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c-bone
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ricci_pf

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1
Material ID
string
dope_type
string
pf_at_300K
string
pf_at_500K
string
pf_at_700K
string
pf_at_1000K
string
CIF
string
gap
string
Database
string
Reduced Formula
string
norm_pf_at_300K
string
norm_pf_at_500K
string
norm_pf_at_700K
string
norm_pf_at_1000K
string
mp-850
0
17376754639135.016
62692405707869.6
75133570849302.17
128692210646136.86
data_[Sc8Ni16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.8794] _cell_length_b [6.8794] _cell_length_c [6.8794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [ScNi2] _chemical_formula_sum '[Sc8 Ni16]' _cell_volume [325.5709] _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 [ Sc Sc0 8 0.0000 0.0000 0.5000 1 Ni Ni1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
ScNi2
13.24
13.7972
13.8758
14.1096
mp-850
1
17916216704123.77
70602262094021.19
86651487750824.94
139346131343191.72
data_[Sc8Ni16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.8794] _cell_length_b [6.8794] _cell_length_c [6.8794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [ScNi2] _chemical_formula_sum '[Sc8 Ni16]' _cell_volume [325.5709] _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 [ Sc Sc0 8 0.0000 0.0000 0.5000 1 Ni Ni1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
ScNi2
13.2532
13.8488
13.9378
14.1441
mp-855
0
91021979959163.95
426043203451885.7
814603375285737.6
1064160599251166.8
data_[Mg8Be104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Fm-3c] _cell_length_a [10.0858] _cell_length_b [10.0858] _cell_length_c [10.0858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [226] _chemical_formula_structural [MgBe13] _chemical_formula_sum '[Mg8 Be104]' _cell_volume [1025.9645] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.2500 0.2500 0.2500 1 Be Be1 96 0.0000 0.1125 0.1777 1 Be Be2 8 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
MgBe13
13.9591
14.6295
14.9109
15.027
mp-855
1
173184711716330.97
597996611381966.6
1020357877135771.4
1253443694703288.5
data_[Mg8Be104] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [Fm-3c] _cell_length_a [10.0858] _cell_length_b [10.0858] _cell_length_c [10.0858] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [226] _chemical_formula_structural [MgBe13] _chemical_formula_sum '[Mg8 Be104]' _cell_volume [1025.9645] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.2500 0.2500 0.2500 1 Be Be1 96 0.0000 0.1125 0.1777 1 Be Be2 8 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
MgBe13
14.2385
14.7767
15.0088
15.0981
mp-856
0
473212828702267.8
836647604918250.0
1119715374669948.4
1388385902126446.5
data_[Sn2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.8323] _cell_length_b [4.8323] _cell_length_c [3.2432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [SnO2] _chemical_formula_sum '[Sn2 O4]' _cell_volume [75.7340] _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 [ Sn Sn0 2 0.0000 0.0000 0.0000 1 O O1 4 0.1934 0.8066 0.5000 1 ]
0.65190312313402
Ricci_MP
SnO2
14.6751
14.9225
15.0491
15.1425
mp-856
1
82813843457505.62
247143808408464.62
473160950317025.75
905362573883894.6
data_[Sn2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mnm] _cell_length_a [4.8323] _cell_length_b [4.8323] _cell_length_c [3.2432] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [136] _chemical_formula_structural [SnO2] _chemical_formula_sum '[Sn2 O4]' _cell_volume [75.7340] _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 [ Sn Sn0 2 0.0000 0.0000 0.0000 1 O O1 4 0.1934 0.8066 0.5000 1 ]
0.65190312313402
Ricci_MP
SnO2
13.9181
14.3929
14.675
14.9568
mp-858
0
52592991178486.63
120384514226233.05
252621909312268.4
676261877643099.5
data_[Tm8Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.7990] _cell_length_b [7.7990] _cell_length_c [7.7990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [TmAl2] _chemical_formula_sum '[Tm8 Al16]' _cell_volume [474.3640] _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 [ Tm Tm0 8 0.0000 0.0000 0.0000 1 Al Al1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
TmAl2
13.7209
14.0806
14.4025
14.8301
mp-858
1
42793099387425.31
110732766310549.08
241443249670051.6
661866676755467.4
data_[Tm8Al16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.7990] _cell_length_b [7.7990] _cell_length_c [7.7990] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [TmAl2] _chemical_formula_sum '[Tm8 Al16]' _cell_volume [474.3640] _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 [ Tm Tm0 8 0.0000 0.0000 0.0000 1 Al Al1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
TmAl2
13.6314
14.0443
14.3828
14.8208
mp-861
0
1094631218374513.6
1001945888269530.6
635946688232947.9
195427055235474.97
data_[Hf8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.4090] _cell_length_b [6.4090] _cell_length_c [5.2315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Hf2Ni] _chemical_formula_sum '[Hf8 Ni4]' _cell_volume [214.8856] _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 8 0.1642 0.3358 0.0000 1 Ni Ni1 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
Hf2Ni
15.0393
15.0008
14.8034
14.291
mp-861
1
922005626793423.6
847160912600933.9
535936228005388.94
158665107207165.72
data_[Hf8Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.4090] _cell_length_b [6.4090] _cell_length_c [5.2315] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [Hf2Ni] _chemical_formula_sum '[Hf8 Ni4]' _cell_volume [214.8856] _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 8 0.1642 0.3358 0.0000 1 Ni Ni1 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
Hf2Ni
14.9647
14.928
14.7291
14.2005
mp-862
0
50127189052248.97
103614963543308.88
153201335308088.28
198227697503086.6
data_[Ca4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.2430] _cell_length_b [4.2430] _cell_length_c [13.6862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [CaSi2] _chemical_formula_sum '[Ca4 Si8]' _cell_volume [246.3874] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Si Si1 8 0.0000 0.0000 0.4162 1 ]
0.0
Ricci_MP
CaSi2
13.7001
14.0154
14.1853
14.2972
mp-862
1
52683708472617.48
115081886428057.88
170950555341118.28
220825233851033.1
data_[Ca4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.2430] _cell_length_b [4.2430] _cell_length_c [13.6862] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [CaSi2] _chemical_formula_sum '[Ca4 Si8]' _cell_volume [246.3874] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.0000 0.0000 0.0000 1 Si Si1 8 0.0000 0.0000 0.4162 1 ]
0.0
Ricci_MP
CaSi2
13.7217
14.061
14.2329
14.344
mp-863
0
466377055644785.06
498733368568847.7
570349967696090.4
