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ricci_pf

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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-4533
0
891120612616891.4
895627482044351.6
813850091990372.9
694999185380556.0
data_[Na8Si4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.6295] _cell_length_b [6.1576] _cell_length_c [4.8763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Na2SiO3] _chemical_formula_sum '[Na8 Si4 O12]' _cell_volume [319.1612] _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 8 0.1651 0.3389 0.4969 1 Si Si1 4 0.0000 0.1578 0.9615 1 O O2 8 0.1297 0.2881 0.0163 1 O O3 4 0.0000 0.0840 0.6254 1 ]
3.86099604451154
Ricci_MP
Na2SiO3
14.9499
14.9521
14.9105
14.842
mp-4533
1
242036337533292.75
595466090495625.6
1002425298560885.2
1618955124064181.2
data_[Na8Si4O12] 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 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [10.6295] _cell_length_b [6.1576] _cell_length_c [4.8763] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Na2SiO3] _chemical_formula_sum '[Na8 Si4 O12]' _cell_volume [319.1612] _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 8 0.1651 0.3389 0.4969 1 Si Si1 4 0.0000 0.1578 0.9615 1 O O2 8 0.1297 0.2881 0.0163 1 O O3 4 0.0000 0.0840 0.6254 1 ]
3.86099604451154
Ricci_MP
Na2SiO3
14.3839
14.7749
15.0011
15.2092
mp-4534
0
555226823324495.2
513311304484349.0
465713762801206.56
407988238948579.1
data_[Na4C4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [3.5514] _cell_length_b [5.2973] _cell_length_c [10.6002] _cell_angle_alpha [90.0000] _cell_angle_beta [93.7397] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NaCO2] _chemical_formula_sum '[Na4 C4 O8]' _cell_volume [198.9963] _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 0.2979 0.5568 0.8559 1 C C1 4 0.1133 0.5439 0.5630 1 O O2 4 0.1617 0.1175 0.1511 1 O O3 4 0.2303 0.7299 0.0671 1 ]
3.38879690038896
Ricci_MP
NaCO2
14.7445
14.7104
14.6681
14.6106
mp-4534
1
546753871072847.5
558482471777252.8
476237633916703.8
364700300860809.75
data_[Na4C4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [3.5514] _cell_length_b [5.2973] _cell_length_c [10.6002] _cell_angle_alpha [90.0000] _cell_angle_beta [93.7397] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [NaCO2] _chemical_formula_sum '[Na4 C4 O8]' _cell_volume [198.9963] _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 0.2979 0.5568 0.8559 1 C C1 4 0.1133 0.5439 0.5630 1 O O2 4 0.1617 0.1175 0.1511 1 O O3 4 0.2303 0.7299 0.0671 1 ]
3.38879690038896
Ricci_MP
NaCO2
14.7378
14.747
14.6778
14.5619
mp-4535
0
1055224877847297.6
1193887902961124.0
1138467807113455.8
1023442979022814.4
data_[Pr4Ga4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6095] _cell_length_b [7.8372] _cell_length_c [5.5086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PrGaO3] _chemical_formula_sum '[Pr4 Ga4 O12]' _cell_volume [242.1774] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0463 0.2500 0.9884 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2106 0.5444 0.2120 1 O O3 4 0.0195 0.7500 0.5824 1 ]
3.39490585606553
Ricci_MP
PrGaO3
15.0233
15.077
15.0563
15.0101
mp-4535
1
234804951830655.9
584089279895643.1
993521788938398.0
1629201646298400.8
data_[Pr4Ga4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.6095] _cell_length_b [7.8372] _cell_length_c [5.5086] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [PrGaO3] _chemical_formula_sum '[Pr4 Ga4 O12]' _cell_volume [242.1774] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0463 0.2500 0.9884 1 Ga Ga1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2106 0.5444 0.2120 1 O O3 4 0.0195 0.7500 0.5824 1 ]
3.39490585606553
Ricci_MP
PrGaO3
14.3707
14.7665
14.9972
15.212
mp-4537
0
926751117458375.6
2001473760895211.2
3003424384035468.5
3979370596082197.0
data_[Ce2Si4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0322] _cell_length_b [4.0322] _cell_length_c [9.5526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(SiNi)2] _chemical_formula_sum '[Ce2 Si4 Ni4]' _cell_volume [155.3144] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3726 1 Ni Ni2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Ce(SiNi)2
14.967
15.3013
15.4776
15.5998
mp-4537
1
949704049423374.4
2030681284131372.8
3042397406530676.5
4024425199256045.5
data_[Ce2Si4Ni4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Si 1.9000 1.1000 0.5400 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.0322] _cell_length_b [4.0322] _cell_length_c [9.5526] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(SiNi)2] _chemical_formula_sum '[Ce2 Si4 Ni4]' _cell_volume [155.3144] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3726 1 Ni Ni2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Ce(SiNi)2
14.9776
15.3076
15.4832
15.6047
mp-4538
0
108258767442103.3
26173619903333.53
100964634343201.6
793126798467685.9
data_[Ta2Sn2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3409] _cell_length_b [3.3409] _cell_length_c [17.6477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TaSnS2] _chemical_formula_sum '[Ta2 Sn2 S4]' _cell_volume [170.5867] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.3333 0.6667 0.2500 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 S S2 4 0.0000 0.0000 0.1616 1 ]
0.0
Ricci_MP
TaSnS2
14.0345
13.4179
14.0042
14.8993
mp-4538
1
30820708233481.95
720120868158.2207
128237783617907.0
861050391484288.4
data_[Ta2Sn2S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3409] _cell_length_b [3.3409] _cell_length_c [17.6477] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [TaSnS2] _chemical_formula_sum '[Ta2 Sn2 S4]' _cell_volume [170.5867] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ta Ta0 2 0.3333 0.6667 0.2500 1 Sn Sn1 2 0.0000 0.0000 0.0000 1 S S2 4 0.0000 0.0000 0.1616 1 ]
0.0
Ricci_MP
TaSnS2
13.4888
11.8574
14.108
14.935
mp-4541
0
1460815198932697.0
1724356539521057.8
1574473810863716.8
1041984239467724.4
data_[Na2Cu2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.6018] _cell_length_b [2.7765] _cell_length_c [6.1225] _cell_angle_alpha [90.0000] _cell_angle_beta [120.4985] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NaCuO2] _chemical_formula_sum '[Na2 Cu2 O4]' _cell_volume [96.6968] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.5000 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0776 0.5000 0.2299 1 ]
0.49440363335234
Ricci_MP
NaCuO2
15.1646
15.2366
15.1971
15.0179
mp-4541
1
1178087798701322.2
2075685548962235.2
2688467094778970.0
2796422205191164.5
data_[Na2Cu2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [6.6018] _cell_length_b [2.7765] _cell_length_c [6.1225] _cell_angle_alpha [90.0000] _cell_angle_beta [120.4985] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [NaCuO2] _chemical_formula_sum '[Na2 Cu2 O4]' _cell_volume [96.6968] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 2 0.0000 0.0000 0.5000 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0776 0.5000 0.2299 1 ]
0.49440363335234
Ricci_MP
NaCuO2
15.0712
15.3172
15.4295
15.4466
mp-4544
0
134371129364883.88
398848117739830.7
597243018346349.1
744485620460878.5
data_[Ba8Co4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1638] _cell_length_b [4.2127] _cell_length_c [12.4308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ba2CoS3] _chemical_formula_sum '[Ba8 Co4 S12]' _cell_volume [636.9875] _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 0.0112 0.2500 0.8259 1 Ba Ba1 4 0.1729 0.2500 0.4779 1 Co Co2 4 0.2448 0.7500 0.6975 1 S S3 4 0.0647 0.7500 0.6404 1 S S4 4 0.1394 0.2500 0.0539 1 S S5 4 0.2284 0.7500 0.2800 1 ]
0.0
Ricci_MP
Ba2CoS3
14.1283
14.6008
14.7762
14.8719
mp-4544
1
206265781916132.8
442032678327383.6
629782552229423.1
775599800643482.0
