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c-bone
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ricci_pf_2

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-5955
1
385669045888095.75
776811369729344.4
1122213266480751.6
1494664112084946.0
data_[Na4Sb4F24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Sb 2.0500 1.4500 0.8300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [8.4696] _cell_length_b [8.4696] _cell_length_c [8.4696] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [NaSbF6] _chemical_formula_sum '[Na4 Sb4 F24]' _cell_volume [607.5641] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.5000 1 Sb Sb1 4 0.0000 0.0000 0.0000 1 F F2 24 0.0000 0.0000 0.2263 1 ]
4.86509610894554
Ricci_MP
NaSbF6
14.5862
14.8903
15.0501
15.1745
mp-11651
1
384896200054651.25
659584196483213.4
752612160775968.4
545446668874572.06
data_[Yb3Sn1O1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.7685] _cell_length_b [4.7685] _cell_length_c [4.7685] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Yb3SnO] _chemical_formula_sum '[Yb3 Sn1 O1]' _cell_volume [108.4273] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 3 0.0000 0.5000 0.5000 1 Sn Sn1 1 0.0000 0.0000 0.0000 1 O O2 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
Yb3SnO
14.5853
14.8193
14.8766
14.7368
mp-769322
0
479612194387464.3
471724004262642.3
419426281738121.75
349549297058314.75
data_[Mg8S8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.3451] _cell_length_b [11.9919] _cell_length_c [8.0934] _cell_angle_alpha [90.0000] _cell_angle_beta [99.8879] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [MgSO3] _chemical_formula_sum '[Mg8 S8 O24]' _cell_volume [511.0617] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 4 0.1205 0.7438 0.6538 1 Mg Mg1 4 0.3313 0.0787 0.6181 1 S S2 4 0.0883 0.0214 0.2428 1 S S3 4 0.4754 0.1739 0.0155 1 O O4 4 0.0266 0.0979 0.7604 1 O O5 4 0.0977 0.5817 0.1572 1 O O6 4 0.2559 0.2386 0.5014 1 O O7 4 0.2790 0.7422 0.4186 1 O O8 4 0.3382 0.0177 0.3718 1 O O9 4 0.4749 0.6561 0.6663 1 ]
4.8799943416088905
Ricci_MP
MgSO3
14.6809
14.6737
14.6227
14.5435
mp-554894
0
264659247137634.0
235545908447364.38
212660180412149.47
182973842709252.9
data_[Mg2Tl2P2H24O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Tl 1.6200 1.9000 1.3325 P 2.1900 1.0000 0.5500 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [6.9091] _cell_length_b [6.1428] _cell_length_c [11.3662] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [MgTlP(H6O5)2] _chemical_formula_sum '[Mg2 Tl2 P2 H24 O20]' _cell_volume [482.4004] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 2 0.0000 0.6168 0.6217 1 Tl Tl1 2 0.0000 0.6283 0.2668 1 P P2 2 0.0000 0.0138 0.9875 1 H H3 4 0.1178 0.9932 0.4991 1 H H4 4 0.1758 0.1731 0.1886 1 H H5 4 0.1765 0.3960 0.9770 1 H H6 4 0.2048 0.8003 0.8100 1 H H7 4 0.2494 0.6439 0.9884 1 H H8 2 0.0000 0.1683 0.6573 1 H H9 2 0.0000 0.2722 0.7886 1 O O10 4 0.1855 0.8920 0.9452 1 O O11 4 0.2112 0.5109 0.5035 1 O O12 4 0.2268 0.7316 0.7305 1 O O13 2 0.0000 0.0337 0.1235 1 O O14 2 0.0000 0.2464 0.9310 1 O O15 2 0.0000 0.3065 0.7016 1 O O16 2 0.0000 0.9344 0.5410 1 ]
4.520899314500401
Ricci_MP
MgTlP(H6O5)2
14.4227
14.3721
14.3277
14.2624
mp-27997
1
651538835790414.8
939210014860433.2
1081182244417027.0
1170762558424477.8
data_[Ca12Al8Ge12] 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 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.4387] _cell_length_b [4.3694] _cell_length_c [14.8409] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ca3Al2Ge3] _chemical_formula_sum '[Ca12 Al8 Ge12]' _cell_volume [741.7409] _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 0.1051 0.2500 0.9376 1 Ca Ca1 4 0.1055 0.7500 0.5661 1 Ca Ca2 4 0.1225 0.2500 0.2032 1 Al Al3 4 0.1430 0.2500 0.7090 1 Al Al4 4 0.1835 0.2500 0.4119 1 Ge Ge5 4 0.0712 0.7500 0.3610 1 Ge Ge6 4 0.1402 0.7500 0.7997 1 Ge Ge7 4 0.1990 0.7500 0.0662 1 ]
0.0
Ricci_MP
Ca3Al2Ge3
14.8139
14.9728
15.0339
15.0685
mp-21119
1
495312263933832.3
1087454474311432.6
1618064385332960.8
2452224066220946.5
data_[Ce4Ni4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4050] _cell_length_b [4.5839] _cell_length_c [7.5580] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CeNiSn] _chemical_formula_sum '[Ce4 Ni4 Sn4]' _cell_volume [256.5502] _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 0.0203 0.7500 0.3024 1 Ni Ni1 4 0.2005 0.2500 0.0781 1 Sn Sn2 4 0.1835 0.7500 0.9079 1 ]
0.0
Ricci_MP
CeNiSn
14.6949
15.0364
15.209
15.3896
mp-560471
1
422545923603096.25
848945563195278.0
1198619631028806.5
1546359331133062.0
data_[Zn8B8Pb4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 B 2.0400 0.8500 0.4100 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pccn] _cell_length_a [5.0338] _cell_length_b [11.5230] _cell_length_c [10.7412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [56] _chemical_formula_structural [Zn2B2PbO6] _chemical_formula_sum '[Zn8 B8 Pb4 O24]' _cell_volume [623.0356] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 8 0.1812 0.5007 0.1504 1 B B1 8 0.1937 0.6017 0.4159 1 Pb Pb2 4 0.2500 0.2500 0.4406 1 O O3 8 0.0780 0.1246 0.0894 1 O O4 8 0.1604 0.6235 0.0225 1 O O5 8 0.1819 0.5532 0.8131 1 ]
3.32619711181903
Ricci_MP
Zn2B2PbO6
14.6259
14.9289
15.0787
15.1893
mp-505373
1
713050997674517.0
1430096070037694.0
1982151173065864.8
2442522392130762.5
data_[As4Se4I4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 Se 2.5500 1.1500 1.0133 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.5811] _cell_length_b [4.0148] _cell_length_c [13.7987] _cell_angle_alpha [90.0000] _cell_angle_beta [131.3943] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [AsSeI] _chemical_formula_sum '[As4 Se4 I4]' _cell_volume [398.1784] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 4 0.4901 0.1170 0.1346 1 Se Se1 4 0.3033 0.0722 0.1974 1 I I2 4 0.2211 0.5493 0.9269 1 ]
1.2464990718588802
Ricci_MP
AsSeI
14.8531
15.1554
15.2971
15.3878
mp-770024
0
150895313483577.5
157336264539900.34
81555016955201.62
16964712551896.43
data_[Li6Mn9Nb3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [6.0284] _cell_length_b [6.0284] _cell_length_c [15.2898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Li2Mn3NbO8] _chemical_formula_sum '[Li6 Mn9 Nb3 O24]' _cell_volume [481.2042] _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 [ Li Li0 6 0.0000 0.0000 0.1258 1 Mn Mn1 9 0.0000 0.5000 0.0000 1 Nb Nb2 3 -0.0000 -0.0000 0.5000 1 O O3 18 0.0269 0.5134 0.2479 1 O O4 6 0.0000 0.0000 0.2739 1 ]
0.0
Ricci_MP
Li2Mn3NbO8
14.1787
14.1968
13.9115
13.2295
mp-2553
1
20290974542143.72
51804372276692.94
86443807600753.22
131891379296485.58
data_[Hf1Be2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Be 1.5700 1.0500 0.5900 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [3.7935] _cell_length_b [3.7935] _cell_length_c [3.1624] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [HfBe2] _chemical_formula_sum '[Hf1 Be2]' _cell_volume [39.4115] _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 [ Hf Hf0 1 0.0000 0.0000 0.0000 1 Be Be1 2 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
HfBe2
13.3073
13.7144
13.9367
14.1202
mp-540747
0
1026829529804944.4
408258513516681.8
153623630970651.53
57521154160869.54
data_[Nb48Si16Ni32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [11.2154] _cell_length_b [11.2154] _cell_length_c [11.2154] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Nb3SiNi2] _chemical_formula_sum '[Nb48 Si16 Ni32]' _cell_volume [1410.7471] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 48 0.0000 0.0000 0.2025 1 Si Si1 16 0.1250 0.1250 0.6250 1 Ni Ni2 32 0.0823 0.0823 0.4177 1 ]
0.0
Ricci_MP
Nb3SiNi2
15.0115
14.6109
14.1865
13.7598
mp-22015
0
411327654554.8756
5093904544970.142
26388254738906.83
48857309143183.81
data_[Fe4Co8C24N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Co 1.8800 1.3500 0.7683 C 2.5500 0.7000 0.3000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [9.8394] _cell_length_b [9.8394] _cell_length_c [9.8394] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [FeCo2(CN)6] _chemical_formula_sum '[Fe4 Co8 C24 N24]' _cell_volume [952.6042] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 4 0.0000 0.0000 0.0000 1 Co Co1 4 0.0000 0.0000 0.5000 1 Co Co2 4 0.2500 0.2500 0.2500 1 C C3 24 0.0000 0.0000 0.1904 1 N N4 24 0.0000 0.0000 0.3098 1 ]
0.0
Ricci_MP
FeCo2(CN)6
11.6142
12.7071
13.4214
13.6889
mp-763509
0
318041486427336.94
584894325906656.6
697466156095249.0
607678604449151.6
data_[Li4Ti4V4O16] 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 V 1.6300 1.3500 0.7775 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [5.9232] _cell_length_b [6.0044] _cell_length_c [8.4547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [LiTiVO4] _chemical_formula_sum '[Li4 Ti4 V4 O16]' _cell_volume [300.6919] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2500 0.2500 0.2500 1 Ti Ti1 4 0.2500 0.2500 0.7500 1 V V2 4 0.0000 0.0000 0.0000 1 O O3 8 0.0000 0.0248 0.7550 1 O O4 8 0.2238 0.2500 0.9844 1 ]
0.31729834149953
Ricci_MP
LiTiVO4
14.5025
14.7671
14.8435
14.7837
mp-974061
1
356626583109310.8
1043488930678505.2
2261269676045248.5
5181017776641569.0
data_[K1Si1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6831] _cell_length_b [3.6831] _cell_length_c [3.6831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [KSiO3] _chemical_formula_sum '[K1 Si1 O3]' _cell_volume [49.9612] _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 [ K K0 1 0.0000 0.0000 0.0000 1 Si Si1 1 0.5000 0.5000 0.5000 1 O O2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