607446135700613.9
data_[Pu8Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.0836] _cell_length_b [7.0836] _cell_length_c [7.0836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [PuCo2] _chemical_formula_sum '[Pu8 Co16]' _cell_volume [355.4372] _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 0.0000 0.0000 0.0000 1 Co Co1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
PuCo2
14.6687
14.6979
14.7561
14.7835
mp-863
1
457273867799965.06
486634561114757.06
560496659651701.8
602763250049649.8
data_[Pu8Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pu 1.2800 1.7500 0.9675 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.0836] _cell_length_b [7.0836] _cell_length_c [7.0836] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [PuCo2] _chemical_formula_sum '[Pu8 Co16]' _cell_volume [355.4372] _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 0.0000 0.0000 0.0000 1 Co Co1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
PuCo2
14.6602
14.6872
14.7486
14.7801
mp-865
0
1462535184308779.2
1532853209186777.2
1174459265535789.2
735726474265060.5
data_[Ca1B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1501] _cell_length_b [4.1501] _cell_length_c [4.1501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaB6] _chemical_formula_sum '[Ca1 B6]' _cell_volume [71.4782] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 B B1 6 0.2018 0.5000 0.5000 1 ]
0.03839526262646
Ricci_MP
CaB6
15.1651
15.1855
15.0698
14.8667
mp-865
1
1230242703011393.8
1040219323811484.4
690921620996771.9
387756877233419.1
data_[Ca1B6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1501] _cell_length_b [4.1501] _cell_length_c [4.1501] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [CaB6] _chemical_formula_sum '[Ca1 B6]' _cell_volume [71.4782] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 B B1 6 0.2018 0.5000 0.5000 1 ]
0.03839526262646
Ricci_MP
CaB6
15.09
15.0171
14.8394
14.5886
mp-869
0
91866475183213.77
174961570420742.78
219662430607132.0
279842305636542.9
data_[Ta2Al6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8592] _cell_length_b [3.8592] _cell_length_c [8.5708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TaAl3] _chemical_formula_sum '[Ta2 Al6]' _cell_volume [127.6481] _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 [ Ta Ta0 2 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.5000 0.2500 1 Al Al2 2 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
TaAl3
13.9632
14.2429
14.3418
14.4469
mp-869
1
141488044911370.47
247753295855492.16
318020515741916.9
499683344209297.75
data_[Ta2Al6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8592] _cell_length_b [3.8592] _cell_length_c [8.5708] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [TaAl3] _chemical_formula_sum '[Ta2 Al6]' _cell_volume [127.6481] _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 [ Ta Ta0 2 0.0000 0.0000 0.0000 1 Al Al1 4 0.0000 0.5000 0.2500 1 Al Al2 2 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
TaAl3
14.1507
14.394
14.5025
14.6987
mp-870
0
290034685040030.7
670839892730578.2
1078762111977144.6
1689508320678658.2
data_[Tl4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.3649] _cell_length_b [6.3649] _cell_length_c [7.4141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [TlN3] _chemical_formula_sum '[Tl4 N12]' _cell_volume [300.3573] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.2500 1 N N1 8 0.1321 0.3679 0.5000 1 N N2 4 0.0000 0.5000 0.0000 1 ]
1.7592023608570702
Ricci_MP
TlN3
14.4624
14.8266
15.0329
15.2278
mp-870
1
814262617866991.6
1604856565081766.2
2289492657039876.5
3095870376338573.0
data_[Tl4N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.3649] _cell_length_b [6.3649] _cell_length_c [7.4141] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [TlN3] _chemical_formula_sum '[Tl4 N12]' _cell_volume [300.3573] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 4 0.0000 0.0000 0.2500 1 N N1 8 0.1321 0.3679 0.5000 1 N N2 4 0.0000 0.5000 0.0000 1 ]
1.7592023608570702
Ricci_MP
TlN3
14.9108
15.2054
15.3597
15.4908
mp-871
0
57084132829323.0
10439976848011.35
4238810218738.574
8007188112593.657
data_[Fe4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [4.4482] _cell_length_b [4.4482] _cell_length_c [4.4482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [FeSi] _chemical_formula_sum '[Fe4 Si4]' _cell_volume [88.0155] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.1363 0.1363 0.1363 1 Si Si1 4 0.1592 0.3408 0.6592 1 ]
0.16729558797128
Ricci_MP
FeSi
13.7565
13.0187
12.6272
12.9035
mp-871
1
636733879115367.8
161255457429965.97
45634861133777.05
317290344487.94604
data_[Fe4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [4.4482] _cell_length_b [4.4482] _cell_length_c [4.4482] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [FeSi] _chemical_formula_sum '[Fe4 Si4]' _cell_volume [88.0155] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.1363 0.1363 0.1363 1 Si Si1 4 0.1592 0.3408 0.6592 1 ]
0.16729558797128
Ricci_MP
FeSi
14.804
14.2075
13.6593
11.5015
mp-872
0
140856451397641.78
410975979729817.2
876106604029059.1
1787501580946515.2
data_[Ba4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.3737] _cell_length_b [12.7759] _cell_length_c [4.7249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaSn] _chemical_formula_sum '[Ba4 Sn4]' _cell_volume [324.3847] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.1357 0.2500 1 Sn Sn1 4 0.0000 0.4270 0.2500 1 ]
0.0
Ricci_MP
BaSn
14.1488
14.6138
14.9426
15.2522
mp-872
1
169734487205476.53
487610423048015.5
1007856087582205.6
1957908981516809.5
data_[Ba4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.3737] _cell_length_b [12.7759] _cell_length_c [4.7249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaSn] _chemical_formula_sum '[Ba4 Sn4]' _cell_volume [324.3847] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.1357 0.2500 1 Sn Sn1 4 0.0000 0.4270 0.2500 1 ]
0.0
Ricci_MP
BaSn
14.2298
14.6881
15.0034
15.2918
mp-877
0
64387668417133.71
157532698482270.94
293164385594823.06
559452884607175.5
data_[Er4In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.3517] _cell_length_b [5.3517] _cell_length_c [6.6772] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Er2In] _chemical_formula_sum '[Er4 In2]' _cell_volume [165.6161] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.0000 1 Er Er1 2 0.3333 0.6667 0.7500 1 In In2 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
Er2In
13.8088
14.1974
14.4671
14.7478
mp-877
1
62274106904912.0
145901085999238.06
271687717839625.2
529993690559462.7
