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c-bone
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ricci_pf

Dataset card Data Studio Files
xet
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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-2849
0
61389880050391.5
102796460771596.69
166694956984711.03
262559121476416.16
data_[U3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.2497] _cell_length_b [7.2497] _cell_length_c [3.9340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [US2] _chemical_formula_sum '[U3 S6]' _cell_volume [179.0607] _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 [ U U0 2 0.3333 0.6667 0.5000 1 U U1 1 0.0000 0.0000 0.0000 1 S S2 3 0.0000 0.2579 0.5000 1 S S3 3 0.0000 0.5919 0.0000 1 ]
0.0
Ricci_MP
US2
13.7881
14.012
14.2219
14.4192
mp-2849
1
63752029339945.17
104219018857752.31
168947126252330.78
265632089072916.88
data_[U3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [7.2497] _cell_length_b [7.2497] _cell_length_c [3.9340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [US2] _chemical_formula_sum '[U3 S6]' _cell_volume [179.0607] _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 [ U U0 2 0.3333 0.6667 0.5000 1 U U1 1 0.0000 0.0000 0.0000 1 S S2 3 0.0000 0.2579 0.5000 1 S S3 3 0.0000 0.5919 0.0000 1 ]
0.0
Ricci_MP
US2
13.8045
14.0179
14.2278
14.4243
mp-2850
0
61290398638978.56
232448361331538.62
414569748846107.25
700145140437933.8
data_[B4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [2.8873] _cell_length_b [4.7092] _cell_length_c [4.0912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [B2Os] _chemical_formula_sum '[B4 Os2]' _cell_volume [55.6277] _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 [ B B0 4 0.0000 0.1941 0.6380 1 Os Os1 2 0.0000 0.0000 0.1550 1 ]
0.0
Ricci_MP
B2Os
13.7874
14.3663
14.6176
14.8452
mp-2850
1
83086543896208.8
247220455002014.25
437070721899533.7
737054435136678.4
data_[B4Os2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 Os 2.2000 1.3000 0.6730 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [2.8873] _cell_length_b [4.7092] _cell_length_c [4.0912] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [B2Os] _chemical_formula_sum '[B4 Os2]' _cell_volume [55.6277] _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 [ B B0 4 0.0000 0.1941 0.6380 1 Os Os1 2 0.0000 0.0000 0.1550 1 ]
0.0
Ricci_MP
B2Os
13.9195
14.3931
14.6406
14.8675
mp-2851
0
152702104202514.22
433046368086816.0
964554248063544.4
1984328258926018.5
data_[V4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.6062] _cell_length_b [6.6062] _cell_length_c [5.6070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [VSb2] _chemical_formula_sum '[V4 Sb8]' _cell_volume [244.7013] _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 0.2500 1 Sb Sb1 8 0.1569 0.6569 0.5000 1 ]
0.0
Ricci_MP
VSb2
14.1838
14.6365
14.9843
15.2976
mp-2851
1
146140433173940.28
427634457051511.7
961133918282957.6
1974594918137613.5
data_[V4Sb8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.6062] _cell_length_b [6.6062] _cell_length_c [5.6070] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [VSb2] _chemical_formula_sum '[V4 Sb8]' _cell_volume [244.7013] _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 0.2500 1 Sb Sb1 8 0.1569 0.6569 0.5000 1 ]
0.0
Ricci_MP
VSb2
14.1648
14.6311
14.9828
15.2955
mp-2852
0
4045153358535209.5
4457544352549346.5
4664502711448651.0
4838244920988250.0
data_[C12N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [5.4502] _cell_length_b [5.4502] _cell_length_c [5.4502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [C3N4] _chemical_formula_sum '[C12 N16]' _cell_volume [161.8988] _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 [ C C0 12 0.0000 0.2500 0.8750 1 N N1 16 0.0340 0.0340 0.0340 1 ]
2.9019036089819803
Ricci_MP
C3N4
15.6069
15.6491
15.6688
15.6847
mp-2852
1
1753788196464963.2
3059505569694817.0
4146064415674108.0
5410712030873997.0
data_[C12N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [5.4502] _cell_length_b [5.4502] _cell_length_c [5.4502] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [C3N4] _chemical_formula_sum '[C12 N16]' _cell_volume [161.8988] _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 [ C C0 12 0.0000 0.2500 0.8750 1 N N1 16 0.0340 0.0340 0.0340 1 ]
2.9019036089819803
Ricci_MP
C3N4
15.244
15.4857
15.6176
15.7333
mp-2853
0
4850473235738819.0
7172657478560968.0
8197516942810611.0
5152528237104808.0
data_[Ga4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.2705] _cell_length_b [4.2705] _cell_length_c [4.2705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GaN] _chemical_formula_sum '[Ga4 N4]' _cell_volume [77.8802] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0000 0.0000 0.0000 1 N N1 4 0.0000 0.0000 0.5000 1 ]
0.4290010722448301
Ricci_MP
GaN
15.6858
15.8557
15.9137
15.712
mp-2853
1
578632697092530.9
1383192658832025.5
2262398160221882.0
2909489667312788.5
data_[Ga4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.2705] _cell_length_b [4.2705] _cell_length_c [4.2705] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [GaN] _chemical_formula_sum '[Ga4 N4]' _cell_volume [77.8802] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0000 0.0000 0.0000 1 N N1 4 0.0000 0.0000 0.5000 1 ]
0.4290010722448301
Ricci_MP
GaN
14.7624
15.1409
15.3546
15.4638
mp-2857
0
645932177961731.1
578280374632444.1
310089563297468.44
62500455130630.84
data_[Sc4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.5183] _cell_length_b [4.5183] _cell_length_c [4.5183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScN] _chemical_formula_sum '[Sc4 N4]' _cell_volume [92.2419] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 N N1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
ScN
14.8102
14.7621
14.4915
13.7959
mp-2857
1
839839657896503.6
1437983014688035.2
1626681768042838.0
1600230313625855.2
data_[Sc4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.5183] _cell_length_b [4.5183] _cell_length_c [4.5183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ScN] _chemical_formula_sum '[Sc4 N4]' _cell_volume [92.2419] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.0000 1 N N1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
ScN
14.9242
15.1578
15.2113
15.2042
mp-2858
0
920592432716190.0
1264409934753832.0
1512568824533293.2
1715519619334930.2
data_[Zr4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2336] _cell_length_b [5.2685] _cell_length_c [5.4185] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0548] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [ZrO2] _chemical_formula_sum '[Zr4 O8]' _cell_volume [147.1104] _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 0.2760 0.5442 0.7103 1 O O1 4 0.0610 0.6802 0.3546 1 O O2 4 0.4530 0.2443 0.4781 1 ]
3.47369641803216
Ricci_MP
ZrO2
14.9641
15.1019
15.1797
15.2344
mp-2858
1
815085223821985.9
1249443364742357.2
1542146887839475.2
1780299090150572.8
data_[Zr4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.2336] _cell_length_b [5.2685] _cell_length_c [5.4185] _cell_angle_alpha [90.0000] _cell_angle_beta [100.0548] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [ZrO2] _chemical_formula_sum '[Zr4 O8]' _cell_volume [147.1104] _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 0.2760 0.5442 0.7103 1 O O1 4 0.0610 0.6802 0.3546 1 O O2 4 0.4530 0.2443 0.4781 1 ]
3.47369641803216
Ricci_MP
ZrO2
14.9112
15.0967
15.1881
15.2505
mp-2863
0
2134998511338032.8
4682563927403743.0
6653261893010273.0
8277827272599027.0