data_[Ba8Co4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Co 1.8800 1.3500 0.7683 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [12.1638] _cell_length_b [4.2127] _cell_length_c [12.4308] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Ba2CoS3] _chemical_formula_sum '[Ba8 Co4 S12]' _cell_volume [636.9875] _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 0.0112 0.2500 0.8259 1 Ba Ba1 4 0.1729 0.2500 0.4779 1 Co Co2 4 0.2448 0.7500 0.6975 1 S S3 4 0.0647 0.7500 0.6404 1 S S4 4 0.1394 0.2500 0.0539 1 S S5 4 0.2284 0.7500 0.2800 1 ]
0.0
Ricci_MP
Ba2CoS3
14.3144
14.6455
14.7992
14.8896
mp-4547
0
3524635812629628.0
4984029049503739.0
5744019441475643.0
6301589019891175.0
data_[La4Te2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1351] _cell_length_b [4.1351] _cell_length_c [13.1985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La2TeO2] _chemical_formula_sum '[La4 Te2 O4]' _cell_volume [225.6875] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.3408 1 Te Te1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.5000 0.2500 1 ]
2.02990120749635
Ricci_MP
La2TeO2
15.5471
15.6976
15.7592
15.7995
mp-4547
1
1391769259748046.2
1815675988389164.0
1946594674398025.5
1930687935724132.8
data_[La4Te2O4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1351] _cell_length_b [4.1351] _cell_length_c [13.1985] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [La2TeO2] _chemical_formula_sum '[La4 Te2 O4]' _cell_volume [225.6875] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.0000 0.0000 0.3408 1 Te Te1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.5000 0.2500 1 ]
2.02990120749635
Ricci_MP
La2TeO2
15.1436
15.259
15.2893
15.2857
mp-4549
0
929054097602490.0
1487702024365431.0
1757684796178504.0
1896117709499784.0
data_[Sr4Si4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.9888] _cell_length_b [7.3781] _cell_length_c [5.5467] _cell_angle_alpha [90.0000] _cell_angle_beta [112.6878] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SrSiN2] _chemical_formula_sum '[Sr4 Si4 N8]' _cell_volume [226.1219] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.3370 0.0749 0.6758 1 Si Si1 4 0.1048 0.6413 0.5707 1 N N2 4 0.2095 0.7169 0.8904 1 N N3 4 0.2097 0.0866 0.0793 1 ]
2.97110215813796
Ricci_MP
SrSiN2
14.968
15.1725
15.2449
15.2779
mp-4549
1
198509851359719.0
493844112624522.2
894241945018878.4
1574922670367054.8
data_[Sr4Si4N8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [5.9888] _cell_length_b [7.3781] _cell_length_c [5.5467] _cell_angle_alpha [90.0000] _cell_angle_beta [112.6878] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SrSiN2] _chemical_formula_sum '[Sr4 Si4 N8]' _cell_volume [226.1219] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.3370 0.0749 0.6758 1 Si Si1 4 0.1048 0.6413 0.5707 1 N N2 4 0.2095 0.7169 0.8904 1 N N3 4 0.2097 0.0866 0.0793 1 ]
2.97110215813796
Ricci_MP
SrSiN2
14.2978
14.6936
14.9515
15.1973
mp-4551
0
1540284651206475.0
2096672354242239.2
2454733127218396.5
2877220719981570.0
data_[Sr1Hf1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1412] _cell_length_b [4.1412] _cell_length_c [4.1412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrHfO3] _chemical_formula_sum '[Sr1 Hf1 O3]' _cell_volume [71.0200] _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 [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Hf Hf1 1 0.0000 0.0000 0.0000 1 O O2 3 0.0000 0.0000 0.5000 1 ]
3.74130677260333
Ricci_MP
SrHfO3
15.1876
15.3215
15.39
15.459
mp-4551
1
1227279239217081.8
2335667620504262.0
3301271048698212.0
4507122562380763.0
data_[Sr1Hf1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Hf 1.3000 1.5500 0.8500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1412] _cell_length_b [4.1412] _cell_length_c [4.1412] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrHfO3] _chemical_formula_sum '[Sr1 Hf1 O3]' _cell_volume [71.0200] _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 [ Sr Sr0 1 0.5000 0.5000 0.5000 1 Hf Hf1 1 0.0000 0.0000 0.0000 1 O O2 3 0.0000 0.0000 0.5000 1 ]
3.74130677260333
Ricci_MP
SrHfO3
15.0889
15.3684
15.5187
15.6539
mp-4552
0
3808776195126.881
40394774086931.99
122016937481355.94
292049802449886.8
data_[Er4In4Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5952] _cell_length_b [6.5952] _cell_length_c [6.5952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErInCu2] _chemical_formula_sum '[Er4 In4 Cu8]' _cell_volume [286.8749] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.0000 0.5000 1 Cu Cu2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
ErInCu2
12.5808
13.6063
14.0864
14.4655
mp-4552
1
7807813491628.004
45579114105158.81
125495125492464.52
285955144779470.06
data_[Er4In4Cu8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 In 1.7800 1.5500 0.9400 Cu 1.9000 1.3500 0.8200 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [6.5952] _cell_length_b [6.5952] _cell_length_c [6.5952] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErInCu2] _chemical_formula_sum '[Er4 In4 Cu8]' _cell_volume [286.8749] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.0000 1 In In1 4 0.0000 0.0000 0.5000 1 Cu Cu2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
ErInCu2
12.8925
13.6588
14.0986
14.4563
mp-4555
0
857131419047896.0
871798330985854.6
839855903844629.4
782163769592591.4
data_[Ca1As2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [4.9190] _cell_length_b [4.9190] _cell_length_c [5.1547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Ca(AsO3)2] _chemical_formula_sum '[Ca1 As2 O6]' _cell_volume [108.0158] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 As As1 2 0.3333 0.6667 0.5000 1 O O2 6 0.0000 0.3772 0.2962 1 ]
3.29559791066846
Ricci_MP
Ca(AsO3)2
14.933
14.9404
14.9242
14.8933
mp-4555
1
236526462951678.6
575214656332819.1
951916030505106.0
1485474490691117.2
data_[Ca1As2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-31m] _cell_length_a [4.9190] _cell_length_b [4.9190] _cell_length_c [5.1547] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [162] _chemical_formula_structural [Ca(AsO3)2] _chemical_formula_sum '[Ca1 As2 O6]' _cell_volume [108.0158] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 As As1 2 0.3333 0.6667 0.5000 1 O O2 6 0.0000 0.3772 0.2962 1 ]
3.29559791066846
Ricci_MP
Ca(AsO3)2
14.3739
14.7598
14.9786
15.1719
mp-4556
0
286855834222144.06
255440968746241.2
228101898949200.75
195259256477853.38
data_[Li8S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [8.5857] _cell_length_b [5.0295] _cell_length_c [8.3813] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6671] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Li2SO4] _chemical_formula_sum '[Li8 S4 O16]' _cell_volume [344.8465] _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 0.1290 0.5724 0.4348 1 Li Li1 4 0.3787 0.5676 0.1950 1 S S2 4 0.2514 0.0611 0.3087 1 O O3 4 0.1062 0.0040 0.1621 1 O O4 4 0.2288 0.5669 0.9604 1 O O5 4 0.2735 0.1469 0.8365 1 O O6 4 0.3978 0.5535 0.7728 1 ]
6.02190645960186
Ricci_MP
Li2SO4
14.4577
14.4073
14.3581
14.2906
mp-4556
1
295719382510387.6
688411120922828.6
1111331880413028.0
1708702482074667.8
data_[Li8S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 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 [8.5857] _cell_length_b [5.0295] _cell_length_c [8.3813] _cell_angle_alpha [90.0000] _cell_angle_beta [107.6671] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Li2SO4] _chemical_formula_sum '[Li8 S4 O16]' _cell_volume [344.8465] _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 0.1290 0.5724 0.4348 1 Li Li1 4 0.3787 0.5676 0.1950 1 S S2 4 0.2514 0.0611 0.3087 1 O O3 4 0.1062 0.0040 0.1621 1 O O4 4 0.2288 0.5669 0.9604 1 O O5 4 0.2735 0.1469 0.8365 1 O O6 4 0.3978 0.5535 0.7728 1 ]
6.02190645960186
Ricci_MP
Li2SO4
14.4709
14.8378
15.0458
