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c-bone
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ricci_pf

Dataset card Data Studio Files
xet
Community
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-333
0
34582128599.31416
103207112019796.42
447552903901969.7
761992725272255.4
data_[Hf8Fe16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.9944] _cell_length_b [6.9944] _cell_length_c [6.9944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [HfFe2] _chemical_formula_sum '[Hf8 Fe16]' _cell_volume [342.1754] _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 [ Hf Hf0 8 0.0000 0.0000 0.0000 1 Fe Fe1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
HfFe2
10.5389
14.0137
14.6508
14.882
mp-333
1
216146334715.6693
93941018595213.42
419799442794076.56
720978394300714.4
data_[Hf8Fe16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.9944] _cell_length_b [6.9944] _cell_length_c [6.9944] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [HfFe2] _chemical_formula_sum '[Hf8 Fe16]' _cell_volume [342.1754] _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 [ Hf Hf0 8 0.0000 0.0000 0.0000 1 Fe Fe1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
HfFe2
11.3347
13.9729
14.623
14.8579
mp-334
0
688764186382272.9
685873038488599.4
606627506530154.1
494771686350946.8
data_[La6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [7.2444] _cell_length_b [7.2444] _cell_length_c [7.3910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [185] _chemical_formula_structural [LaF3] _chemical_formula_sum '[La6 F18]' _cell_volume [335.9233] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.3263 0.7510 1 F F1 6 0.0000 0.2773 0.0820 1 F F2 6 0.0000 0.3795 0.4223 1 F F3 4 0.3333 0.6667 0.7090 1 F F4 2 0.0000 0.0000 0.3207 1 ]
6.04519940418602
Ricci_MP
LaF3
14.8381
14.8362
14.7829
14.6944
mp-334
1
118985516402995.08
67661834981036.81
46081917541859.05
31378955280182.41
data_[La6F18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [7.2444] _cell_length_b [7.2444] _cell_length_c [7.3910] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [185] _chemical_formula_structural [LaF3] _chemical_formula_sum '[La6 F18]' _cell_volume [335.9233] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.3263 0.7510 1 F F1 6 0.0000 0.2773 0.0820 1 F F2 6 0.0000 0.3795 0.4223 1 F F3 4 0.3333 0.6667 0.7090 1 F F4 2 0.0000 0.0000 0.3207 1 ]
6.04519940418602
Ricci_MP
LaF3
14.0755
13.8303
13.6635
13.4966
mp-335
0
1428143557068645.5
3883496969861920.0
6036134895713107.0
7723220764668602.0
data_[Ba2Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6211] _cell_length_b [4.6211] _cell_length_c [10.8927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [BaGa4] _chemical_formula_sum '[Ba2 Ga8]' _cell_volume [232.6089] _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 Ga Ga1 4 0.0000 0.0000 0.3789 1 Ga Ga2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
BaGa4
15.1548
15.5892
15.7808
15.8878
mp-335
1
1693628676304886.8
4380356370468581.5
6623366045357132.0
8343786460610627.0
data_[Ba2Ga8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.6211] _cell_length_b [4.6211] _cell_length_c [10.8927] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [BaGa4] _chemical_formula_sum '[Ba2 Ga8]' _cell_volume [232.6089] _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 Ga Ga1 4 0.0000 0.0000 0.3789 1 Ga Ga2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
BaGa4
15.2288
15.6415
15.8211
15.9214
mp-336
0
41124014238240.65
697069461089695.5
1562918951897391.0
2222017663964551.2
data_[Sm8Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.2608] _cell_length_b [7.2608] _cell_length_c [7.2608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [SmCo2] _chemical_formula_sum '[Sm8 Co16]' _cell_volume [382.7827] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0000 0.0000 0.0000 1 Co Co1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
SmCo2
13.6141
14.8433
15.1939
15.3467
mp-336
1
69278316263532.29
765063996017829.1
1630671951712342.8
2276495965066265.0
data_[Sm8Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.2608] _cell_length_b [7.2608] _cell_length_c [7.2608] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [SmCo2] _chemical_formula_sum '[Sm8 Co16]' _cell_volume [382.7827] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0000 0.0000 0.0000 1 Co Co1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
SmCo2
13.8406
14.8837
15.2124
15.3573
mp-337
0
55863485091779.21
21461532282143.336
7167349974375.622
205117869097086.84
data_[Pu8Be104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Fm-3c] _cell_length_a [10.2064] _cell_length_b [10.2064] _cell_length_c [10.2064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [226] _chemical_formula_structural [PuBe13] _chemical_formula_sum '[Pu8 Be104]' _cell_volume [1063.2043] _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 [ Pu Pu0 8 0.2500 0.2500 0.2500 1 Be Be1 96 0.0000 0.1146 0.1761 1 Be Be2 8 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
PuBe13
13.7471
13.3317
12.8554
14.312
mp-337
1
59232620813021.12
22469869493263.523
6454457068616.278
199331001727169.7
data_[Pu8Be104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Fm-3c] _cell_length_a [10.2064] _cell_length_b [10.2064] _cell_length_c [10.2064] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [226] _chemical_formula_structural [PuBe13] _chemical_formula_sum '[Pu8 Be104]' _cell_volume [1063.2043] _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 [ Pu Pu0 8 0.2500 0.2500 0.2500 1 Be Be1 96 0.0000 0.1146 0.1761 1 Be Be2 8 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
PuBe13
13.7726
13.3516
12.8099
14.2996
mp-339
0
480505518102221.8
349984124366666.8
106006418111270.92
62886302265110.43
data_[U8Mn16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.0645] _cell_length_b [7.0645] _cell_length_c [7.0645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [UMn2] _chemical_formula_sum '[U8 Mn16]' _cell_volume [352.5694] _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 [ U U0 8 0.0000 0.0000 0.0000 1 Mn Mn1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
UMn2
14.6817
14.544
14.0253
13.7986
mp-339
1
464656190358558.2
336144308048322.2
100572895800780.2
64523803375157.84
data_[U8Mn16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Mn 1.5500 1.4000 0.6483 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.0645] _cell_length_b [7.0645] _cell_length_c [7.0645] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [UMn2] _chemical_formula_sum '[U8 Mn16]' _cell_volume [352.5694] _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 [ U U0 8 0.0000 0.0000 0.0000 1 Mn Mn1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