KSiO3
14.5522
15.0185
15.3544
15.7144
mp-853139
1
43014004455485.74
27793175631540.28
20727426016972.09
15675947688639.89
data_[Li8V4P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_12_12_1] _cell_length_a [6.8794] _cell_length_b [8.9477] _cell_length_c [10.8599] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [19] _chemical_formula_structural [Li2V(PO4)2] _chemical_formula_sum '[Li8 V4 P8 O32]' _cell_volume [668.4730] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.1284 0.0922 0.3960 1 Li Li1 4 0.2293 0.2624 0.0085 1 V V2 4 0.2436 0.7763 0.1835 1 P P3 4 0.0296 0.9372 0.6472 1 P P4 4 0.1270 0.4949 0.3357 1 O O5 4 0.0279 0.3416 0.3217 1 O O6 4 0.0526 0.2880 0.8026 1 O O7 4 0.0734 0.5948 0.4424 1 O O8 4 0.0934 0.9123 0.5144 1 O O9 4 0.1165 0.5764 0.2091 1 O O10 4 0.1471 0.5559 0.8514 1 O O11 4 0.1768 0.2288 0.5426 1 O O12 4 0.1879 0.0062 0.7306 1 ]
2.96199995023679
Ricci_MP
Li2V(PO4)2
13.6336
13.4439
13.3165
13.1952
mp-707239
1
158449217037787.72
136387700935384.7
115587493716730.23
92888983460415.05
data_[H32C8Se4S8Br8N16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 C 2.5500 0.7000 0.3000 Se 2.5500 1.1500 1.0133 S 2.5800 1.0000 0.8800 Br 2.9600 1.1500 0.8825 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.7366] _cell_length_b [16.7575] _cell_length_c [9.3025] _cell_angle_alpha [90.0000] _cell_angle_beta [117.5561] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [H8C2SeS2(BrN2)2] _chemical_formula_sum '[H32 C8 Se4 S8 Br8 N16]' _cell_volume [1207.4302] _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 [ H H0 4 0.0299 0.6894 0.1994 1 H H1 4 0.0420 0.1134 0.4405 1 H H2 4 0.0642 0.6935 0.0359 1 H H3 4 0.2175 0.6358 0.8069 1 H H4 4 0.2331 0.6133 0.5490 1 H H5 4 0.2541 0.5540 0.9339 1 H H6 4 0.2788 0.5158 0.5114 1 H H7 4 0.3003 0.1319 0.6740 1 C C8 4 0.1923 0.2188 0.5260 1 C C9 4 0.2667 0.5291 0.7233 1 Se Se10 4 0.4174 0.1223 0.1280 1 S S11 4 0.1754 0.1833 0.9466 1 S S12 4 0.3222 0.0706 0.2909 1 Br Br13 4 0.2108 0.7391 0.4390 1 Br Br14 4 0.2448 0.5131 0.1802 1 N N15 4 0.0279 0.1748 0.4260 1 N N16 4 0.2405 0.5756 0.8248 1 N N17 4 0.2525 0.5539 0.5829 1 N N18 4 0.3179 0.1905 0.6490 1 ]
2.54410112260684
Ricci_MP
H8C2SeS2(BrN2)2
14.1999
14.1348
14.0629
13.968
mp-733858
1
756297417699323.0
979801379621309.6
997042634782348.4
899706942674751.5
data_[Ca2H8Se4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 H 2.2000 0.2500 0.0000 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.8612] _cell_length_b [7.0335] _cell_length_c [7.4572] _cell_angle_alpha [71.7069] _cell_angle_beta [89.0448] _cell_angle_gamma [88.3990] _symmetry_Int_Tables_number [2] _chemical_formula_structural [CaH4Se2O7] _chemical_formula_sum '[Ca2 H8 Se4 O14]' _cell_volume [341.5391] _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 0.1255 0.7711 0.9251 1 H H1 2 0.0164 0.5455 0.6550 1 H H2 2 0.3011 0.2084 0.5205 1 H H3 2 0.3461 0.4276 0.3986 1 H H4 2 0.4695 0.2397 0.2649 1 Se Se5 2 0.1309 0.8206 0.3965 1 Se Se6 2 0.3408 0.2502 0.9616 1 O O7 2 0.1015 0.0821 0.6452 1 O O8 2 0.1099 0.6591 0.6409 1 O O9 2 0.1407 0.6382 0.2862 1 O O10 2 0.1850 0.4138 0.0163 1 O O11 2 0.2030 0.0425 0.0458 1 O O12 2 0.4077 0.2919 0.4454 1 O O13 2 0.4743 0.7873 0.8563 1 ]
4.15100136799949
Ricci_MP
CaH4Se2O7
14.8787
14.9911
14.9987
14.9541
mp-30593
1
152397833488973.47
478917980576828.0
925310193954439.0
1883700106411528.8
data_[Zn1Cu2Ni1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Cu 1.9000 1.3500 0.8200 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.5951] _cell_length_b [3.5951] _cell_length_c [3.6906] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnCu2Ni] _chemical_formula_sum '[Zn1 Cu2 Ni1]' _cell_volume [47.6998] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zn Zn0 1 0.5000 0.5000 0.0000 1 Cu Cu1 2 0.0000 0.5000 0.5000 1 Ni Ni2 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
ZnCu2Ni
14.183
14.6803
14.9663
15.275
mp-31069
1
182342322280903.2
444863489555248.8
730187390681024.5
1109767484004144.0
data_[P8Pb32O52] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ P 2.1900 1.0000 0.5500 Pb 2.3300 1.8000 1.1225 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.9125] _cell_length_b [10.4782] _cell_length_c [14.6903] _cell_angle_alpha [90.0000] _cell_angle_beta [98.1889] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [P2Pb8O13] _chemical_formula_sum '[P8 Pb32 O52]' _cell_volume [1662.6195] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ P P0 4 0.0000 0.2525 0.5000 1 P P1 4 0.1589 0.0000 0.0998 1 Pb Pb2 8 0.0850 0.2393 0.9057 1 Pb Pb3 8 0.1902 0.2646 0.2965 1 Pb Pb4 4 0.0675 0.5000 0.7156 1 Pb Pb5 4 0.0720 0.0000 0.6945 1 Pb Pb6 4 0.1673 0.5000 0.1158 1 Pb Pb7 4 0.2343 0.5000 0.4870 1 O O8 8 0.0320 0.3586 0.2070 1 O O9 8 0.0719 0.3398 0.4384 1 O O10 8 0.0946 0.1685 0.5633 1 O O11 8 0.0988 0.1221 0.1366 1 O O12 8 0.1881 0.1416 0.8049 1 O O13 4 0.1462 0.0000 0.9932 1 O O14 4 0.2006 0.5000 0.8603 1 O O15 4 0.2272 0.5000 0.3368 1 ]
2.07020126699301
Ricci_MP
P2Pb8O13
14.2609
14.6482
14.8634
15.0452
mp-5659
1
210263936531104.16
247943070325617.3
307677916352875.44
466545713050944.94
data_[Ti6Si2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Si 1.9000 1.1000 0.5400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.0751] _cell_length_b [3.0751] _cell_length_c [17.7359] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ti3SiC2] _chemical_formula_sum '[Ti6 Si2 C4]' _cell_volume [145.2457] _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 [ Ti Ti0 4 0.3333 0.6667 0.8651 1 Ti Ti1 2 0.0000 0.0000 0.0000 1 Si Si2 2 0.0000 0.0000 0.2500 1 C C3 4 0.3333 0.6667 0.4277 1 ]
0.0
Ricci_MP
Ti3SiC2
14.3228
14.3944
14.4881
14.6689
mp-765950
1
19956089790835.13
122757824592403.06
266302031328538.1
383678872091040.3
data_[Li8Fe8P8O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.7755] _cell_length_b [10.9303] _cell_length_c [9.9409] _cell_angle_alpha [90.0000] _cell_angle_beta [91.3438] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [LiFePO4] _chemical_formula_sum '[Li8 Fe8 P8 O32]' _cell_volume [627.3746] _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 4 0.1198 0.1452 0.8871 1 Li Li1 4 0.3888 0.6589 0.6412 1 Fe Fe2 4 0.1188 0.5964 0.2311 1 Fe Fe3 4 0.3424 0.1254 0.4865 1 P P4 4 0.1313 0.6446 0.9090 1 P P5 4 0.3745 0.1061 0.1586 1 O O6 4 0.0867 0.7124 0.0441 1 O O7 4 0.0942 0.0695 0.6237 1 O O8 4 0.1553 0.0229 0.1495 1 O O9 4 0.1750 0.7289 0.7900 1 O O10 4 0.3443 0.5601 0.9278 1 O O11 4 0.3625 0.1899 0.2874 1 O O12 4 0.3838 0.1864 0.0290 1 O O13 4 0.4066 0.5228 0.3315 1 ]
3.53220089333116
Ricci_MP
LiFePO4
13.3001
14.089
14.4254
14.584
mp-21352
1
5923934313298.542
13431072854789.922
27600059881094.45
67523411766732.2
data_[Na4In8Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 In 1.7800 1.5500 0.9400 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.5991] _cell_length_b [10.4738] _cell_length_c [8.0490] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [NaIn2Au] _chemical_formula_sum '[Na4 In8 Au4]' _cell_volume [387.7209] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.4297 0.2500 1 In In1 8 0.0000 0.1403 0.0527 1 Au Au2 4 0.0000 0.2843 0.7500 1 ]
0.0
Ricci_MP
NaIn2Au
12.7726
13.1281
13.4409
13.8295
mp-3632
1
1199586664097476.2
2118732340348267.2
2829445031461591.0
3532980431329920.0
data_[Y4S4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 S 2.5800 1.0000 0.8800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.0781] _cell_length_b [4.0781] _cell_length_c [16.8184] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [YSF] _chemical_formula_sum '[Y4 S4 F4]' _cell_volume [242.2305] _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 2 0.0000 0.0000 0.0000 1 Y Y1 2 0.3333 0.6667 0.2500 1 S S2 4 0.3333 0.6667 0.0855 1 F F3 2 0.0000 0.0000 0.2500 1 F F4 2 0.3333 0.6667 0.7500 1 ]
2.55929868049265
Ricci_MP
YSF
15.079
15.3261
15.4517
15.5481
mp-28129
1
516361926257243.1
688651182891932.6
708468002258802.6
694640113598577.4
data_[Ba8Sb16S32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Sb 2.0500 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [9.0529] _cell_length_b [8.3809] _cell_length_c [20.8895] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3201] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ba(SbS2)2] _chemical_formula_sum '[Ba8 Sb16 S32]' _cell_volume [1559.2788] _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 [ Ba Ba0 4 0.0179 0.5459 0.3050 1 Ba Ba1 4 0.4831 0.0517 0.2026 1 Sb Sb2 4 0.1470 0.1559 0.9978 1 Sb Sb3 4 0.1571 0.0077 0.6150 1 Sb Sb4 4 0.2982 0.5184 0.8767 1 Sb Sb5 4 0.4267 0.6994 0.5311 1 S S6 4 0.0340 0.7110 0.9352 1 S S7 4 0.0738 0.1566 0.3475 1 S S8 4 0.2234 0.5544 0.5849 1 S S9 4 0.2335 0.1538 0.7174 1 S S10 4 0.2587 0.6711 0.7732 1 S S11 4 0.3449 0.1519 0.5362 1 S S12 4 0.3686 0.0050 0.9271 1 S S13 4 0.4975 0.1644 0.3494 1 ]
1.4617003011156902
Ricci_MP
Ba(SbS2)2
14.713
14.838
14.8503
14.8418
mp-554027
0
240478760021603.75
343788678767495.1
566116263754817.0
993168825169479.4
data_[Y14C6I12O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmma] _cell_length_a [22.6513] _cell_length_b [3.8619] _cell_length_c [11.5291] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [51] _chemical_formula_structural [Y7C3I6O] _chemical_formula_sum '[Y14 C6 I12 O2]' _cell_volume [1008.5386] _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 0.0305 0.5000 0.3628 1 Y Y1 4 0.1050 0.0000 0.5624 1 Y Y2 4 0.1648 0.0000 0.2980 1 Y Y3 2 0.2500 0.5000 0.4838 1 C C4 4 0.1366 0.5000 0.4240 1 C C5 2 0.0000 0.0000 0.5000 1 I I6 4 0.0581 0.0000 0.1426 1 I I7 4 0.0919 0.5000 0.7720 1 I I8 2 0.2500 0.0000 0.6929 1 I I9 2 0.2500 0.5000 0.1300 1 O O10 2 0.2500 0.0000 0.3872 1 ]