data_[Ce4Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3261] _cell_length_b [7.3261] _cell_length_c [7.3261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeCd3] _chemical_formula_sum '[Ce4 Cd12]' _cell_volume [393.2055] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Cd Cd1 8 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
CeCd3
15.3294
15.6705
15.823
15.9179
mp-2863
1
2118409944186136.0
4694405796647991.0
6692064998221033.0
8339363829941819.0
data_[Ce4Cd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cd 1.6900 1.5500 1.0900 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.3261] _cell_length_b [7.3261] _cell_length_c [7.3261] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CeCd3] _chemical_formula_sum '[Ce4 Cd12]' _cell_volume [393.2055] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.0000 0.0000 1 Cd Cd1 8 0.2500 0.2500 0.2500 1 Cd Cd2 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
CeCd3
15.326
15.6716
15.8256
15.9211
mp-2865
0
565415562254544.9
849580157993898.0
855550768417794.9
484331278481314.5
data_[K16Cu8F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [5.9352] _cell_length_b [5.9352] _cell_length_c [25.7896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [142] _chemical_formula_structural [K2CuF4] _chemical_formula_sum '[K16 Cu8 F32]' _cell_volume [908.4923] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 16 0.0000 0.0000 0.0710 1 Cu Cu1 8 0.0000 0.0000 0.2500 1 F F2 16 0.0000 0.0000 0.1732 1 F F3 16 0.2319 0.2319 0.2500 1 ]
0.33879533474893
Ricci_MP
K2CuF4
14.7524
14.9292
14.9322
14.6851
mp-2865
1
1469581851432235.8
1285533378245311.5
551468878206091.3
4438712497582.253
data_[K16Cu8F32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Cu 1.9000 1.3500 0.8200 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I4_1/acd] _cell_length_a [5.9352] _cell_length_b [5.9352] _cell_length_c [25.7896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [142] _chemical_formula_structural [K2CuF4] _chemical_formula_sum '[K16 Cu8 F32]' _cell_volume [908.4923] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 16 0.0000 0.0000 0.0710 1 Cu Cu1 8 0.0000 0.0000 0.2500 1 F F2 16 0.0000 0.0000 0.1732 1 F F3 16 0.2319 0.2319 0.2500 1 ]
0.33879533474893
Ricci_MP
K2CuF4
15.1672
15.1091
14.7415
12.6473
mp-2866
0
980403225975628.4
2759543876802269.0
4606032480804161.0
6305606590839229.0
data_[Yb2Fe4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9793] _cell_length_b [3.9793] _cell_length_c [9.4855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Yb(FeSi)2] _chemical_formula_sum '[Yb2 Fe4 Si4]' _cell_volume [150.1982] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.5000 0.2500 1 Si Si2 4 0.0000 0.0000 0.3634 1 ]
0.0
Ricci_MP
Yb(FeSi)2
14.9914
15.4408
15.6633
15.7997
mp-2866
1
1005687803202821.2
2831793387695172.0
4697584734762712.0
6380770931019327.0
data_[Yb2Fe4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9793] _cell_length_b [3.9793] _cell_length_c [9.4855] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Yb(FeSi)2] _chemical_formula_sum '[Yb2 Fe4 Si4]' _cell_volume [150.1982] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.5000 0.2500 1 Si Si2 4 0.0000 0.0000 0.3634 1 ]
0.0
Ricci_MP
Yb(FeSi)2
15.0025
15.4521
15.6719
15.8049
mp-2868
0
505012539402914.7
630353250389632.8
762448879951652.1
994955716623773.6
data_[Th22Ru24C36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [10.8311] _cell_length_b [10.8311] _cell_length_c [10.8311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Th11(Ru2C3)6] _chemical_formula_sum '[Th22 Ru24 C36]' _cell_volume [1270.6393] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 12 0.0000 0.2500 0.5000 1 Th Th1 8 0.2029 0.2029 0.7971 1 Th Th2 2 0.0000 0.0000 0.0000 1 Ru Ru3 24 0.0851 0.0851 0.2828 1 C C4 24 0.0489 0.2627 0.2627 1 C C5 12 0.0000 0.0000 0.4347 1 ]
0.0
Ricci_MP
Th11(Ru2C3)6
14.7033
14.7996
14.8822
14.9978
mp-2868
1
529899459666032.0
638766353781718.5
761895059597769.6
985491757147336.0
data_[Th22Ru24C36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ru 2.2000 1.3000 0.6610 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [10.8311] _cell_length_b [10.8311] _cell_length_c [10.8311] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Th11(Ru2C3)6] _chemical_formula_sum '[Th22 Ru24 C36]' _cell_volume [1270.6393] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 12 0.0000 0.2500 0.5000 1 Th Th1 8 0.2029 0.2029 0.7971 1 Th Th2 2 0.0000 0.0000 0.0000 1 Ru Ru3 24 0.0851 0.0851 0.2828 1 C C4 24 0.0489 0.2627 0.2627 1 C C5 12 0.0000 0.0000 0.4347 1 ]
0.0
Ricci_MP
Th11(Ru2C3)6
14.7242
14.8053
14.8819
14.9937
mp-2873
0
1167534876743522.5
1947388103143545.5
2376862249973795.5
2733334414946795.5
data_[Ce2Cr4B12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cr 1.6600 1.4000 0.9400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0727] _cell_length_b [6.5366] _cell_length_c [8.3240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ce(CrB3)2] _chemical_formula_sum '[Ce2 Cr4 B12]' _cell_volume [167.1900] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.5000 0.1544 1 B B2 8 0.0000 0.2373 0.3036 1 B B3 4 0.0000 0.1424 0.5000 1 ]
0.0
Ricci_MP
Ce(CrB3)2
15.0673
15.2895
15.376
15.4367
mp-2873
1
1117360436003024.8
1866183013744024.8
2306202352958200.5
2687639432411549.0
data_[Ce2Cr4B12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Cr 1.6600 1.4000 0.9400 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [Immm] _cell_length_a [3.0727] _cell_length_b [6.5366] _cell_length_c [8.3240] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [71] _chemical_formula_structural [Ce(CrB3)2] _chemical_formula_sum '[Ce2 Cr4 B12]' _cell_volume [167.1900] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Cr Cr1 4 0.0000 0.5000 0.1544 1 B B2 8 0.0000 0.2373 0.3036 1 B B3 4 0.0000 0.1424 0.5000 1 ]
0.0
Ricci_MP
Ce(CrB3)2
15.0482
15.271
15.3629
15.4294
mp-2874
0
850567417985528.4
906652295963095.6
916790016147402.4
898236590187159.9
data_[In4Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.7202] _cell_length_b [8.7558] _cell_length_c [4.7637] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8849] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [In2Si2O7] _chemical_formula_sum '[In4 Si4 O14]' _cell_volume [273.2434] _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 [ In In0 4 0.0000 0.3083 0.0000 1 Si Si1 4 0.2192 0.0000 0.4092 1 O O2 8 0.2339 0.1554 0.2182 1 O O3 4 0.1103 0.5000 0.2841 1 O O4 2 0.0000 0.0000 0.5000 1 ]
2.70079787656465
Ricci_MP
In2Si2O7
14.9297
14.9574
14.9623
14.9534
mp-2874
1
179630809871895.34
469794582980415.6
828725025534086.0
1408796840107946.2
data_[In4Si4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.7202] _cell_length_b [8.7558] _cell_length_c [4.7637] _cell_angle_alpha [90.0000] _cell_angle_beta [102.8849] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [In2Si2O7] _chemical_formula_sum '[In4 Si4 O14]' _cell_volume [273.2434] _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 [ In In0 4 0.0000 0.3083 0.0000 1 Si Si1 4 0.2192 0.0000 0.4092 1 O O2 8 0.2339 0.1554 0.2182 1 O O3 4 0.1103 0.5000 0.2841 1 O O4 2 0.0000 0.0000 0.5000 1 ]
2.70079787656465
Ricci_MP
In2Si2O7
14.2544
14.6719
14.9184
15.1488
mp-2878
0
627527622407487.1
556136959886197.7
488053247358971.7
413157892674566.0
data_[Li12P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.6150] _cell_length_b [6.1768] _cell_length_c [5.0011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Li3PO4] _chemical_formula_sum '[Li12 P4 O16]' _cell_volume [327.9065] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.1636 0.5017 0.3021 1 Li Li1 4 0.0747 0.2500 0.7031 1 P P2 4 0.0888 0.7500 0.8063 1 O O3 8 0.1586 0.5438 0.7037 1 O O4 4 0.0493 0.2500 0.2972 1 O O5 4 0.0896 0.7500 0.1183 1 ]
5.727901062686491
Ricci_MP
Li3PO4
14.7976