UMn2
14.6671
14.5265
14.0025
13.8097
mp-341
0
771475614501777.9
828087684431149.6
804243944226844.6
741992770298176.4
data_[Pb2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3718] _cell_length_b [4.3718] _cell_length_c [8.4730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PbF4] _chemical_formula_sum '[Pb2 F8]' _cell_volume [161.9372] _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 [ Pb Pb0 2 0.0000 0.0000 0.0000 1 F F1 4 0.0000 0.0000 0.2357 1 F F2 4 0.0000 0.5000 0.0000 1 ]
1.90490571573544
Ricci_MP
PbF4
14.8873
14.9181
14.9054
14.8704
mp-341
1
365550066276247.75
787973250823431.4
1204696301560761.2
1772296103574603.2
data_[Pb2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3718] _cell_length_b [4.3718] _cell_length_c [8.4730] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [PbF4] _chemical_formula_sum '[Pb2 F8]' _cell_volume [161.9372] _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 [ Pb Pb0 2 0.0000 0.0000 0.0000 1 F F1 4 0.0000 0.0000 0.2357 1 F F2 4 0.0000 0.5000 0.0000 1 ]
1.90490571573544
Ricci_MP
PbF4
14.5629
14.8965
15.0809
15.2485
mp-343
0
794747435997840.0
793241504137153.6
748710721922621.1
707916157554377.5
data_[Pr4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.2211] _cell_length_b [5.2211] _cell_length_c [5.2211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PrN] _chemical_formula_sum '[Pr4 N4]' _cell_volume [142.3285] _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 0.0000 0.0000 0.5000 1 N N1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
PrN
14.9002
14.8994
14.8743
14.85
mp-343
1
558459014844051.75
772868868436176.0
537931746744623.2
179331207035286.4
data_[Pr4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.2211] _cell_length_b [5.2211] _cell_length_c [5.2211] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [PrN] _chemical_formula_sum '[Pr4 N4]' _cell_volume [142.3285] _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 0.0000 0.0000 0.5000 1 N N1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
PrN
14.747
14.8881
14.7307
14.2537
mp-344
0
1470263533353786.2
2141710283967652.0
2499362564731079.5
2705618400550322.5
data_[B8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [3.2876] _cell_length_b [9.4311] _cell_length_c [4.3486] _cell_angle_alpha [90.0000] _cell_angle_beta [105.9219] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [BN] _chemical_formula_sum '[B8 N8]' _cell_volume [129.6590] _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 [ B B0 4 0.0004 0.4340 0.5002 1 B B1 4 0.3706 0.1936 0.4918 1 N N2 4 0.0820 0.3037 0.3408 1 N N3 4 0.4458 0.0659 0.3211 1 ]
3.3689053787873
Ricci_MP
BN
15.1674
15.3308
15.3978
15.4323
mp-344
1
820888563689869.4
1476112884783829.0
2030306509011468.0
2698957981466829.0
data_[B8N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Cc] _cell_length_a [3.2876] _cell_length_b [9.4311] _cell_length_c [4.3486] _cell_angle_alpha [90.0000] _cell_angle_beta [105.9219] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [9] _chemical_formula_structural [BN] _chemical_formula_sum '[B8 N8]' _cell_volume [129.6590] _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 [ B B0 4 0.0004 0.4340 0.5002 1 B B1 4 0.3706 0.1936 0.4918 1 N N2 4 0.0820 0.3037 0.3408 1 N N3 4 0.4458 0.0659 0.3211 1 ]
3.3689053787873
Ricci_MP
BN
14.9143
15.1691
15.3076
15.4312
mp-349
0
38497012351168.63
61939462530691.04
72084197339841.23
70906645886292.05
data_[Yb3Si5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.9092] _cell_length_b [6.9092] _cell_length_c [4.2387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Yb3Si5] _chemical_formula_sum '[Yb3 Si5]' _cell_volume [175.2360] _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 3 0.0000 0.6641 0.0000 1 Si Si1 3 0.0000 0.3177 0.5000 1 Si Si2 2 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
Yb3Si5
13.5854
13.792
13.8578
13.8507
mp-349
1
37457099837012.15
64607908296901.02
75137646956538.88
70853638061233.75
data_[Yb3Si5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.9092] _cell_length_b [6.9092] _cell_length_c [4.2387] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Yb3Si5] _chemical_formula_sum '[Yb3 Si5]' _cell_volume [175.2360] _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 3 0.0000 0.6641 0.0000 1 Si Si1 3 0.0000 0.3177 0.5000 1 Si Si2 2 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
Yb3Si5
13.5735
13.8103
13.8759
13.8504
mp-350
0
392041425249955.7
516796481826077.5
427633186020859.8
196611625630449.84
data_[Zr10Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [10.8871] _cell_length_b [10.8871] _cell_length_c [3.8674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Zr5Te4] _chemical_formula_sum '[Zr10 Te8]' _cell_volume [458.4020] _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 8 0.1299 0.8094 0.5000 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 Te Te2 8 0.0536 0.2808 0.0000 1 ]
0.0
Ricci_MP
Zr5Te4
14.5933
14.7133
14.6311
14.2936
mp-350
1
428157549948149.2
557530651759711.7
454119569669234.8
206429849898686.16
data_[Zr10Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [10.8871] _cell_length_b [10.8871] _cell_length_c [3.8674] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Zr5Te4] _chemical_formula_sum '[Zr10 Te8]' _cell_volume [458.4020] _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 8 0.1299 0.8094 0.5000 1 Zr Zr1 2 0.0000 0.0000 0.0000 1 Te Te2 8 0.0536 0.2808 0.0000 1 ]
0.0
Ricci_MP
Zr5Te4
14.6316
14.7463
14.6572
14.3148
mp-351
0
206136099291398.1
266762906391367.25
431067754762051.8
796613596940021.1
data_[Si4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.1546] _cell_length_b [3.3501] _cell_length_c [5.5806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SiNi] _chemical_formula_sum '[Si4 Ni4]' _cell_volume [96.3703] _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 0.1784 0.2500 0.5834 1 Ni Ni1 4 0.0092 0.2500 0.1880 1 ]
0.0
Ricci_MP
SiNi
14.3142
14.4261
14.6345
14.9012
mp-351
1
166372631103078.9
245313236532173.0
406653944083076.7
761628249523626.1
data_[Si4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.1546] _cell_length_b [3.3501] _cell_length_c [5.5806] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SiNi] _chemical_formula_sum '[Si4 Ni4]' _cell_volume [96.3703] _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 0.1784 0.2500 0.5834 1 Ni Ni1 4 0.0092 0.2500 0.1880 1 ]
0.0
Ricci_MP
SiNi
14.2211
14.3897
14.6092
14.8817
mp-352
0
895006288615169.4
1249106083279621.8
1507652157050793.2
1753126177233354.0