15.2327
mp-4558
0
917348952964186.6
1057584634910061.4
1065843224322661.6
1007217627414075.4
data_[Li16Ge4O16] 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 [Cmcm] _cell_length_a [7.8796] _cell_length_b [7.4325] _cell_length_c [6.1384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Li4GeO4] _chemical_formula_sum '[Li16 Ge4 O16]' _cell_volume [359.4944] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.1479 0.2733 0.7500 1 Li Li1 8 0.1619 0.0000 0.0000 1 Ge Ge2 4 0.0000 0.3387 0.2500 1 O O3 8 0.0000 0.2037 0.0075 1 O O4 8 0.1945 0.4613 0.2500 1 ]
4.09410236434823
Ricci_MP
Li4GeO4
14.9625
15.0243
15.0277
15.0031
mp-4558
1
281905546870023.8
661134596896984.1
1065472993118873.6
1634691399194095.2
data_[Li16Ge4O16] 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 [Cmcm] _cell_length_a [7.8796] _cell_length_b [7.4325] _cell_length_c [6.1384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Li4GeO4] _chemical_formula_sum '[Li16 Ge4 O16]' _cell_volume [359.4944] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 8 0.1479 0.2733 0.7500 1 Li Li1 8 0.1619 0.0000 0.0000 1 Ge Ge2 4 0.0000 0.3387 0.2500 1 O O3 8 0.0000 0.2037 0.0075 1 O O4 8 0.1945 0.4613 0.2500 1 ]
4.09410236434823
Ricci_MP
Li4GeO4
14.4501
14.8203
15.0275
15.2134
mp-4559
0
747131968632211.5
1123902283945865.2
1342167032764911.5
1451517028420842.8
data_[Ba3C3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.3935] _cell_length_b [5.3935] _cell_length_c [9.4598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [BaCO3] _chemical_formula_sum '[Ba3 C3 O9]' _cell_volume [238.3139] _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 3 0.0000 0.0000 0.9792 1 C C1 3 0.0000 0.0000 0.5312 1 O O2 9 0.1940 0.3881 0.2005 1 ]
4.41850287703522
Ricci_MP
BaCO3
14.8734
15.0507
15.1278
15.1618
mp-4559
1
708506241988725.6
1185585067935145.0
1511994267406103.8
1829255517713384.0
data_[Ba3C3O9] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R3m] _cell_length_a [5.3935] _cell_length_b [5.3935] _cell_length_c [9.4598] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [160] _chemical_formula_structural [BaCO3] _chemical_formula_sum '[Ba3 C3 O9]' _cell_volume [238.3139] _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 3 0.0000 0.0000 0.9792 1 C C1 3 0.0000 0.0000 0.5312 1 O O2 9 0.1940 0.3881 0.2005 1 ]
4.41850287703522
Ricci_MP
BaCO3
14.8503
15.0739
15.1796
15.2623
mp-4564
0
99335156360170.0
276422973876955.2
586869637610451.5
1222760170378338.2
data_[Ba8Nb28O46] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [12.6080] _cell_length_b [21.0668] _cell_length_c [4.2049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ba4Nb14O23] _chemical_formula_sum '[Ba8 Nb28 O46]' _cell_volume [1116.8666] _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 8 0.1696 0.3984 0.0000 1 Nb Nb1 8 0.1608 0.2009 0.5000 1 Nb Nb2 4 0.0000 0.0997 0.5000 1 Nb Nb3 4 0.0000 0.2037 0.0000 1 Nb Nb4 4 0.0000 0.2979 0.5000 1 Nb Nb5 4 0.1629 0.0000 0.5000 1 Nb Nb6 2 0.0000 0.0000 0.0000 1 Nb Nb7 2 0.0000 0.5000 0.5000 1 O O8 8 0.1660 0.3020 0.5000 1 O O9 8 0.1668 0.1969 0.0000 1 O O10 8 0.1696 0.0998 0.5000 1 O O11 4 0.0000 0.1004 0.0000 1 O O12 4 0.0000 0.3039 0.0000 1 O O13 4 0.0000 0.4040 0.5000 1 O O14 4 0.1620 0.5000 0.5000 1 O O15 4 0.1702 0.0000 0.0000 1 O O16 2 0.0000 0.5000 0.0000 1 ]
0.0
Ricci_MP
Ba4Nb14O23
13.9971
14.4416
14.7685
15.0873
mp-4564
1
121409958317866.4
289767445691028.56
599945736006488.9
1238075595299667.0
data_[Ba8Nb28O46] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmmm] _cell_length_a [12.6080] _cell_length_b [21.0668] _cell_length_c [4.2049] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [65] _chemical_formula_structural [Ba4Nb14O23] _chemical_formula_sum '[Ba8 Nb28 O46]' _cell_volume [1116.8666] _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 8 0.1696 0.3984 0.0000 1 Nb Nb1 8 0.1608 0.2009 0.5000 1 Nb Nb2 4 0.0000 0.0997 0.5000 1 Nb Nb3 4 0.0000 0.2037 0.0000 1 Nb Nb4 4 0.0000 0.2979 0.5000 1 Nb Nb5 4 0.1629 0.0000 0.5000 1 Nb Nb6 2 0.0000 0.0000 0.0000 1 Nb Nb7 2 0.0000 0.5000 0.5000 1 O O8 8 0.1660 0.3020 0.5000 1 O O9 8 0.1668 0.1969 0.0000 1 O O10 8 0.1696 0.0998 0.5000 1 O O11 4 0.0000 0.1004 0.0000 1 O O12 4 0.0000 0.3039 0.0000 1 O O13 4 0.0000 0.4040 0.5000 1 O O14 4 0.1620 0.5000 0.5000 1 O O15 4 0.1702 0.0000 0.0000 1 O O16 2 0.0000 0.5000 0.0000 1 ]
0.0
Ricci_MP
Ba4Nb14O23
14.0843
14.462
14.7781
15.0927
mp-4573
0
1509831480339097.0
2939989702505836.5
4458083511712620.0
6220313570452603.0
data_[Tl3Sb3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5024] _cell_length_b [4.5024] _cell_length_c [23.6962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TlSbTe2] _chemical_formula_sum '[Tl3 Sb3 Te6]' _cell_volume [415.9984] _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 [ Tl Tl0 3 0.0000 0.0000 0.0000 1 Sb Sb1 3 -0.0000 -0.0000 0.5000 1 Te Te2 6 0.0000 0.0000 0.2393 1 ]
0.15499604246656
Ricci_MP
TlSbTe2
15.1789
15.4683
15.6491
15.7938
mp-4573
1
660670510983382.5
1755525947191718.2
3352514311034757.0
6177361204042121.0
data_[Tl3Sb3Te6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [4.5024] _cell_length_b [4.5024] _cell_length_c [23.6962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [TlSbTe2] _chemical_formula_sum '[Tl3 Sb3 Te6]' _cell_volume [415.9984] _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 [ Tl Tl0 3 0.0000 0.0000 0.0000 1 Sb Sb1 3 -0.0000 -0.0000 0.5000 1 Te Te2 6 0.0000 0.0000 0.2393 1 ]
0.15499604246656
Ricci_MP
TlSbTe2
14.82
15.2444
15.5254
15.7908
mp-4574
0
403343819654950.2
1123068517067568.0
2070543636282392.0
3531269681367142.5
data_[Yb2Ta2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.0592] _cell_length_b [5.5831] _cell_length_c [5.5281] _cell_angle_alpha [90.0000] _cell_angle_beta [95.6567] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [YbTaO4] _chemical_formula_sum '[Yb2 Ta2 O8]' _cell_volume [155.3860] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.0000 0.2262 0.7500 1 Ta Ta1 2 0.5000 0.2883 0.2500 1 O O2 4 0.2506 0.0816 0.0977 1 O O3 4 0.2806 0.4386 0.4841 1 ]
0.0
Ricci_MP
YbTaO4
14.6057
15.0504
15.3161
15.5479
mp-4574
1
411956156480803.5
1145500433715028.2
2103791747863868.0
3573861089742752.5
data_[Yb2Ta2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [5.0592] _cell_length_b [5.5831] _cell_length_c [5.5281] _cell_angle_alpha [90.0000] _cell_angle_beta [95.6567] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [YbTaO4] _chemical_formula_sum '[Yb2 Ta2 O8]' _cell_volume [155.3860] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.0000 0.2262 0.7500 1 Ta Ta1 2 0.5000 0.2883 0.2500 1 O O2 4 0.2506 0.0816 0.0977 1 O O3 4 0.2806 0.4386 0.4841 1 ]
0.0
Ricci_MP
YbTaO4
14.6149
15.059
15.323
15.5531
mp-4575
0
266482386556470.1
246315945507591.3
217632322250534.1
183535248814138.72
data_[Mg16Ge16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.4201] _cell_length_b [19.0744] _cell_length_c [9.0750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [MgGeO3] _chemical_formula_sum '[Mg16 Ge16 O48]' _cell_volume [938.2281] _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 [ Mg Mg0 8 0.1474 0.6235 0.3443 1 Mg Mg1 8 0.1552 0.6223 0.9884 1 Ge Ge2 8 0.0431 0.2293 0.8451 1 Ge Ge3 8 0.1948 0.5274 0.6601 1 O O4 8 0.0231 0.1790 0.3403 1 O O5 8 0.0382 0.1867 0.0133 1 O O6 8 0.1275 0.0551 0.8218 1 O O7 8 0.1586 0.6933 0.7917 1 O O8 8 0.1716 0.0700 0.5127 1 O O9 8 0.1868 0.0651 0.1619 1 ]
2.90340023509428
Ricci_MP
MgGeO3
14.4257
14.3915
14.3377
14.2637
mp-4575
1
140658511957344.88
410007331017529.06
776537391225843.9
1373419460019388.0