14.7452
14.6885
14.6161
mp-2878
1
345315854837638.8
789944195855421.0
1239182738154728.0
1837861226292708.8
data_[Li12P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.6150] _cell_length_b [6.1768] _cell_length_c [5.0011] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Li3PO4] _chemical_formula_sum '[Li12 P4 O16]' _cell_volume [327.9065] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.1636 0.5017 0.3021 1 Li Li1 4 0.0747 0.2500 0.7031 1 P P2 4 0.0888 0.7500 0.8063 1 O O3 8 0.1586 0.5438 0.7037 1 O O4 4 0.0493 0.2500 0.2972 1 O O5 4 0.0896 0.7500 0.1183 1 ]
5.727901062686491
Ricci_MP
Li3PO4
14.5382
14.8976
15.0931
15.2643
mp-2879
0
936561009497478.6
1260415540077800.8
1285673055320509.2
1189546710567913.0
data_[Sr4Sn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.8175] _cell_length_b [8.1907] _cell_length_c [5.7864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrSnO3] _chemical_formula_sum '[Sr4 Sn4 O12]' _cell_volume [275.7146] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0325 0.2500 0.9929 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2142 0.5390 0.2134 1 O O3 4 0.0185 0.7500 0.5738 1 ]
1.7412020304336802
Ricci_MP
SrSnO3
14.9715
15.1005
15.1091
15.0754
mp-2879
1
204442159091877.56
518861058844770.06
906159294818643.6
1537671094878766.8
data_[Sr4Sn4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.8175] _cell_length_b [8.1907] _cell_length_c [5.7864] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SrSnO3] _chemical_formula_sum '[Sr4 Sn4 O12]' _cell_volume [275.7146] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0325 0.2500 0.9929 1 Sn Sn1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2142 0.5390 0.2134 1 O O3 4 0.0185 0.7500 0.5738 1 ]
1.7412020304336802
Ricci_MP
SrSnO3
14.3106
14.7151
14.9572
15.1869
mp-2882
0
322631995899914.5
232253406650279.2
33156438448782.176
12428368936463.531
data_[Y8Cu8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.9287] _cell_length_b [3.5432] _cell_length_c [12.5813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [Y2Cu2O5] _chemical_formula_sum '[Y8 Cu8 O20]' _cell_volume [487.1821] _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 0.0426 0.7772 0.6724 1 Y Y1 4 0.2075 0.7785 0.9994 1 Cu Cu2 4 0.0118 0.6623 0.3889 1 Cu Cu3 4 0.2379 0.8417 0.2834 1 O O4 4 0.0720 0.7258 0.2385 1 O O5 4 0.0762 0.2714 0.0277 1 O O6 4 0.1247 0.6461 0.8360 1 O O7 4 0.1740 0.2736 0.6446 1 O O8 4 0.1776 0.7799 0.4342 1 ]
0.3349041215106396
Ricci_MP
Y2Cu2O5
14.5087
14.366
13.5206
13.0944
mp-2882
1
462524116047245.8
369571365661613.2
157925569890219.75
51354170088946.52
data_[Y8Cu8O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.9287] _cell_length_b [3.5432] _cell_length_c [12.5813] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [Y2Cu2O5] _chemical_formula_sum '[Y8 Cu8 O20]' _cell_volume [487.1821] _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 0.0426 0.7772 0.6724 1 Y Y1 4 0.2075 0.7785 0.9994 1 Cu Cu2 4 0.0118 0.6623 0.3889 1 Cu Cu3 4 0.2379 0.8417 0.2834 1 O O4 4 0.0720 0.7258 0.2385 1 O O5 4 0.0762 0.2714 0.0277 1 O O6 4 0.1247 0.6461 0.8360 1 O O7 4 0.1740 0.2736 0.6446 1 O O8 4 0.1776 0.7799 0.4342 1 ]
0.3349041215106396
Ricci_MP
Y2Cu2O5
14.6651
14.5677
14.1985
13.7106
mp-2883
0
1332801662554350.2
1604007998171039.2
1576078297216814.0
1438679979449739.2
data_[Sm16Sn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.6361] _cell_length_b [10.6361] _cell_length_c [10.6361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Sm2Sn2O7] _chemical_formula_sum '[Sm16 Sn16 O56]' _cell_volume [1203.2308] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 16 0.1250 0.1250 0.6250 1 Sn Sn1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.2110 1 O O3 8 0.0000 0.0000 0.5000 1 ]
2.70300199865731
Ricci_MP
Sm2Sn2O7
15.1248
15.2052
15.1976
15.158
mp-2883
1
164145184341578.25
433166918859328.3
775243303238818.5
1333920093615337.2
data_[Sm16Sn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.6361] _cell_length_b [10.6361] _cell_length_c [10.6361] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Sm2Sn2O7] _chemical_formula_sum '[Sm16 Sn16 O56]' _cell_volume [1203.2308] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 16 0.1250 0.1250 0.6250 1 Sn Sn1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.2110 1 O O3 8 0.0000 0.0000 0.5000 1 ]
2.70300199865731
Ricci_MP
Sm2Sn2O7
14.2152
14.6367
14.8894
15.1251
mp-2885
0
308451936620252.94
690979599562904.5
1032846707042250.4
1322045404562172.8
data_[Ga4Mo16S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.8319] _cell_length_b [9.8319] _cell_length_c [9.8319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ga(MoS2)4] _chemical_formula_sum '[Ga4 Mo16 S32]' _cell_volume [950.4165] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0000 0.0000 0.5000 1 Mo Mo1 16 0.1035 0.1035 0.8965 1 S S2 16 0.1335 0.1335 0.1335 1 S S3 16 0.1355 0.1355 0.6355 1 ]
0.0
Ricci_MP
Ga(MoS2)4
14.4892
14.8395
15.014
15.1212
mp-2885
1
351779050413122.7
737083691598866.8
1073725413228304.0
1355361667270129.8
data_[Ga4Mo16S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ga 1.8100 1.3000 0.7600 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.8319] _cell_length_b [9.8319] _cell_length_c [9.8319] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [Ga(MoS2)4] _chemical_formula_sum '[Ga4 Mo16 S32]' _cell_volume [950.4165] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ga Ga0 4 0.0000 0.0000 0.5000 1 Mo Mo1 16 0.1035 0.1035 0.8965 1 S S2 16 0.1335 0.1335 0.1335 1 S S3 16 0.1355 0.1355 0.6355 1 ]
0.0
Ricci_MP
Ga(MoS2)4
14.5463
14.8675
15.0309
15.1321
mp-2889
0
91015313199904.52
57630694046117.54
2380446698772.641
153064017436762.78
data_[La2Pd6S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [6.7968] _cell_length_b [6.7968] _cell_length_c [6.7968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [LaPd3S4] _chemical_formula_sum '[La2 Pd6 S8]' _cell_volume [313.9891] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Pd Pd1 6 0.0000 0.5000 0.2500 1 S S2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
LaPd3S4
13.9591
13.7607
12.3767
14.1849
mp-2889
1
72775365353633.02
60086119913757.0
3060914319684.848
152618721592718.97
data_[La2Pd6S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Pd 2.2000 1.4000 0.8462 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [6.7968] _cell_length_b [6.7968] _cell_length_c [6.7968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [LaPd3S4] _chemical_formula_sum '[La2 Pd6 S8]' _cell_volume [313.9891] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.0000 1 Pd Pd1 6 0.0000 0.5000 0.2500 1 S S2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
LaPd3S4
13.862
13.7788
12.4859
14.1836
mp-2892
0
532537197888731.0
544982428370190.4
500507610082702.56
446427474039514.3
data_[Ba4Nd8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.7432] _cell_length_b [3.6337] _cell_length_c [12.6041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BaNd2O4] _chemical_formula_sum '[Ba4 Nd8 O16]' _cell_volume [492.0305] _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 0.2484 0.7500 0.3530 1 Nd Nd1 4 0.0759 0.7500 0.6122 1 Nd Nd2 4 0.0789 0.7500 0.1114 1 O O3 4 0.0153 0.2500 0.7172 1 O O4 4 0.0710 0.7500 0.9239 1 O O5 4 0.1216 0.2500 0.4813 1 O O6 4 0.2114 0.2500 0.1694 1 ]
3.09729495078871
Ricci_MP
BaNd2O4
14.7263
14.7364
14.6994
14.6498
mp-2892
1
376375861207793.0
774632337011915.9
1159645824316392.8
1666314352808380.0
