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ricci_pf

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1
Material ID
string
dope_type
string
pf_at_300K
string
pf_at_500K
string
pf_at_700K
string
pf_at_1000K
string
CIF
string
gap
string
Database
string
Reduced Formula
string
norm_pf_at_300K
string
norm_pf_at_500K
string
norm_pf_at_700K
string
norm_pf_at_1000K
string
mp-3217
0
220699729679418.25
174985337152902.88
109583944926907.6
37739798667326.24
data_[U2Se2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8628] _cell_length_b [3.8628] _cell_length_c [7.0983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [USeO] _chemical_formula_sum '[U2 Se2 O2]' _cell_volume [105.9177] _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 0.5000 0.8157 1 Se Se1 2 0.0000 0.5000 0.3699 1 O O2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
USeO
14.3438
14.243
14.0397
13.5768
mp-3217
1
212002961315049.0
170628076381714.28
107039241017677.56
36434315565917.56
data_[U2Se2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Se 2.5500 1.1500 1.0133 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.8628] _cell_length_b [3.8628] _cell_length_c [7.0983] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [USeO] _chemical_formula_sum '[U2 Se2 O2]' _cell_volume [105.9177] _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 0.5000 0.8157 1 Se Se1 2 0.0000 0.5000 0.3699 1 O O2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
USeO
14.3263
14.2321
14.0295
13.5615
mp-3219
0
30147480419649.72
56816379262620.34
87932596233945.98
175820092167275.84
data_[Eu4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 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 [6.4867] _cell_length_b [7.0320] _cell_length_c [8.2003] _cell_angle_alpha [90.0000] _cell_angle_beta [126.1471] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [EuPO4] _chemical_formula_sum '[Eu4 P4 O16]' _cell_volume [302.0534] _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 [ Eu Eu0 4 0.1850 0.1570 0.2827 1 P P1 4 0.3068 0.6616 0.1955 1 O O2 4 0.1191 0.6671 0.6171 1 O O3 4 0.1877 0.5051 0.2491 1 O O4 4 0.3369 0.6016 0.0284 1 O O5 4 0.4160 0.2105 0.1249 1 ]
0.0
Ricci_MP
EuPO4
13.4793
13.7545
13.9441
14.2451
mp-3219
1
31812721268834.844
60327464940349.28
93162545909099.28
183245548608889.75
data_[Eu4P4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Eu 1.2000 1.8500 1.1985 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 [6.4867] _cell_length_b [7.0320] _cell_length_c [8.2003] _cell_angle_alpha [90.0000] _cell_angle_beta [126.1471] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [EuPO4] _chemical_formula_sum '[Eu4 P4 O16]' _cell_volume [302.0534] _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 [ Eu Eu0 4 0.1850 0.1570 0.2827 1 P P1 4 0.3068 0.6616 0.1955 1 O O2 4 0.1191 0.6671 0.6171 1 O O3 4 0.1877 0.5051 0.2491 1 O O4 4 0.3369 0.6016 0.0284 1 O O5 4 0.4160 0.2105 0.1249 1 ]
0.0
Ricci_MP
EuPO4
13.5026
13.7805
13.9692
14.263
mp-3222
0
43667663290147.664
26275314281042.645
22874135449652.387
16411556409547.203
data_[La12Ru4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [11.1983] _cell_length_b [7.5264] _cell_length_c [7.7020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [La3RuO7] _chemical_formula_sum '[La12 Ru4 O28]' _cell_volume [649.1473] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2207 0.3117 0.2500 1 La La1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.0000 0.5000 0.0000 1 O O3 16 0.1245 0.3166 0.5398 1 O O4 8 0.1305 0.0299 0.2500 1 O O5 4 0.0000 0.4206 0.2500 1 ]
0.0
Ricci_MP
La3RuO7
13.6402
13.4195
13.3593
13.2151
mp-3222
1
31181973710455.844