0.0
Ricci_MP
Y7C3I6O
14.3811
14.5363
14.7529
14.997
mp-769865
1
307309223305781.3
561473527605455.2
865062264588169.0
1348048712805732.8
data_[V8Cr16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Cr 1.6600 1.4000 0.9400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.5651] _cell_length_b [8.5651] _cell_length_c [8.5651] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [VCr2O4] _chemical_formula_sum '[V8 Cr16 O32]' _cell_volume [628.3499] _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 [ V V0 8 0.0000 0.0000 0.0000 1 Cr Cr1 16 0.1250 0.1250 0.6250 1 O O2 32 0.1153 0.3847 0.1153 1 ]
0.0
Ricci_MP
VCr2O4
14.4876
14.7493
14.937
15.1297
mp-4368
1
590794486681790.6
705910769456427.4
581977023254636.8
381183199130867.3
data_[Sb4Pd4Se4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_13] _cell_length_a [6.4252] _cell_length_b [6.4252] _cell_length_c [6.4252] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [198] _chemical_formula_structural [SbPdSe] _chemical_formula_sum '[Sb4 Pd4 Se4]' _cell_volume [265.2545] _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 [ Sb Sb0 4 0.1264 0.1264 0.1264 1 Pd Pd1 4 0.2467 0.2533 0.7467 1 Se Se2 4 0.1323 0.6323 0.8677 1 ]
0.0
Ricci_MP
SbPdSe
14.7714
14.8487
14.7649
14.5811
mp-763867
0
1441027901021306.0
2426223421656754.5
3046621558208156.5
3566973934149117.0
data_[Mn2Ni6O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [6.0501] _cell_length_b [8.5736] _cell_length_c [3.0491] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [MnNi3O4] _chemical_formula_sum '[Mn2 Ni6 O8]' _cell_volume [158.1570] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mn Mn0 2 0.0000 0.5000 0.0000 1 Ni Ni1 4 0.2500 0.2500 0.5000 1 Ni Ni2 2 0.0000 0.0000 0.0000 1 O O3 4 0.0000 0.2444 0.0000 1 O O4 4 0.2401 0.0000 0.5000 1 ]
0.99449444593142
Ricci_MP
MnNi3O4
15.1587
15.3849
15.4838
15.5523
mp-567680
0
1272217512525743.2
1237172341668941.5
1159387971583001.5
1048339448457510.8
data_[Ba3Cl6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.1827] _cell_length_b [8.1827] _cell_length_c [4.7164] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [BaCl2] _chemical_formula_sum '[Ba3 Cl6]' _cell_volume [273.4904] _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 [ Ba Ba0 2 0.3333 0.6667 0.0000 1 Ba Ba1 1 0.0000 0.0000 0.5000 1 Cl Cl2 3 0.0000 0.2574 0.0000 1 Cl Cl3 3 0.0000 0.5931 0.5000 1 ]
4.57239685845545
Ricci_MP
BaCl2
15.1046
15.0924
15.0642
15.0205
mp-11203
1
280169632907883.2
327918856019605.44
377423843511160.0
632926083328938.4
data_[Lu6Fe1Sb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Fe 1.8300 1.4000 0.8525 Sb 2.0500 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P-62m] _cell_length_a [8.0164] _cell_length_b [8.0164] _cell_length_c [4.0679] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [189] _chemical_formula_structural [Lu6FeSb2] _chemical_formula_sum '[Lu6 Fe1 Sb2]' _cell_volume [226.3901] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 3 0.0000 0.2331 0.0000 1 Lu Lu1 3 0.0000 0.6108 0.5000 1 Fe Fe2 1 0.0000 0.0000 0.5000 1 Sb Sb3 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
Lu6FeSb2
14.4474
14.5158
14.5768
14.8014
mp-565694
0
55950776546969.84
88061871432257.62
78348148297856.73
71905952663372.4
data_[K16P16W8O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [14.1231] _cell_length_b [8.2372] _cell_length_c [15.7599] _cell_angle_alpha [90.0000] _cell_angle_beta [98.8501] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [K2P2WO9] _chemical_formula_sum '[K16 P16 W8 O72]' _cell_volume [1811.5941] _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 0.1460 0.3480 0.2382 1 K K1 8 0.1492 0.4245 0.9735 1 P P2 8 0.0370 0.1947 0.4224 1 P P3 8 0.1274 0.0814 0.8450 1 W W4 8 0.1122 0.1423 0.6356 1 O O5 8 0.0255 0.3462 0.3690 1 O O6 8 0.0372 0.1777 0.8565 1 O O7 8 0.0520 0.0858 0.0845 1 O O8 8 0.0715 0.2414 0.5183 1 O O9 8 0.1204 0.0217 0.7494 1 O O10 8 0.1251 0.0890 0.3965 1 O O11 8 0.1432 0.3316 0.6849 1 O O12 8 0.2199 0.1635 0.8796 1 O O13 8 0.2249 0.0721 0.6140 1 ]
4.08169397330807
Ricci_MP
K2P2WO9
13.7478
13.9448
13.894
13.8568
mp-542856
1
1228649986673484.2
2288600126330995.5
3911438721464889.5
6274043134689016.0
data_[Ce2Ni2Sn2H4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ni 1.9100 1.3500 0.7400 Sn 1.9600 1.4500 0.8300 H 2.2000 0.2500 0.0000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.3696] _cell_length_b [4.3696] _cell_length_c [8.3640] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [CeNiSnH2] _chemical_formula_sum '[Ce2 Ni2 Sn2 H4]' _cell_volume [138.3042] _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 Ni Ni1 2 0.3333 0.6667 0.2500 1 Sn Sn2 2 0.3333 0.6667 0.7500 1 H H3 4 0.3333 0.6667 0.4434 1 ]
0.0
Ricci_MP
CeNiSnH2
15.0894
15.3596
15.5923
15.7975
mp-21129
0
243591891219183.4
578024282481438.6
875998182634526.4
1193876496465125.8
data_[Sr4Cu4O10] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbam] _cell_length_a [5.5465] _cell_length_b [11.0375] _cell_length_c [3.7515] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [55] _chemical_formula_structural [Sr2Cu2O5] _chemical_formula_sum '[Sr4 Cu4 O10]' _cell_volume [229.6673] _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 [ Sr Sr0 4 0.2130 0.8650 0.5000 1 Cu Cu1 4 0.2422 0.6226 0.0000 1 O O2 4 0.0175 0.2692 0.0000 1 O O3 4 0.2071 0.5962 0.5000 1 O O4 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Sr2Cu2O5
14.3867
14.7619
14.9425
15.077
mp-23008
1
218908522607923.3
545380334910890.3
977073944830640.0
1833157181023388.0
data_[Pb2Br2F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pb 2.3300 1.8000 1.1225 Br 2.9600 1.1500 0.8825 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2224] _cell_length_b [4.2224] _cell_length_c [7.7605] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [PbBrF] _chemical_formula_sum '[Pb2 Br2 F2]' _cell_volume [138.3611] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pb Pb0 2 0.0000 0.5000 0.8071 1 Br Br1 2 0.0000 0.5000 0.3524 1 F F2 2 0.0000 0.0000 0.0000 1 ]
2.61700041996778
Ricci_MP
PbBrF
14.3403
14.7367
14.9899
15.2632
mp-15698
1
4177461798220.932
7233658300536.071
12670822928330.432
18139146085592.043
data_[Sr10As6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [9.0472] _cell_length_b [9.0472] _cell_length_c [7.3045] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Sr5As3] _chemical_formula_sum '[Sr10 As6]' _cell_volume [517.7858] _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 [ Sr Sr0 6 0.0000 0.2551 0.7500 1 Sr Sr1 4 0.3333 0.6667 0.5000 1 As As2 6 0.0000 0.3912 0.2500 1 ]
0.0
Ricci_MP
Sr5As3
12.6209
12.8594
13.1028
13.2586
mp-777563
0
410124653022364.8
388901533173216.8
378053300281188.5
372345743606056.5
data_[Ta8H60N24Cl28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [10.1872] _cell_length_b [20.8209] _cell_length_c [7.9399] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ta2H15N6Cl7] _chemical_formula_sum '[Ta8 H60 N24 Cl28]' _cell_volume [1684.1085] _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 [ Ta Ta0 4 0.0000 0.0000 0.0000 1 Ta Ta1 4 0.0000 0.1605 0.2500 1 H H2 16 0.2137 0.1860 0.6447 1 H H3 8 0.0000 0.1268 0.5309 1 H H4 8 0.0000 0.4664 0.6466 1 H H5 8 0.0838 0.4085 0.7500 1 H H6 8 0.1694 0.1189 0.7500 1 H H7 8 0.1708 0.3606 0.2500 1 H H8 4 0.0000 0.0781 0.7500 1 N N9 8 0.0000 0.0963 0.0711 1 N N10 8 0.2307 0.1583 0.7500 1 N N11 4 0.0000 0.0287 0.7500 1 N N12 4 0.0000 0.4365 0.7500 1 Cl Cl13 8 0.0000 0.2451 0.0233 1 Cl Cl14 8 0.2384 0.0000 0.0000 1 Cl Cl15 8 0.2386 0.1738 0.2500 1 Cl Cl16 4 0.0000 0.4070 0.2500 1 ]
2.1910062056394803
Ricci_MP
Ta2H15N6Cl7
14.6129
14.5898
14.5776
14.5709
mp-17783
1
100951989557918.58
291311418239568.06
359634820042036.4
328945072996446.9
data_[Mg18Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P6_3cm] _cell_length_a [8.1218] _cell_length_b [8.1218] _cell_length_c [8.5849] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [185] _chemical_formula_structural [Mg3Au] _chemical_formula_sum '[Mg18 Au6]' _cell_volume [490.4225] _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 [ Mg Mg0 6 0.0000 0.2803 0.5823 1 Mg Mg1 6 0.0000 0.3751 0.9256 1 Mg Mg2 4 0.3333 0.6667 0.2065 1 Mg Mg3 2 0.0000 0.0000 0.3243 1 Au Au4 6 0.0000 0.3283 0.2543 1 ]
0.0
Ricci_MP
Mg3Au
14.0041
14.4644
14.5559
14.5171
mp-560927
1
266012762007283.47
641024442495844.6
1039728153795431.6
1538332974402009.8
data_[Y16Al8O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 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 [7.4196] _cell_length_b [10.5278] _cell_length_c [11.2453] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3447] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Y4Al2O9] _chemical_formula_sum '[Y16 Al8 O36]' _cell_volume [833.7525] _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 0.0916 0.6314 0.9407 1 Y Y1 4 0.2244 0.0946 0.1957 1 Y Y2 4 0.2675 0.6098 0.2868 1 Y Y3 4 0.4150 0.1182 0.5878 1 Al Al4 4 0.0440 0.1757 0.8753 1 Al Al5 4 0.4100 0.6809 0.6157 1 O O6 4 0.0235 0.2413 0.2336 1 O O7 4 0.0637 0.0116 0.8560 1 O O8 4 0.1673 0.0017 0.6086 1 O O9 4 0.1803 0.2350 0.0217 1 O O10 4 0.1806 0.7265 0.6170 1 O O11 4 0.3117 0.0031 0.3941 1 O O12 4 0.3857 0.7352 0.4629 1 O O13 4 0.4676 0.2280 0.2526 1 O O14 4 0.4726 0.5255 0.6706 1 ]
4.36050181233763
Ricci_MP