data_[Ba4Nd8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nd 1.1400 1.8500 1.2765 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.7432] _cell_length_b [3.6337] _cell_length_c [12.6041] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [BaNd2O4] _chemical_formula_sum '[Ba4 Nd8 O16]' _cell_volume [492.0305] _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 0.2484 0.7500 0.3530 1 Nd Nd1 4 0.0759 0.7500 0.6122 1 Nd Nd2 4 0.0789 0.7500 0.1114 1 O O3 4 0.0153 0.2500 0.7172 1 O O4 4 0.0710 0.7500 0.9239 1 O O5 4 0.1216 0.2500 0.4813 1 O O6 4 0.2114 0.2500 0.1694 1 ]
3.09729495078871
Ricci_MP
BaNd2O4
14.5756
14.8891
15.0643
15.2218
mp-2894
0
1824186676472012.0
2275434070398679.5
1605903632472453.2
871515313130792.6
data_[Sc4Sn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5218] _cell_length_b [6.5218] _cell_length_c [6.5218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScSnAu] _chemical_formula_sum '[Sc4 Sn4 Au4]' _cell_volume [277.3972] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.2500 0.2500 0.7500 1 ]
0.12740369923252
Ricci_MP
ScSnAu
15.2611
15.3571
15.2057
14.9403
mp-2894
1
1376690308113015.2
1832259285964843.2
1133117882317933.5
350653897207448.8
data_[Sc4Sn4Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Sn 1.9600 1.4500 0.8300 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [6.5218] _cell_length_b [6.5218] _cell_length_c [6.5218] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [ScSnAu] _chemical_formula_sum '[Sc4 Sn4 Au4]' _cell_volume [277.3972] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sc Sc0 4 0.0000 0.0000 0.5000 1 Sn Sn1 4 0.0000 0.0000 0.0000 1 Au Au2 4 0.2500 0.2500 0.7500 1 ]
0.12740369923252
Ricci_MP
ScSnAu
15.1388
15.263
15.0543
14.5449
mp-2895
0
598884309110424.4
836183921344609.4
884884679511552.4
813611608058604.9
data_[Mg8Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.3234] _cell_length_b [6.0479] _cell_length_c [4.8028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Mg2SiO4] _chemical_formula_sum '[Mg8 Si4 O16]' _cell_volume [299.8631] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.2227 0.2500 0.5084 1 Si Si2 4 0.0936 0.7500 0.5740 1 O O3 8 0.1628 0.5330 0.7231 1 O O4 4 0.0532 0.2500 0.2779 1 O O5 4 0.0917 0.7500 0.2340 1 ]
4.63950013105421
Ricci_MP
Mg2SiO4
14.7773
14.9223
14.9469
14.9104
mp-2895
1
235308070941947.72
597774151976694.6
1030619931429968.0
1688386522256162.0
data_[Mg8Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [10.3234] _cell_length_b [6.0479] _cell_length_c [4.8028] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Mg2SiO4] _chemical_formula_sum '[Mg8 Si4 O16]' _cell_volume [299.8631] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.0000 0.0000 0.0000 1 Mg Mg1 4 0.2227 0.2500 0.5084 1 Si Si2 4 0.0936 0.7500 0.5740 1 O O3 8 0.1628 0.5330 0.7231 1 O O4 4 0.0532 0.2500 0.2779 1 O O5 4 0.0917 0.7500 0.2340 1 ]
4.63950013105421
Ricci_MP
Mg2SiO4
14.3716
14.7765
15.0131
15.2275
mp-2898
0
852347945809695.6
866912570825563.0
910020305166568.4
978944334142515.6
data_[Ca4Au8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [6.1050] _cell_length_b [6.1050] _cell_length_c [10.2220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [Ca(AuO2)2] _chemical_formula_sum '[Ca4 Au8 O16]' _cell_volume [380.9872] _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 Au Au1 8 0.0000 0.2500 0.6250 1 O O2 16 0.1589 0.2047 0.7990 1 ]
1.59770279764797
Ricci_MP
Ca(AuO2)2
14.9306
14.938
14.9591
14.9908
mp-2898
1
630190245304654.0
914191134767452.0
1050320250808527.0
1076433050736547.6
data_[Ca4Au8O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Au 2.5400 1.3500 1.0700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/a] _cell_length_a [6.1050] _cell_length_b [6.1050] _cell_length_c [10.2220] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [88] _chemical_formula_structural [Ca(AuO2)2] _chemical_formula_sum '[Ca4 Au8 O16]' _cell_volume [380.9872] _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 Au Au1 8 0.0000 0.2500 0.6250 1 O O2 16 0.1589 0.2047 0.7990 1 ]
1.59770279764797
Ricci_MP
Ca(AuO2)2
14.7995
14.961
15.0213
15.032
mp-2908
0
1839868628543879.2
2370109723241421.0
2637037607709900.0
2757087846058222.5
data_[Al16Zn8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.1779] _cell_length_b [8.1779] _cell_length_c [8.1779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Al2ZnO4] _chemical_formula_sum '[Al16 Zn8 O32]' _cell_volume [546.9292] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 16 0.1250 0.1250 0.6250 1 Zn Zn1 8 0.0000 0.0000 0.0000 1 O O2 32 0.1105 0.1105 0.3895 1 ]
3.84699578751557
Ricci_MP
Al2ZnO4
15.2648
15.3748
15.4211
15.4405
mp-2908
1
183140607130178.56
465720209823493.3
820522119612847.4
1399603839658472.2
data_[Al16Zn8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.1779] _cell_length_b [8.1779] _cell_length_c [8.1779] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Al2ZnO4] _chemical_formula_sum '[Al16 Zn8 O32]' _cell_volume [546.9292] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Al Al0 16 0.1250 0.1250 0.6250 1 Zn Zn1 8 0.0000 0.0000 0.0000 1 O O2 32 0.1105 0.1105 0.3895 1 ]
3.84699578751557
Ricci_MP
Al2ZnO4
14.2628
14.6681
14.9141
15.146
mp-2909
0
41845519870301.87
31170156020380.758
120819549209419.38
259859238299885.2
data_[Ho3Al3Ni3] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.9092] _cell_length_b [6.9092] _cell_length_c [3.9012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [HoAlNi] _chemical_formula_sum '[Ho3 Al3 Ni3]' _cell_volume [161.2833] _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 [ Ho Ho0 3 0.0000 0.5832 0.5000 1 Al Al1 3 0.0000 0.2355 0.0000 1 Ni Ni2 2 0.3333 0.6667 0.0000 1 Ni Ni3 1 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
HoAlNi
13.6216
13.4937
14.0821
14.4147
mp-2909
1
48694438106597.71
34477149046488.78
123500770124755.44
262970299921789.72
data_[Ho3Al3Ni3] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [6.9092] _cell_length_b [6.9092] _cell_length_c [3.9012] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [HoAlNi] _chemical_formula_sum '[Ho3 Al3 Ni3]' _cell_volume [161.2833] _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 [ Ho Ho0 3 0.0000 0.5832 0.5000 1 Al Al1 3 0.0000 0.2355 0.0000 1 Ni Ni2 2 0.3333 0.6667 0.0000 1 Ni Ni3 1 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
HoAlNi
13.6875
13.5375
14.0917
14.4199
mp-2910
0
780894498400514.5
826526849196344.4
824921271417826.4
800371205247009.4
data_[K2Al2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [5.1224] _cell_length_b [5.1224] _cell_length_c [6.2882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [KAlF4] _chemical_formula_sum '[K2 Al2 F8]' _cell_volume [164.9986] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.5000 1 Al Al1 2 0.0000 0.0000 0.0000 1 F F2 4 0.0000 0.0000 0.2847 1 F F3 4 0.2000 0.3000 0.0000 1 ]
6.937800823253671
Ricci_MP
KAlF4
14.8926
14.9173
14.9164
14.9033
mp-2910
1
271134664256471.7
652113965796403.1
1076119738452679.4
1702315238622688.2
data_[K2Al2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Al 1.6100 1.2500 0.6750 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [5.1224] _cell_length_b [5.1224] _cell_length_c [6.2882] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [KAlF4] _chemical_formula_sum '[K2 Al2 F8]' _cell_volume [164.9986] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 2 0.0000 0.5000 0.5000 1 Al Al1 2 0.0000 0.0000 0.0000 1 F F2 4 0.0000 0.0000 0.2847 1 F F3 4 0.2000 0.3000 0.0000 1 ]
6.937800823253671
Ricci_MP
KAlF4
14.4332
14.8143
15.0319
15.231
mp-2911
0
650329055414141.9
737004254871168.6
776452122016256.5
759133895810683.5