data_[Hf4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.1423] _cell_length_b [5.1951] _cell_length_c [5.3260] _cell_angle_alpha [90.0000] _cell_angle_beta [99.6745] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [HfO2] _chemical_formula_sum '[Hf4 O8]' _cell_volume [140.2621] _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 0.2760 0.5427 0.7079 1 O O1 4 0.0678 0.6699 0.3471 1 O O2 4 0.4489 0.2426 0.4777 1 ]
4.01649549757951
Ricci_MP
HfO2
14.9518
15.0966
15.1783
15.2438
mp-352
1
631839490488812.9
1121405591259010.4
1491469487836430.0
1836607889106110.8
data_[Hf4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.1423] _cell_length_b [5.1951] _cell_length_c [5.3260] _cell_angle_alpha [90.0000] _cell_angle_beta [99.6745] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [HfO2] _chemical_formula_sum '[Hf4 O8]' _cell_volume [140.2621] _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 0.2760 0.5427 0.7079 1 O O1 4 0.0678 0.6699 0.3471 1 O O2 4 0.4489 0.2426 0.4777 1 ]
4.01649549757951
Ricci_MP
HfO2
14.8006
15.0498
15.1736
15.264
mp-353
0
304702436418551.6
254513833008809.28
174087303777442.0
58656376367215.26
data_[Ag4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [4.8408] _cell_length_b [4.8408] _cell_length_c [4.8408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [224] _chemical_formula_structural [Ag2O] _chemical_formula_sum '[Ag4 O2]' _cell_volume [113.4387] _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 [ Ag Ag0 4 0.2500 0.2500 0.7500 1 O O1 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Ag2O
14.4839
14.4057
14.2408
13.7683
mp-353
1
212071525158652.97
254747844137731.03
224912181779650.47
207557853337413.3
data_[Ag4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [4.8408] _cell_length_b [4.8408] _cell_length_c [4.8408] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [224] _chemical_formula_structural [Ag2O] _chemical_formula_sum '[Ag4 O2]' _cell_volume [113.4387] _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 [ Ag Ag0 4 0.2500 0.2500 0.7500 1 O O1 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Ag2O
14.3265
14.4061
14.352
14.3171
mp-355
0
41866117080823.26
20194189022844.305
106943165654714.77
343818614430586.44
data_[Nd20Si16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [7.8945] _cell_length_b [7.8945] _cell_length_c [15.1374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [92] _chemical_formula_structural [Nd5Si4] _chemical_formula_sum '[Nd20 Si16]' _cell_volume [943.3999] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0114 0.3773 0.0518 1 Nd Nd1 8 0.0188 0.8728 0.1240 1 Nd Nd2 4 0.1914 0.8086 0.7500 1 Si Si3 8 0.0774 0.7122 0.9403 1 Si Si4 8 0.1694 0.1943 0.7988 1 ]
0.0
Ricci_MP
Nd5Si4
13.6219
13.3052
14.0292
14.5363
mp-355
1
56818495474847.375
26016229886751.938
111320280914154.88
349642616520809.7
data_[Nd20Si16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P4_12_12] _cell_length_a [7.8945] _cell_length_b [7.8945] _cell_length_c [15.1374] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [92] _chemical_formula_structural [Nd5Si4] _chemical_formula_sum '[Nd20 Si16]' _cell_volume [943.3999] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 8 0.0114 0.3773 0.0518 1 Nd Nd1 8 0.0188 0.8728 0.1240 1 Nd Nd2 4 0.1914 0.8086 0.7500 1 Si Si3 8 0.0774 0.7122 0.9403 1 Si Si4 8 0.1694 0.1943 0.7988 1 ]
0.0
Ricci_MP
Nd5Si4
13.7545
13.4152
14.0466
14.5436
mp-358
0
894298865075267.0
1618379506539683.2
2211265388343120.8
2722267475660904.0
data_[Hg3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [4.7153] _cell_length_b [4.7153] _cell_length_c [10.4137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [152] _chemical_formula_structural [HgTe] _chemical_formula_sum '[Hg3 Te3]' _cell_volume [200.5155] _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 [ Hg Hg0 3 0.0000 0.6708 0.6667 1 Te Te1 3 0.0000 0.5179 0.1667 1 ]
0.47619921755
Ricci_MP
HgTe
14.9515
15.2091
15.3446
15.4349
mp-358
1
176884869636806.78
631893144117105.5
1578300858814373.2
3400443297957822.5
data_[Hg3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [4.7153] _cell_length_b [4.7153] _cell_length_c [10.4137] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [152] _chemical_formula_structural [HgTe] _chemical_formula_sum '[Hg3 Te3]' _cell_volume [200.5155] _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 [ Hg Hg0 3 0.0000 0.6708 0.6667 1 Te Te1 3 0.0000 0.5179 0.1667 1 ]
0.47619921755
Ricci_MP
HgTe
14.2477
14.8006
15.1982
15.5315
mp-359
0
137435814322381.16
355930577549782.3
582968984982149.4
812275742756651.4
data_[Cu18P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [6.9579] _cell_length_b [6.9579] _cell_length_c [7.1484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [165] _chemical_formula_structural [Cu3P] _chemical_formula_sum '[Cu18 P6]' _cell_volume [299.7092] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 12 0.0678 0.3850 0.9208 1 Cu Cu1 4 0.3333 0.6667 0.6733 1 Cu Cu2 2 0.0000 0.0000 0.0000 1 P P3 6 0.0000 0.3197 0.2500 1 ]
0.0
Ricci_MP
Cu3P
14.1381
14.5514
14.7656
14.9097
mp-359
1
158274805106112.28
365591113444833.75
573733293364765.2
781168525497302.5
data_[Cu18P6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P-3c1] _cell_length_a [6.9579] _cell_length_b [6.9579] _cell_length_c [7.1484] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [165] _chemical_formula_structural [Cu3P] _chemical_formula_sum '[Cu18 P6]' _cell_volume [299.7092] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 12 0.0678 0.3850 0.9208 1 Cu Cu1 4 0.3333 0.6667 0.6733 1 Cu Cu2 2 0.0000 0.0000 0.0000 1 P P3 6 0.0000 0.3197 0.2500 1 ]
0.0
Ricci_MP
Cu3P
14.1994
14.563
14.7587
14.8927
mp-361
0
1237492931229021.8
1819209308557924.8
2141162087554588.8
1651615452328731.2
data_[Cu4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [4.2878] _cell_length_b [4.2878] _cell_length_c [4.2878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [224] _chemical_formula_structural [Cu2O] _chemical_formula_sum '[Cu4 O2]' _cell_volume [78.8329] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.2500 0.2500 0.7500 1 O O1 2 0.0000 0.0000 0.0000 1 ]
0.4996962475131101
Ricci_MP
Cu2O
15.0925
15.2599
15.3306
15.2179
mp-361
1
407956754696742.56
842172297331659.6
1243498283305977.8
1588435511665187.2
data_[Cu4O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pn-3m] _cell_length_a [4.2878] _cell_length_b [4.2878] _cell_length_c [4.2878] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [224] _chemical_formula_structural [Cu2O] _chemical_formula_sum '[Cu4 O2]' _cell_volume [78.8329] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.2500 0.2500 0.7500 1 O O1 2 0.0000 0.0000 0.0000 1 ]
0.4996962475131101
Ricci_MP
Cu2O
14.6106
14.9254
15.0946
15.201
mp-362
0
22791824465449.758
66056159583704.53
132829559275199.58
243542903897992.03