data_[Mg16Ge16O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ge 2.0100 1.2500 0.7700 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbca] _cell_length_a [5.4201] _cell_length_b [19.0744] _cell_length_c [9.0750] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [61] _chemical_formula_structural [MgGeO3] _chemical_formula_sum '[Mg16 Ge16 O48]' _cell_volume [938.2281] _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 [ Mg Mg0 8 0.1474 0.6235 0.3443 1 Mg Mg1 8 0.1552 0.6223 0.9884 1 Ge Ge2 8 0.0431 0.2293 0.8451 1 Ge Ge3 8 0.1948 0.5274 0.6601 1 O O4 8 0.0231 0.1790 0.3403 1 O O5 8 0.0382 0.1867 0.0133 1 O O6 8 0.1275 0.0551 0.8218 1 O O7 8 0.1586 0.6933 0.7917 1 O O8 8 0.1716 0.0700 0.5127 1 O O9 8 0.1868 0.0651 0.1619 1 ]
2.90340023509428
Ricci_MP
MgGeO3
14.1482
14.6128
14.8902
15.1378
mp-4577
0
27350263750478.457
9955122039092.924
21620881656468.0
67905790953137.47
data_[Y12Al8Ni24] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.9256] _cell_length_b [8.9256] _cell_length_c [8.9256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Y3(AlNi3)2] _chemical_formula_sum '[Y12 Al8 Ni24]' _cell_volume [711.0588] _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 12 0.0000 0.0000 0.2921 1 Al Al1 8 0.2500 0.2500 0.2500 1 Ni Ni2 24 0.0000 0.3341 0.6659 1 ]
0.0
Ricci_MP
Y3(AlNi3)2
13.437
12.998
13.3349
13.8319
mp-4577
1
9070637569849.95
4933293757298.941
18799611857863.7
67086882971328.34
data_[Y12Al8Ni24] 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 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Im-3m] _cell_length_a [8.9256] _cell_length_b [8.9256] _cell_length_c [8.9256] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [229] _chemical_formula_structural [Y3(AlNi3)2] _chemical_formula_sum '[Y12 Al8 Ni24]' _cell_volume [711.0588] _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 12 0.0000 0.0000 0.2921 1 Al Al1 8 0.2500 0.2500 0.2500 1 Ni Ni2 24 0.0000 0.3341 0.6659 1 ]
0.0
Ricci_MP
Y3(AlNi3)2
12.9576
12.6931
13.2741
13.8266
mp-4578
0
918836006494520.4
1345679476464790.8
1556158237275436.8
1712916816633028.8
data_[Sr4Ge2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.7948] _cell_length_b [6.7713] _cell_length_c [8.2860] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9704] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Sr2GeS4] _chemical_formula_sum '[Sr4 Ge2 S8]' _cell_volume [362.6396] _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 0.2383 0.7500 0.4346 1 Sr Sr1 2 0.2780 0.7500 0.9467 1 Ge Ge2 2 0.2695 0.2500 0.1981 1 S S3 4 0.4904 0.5027 0.2585 1 S S4 2 0.0775 0.2500 0.3732 1 S S5 2 0.0950 0.2500 0.9231 1 ]
2.32699509647983
Ricci_MP
Sr2GeS4
14.9632
15.1289
15.1921
15.2337
mp-4578
1
713120124642488.8
1230479702227611.8
1593812607233513.2
1858694134801707.2
data_[Sr4Ge2S8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ge 2.0100 1.2500 0.7700 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.7948] _cell_length_b [6.7713] _cell_length_c [8.2860] _cell_angle_alpha [90.0000] _cell_angle_beta [107.9704] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [Sr2GeS4] _chemical_formula_sum '[Sr4 Ge2 S8]' _cell_volume [362.6396] _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 0.2383 0.7500 0.4346 1 Sr Sr1 2 0.2780 0.7500 0.9467 1 Ge Ge2 2 0.2695 0.2500 0.1981 1 S S3 4 0.4904 0.5027 0.2585 1 S S4 2 0.0775 0.2500 0.3732 1 S S5 2 0.0950 0.2500 0.9231 1 ]
2.32699509647983
Ricci_MP
Sr2GeS4
14.8532
15.0901
15.2024
15.2692
mp-4579
0
11172561154416.3
17610964740383.742
20871753369330.69
29804654718836.27
data_[La2Si2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2604] _cell_length_b [4.2604] _cell_length_c [7.1671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LaSiRu] _chemical_formula_sum '[La2 Si2 Ru2]' _cell_volume [130.0881] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.3157 1 Si Si1 2 0.0000 0.5000 0.8334 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
LaSiRu
13.0482
13.2458
13.3196
13.4743
mp-4579
1
17510369356299.377
27962252326631.73
31331967719491.832
35398540427713.29
data_[La2Si2Ru2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Si 1.9000 1.1000 0.5400 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [4.2604] _cell_length_b [4.2604] _cell_length_c [7.1671] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [LaSiRu] _chemical_formula_sum '[La2 Si2 Ru2]' _cell_volume [130.0881] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 2 0.0000 0.5000 0.3157 1 Si Si1 2 0.0000 0.5000 0.8334 1 Ru Ru2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
LaSiRu
13.2433
13.4466
13.496
13.549
mp-4582
0
619691158054633.9
1044342653029617.0
1215059608717116.2
780197168777903.4
data_[Nd4Rh4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9094] _cell_length_b [7.8466] _cell_length_c [5.4095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NdRhO3] _chemical_formula_sum '[Nd4 Rh4 O12]' _cell_volume [250.8319] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0790 0.7500 0.0267 1 Rh Rh1 4 0.0000 0.0000 0.5000 1 O O2 8 0.1951 0.0553 0.8169 1 O O3 4 0.0383 0.2500 0.3841 1 ]
0.64680098866027
Ricci_MP
NdRhO3
14.7922
15.0188
15.0846
14.8922
mp-4582
1
1039073780138563.0
1445922643486127.2
1742876581030122.8
1754616841983505.0
data_[Nd4Rh4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nd 1.1400 1.8500 1.2765 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.9094] _cell_length_b [7.8466] _cell_length_c [5.4095] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [NdRhO3] _chemical_formula_sum '[Nd4 Rh4 O12]' _cell_volume [250.8319] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nd Nd0 4 0.0790 0.7500 0.0267 1 Rh Rh1 4 0.0000 0.0000 0.5000 1 O O2 8 0.1951 0.0553 0.8169 1 O O3 4 0.0383 0.2500 0.3841 1 ]
0.64680098866027
Ricci_MP
NdRhO3
15.0166
15.1601
15.2413
15.2442
mp-4584
0
945501171447636.6
1409607927542971.2
1740572273913154.0
2012446521802248.0
data_[Tl6B2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.4254] _cell_length_b [9.4254] _cell_length_c [3.8874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Tl3BO3] _chemical_formula_sum '[Tl6 B2 O6]' _cell_volume [299.0775] _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 [ Tl Tl0 6 0.0512 0.6968 0.2500 1 B B1 2 0.3333 0.6667 0.7500 1 O O2 6 0.1633 0.5980 0.7500 1 ]
1.3030035104441702
Ricci_MP
Tl3BO3
14.9757
15.1491
15.2407
15.3037
mp-4584
1
600397702388170.6
1331699365476032.8
2204014584534792.8
3479646386923781.0
data_[Tl6B2O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P6_3/m] _cell_length_a [9.4254] _cell_length_b [9.4254] _cell_length_c [3.8874] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [176] _chemical_formula_structural [Tl3BO3] _chemical_formula_sum '[Tl6 B2 O6]' _cell_volume [299.0775] _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 [ Tl Tl0 6 0.0512 0.6968 0.2500 1 B B1 2 0.3333 0.6667 0.7500 1 O O2 6 0.1633 0.5980 0.7500 1 ]
1.3030035104441702
Ricci_MP
Tl3BO3
14.7784
15.1244
15.3432
15.5415
mp-4586
0
1267196680831695.8
2220130539157328.8
2655469463415761.0
2733928464348347.5
data_[Li4Al4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.4214] _cell_length_b [6.4214] _cell_length_c [11.9237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LiAlTe2] _chemical_formula_sum '[Li4 Al4 Te8]' _cell_volume [491.6619] _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 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 Te Te2 8 0.2321 0.2500 0.1250 1 ]
2.44110603469674
Ricci_MP
LiAlTe2
15.1028
15.3464
15.4241
15.4368
mp-4586
1
1764729773545745.2
3173190769957986.5
3905870467746298.5
4182499685690733.5
data_[Li4Al4Te8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Al 1.6100 1.2500 0.6750 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [I-42d] _cell_length_a [6.4214] _cell_length_b [6.4214] _cell_length_c [11.9237] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [122] _chemical_formula_structural [LiAlTe2] _chemical_formula_sum '[Li4 Al4 Te8]' _cell_volume [491.6619] _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 0.5000 1 Al Al1 4 0.0000 0.0000 0.0000 1 Te Te2 8 0.2321 0.2500 0.1250 1 ]