data_[Ba12Sn8P16] 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 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9756] _cell_length_b [19.5639] _cell_length_c [7.9801] _cell_angle_alpha [90.0000] _cell_angle_beta [112.7719] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ba3(SnP2)2] _chemical_formula_sum '[Ba12 Sn8 P16]' _cell_volume [1148.1081] _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 0.1830 0.1947 0.0504 1 Ba Ba1 4 0.2314 0.0633 0.5431 1 Ba Ba2 4 0.2966 0.6884 0.9338 1 Sn Sn3 4 0.2267 0.5058 0.5547 1 Sn Sn4 4 0.3532 0.6211 0.4145 1 P P5 4 0.0253 0.5566 0.7110 1 P P6 4 0.0692 0.6808 0.2011 1 P P7 4 0.4425 0.1899 0.8148 1 P P8 4 0.4713 0.0713 0.2793 1 ]
0.79390572980743
Ricci_MP
Ba3(SnP2)2
14.8131
14.8675
14.8901
14.8803
mp-2911
1
685438299230044.0
1383584920886194.5
1884311104833710.8
2307509261650609.0
data_[Ba12Sn8P16] 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 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.9756] _cell_length_b [19.5639] _cell_length_c [7.9801] _cell_angle_alpha [90.0000] _cell_angle_beta [112.7719] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ba3(SnP2)2] _chemical_formula_sum '[Ba12 Sn8 P16]' _cell_volume [1148.1081] _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 0.1830 0.1947 0.0504 1 Ba Ba1 4 0.2314 0.0633 0.5431 1 Ba Ba2 4 0.2966 0.6884 0.9338 1 Sn Sn3 4 0.2267 0.5058 0.5547 1 Sn Sn4 4 0.3532 0.6211 0.4145 1 P P5 4 0.0253 0.5566 0.7110 1 P P6 4 0.0692 0.6808 0.2011 1 P P7 4 0.4425 0.1899 0.8148 1 P P8 4 0.4713 0.0713 0.2793 1 ]
0.79390572980743
Ricci_MP
Ba3(SnP2)2
14.836
15.141
15.2752
15.3631
mp-2914
0
79101024619234.02
180619004284214.6
293326583870828.94
491071529167524.8
data_[La2Si6Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.2953] _cell_length_b [4.2953] _cell_length_c [9.9230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LaSi3Ir] _chemical_formula_sum '[La2 Si6 Ir2]' _cell_volume [183.0753] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.9980 1 Si Si1 4 0.0000 0.5000 0.2624 1 Si Si2 2 0.0000 0.0000 0.4126 1 Ir Ir3 2 0.0000 0.0000 0.6541 1 ]
0.0
Ricci_MP
LaSi3Ir
13.8982
14.2568
14.4674
14.6911
mp-2914
1
79353687046942.23
178663375903821.34
287836956487575.94
483344166426213.2
data_[La2Si6Ir2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [I4mm] _cell_length_a [4.2953] _cell_length_b [4.2953] _cell_length_c [9.9230] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [107] _chemical_formula_structural [LaSi3Ir] _chemical_formula_sum '[La2 Si6 Ir2]' _cell_volume [183.0753] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.0000 0.9980 1 Si Si1 4 0.0000 0.5000 0.2624 1 Si Si2 2 0.0000 0.0000 0.4126 1 Ir Ir3 2 0.0000 0.0000 0.6541 1 ]
0.0
Ricci_MP
LaSi3Ir
13.8996
14.252
14.4591
14.6843
mp-2918
0
1544784700824304.8
1792575544882735.8
1829923744317951.2
1716437190512825.8
data_[Y2Cu2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5634] _cell_length_b [3.5634] _cell_length_c [11.4488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [YCuO2] _chemical_formula_sum '[Y2 Cu2 O4]' _cell_volume [125.8972] _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 [ Y Y0 2 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.3333 0.6667 0.2500 1 O O2 4 0.3333 0.6667 0.4097 1 ]
2.6490010073871404
Ricci_MP
YCuO2
15.1889
15.2535
15.2624
15.2346
mp-2918
1
1020954405874503.6
2032628085087272.8
2770565668487063.5
3321589970767658.5
data_[Y2Cu2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.5634] _cell_length_b [3.5634] _cell_length_c [11.4488] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [YCuO2] _chemical_formula_sum '[Y2 Cu2 O4]' _cell_volume [125.8972] _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 [ Y Y0 2 0.0000 0.0000 0.0000 1 Cu Cu1 2 0.3333 0.6667 0.2500 1 O O2 4 0.3333 0.6667 0.4097 1 ]
2.6490010073871404
Ricci_MP
YCuO2
15.009
15.3081
15.4426
15.5213
mp-2920
0
1708554078411511.0
2239186984697663.2
2337639021826709.0
2369789402765335.5
data_[La6Al6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.4114] _cell_length_b [5.4114] _cell_length_c [13.1883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [LaAlO3] _chemical_formula_sum '[La6 Al6 O18]' _cell_volume [334.4557] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.2500 1 Al Al1 6 0.0000 0.0000 0.0000 1 O O2 18 0.0000 0.4608 0.7500 1 ]
4.02150239220975
Ricci_MP
LaAlO3
15.2326
15.3501
15.3688
15.3747
mp-2920
1
751729192283998.5
1220839754568278.0
1427987053558235.2
1285603351183880.2
data_[La6Al6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.4114] _cell_length_b [5.4114] _cell_length_c [13.1883] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [LaAlO3] _chemical_formula_sum '[La6 Al6 O18]' _cell_volume [334.4557] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.2500 1 Al Al1 6 0.0000 0.0000 0.0000 1 O O2 18 0.0000 0.4608 0.7500 1 ]
4.02150239220975
Ricci_MP
LaAlO3
14.8761
15.0867
15.1547
15.1091
mp-2928
0
126005893703316.31
983950550401912.4
2054717822901167.2
2772488896889751.0
data_[Fe6P6Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.1662] _cell_length_b [6.1662] _cell_length_c [19.0382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [FePSe3] _chemical_formula_sum '[Fe6 P6 Se18]' _cell_volume [626.8895] _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 [ Fe Fe0 6 0.0000 0.0000 0.1645 1 P P1 6 0.0000 0.0000 0.4430 1 Se Se2 18 0.0058 0.3793 0.4251 1 ]
0.24260309280383
Ricci_MP
FePSe3
14.1004
14.993
15.3128
15.4429
mp-2928
1
1654431563448270.0
2007287050435904.8
2448632202113363.5
2910023754005498.5
data_[Fe6P6Se18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.1662] _cell_length_b [6.1662] _cell_length_c [19.0382] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [FePSe3] _chemical_formula_sum '[Fe6 P6 Se18]' _cell_volume [626.8895] _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 [ Fe Fe0 6 0.0000 0.0000 0.1645 1 P P1 6 0.0000 0.0000 0.4430 1 Se Se2 18 0.0058 0.3793 0.4251 1 ]
0.24260309280383
Ricci_MP
FePSe3
15.2186
15.3026
15.3889
15.4639
mp-2929
0
111147650697866.98
557756642497896.0
1142478995602426.0
2218609179862232.0
data_[Ba1Tb1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tb 1.1000 1.7500 0.9815 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4516] _cell_length_b [4.4516] _cell_length_c [4.4516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaTbO3] _chemical_formula_sum '[Ba1 Tb1 O3]' _cell_volume [88.2184] _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 0.5000 0.5000 0.5000 1 Tb Tb1 1 0.0000 0.0000 0.0000 1 O O2 3 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
BaTbO3
14.0459
14.7464
15.0578
15.3461
mp-2929
1
107793744879097.08
595400057372173.6
1230544889636702.5
2383631580272838.0
data_[Ba1Tb1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tb 1.1000 1.7500 0.9815 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.4516] _cell_length_b [4.4516] _cell_length_c [4.4516] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [BaTbO3] _chemical_formula_sum '[Ba1 Tb1 O3]' _cell_volume [88.2184] _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 0.5000 0.5000 0.5000 1 Tb Tb1 1 0.0000 0.0000 0.0000 1 O O2 3 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
BaTbO3
14.0326
14.7748
15.0901
15.3772
mp-2931
0
1462258997514870.5
1768396701728427.0
1865249088610648.0
1829491255402968.0
data_[Li16Ti8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.1000] _cell_length_b [8.8527] _cell_length_c [9.8346] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2056] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li2TiO3] _chemical_formula_sum '[Li16 Ti8 O24]' _cell_volume [436.9919] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2398 0.0798 0.9996 1 Li Li1 4 0.0000 0.0843 0.2500 1 Li Li2 4 0.2500 0.2500 0.5000 1 Ti Ti3 4 0.0000 0.2504 0.7500 1 Ti Ti4 4 0.0000 0.4174 0.2500 1 O O5 8 0.1053 0.4155 0.6370 1 O O6 8 0.1393 0.0939 0.6344 1 O O7 8 0.1406 0.2635 0.1369 1 ]