data_[Ni9S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [5.7097] _cell_length_b [5.7097] _cell_length_c [7.1095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [Ni3S2] _chemical_formula_sum '[Ni9 S6]' _cell_volume [200.7192] _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 [ Ni Ni0 9 0.0000 0.2561 0.5000 1 S S1 6 0.0000 0.0000 0.2546 1 ]
0.0
Ricci_MP
Ni3S2
13.3578
13.8199
14.1233
14.3866
mp-362
1
24703842519833.98
69925584139260.57
138781422316430.12
250958740571599.12
data_[Ni9S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R32] _cell_length_a [5.7097] _cell_length_b [5.7097] _cell_length_c [7.1095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [155] _chemical_formula_structural [Ni3S2] _chemical_formula_sum '[Ni9 S6]' _cell_volume [200.7192] _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 [ Ni Ni0 9 0.0000 0.2561 0.5000 1 S S1 6 0.0000 0.0000 0.2546 1 ]
0.0
Ricci_MP
Ni3S2
13.3928
13.8446
14.1423
14.3996
mp-364
0
51290754752660.98
193167585963043.4
468075336277350.8
1133706089446736.2
data_[Al1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.0067] _cell_length_b [3.0067] _cell_length_c [3.0067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AlRh] _chemical_formula_sum '[Al1 Rh1]' _cell_volume [27.1820] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.0000 1 Rh Rh1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
AlRh
13.71
14.2859
14.6703
15.0545
mp-364
1
75882216906045.27
215602202036391.4
513872102816206.8
1224873369789333.0
data_[Al1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.0067] _cell_length_b [3.0067] _cell_length_c [3.0067] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [AlRh] _chemical_formula_sum '[Al1 Rh1]' _cell_volume [27.1820] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 1 0.0000 0.0000 0.0000 1 Rh Rh1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
AlRh
13.8801
14.3337
14.7109
15.0881
mp-365
0
191494447621600.0
559137619044347.1
1000551564790543.4
1563043556515795.2
data_[Mg4B16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4879] _cell_length_b [4.3973] _cell_length_c [7.4238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MgB4] _chemical_formula_sum '[Mg4 B16]' _cell_volume [179.1520] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0455 0.2500 0.8622 1 B B1 8 0.1323 0.0580 0.5632 1 B B2 4 0.0532 0.2500 0.3529 1 B B3 4 0.2223 0.2500 0.1536 1 ]
0.37060544248127
Ricci_MP
MgB4
14.2822
14.7475
15.0002
15.194
mp-365
1
2061189504013760.0
3219056739187314.5
3989472660952765.5
4328999648771877.0
data_[Mg4B16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.4879] _cell_length_b [4.3973] _cell_length_c [7.4238] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [MgB4] _chemical_formula_sum '[Mg4 B16]' _cell_volume [179.1520] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0455 0.2500 0.8622 1 B B1 8 0.1323 0.0580 0.5632 1 B B2 4 0.0532 0.2500 0.3529 1 B B3 4 0.2223 0.2500 0.1536 1 ]
0.37060544248127
Ricci_MP
MgB4
15.3141
15.5077
15.6009
15.6364
mp-367
0
415690254942.4671
70070604064.68523
1200424686466.1594
13510642880169.89
data_[Sm16Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [9.4037] _cell_length_b [9.4037] _cell_length_c [9.4037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Sm4Sb3] _chemical_formula_sum '[Sm16 Sb12]' _cell_volume [831.5710] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 16 0.0714 0.4286 0.5714 1 Sb Sb1 12 0.0000 0.2500 0.8750 1 ]
0.0
Ricci_MP
Sm4Sb3
11.6188
10.8455
12.0793
13.1307
mp-367
1
3066920653705.3594
2326955545579.1943
46504782052.90357
5258301914251.494
data_[Sm16Sb12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [9.4037] _cell_length_b [9.4037] _cell_length_c [9.4037] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Sm4Sb3] _chemical_formula_sum '[Sm16 Sb12]' _cell_volume [831.5710] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 16 0.0714 0.4286 0.5714 1 Sb Sb1 12 0.0000 0.2500 0.8750 1 ]
0.0
Ricci_MP
Sm4Sb3
12.4867
12.3668
10.6675
12.7208
mp-368
0
314618228350524.06
280887609470690.16
262696615950173.7
244676594332334.1
data_[P8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.6612] _cell_length_b [8.4871] _cell_length_c [7.1844] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3524] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [P2O3] _chemical_formula_sum '[P8 O12]' _cell_volume [385.5033] _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 [ P P0 4 0.2515 0.0751 0.1347 1 P P1 2 0.2604 0.2500 0.4957 1 P P2 2 0.3615 0.7500 0.6408 1 O O3 4 0.1887 0.0992 0.3398 1 O O4 4 0.4865 0.5993 0.7776 1 O O5 2 0.1812 0.2500 0.0298 1 O O6 2 0.4788 0.7500 0.4674 1 ]
3.82770291635883
Ricci_MP
P2O3
14.4978
14.4485
14.4195
14.3886
mp-368
1
724980079388452.0
939507150710461.4
972941922880820.0
907077959528090.0
data_[P8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.6612] _cell_length_b [8.4871] _cell_length_c [7.1844] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3524] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [P2O3] _chemical_formula_sum '[P8 O12]' _cell_volume [385.5033] _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 [ P P0 4 0.2515 0.0751 0.1347 1 P P1 2 0.2604 0.2500 0.4957 1 P P2 2 0.3615 0.7500 0.6408 1 O O3 4 0.1887 0.0992 0.3398 1 O O4 4 0.4865 0.5993 0.7776 1 O O5 2 0.1812 0.2500 0.0298 1 O O6 2 0.4788 0.7500 0.4674 1 ]
3.82770291635883
Ricci_MP
P2O3
14.8603
14.9729
14.9881
14.9576
mp-369
0
102261681449606.86
221210613439559.47
341887170467929.6
561397173749992.8
data_[Tb9Al27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.2088] _cell_length_b [6.2088] _cell_length_c [21.2113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbAl3] _chemical_formula_sum '[Tb9 Al27]' _cell_volume [708.1257] _cell_formula_units_Z [9] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0000 0.0000 0.2180 1 Tb Tb1 3 0.0000 0.0000 0.0000 1 Al Al2 18 0.0404 0.5202 0.2230 1 Al Al3 9 0.0000 0.5000 0.0000 1 ]
0.0
Ricci_MP
TbAl3
14.0097
14.3448
14.5339
14.7493
mp-369
1
121011302139417.62
248176141652221.0
377709919733601.7
611402236895436.6
data_[Tb9Al27] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.2088] _cell_length_b [6.2088] _cell_length_c [21.2113] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TbAl3] _chemical_formula_sum '[Tb9 Al27]' _cell_volume [708.1257] _cell_formula_units_Z [9] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 6 0.0000 0.0000 0.2180 1 Tb Tb1 3 0.0000 0.0000 0.0000 1 Al Al2 18 0.0404 0.5202 0.2230 1 Al Al3 9 0.0000 0.5000 0.0000 1 ]
0.0
Ricci_MP
TbAl3
14.0828
14.3948
14.5772
14.7863
mp-370
0
6770568210048120.0
8012564854907323.0
6834734425236245.0
2949006573518335.5
