_c [14.8389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [CsNa2Si17] _chemical_formula_sum '[Cs8 Na16 Si136]' _cell_volume [3267.4331] _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 [ Cs Cs0 8 0.0000 0.0000 0.5000 1 Na Na1 16 0.1250 0.1250 0.1250 1 Si Si2 96 0.0050 0.1928 0.3073 1 Si Si3 32 0.0922 0.4078 0.5922 1 Si Si4 8 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
CsNa2Si17
13.507
14.6497
14.9865
15.1515
mp-4878
0
2016937906503608.0
2825971297910527.5
3162426382634104.0
3420147700423206.5
data_[Zr2Ge2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7377] _cell_length_b [3.7377] _cell_length_c [8.4054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ZrGeSe] _chemical_formula_sum '[Zr2 Ge2 Se2]' _cell_volume [117.4253] _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 0.0000 0.5000 0.7388 1 Ge Ge1 2 0.0000 0.0000 0.0000 1 Se Se2 2 0.0000 0.5000 0.3788 1 ]
0.0
Ricci_MP
ZrGeSe
15.3047
15.4512
15.5
15.534
mp-4878
1
306205267549900.2
892405174640172.9
1422377187390479.8
2106540662362958.0
data_[Zr2Ge2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Ge 2.0100 1.2500 0.7700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7377] _cell_length_b [3.7377] _cell_length_c [8.4054] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ZrGeSe] _chemical_formula_sum '[Zr2 Ge2 Se2]' _cell_volume [117.4253] _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 0.0000 0.5000 0.7388 1 Ge Ge1 2 0.0000 0.0000 0.0000 1 Se Se2 2 0.0000 0.5000 0.3788 1 ]
0.0
Ricci_MP
ZrGeSe
14.486
14.9506
15.153
15.3236
mp-4883
0
2742104657976.6685
904593524971.448
1573430098426.5107
33616634886242.56
data_[Ba2Fe4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8300] _cell_length_b [3.8300] _cell_length_c [12.3454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba(FeP)2] _chemical_formula_sum '[Ba2 Fe4 P4]' _cell_volume [181.0944] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.5000 0.2500 1 P P2 4 0.0000 0.0000 0.3385 1 ]
0.0
Ricci_MP
Ba(FeP)2
12.4381
11.9565
12.1968
13.5266
mp-4883
1
3498823924533.8315
1142032066733.056
1527958654338.6272
35154303031539.23
data_[Ba2Fe4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8300] _cell_length_b [3.8300] _cell_length_c [12.3454] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba(FeP)2] _chemical_formula_sum '[Ba2 Fe4 P4]' _cell_volume [181.0944] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.5000 0.2500 1 P P2 4 0.0000 0.0000 0.3385 1 ]
0.0
Ricci_MP
Ba(FeP)2
12.5439
12.0577
12.1841
13.546