data_[Er4In2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.3517] _cell_length_b [5.3517] _cell_length_c [6.6772] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Er2In] _chemical_formula_sum '[Er4 In2]' _cell_volume [165.6161] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.0000 1 Er Er1 2 0.3333 0.6667 0.7500 1 In In2 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
Er2In
13.7943
14.1641
14.4341
14.7243
mp-878
0
320876363695350.0
550869840876882.56
738609193921386.9
938397561226043.6
data_[Ho12S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [10.1600] _cell_length_b [4.0143] _cell_length_c [17.6016] _cell_angle_alpha [90.0000] _cell_angle_beta [98.6113] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ho2S3] _chemical_formula_sum '[Ho12 S18]' _cell_volume [709.7867] _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 [ Ho Ho0 2 0.1240 0.7500 0.4299 1 Ho Ho1 2 0.1704 0.2500 0.2184 1 Ho Ho2 2 0.1879 0.7500 0.7207 1 Ho Ho3 2 0.1889 0.7500 0.0205 1 Ho Ho4 2 0.4509 0.2500 0.8854 1 Ho Ho5 2 0.4868 0.7500 0.3993 1 S S6 2 0.0074 0.7500 0.2682 1 S S7 2 0.0488 0.2500 0.0757 1 S S8 2 0.0521 0.7500 0.5752 1 S S9 2 0.2688 0.7500 0.8730 1 S S10 2 0.2898 0.2500 0.3689 1 S S11 2 0.3187 0.7500 0.1814 1 S S12 2 0.3624 0.2500 0.7181 1 S S13 2 0.3674 0.7500 0.5314 1 S S14 2 0.3847 0.2500 0.0327 1 ]
1.46130573604972
Ricci_MP
Ho2S3
14.5063
14.741
14.8684
14.9724
mp-878
1
251072663782483.9
607101556387166.9
949649172836587.6
1335703970921375.2
data_[Ho12S18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [10.1600] _cell_length_b [4.0143] _cell_length_c [17.6016] _cell_angle_alpha [90.0000] _cell_angle_beta [98.6113] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Ho2S3] _chemical_formula_sum '[Ho12 S18]' _cell_volume [709.7867] _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 [ Ho Ho0 2 0.1240 0.7500 0.4299 1 Ho Ho1 2 0.1704 0.2500 0.2184 1 Ho Ho2 2 0.1879 0.7500 0.7207 1 Ho Ho3 2 0.1889 0.7500 0.0205 1 Ho Ho4 2 0.4509 0.2500 0.8854 1 Ho Ho5 2 0.4868 0.7500 0.3993 1 S S6 2 0.0074 0.7500 0.2682 1 S S7 2 0.0488 0.2500 0.0757 1 S S8 2 0.0521 0.7500 0.5752 1 S S9 2 0.2688 0.7500 0.8730 1 S S10 2 0.2898 0.2500 0.3689 1 S S11 2 0.3187 0.7500 0.1814 1 S S12 2 0.3624 0.2500 0.7181 1 S S13 2 0.3674 0.7500 0.5314 1 S S14 2 0.3847 0.2500 0.0327 1 ]
1.46130573604972
Ricci_MP
Ho2S3
14.3998
14.7833
14.9776
15.1257
mp-879
0
913254298856930.4
1840724077239500.0
2565911699649463.5
3317493394190923.5
data_[La12Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [9.6861] _cell_length_b [9.6861] _cell_length_c [9.6861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [La3Te4] _chemical_formula_sum '[La12 Te16]' _cell_volume [908.7675] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 12 0.0000 0.2500 0.3750 1 Te Te1 16 0.0762 0.0762 0.0762 1 ]
0.0
Ricci_MP
La3Te4
14.9606
15.265
15.4092
15.5208
mp-879
1
866318052308061.4
1732742369833360.0
2418272845770485.0
3140934860238458.5
data_[La12Te16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [9.6861] _cell_length_b [9.6861] _cell_length_c [9.6861] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [La3Te4] _chemical_formula_sum '[La12 Te16]' _cell_volume [908.7675] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 12 0.0000 0.2500 0.3750 1 Te Te1 16 0.0762 0.0762 0.0762 1 ]
0.0
Ricci_MP
La3Te4
14.9377
15.2387
15.3835
15.4971
mp-880
0
11899908677329.838
14027842549537.648
15799420548905.244
34273439915595.742
data_[Pr6Fe51] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5975] _cell_length_b [8.5975] _cell_length_c [12.5225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr2Fe17] _chemical_formula_sum '[Pr6 Fe51]' _cell_volume [801.6101] _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 [ Pr Pr0 6 0.0000 0.0000 0.3410 1 Fe Fe1 18 -0.0000 0.2885 0.0000 1 Fe Fe2 18 0.0034 0.5017 0.8428 1 Fe Fe3 9 0.0000 0.5000 0.5000 1 Fe Fe4 6 0.0000 0.0000 0.0961 1 ]
0.0
Ricci_MP
Pr2Fe17
13.0755
13.147
13.1986
13.535
mp-880
1
11322077972340.85
13604708325307.236
15399175779806.195
33825396109764.77
data_[Pr6Fe51] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [8.5975] _cell_length_b [8.5975] _cell_length_c [12.5225] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Pr2Fe17] _chemical_formula_sum '[Pr6 Fe51]' _cell_volume [801.6101] _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 [ Pr Pr0 6 0.0000 0.0000 0.3410 1 Fe Fe1 18 -0.0000 0.2885 0.0000 1 Fe Fe2 18 0.0034 0.5017 0.8428 1 Fe Fe3 9 0.0000 0.5000 0.5000 1 Fe Fe4 6 0.0000 0.0000 0.0961 1 ]
0.0
Ricci_MP
Pr2Fe17
13.0539
13.1337
13.1875
13.5292
mp-882
0
113517085383185.14
226805482864724.84
354917949442728.1
535126094766696.56
data_[Ti6O1] 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 [P-31m] _cell_length_a [5.1133] _cell_length_b [5.1133] _cell_length_c [4.7497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Ti6O] _chemical_formula_sum '[Ti6 O1]' _cell_volume [107.5454] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 6 0.0000 0.3316 0.2608 1 O O1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Ti6O
14.0551
14.3557
14.5501
14.7285
mp-882
1
105850727333545.7
209675650763056.25
335729049150692.44
522709595575139.7
data_[Ti6O1] 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 [P-31m] _cell_length_a [5.1133] _cell_length_b [5.1133] _cell_length_c [4.7497] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Ti6O] _chemical_formula_sum '[Ti6 O1]' _cell_volume [107.5454] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 6 0.0000 0.3316 0.2608 1 O O1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Ti6O
14.0247
14.3215
14.526
14.7183
mp-883
0
1157003494244259.2
1910660752915579.2
1643996369797999.0
634309624233789.5
data_[Ho4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.8791] _cell_length_b [4.8791] _cell_length_c [4.8791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HoN] _chemical_formula_sum '[Ho4 N4]' _cell_volume [116.1497] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.0000 1 N N1 4 0.0000 0.0000 0.5000 1 ]
0.08430086719828
Ricci_MP
HoN
15.0633
15.2812
15.2159
14.8023
mp-883
1
702472720142572.4
1688292841021668.8
2500358606678856.5
2722664328439161.0
data_[Ho4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.8791] _cell_length_b [4.8791] _cell_length_c [4.8791] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HoN] _chemical_formula_sum '[Ho4 N4]' _cell_volume [116.1497] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 4 0.0000 0.0000 0.0000 1 N N1 4 0.0000 0.0000 0.5000 1 ]
0.08430086719828
Ricci_MP
HoN
14.8466
15.2274
15.398
15.435
mp-884
0
43694778795940.94
135508744744918.56
283113119281429.6
662378148718469.1
data_[Nd4Si8] 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 [I4_1/amd] _cell_length_a [4.1803] _cell_length_b [4.1803] _cell_length_c [14.2146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [NdSi2] _chemical_formula_sum '[Nd4 Si8]' _cell_volume [248.3975] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.5000 1 Si Si1 8 0.0000 0.0000 0.0837 1 ]