16669133795890.229
15787313478480.67
12358017926177.018
data_[La12Ru4O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [11.1983] _cell_length_b [7.5264] _cell_length_c [7.7020] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [La3RuO7] _chemical_formula_sum '[La12 Ru4 O28]' _cell_volume [649.1473] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.2207 0.3117 0.2500 1 La La1 4 0.0000 0.0000 0.0000 1 Ru Ru2 4 0.0000 0.5000 0.0000 1 O O3 16 0.1245 0.3166 0.5398 1 O O4 8 0.1305 0.0299 0.2500 1 O O5 4 0.0000 0.4206 0.2500 1 ]
0.0
Ricci_MP
La3RuO7
13.4939
13.2219
13.1983
13.0919
mp-3223
0
357662684384464.44
807247983809967.4
1197085967587992.5
1501550645205784.8
data_[Th1B2Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.5583] _cell_length_b [5.5583] _cell_length_c [3.0772] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [ThB2Ru3] _chemical_formula_sum '[Th1 B2 Ru3]' _cell_volume [82.3309] _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 [ Th Th0 1 0.0000 0.0000 0.0000 1 B B1 2 0.3333 0.6667 0.0000 1 Ru Ru2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
ThB2Ru3
14.5535
14.907
15.0781
15.1765
mp-3223
1
353645049837502.8
791708582934288.5
1177952696892019.0
1485083743719114.2
data_[Th1B2Ru3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 B 2.0400 0.8500 0.4100 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.5583] _cell_length_b [5.5583] _cell_length_c [3.0772] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [ThB2Ru3] _chemical_formula_sum '[Th1 B2 Ru3]' _cell_volume [82.3309] _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 [ Th Th0 1 0.0000 0.0000 0.0000 1 B B1 2 0.3333 0.6667 0.0000 1 Ru Ru2 3 0.0000 0.5000 0.5000 1 ]
0.0
Ricci_MP
ThB2Ru3
14.5486
14.8986
15.0711
15.1718
mp-3228
0
1738578447229392.8
2053690377206080.8
2117163024939664.0
2014969207055787.2
data_[Hg2S2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [6.6651] _cell_length_b [4.9300] _cell_length_c [4.9835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [HgSO4] _chemical_formula_sum '[Hg2 S2 O8]' _cell_volume [163.7521] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 2 0.0000 0.1764 0.2538 1 S S1 2 0.0000 0.6810 0.7394 1 O O2 4 0.1772 0.8196 0.6098 1 O O3 2 0.0000 0.3852 0.6803 1 O O4 2 0.0000 0.7147 0.0349 1 ]
1.35569835528906
Ricci_MP
HgSO4
15.2402
15.3125
15.3258
15.3043
mp-3228
1
193045696283354.03
494638300375115.2
864319112473252.0
1448847435217761.2
data_[Hg2S2O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hg 2.0000 1.5000 1.2450 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmn2_1] _cell_length_a [6.6651] _cell_length_b [4.9300] _cell_length_c [4.9835] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [31] _chemical_formula_structural [HgSO4] _chemical_formula_sum '[Hg2 S2 O8]' _cell_volume [163.7521] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hg Hg0 2 0.0000 0.1764 0.2538 1 S S1 2 0.0000 0.6810 0.7394 1 O O2 4 0.1772 0.8196 0.6098 1 O O3 2 0.0000 0.3852 0.6803 1 O O4 2 0.0000 0.7147 0.0349 1 ]
1.35569835528906
Ricci_MP
HgSO4
14.2857
14.6943
14.9367
15.161
mp-3236
0
1138713712547136.0
1639581241565832.2
1945409022820958.0
2233890107208212.8
data_[Pr2S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0205] _cell_length_b [4.0205] _cell_length_c [6.9013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pr2SO2] _chemical_formula_sum '[Pr2 S1 O2]' _cell_volume [96.6101] _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 [ Pr Pr0 2 0.3333 0.6667 0.2800 1 S S1 1 0.0000 0.0000 0.0000 1 O O2 2 0.3333 0.6667 0.6295 1 ]
2.88710061616214
Ricci_MP
Pr2SO2
15.0564
15.2147
15.289
15.3491
mp-3236
1
662745430758289.4