data_[Cd4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.5065] _cell_length_b [5.5065] _cell_length_c [5.5065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CdS] _chemical_formula_sum '[Cd4 S4]' _cell_volume [166.9645] _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 [ Cd Cd0 4 0.0000 0.0000 0.0000 1 S S1 4 0.0000 0.0000 0.5000 1 ]
0.28370588812436
Ricci_MP
CdS
15.8306
15.9038
15.8347
15.4697
mp-370
1
495931013775535.75
1240219213715755.8
1910440496934996.0
1687381014181997.2
data_[Cd4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.5065] _cell_length_b [5.5065] _cell_length_c [5.5065] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CdS] _chemical_formula_sum '[Cd4 S4]' _cell_volume [166.9645] _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 [ Cd Cd0 4 0.0000 0.0000 0.0000 1 S S1 4 0.0000 0.0000 0.5000 1 ]
0.28370588812436
Ricci_MP
CdS
14.6954
15.0935
15.2811
15.2272
mp-371
0
60717602234257.59
46699097182795.37
27774927562370.42
3300858398285.2417
data_[La3Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0801] _cell_length_b [5.0801] _cell_length_c [5.0801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [La3Tl] _chemical_formula_sum '[La3 Tl1]' _cell_volume [131.1025] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.5000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
La3Tl
13.7833
13.6693
13.4437
12.5186
mp-371
1
48291651922537.57
32787631815837.27
17966141996262.754
1160654227388.4724
data_[La3Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [5.0801] _cell_length_b [5.0801] _cell_length_c [5.0801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [La3Tl] _chemical_formula_sum '[La3 Tl1]' _cell_volume [131.1025] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 3 0.0000 0.5000 0.5000 1 Tl Tl1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
La3Tl
13.6839
13.5157
13.2545
12.0647
mp-374
0
121031499208820.77
273128060956123.9
439331694804825.5
623686720974837.4
data_[Cr1B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [2.9593] _cell_length_b [2.9593] _cell_length_c [3.0319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CrB2] _chemical_formula_sum '[Cr1 B2]' _cell_volume [22.9941] _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 [ Cr Cr0 1 0.0000 0.0000 0.0000 1 B B1 2 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
CrB2
14.0829
14.4364
14.6428
14.795
mp-374
1
119946907434248.0
269798338979000.25
435046310723873.06
619188802697932.9
data_[Cr1B2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cr 1.6600 1.4000 0.9400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [2.9593] _cell_length_b [2.9593] _cell_length_c [3.0319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CrB2] _chemical_formula_sum '[Cr1 B2]' _cell_volume [22.9941] _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 [ Cr Cr0 1 0.0000 0.0000 0.0000 1 B B1 2 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
CrB2
14.079
14.431
14.6385
14.7918
mp-375
0
1100393753661080.0
1942909671201272.0
2718124166533383.5
3731140596889532.0
data_[U1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1648] _cell_length_b [4.1648] _cell_length_c [4.1648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [UO3] _chemical_formula_sum '[U1 O3]' _cell_volume [72.2406] _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 [ U U0 1 0.0000 0.0000 0.0000 1 O O1 3 0.0000 0.0000 0.5000 1 ]
1.63759468638673
Ricci_MP
UO3
15.0415
15.2885
15.4343
15.5718
mp-375
1
434673836486793.2
536502044404876.0
628071866050457.0
768834339433282.5
data_[U1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1648] _cell_length_b [4.1648] _cell_length_c [4.1648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [UO3] _chemical_formula_sum '[U1 O3]' _cell_volume [72.2406] _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 [ U U0 1 0.0000 0.0000 0.0000 1 O O1 3 0.0000 0.0000 0.5000 1 ]
1.63759468638673
Ricci_MP
UO3
14.6382
14.7296
14.798
14.8858
mp-377
0
20258513286660.105
197904381090117.03
499292089142677.44
901203151660047.6
data_[Lu1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.3573] _cell_length_b [3.3573] _cell_length_c [3.3573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LuRh] _chemical_formula_sum '[Lu1 Rh1]' _cell_volume [37.8419] _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 [ Lu Lu0 1 0.0000 0.0000 0.0000 1 Rh Rh1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
LuRh
13.3066
14.2965
14.6984
14.9548
mp-377
1
75643548744729.88
387171901992097.8
801832000364546.1
1285740504476481.5
data_[Lu1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.3573] _cell_length_b [3.3573] _cell_length_c [3.3573] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LuRh] _chemical_formula_sum '[Lu1 Rh1]' _cell_volume [37.8419] _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 [ Lu Lu0 1 0.0000 0.0000 0.0000 1 Rh Rh1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
LuRh
13.8788
14.5879
14.9041
15.1092
mp-378
0
39245952466967.11
112913313489091.88
206913391464412.9
329888714898176.2
data_[Er4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2388] _cell_length_b [10.4352] _cell_length_c [3.8044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ErSi] _chemical_formula_sum '[Er4 Si4]' _cell_volume [168.2792] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.1402 0.2500 1 Si Si1 4 0.0000 0.4227 0.2500 1 ]
0.0
Ricci_MP
ErSi
13.5938
14.0527
14.3158
14.5184
mp-378
1
41515341467871.25
116923789150211.92
211421193840121.5
335641486114654.94
data_[Er4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2388] _cell_length_b [10.4352] _cell_length_c [3.8044] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [ErSi] _chemical_formula_sum '[Er4 Si4]' _cell_volume [168.2792] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.1402 0.2500 1 Si Si1 4 0.0000 0.4227 0.2500 1 ]
0.0
Ricci_MP
ErSi
13.6182
14.0679
14.3251
14.5259
mp-380
0
778091839636189.0
1492149497795964.2
2124068585697899.2
2887892405547113.0
data_[Zn2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.0535] _cell_length_b [4.0535] _cell_length_c [6.6624] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [ZnSe] _chemical_formula_sum '[Zn2 Se2]' _cell_volume [94.8044] _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 2 0.3333 0.6667 0.0006 1 Se Se1 2 0.3333 0.6667 0.3744 1 ]
1.2004029876000402
Ricci_MP
ZnSe
14.891
15.1738
15.3272
15.4606
mp-380
1
78450424196707.92
155814247002207.38
296902742134323.3
595703331679481.2
data_[Zn2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.0535] _cell_length_b [4.0535] _cell_length_c [6.6624] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [ZnSe] _chemical_formula_sum '[Zn2 Se2]' _cell_volume [94.8044] _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 2 0.3333 0.6667 0.0006 1 Se Se1 2 0.3333 0.6667 0.3744 1 ]