0.0
Ricci_MP
NdSi2
13.6404
14.132
14.452
14.8211
mp-884
1
41561041110343.76
124770435583790.56
262018487157130.1
622716352335285.2
data_[Nd4Si8] 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 [I4_1/amd] _cell_length_a [4.1803] _cell_length_b [4.1803] _cell_length_c [14.2146] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [NdSi2] _chemical_formula_sum '[Nd4 Si8]' _cell_volume [248.3975] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0000 0.0000 0.5000 1 Si Si1 8 0.0000 0.0000 0.0837 1 ]
0.0
Ricci_MP
NdSi2
13.6187
14.0961
14.4183
14.7943
mp-886
0
1115543813569878.4
1199434132485834.2
1178310280055404.8
1126954811840020.2
data_[Ga8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.4524] _cell_length_b [3.0830] _cell_length_c [5.8762] _cell_angle_alpha [90.0000] _cell_angle_beta [103.6836] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ga2O3] _chemical_formula_sum '[Ga8 O12]' _cell_volume [219.1855] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0899 0.0000 0.7948 1 Ga Ga1 4 0.1584 0.5000 0.3141 1 O O2 4 0.0041 0.5000 0.7435 1 O O3 4 0.1635 0.0000 0.1090 1 O O4 4 0.1736 0.0000 0.5643 1 ]
2.00840421424695
Ricci_MP
Ga2O3
15.0475
15.079
15.0713
15.0519
mp-886
1
109252738136837.58
317739265871734.5
595812724174924.1
1100168023159353.6
data_[Ga8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [12.4524] _cell_length_b [3.0830] _cell_length_c [5.8762] _cell_angle_alpha [90.0000] _cell_angle_beta [103.6836] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Ga2O3] _chemical_formula_sum '[Ga8 O12]' _cell_volume [219.1855] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0899 0.0000 0.7948 1 Ga Ga1 4 0.1584 0.5000 0.3141 1 O O2 4 0.0041 0.5000 0.7435 1 O O3 4 0.1635 0.0000 0.1090 1 O O4 4 0.1736 0.0000 0.5643 1 ]
2.00840421424695
Ricci_MP
Ga2O3
14.0384
14.5021
14.7751
15.0415
mp-888
0
705822549905702.9
2003460210347098.8
3765632028626903.0
6961962409467039.0
data_[Ca6As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.9162] _cell_length_b [7.9162] _cell_length_c [5.9208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [CaAs] _chemical_formula_sum '[Ca6 As6]' _cell_volume [321.3233] _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 [ Ca Ca0 3 0.0000 0.3169 0.0000 1 Ca Ca1 3 0.0000 0.6508 0.5000 1 As As2 4 0.3333 0.6667 0.2189 1 As As3 2 0.0000 0.0000 0.2859 1 ]
0.0
Ricci_MP
CaAs
14.8487
15.3018
15.5758
15.8427
mp-888
1
1898345531252880.8
3887748692346209.5
6183168650024765.0
9753403133816968.0
data_[Ca6As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.9162] _cell_length_b [7.9162] _cell_length_c [5.9208] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [CaAs] _chemical_formula_sum '[Ca6 As6]' _cell_volume [321.3233] _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 [ Ca Ca0 3 0.0000 0.3169 0.0000 1 Ca Ca1 3 0.0000 0.6508 0.5000 1 As As2 4 0.3333 0.6667 0.2189 1 As As3 2 0.0000 0.0000 0.2859 1 ]
0.0
Ricci_MP
CaAs
15.2784
15.5897
15.7912
15.9892
mp-889
0
98573863298572.98
239197366622262.1
406300654944243.25
695551608333255.4
data_[Cr6B8] 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 [Immm] _cell_length_a [2.9186] _cell_length_b [2.9428] _cell_length_c [13.0438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Cr3B4] _chemical_formula_sum '[Cr6 B8]' _cell_volume [112.0334] _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 [ Cr Cr0 4 0.0000 0.5000 0.3140 1 Cr Cr1 2 0.0000 0.0000 0.5000 1 B B2 4 0.0000 0.0000 0.0664 1 B B3 4 0.0000 0.5000 0.1398 1 ]
0.0
Ricci_MP
Cr3B4
13.9938
14.3788
14.6088
14.8423
mp-889
1
86342130900083.86
230420638318778.16
403658698255901.6
699241211171559.6
data_[Cr6B8] 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 [Immm] _cell_length_a [2.9186] _cell_length_b [2.9428] _cell_length_c [13.0438] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Cr3B4] _chemical_formula_sum '[Cr6 B8]' _cell_volume [112.0334] _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 [ Cr Cr0 4 0.0000 0.5000 0.3140 1 Cr Cr1 2 0.0000 0.0000 0.5000 1 B B2 4 0.0000 0.0000 0.0664 1 B B3 4 0.0000 0.5000 0.1398 1 ]
0.0
Ricci_MP
Cr3B4
13.9362
14.3625
14.606
14.8446
mp-890
0
229368938368742.4
53672331319912.1
41189442121528.19
615863677496507.2
data_[Nd8Ir16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.6978] _cell_length_b [7.6978] _cell_length_c [7.6978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [NdIr2] _chemical_formula_sum '[Nd8 Ir16]' _cell_volume [456.1446] _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 0.0000 1 Ir Ir1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
NdIr2
14.3605
13.7298
13.6148
14.7895
mp-890
1
121747364204339.72
6770331746992.063
106603812030202.31
751673065217728.6
data_[Nd8Ir16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.6978] _cell_length_b [7.6978] _cell_length_c [7.6978] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [NdIr2] _chemical_formula_sum '[Nd8 Ir16]' _cell_volume [456.1446] _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 0.0000 1 Ir Ir1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
NdIr2
14.0855
12.8306
14.0278
14.876
mp-891
0
143861426734320.88
332215706137401.44
555834661060572.5
965113827409718.0
data_[Ta2Ni6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.2463] _cell_length_b [5.1084] _cell_length_c [4.5425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [TaNi3] _chemical_formula_sum '[Ta2 Ni6]' _cell_volume [98.5351] _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 [ Ta Ta0 2 0.0000 0.0000 0.6510 1 Ni Ni1 4 0.0000 0.2497 0.1588 1 Ni Ni2 2 0.0000 0.5000 0.6805 1 ]
0.0
Ricci_MP
TaNi3
14.1579
14.5214
14.7449
14.9846
mp-891
1
133959256910531.31
322891645030985.94
548076239408291.1
959606401832300.0
data_[Ta2Ni6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.2463] _cell_length_b [5.1084] _cell_length_c [4.5425] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [TaNi3] _chemical_formula_sum '[Ta2 Ni6]' _cell_volume [98.5351] _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 [ Ta Ta0 2 0.0000 0.0000 0.6510 1 Ni Ni1 4 0.0000 0.2497 0.1588 1 Ni Ni2 2 0.0000 0.5000 0.6805 1 ]
0.0
Ricci_MP
TaNi3
14.127
14.5091
14.7388
14.9821
mp-893
0
314306484600756.8
752249996252972.4
1137177790393187.5
1511421093113789.8
data_[Zr4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.0301] _cell_length_b [3.8033] _cell_length_c [5.3281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ZrSi] _chemical_formula_sum '[Zr4 Si4]' _cell_volume [142.4631] _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 0.1756 0.2500 0.1247 1 Si Si1 4 0.0433 0.2500 0.6382 1 ]
0.0
Ricci_MP
ZrSi
14.4974