1295134761661412.2
1846625796511428.8
2478724854491776.5
data_[Pr2S1O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-3m1] _cell_length_a [4.0205] _cell_length_b [4.0205] _cell_length_c [6.9013] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [164] _chemical_formula_structural [Pr2SO2] _chemical_formula_sum '[Pr2 S1 O2]' _cell_volume [96.6101] _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 [ Pr Pr0 2 0.3333 0.6667 0.2800 1 S S1 1 0.0000 0.0000 0.0000 1 O O2 2 0.3333 0.6667 0.6295 1 ]
2.88710061616214
Ricci_MP
Pr2SO2
14.8213
15.1123
15.2664
15.3942
mp-3237
0
385153531346987.0
325078986735898.0
259012261838486.72
171892191695123.75
data_[Na4Cu2F8] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [3.3543] _cell_length_b [9.3954] _cell_length_c [5.7028] _cell_angle_alpha [90.0000] _cell_angle_beta [93.2999] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na2CuF4] _chemical_formula_sum '[Na4 Cu2 F8]' _cell_volume [179.4255] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.4814 0.1822 0.5834 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 F F2 4 0.0116 0.6908 0.6241 1 F F3 4 0.4164 0.0498 0.2376 1 ]
0.8826964753426101
Ricci_MP
Na2CuF4
14.5856
14.512
14.4133
14.2353
mp-3237
1
261816472239522.0
202834097007122.84
153857036716631.8
69417675047422.055
data_[Na4Cu2F8] 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 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [P2_1/c] _cell_length_a [3.3543] _cell_length_b [9.3954] _cell_length_c [5.7028] _cell_angle_alpha [90.0000] _cell_angle_beta [93.2999] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [14] _chemical_formula_structural [Na2CuF4] _chemical_formula_sum '[Na4 Cu2 F8]' _cell_volume [179.4255] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.4814 0.1822 0.5834 1 Cu Cu1 2 0.0000 0.0000 0.0000 1 F F2 4 0.0116 0.6908 0.6241 1 F F3 4 0.4164 0.0498 0.2376 1 ]
0.8826964753426101
Ricci_MP
Na2CuF4
14.418
14.3071
14.1871
13.8415
mp-3241
0
10609772768122.691
22786986963299.758
36677323952557.234
58828058401637.19
data_[Sr2Cu4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2815] _cell_length_b [4.2815] _cell_length_c [10.3019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(CuGe)2] _chemical_formula_sum '[Sr2 Cu4 Ge4]' _cell_volume [188.8475] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3734 1 ]
0.0
Ricci_MP
Sr(CuGe)2
13.0257
13.3577
13.5644
13.7696
mp-3241
1
10528337343620.912
25522055246807.2
41975303905728.54
69580609651405.38
data_[Sr2Cu4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2815] _cell_length_b [4.2815] _cell_length_c [10.3019] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(CuGe)2] _chemical_formula_sum '[Sr2 Cu4 Ge4]' _cell_volume [188.8475] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Cu Cu1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3734 1 ]
0.0
Ricci_MP
Sr(CuGe)2
13.0224
13.4069
13.623
13.8425
mp-3245
0
800686589433410.4
1343237418211975.0
1663550332738715.2
1667679982720955.2
data_[Sn2P14Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.3909] _cell_length_b [11.1463] _cell_length_c [6.5205] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8259] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SnP7Au3] _chemical_formula_sum '[Sn2 P14 Au6]' _cell_volume [439.6348] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 2 0.3113 0.7500 0.0404 1 P P1 4 0.1644 0.0787 0.8352 1 P P2 4 0.2002 0.5884 0.2895 1 P P3 4 0.2798 0.0916 0.1951 1 P P4 2 0.2613 0.2500 0.7168 1 Au Au5 4 0.3155 0.5979 0.6869 1 Au Au6 2 0.0733 0.2500 0.3189 1 ]
0.0
Ricci_MP
SnP7Au3
14.9035
15.1282
15.221
15.2221
mp-3245
1
330982632405867.06