1.2004029876000402
Ricci_MP
ZnSe
13.8946
14.1926
14.4726
14.775
mp-382
0
3625112418357133.5
4063618547319120.0
3201599795468686.0
1133163959862748.0
data_[Th12As16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [8.9009] _cell_length_b [8.9009] _cell_length_c [8.9009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Th3As4] _chemical_formula_sum '[Th12 As16]' _cell_volume [705.1786] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 12 0.0000 0.2500 0.3750 1 As As1 16 0.0790 0.0790 0.0790 1 ]
0.2789983309241184
Ricci_MP
Th3As4
15.5593
15.6089
15.5054
15.0543
mp-382
1
361366654001545.44
826654691365084.6
1175866913287603.8
719141622581590.4
data_[Th12As16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [8.9009] _cell_length_b [8.9009] _cell_length_c [8.9009] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Th3As4] _chemical_formula_sum '[Th12 As16]' _cell_volume [705.1786] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 12 0.0000 0.2500 0.3750 1 As As1 16 0.0790 0.0790 0.0790 1 ]
0.2789983309241184
Ricci_MP
Th3As4
14.5579
14.9173
15.0704
14.8568
mp-383
0
412478822129785.5
797194320035852.6
1070250543938638.0
1206495698995469.2
data_[Rb4Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.1422] _cell_length_b [6.1422] _cell_length_c [8.1485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Rb2Te] _chemical_formula_sum '[Rb4 Te2]' _cell_volume [266.2315] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Rb Rb1 2 0.3333 0.6667 0.2500 1 Te Te2 2 0.3333 0.6667 0.7500 1 ]
1.37319527511104
Ricci_MP
Rb2Te
14.6154
14.9016
15.0295
15.0815
mp-383
1
118032021882397.88
322403676976220.06
606999230497366.5
1122953862846653.0
data_[Rb4Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [6.1422] _cell_length_b [6.1422] _cell_length_c [8.1485] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Rb2Te] _chemical_formula_sum '[Rb4 Te2]' _cell_volume [266.2315] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.0000 0.0000 0.0000 1 Rb Rb1 2 0.3333 0.6667 0.2500 1 Te Te2 2 0.3333 0.6667 0.7500 1 ]
1.37319527511104
Ricci_MP
Rb2Te
14.072
14.5084
14.7832
15.0504
mp-384
0
1093867895399846.8
2245428481815400.8
3089679363130010.0
3687312456771260.0
data_[Mg2P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.1904] _cell_length_b [5.1187] _cell_length_c [7.5967] _cell_angle_alpha [90.0000] _cell_angle_beta [98.5662] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [MgP4] _chemical_formula_sum '[Mg2 P8]' _cell_volume [199.5765] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 P P1 4 0.2530 0.2078 0.7538 1 P P2 4 0.3968 0.6087 0.0995 1 ]
0.57999704128397
Ricci_MP
MgP4
15.039
15.3513
15.4899
15.5667
mp-384
1
624078200777431.0
1287829289762113.8
1890326890691958.5
2570185457538084.0
data_[Mg2P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.1904] _cell_length_b [5.1187] _cell_length_c [7.5967] _cell_angle_alpha [90.0000] _cell_angle_beta [98.5662] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [MgP4] _chemical_formula_sum '[Mg2 P8]' _cell_volume [199.5765] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.0000 0.0000 1 P P1 4 0.2530 0.2078 0.7538 1 P P2 4 0.3968 0.6087 0.0995 1 ]
0.57999704128397
Ricci_MP
MgP4
14.7952
15.1099
15.2765
15.41
mp-389
0
6852278021198.546
20005657201169.29
47834707901055.66
70117699400132.52
data_[Si4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6451] _cell_length_b [3.4691] _cell_length_c [6.1617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SiPd] _chemical_formula_sum '[Si4 Pd4]' _cell_volume [120.6661] _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 0.1768 0.2500 0.5727 1 Pd Pd1 4 0.0040 0.2500 0.1909 1 ]
0.0
Ricci_MP
SiPd
12.8358
13.3012
13.6797
13.8458
mp-389
1
11784857641480.932
23979421021226.414
52048912760996.88
65188572521066.31
data_[Si4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6451] _cell_length_b [3.4691] _cell_length_c [6.1617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SiPd] _chemical_formula_sum '[Si4 Pd4]' _cell_volume [120.6661] _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 0.1768 0.2500 0.5727 1 Pd Pd1 4 0.0040 0.2500 0.1909 1 ]
0.0
Ricci_MP
SiPd
13.0713
13.3798
13.7164
13.8142
mp-390
0
1273470783962928.2
1902602628782754.8
2280150501241223.5
2512183876303204.5
data_[Ti4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [3.8027] _cell_length_b [3.8027] _cell_length_c [9.7478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [TiO2] _chemical_formula_sum '[Ti4 O8]' _cell_volume [140.9584] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 O O1 8 0.0000 0.0000 0.2062 1 ]
2.06220112013817
Ricci_MP
TiO2
15.105
15.2793
15.358
15.4001
mp-390
1
566463600120561.4
1159790815422520.8
1685372450087332.8
2280175645312046.5
data_[Ti4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [3.8027] _cell_length_b [3.8027] _cell_length_c [9.7478] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [TiO2] _chemical_formula_sum '[Ti4 O8]' _cell_volume [140.9584] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.0000 1 O O1 8 0.0000 0.0000 0.2062 1 ]
2.06220112013817
Ricci_MP
TiO2
14.7532
15.0644
15.2267
15.358
mp-391
0
52693877410171.59
148120043387285.2
342495769304659.2
905822718297484.0
data_[Ho8Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.8434] _cell_length_b [7.8434] _cell_length_c [7.8434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [HoAl2] _chemical_formula_sum '[Ho8 Al16]' _cell_volume [482.5231] _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 [ Ho Ho0 8 0.0000 0.0000 0.5000 1 Al Al1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
HoAl2
13.7218
14.1706
14.5347
14.957
mp-391
1
47360783190589.664
135581583034438.72
326615294548162.44
884560240283673.6
data_[Ho8Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.8434] _cell_length_b [7.8434] _cell_length_c [7.8434] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [HoAl2] _chemical_formula_sum '[Ho8 Al16]' _cell_volume [482.5231] _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 [ Ho Ho0 8 0.0000 0.0000 0.5000 1 Al Al1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
HoAl2
13.6754
14.1322
14.514
14.9467
mp-392
0
100681373489819.62
213816530283304.72
379969920007765.44
657409752496722.1
data_[U12Sb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [9.1022] _cell_length_b [9.1022] _cell_length_c [9.1022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [U3Sb4] _chemical_formula_sum '[U12 Sb16]' _cell_volume [754.1246] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 12 0.0000 0.2500 0.8750 1 Sb Sb1 16 0.0796 0.4204 0.5796 1 ]
0.0
Ricci_MP
U3Sb4
14.0029
14.33
14.5797
14.8178
mp-392
1
86994058748022.81
199998533303400.1
367306539419204.94