14.8764
15.0558
15.1794
mp-893
1
389794549970279.7
880614627012775.6
1311567820662849.2
1708627019873608.2
data_[Zr4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.0301] _cell_length_b [3.8033] _cell_length_c [5.3281] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ZrSi] _chemical_formula_sum '[Zr4 Si4]' _cell_volume [142.4631] _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 0.1756 0.2500 0.1247 1 Si Si1 4 0.0433 0.2500 0.6382 1 ]
0.0
Ricci_MP
ZrSi
14.5908
14.9448
15.1178
15.2326
mp-894
0
38089098424320.87
106687556900896.8
204903924679774.9
389825791752718.0
data_[Zn1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8762] _cell_length_b [2.8762] _cell_length_c [3.5468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnPt] _chemical_formula_sum '[Zn1 Pt1]' _cell_volume [29.3409] _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 [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Pt Pt1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
ZnPt
13.5808
14.0281
14.3116
14.5909
mp-894
1
59115960399721.46
109243660601483.3
203018457188388.8
382554143422012.06
data_[Zn1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.8762] _cell_length_b [2.8762] _cell_length_c [3.5468] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnPt] _chemical_formula_sum '[Zn1 Pt1]' _cell_volume [29.3409] _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 [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Pt Pt1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
ZnPt
13.7717
14.0384
14.3075
14.5827
mp-898
0
292369876347836.44
422954542162911.8
408035484165428.7
302968535707240.3
data_[Ho15Al45] 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 [R-3m] _cell_length_a [6.0803] _cell_length_b [6.0803] _cell_length_c [35.9784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HoAl3] _chemical_formula_sum '[Ho15 Al45]' _cell_volume [1151.9392] _cell_formula_units_Z [15] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0000 0.0000 0.1310 1 Ho Ho1 6 0.0000 0.0000 0.4001 1 Ho Ho2 3 0.0000 0.0000 0.0000 1 Al Al3 18 0.0029 0.5014 0.8662 1 Al Al4 18 0.0340 0.5170 0.3996 1 Al Al5 9 0.0000 0.5000 0.0000 1 ]
0.0
Ricci_MP
HoAl3
14.4659
14.6263
14.6107
14.4814
mp-898
1
328842294023850.6
459548838744266.3
422501696154849.44
300839858894618.2
data_[Ho15Al45] 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 [R-3m] _cell_length_a [6.0803] _cell_length_b [6.0803] _cell_length_c [35.9784] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [HoAl3] _chemical_formula_sum '[Ho15 Al45]' _cell_volume [1151.9392] _cell_formula_units_Z [15] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_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 6 0.0000 0.0000 0.1310 1 Ho Ho1 6 0.0000 0.0000 0.4001 1 Ho Ho2 3 0.0000 0.0000 0.0000 1 Al Al3 18 0.0029 0.5014 0.8662 1 Al Al4 18 0.0340 0.5170 0.3996 1 Al Al5 9 0.0000 0.5000 0.0000 1 ]
0.0
Ricci_MP
HoAl3
14.517
14.6623
14.6258
14.4783
mp-899
0
672269601867216.6
1541154239926353.2
2558037790330762.0
4182167186087461.5
data_[In1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.2436] _cell_length_b [3.2436] _cell_length_c [3.2436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [InRh] _chemical_formula_sum '[In1 Rh1]' _cell_volume [34.1267] _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 [ In In0 1 0.0000 0.0000 0.0000 1 Rh Rh1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
InRh
14.8275
15.1878
15.4079
15.6214
mp-899
1
708613295089583.9
1614960701869460.8
2663589980609822.0
4331692586429388.0
data_[In1Rh1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.2436] _cell_length_b [3.2436] _cell_length_c [3.2436] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [InRh] _chemical_formula_sum '[In1 Rh1]' _cell_volume [34.1267] _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 [ In In0 1 0.0000 0.0000 0.0000 1 Rh Rh1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
InRh
14.8504
15.2082
15.4255
15.6367
mp-900
0
622418427757788.9
1449888016400868.0
2409888545830947.5
3308663616442964.0
data_[Rh2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.7692] _cell_length_b [3.7692] _cell_length_c [5.6699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [RhSe] _chemical_formula_sum '[Rh2 Se2]' _cell_volume [69.7599] _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 [ Rh Rh0 2 0.0000 0.0000 0.0000 1 Se Se1 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
RhSe
14.7941
15.1613
15.382
15.5197
mp-900
1
647091162215399.9
1488261114420346.0
2435484795748286.5
3300929766619888.0
data_[Rh2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.7692] _cell_length_b [3.7692] _cell_length_c [5.6699] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [RhSe] _chemical_formula_sum '[Rh2 Se2]' _cell_volume [69.7599] _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 [ Rh Rh0 2 0.0000 0.0000 0.0000 1 Se Se1 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
RhSe
14.811
15.1727
15.3866
15.5186
mp-902
0
25873069770418.203
46121864779020.69
81966519084232.8
152117380493266.4
data_[Ba1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1215] _cell_length_b [4.1215] _cell_length_c [4.1215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaZn] _chemical_formula_sum '[Ba1 Zn1]' _cell_volume [70.0105] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
BaZn
13.4128
13.6639
13.9136
14.1822
mp-902
1
30808345662882.125
48275049356721.09
85643640771164.33
161722665773681.12
data_[Ba1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1215] _cell_length_b [4.1215] _cell_length_c [4.1215] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaZn] _chemical_formula_sum '[Ba1 Zn1]' _cell_volume [70.0105] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 1 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
BaZn
13.4887
13.6837
13.9327
14.2088
mp-903
0
94322048391466.44
198224667805362.4
245973236290049.84
188605928464667.3
data_[Zr8Cr16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.1452] _cell_length_b [7.1452] _cell_length_c [7.1452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [ZrCr2] _chemical_formula_sum '[Zr8 Cr16]' _cell_volume [364.7874] _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 [ Zr Zr0 8 0.0000 0.0000 0.5000 1 Cr Cr1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
ZrCr2
13.9746
14.2972
14.3909
14.2756
mp-903
1
86399295065550.72
188017132007665.6
238268537812738.0
185307427033362.7
data_[Zr8Cr16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Cr 1.6600 1.4000 0.9400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.1452] _cell_length_b [7.1452] _cell_length_c [7.1452] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [ZrCr2] _chemical_formula_sum '[Zr8 Cr16]' _cell_volume [364.7874] _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 [ Zr Zr0 8 0.0000 0.0000 0.5000 1 Cr Cr1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