648191659638144.1
853988727457470.4
1073605732737739.6
data_[Sn2P14Au6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sn 1.9600 1.4500 0.8300 P 2.1900 1.0000 0.5500 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [6.3909] _cell_length_b [11.1463] _cell_length_c [6.5205] _cell_angle_alpha [90.0000] _cell_angle_beta [108.8259] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [SnP7Au3] _chemical_formula_sum '[Sn2 P14 Au6]' _cell_volume [439.6348] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sn Sn0 2 0.3113 0.7500 0.0404 1 P P1 4 0.1644 0.0787 0.8352 1 P P2 4 0.2002 0.5884 0.2895 1 P P3 4 0.2798 0.0916 0.1951 1 P P4 2 0.2613 0.2500 0.7168 1 Au Au5 4 0.3155 0.5979 0.6869 1 Au Au6 2 0.0733 0.2500 0.3189 1 ]
0.0
Ricci_MP
SnP7Au3
14.5198
14.8117
14.9315
15.0308
mp-3247
0
2271989910753042.5
2796735622041512.0
2982010563684061.0
3024287300262800.0
data_[Cs8Ti4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [12.7926] _cell_length_b [9.1494] _cell_length_c [6.5885] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Cs2TiS3] _chemical_formula_sum '[Cs8 Ti4 S12]' _cell_volume [771.1541] _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 [ Cs Cs0 8 0.1562 0.1616 0.2500 1 Ti Ti1 4 0.0000 0.4218 0.7500 1 S S2 8 0.1265 0.5000 0.0000 1 S S3 4 0.0000 0.1769 0.7500 1 ]
1.27180565884868
Ricci_MP
Cs2TiS3
15.3564
15.4467
15.4745
15.4806
mp-3247
1
1451117902684094.0
1630465146845702.2
1676611592566572.8
1639360473358275.8
data_[Cs8Ti4S12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Ti 1.5400 1.4000 0.8517 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [12.7926] _cell_length_b [9.1494] _cell_length_c [6.5885] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Cs2TiS3] _chemical_formula_sum '[Cs8 Ti4 S12]' _cell_volume [771.1541] _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 [ Cs Cs0 8 0.1562 0.1616 0.2500 1 Ti Ti1 4 0.0000 0.4218 0.7500 1 S S2 8 0.1265 0.5000 0.0000 1 S S3 4 0.0000 0.1769 0.7500 1 ]
1.27180565884868
Ricci_MP
Cs2TiS3
15.1617
15.2123
15.2244
15.2147
mp-3248
0
962829148862218.4
1448635095749017.2
1641335570787921.8
1672339373264046.8
data_[Tb4As4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.1840] _cell_length_b [7.1840] _cell_length_c [6.3801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [TbAsO4] _chemical_formula_sum '[Tb4 As4 O16]' _cell_volume [329.2714] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 O O2 16 0.0000 0.1810 0.8236 1 ]
3.64650231123509
Ricci_MP
TbAsO4
14.9835
15.161
15.2152
15.2233
mp-3248
1
221672329102224.47
549239120295618.8
943473661624487.4
1607667950694352.8
data_[Tb4As4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 As 2.1800 1.1500 0.6600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [7.1840] _cell_length_b [7.1840] _cell_length_c [6.3801] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [TbAsO4] _chemical_formula_sum '[Tb4 As4 O16]' _cell_volume [329.2714] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 4 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 O O2 16 0.0000 0.1810 0.8236 1 ]
3.64650231123509
Ricci_MP
TbAsO4
14.3457
14.7398
14.9747
15.2062
mp-3250
0
122443384530623.8
287316154787956.5
447542942540340.2
676477011852782.9
data_[Ni4Sb2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.9383] _cell_length_b [3.9383] _cell_length_c [15.8392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ni2SbTe2] _chemical_formula_sum '[Ni4 Sb2 Te4]' _cell_volume [212.7597] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0000 0.0000 0.1665 1 Sb Sb1 2 0.3333 0.6667 0.2500 1 Te Te2 4 0.3333 0.6667 0.5902 1 ]
0.0
Ricci_MP
Ni2SbTe2
14.0879
14.4584
14.6508