2.44110603469674
Ricci_MP
LiAlTe2
15.2467
15.5015
15.5917
15.6214
mp-4589
0
546195874877136.8
570272255722206.8
526805964391657.0
459774747689964.5
data_[Pr4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 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 [6.4878] _cell_length_b [7.0870] _cell_length_c [8.2553] _cell_angle_alpha [90.0000] _cell_angle_beta [125.8908] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [PrPO4] _chemical_formula_sum '[Pr4 P4 O16]' _cell_volume [307.5059] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1866 0.1575 0.2844 1 P P1 4 0.3079 0.6610 0.1971 1 O O2 4 0.1171 0.6697 0.6189 1 O O3 4 0.1895 0.5051 0.2506 1 O O4 4 0.3367 0.6022 0.0300 1 O O5 4 0.4171 0.2112 0.1260 1 ]
5.6504030414532105
Ricci_MP
PrPO4
14.7373
14.7561
14.7217
14.6625
mp-4589
1
905034142745454.8
1240573080794989.8
1268242731201926.5
1161002767046072.5
data_[Pr4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 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 [6.4878] _cell_length_b [7.0870] _cell_length_c [8.2553] _cell_angle_alpha [90.0000] _cell_angle_beta [125.8908] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [PrPO4] _chemical_formula_sum '[Pr4 P4 O16]' _cell_volume [307.5059] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.1866 0.1575 0.2844 1 P P1 4 0.3079 0.6610 0.1971 1 O O2 4 0.1171 0.6697 0.6189 1 O O3 4 0.1895 0.5051 0.2506 1 O O4 4 0.3367 0.6022 0.0300 1 O O5 4 0.4171 0.2112 0.1260 1 ]
5.6504030414532105
Ricci_MP
PrPO4
14.9567
15.0936
15.1032
15.0648
mp-4590
0
1499731675225441.0
1584952759208925.0
1560039234374823.8
1504796993802544.2
data_[Mg8Ga16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.4568] _cell_length_b [8.4568] _cell_length_c [8.4568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Mg(GaO2)2] _chemical_formula_sum '[Mg8 Ga16 O32]' _cell_volume [604.7999] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.0000 0.0000 0.0000 1 Ga Ga1 16 0.1250 0.1250 0.6250 1 O O2 32 0.1139 0.1139 0.3861 1 ]
3.11200270376504
Ricci_MP
Mg(GaO2)2
15.176
15.2
15.1931
15.1775
mp-4590
1
148126342104924.4
398891805328768.7
724933651158327.9
1283539016640543.2
data_[Mg8Ga16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.4568] _cell_length_b [8.4568] _cell_length_c [8.4568] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Mg(GaO2)2] _chemical_formula_sum '[Mg8 Ga16 O32]' _cell_volume [604.7999] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Mg Mg0 8 0.0000 0.0000 0.0000 1 Ga Ga1 16 0.1250 0.1250 0.6250 1 O O2 32 0.1139 0.1139 0.3861 1 ]
3.11200270376504
Ricci_MP
Mg(GaO2)2
14.1706
14.6009
14.8603
15.1084
mp-4591
0
412016606425019.2
404009527734972.25
384410862648669.3
365894189713664.8
data_[Sr4Nb8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.8500] _cell_length_b [5.6579] _cell_length_c [11.2201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.3098] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SrNb2O6] _chemical_formula_sum '[Sr4 Nb8 O24]' _cell_volume [498.3331] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2499 0.0352 0.5398 1 Nb Nb1 4 0.0143 0.5239 0.6438 1 Nb Nb2 4 0.4740 0.0332 0.8577 1 O O3 4 0.0338 0.7209 0.4747 1 O O4 4 0.0488 0.6381 0.2126 1 O O5 4 0.2484 0.1421 0.8718 1 O O6 4 0.2508 0.0361 0.1460 1 O O7 4 0.4476 0.6438 0.2137 1 O O8 4 0.4663 0.7216 0.4747 1 ]
2.99519783854599
Ricci_MP
SrNb2O6
14.6149
14.6064
14.5848
14.5634
mp-4591
1
912613244664716.4
1352340377405977.0
1625338224557642.8
1819083525146998.0
data_[Sr4Nb8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.8500] _cell_length_b [5.6579] _cell_length_c [11.2201] _cell_angle_alpha [90.0000] _cell_angle_beta [90.3098] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [SrNb2O6] _chemical_formula_sum '[Sr4 Nb8 O24]' _cell_volume [498.3331] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.2499 0.0352 0.5398 1 Nb Nb1 4 0.0143 0.5239 0.6438 1 Nb Nb2 4 0.4740 0.0332 0.8577 1 O O3 4 0.0338 0.7209 0.4747 1 O O4 4 0.0488 0.6381 0.2126 1 O O5 4 0.2484 0.1421 0.8718 1 O O6 4 0.2508 0.0361 0.1460 1 O O7 4 0.4476 0.6438 0.2137 1 O O8 4 0.4663 0.7216 0.4747 1 ]
2.99519783854599
Ricci_MP
SrNb2O6
14.9603
15.1311
15.2109
15.2599
mp-4593
0
6444390979701.316
14344779963206.557
23080948847404.016
30171544793658.934
data_[Mn3Al1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8066] _cell_length_b [3.8066] _cell_length_c [3.8066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mn3AlC] _chemical_formula_sum '[Mn3 Al1 C1]' _cell_volume [55.1585] _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 [ Mn Mn0 3 0.0000 0.5000 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 C C2 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
Mn3AlC
12.8092
13.1567
13.3633
13.4796
mp-4593
1
6439231462233.677
14402646335549.088
22579121081303.4
28394534982527.76
data_[Mn3Al1C1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mn 1.5500 1.4000 0.6483 Al 1.6100 1.2500 0.6750 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.8066] _cell_length_b [3.8066] _cell_length_c [3.8066] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [Mn3AlC] _chemical_formula_sum '[Mn3 Al1 C1]' _cell_volume [55.1585] _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 [ Mn Mn0 3 0.0000 0.5000 0.5000 1 Al Al1 1 0.0000 0.0000 0.0000 1 C C2 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
Mn3AlC
12.8088
13.1584
13.3537
13.4532
mp-4596
0
197550276053364.97
530651789057521.5
979086347010915.6
1732342919460003.0
data_[Sr4Ru2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9035] _cell_length_b [3.9035] _cell_length_c [12.9019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr2RuO4] _chemical_formula_sum '[Sr4 Ru2 O8]' _cell_volume [196.5902] _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 0.0000 0.0000 0.3526 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.1629 1 O O3 4 0.0000 0.5000 0.0000 1 ]
0.0
Ricci_MP
Sr2RuO4
14.2957
14.7248
14.9908
15.2386
mp-4596
1
211500484317168.8
559648818604413.5
1026498772792662.0
1807440396626858.8
data_[Sr4Ru2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.9035] _cell_length_b [3.9035] _cell_length_c [12.9019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr2RuO4] _chemical_formula_sum '[Sr4 Ru2 O8]' _cell_volume [196.5902] _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 0.0000 0.0000 0.3526 1 Ru Ru1 2 0.0000 0.0000 0.0000 1 O O2 4 0.0000 0.0000 0.1629 1 O O3 4 0.0000 0.5000 0.0000 1 ]
0.0
Ricci_MP
Sr2RuO4
14.3253
14.7479
15.0114
15.2571
mp-4597
0
231176230144131.03
325499457020589.8
436839361385111.3
620404180427622.8
data_[Y8B20Pd56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [8.3032] _cell_length_b [8.3032] _cell_length_c [17.2145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Y2B5Pd14] _chemical_formula_sum '[Y8 B20 Pd56]' _cell_volume [1186.8208] _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 8 0.0000 0.0000 0.2161 1 B B1 16 0.2108 0.2500 0.1250 1 B B2 4 0.0000 0.0000 0.5000 1 Pd Pd3 16 0.0000 0.1687 0.0576 1 Pd Pd4 16 0.0000 0.2138 0.3557 1 Pd Pd5 16 0.1872 0.1872 0.5000 1 Pd Pd6 8 0.0000 0.2500 0.6250 1 ]
0.0
Ricci_MP
Y2B5Pd14
14.3639
14.5126
14.6403
14.7927
mp-4597
1
222333181767083.3
313025650506236.0
415995747571535.4
590938902256121.0
data_[Y8B20Pd56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 B 2.0400 0.8500 0.4100 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [8.3032] _cell_length_b [8.3032] _cell_length_c [17.2145] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Y2B5Pd14] _chemical_formula_sum '[Y8 B20 Pd56]' _cell_volume [1186.8208] _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 8 0.0000 0.0000 0.2161 1 B B1 16 0.2108 0.2500 0.1250 1 B B2 4 0.0000 0.0000 0.5000 1 Pd Pd3 16 0.0000 0.1687 0.0576 1 Pd Pd4 16 0.0000 0.2138 0.3557 1 Pd Pd5 16 0.1872 0.1872 0.5000 1 Pd Pd6 8 0.0000 0.2500 0.6250 1 ]