ZrCr2
13.9365
14.2742
14.3771
14.2679
mp-905
0
694899262316194.6
732544486106445.9
660662081033066.1
542728075755188.56
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 [P-3c1] _cell_length_a [7.2465] _cell_length_b [7.2465] _cell_length_c [7.3909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [165] _chemical_formula_structural [LaF3] _chemical_formula_sum '[La6 F18]' _cell_volume [336.1107] _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 0.3427 0.2500 1 F F1 12 0.0608 0.3703 0.5799 1 F F2 4 0.3333 0.6667 0.8149 1 F F3 2 0.0000 0.0000 0.2500 1 ]
6.04290004224985
Ricci_MP
LaF3
14.8419
14.8648
14.82
14.7346
mp-905
1
119873003407652.7
69378199240129.09
47657898260346.414
32615454269955.598
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 [P-3c1] _cell_length_a [7.2465] _cell_length_b [7.2465] _cell_length_c [7.3909] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [165] _chemical_formula_structural [LaF3] _chemical_formula_sum '[La6 F18]' _cell_volume [336.1107] _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 0.3427 0.2500 1 F F1 12 0.0608 0.3703 0.5799 1 F F2 4 0.3333 0.6667 0.8149 1 F F3 2 0.0000 0.0000 0.2500 1 ]
6.04290004224985
Ricci_MP
LaF3
14.0787
13.8412
13.6781
13.5134
mp-909
0
1235647774152754.8
1849784941211394.0
2020010394409478.5
1894456745679490.0
data_[As8Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.5050] _cell_length_b [10.9676] _cell_length_c [12.9154] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0146] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [As2Se3] _chemical_formula_sum '[As8 Se12]' _cell_volume [599.5945] _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 [ As As0 4 0.1021 0.1821 0.9834 1 As As1 4 0.3777 0.1951 0.2631 1 Se Se2 4 0.1268 0.6263 0.0976 1 Se Se3 4 0.3131 0.1096 0.8415 1 Se Se4 4 0.4487 0.7119 0.8805 1 ]
1.435400498615
Ricci_MP
As2Se3
15.0919
15.2671
15.3054
15.2775
mp-909
1
1049280116703973.2
1428126691950320.0
1646392818883055.0
1821420557094858.0
data_[As8Se12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.5050] _cell_length_b [10.9676] _cell_length_c [12.9154] _cell_angle_alpha [90.0000] _cell_angle_beta [110.0146] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [As2Se3] _chemical_formula_sum '[As8 Se12]' _cell_volume [599.5945] _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 [ As As0 4 0.1021 0.1821 0.9834 1 As As1 4 0.3777 0.1951 0.2631 1 Se Se2 4 0.1268 0.6263 0.0976 1 Se Se3 4 0.3131 0.1096 0.8415 1 Se Se4 4 0.4487 0.7119 0.8805 1 ]
1.435400498615
Ricci_MP
As2Se3
15.0209
15.1548
15.2165
15.2604
mp-910
0
152196853256629.75
208592431223022.4
395955452463203.2
818743818426141.1
data_[Nb4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.5062] _cell_length_b [4.5062] _cell_length_c [4.5062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbC] _chemical_formula_sum '[Nb4 C4]' _cell_volume [91.5003] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
NbC
14.1824
14.3193
14.5976
14.9131
mp-910
1
140276252738724.62
205776441799244.4
392320395377319.8
811225944540065.6
data_[Nb4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.5062] _cell_length_b [4.5062] _cell_length_c [4.5062] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NbC] _chemical_formula_sum '[Nb4 C4]' _cell_volume [91.5003] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 4 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
NbC
14.147
14.3134
14.5936
14.9091
mp-912
0
1737496172607739.8
3794118385125797.0
4993748678216710.0
4774571544538132.0
data_[La8Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.8677] _cell_length_b [7.8677] _cell_length_c [7.8677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [LaPt2] _chemical_formula_sum '[La8 Pt16]' _cell_volume [487.0132] _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 [ La La0 8 0.0000 0.0000 0.0000 1 Pt Pt1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
LaPt2
15.2399
15.5791
15.6984
15.6789
mp-912
1
1857192098726900.8
3910060070725927.0
4923193246248138.0
4514364725263532.0
data_[La8Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.8677] _cell_length_b [7.8677] _cell_length_c [7.8677] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [LaPt2] _chemical_formula_sum '[La8 Pt16]' _cell_volume [487.0132] _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 [ La La0 8 0.0000 0.0000 0.0000 1 Pt Pt1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
LaPt2
15.2689
15.5922
15.6922
15.6546
mp-913
0
1316409313448004.2
1586935322261394.2
1592703135053774.0
1473745802082449.2
data_[Cd8P16] 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 [P4_32_12] _cell_length_a [5.3639] _cell_length_b [5.3639] _cell_length_c [20.0125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [96] _chemical_formula_structural [CdP2] _chemical_formula_sum '[Cd8 P16]' _cell_volume [575.7846] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 8 0.1265 0.6529 0.0485 1 P P1 8 0.0205 0.9758 0.6241 1 P P2 8 0.1925 0.2858 0.8155 1 ]
1.45760498784476
Ricci_MP
CdP2
15.1194
15.2006
15.2021
15.1684
mp-913
1
709875722917821.6
1261421866649759.2
1757189297491753.8
2352232796349550.5
data_[Cd8P16] 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 [P4_32_12] _cell_length_a [5.3639] _cell_length_b [5.3639] _cell_length_c [20.0125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [96] _chemical_formula_structural [CdP2] _chemical_formula_sum '[Cd8 P16]' _cell_volume [575.7846] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cd Cd0 8 0.1265 0.6529 0.0485 1 P P1 8 0.0205 0.9758 0.6241 1 P P2 8 0.1925 0.2858 0.8155 1 ]
1.45760498784476
Ricci_MP
CdP2
14.8512
15.1009
15.2448
15.3715
mp-916
0
27496558911551.93
78108062025239.31
209832109099649.56
580209471708503.1
data_[Dy8Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.6947] _cell_length_b [7.6947] _cell_length_c [7.6947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [DyPt2] _chemical_formula_sum '[Dy8 Pt16]' _cell_volume [455.5824] _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 [ Dy Dy0 8 0.0000 0.0000 0.0000 1 Pt Pt1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
DyPt2
13.4393
13.8927
14.3219
14.7636
mp-916
1
35235779494858.05
82781963837922.36
210989980459632.6
578873229263229.2
data_[Dy8Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.6947] _cell_length_b [7.6947] _cell_length_c [7.6947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [DyPt2] _chemical_formula_sum '[Dy8 Pt16]' _cell_volume [455.5824] _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 [ Dy Dy0 8 0.0000 0.0000 0.0000 1 Pt Pt1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