3.04280415460906
Ricci_MP
Li2TiO3
15.165
15.2476
15.2707
15.2623
mp-2931
1
888868537819579.5
961542432050468.8
879733736292743.1
745886814171000.6
data_[Li16Ti8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.1000] _cell_length_b [8.8527] _cell_length_c [9.8346] _cell_angle_alpha [90.0000] _cell_angle_beta [100.2056] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Li2TiO3] _chemical_formula_sum '[Li16 Ti8 O24]' _cell_volume [436.9919] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2398 0.0798 0.9996 1 Li Li1 4 0.0000 0.0843 0.2500 1 Li Li2 4 0.2500 0.2500 0.5000 1 Ti Ti3 4 0.0000 0.2504 0.7500 1 Ti Ti4 4 0.0000 0.4174 0.2500 1 O O5 8 0.1053 0.4155 0.6370 1 O O6 8 0.1393 0.0939 0.6344 1 O O7 8 0.1406 0.2635 0.1369 1 ]
3.04280415460906
Ricci_MP
Li2TiO3
14.9488
14.983
14.9444
14.8727
mp-2932
0
93364329660824.0
26944506340474.824
21690839899352.21
50998640973220.09
data_[Y4Si8Mo6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8722] _cell_length_b [6.9383] _cell_length_c [6.7599] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8806] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Y2Si4Mo3] _chemical_formula_sum '[Y4 Si8 Mo6]' _cell_volume [304.9819] _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 [ Y Y0 4 0.1908 0.1698 0.0622 1 Si Si1 4 0.0903 0.5450 0.8686 1 Si Si2 4 0.4952 0.6314 0.6281 1 Mo Mo3 4 0.2496 0.6627 0.2489 1 Mo Mo4 2 0.5000 0.0000 0.5000 1 ]
0.0
Ricci_MP
Y2Si4Mo3
13.9702
13.4305
13.3363
13.7076
mp-2932
1
205143762097548.62
82426792563634.4
52892842769067.91
66521325306922.68
data_[Y4Si8Mo6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 Si 1.9000 1.1000 0.5400 Mo 2.1600 1.4500 0.7750 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.8722] _cell_length_b [6.9383] _cell_length_c [6.7599] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8806] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Y2Si4Mo3] _chemical_formula_sum '[Y4 Si8 Mo6]' _cell_volume [304.9819] _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 [ Y Y0 4 0.1908 0.1698 0.0622 1 Si Si1 4 0.0903 0.5450 0.8686 1 Si Si2 4 0.4952 0.6314 0.6281 1 Mo Mo3 4 0.2496 0.6627 0.2489 1 Mo Mo4 2 0.5000 0.0000 0.5000 1 ]
0.0
Ricci_MP
Y2Si4Mo3
14.3121
13.9161
13.7234
13.823
mp-2933
0
161722866924339.28
215463331337665.25
255415937496619.1
276859673284874.4
data_[Pr8Re12B24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.8347] _cell_length_b [10.6964] _cell_length_c [7.6408] _cell_angle_alpha [90.0000] _cell_angle_beta [91.0327] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pr2(ReB2)3] _chemical_formula_sum '[Pr8 Re12 B24]' _cell_volume [558.5084] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2331 0.3258 0.1738 1 Re Re1 8 0.1029 0.0922 0.4126 1 Re Re2 4 0.0000 0.4162 0.7500 1 B B3 8 0.1049 0.4547 0.4669 1 B B4 8 0.1284 0.2868 0.5199 1 B B5 8 0.1979 0.0450 0.1324 1 ]
0.0
Ricci_MP
Pr2(ReB2)3
14.2088
14.3334
14.4072
14.4423
mp-2933
1
188767526132641.56
243472222327414.6
276226597223514.16
287138522380343.7
data_[Pr8Re12B24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Re 1.9000 1.3500 0.7125 B 2.0400 0.8500 0.4100 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.8347] _cell_length_b [10.6964] _cell_length_c [7.6408] _cell_angle_alpha [90.0000] _cell_angle_beta [91.0327] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Pr2(ReB2)3] _chemical_formula_sum '[Pr8 Re12 B24]' _cell_volume [558.5084] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 8 0.2331 0.3258 0.1738 1 Re Re1 8 0.1029 0.0922 0.4126 1 Re Re2 4 0.0000 0.4162 0.7500 1 B B3 8 0.1049 0.4547 0.4669 1 B B4 8 0.1284 0.2868 0.5199 1 B B5 8 0.1979 0.0450 0.1324 1 ]
0.0
Ricci_MP
Pr2(ReB2)3
14.2759
14.3864
14.4413
14.4581
mp-2939
0
72763039591665.73
265316841974981.56
532272282068560.2
1058218680312307.4
data_[Ba4Tb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tb 1.1000 1.7500 0.9815 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.2292] _cell_length_b [6.2292] _cell_length_c [8.9648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [BaTbO3] _chemical_formula_sum '[Ba4 Tb4 O12]' _cell_volume [347.8596] _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 0.5000 0.2500 1 Tb Tb1 4 0.0000 0.0000 0.0000 1 O O2 8 0.1913 0.3087 0.5000 1 O O3 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
BaTbO3
13.8619
14.4238
14.7261
15.0246
mp-2939
1
82580885416665.75
284016433134689.6
566786032977548.5
1113856196284018.0
data_[Ba4Tb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Tb 1.1000 1.7500 0.9815 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [6.2292] _cell_length_b [6.2292] _cell_length_c [8.9648] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [BaTbO3] _chemical_formula_sum '[Ba4 Tb4 O12]' _cell_volume [347.8596] _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 0.5000 0.2500 1 Tb Tb1 4 0.0000 0.0000 0.0000 1 O O2 8 0.1913 0.3087 0.5000 1 O O3 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
BaTbO3
13.9169
14.4533
14.7534
15.0468
mp-2940
0
711118698535627.1
1145677705196391.0
1490131887213634.0
1746281556314018.0
data_[Lu4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.8321] _cell_length_b [6.8321] _cell_length_c [5.9617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [LuPO4] _chemical_formula_sum '[Lu4 P4 O16]' _cell_volume [278.2777] _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 [ Lu Lu0 4 0.0000 0.0000 0.5000 1 P P1 4 0.0000 0.0000 0.0000 1 O O2 16 0.0000 0.1767 0.8361 1 ]
5.955796402513991
Ricci_MP
LuPO4
14.8519
15.0591
15.1732
15.2421
mp-2940
1
284512173130521.44
672590631760560.9
1112706895128823.2
1848832213298896.8
data_[Lu4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.8321] _cell_length_b [6.8321] _cell_length_c [5.9617] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [LuPO4] _chemical_formula_sum '[Lu4 P4 O16]' _cell_volume [278.2777] _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 [ Lu Lu0 4 0.0000 0.0000 0.5000 1 P P1 4 0.0000 0.0000 0.0000 1 O O2 16 0.0000 0.1767 0.8361 1 ]
5.955796402513991
Ricci_MP
LuPO4
14.4541
14.8278
15.0464
15.2669
mp-2943
0
243400459491324.9
186213567731047.28
154041144049973.7
123188565872637.3
data_[K8Y24F80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.7154] _cell_length_b [11.7154] _cell_length_c [11.7154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KY3F10] _chemical_formula_sum '[K8 Y24 F80]' _cell_volume [1607.9391] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Y Y1 24 0.0000 0.0000 0.2404 1 F F2 48 0.0000 0.1649 0.3351 1 F F3 32 0.1115 0.1115 0.8885 1 ]
6.93610011176242
Ricci_MP
KY3F10
14.3863
14.27
14.1876
14.0906
mp-2943
1
355175042167010.06
657389470455463.4
812410983326509.1
820588122495892.6
data_[K8Y24F80] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Y 1.2200 1.8000 1.0400 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [11.7154] _cell_length_b [11.7154] _cell_length_c [11.7154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [KY3F10] _chemical_formula_sum '[K8 Y24 F80]' _cell_volume [1607.9391] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 8 0.2500 0.2500 0.2500 1 Y Y1 24 0.0000 0.0000 0.2404 1 F F2 48 0.0000 0.1649 0.3351 1 F F3 32 0.1115 0.1115 0.8885 1 ]
6.93610011176242
Ricci_MP
KY3F10
14.5504
14.8178
14.9098
14.9141
mp-2945
0
44078002733027.47
55461351100174.914
6809465941576.565
60666702763931.055
data_[Yb3Mo18S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.1939] _cell_length_b [9.1939] _cell_length_c [11.4290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Yb(Mo3S4)2] _chemical_formula_sum '[Yb3 Mo18 S24]' _cell_volume [836.6377] _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 [ Yb Yb0 3 0.0000 0.0000 0.0000 1 Mo Mo1 18 0.0178 0.1770 0.4004 1 S S2 18 0.0042 0.3776 0.2499 1 S S3 6 0.0000 0.0000 0.2390 1 ]