0.0
Ricci_MP
Y2B5Pd14
14.347
14.4956
14.6191
14.7715
mp-4598
0
901469658814186.6
934088959696561.2
884200361869981.0
801261160053169.5
data_[Sr24Pt6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [9.8635] _cell_length_b [9.8635] _cell_length_c [12.0200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Sr4PtO6] _chemical_formula_sum '[Sr24 Pt6 O36]' _cell_volume [1012.7385] _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 [ Sr Sr0 18 0.0000 0.3682 0.7500 1 Sr Sr1 6 0.0000 0.0000 0.2500 1 Pt Pt2 6 0.0000 0.0000 0.0000 1 O O3 36 0.0282 0.1859 0.8996 1 ]
2.21429915022364
Ricci_MP
Sr4PtO6
14.955
14.9704
14.9466
14.9038
mp-4598
1
1065385480134025.6
1076598912125618.6
1017863120381386.6
897812879485980.4
data_[Sr24Pt6O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Pt 2.2800 1.3500 0.8050 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [9.8635] _cell_length_b [9.8635] _cell_length_c [12.0200] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Sr4PtO6] _chemical_formula_sum '[Sr24 Pt6 O36]' _cell_volume [1012.7385] _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 [ Sr Sr0 18 0.0000 0.3682 0.7500 1 Sr Sr1 6 0.0000 0.0000 0.2500 1 Pt Pt2 6 0.0000 0.0000 0.0000 1 O O3 36 0.0282 0.1859 0.8996 1 ]
2.21429915022364
Ricci_MP
Sr4PtO6
15.0275
15.0321
15.0077
14.9532
mp-4599
0
404687749497721.44
373879424258429.94
340339023353158.4
311244959390390.7
data_[Ce4Te8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1265] _cell_length_b [11.3302] _cell_length_c [8.6085] _cell_angle_alpha [90.0000] _cell_angle_beta [124.6901] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ce(TeO3)2] _chemical_formula_sum '[Ce4 Te8 O24]' _cell_volume [571.5290] _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 0.2614 0.5914 0.5015 1 Te Te1 4 0.1891 0.2236 0.9309 1 Te Te2 4 0.2677 0.5814 0.0407 1 O O3 4 0.0060 0.5985 0.5905 1 O O4 4 0.0257 0.2468 0.6650 1 O O5 4 0.1362 0.5975 0.1825 1 O O6 4 0.3880 0.0976 0.9602 1 O O7 4 0.4385 0.7243 0.1242 1 O O8 4 0.4784 0.5220 0.7959 1 ]
1.3565963309564402
Ricci_MP
Ce(TeO3)2
14.6071
14.5727
14.5319
14.4931
mp-4599
1
25367453433847.984
22206792975252.65
21490252342564.64
18599365807507.84
data_[Ce4Te8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [7.1265] _cell_length_b [11.3302] _cell_length_c [8.6085] _cell_angle_alpha [90.0000] _cell_angle_beta [124.6901] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Ce(TeO3)2] _chemical_formula_sum '[Ce4 Te8 O24]' _cell_volume [571.5290] _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 0.2614 0.5914 0.5015 1 Te Te1 4 0.1891 0.2236 0.9309 1 Te Te2 4 0.2677 0.5814 0.0407 1 O O3 4 0.0060 0.5985 0.5905 1 O O4 4 0.0257 0.2468 0.6650 1 O O5 4 0.1362 0.5975 0.1825 1 O O6 4 0.3880 0.0976 0.9602 1 O O7 4 0.4385 0.7243 0.1242 1 O O8 4 0.4784 0.5220 0.7959 1 ]
1.3565963309564402
Ricci_MP
Ce(TeO3)2
13.4043
13.3465
13.3322
13.2695
mp-4602
0
2145361577517859.2
2542629762525961.0
2478214623459801.0
2193030955100763.2
data_[Tb16Ti16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.1991] _cell_length_b [10.1991] _cell_length_c [10.1991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Tb2Ti2O7] _chemical_formula_sum '[Tb16 Ti16 O56]' _cell_volume [1060.9408] _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 [ Tb Tb0 16 0.1250 0.1250 0.6250 1 Ti Ti1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.2045 1 O O3 8 0.0000 0.0000 0.5000 1 ]
2.7307984272703
Ricci_MP
Tb2Ti2O7
15.3315
15.4053
15.3941
15.341
mp-4602
1
744800485356225.0
1286577643772263.2
1389334999387221.2
1237489710321561.0
data_[Tb16Ti16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ti 1.5400 1.4000 0.8517 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.1991] _cell_length_b [10.1991] _cell_length_c [10.1991] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Tb2Ti2O7] _chemical_formula_sum '[Tb16 Ti16 O56]' _cell_volume [1060.9408] _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 [ Tb Tb0 16 0.1250 0.1250 0.6250 1 Ti Ti1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.2045 1 O O3 8 0.0000 0.0000 0.5000 1 ]
2.7307984272703
Ricci_MP
Tb2Ti2O7
14.872
15.1094
15.1428
15.0925
mp-4606
0
223017932139765.2
392876351989335.8
605844883086023.1
882350993005769.5
data_[U2Al16Fe8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.6684] _cell_length_b [8.6684] _cell_length_c [4.9996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [U(Al2Fe)4] _chemical_formula_sum '[U2 Al16 Fe8]' _cell_volume [375.6757] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.0000 0.0000 1 Al Al1 8 0.0000 0.2186 0.5000 1 Al Al2 8 0.0000 0.3424 0.0000 1 Fe Fe3 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
U(Al2Fe)4
14.3483
14.5943
14.7824
14.9456
mp-4606
1
221240011540171.72
393595462322897.2
610541537452781.9
892086755426372.4
data_[U2Al16Fe8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Al 1.6100 1.2500 0.6750 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [8.6684] _cell_length_b [8.6684] _cell_length_c [4.9996] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [U(Al2Fe)4] _chemical_formula_sum '[U2 Al16 Fe8]' _cell_volume [375.6757] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.0000 0.0000 1 Al Al1 8 0.0000 0.2186 0.5000 1 Al Al2 8 0.0000 0.3424 0.0000 1 Fe Fe3 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
U(Al2Fe)4
14.3449
14.5951
14.7857
14.9504
mp-4609
0
716151972973143.1
1110707846945533.6
1453097166028674.2
1798987133164069.0
data_[Hf4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.6246] _cell_length_b [6.6246] _cell_length_c [6.0072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [HfSiO4] _chemical_formula_sum '[Hf4 Si4 O16]' _cell_volume [263.6310] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.5000 1 O O2 16 0.0000 0.1846 0.3184 1 ]
5.30340347447049
Ricci_MP
HfSiO4
14.855
15.0456
15.1623
15.255
mp-4609
1
1673750221183060.8
2041920811090876.0
2163725174059331.2
2135551569437028.0
data_[Hf4Si4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Si 1.9000 1.1000 0.5400 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.6246] _cell_length_b [6.6246] _cell_length_c [6.0072] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [HfSiO4] _chemical_formula_sum '[Hf4 Si4 O16]' _cell_volume [263.6310] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.5000 1 O O2 16 0.0000 0.1846 0.3184 1 ]
5.30340347447049
Ricci_MP
HfSiO4
15.2237
15.31
15.3352
15.3295
mp-4611
0
20995375193126.41
61109087368027.52
119627434750822.31
209689229671134.72
data_[Th2Si4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2593] _cell_length_b [4.2593] _cell_length_c [10.0003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Th(SiPt)2] _chemical_formula_sum '[Th2 Si4 Pt4]' _cell_volume [181.4191] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3808 1 Pt Pt2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Th(SiPt)2
13.3221
13.7861
14.0778
14.3216
mp-4611
1
20086512207334.39
63963093650477.19
129922779863285.05
233770064019069.2
data_[Th2Si4Pt4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Si 1.9000 1.1000 0.5400 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2593] _cell_length_b [4.2593] _cell_length_c [10.0003] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Th(SiPt)2] _chemical_formula_sum '[Th2 Si4 Pt4]' _cell_volume [181.4191] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Th Th0 2 0.0000 0.0000 0.0000 1 Si Si1 4 0.0000 0.0000 0.3808 1 Pt Pt2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Th(SiPt)2
13.3029
13.8059
14.1137
14.3688
mp-4612
0
54270715471636.75
140920768978438.62
320581626671299.8
921167815660179.6