DyPt2
13.547
13.9179
14.3243
14.7626
mp-917
0
920141537167660.0
1085121896510438.4
1114074957843106.4
1054381250224843.6
data_[Ca4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1680] _cell_length_b [3.8426] _cell_length_c [7.4685] _cell_angle_alpha [90.0000] _cell_angle_beta [106.8739] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaC2] _chemical_formula_sum '[Ca4 C8]' _cell_volume [196.8500] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2043 0.0000 0.2471 1 C C1 4 0.0466 0.5000 0.9403 1 C C2 4 0.0791 0.0000 0.5648 1 ]
2.29719863115313
Ricci_MP
CaC2
14.9639
15.0355
15.0469
15.023
mp-917
1
812954298448576.0
1624028862984580.2
2367012588263204.5
3311077453010818.5
data_[Ca4C8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [7.1680] _cell_length_b [3.8426] _cell_length_c [7.4685] _cell_angle_alpha [90.0000] _cell_angle_beta [106.8739] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [CaC2] _chemical_formula_sum '[Ca4 C8]' _cell_volume [196.8500] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.2043 0.0000 0.2471 1 C C1 4 0.0466 0.5000 0.9403 1 C C2 4 0.0791 0.0000 0.5648 1 ]
2.29719863115313
Ricci_MP
CaC2
14.9101
15.2106
15.3742
15.52
mp-921
0
420372574057876.25
983800044628950.4
1189868052207984.5
822534233984573.0
data_[Y8Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.5744] _cell_length_b [7.5744] _cell_length_c [7.5744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [YRh2] _chemical_formula_sum '[Y8 Rh16]' _cell_volume [434.5484] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.0000 0.0000 0.5000 1 Rh Rh1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
YRh2
14.6236
14.9929
15.0755
14.9152
mp-921
1
459706389194608.06
1019407288260256.0
1183737204065837.0
786993816191911.6
data_[Y8Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.5744] _cell_length_b [7.5744] _cell_length_c [7.5744] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [YRh2] _chemical_formula_sum '[Y8 Rh16]' _cell_volume [434.5484] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 8 0.0000 0.0000 0.5000 1 Rh Rh1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
YRh2
14.6625
15.0083
15.0733
14.896
mp-925
0
854022095255630.1
1782610644004727.0
2218861888844164.8
2123786168090072.8
data_[V4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.1249] _cell_length_b [4.1249] _cell_length_c [4.1249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [VN] _chemical_formula_sum '[V4 N4]' _cell_volume [70.1859] _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 [ V V0 4 0.0000 0.0000 0.0000 1 N N1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
VN
14.9315
15.2511
15.3461
15.3271
mp-925
1
903553542483816.0
1841839933109859.2
2269940721179717.0
2155403050167444.8
data_[V4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.1249] _cell_length_b [4.1249] _cell_length_c [4.1249] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [VN] _chemical_formula_sum '[V4 N4]' _cell_volume [70.1859] _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 [ V V0 4 0.0000 0.0000 0.0000 1 N N1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
VN
14.956
15.2653
15.356
15.3335
mp-927
0
1879928390441760.8
3239641176259668.0
4006071866346535.0
4402215496767725.5
data_[Cu4P8] 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 [P2_1/c] _cell_length_a [5.8045] _cell_length_b [4.8201] _cell_length_c [7.5344] _cell_angle_alpha [90.0000] _cell_angle_beta [112.6785] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CuP2] _chemical_formula_sum '[Cu4 P8]' _cell_volume [194.5002] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.1460 0.0376 0.9182 1 P P1 4 0.2460 0.7224 0.1987 1 P P2 4 0.4063 0.1156 0.5802 1 ]
0.8231035446892101
Ricci_MP
CuP2
15.2741
15.5105
15.6027
15.6437
mp-927
1
831067013674371.5
1586513349297612.2
2418915580559547.5
3511024589298760.5
data_[Cu4P8] 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 [P2_1/c] _cell_length_a [5.8045] _cell_length_b [4.8201] _cell_length_c [7.5344] _cell_angle_alpha [90.0000] _cell_angle_beta [112.6785] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CuP2] _chemical_formula_sum '[Cu4 P8]' _cell_volume [194.5002] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 4 0.1460 0.0376 0.9182 1 P P1 4 0.2460 0.7224 0.1987 1 P P2 4 0.4063 0.1156 0.5802 1 ]
0.8231035446892101
Ricci_MP
CuP2
14.9196
15.2004
15.3836
15.5454
mp-928
0
630347390276255.6
250606142438123.47
3987110891193.7866
238015810117039.7
data_[Ho8Ir16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.5684] _cell_length_b [7.5684] _cell_length_c [7.5684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [HoIr2] _chemical_formula_sum '[Ho8 Ir16]' _cell_volume [433.5303] _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 0.0000 1 Ir Ir1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
HoIr2
14.7996
14.399
12.6007
14.3766
mp-928
1
481667425253781.7
145556448096935.8
1719517879142.8938
314635215811893.6
data_[Ho8Ir16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.5684] _cell_length_b [7.5684] _cell_length_c [7.5684] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [HoIr2] _chemical_formula_sum '[Ho8 Ir16]' _cell_volume [433.5303] _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 0.0000 1 Ir Ir1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
HoIr2
14.6827
14.163
12.2354
14.4978
mp-929
0
396352346239299.1
1158376842571081.0
1904177251910924.0
2473690787339883.0
data_[Zr8Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.9089] _cell_length_b [6.9089] _cell_length_c [6.9089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [ZrCo2] _chemical_formula_sum '[Zr8 Co16]' _cell_volume [329.7881] _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 [ Zr Zr0 8 0.0000 0.0000 0.0000 1 Co Co1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
ZrCo2
14.5981
15.0638
15.2797
15.3933
mp-929
1
387867553717962.06
1129063549171064.5
1852766850520604.0
2411077709667506.5
data_[Zr8Co16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [6.9089] _cell_length_b [6.9089] _cell_length_c [6.9089] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [ZrCo2] _chemical_formula_sum '[Zr8 Co16]' _cell_volume [329.7881] _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 [ Zr Zr0 8 0.0000 0.0000 0.0000 1 Co Co1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
ZrCo2
14.5887
15.0527
15.2678
15.3822
mp-932
0
960497480504000.4
1633624050002164.8
1848455403453180.8
1603779289433279.2
data_[Sc1Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1216] _cell_length_b [4.1216] _cell_length_c [4.1216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScGa3] _chemical_formula_sum '[Sc1 Ga3]' _cell_volume [70.0167] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Ga Ga1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