0.0
Ricci_MP
Yb(Mo3S4)2
13.6442
13.744
12.8331
13.783
mp-2945
1
25677200696947.168
33744270660664.8
1328555957499.1543
82547640672089.81
data_[Yb3Mo18S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Mo 2.1600 1.4500 0.7750 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [9.1939] _cell_length_b [9.1939] _cell_length_c [11.4290] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Yb(Mo3S4)2] _chemical_formula_sum '[Yb3 Mo18 S24]' _cell_volume [836.6377] _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 [ Yb Yb0 3 0.0000 0.0000 0.0000 1 Mo Mo1 18 0.0178 0.1770 0.4004 1 S S2 18 0.0042 0.3776 0.2499 1 S S3 6 0.0000 0.0000 0.2390 1 ]
0.0
Ricci_MP
Yb(Mo3S4)2
13.4095
13.5282
12.1234
13.9167
mp-2947
0
105589421341765.56
428189999372208.2
931977040052922.6
1865078393976542.0
data_[Sm1B2Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.4783] _cell_length_b [5.4783] _cell_length_c [3.1359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [SmB2Rh3] _chemical_formula_sum '[Sm1 B2 Rh3]' _cell_volume [81.5066] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.0000 1 B B1 2 0.3333 0.6667 0.0000 1 Rh Rh2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
SmB2Rh3
14.0236
14.6316
14.9694
15.2707
mp-2947
1
100225466792698.94
410796819111121.0
902127898309858.4
1819807621325066.0
data_[Sm1B2Rh3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 B 2.0400 0.8500 0.4100 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.4783] _cell_length_b [5.4783] _cell_length_c [3.1359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [SmB2Rh3] _chemical_formula_sum '[Sm1 B2 Rh3]' _cell_volume [81.5066] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 1 0.0000 0.0000 0.0000 1 B B1 2 0.3333 0.6667 0.0000 1 Rh Rh2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
SmB2Rh3
14.001
14.6136
14.9553
15.26
mp-2948
0
770442181628490.6
1086770312677559.6
1329935867455590.8
1532473182612460.8
data_[Si16N16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.4928] _cell_length_b [5.4928] _cell_length_c [13.4786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Si2N2O] _chemical_formula_sum '[Si16 N16 O8]' _cell_volume [352.1809] _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 [ Si Si0 6 0.1684 0.3368 0.1652 1 Si Si1 3 0.0000 0.5000 0.5000 1 Si Si2 2 0.0000 0.0000 0.3710 1 Si Si3 2 0.3333 0.6667 0.3301 1 Si Si4 2 0.3333 0.6667 0.9552 1 Si Si5 1 0.0000 0.0000 0.0000 1 N N6 6 0.1571 0.3141 0.9127 1 N N7 6 0.1761 0.3523 0.4159 1 N N8 2 0.0000 0.0000 0.2407 1 N N9 2 0.3333 0.6667 0.0866 1 O O10 6 0.0428 0.5214 0.2423 1 O O11 2 0.3333 0.6667 0.5632 1 ]
4.19739677748079
Ricci_MP
Si2N2O
14.8867
15.0361
15.1238
15.1854
mp-2948
1
491693825117698.56
1194142889896885.8
1873556366883542.8
2703528976299781.0
data_[Si16N16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [5.4928] _cell_length_b [5.4928] _cell_length_c [13.4786] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Si2N2O] _chemical_formula_sum '[Si16 N16 O8]' _cell_volume [352.1809] _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 [ Si Si0 6 0.1684 0.3368 0.1652 1 Si Si1 3 0.0000 0.5000 0.5000 1 Si Si2 2 0.0000 0.0000 0.3710 1 Si Si3 2 0.3333 0.6667 0.3301 1 Si Si4 2 0.3333 0.6667 0.9552 1 Si Si5 1 0.0000 0.0000 0.0000 1 N N6 6 0.1571 0.3141 0.9127 1 N N7 6 0.1761 0.3523 0.4159 1 N N8 2 0.0000 0.0000 0.2407 1 N N9 2 0.3333 0.6667 0.0866 1 O O10 6 0.0428 0.5214 0.2423 1 O O11 2 0.3333 0.6667 0.5632 1 ]
4.19739677748079
Ricci_MP
Si2N2O
14.6917
15.0771
15.2727
15.4319
mp-2949
0
125383942127324.7
354134397921669.94
708916424537175.9
1437630749248704.0
data_[Ca2Ni4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0943] _cell_length_b [4.0943] _cell_length_c [10.0081] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca(NiGe)2] _chemical_formula_sum '[Ca2 Ni4 Ge4]' _cell_volume [167.7696] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3685 1 ]
0.0
Ricci_MP
Ca(NiGe)2
14.0982
14.5492
14.8506
15.1576
mp-2949
1
121712649354430.12
344567128209074.0
692271637896959.8
1408704455170960.0
data_[Ca2Ni4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0943] _cell_length_b [4.0943] _cell_length_c [10.0081] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ca(NiGe)2] _chemical_formula_sum '[Ca2 Ni4 Ge4]' _cell_volume [167.7696] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3685 1 ]
0.0
Ricci_MP
Ca(NiGe)2
14.0853
14.5373
14.8403
15.1488
mp-2951
0
779655470666561.0
727028164234416.4
671374698360462.5
613267537153626.0
data_[Cd8Ge8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.3787] _cell_length_b [9.8779] _cell_length_c [5.4847] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0019] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CdGeO3] _chemical_formula_sum '[Cd8 Ge8 O24]' _cell_volume [547.8722] _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 4 0.0000 0.0976 0.2500 1 Cd Cd1 4 0.0000 0.2876 0.7500 1 Ge Ge2 8 0.2050 0.4117 0.2730 1 O O3 8 0.1210 0.0926 0.6532 1 O O4 8 0.1246 0.2685 0.1298 1 O O5 8 0.1479 0.4476 0.5582 1 ]
1.4856055018367
Ricci_MP
CdGeO3
14.8919
14.8616
14.827
14.7876
mp-2951
1
134062145260565.23
358993983060258.2
663933384867609.6
1202668406793560.8
data_[Cd8Ge8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [10.3787] _cell_length_b [9.8779] _cell_length_c [5.4847] _cell_angle_alpha [90.0000] _cell_angle_beta [103.0019] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [CdGeO3] _chemical_formula_sum '[Cd8 Ge8 O24]' _cell_volume [547.8722] _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 4 0.0000 0.0976 0.2500 1 Cd Cd1 4 0.0000 0.2876 0.7500 1 Ge Ge2 8 0.2050 0.4117 0.2730 1 O O3 8 0.1210 0.0926 0.6532 1 O O4 8 0.1246 0.2685 0.1298 1 O O5 8 0.1479 0.4476 0.5582 1 ]
1.4856055018367
Ricci_MP
CdGeO3
14.1273
14.5551
14.8221
15.0801
mp-2955
0
546902160557284.7
513680069931943.1
475375413819186.8
435727217995563.1
data_[Na4Mg4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5737] _cell_length_b [7.7681] _cell_length_c [5.4247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NaMgF3] _chemical_formula_sum '[Na4 Mg4 F12]' _cell_volume [234.8730] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0477 0.2500 0.9881 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 F F2 8 0.2049 0.5483 0.2024 1 F F3 4 0.0301 0.7500 0.5922 1 ]
6.75289946992497
Ricci_MP
NaMgF3
14.7379
14.7107
14.677
14.6392
mp-2955
1
263018601634067.9
627287539612319.1
1042519220829296.6
1681605437340309.2
data_[Na4Mg4F12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Mg 1.3100 1.5000 0.8600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.5737] _cell_length_b [7.7681] _cell_length_c [5.4247] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NaMgF3] _chemical_formula_sum '[Na4 Mg4 F12]' _cell_volume [234.8730] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0477 0.2500 0.9881 1 Mg Mg1 4 0.0000 0.0000 0.5000 1 F F2 8 0.2049 0.5483 0.2024 1 F F3 4 0.0301 0.7500 0.5922 1 ]
6.75289946992497
Ricci_MP
NaMgF3
14.42
14.7975
15.0181
15.2257
mp-2958
0
338272975030205.3
869702086980403.9
1410357246396839.8
2088895219796360.8
data_[Dy2B4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [5.3517] _cell_length_b [5.3517] _cell_length_c [3.5710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Dy(BC)2] _chemical_formula_sum '[Dy2 B4 C4]' _cell_volume [102.2729] _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 [ Dy Dy0 2 0.0000 0.0000 0.0000 1 B B1 4 0.1368 0.6368 0.5000 1 C C2 4 0.1618 0.3382 0.5000 1 ]
0.0
Ricci_MP
Dy(BC)2
14.5293
14.9394
15.1493
15.3199
mp-2958
1
379118974581969.7
831154080131215.9
1345554117943904.0