Y4Al2O9
14.4249
14.8069
15.0169
15.1871
mp-28112
0
832068177290606.6
899050650514753.5
874813067558814.6
803721378771224.1
data_[In30Cl54] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ In 1.7800 1.5500 0.9400 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [12.5069] _cell_length_b [12.5069] _cell_length_c [18.4150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [In5Cl9] _chemical_formula_sum '[In30 Cl54]' _cell_volume [2494.5877] _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 [ In In0 18 0.0000 0.3301 0.7500 1 In In1 12 0.0000 0.0000 0.1517 1 Cl Cl2 36 0.0078 0.1795 0.9082 1 Cl Cl3 18 0.0000 0.1569 0.2500 1 ]
2.99119776511857
Ricci_MP
In5Cl9
14.9202
14.9538
14.9419
14.9051
mp-19131
0
413965311844189.25
683851922414764.9
768866649168752.0
750314637579271.8
data_[Li3Mn3B3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-6] _cell_length_a [8.2704] _cell_length_b [8.2704] _cell_length_c [3.1947] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [174] _chemical_formula_structural [LiMnBO3] _chemical_formula_sum '[Li3 Mn3 B3 O9]' _cell_volume [189.2402] _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 [ Li Li0 3 0.3681 0.3177 0.0000 1 Mn Mn1 3 0.0383 0.3438 0.5000 1 B B2 1 0.0000 0.0000 0.0000 1 B B3 1 0.3333 0.6667 0.0000 1 B B4 1 0.6667 0.3333 0.5000 1 O O5 3 0.0883 0.1937 0.0000 1 O O6 3 0.1397 0.5543 0.0000 1 O O7 3 0.4731 0.2548 0.5000 1 ]
2.5692988640612
Ricci_MP
LiMnBO3
14.617
14.835
14.8859
14.8752
mp-4370
0
28767700809965.645
50765555325576.65
72731199637294.98
105643140482597.42
data_[Sr2As4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 As 2.1800 1.1500 0.6600 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4343] _cell_length_b [4.4343] _cell_length_c [10.4183] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(AsPd)2] _chemical_formula_sum '[Sr2 As4 Pd4]' _cell_volume [204.8572] _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 [ Sr Sr0 2 0.0000 0.0000 0.0000 1 As As1 4 0.0000 0.0000 0.3762 1 Pd Pd2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Sr(AsPd)2
13.4589
13.7056
13.8617
14.0238
mp-559637
0
392075867252136.8
292148469516637.2
253436817521956.6
212079441689640.1
data_[Dy4I12O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 I 2.6600 1.4000 1.2733 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [8.8077] _cell_length_b [6.1301] _cell_length_c [16.7408] _cell_angle_alpha [90.0000] _cell_angle_beta [114.7595] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Dy(IO3)3] _chemical_formula_sum '[Dy4 I12 O36]' _cell_volume [820.7878] _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 [ Dy Dy0 4 0.1473 0.7134 0.6046 1 I I1 4 0.0728 0.6880 0.8581 1 I I2 4 0.3546 0.1444 0.0199 1 I I3 4 0.4183 0.0943 0.3021 1 O O4 4 0.0597 0.5540 0.1869 1 O O5 4 0.0957 0.1054 0.1700 1 O O6 4 0.1152 0.6283 0.9721 1 O O7 4 0.1256 0.1242 0.9853 1 O O8 4 0.3401 0.0831 0.3881 1 O O9 4 0.3444 0.6772 0.7555 1 O O10 4 0.3538 0.5715 0.4411 1 O O11 4 0.3625 0.5111 0.1343 1 O O12 4 0.3906 0.5277 0.6166 1 ]
3.43059358599792
Ricci_MP
Dy(IO3)3
14.5934
14.4656
14.4039
14.3265
mp-11440
0
156118546244515.94
435193861422682.0
798479666385054.6
1322667863978399.8
data_[Hf8Ga16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.0674] _cell_length_b [4.0674] _cell_length_c [25.6194] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [HfGa2] _chemical_formula_sum '[Hf8 Ga16]' _cell_volume [423.8464] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 8 0.0000 0.0000 0.0756 1 Ga Ga1 8 0.0000 0.0000 0.2507 1 Ga Ga2 8 0.0000 0.0000 0.4116 1 ]
0.0
Ricci_MP
HfGa2
14.1935
14.6387
14.9023
15.1215
mp-561619
0
1043457758802173.6
1730960139660438.2
2185094669658619.2
2565950415685753.0
data_[Cs3Lu3S6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Lu 1.2700 1.7500 1.0010 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.0289] _cell_length_b [4.0289] _cell_length_c [24.0548] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [CsLuS2] _chemical_formula_sum '[Cs3 Lu3 S6]' _cell_volume [338.1522] _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 [ Cs Cs0 3 0.0000 0.0000 0.0000 1 Lu Lu1 3 -0.0000 -0.0000 0.5000 1 S S2 6 0.0000 0.0000 0.2264 1 ]
2.1885979981678703
Ricci_MP
CsLuS2
15.0185
15.2383
15.3395
15.4092
mp-779362
1
91842902459932.5
280062806334186.28
565724964805238.9
1062057620650089.6
data_[Li4Mn2Fe2B4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 Fe 1.8300 1.4000 0.8525 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2639] _cell_length_b [6.0378] _cell_length_c [8.9753] _cell_angle_alpha [102.4501] _cell_angle_beta [90.9277] _cell_angle_gamma [113.8152] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Li2MnFe(BO3)2] _chemical_formula_sum '[Li4 Mn2 Fe2 B4 O12]' _cell_volume [253.1207] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.0974 0.3306 0.4673 1 Li Li1 2 0.4063 0.6755 0.0341 1 Mn Mn2 2 0.0418 0.2306 0.7915 1 Fe Fe3 2 0.4499 0.7629 0.7086 1 B B4 2 0.0601 0.2621 0.1345 1 B B5 2 0.4450 0.7403 0.3685 1 O O6 2 0.1316 0.1786 0.2562 1 O O7 2 0.1750 0.6849 0.8629 1 O O8 2 0.2255 0.2994 0.0165 1 O O9 2 0.2765 0.7066 0.4854 1 O O10 2 0.3286 0.3240 0.6345 1 O O11 2 0.3810 0.8283 0.2465 1 ]
3.11510480152508
Ricci_MP
Li2MnFe(BO3)2
13.963
14.4473
14.7526
15.0261
mp-662558
1
851954159665916.0
1475317040782734.8
1822179250044476.8
2146486324156413.5
data_[Ce6Sb10Pd12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Sb 2.0500 1.4500 0.8300 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [4.4888] _cell_length_b [13.5986] _cell_length_c [10.1380] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Ce3Sb5Pd6] _chemical_formula_sum '[Ce6 Sb10 Pd12]' _cell_volume [618.8349] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.3254 0.7542 1 Ce Ce1 2 0.0000 0.0000 0.7570 1 Sb Sb2 4 0.0000 0.1263 0.4764 1 Sb Sb3 4 0.0000 0.3365 0.1381 1 Sb Sb4 2 0.0000 0.0000 0.1709 1 Pd Pd5 4 0.0000 0.1611 0.0084 1 Pd Pd6 4 0.0000 0.3175 0.3964 1 Pd Pd7 2 0.0000 0.5000 0.5232 1 Pd Pd8 2 0.0000 0.5000 0.9845 1 ]
0.0
Ricci_MP
Ce3Sb5Pd6
14.9304
15.1689
15.2606
15.3317
mp-625316
1
226882303542534.5
569908184314383.1
969737954173276.4
1580319461937539.0
data_[Al2H6O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [4.9938] _cell_length_b [5.0201] _cell_length_c [5.2270] _cell_angle_alpha [96.3543] _cell_angle_beta [105.9266] _cell_angle_gamma [116.0922] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Al(HO)3] _chemical_formula_sum '[Al2 H6 O6]' _cell_volume [109.0294] _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 [ Al Al0 2 0.3306 0.6787 0.0054 1 H H1 2 0.0069 0.8557 0.1967 1 H H2 2 0.2112 0.8555 0.5883 1 H H3 2 0.3883 0.3307 0.3325 1 O O4 2 0.0802 0.7034 0.2137 1 O O5 2 0.2736 0.9409 0.7885 1 O O6 2 0.4750 0.4476 0.2115 1 ]
4.95580525704285
Ricci_MP
Al(HO)3
14.3558
14.7558
14.9867
15.1987
mp-767277
0
81884172268776.39
122037354061274.2
137662234285308.23
147881302730530.5
data_[Fe2P2H2O10] 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 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.2543] _cell_length_b [5.3202] _cell_length_c [7.3604] _cell_angle_alpha [106.7692] _cell_angle_beta [109.4126] _cell_angle_gamma [97.2230] _symmetry_Int_Tables_number [2] _chemical_formula_structural [FePHO5] _chemical_formula_sum '[Fe2 P2 H2 O10]' _cell_volume [180.1190] _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 [ Fe Fe0 1 0.0000 0.0000 0.0000 1 Fe Fe1 1 0.0000 0.0000 0.5000 1 P P2 2 0.3328 0.6517 0.7712 1 H H3 2 0.3510 0.0279 0.3260 1 O O4 2 0.1217 0.6809 0.8773 1 O O5 2 0.1452 0.9666 0.2734 1 O O6 2 0.2901 0.8070 0.6185 1 O O7 2 0.2915 0.3465 0.6606 1 O O8 2 0.3671 0.2348 0.0651 1 ]
0.0
Ricci_MP
FePHO5
13.9132
14.0865
14.1388
14.1699
mp-22426
0
77240410372254.16
147712990242378.25
220806729040865.0
328828829975959.6
data_[Sc4Si4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [6.4390] _cell_length_b [4.0102] _cell_length_c [6.9529] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [ScSiNi] _chemical_formula_sum '[Sc4 Si4 Ni4]' _cell_volume [179.5369] _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 0.0076 0.7500 0.7985 1 Si Si1 4 0.2002 0.7500 0.4042 1 Ni Ni2 4 0.1814 0.2500 0.5772 1 ]
0.0
Ricci_MP
ScSiNi
13.8878
14.1694
14.344
14.517
mp-650024
0
735269341280197.0
755863665053210.6
685761655993272.0
573399533756373.4
data_[Rb4Li4Bi8Mo16O64] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Li 0.9800 1.4500 0.9000 Bi 2.0200 1.6000 1.0350 Mo 2.1600 1.4500 0.7750 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [5.3772] _cell_length_b [13.1562] _cell_length_c [19.8677] _cell_angle_alpha [90.0000] _cell_angle_beta [92.6251] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [RbLiBi2(MoO4)4] _chemical_formula_sum '[Rb4 Li4 Bi8 Mo16 O64]' _cell_volume [1404.0266] _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 [ Rb Rb0 4 0.0000 0.0309 0.7500 1 Li Li1 4 0.0000 0.3144 0.7500 1 Bi Bi2 8 0.0038 0.1483 0.5359 1 Mo Mo3 8 0.0085 0.2575 0.1494 1 Mo Mo4 8 0.0184 0.4376 0.5926 1 O O5 8 0.1056 0.4081 0.8292 1 O O6 8 0.1286 0.1425 0.3265 1 O O7 8 0.1559 0.3301 0.5445 1 O O8 8 0.1738 0.2416 0.0692 1 O O9 8 0.2290 0.2932 0.2136 1 O O10 8 0.2314 0.5419 0.6037 1 O O11 8 0.2469 0.3486 0.3655 1 O O12 8 0.2480 0.4813 0.9608 1 ]
2.96239451530276
Ricci_MP
RbLiBi2(MoO4)4
14.8664
14.8784
14.8362
14.7585
mp-6560
1
1406784067750318.8
1937091288682968.0
2197168758447011.2
2371589084637383.0