645483325346545.9
data_[U12Sb16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [9.1022] _cell_length_b [9.1022] _cell_length_c [9.1022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [U3Sb4] _chemical_formula_sum '[U12 Sb16]' _cell_volume [754.1246] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 12 0.0000 0.2500 0.8750 1 Sb Sb1 16 0.0796 0.4204 0.5796 1 ]
0.0
Ricci_MP
U3Sb4
13.9395
14.301
14.565
14.8099
mp-393
0
10818575108302.602
45908588504292.28
18781901005684.457
44324327465116.73
data_[Pd32S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [9.0633] _cell_length_b [9.0633] _cell_length_c [9.0633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Pd16S7] _chemical_formula_sum '[Pd32 S14]' _cell_volume [744.4800] _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 [ Pd Pd0 24 0.0835 0.6689 0.6689 1 Pd Pd1 8 0.1147 0.1147 0.8853 1 S S2 8 0.1560 0.1560 0.1560 1 S S3 6 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
Pd16S7
13.0342
13.6619
13.2737
13.6466
mp-393
1
23113811664765.38
71878546819585.52
29644111224945.09
41234452281556.086
data_[Pd32S14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [9.0633] _cell_length_b [9.0633] _cell_length_c [9.0633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Pd16S7] _chemical_formula_sum '[Pd32 S14]' _cell_volume [744.4800] _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 [ Pd Pd0 24 0.0835 0.6689 0.6689 1 Pd Pd1 8 0.1147 0.1147 0.8853 1 S S2 8 0.1560 0.1560 0.1560 1 S S3 6 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
Pd16S7
13.3639
13.8566
13.4719
13.6153
mp-394
0
1367217508284187.2
3324629875891476.0
5332658396180083.0
7949561703481096.0
data_[Ce1Zn5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.3789] _cell_length_b [5.3789] _cell_length_c [4.2798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CeZn5] _chemical_formula_sum '[Ce1 Zn5]' _cell_volume [107.2366] _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 [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Zn Zn1 3 0.0000 0.5000 0.5000 1 Zn Zn2 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
CeZn5
15.1358
15.5217
15.7269
15.9003
mp-394
1
1344586774478175.8
3308842495850219.5
5330113745826606.0
7962998581371912.0
data_[Ce1Zn5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.3789] _cell_length_b [5.3789] _cell_length_c [4.2798] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CeZn5] _chemical_formula_sum '[Ce1 Zn5]' _cell_volume [107.2366] _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 [ Ce Ce0 1 0.0000 0.0000 0.0000 1 Zn Zn1 3 0.0000 0.5000 0.5000 1 Zn Zn2 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
CeZn5
15.1286
15.5197
15.7267
15.9011
mp-395
0
13119427954987.557
31143936256983.77
36291580420658.15
21440101552769.68
data_[Zr4Al12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0180] _cell_length_b [4.0180] _cell_length_c [17.3356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ZrAl3] _chemical_formula_sum '[Zr4 Al12]' _cell_volume [279.8697] _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 0.1187 1 Al Al1 4 0.0000 0.0000 0.3748 1 Al Al2 4 0.0000 0.5000 0.0000 1 Al Al3 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
ZrAl3
13.1179
13.4934
13.5598
13.3312
mp-395
1
11642933818306.018
35724484109270.32
40707995890815.92
20899618540272.062
data_[Zr4Al12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0180] _cell_length_b [4.0180] _cell_length_c [17.3356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [ZrAl3] _chemical_formula_sum '[Zr4 Al12]' _cell_volume [279.8697] _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 0.1187 1 Al Al1 4 0.0000 0.0000 0.3748 1 Al Al2 4 0.0000 0.5000 0.0000 1 Al Al3 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
ZrAl3
13.0661
13.553
13.6097
13.3201
mp-397
0
41912054614912.63
47780280655468.12
22872801700878.0
1429287797686.449
data_[K8Cd104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3c] _cell_length_a [14.1098] _cell_length_b [14.1098] _cell_length_c [14.1098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [226] _chemical_formula_structural [KCd13] _chemical_formula_sum '[K8 Cd104]' _cell_volume [2809.0940] _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 0.2500 0.2500 0.2500 1 Cd Cd1 96 0.0000 0.1212 0.1803 1 Cd Cd2 8 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
KCd13
13.6223
13.6792
13.3593
12.1551
mp-397
1
68860421908654.69
125216808165217.8
87269183498475.12
4358847236220.9824
data_[K8Cd104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3c] _cell_length_a [14.1098] _cell_length_b [14.1098] _cell_length_c [14.1098] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [226] _chemical_formula_structural [KCd13] _chemical_formula_sum '[K8 Cd104]' _cell_volume [2809.0940] _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 0.2500 0.2500 0.2500 1 Cd Cd1 96 0.0000 0.1212 0.1803 1 Cd Cd2 8 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
KCd13
13.838
14.0977
13.9409
12.6394
mp-398
0
1183877835084844.8
2538084112050359.0
3110811069456913.0
2907483158135511.5
data_[Er1Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2550] _cell_length_b [4.2550] _cell_length_c [4.2550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ErGa3] _chemical_formula_sum '[Er1 Ga3]' _cell_volume [77.0395] _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 [ Er Er0 1 0.0000 0.0000 0.0000 1 Ga Ga1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
ErGa3
15.0733
15.4045
15.4929
15.4635
mp-398
1
1140715651575475.2
2579133157417313.0
3191069009203673.0
2977237615991900.0
data_[Er1Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.2550] _cell_length_b [4.2550] _cell_length_c [4.2550] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ErGa3] _chemical_formula_sum '[Er1 Ga3]' _cell_volume [77.0395] _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 [ Er Er0 1 0.0000 0.0000 0.0000 1 Ga Ga1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
ErGa3
15.0572
15.4115
15.5039
15.4738
mp-399
0
747398516969605.6
1743258347630525.2
2690715527245386.0
3755421435729664.0
data_[Te2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0923] _cell_length_b [4.0923] _cell_length_c [5.3450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Te2Pt] _chemical_formula_sum '[Te2 Pt1]' _cell_volume [77.5203] _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 [ Te Te0 2 0.3333 0.6667 0.2549 1 Pt Pt1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Te2Pt
14.8736
15.2414
15.4299
15.5747
mp-399
1
730112769197991.2
1777291928843997.8
2803982705916668.0
3983254515530298.5