data_[Ti4Co8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8456] _cell_length_b [5.8456] _cell_length_c [5.8456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiCo2Ge] _chemical_formula_sum '[Ti4 Co8 Ge4]' _cell_volume [199.7467] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.5000 1 Co Co1 8 0.2500 0.2500 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
TiCo2Ge
13.7346
14.149
14.5059
14.9643
mp-4612
1
51067268928399.086
134729108401134.08
310656787403778.2
904092763894886.6
data_[Ti4Co8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ti 1.5400 1.4000 0.8517 Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.8456] _cell_length_b [5.8456] _cell_length_c [5.8456] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TiCo2Ge] _chemical_formula_sum '[Ti4 Co8 Ge4]' _cell_volume [199.7467] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ti Ti0 4 0.0000 0.0000 0.5000 1 Co Co1 8 0.2500 0.2500 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
TiCo2Ge
13.7081
14.1295
14.4923
14.9562
mp-4613
0
546492143835843.5
610622152896797.0
714005911191434.8
923302181680394.0
data_[Zr4Sn2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3758] _cell_length_b [3.3758] _cell_length_c [14.7946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Zr2SnC] _chemical_formula_sum '[Zr4 Sn2 C2]' _cell_volume [146.0115] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.3333 0.6667 0.0852 1 Sn Sn1 2 0.3333 0.6667 0.7500 1 C C2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Zr2SnC
14.7376
14.7858
14.8537
14.9653
mp-4613
1
494736762604462.5
568164162727797.6
681114163222419.0
896201365182690.6
data_[Zr4Sn2C2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Sn 1.9600 1.4500 0.8300 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.3758] _cell_length_b [3.3758] _cell_length_c [14.7946] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Zr2SnC] _chemical_formula_sum '[Zr4 Sn2 C2]' _cell_volume [146.0115] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 4 0.3333 0.6667 0.0852 1 Sn Sn1 2 0.3333 0.6667 0.7500 1 C C2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
Zr2SnC
14.6944
14.7545
14.8332
14.9524
mp-4618
0
261553514120145.0
227766237311220.0
191140145694871.2
149672007793588.6
data_[Rb8Se4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.1574] _cell_length_b [6.3222] _cell_length_c [11.0561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Rb2SeO4] _chemical_formula_sum '[Rb8 Se4 O16]' _cell_volume [570.1945] _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 0.0007 0.2500 0.7045 1 Rb Rb1 4 0.1725 0.7500 0.9187 1 Se Se2 4 0.2249 0.7500 0.5827 1 O O3 8 0.2109 0.0328 0.1565 1 O O4 4 0.0205 0.7500 0.5739 1 O O5 4 0.1910 0.2500 0.9434 1 ]
3.63609395690864
Ricci_MP
Rb2SeO4
14.4176
14.3575
14.2814
14.1751
mp-4618
1
306193892546805.3
699470124625729.4
1100303284902764.0
1627061288160113.2
data_[Rb8Se4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [8.1574] _cell_length_b [6.3222] _cell_length_c [11.0561] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Rb2SeO4] _chemical_formula_sum '[Rb8 Se4 O16]' _cell_volume [570.1945] _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 0.0007 0.2500 0.7045 1 Rb Rb1 4 0.1725 0.7500 0.9187 1 Se Se2 4 0.2249 0.7500 0.5827 1 O O3 8 0.2109 0.0328 0.1565 1 O O4 4 0.0205 0.7500 0.5739 1 O O5 4 0.1910 0.2500 0.9434 1 ]
3.63609395690864
Ricci_MP
Rb2SeO4
14.486
14.8448
15.0415
15.2114
mp-4624
0
809484251223779.4
1194404708214598.2
1472131279314949.2
1757213700137994.8
data_[Ta4B4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.2823] _cell_length_b [6.2823] _cell_length_c [5.5268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [TaBO4] _chemical_formula_sum '[Ta4 B4 O16]' _cell_volume [218.1265] _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 B B1 4 0.0000 0.0000 0.5000 1 O O2 16 0.0000 0.1779 0.3242 1 ]
3.4373011921194103
Ricci_MP
TaBO4
14.9082
15.0772
15.1679
15.2448
mp-4624
1
978724934512448.0
1189437312292346.8
1254377336626285.5
1277524938886599.2
data_[Ta4B4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [6.2823] _cell_length_b [6.2823] _cell_length_c [5.5268] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [TaBO4] _chemical_formula_sum '[Ta4 B4 O16]' _cell_volume [218.1265] _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 B B1 4 0.0000 0.0000 0.5000 1 O O2 16 0.0000 0.1779 0.3242 1 ]
3.4373011921194103
Ricci_MP
TaBO4
14.9907
15.0753
15.0984
15.1064
mp-4626
0
1170539604521249.8
1564767952563360.2
1762488747655312.2
1858047644771088.8
data_[Ca4C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.8121] _cell_length_b [5.0161] _cell_length_c [8.0348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CaCO3] _chemical_formula_sum '[Ca4 C4 O12]' _cell_volume [234.2438] _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 0.2406 0.7500 0.0851 1 C C1 4 0.0835 0.7500 0.7378 1 O O2 8 0.0862 0.5261 0.8196 1 O O3 4 0.0927 0.7500 0.5772 1 ]
4.1712058205155405
Ricci_MP
CaCO3
15.0684
15.1944
15.2461
15.2691
mp-4626
1
411746217040523.75
812349278265434.5
1154512325550898.2
1511996512628640.8
data_[Ca4C4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 C 2.5500 0.7000 0.3000 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.8121] _cell_length_b [5.0161] _cell_length_c [8.0348] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [CaCO3] _chemical_formula_sum '[Ca4 C4 O12]' _cell_volume [234.2438] _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 0.2406 0.7500 0.0851 1 C C1 4 0.0835 0.7500 0.7378 1 O O2 8 0.0862 0.5261 0.8196 1 O O3 4 0.0927 0.7500 0.5772 1 ]
4.1712058205155405
Ricci_MP
CaCO3
14.6146
14.9097
15.0624
15.1796
mp-4627
0
2192356771347127.2
2736806675343330.5
2661986760065501.0
2125567768002995.2
data_[Co4As4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.5859] _cell_length_b [5.5904] _cell_length_c [5.5794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [CoAsS] _chemical_formula_sum '[Co4 As4 S4]' _cell_volume [174.2313] _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 [ Co Co0 4 0.0066 0.2391 0.0014 1 As As1 4 0.1211 0.6294 0.8831 1 S S2 4 0.1187 0.1293 0.6225 1 ]
0.82050485753058
Ricci_MP
CoAsS
15.3409
15.4372
15.4252
15.3275
mp-4627
1
1229076209461853.8
2004363884795666.8
2567966728996184.5
2853861456269622.5
data_[Co4As4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 As 2.1800 1.1500 0.6600 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pca2_1] _cell_length_a [5.5859] _cell_length_b [5.5904] _cell_length_c [5.5794] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [29] _chemical_formula_structural [CoAsS] _chemical_formula_sum '[Co4 As4 S4]' _cell_volume [174.2313] _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 [ Co Co0 4 0.0066 0.2391 0.0014 1 As As1 4 0.1211 0.6294 0.8831 1 S S2 4 0.1187 0.1293 0.6225 1 ]
0.82050485753058
Ricci_MP
CoAsS
15.0896
15.302
15.4096
15.4554
mp-4628
0
1855989871023542.5
2577112386871397.0
2592960740775759.5
2488479315261348.5
data_[Zr2Si2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.6168] _cell_length_b [3.6168] _cell_length_c [8.6761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ZrSiSe] _chemical_formula_sum '[Zr2 Si2 Se2]' _cell_volume [113.4916] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.7508 1 Si Si1 2 0.0000 0.0000 0.0000 1 Se Se2 2 0.0000 0.5000 0.3724 1 ]
0.0
Ricci_MP
ZrSiSe
15.2686
15.4111
15.4138
15.3959
mp-4628
1
198783891443689.56
432008610932783.4
659518170959029.0
1034876085991804.0
data_[Zr2Si2Se2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Si 1.9000 1.1000 0.5400 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.6168] _cell_length_b [3.6168] _cell_length_c [8.6761] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [ZrSiSe] _chemical_formula_sum '[Zr2 Si2 Se2]' _cell_volume [113.4916] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.0000 0.5000 0.7508 1 Si Si1 2 0.0000 0.0000 0.0000 1 Se Se2 2 0.0000 0.5000 0.3724 1 ]