data_[K2S2O4F2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [4.7090] _cell_length_b [5.8160] _cell_length_c [7.1513] _cell_angle_alpha [90.0000] _cell_angle_beta [108.3458] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [KSO2F] _chemical_formula_sum '[K2 S2 O4 F2]' _cell_volume [185.9026] _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 0.1565 0.7500 0.2894 1 S S1 2 0.3994 0.7500 0.8154 1 O O2 4 0.3345 0.5398 0.6924 1 F F3 2 0.1910 0.2500 0.1170 1 ]
3.98290304420434
Ricci_MP
KSO2F
15.1482
15.2872
15.3419
15.375
mp-10061
0
67494045538100.086
163976727107463.44
370431598329870.56
958639600326794.4
data_[Er1B1Pd3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.3047] _cell_length_b [4.3047] _cell_length_c [4.3047] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [ErBPd3] _chemical_formula_sum '[Er1 B1 Pd3]' _cell_volume [79.7692] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 1 0.0000 0.0000 0.0000 1 B B1 1 0.5000 0.5000 0.5000 1 Pd Pd2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
ErBPd3
13.8293
14.2148
14.5687
14.9817
mp-972551
0
76878933350741.17
103708993112725.56
248585981141441.7
568192747975223.6
data_[U6Nb2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Nb 1.6000 1.4500 0.8200 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.9307] _cell_length_b [5.9307] _cell_length_c [5.4755] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [U3Nb] _chemical_formula_sum '[U6 Nb2]' _cell_volume [166.7893] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 6 0.1772 0.3544 0.2500 1 Nb Nb1 2 0.3333 0.6667 0.7500 1 ]
0.0
Ricci_MP
U3Nb
13.8858
14.0158
14.3955
14.7545
mp-1597
1
32747454609654.234
34180277299881.85
53527948940029.24
179778856860986.22
data_[U4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.4203] _cell_length_b [5.4203] _cell_length_c [5.4203] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [UO2] _chemical_formula_sum '[U4 O8]' _cell_volume [159.2506] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 4 0.0000 0.0000 0.5000 1 O O1 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
UO2
13.5152
13.5338
13.7286
14.2547
mp-972275
0
2864025298034504.5
5981091735192772.0
9383093990841006.0
1.4819787584075046e+16
data_[Ti8Re4Ru4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Re 1.9000 1.3500 0.7125 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.2060] _cell_length_b [6.2060] _cell_length_c [6.2060] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Ti2ReRu] _chemical_formula_sum '[Ti8 Re4 Ru4]' _cell_volume [239.0215] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 8 0.2500 0.2500 0.2500 1 Re Re1 4 0.0000 0.0000 0.5000 1 Ru Ru2 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Ti2ReRu
15.457
15.7768
15.9723
16.1708
mp-722977
0
246108292511169.2
185851469858123.28
145112598615305.22
108557101215913.8
data_[Na16Si8H144O96] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Si 1.9000 1.1000 0.5400 H 2.2000 0.2500 0.0000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ibca] _cell_length_a [11.5275] _cell_length_b [11.7234] _cell_length_c [16.9233] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [73] _chemical_formula_structural [Na2Si(H3O2)6] _chemical_formula_sum '[Na16 Si8 H144 O96]' _cell_volume [2287.0246] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 16 0.0900 0.1237 0.1838 1 Si Si1 8 0.2500 0.1286 0.5000 1 H H2 16 0.0166 0.3984 0.0378 1 H H3 16 0.0278 0.0976 0.8291 1 H H4 16 0.0921 0.1316 0.3660 1 H H5 16 0.1033 0.0560 0.0041 1 H H6 16 0.1187 0.2319 0.9760 1 H H7 16 0.1429 0.1290 0.6424 1 H H8 16 0.1544 0.1420 0.7365 1 H H9 16 0.1913 0.0443 0.8785 1 H H10 16 0.1980 0.1790 0.8718 1 O O11 16 0.0565 0.0857 0.3234 1 O O12 16 0.0674 0.1214 0.0330 1 O O13 16 0.1159 0.1736 0.6894 1 O O14 16 0.1638 0.0562 0.5566 1 O O15 16 0.1673 0.2147 0.4430 1 O O16 16 0.1975 0.1088 0.8388 1 ]
4.7458014021033
Ricci_MP
Na2Si(H3O2)6
14.3911
14.2692
14.1617
14.0357
mp-765384
1
229037509892398.16
196422598069647.4
160964382882321.38
124807333024887.64
data_[Li2Mn4F14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.2602] _cell_length_b [5.5326] _cell_length_c [9.8325] _cell_angle_alpha [90.0000] _cell_angle_beta [100.3782] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [LiMn2F7] _chemical_formula_sum '[Li2 Mn4 F14]' _cell_volume [281.4681] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.5000 0.0839 0.7500 1 Mn Mn1 4 0.0670 0.2547 0.4293 1 F F2 4 0.1633 0.1026 0.6052 1 F F3 4 0.2223 0.4046 0.0191 1 F F4 4 0.3294 0.1006 0.3650 1 F F5 2 0.0000 0.4137 0.2500 1 ]
1.9267020342073
Ricci_MP
LiMn2F7
14.3599
14.2932
14.2067
14.0962
mp-28714
1
38892379424545.88
25406130104877.95
18854845591921.254
14823093452022.629
data_[Dy3Al9Cl36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Dy 1.2200 1.7500 1.1310 Al 1.6100 1.2500 0.6750 Cl 3.1600 1.0000 0.7800 ] _symmetry_space_group_name_H-M [P3_112] _cell_length_a [10.8165] _cell_length_b [10.8165] _cell_length_c [16.0353] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [151] _chemical_formula_structural [Dy(AlCl4)3] _chemical_formula_sum '[Dy3 Al9 Cl36]' _cell_volume [1624.7221] _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 [ Dy Dy0 3 0.5049 0.0098 0.6667 1 Al Al1 6 0.1288 0.3650 0.3965 1 Al Al2 3 0.5374 0.2687 0.5000 1 Cl Cl3 6 0.0081 0.1662 0.4552 1 Cl Cl4 6 0.0309 0.4889 0.3763 1 Cl Cl5 6 0.1191 0.3457 0.0551 1 Cl Cl6 6 0.1574 0.4955 0.8719 1 Cl Cl7 6 0.4099 0.2005 0.6127 1 Cl Cl8 6 0.5033 0.1653 0.8152 1 ]
4.26059521649564
Ricci_MP
Dy(AlCl4)3
13.5899
13.4049
13.2754
13.1709
mp-23497
0
958007471713952.4
1222776954126565.8
1254317965075946.2
1146208573028330.0
data_[Li8Zn4I16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [15.0090] _cell_length_b [8.6838] _cell_length_c [7.0639] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Li2ZnI4] _chemical_formula_sum '[Li8 Zn4 I16]' _cell_volume [920.6794] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Li Li1 4 0.2345 0.7500 0.5012 1 Zn Zn2 4 0.0866 0.2500 0.4036 1 I I3 8 0.1666 0.0091 0.2460 1 I I4 4 0.0749 0.7500 0.7522 1 I I5 4 0.0897 0.2500 0.7737 1 ]
3.1981947621415903
Ricci_MP
Li2ZnI4
14.9814
15.0873
15.0984
15.0593
mp-2287
1
104182378964583.02
251601088139083.4
391118178409112.3
495189177678746.4
data_[Si4Rh4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [4.6217] _cell_length_b [4.6026] _cell_length_c [5.6273] _cell_angle_alpha [90.0000] _cell_angle_beta [115.1358] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SiRh] _chemical_formula_sum '[Si4 Rh4]' _cell_volume [108.3678] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Si Si0 4 0.2126 0.1471 0.4420 1 Rh Rh1 4 0.2998 0.6437 0.6188 1 ]
0.0
Ricci_MP
SiRh
14.0178
14.4007
14.5923
14.6948
mp-2164
0
65646479990697.125
81430661142865.52
71486879672119.25
59042276764250.96
data_[Mo18S24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ 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 [9.2889] _cell_length_b [9.2889] _cell_length_c [10.9841] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Mo3S4] _chemical_formula_sum '[Mo18 S24]' _cell_volume [820.7672] _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 [ Mo Mo0 18 0.0160 0.1772 0.3893 1 S S1 18 0.0186 0.3817 0.2486 1 S S2 6 0.0000 0.0000 0.2210 1 ]
0.0
Ricci_MP
Mo3S4
13.8172
13.9108
13.8542
13.7712
mp-5832
1
201690574795621.6
516755604900697.2
918527999862049.6
1566254571300949.0
data_[Li8Ge28O60] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [7.4666] _cell_length_b [17.0428] _cell_length_c [9.8843] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Li2Ge7O15] _chemical_formula_sum '[Li8 Ge28 O60]' _cell_volume [1257.7986] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.2400 0.2500 1 Li Li1 4 0.0000 0.5000 0.0000 1 Ge Ge2 8 0.2140 0.1556 0.9722 1 Ge Ge3 8 0.2141 0.0592 0.2489 1 Ge Ge4 8 0.2169 0.1600 0.5320 1 Ge Ge5 4 0.0000 0.4132 0.2500 1 O O6 8 0.0013 0.1410 0.5956 1 O O7 8 0.1386 0.3307 0.1700 1 O O8 8 0.1425 0.4934 0.1683 1 O O9 8 0.1450 0.4171 0.4087 1 O O10 8 0.1903 0.1491 0.1535 1 O O11 8 0.2002 0.2491 0.4363 1 O O12 8 0.2080 0.4113 0.9117 1 O O13 4 0.0000 0.0158 0.2500 1 ]
2.8600933176810903
Ricci_MP
Li2Ge7O15
14.3047
14.7133
14.9631
15.1949
mp-1552
1
154040594090635.72
344168108101754.2
560165990044326.9
813780878837853.0
data_[Mo8C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [4.7541] _cell_length_b [6.0765] _cell_length_c [5.2415] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Mo2C] _chemical_formula_sum '[Mo8 C4]' _cell_volume [151.4172] _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 [ Mo Mo0 8 0.2465 0.1226 0.0795 1 C C1 4 0.0000 0.3770 0.2500 1 ]
0.0
Ricci_MP
Mo2C
14.1876
14.5368
14.7483
14.9105
mp-569724
0
221641528144740.84
501749139158666.8
750926215866812.1
853134540286402.4
data_[Er2Ag2Sn2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ag 1.9300 1.6000 1.0867 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [P6_3mc] _cell_length_a [4.7259] _cell_length_b [4.7259] _cell_length_c [7.3569] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [186] _chemical_formula_structural [ErAgSn] _chemical_formula_sum '[Er2 Ag2 Sn2]' _cell_volume [142.2952] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.2479 1 Ag Ag1 2 0.3333 0.6667 0.0591 1 Sn Sn2 2 0.3333 0.6667 0.4660 1 ]
0.0
Ricci_MP
ErAgSn
14.3457
14.7005
14.8756
14.931
mp-30018
1
186929238732424.6
502460782178021.8
859978836049961.0
1299774885876698.0