data_[Te2Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Te 2.1000 1.4000 1.2933 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0923] _cell_length_b [4.0923] _cell_length_c [5.3450] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Te2Pt] _chemical_formula_sum '[Te2 Pt1]' _cell_volume [77.5203] _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 [ Te Te0 2 0.3333 0.6667 0.2549 1 Pt Pt1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Te2Pt
14.8634
15.2498
15.4478
15.6002
mp-400
0
625849200105401.4
1226096742685185.5
1703642048887363.0
2270823515252854.5
data_[Nd8Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.0441] _cell_length_b [8.0441] _cell_length_c [8.0441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [NdAl2] _chemical_formula_sum '[Nd8 Al16]' _cell_volume [520.5101] _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 [ Nd Nd0 8 0.0000 0.0000 0.5000 1 Al Al1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
NdAl2
14.7965
15.0885
15.2314
15.3562
mp-400
1
675959849123440.2
1277309917683457.5
1731875331681932.8
2256733901204179.0
data_[Nd8Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.0441] _cell_length_b [8.0441] _cell_length_c [8.0441] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [NdAl2] _chemical_formula_sum '[Nd8 Al16]' _cell_volume [520.5101] _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 [ Nd Nd0 8 0.0000 0.0000 0.5000 1 Al Al1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
NdAl2
14.8299
15.1063
15.2385
15.3535
mp-401
0
414516021195398.5
971419395335975.4
1620690628475691.8
2574998021963704.5
data_[Sc32S48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [7.4384] _cell_length_b [10.4442] _cell_length_c [22.1588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Sc2S3] _chemical_formula_sum '[Sc32 S48]' _cell_volume [1721.4811] _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 [ Sc Sc0 16 0.0000 0.0000 0.0835 1 Sc Sc1 16 0.0000 0.0000 0.2523 1 S S2 32 0.0083 0.2547 0.4194 1 S S3 16 0.0094 0.2500 0.2500 1 ]
0.7843001113048501
Ricci_MP
Sc2S3
14.6175
14.9874
15.2097
15.4108
mp-401
1
866504044142469.0
1725885231533904.2
2444428639513148.5
3230886719668490.5
data_[Sc32S48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [7.4384] _cell_length_b [10.4442] _cell_length_c [22.1588] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [Sc2S3] _chemical_formula_sum '[Sc32 S48]' _cell_volume [1721.4811] _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 [ Sc Sc0 16 0.0000 0.0000 0.0835 1 Sc Sc1 16 0.0000 0.0000 0.2523 1 S S2 32 0.0083 0.2547 0.4194 1 S S3 16 0.0094 0.2500 0.2500 1 ]
0.7843001113048501
Ricci_MP
Sc2S3
14.9378
15.237
15.3882
15.5093
mp-402
0
877082421685557.5
1987939727787004.8
2692841063436597.0
2980645917901831.5
data_[Cd4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.0146] _cell_length_b [5.4824] _cell_length_c [5.2477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [CdP2] _chemical_formula_sum '[Cd4 P8]' _cell_volume [288.1195] _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 [ Cd Cd0 4 0.1520 0.1011 0.2478 1 P P1 4 0.0066 0.7249 0.0980 1 P P2 4 0.1195 0.4405 0.9016 1 ]
1.4388971614410102
Ricci_MP
CdP2
14.943
15.2984
15.4302
15.4743
mp-402
1
1086160800666190.4
1905490720929980.8
2482001182200142.0
3051839369842108.0
data_[Cd4P8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.0146] _cell_length_b [5.4824] _cell_length_c [5.2477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [CdP2] _chemical_formula_sum '[Cd4 P8]' _cell_volume [288.1195] _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 [ Cd Cd0 4 0.1520 0.1011 0.2478 1 P P1 4 0.0066 0.7249 0.0980 1 P P2 4 0.1195 0.4405 0.9016 1 ]
1.4388971614410102
Ricci_MP
CdP2
15.0359
15.28
15.3948
15.4846
mp-404
0
68875008358789.93
38537231915370.46
40987971053466.5
170435222882663.84
data_[Mn2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2200] _cell_length_b [4.2200] _cell_length_c [5.9461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [MnTe] _chemical_formula_sum '[Mn2 Te2]' _cell_volume [91.7054] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Te Te1 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
MnTe
13.8381
13.5859
13.6127
14.2316
mp-404
1
63044115549961.625
32902481541897.6
36070471388749.94
165798950475270.47
data_[Mn2Te2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.2200] _cell_length_b [4.2200] _cell_length_c [5.9461] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [MnTe] _chemical_formula_sum '[Mn2 Te2]' _cell_volume [91.7054] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.0000 0.0000 1 Te Te1 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
MnTe
13.7996
13.5172
13.5572
14.2196
mp-406
0
1652601482084743.2
2742554218159726.0
3635844744611080.0
4693751226303824.0
data_[Cd4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6290] _cell_length_b [6.6290] _cell_length_c [6.6290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdTe] _chemical_formula_sum '[Cd4 Te4]' _cell_volume [291.3087] _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 [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Te Te1 4 0.2500 0.2500 0.2500 1 ]
0.5893985744076
Ricci_MP
CdTe
15.2182
15.4382
15.5606
15.6715
mp-406
1
42361137469136.23
108870011522964.31
214528140247283.38
465863612411671.3
data_[Cd4Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.6290] _cell_length_b [6.6290] _cell_length_c [6.6290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [CdTe] _chemical_formula_sum '[Cd4 Te4]' _cell_volume [291.3087] _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 [ Cd Cd0 4 0.0000 0.0000 0.0000 1 Te Te1 4 0.2500 0.2500 0.2500 1 ]
0.5893985744076
Ricci_MP
CdTe
13.627
14.0369
14.3315
14.6683
mp-408
0
2430251597099911.5
3948737224818277.5
4391794368636125.5
2895997813483756.0
data_[Mg8Ge4] 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 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4254] _cell_length_b [6.4254] _cell_length_c [6.4254] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mg2Ge] _chemical_formula_sum '[Mg8 Ge4]' _cell_volume [265.2810] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.2500 0.2500 0.2500 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 ]
0.18720071526487
Ricci_MP
Mg2Ge
15.3857
15.5965
15.6426
15.4618
mp-408
1
793692214606152.4
1899933446687234.0
2730514964756252.0
2364887651403166.0
data_[Mg8Ge4] 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 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.4254] _cell_length_b [6.4254] _cell_length_c [6.4254] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Mg2Ge] _chemical_formula_sum '[Mg8 Ge4]' _cell_volume [265.2810] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.2500 0.2500 0.2500 1 Ge Ge1 4 0.0000 0.0000 0.0000 1 ]
0.18720071526487
Ricci_MP
Mg2Ge
14.8997
15.2787
15.4362
15.3738