0.0
Ricci_MP
ZrSiSe
14.2984
14.6355
14.8192
15.0149
mp-4630
0
769108340504812.4
889640523857228.0
902593092638165.4
987512536662387.4
data_[Li8Ru4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.1109] _cell_length_b [8.8403] _cell_length_c [5.2024] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1020] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2RuO3] _chemical_formula_sum '[Li8 Ru4 O12]' _cell_volume [222.1098] _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 0.3392 0.5000 1 Li Li1 2 0.0000 0.0000 0.5000 1 Li Li2 2 0.0000 0.5000 0.0000 1 Ru Ru3 4 0.0000 0.1665 0.0000 1 O O4 8 0.2496 0.1721 0.7644 1 O O5 4 0.2352 0.0000 0.2383 1 ]
0.0
Ricci_MP
Li2RuO3
14.886
14.9492
14.9555
14.9945
mp-4630
1
712068050940759.4
838645368383313.4
874967032295319.5
983427346561811.2
data_[Li8Ru4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [5.1109] _cell_length_b [8.8403] _cell_length_c [5.2024] _cell_angle_alpha [90.0000] _cell_angle_beta [109.1020] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Li2RuO3] _chemical_formula_sum '[Li8 Ru4 O12]' _cell_volume [222.1098] _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 0.3392 0.5000 1 Li Li1 2 0.0000 0.0000 0.5000 1 Li Li2 2 0.0000 0.5000 0.0000 1 Ru Ru3 4 0.0000 0.1665 0.0000 1 O O4 8 0.2496 0.1721 0.7644 1 O O5 4 0.2352 0.0000 0.2383 1 ]
0.0
Ricci_MP
Li2RuO3
14.8525
14.9236
14.942
14.9927
mp-4632
0
874565659549493.5
1033004856211001.2
1009088146332712.4
885733961125578.1
data_[Sr9P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4606] _cell_length_b [5.4606] _cell_length_c [20.0403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr3(PO4)2] _chemical_formula_sum '[Sr9 P6 O24]' _cell_volume [517.4962] _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 [ Sr Sr0 6 0.0000 0.0000 0.2078 1 Sr Sr1 3 0.0000 0.0000 0.0000 1 P P2 6 0.0000 0.0000 0.4063 1 O O3 18 0.0220 0.5110 0.2340 1 O O4 6 0.0000 0.0000 0.3292 1 ]
5.408493838937811
Ricci_MP
Sr3(PO4)2
14.9418
15.0141
15.0039
14.9473
mp-4632
1
249445865440210.38
612302942917220.4
1082824120762251.0
1889173735587292.0
data_[Sr9P6O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [5.4606] _cell_length_b [5.4606] _cell_length_c [20.0403] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [Sr3(PO4)2] _chemical_formula_sum '[Sr9 P6 O24]' _cell_volume [517.4962] _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 [ Sr Sr0 6 0.0000 0.0000 0.2078 1 Sr Sr1 3 0.0000 0.0000 0.0000 1 P P2 6 0.0000 0.0000 0.4063 1 O O3 18 0.0220 0.5110 0.2340 1 O O4 6 0.0000 0.0000 0.3292 1 ]
5.408493838937811
Ricci_MP
Sr3(PO4)2
14.397
14.787
15.0346
15.2763
mp-4636
0
1955828777610668.8
2160874554236427.2
2263653285693969.0
2335259924755963.5
data_[Sc3Cu3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2440] _cell_length_b [3.2440] _cell_length_c [17.1776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ScCuO2] _chemical_formula_sum '[Sc3 Cu3 O6]' _cell_volume [156.5530] _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 [ Sc Sc0 3 -0.0000 -0.0000 0.5000 1 Cu Cu1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1072 1 ]
2.40959525218686
Ricci_MP
ScCuO2
15.2913
15.3346
15.3548
15.3683
mp-4636
1
1604933309702979.2
2787686179867624.5
3639790710055133.5
4390788363198342.5
data_[Sc3Cu3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sc 1.3600 1.6000 0.8850 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3m] _cell_length_a [3.2440] _cell_length_b [3.2440] _cell_length_c [17.1776] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [166] _chemical_formula_structural [ScCuO2] _chemical_formula_sum '[Sc3 Cu3 O6]' _cell_volume [156.5530] _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 [ Sc Sc0 3 -0.0000 -0.0000 0.5000 1 Cu Cu1 3 0.0000 0.0000 0.0000 1 O O2 6 0.0000 0.0000 0.1072 1 ]
2.40959525218686
Ricci_MP
ScCuO2
15.2055
15.4452
15.5611
15.6425
mp-4643
0
343671032278679.7
398455578006902.3
233182868776059.0
114520740071606.52
data_[Nb8Cu4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [14.3592] _cell_length_b [5.6793] _cell_length_c [5.2471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Nb2CuO6] _chemical_formula_sum '[Nb8 Cu4 O24]' _cell_volume [427.9024] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.1601 0.3163 0.2020 1 Cu Cu1 4 0.0000 0.1709 0.7500 1 O O2 8 0.0854 0.0859 0.3268 1 O O3 8 0.0921 0.3996 0.8847 1 O O4 8 0.2400 0.3662 0.5288 1 ]
0.276195546179
Ricci_MP
Nb2CuO6
14.5361
14.6004
14.3677
14.0589
mp-4643
1
444611663717920.5
414491285182389.7
191239801036239.4
90156810591774.3
data_[Nb8Cu4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [14.3592] _cell_length_b [5.6793] _cell_length_c [5.2471] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Nb2CuO6] _chemical_formula_sum '[Nb8 Cu4 O24]' _cell_volume [427.9024] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Nb Nb0 8 0.1601 0.3163 0.2020 1 Cu Cu1 4 0.0000 0.1709 0.7500 1 O O2 8 0.0854 0.0859 0.3268 1 O O3 8 0.0921 0.3996 0.8847 1 O O4 8 0.2400 0.3662 0.5288 1 ]
0.276195546179
Ricci_MP
Nb2CuO6
14.648
14.6175
14.2816
13.955
mp-4644
0
1477336407111506.5
1768202348911403.2
1950736174502016.8
2081452448440756.8
data_[Si32N32O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.4945] _cell_length_b [5.4945] _cell_length_c [23.3661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Si2N2O] _chemical_formula_sum '[Si32 N32 O16]' _cell_volume [705.4125] _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 [ Si Si0 16 0.0000 0.2497 0.9569 1 Si Si1 8 0.0000 0.0000 0.1689 1 Si Si2 8 0.0000 0.2500 0.6250 1 N N3 16 0.0000 0.2368 0.0377 1 N N4 16 0.0000 0.2371 0.3745 1 O O5 16 0.0000 0.2151 0.7015 1 ]
4.4123939213586505
Ricci_MP
Si2N2O
15.1695
15.2475
15.2902
15.3184
mp-4644
1
928159128206631.4
1742915585878457.0
2403270892826517.0
3140759954084830.0
data_[Si32N32O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [5.4945] _cell_length_b [5.4945] _cell_length_c [23.3661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [Si2N2O] _chemical_formula_sum '[Si32 N32 O16]' _cell_volume [705.4125] _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 [ Si Si0 16 0.0000 0.2497 0.9569 1 Si Si1 8 0.0000 0.0000 0.1689 1 Si Si2 8 0.0000 0.2500 0.6250 1 N N3 16 0.0000 0.2368 0.0377 1 N N4 16 0.0000 0.2371 0.3745 1 O O5 16 0.0000 0.2151 0.7015 1 ]
4.4123939213586505
Ricci_MP
Si2N2O
14.9676
15.2413
15.3808
15.497
mp-4648
0
336069764054233.44
351102322383876.44
326879314738311.06
283057721133495.5
data_[K4Te4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [4.9171] _cell_length_b [9.4324] _cell_length_c [11.5019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [KTeF5] _chemical_formula_sum '[K4 Te4 F20]' _cell_volume [533.4567] _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 0.4895 0.7500 0.0000 1 Te Te1 4 0.1251 0.0613 0.2500 1 F F2 8 0.0275 0.6877 0.1261 1 F F3 8 0.3782 0.5114 0.6267 1 F F4 4 0.3923 0.2099 0.2500 1 ]
5.21239500115072
Ricci_MP
KTeF5
14.5264
14.5454
14.5144
14.4519
mp-4648
1
670558488997346.0
807304488647915.9
794582617898851.9
705855414028116.1
data_[K4Te4F20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Te 2.1000 1.4000 1.2933 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [4.9171] _cell_length_b [9.4324] _cell_length_c [11.5019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [KTeF5] _chemical_formula_sum '[K4 Te4 F20]' _cell_volume [533.4567] _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 0.4895 0.7500 0.0000 1 Te Te1 4 0.1251 0.0613 0.2500 1 F F2 8 0.0275 0.6877 0.1261 1 F F3 8 0.3782 0.5114 0.6267 1 F F4 4 0.3923 0.2099 0.2500 1 ]
5.21239500115072
Ricci_MP
KTeF5
14.8264
14.907
14.9001
14.8487