data_[Rb4Zn2I8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Zn 1.6500 1.3500 0.8800 I 2.6600 1.4000 1.2733 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [7.9380] _cell_length_b [8.3564] _cell_length_c [10.5394] _cell_angle_alpha [90.0000] _cell_angle_beta [109.2223] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Rb2ZnI4] _chemical_formula_sum '[Rb4 Zn2 I8]' _cell_volume [660.1378] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.2125 0.2500 0.4173 1 Rb Rb1 2 0.2992 0.2500 0.9604 1 Zn Zn2 2 0.2994 0.7500 0.2137 1 I I3 4 0.4866 0.5015 0.7253 1 I I4 2 0.0814 0.7500 0.3560 1 I I5 2 0.1308 0.7500 0.9508 1 ]
3.1100026670513303
Ricci_MP
Rb2ZnI4
14.2717
14.7011
14.9345
15.1139
mp-6553
0
699079815867855.1
798881072513900.0
777444959225546.0
718450170441567.6
data_[Li4Sc4Si8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Sc 1.3600 1.6000 0.8850 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [9.9489] _cell_length_b [9.0664] _cell_length_c [5.4137] _cell_angle_alpha [90.0000] _cell_angle_beta [110.6824] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [LiSc(SiO3)2] _chemical_formula_sum '[Li4 Sc4 Si8 O24]' _cell_volume [456.8504] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.2476 0.7500 1 Sc Sc1 4 0.0000 0.1078 0.2500 1 Si Si2 8 0.2019 0.4134 0.2215 1 O O3 8 0.1204 0.0849 0.6581 1 O O4 8 0.1276 0.2523 0.1552 1 O O5 8 0.1471 0.4961 0.4400 1 ]
4.919695750660631
Ricci_MP
LiSc(SiO3)2
14.8445
14.9025
14.8907
14.8564
mp-17518
1
996898322618243.2
1298690968190426.8
1442976092159831.2
1544527781108446.8
data_[Sr16Ta8N24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ta 1.5000 1.4500 0.8200 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [6.0751] _cell_length_b [11.3495] _cell_length_c [12.6759] _cell_angle_alpha [90.0000] _cell_angle_beta [92.1049] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Sr2TaN3] _chemical_formula_sum '[Sr16 Ta8 N24]' _cell_volume [873.4023] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 8 0.2288 0.3840 0.4232 1 Sr Sr1 8 0.2472 0.7007 0.3606 1 Ta Ta2 8 0.2346 0.0021 0.3363 1 N N3 8 0.1694 0.1627 0.3760 1 N N4 8 0.2098 0.4061 0.0415 1 N N5 4 0.0000 0.0814 0.7500 1 N N6 4 0.0000 0.4984 0.7500 1 ]
2.4674058371974303
Ricci_MP
Sr2TaN3
14.9987
15.1135
15.1593
15.1888
mp-763340
1
14169642122985.322
4294457533424.939
13545401929108.244
64333185366019.62
data_[Ti9Fe6P18W3O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 W 2.3600 1.3500 0.7667 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.7455] _cell_length_b [8.7455] _cell_length_c [20.9865] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Ti3Fe2P6WO24] _chemical_formula_sum '[Ti9 Fe6 P18 W3 O72]' _cell_volume [1390.0757] _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 [ Ti Ti0 3 0.0000 0.0000 0.3552 1 Ti Ti1 3 0.0000 0.0000 0.6449 1 Ti Ti2 3 0.0000 0.0000 0.8561 1 Fe Fe3 3 0.0000 0.0000 0.5012 1 Fe Fe4 3 0.0000 0.0000 0.9979 1 P P5 9 0.0003 0.2972 0.2509 1 P P6 9 0.0458 0.6733 0.4162 1 W W7 3 0.0000 0.0000 0.1397 1 O O8 9 0.0038 0.1925 0.3102 1 O O9 9 0.0039 0.8103 0.8102 1 O O10 9 0.0175 0.1832 0.9249 1 O O11 9 0.0248 0.8393 0.4242 1 O O12 9 0.1265 0.4589 0.8562 1 O O13 9 0.1556 0.6844 0.3574 1 O O14 9 0.1581 0.6860 0.7379 1 O O15 9 0.1659 0.4871 0.2468 1 ]
0.07480409423114
Ricci_MP
Ti3Fe2P6WO24
13.1514
12.6329
13.1318
13.8084
mp-11696
1
50948034314438.76
110304268280458.38
150084836806447.12
157317661872152.4
data_[As12W8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ As 2.1800 1.1500 0.6600 W 2.3600 1.3500 0.7667 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [13.4980] _cell_length_b [3.3082] _cell_length_c [9.7010] _cell_angle_alpha [90.0000] _cell_angle_beta [124.7835] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [As3W2] _chemical_formula_sum '[As12 W8]' _cell_volume [355.7829] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ As As0 4 0.0840 0.5000 0.3133 1 As As1 4 0.1061 0.0000 0.6307 1 As As2 4 0.1249 0.0000 0.0468 1 W W3 4 0.1527 0.5000 0.8711 1 W W4 4 0.2472 0.0000 0.3724 1 ]
0.0
Ricci_MP
As3W2
13.7071
14.0426
14.1763
14.1968
mp-767153
0
110006168658053.77
55377953223566.32
124869077737039.58
157311137996774.88
data_[Li2Co4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [8.2407] _cell_length_b [5.1849] _cell_length_c [8.4636] _cell_angle_alpha [90.0000] _cell_angle_beta [105.9924] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [LiCo2(PO4)2] _chemical_formula_sum '[Li2 Co4 P4 O16]' _cell_volume [347.6299] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 2 0.4978 0.3298 0.7191 1 Co Co1 2 0.1168 0.3135 0.7875 1 Co Co2 2 0.6448 0.1743 0.1199 1 P P3 2 0.2627 0.1845 0.1663 1 P P4 2 0.7514 0.3305 0.4893 1 O O5 2 0.1296 0.1939 0.9947 1 O O6 2 0.1951 0.3369 0.2919 1 O O7 2 0.2896 0.1058 0.7218 1 O O8 2 0.4293 0.3052 0.1527 1 O O9 2 0.6200 0.1897 0.5613 1 O O10 2 0.6851 0.3910 0.9450 1 O O11 2 0.7855 0.1948 0.3421 1 O O12 2 0.9224 0.3337 0.6272 1 ]
0.33649597281276
Ricci_MP
LiCo2(PO4)2
14.0414
13.7433
14.0965
14.1968
mp-505638
0
363948848222461.25
616593653873293.9
672463153453563.1
348152809064622.9
data_[Tb12Cr4Se24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Cr 1.6600 1.4000 0.9400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Pnnm] _cell_length_a [13.9973] _cell_length_b [16.7993] _cell_length_c [3.9563] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [58] _chemical_formula_structural [Tb3CrSe6] _chemical_formula_sum '[Tb12 Cr4 Se24]' _cell_volume [930.2916] _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 [ Tb Tb0 4 0.0516 0.2218 0.5000 1 Tb Tb1 4 0.1800 0.6482 0.5000 1 Tb Tb2 4 0.2423 0.9036 0.0000 1 Cr Cr3 2 0.0000 0.0000 0.0000 1 Cr Cr4 2 0.0000 0.5000 0.0000 1 Se Se5 4 0.0232 0.4022 0.5000 1 Se Se6 4 0.0807 0.9232 0.5000 1 Se Se7 4 0.1032 0.7555 0.0000 1 Se Se8 4 0.1213 0.1080 0.0000 1 Se Se9 4 0.1807 0.5205 0.0000 1 Se Se10 4 0.1897 0.2899 0.0000 1 ]
0.13260107354978
Ricci_MP
Tb3CrSe6
14.561
14.79
14.8277
14.5418
mp-776921
1
24528945979623.74
15977729078458.666
5864087137229.62
32440574709346.33
data_[Ti9Cr3Fe6P18O72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Cr 1.6600 1.4000 0.9400 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3] _cell_length_a [8.6675] _cell_length_b [8.6675] _cell_length_c [20.7758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [146] _chemical_formula_structural [Ti3CrFe2(PO4)6] _chemical_formula_sum '[Ti9 Cr3 Fe6 P18 O72]' _cell_volume [1351.6796] _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 [ Ti Ti0 3 0.0000 0.0000 0.1433 1 Ti Ti1 3 0.0000 0.0000 0.3556 1 Ti Ti2 3 0.0000 0.0000 0.6439 1 Cr Cr3 3 0.0000 0.0000 0.8592 1 Fe Fe4 3 0.0000 0.0000 0.0002 1 Fe Fe5 3 0.0000 0.0000 0.4991 1 P P6 9 0.0402 0.6676 0.9162 1 P P7 9 0.0429 0.3754 0.4178 1 O O8 9 0.0050 0.8109 0.3101 1 O O9 9 0.0182 0.1840 0.4223 1 O O10 9 0.0199 0.8339 0.9244 1 O O11 9 0.1381 0.4713 0.4783 1 O O12 9 0.1433 0.6709 0.8555 1 O O13 9 0.1467 0.4751 0.3561 1 O O14 9 0.1672 0.4794 0.7428 1 O O15 9 0.1675 0.6866 0.2428 1 ]
0.10669583611506
Ricci_MP
Ti3CrFe2(PO4)6
13.3897
13.2035
12.7682
13.5111
mp-850479
1
533208087124693.5
999866741486424.6
1343032320284684.8
1574823494189663.2
data_[Mn9Sn3O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.8296] _cell_length_b [5.8296] _cell_length_c [15.3922] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Mn3SnO8] _chemical_formula_sum '[Mn9 Sn3 O24]' _cell_volume [453.0074] _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 [ Mn Mn0 9 0.0000 0.5000 0.0000 1 Sn Sn1 3 -0.0000 -0.0000 0.5000 1 O O2 18 0.0305 0.5153 0.2617 1 O O3 6 0.0000 0.0000 0.2699 1 ]
1.33379319128176
Ricci_MP
Mn3SnO8
14.7269
14.9999
15.1281
15.1972
mp-674456
0
135699857901212.23
193856802166302.38
203588325754393.1
207053247952237.72
data_[Zr10H1N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.6374] _cell_length_b [5.6517] _cell_length_c [8.6330] _cell_angle_alpha [71.5136] _cell_angle_beta [71.5087] _cell_angle_gamma [80.2780] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Zr10HN8] _chemical_formula_sum '[Zr10 H1 N8]' _cell_volume [246.6826] _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 [ Zr Zr0 2 0.0559 0.2661 0.1523 1 Zr Zr1 2 0.1475 0.7598 0.4450 1 Zr Zr2 2 0.2554 0.2532 0.7470 1 Zr Zr3 2 0.3688 0.7499 0.0501 1 Zr Zr4 2 0.4462 0.2393 0.3485 1 H H5 1 0.5000 0.5000 0.5000 1 N N6 2 0.0959 0.4957 0.3016 1 N N7 2 0.2051 0.0041 0.5976 1 N N8 2 0.2930 0.4949 0.9035 1 N N9 2 0.4062 0.0073 0.1967 1 ]
0.0
Ricci_MP
Zr10HN8
14.1326
14.2875
14.3088
14.3161
mp-980384
1
222323907805295.9
483921298961213.25
952372175698474.0
1901264048722144.8
data_[Yb4Dy4Pd8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Dy 1.2200 1.7500 1.1310 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.9579] _cell_length_b [6.9579] _cell_length_c [6.9579] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [YbDyPd2] _chemical_formula_sum '[Yb4 Dy4 Pd8]' _cell_volume [336.8505] _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 [ Yb Yb0 4 0.0000 0.0000 0.0000 1 Dy Dy1 4 0.0000 0.0000 0.5000 1 Pd Pd2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
YbDyPd2
14.347
14.6848
14.9788
15.279
mp-766736
0
868747297359385.4
1468446775357734.8
1799560070191842.2
1982469710605220.0
data_[Li1Ni7O7F1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ni 1.9100 1.3500 0.7400 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pm] _cell_length_a [5.1927] _cell_length_b [2.9810] _cell_length_c [9.8975] _cell_angle_alpha [90.0000] _cell_angle_beta [99.4978] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [6] _chemical_formula_structural [LiNi7O7F] _chemical_formula_sum '[Li1 Ni7 O7 F1]' _cell_volume [151.1067] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 1 0.2520 0.5000 0.7312 1 Ni Ni1 1 0.0001 0.0000 0.5064 1 Ni Ni2 1 0.2529 0.0000 0.2547 1 Ni Ni3 1 0.4955 0.5000 0.5033 1 Ni Ni4 1 0.5130 0.0000 0.0014 1 Ni Ni5 1 0.7280 0.0000 0.7436 1 Ni Ni6 1 0.7503 0.5000 0.2559 1 Ni Ni7 1 0.9977 0.5000 0.0072 1 O O8 1 0.1212 0.5000 0.3737 1 O O9 1 0.3705 0.5000 0.1186 1 O O10 1 0.3730 0.0000 0.6213 1 O O11 1 0.6239 0.0000 0.3723 1 O O12 1 0.6451 0.5000 0.8814 1 O O13 1 0.8662 0.5000 0.6274 1 O O14 1 0.8789 0.0000 0.1255 1 F F15 1 0.1316 0.0000 0.8760 1 ]