ScGa3
14.9825
15.2132
15.2668
15.2051
mp-932
1
1143264788507723.2
1805184187542427.2
2011708927788100.8
1725543907524829.8
data_[Sc1Ga3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1216] _cell_length_b [4.1216] _cell_length_c [4.1216] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ScGa3] _chemical_formula_sum '[Sc1 Ga3]' _cell_volume [70.0167] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 1 0.0000 0.0000 0.0000 1 Ga Ga1 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
ScGa3
15.0581
15.2565
15.3036
15.2369
mp-933
0
5821309222804.086
24951652277181.176
48246154388915.22
87968564223964.02
data_[Y4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8363] _cell_length_b [5.8363] _cell_length_c [5.8363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YAs] _chemical_formula_sum '[Y4 As4]' _cell_volume [198.7988] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 As As1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
YAs
12.765
13.3971
13.6835
13.9443
mp-933
1
17990246410653.67
48316626421153.81
97744863654386.64
192761467751626.4
data_[Y4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8363] _cell_length_b [5.8363] _cell_length_c [5.8363] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YAs] _chemical_formula_sum '[Y4 As4]' _cell_volume [198.7988] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Y Y0 4 0.0000 0.0000 0.0000 1 As As1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
YAs
13.255
13.6841
13.9901
14.285
mp-934
0
195088956502938.84
164770132898565.9
212567006083476.84
381523546009696.06
data_[Li1Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.4770] _cell_length_b [3.4770] _cell_length_c [3.4770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiTl] _chemical_formula_sum '[Li1 Tl1]' _cell_volume [42.0336] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
LiTl
14.2902
14.2169
14.3275
14.5815
mp-934
1
207708182035679.6
151396641346554.7
208408285981930.62
383134010623897.5
data_[Li1Tl1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Tl 1.6200 1.9000 1.3325 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.4770] _cell_length_b [3.4770] _cell_length_c [3.4770] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [LiTl] _chemical_formula_sum '[Li1 Tl1]' _cell_volume [42.0336] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.0000 0.0000 0.0000 1 Tl Tl1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
LiTl
14.3175
14.1801
14.3189
14.5834
mp-936
0
271977916708924.25
709240138601463.2
1174310271213814.0
1594633175919788.2
data_[Hg8Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [6.3864] _cell_length_b [6.3864] _cell_length_c [6.3864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Hg4Pt] _chemical_formula_sum '[Hg8 Pt2]' _cell_volume [260.4781] _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 [ Hg Hg0 8 0.2500 0.2500 0.2500 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Hg4Pt
14.4345
14.8508
15.0698
15.2027
mp-936
1
342890934844468.75
835613501584787.0
1296714200937059.8
1578059431139648.0
data_[Hg8Pt2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [6.3864] _cell_length_b [6.3864] _cell_length_c [6.3864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Hg4Pt] _chemical_formula_sum '[Hg8 Pt2]' _cell_volume [260.4781] _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 [ Hg Hg0 8 0.2500 0.2500 0.2500 1 Pt Pt1 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Hg4Pt
14.5352
14.922
15.1128
15.1981
mp-938
0
2019181447052668.8
4517444953013103.0
7055067517707916.0
1.0026505387535134e+16
data_[Ge3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2307] _cell_length_b [4.2307] _cell_length_c [10.8896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [GeTe] _chemical_formula_sum '[Ge3 Te3]' _cell_volume [168.7949] _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 [ Ge Ge0 3 0.0000 0.0000 0.0049 1 Te Te1 3 0.0000 0.0000 0.4741 1 ]
0.5645001581757
Ricci_MP
GeTe
15.3052
15.6549
15.8485
16.0011
mp-938
1
1616553031574705.0
5076559948495284.0
9717991024285080.0
1.572710454993236e+16
data_[Ge3Te3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ge 2.0100 1.2500 0.7700 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [4.2307] _cell_length_b [4.2307] _cell_length_c [10.8896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [GeTe] _chemical_formula_sum '[Ge3 Te3]' _cell_volume [168.7949] _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 [ Ge Ge0 3 0.0000 0.0000 0.0049 1 Te Te1 3 0.0000 0.0000 0.4741 1 ]
0.5645001581757
Ricci_MP
GeTe
15.2086
15.7056
15.9876
16.1966
mp-943
0
1590776515723287.2
1060073692727141.2
553116480372888.0
220890166377617.6
data_[Co24S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.2951] _cell_length_b [9.2951] _cell_length_c [9.2951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Co3S4] _chemical_formula_sum '[Co24 S32]' _cell_volume [803.0749] _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 [ Co Co0 16 0.1250 0.1250 0.1250 1 Co Co1 8 0.0000 0.0000 0.5000 1 S S2 32 0.1179 0.1179 0.8821 1 ]
0.0
Ricci_MP
Co3S4
15.2016
15.0253
14.7428
14.3442
mp-943
1
1315327953482504.8
924715131029895.4
483442302662305.7
189423295755382.9
data_[Co24S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [9.2951] _cell_length_b [9.2951] _cell_length_c [9.2951] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Co3S4] _chemical_formula_sum '[Co24 S32]' _cell_volume [803.0749] _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 [ Co Co0 16 0.1250 0.1250 0.1250 1 Co Co1 8 0.0000 0.0000 0.5000 1 S S2 32 0.1179 0.1179 0.8821 1 ]
0.0
Ricci_MP
Co3S4
15.119
14.966
14.6843
14.2774
mp-945
0
5301157565501.465
4746354994442.662
52084506548763.0
169370450195098.97
data_[Ni1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7188] _cell_length_b [2.7188] _cell_length_c [3.6277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiPt] _chemical_formula_sum '[Ni1 Pt1]' _cell_volume [26.8150] _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 [ Ni Ni0 1 0.5000 0.5000 0.5000 1 Pt Pt1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
NiPt
12.7244
12.6764
13.7167
14.2288
mp-945
1
5006693380707.367
5076416427456.995
51516293229080.16
165971577284140.88
data_[Ni1Pt1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.7188] _cell_length_b [2.7188] _cell_length_c [3.6277] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [NiPt] _chemical_formula_sum '[Ni1 Pt1]' _cell_volume [26.8150] _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 [ Ni Ni0 1 0.5000 0.5000 0.5000 1 Pt Pt1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
NiPt
12.6996
12.7056
13.7119
14.22