2029075827752587.2
data_[Dy2B4C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 B 2.0400 0.8500 0.4100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P4/mbm] _cell_length_a [5.3517] _cell_length_b [5.3517] _cell_length_c [3.5710] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [127] _chemical_formula_structural [Dy(BC)2] _chemical_formula_sum '[Dy2 B4 C4]' _cell_volume [102.2729] _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 [ Dy Dy0 2 0.0000 0.0000 0.0000 1 B B1 4 0.1368 0.6368 0.5000 1 C C2 4 0.1618 0.3382 0.5000 1 ]
0.0
Ricci_MP
Dy(BC)2
14.5788
14.9197
15.1289
15.3073
mp-2959
0
149478703424562.72
176502017302784.3
92112414767136.8
88012272775.46484
data_[Yb16Cd8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.3475] _cell_length_b [11.3475] _cell_length_c [11.3475] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Yb2CdS4] _chemical_formula_sum '[Yb16 Cd8 S32]' _cell_volume [1461.1702] _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 [ Yb Yb0 16 0.1250 0.1250 0.6250 1 Cd Cd1 8 0.0000 0.0000 0.0000 1 S S2 32 0.1201 0.1201 0.3799 1 ]
0.0
Ricci_MP
Yb2CdS4
14.1746
14.2467
13.9643
10.9445
mp-2959
1
174399566740368.34
186575743361645.25
90750343075178.9
550855520099.3157
data_[Yb16Cd8S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Cd 1.6900 1.5500 1.0900 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.3475] _cell_length_b [11.3475] _cell_length_c [11.3475] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Yb2CdS4] _chemical_formula_sum '[Yb16 Cd8 S32]' _cell_volume [1461.1702] _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 [ Yb Yb0 16 0.1250 0.1250 0.6250 1 Cd Cd1 8 0.0000 0.0000 0.0000 1 S S2 32 0.1201 0.1201 0.3799 1 ]
0.0
Ricci_MP
Yb2CdS4
14.2415
14.2709
13.9578
11.741
mp-2960
0
213091469297742.53
232719903143976.97
85786974386762.8
45854225205595.13
data_[Hf6Sn6Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-62c] _cell_length_a [7.3885] _cell_length_b [7.3885] _cell_length_c [7.2416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [190] _chemical_formula_structural [HfSnRh] _chemical_formula_sum '[Hf6 Sn6 Rh6]' _cell_volume [342.3540] _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 [ Hf Hf0 6 0.0179 0.4059 0.7500 1 Sn Sn1 6 0.0000 0.7294 0.0000 1 Rh Rh2 4 0.3333 0.6667 0.4639 1 Rh Rh3 2 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
HfSnRh
14.3286
14.3668
13.9334
13.6614
mp-2960
1
169204830329164.72
181432528475335.03
63934800961589.47
45990105026324.52
data_[Hf6Sn6Rh6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Sn 1.9600 1.4500 0.8300 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P-62c] _cell_length_a [7.3885] _cell_length_b [7.3885] _cell_length_c [7.2416] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [190] _chemical_formula_structural [HfSnRh] _chemical_formula_sum '[Hf6 Sn6 Rh6]' _cell_volume [342.3540] _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 [ Hf Hf0 6 0.0179 0.4059 0.7500 1 Sn Sn1 6 0.0000 0.7294 0.0000 1 Rh Rh2 4 0.3333 0.6667 0.4639 1 Rh Rh3 2 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
HfSnRh
14.2284
14.2587
13.8057
13.6627
mp-2963
0
202207357417436.16
166833060304712.47
143358035656908.16
120913914685521.44
data_[Ca12Al24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7828] _cell_length_b [8.2167] _cell_length_c [17.6533] _cell_angle_alpha [90.0000] _cell_angle_beta [119.5967] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CaAl2O4] _chemical_formula_sum '[Ca12 Al24 O48]' _cell_volume [1107.7461] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1496 0.5348 0.4101 1 Ca Ca1 4 0.1975 0.5320 0.9297 1 Ca Ca2 4 0.4919 0.0455 0.2534 1 Al Al3 4 0.1535 0.1642 0.5924 1 Al Al4 4 0.1537 0.7267 0.0908 1 Al Al5 4 0.1845 0.2244 0.2673 1 Al Al6 4 0.1867 0.6704 0.7620 1 Al Al7 4 0.4675 0.2202 0.0794 1 Al Al8 4 0.4791 0.6687 0.5780 1 O O9 4 0.0464 0.7447 0.2970 1 O O10 4 0.0524 0.7399 0.4760 1 O O11 4 0.0930 0.6361 0.6486 1 O O12 4 0.0938 0.5320 0.1102 1 O O13 4 0.2441 0.0254 0.3120 1 O O14 4 0.2729 0.2435 0.1961 1 O O15 4 0.2901 0.1434 0.5456 1 O O16 4 0.2906 0.1453 0.8587 1 O O17 4 0.3751 0.0237 0.0530 1 O O18 4 0.3850 0.7270 0.1329 1 O O19 4 0.3900 0.7273 0.3057 1 O O20 4 0.4090 0.7401 0.9740 1 ]
4.3445969485687765
Ricci_MP
CaAl2O4
14.3058
14.2223
14.1564
14.0825
mp-2963
1
183987670188620.53
471189143010786.8
842505464901632.6
1489389025732553.0
data_[Ca12Al24O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Al 1.6100 1.2500 0.6750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7828] _cell_length_b [8.2167] _cell_length_c [17.6533] _cell_angle_alpha [90.0000] _cell_angle_beta [119.5967] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [CaAl2O4] _chemical_formula_sum '[Ca12 Al24 O48]' _cell_volume [1107.7461] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 4 0.1496 0.5348 0.4101 1 Ca Ca1 4 0.1975 0.5320 0.9297 1 Ca Ca2 4 0.4919 0.0455 0.2534 1 Al Al3 4 0.1535 0.1642 0.5924 1 Al Al4 4 0.1537 0.7267 0.0908 1 Al Al5 4 0.1845 0.2244 0.2673 1 Al Al6 4 0.1867 0.6704 0.7620 1 Al Al7 4 0.4675 0.2202 0.0794 1 Al Al8 4 0.4791 0.6687 0.5780 1 O O9 4 0.0464 0.7447 0.2970 1 O O10 4 0.0524 0.7399 0.4760 1 O O11 4 0.0930 0.6361 0.6486 1 O O12 4 0.0938 0.5320 0.1102 1 O O13 4 0.2441 0.0254 0.3120 1 O O14 4 0.2729 0.2435 0.1961 1 O O15 4 0.2901 0.1434 0.5456 1 O O16 4 0.2906 0.1453 0.8587 1 O O17 4 0.3751 0.0237 0.0530 1 O O18 4 0.3850 0.7270 0.1329 1 O O19 4 0.3900 0.7273 0.3057 1 O O20 4 0.4090 0.7401 0.9740 1 ]
4.3445969485687765
Ricci_MP
CaAl2O4
14.2648
14.6732
14.9256
15.173
mp-2964
0
557449137685187.4
519401440046675.4
461428733487722.2
386535474579166.0
data_[Na2N2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.6324] _cell_length_b [5.4845] _cell_length_c [5.6107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [NaNO2] _chemical_formula_sum '[Na2 N2 O4]' _cell_volume [111.7756] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.4143 1 N N1 2 0.0000 0.0000 0.8762 1 O O2 4 0.0000 0.1951 0.9992 1 ]
2.42720101754428
Ricci_MP
NaNO2
14.7462
14.7155
14.6641
14.5872
mp-2964
1
781808651919136.6
961598869377297.0
998388541617274.4
965078665019390.8
data_[Na2N2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imm2] _cell_length_a [3.6324] _cell_length_b [5.4845] _cell_length_c [5.6107] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [44] _chemical_formula_structural [NaNO2] _chemical_formula_sum '[Na2 N2 O4]' _cell_volume [111.7756] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.4143 1 N N1 2 0.0000 0.0000 0.8762 1 O O2 4 0.0000 0.1951 0.9992 1 ]
2.42720101754428
Ricci_MP
NaNO2
14.8931
14.983
14.9993
14.9846
mp-2965
0
554471310499352.5
1208828297948653.2
1589680421850542.2
1499994715001072.8
data_[Ce2Mn4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9423] _cell_length_b [3.9423] _cell_length_c [10.4047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(MnSi)2] _chemical_formula_sum '[Ce2 Mn4 Si4]' _cell_volume [161.7084] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.0000 0.5000 0.2500 1 Si Si2 4 0.0000 0.0000 0.3782 1 ]
0.0
Ricci_MP
Ce(MnSi)2
14.7439
15.0824
15.2013
15.1761
mp-2965
1
559693526261999.5
1227763259747412.8
1619718783963871.0
1532592931582029.8
data_[Ce2Mn4Si4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Mn 1.5500 1.4000 0.6483 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9423] _cell_length_b [3.9423] _cell_length_c [10.4047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(MnSi)2] _chemical_formula_sum '[Ce2 Mn4 Si4]' _cell_volume [161.7084] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.0000 0.5000 0.2500 1 Si Si2 4 0.0000 0.0000 0.3782 1 ]
0.0
Ricci_MP
Ce(MnSi)2
14.748
15.0891
15.2094
15.1854