2.21979584976336
Ricci_MP
LiNi7O7F
14.9389
15.1669
15.2552
15.2972
mp-13923
0
1231719925008993.2
1437768130343566.2
1386092318001884.0
1217225353038696.8
data_[Sn4P4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pc] _cell_length_a [6.6558] _cell_length_b [7.6847] _cell_length_c [11.8457] _cell_angle_alpha [90.0000] _cell_angle_beta [123.8209] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [7] _chemical_formula_structural [SnPS3] _chemical_formula_sum '[Sn4 P4 S12]' _cell_volume [503.3544] _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 [ Sn Sn0 2 0.1952 0.3997 0.9563 1 Sn Sn1 2 0.7452 0.1296 0.4489 1 P P2 2 0.1274 0.1349 0.3185 1 P P3 2 0.8739 0.3503 0.1871 1 S S4 2 0.0945 0.4534 0.7031 1 S S5 2 0.2995 0.0467 0.2316 1 S S6 2 0.3528 0.2483 0.5033 1 S S7 2 0.6431 0.2599 0.9968 1 S S8 2 0.7217 0.4267 0.2899 1 S S9 2 0.9016 0.0516 0.8112 1 ]
2.1442026254002804
Ricci_MP
SnPS3
15.0905
15.1577
15.1418
15.0854
mp-697120
1
1005530658343230.4
1245397910784152.0
1341849657088977.2
1360311248219339.8
data_[B2H6N2F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ B 2.0400 0.8500 0.4100 H 2.2000 0.2500 0.0000 N 3.0400 0.6500 0.6300 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.3085] _cell_length_b [5.3539] _cell_length_c [6.5252] _cell_angle_alpha [107.0149] _cell_angle_beta [108.5669] _cell_angle_gamma [94.8889] _symmetry_Int_Tables_number [2] _chemical_formula_structural [BH3NF4] _chemical_formula_sum '[B2 H6 N2 F8]' _cell_volume [164.8187] _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 2 0.3483 0.2727 0.6848 1 H H1 2 0.0865 0.8312 0.1348 1 H H2 2 0.1230 0.2739 0.1483 1 H H3 2 0.2053 0.8760 0.9325 1 N N4 2 0.0375 0.8714 0.9815 1 F F5 2 0.1730 0.4325 0.7558 1 F F6 2 0.2377 0.1422 0.4454 1 F F7 2 0.3823 0.0804 0.8002 1 F F8 2 0.3913 0.5710 0.2529 1 ]
7.54430175241728
Ricci_MP
BH3NF4
15.0024
15.0953
15.1277
15.1336
mp-696650
0
232959376685209.72
228275285004452.0
191254646425444.62
64316420634039.03
data_[K4H8Au4Cl16O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 H 2.2000 0.2500 0.0000 Au 2.5400 1.3500 1.0700 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [12.3069] _cell_length_b [9.4140] _cell_length_c [7.3997] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [KH2Au(Cl2O)2] _chemical_formula_sum '[K4 H8 Au4 Cl16 O8]' _cell_volume [857.3162] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.3859 0.7500 1 H H1 8 0.2186 0.4598 0.0405 1 Au Au2 4 0.0000 0.0825 0.2500 1 Cl Cl3 8 0.1242 0.0897 0.8335 1 Cl Cl4 8 0.1267 0.2559 0.3272 1 O O5 8 0.1387 0.4620 0.0428 1 ]
0.5064991156399179
Ricci_MP
KH2Au(Cl2O)2
14.3673
14.3585
14.2816
13.8083
mp-770475
1
1249071356908838.8
1563045780187563.8
1625538616541287.2
1559230235604330.2
data_[Na6Bi2B2As2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Bi 2.0200 1.6000 1.0350 B 2.0400 0.8500 0.4100 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.4033] _cell_length_b [7.3337] _cell_length_c [9.4821] _cell_angle_alpha [90.0000] _cell_angle_beta [91.0441] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Na3BiBAsO7] _chemical_formula_sum '[Na6 Bi2 B2 As2 O14]' _cell_volume [375.6761] _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 4 0.2453 0.5100 0.2356 1 Na Na1 2 0.2420 0.2500 0.9338 1 Bi Bi2 2 0.2318 0.7500 0.6619 1 B B3 2 0.2703 0.7500 0.9467 1 As As4 2 0.2967 0.2500 0.5972 1 O O5 4 0.1844 0.0671 0.6931 1 O O6 2 0.0401 0.7500 0.8710 1 O O7 2 0.2075 0.2500 0.4201 1 O O8 2 0.2875 0.7500 0.0883 1 O O9 2 0.3870 0.7500 0.3995 1 O O10 2 0.4807 0.7500 0.8595 1 ]
3.2441003667134103
Ricci_MP
Na3BiBAsO7
15.0966
15.194
15.211
15.1929
mp-6080
1
38326466059571.234
52495618642419.52
61623406127776.22
159403083625930.6
data_[Ba4Nd8Co4S20] 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 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [7.8776] _cell_length_b [7.8776] _cell_length_c [13.5086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [BaNd2CoS5] _chemical_formula_sum '[Ba4 Nd8 Co4 S20]' _cell_volume [838.3022] _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 0.0000 0.2500 1 Nd Nd1 8 0.1630 0.3370 0.0000 1 Co Co2 4 0.0000 0.5000 0.2500 1 S S3 16 0.1454 0.3546 0.3646 1 S S4 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
BaNd2CoS5
13.5835
13.7201
13.7897
14.2025
mp-37381
1
1116592562197243.0
1629828248834296.8
1956796680831120.8
2203585869375858.0
data_[Sm4O4F4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [5.5688] _cell_length_b [5.5688] _cell_length_c [5.5688] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [SmOF] _chemical_formula_sum '[Sm4 O4 F4]' _cell_volume [172.6981] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.0000 1 O O1 4 0.2500 0.2500 0.7500 1 F F2 4 0.2500 0.2500 0.2500 1 ]
5.44370536965265
Ricci_MP
SmOF
15.0479
15.2121
15.2915
15.3431
mp-555742
1
329504302450453.2
655212527557496.5
876796203254449.0
1017358883430926.0
data_[Ba8B20Cl4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 B 2.0400 0.8500 0.4100 Cl 3.1600 1.0000 0.7800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnn2] _cell_length_a [11.7244] _cell_length_b [11.7866] _cell_length_c [6.7623] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [34] _chemical_formula_structural [Ba2B5ClO9] _chemical_formula_sum '[Ba8 B20 Cl4 O36]' _cell_volume [934.4835] _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 0.0427 0.2449 0.1485 1 Ba Ba1 4 0.2317 0.4800 0.4932 1 B B2 4 0.0109 0.7483 0.6300 1 B B3 4 0.1867 0.7278 0.8431 1 B B4 4 0.2011 0.8185 0.4979 1 B B5 4 0.2144 0.2136 0.6775 1 B B6 4 0.2259 0.0431 0.4637 1 Cl Cl7 2 0.0000 0.0000 0.0067 1 Cl Cl8 2 0.0000 0.5000 0.2693 1 O O9 4 0.0624 0.7092 0.8002 1 O O10 4 0.0755 0.7954 0.4803 1 O O11 4 0.1046 0.2674 0.5979 1 O O12 4 0.1937 0.7607 0.0529 1 O O13 4 0.2068 0.0862 0.6489 1 O O14 4 0.2253 0.9312 0.4093 1 O O15 4 0.2315 0.2312 0.8894 1 O O16 4 0.2338 0.8155 0.7101 1 O O17 4 0.2497 0.1189 0.3090 1 ]
5.24220507216935
Ricci_MP
Ba2B5ClO9
14.5179
14.8164
14.9429
15.0075
mp-28483
1
1073507104874539.6
1122495636895769.0
1026294397443707.0
865636068121678.1
data_[W3Br18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ W 2.3600 1.3500 0.7667 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [6.9733] _cell_length_b [6.9733] _cell_length_c [18.7880] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [WBr6] _chemical_formula_sum '[W3 Br18]' _cell_volume [791.2148] _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 [ W W0 3 0.0000 0.0000 0.0000 1 Br Br1 18 0.0045 0.7119 0.0761 1 ]
1.0698019507639702
Ricci_MP
WBr6
15.0308
15.0502
15.0113
14.9373
mp-3838
1
552913691099636.0
943136682527764.4
1207953795732337.0
1323003584217471.8
data_[Li10Re2N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Re 1.9000 1.3500 0.7125 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [6.6706] _cell_length_b [6.7561] _cell_length_c [4.9241] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [Li5ReN4] _chemical_formula_sum '[Li10 Re2 N8]' _cell_volume [221.9152] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.2377 0.3013 0.2447 1 Li Li1 2 0.0000 0.0000 0.3035 1 Re Re2 2 0.0000 0.5000 0.7218 1 N N3 4 0.0000 0.2713 0.5183 1 N N4 4 0.2298 0.5000 0.9268 1 ]
2.84730396726689
Ricci_MP
Li5ReN4
14.7427
14.9746
15.0821
15.1216
mp-973635
0
11005045925240.977
524441092133.4051
3819356552930.406
42246429211649.01
data_[Lu8Zn4In4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Zn 1.6500 1.3500 0.8800 In 1.7800 1.5500 0.9400 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [7.2099] _cell_length_b [7.2099] _cell_length_c [7.2099] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [Lu2ZnIn] _chemical_formula_sum '[Lu8 Zn4 In4]' _cell_volume [374.7851] _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 8 0.2500 0.2500 0.2500 1 Zn Zn1 4 0.0000 0.0000 0.0000 1 In In2 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
Lu2ZnIn
13.0416
11.7197
12.582
13.6258
mp-18865
0
489287345861112.8
265757020380200.9
233158727312398.0
264690150793378.28
data_[K24Fe16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Fe 1.8300 1.4000 0.8525 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fddd] _cell_length_a [6.0758] _cell_length_b [11.5731] _cell_length_c [17.1642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [70] _chemical_formula_structural [K3(FeO2)2] _chemical_formula_sum '[K24 Fe16 O32]' _cell_volume [1206.9243] _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 0.3912 1 K K1 8 0.0000 0.0000 0.0000 1 Fe Fe2 16 0.0000 0.0000 0.1919 1 O O3 16 0.0000 0.1820 0.5000 1 O O4 16 0.1250 0.1250 0.1250 1 ]
0.00059865044492
Ricci_MP
K3(FeO2)2
14.6896
14.4245
14.3677
14.4227
mp-779191
1
195160485907768.0
170437551448756.12
149858355428369.88
125148487829300.56
data_[Li4Co4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Co 1.8800 1.3500 0.7683 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [10.7550] _cell_length_b [6.3455] _cell_length_c [5.0761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [LiCoSiO4] _chemical_formula_sum '[Li4 Co4 Si4 O16]' _cell_volume [346.4214] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.1678 0.9926 0.2596 1 Co Co1 4 0.0867 0.7355 0.7594 1 Si Si2 4 0.1678 0.4907 0.2631 1 O O3 4 0.0836 0.2772 0.2022 1 O O4 4 0.1123 0.7065 0.1258 1 O O5 4 0.1714 0.5214 0.5846 1 O O6 4 0.1892 0.9566 0.6517 1 ]
1.49960575883267
Ricci_MP
LiCoSiO4
14.2904
14.2316
14.1757
14.0974
mp-24289
0
83908016931408.11
214484429731016.6
418086218440077.5
822833379695897.6
data_[H4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ H 2.2000 0.2500 0.0000 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [4.1402] _cell_length_b [4.1402] _cell_length_c [4.1402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [HPd] _chemical_formula_sum '[H4 Pd4]' _cell_volume [70.9702] _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 [ Pd Pd0 4 0.0000 0.0000 0.0000 1 H H1 4 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
HPd
13.9238
14.3314
14.6213
14.9153
mp-774433
1
409968880799181.25
912510408458959.6
1396095873154163.2
2253475576983548.5
data_[Li4Mn4P4O20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Mn 1.5500 1.4000 0.6483 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.1059] _cell_length_b [6.2884] _cell_length_c [7.4263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [LiMnPO5] _chemical_formula_sum '[Li4 Mn4 P4 O20]' _cell_volume [331.8448] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.0000 0.0000 0.0000 1 Mn Mn1 4 0.1408 0.2500 0.2697 1 P P2 4 0.1238 0.7500 0.3803 1 O O3 8 0.1300 0.5582 0.2500 1 O O4 4 0.0616 0.2500 0.5121 1 O O5 4 0.1078 0.7500 0.8389 1 O O6 4 0.2010 0.2500 0.0053 1 ]
0.1385059438474
Ricci_MP
LiMnPO5
14.6128
14.9602
15.1449
15.3529
mp-771762
0
592519565924758.1
597522971939829.0
569617532891651.5
533107117536835.8
data_[Ho12Sb20O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Sb 2.0500 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I-43m] _cell_length_a [10.8860] _cell_length_b [10.8860] _cell_length_c [10.8860] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [217] _chemical_formula_structural [Ho3Sb5O12] _chemical_formula_sum '[Ho12 Sb20 O48]' _cell_volume [1290.0617] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 12 0.0000 0.2500 0.5000 1 Sb Sb1 12 0.0000 0.0000 0.2840 1 Sb Sb2 8 0.2422 0.2422 0.2422 1 O O3 24 0.1010 0.1010 0.3981 1 O O4 24 0.1390 0.1390 0.6591 1 ]
3.12979894880948
Ricci_MP
Ho3Sb5O12
14.7727
14.7764
14.7556
14.7268
mp-556574
1
6101699692737.391
18390132276464.945
40479044965098.65
89826479177810.0
data_[Ba4Ca6Tl4Cu8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 Tl 1.6200 1.9000 1.3325 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9153] _cell_length_b [3.9153] _cell_length_c [43.8125] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ba2Ca3Tl2(CuO3)4] _chemical_formula_sum '[Ba4 Ca6 Tl4 Cu8 O24]' _cell_volume [671.6280] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.1547 1 Ca Ca1 4 0.0000 0.0000 0.0741 1 Ca Ca2 2 0.0000 0.0000 0.0000 1 Tl Tl3 4 0.0000 0.0000 0.2762 1 Cu Cu4 4 0.0000 0.0000 0.3912 1 Cu Cu5 4 0.0000 0.0000 0.4628 1 O O6 8 0.0000 0.5000 0.0368 1 O O7 8 0.0000 0.5000 0.1096 1 O O8 4 0.0000 0.0000 0.3241 1 O O9 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Ba2Ca3Tl2(CuO3)4
12.7855
13.2646
13.6072
13.9534
mp-572551
1
19521290291365.293
18078397595209.133
14918082414144.61
11370997391820.168
data_[Cs4U2Br8O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 U 1.3800 1.7500 0.9913 Br 2.9600 1.1500 0.8825 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [6.6877] _cell_length_b [10.0254] _cell_length_c [10.1606] _cell_angle_alpha [90.0000] _cell_angle_beta [105.1183] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Cs2U(Br2O)2] _chemical_formula_sum '[Cs4 U2 Br8 O4]' _cell_volume [657.6543] _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 [ Cs Cs0 4 0.3201 0.1178 0.6649 1 U U1 2 0.0000 0.0000 0.0000 1 Br Br2 4 0.1640 0.0579 0.2814 1 Br Br3 4 0.2537 0.7300 0.5254 1 O O4 4 0.2007 0.1016 0.9603 1 ]
1.93960023015694
Ricci_MP
Cs2U(Br2O)2
13.2905
13.2572
13.1737
13.0558
mp-32359
0
203107254454604.53
135125580223218.5
100220544089498.08
86427025724716.17
data_[Ni10P12O44] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [12.6205] _cell_length_b [6.4857] _cell_length_c [10.2613] _cell_angle_alpha [90.0000] _cell_angle_beta [105.0754] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ni5(P3O11)2] _chemical_formula_sum '[Ni10 P12 O44]' _cell_volume [811.0147] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.1347 0.7400 0.2870 1 Ni Ni1 4 0.3372 0.5118 0.3037 1 Ni Ni2 2 0.0000 0.0000 0.0000 1 P P3 4 0.0820 0.2333 0.2743 1 P P4 4 0.2508 0.6036 0.5736 1 P P5 4 0.4167 0.2113 0.0866 1 O O6 4 0.0070 0.7231 0.6414 1 O O7 4 0.0117 0.7068 0.3657 1 O O8 4 0.1493 0.0424 0.3236 1 O O9 4 0.1539 0.0795 0.7671 1 O O10 4 0.1578 0.0523 0.0523 1 O O11 4 0.2395 0.7277 0.1755 1 O O12 4 0.2623 0.6973 0.4378 1 O O13 4 0.3650 0.0036 0.1382 1 O O14 4 0.3707 0.1047 0.6444 1 O O15 4 0.3815 0.2095 0.9317 1 O O16 4 0.4594 0.6922 0.3585 1 ]
0.0
Ricci_MP
Ni5(P3O11)2
14.3077
14.1307
14.001
13.9366
mp-770014
0
329866860496935.44
321824520897275.1
286620627424517.25
229067236848082.25
data_[Li6V2B2P2O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 V 1.6300 1.3500 0.7775 B 2.0400 0.8500 0.4100 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.0581] _cell_length_b [6.4127] _cell_length_c [8.4854] _cell_angle_alpha [90.0000] _cell_angle_beta [95.5823] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Li3VBPO7] _chemical_formula_sum '[Li6 V2 B2 P2 O14]' _cell_volume [273.9268] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 4 0.2553 0.0040 0.7669 1 Li Li1 2 0.2441 0.2500 0.0924 1 V V2 2 0.2101 0.7500 0.3234 1 B B3 2 0.2857 0.7500 0.0422 1 P P4 2 0.2677 0.2500 0.4177 1 O O5 4 0.1722 0.0624 0.3096 1 O O6 2 0.0282 0.7500 0.0879 1 O O7 2 0.1398 0.2500 0.5755 1 O O8 2 0.3578 0.7500 0.8928 1 O O9 2 0.4270 0.7500 0.5471 1 O O10 2 0.4824 0.7500 0.1747 1 ]
2.1833053840071
Ricci_MP
Li3VBPO7
14.5183
14.5076
14.4573
14.36
mp-569807
0
443769233546261.8
796977492825929.4
641451859765864.9
256606940535986.4
data_[Rb2Ti2Br6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Ti 1.5400 1.4000 0.8517 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [7.8437] _cell_length_b [7.8437] _cell_length_c [5.9082] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [RbTiBr3] _chemical_formula_sum '[Rb2 Ti2 Br6]' _cell_volume [314.7974] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Rb Rb0 2 0.3333 0.6667 0.7500 1 Ti Ti1 2 0.0000 0.0000 0.0000 1 Br Br2 6 0.1643 0.3287 0.2500 1 ]
0.0
Ricci_MP
RbTiBr3
14.6472
14.9014
14.8072
14.4093
mp-541849
1
51530321800454.81
49994428882821.79
103424264238750.38
201460946921136.8
data_[Al6B4Ru8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [8.5629] _cell_length_b [8.5629] _cell_length_c [2.9356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [Al3(BRu2)2] _chemical_formula_sum '[Al6 B4 Ru8]' _cell_volume [215.2436] _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 [ Al Al0 4 0.0000 0.3472 0.5000 1 Al Al1 1 0.0000 0.0000 0.5000 1 Al Al2 1 0.5000 0.5000 0.5000 1 B B3 4 0.3067 0.3067 0.5000 1 Ru Ru4 4 0.1761 0.1761 0.0000 1 Ru Ru5 4 0.2437 0.5000 0.0000 1 ]
0.0
Ricci_MP
Al3(BRu2)2
13.7121
13.6989
14.0146
14.3042
mp-560303
1
670846143776251.6
1001280594273392.4
1182613556407204.2
1297391638520939.8
data_[Ba4Ca8C8O24F8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [12.6472] _cell_length_b [5.9387] _cell_length_c [9.5598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaCa2C2(O3F)2] _chemical_formula_sum '[Ba4 Ca8 C8 O24 F8]' _cell_volume [718.0136] _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 0.0012 0.2500 1 Ca Ca1 8 0.1464 0.5000 0.0000 1 C C2 8 0.2467 0.3446 0.7500 1 O O3 16 0.2027 0.1602 0.1322 1 O O4 8 0.1437 0.3660 0.7500 1 F F5 8 0.0000 0.2649 0.0061 1 ]
4.75550226044939
Ricci_MP
BaCa2C2(O3F)2
14.8266
15.0006
15.0728
15.1131
mp-645282
1
442006461884630.3
357100930699380.75
291392854149155.3
222921221867874.03
data_[Al18Bi30Br72] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 Bi 2.0200 1.6000 1.0350 Br 2.9600 1.1500 0.8825 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [12.5845] _cell_length_b [12.5845] _cell_length_c [31.8692] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Al3Bi5Br12] _chemical_formula_sum '[Al18 Bi30 Br72]' _cell_volume [4370.9313] _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 [ Al Al0 18 0.0000 0.4859 0.2500 1 Bi Bi1 18 0.0000 0.1488 0.7500 1 Bi Bi2 12 0.0000 0.0000 0.1729 1 Br Br3 36 0.0105 0.4127 0.6909 1 Br Br4 36 0.0442 0.8355 0.4063 1 ]
1.59529459017636
Ricci_MP
Al3Bi5Br12
14.6454
14.5528
14.4645
14.3482
mp-14345
0
322005296439086.94
307824233745296.56
313294327357467.3
323225387506676.3
data_[Ba2Zn2P4O14] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Zn 1.6500 1.3500 0.8800 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.3806] _cell_length_b [7.5943] _cell_length_c [7.6851] _cell_angle_alpha [102.7312] _cell_angle_beta [93.1184] _cell_angle_gamma [94.0023] _symmetry_Int_Tables_number [2] _chemical_formula_structural [BaZnP2O7] _chemical_formula_sum '[Ba2 Zn2 P4 O14]' _cell_volume [304.7765] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 2 0.1998 0.2797 0.4345 1 Zn Zn1 2 0.2022 0.1104 0.8939 1 P P2 2 0.2953 0.6944 0.8961 1 P P3 2 0.2983 0.7676 0.2818 1 O O4 2 0.0722 0.8846 0.2960 1 O O5 2 0.1152 0.8489 0.9026 1 O O6 2 0.2113 0.5336 0.7477 1 O O7 2 0.2685 0.6324 0.0842 1 O O8 2 0.2955 0.6499 0.4184 1 O O9 2 0.4300 0.2316 0.1059 1 O O10 2 0.4528 0.1154 0.7032 1 ]
4.339304144310691
Ricci_MP
BaZnP2O7
14.5079
14.4883
14.496
14.5095