14.8303
mp-3250
1
129127694224278.0
290932699793771.0
446820843153103.5
672806951574981.5
data_[Ni4Sb2Te4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Sb 2.0500 1.4500 0.8300 Te 2.1000 1.4000 1.2933 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [3.9383] _cell_length_b [3.9383] _cell_length_c [15.8392] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Ni2SbTe2] _chemical_formula_sum '[Ni4 Sb2 Te4]' _cell_volume [212.7597] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 4 0.0000 0.0000 0.1665 1 Sb Sb1 2 0.3333 0.6667 0.2500 1 Te Te2 4 0.3333 0.6667 0.5902 1 ]
0.0
Ricci_MP
Ni2SbTe2
14.111
14.4638
14.6501
14.8279
mp-3252
0
1545637732452434.8
1994754331668254.8
2095313730768872.8
1971682092985962.0
data_[Sr2Te6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/m] _cell_length_a [6.9643] _cell_length_b [6.9643] _cell_length_c [6.8582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [84] _chemical_formula_structural [SrTe3O8] _chemical_formula_sum '[Sr2 Te6 O16]' _cell_volume [332.6369] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.2500 1 Te Te1 4 0.2152 0.4343 0.0000 1 Te Te2 2 0.0000 0.5000 0.5000 1 O O3 8 0.1880 0.4122 0.3060 1 O O4 4 0.0462 0.6776 0.0000 1 O O5 4 0.1171 0.7569 0.5000 1 ]
2.2480004491342505
Ricci_MP
SrTe3O8
15.1891
15.2999
15.3212
15.2948
mp-3252
1
1218086257706826.5
2331275800320225.0
3113029502485800.0
3746850637366039.0
data_[Sr2Te6O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Te 2.1000 1.4000 1.2933 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/m] _cell_length_a [6.9643] _cell_length_b [6.9643] _cell_length_c [6.8582] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [84] _chemical_formula_structural [SrTe3O8] _chemical_formula_sum '[Sr2 Te6 O16]' _cell_volume [332.6369] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.2500 1 Te Te1 4 0.2152 0.4343 0.0000 1 Te Te2 2 0.0000 0.5000 0.5000 1 O O3 8 0.1880 0.4122 0.3060 1 O O4 4 0.0462 0.6776 0.0000 1 O O5 4 0.1171 0.7569 0.5000 1 ]
2.2480004491342505
Ricci_MP
SrTe3O8
15.0857
15.3676
15.4932
15.5737
mp-3255
0
59968042967724.95
122946138057400.02
243439962236647.7
453468473701696.2
data_[Sr2Cu4O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.9748] _cell_length_b [11.5723] _cell_length_c [3.5634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [SrCu2O3] _chemical_formula_sum '[Sr2 Cu4 O6]' _cell_volume [163.9074] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.5169 1 Cu Cu1 4 0.0000 0.3350 0.9876 1 O O2 4 0.0000 0.1702 0.0089 1 O O3 2 0.0000 0.5000 0.9677 1 ]
0.0
Ricci_MP
SrCu2O3
13.7779
14.0897
14.3864
14.6565
mp-3255
1
78831263451262.3
132771615573479.31
258451523092348.47
477054800563715.3
data_[Sr2Cu4O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pmmn] _cell_length_a [3.9748] _cell_length_b [11.5723] _cell_length_c [3.5634] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [59] _chemical_formula_structural [SrCu2O3] _chemical_formula_sum '[Sr2 Cu4 O6]' _cell_volume [163.9074] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.5169 1 Cu Cu1 4 0.0000 0.3350 0.9876 1 O O2 4 0.0000 0.1702 0.0089 1 O O3 2 0.0000 0.5000 0.9677 1 ]
0.0
Ricci_MP
SrCu2O3
13.8967
14.1231
14.4124
14.6786
mp-3257
0
891876058190181.4
972621931547881.2
911395011810037.0
791677201287534.0
data_[K8Au8Se40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [9.3394] _cell_length_b [11.4192] _cell_length_c [16.7271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [KAuSe5] _chemical_formula_sum '[K8 Au8 Se40]' _cell_volume [1783.9271] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 K K1 4 0.0000 0.5000 0.2500 1 Au Au2 8 0.0000 0.1311 0.2500 1 Se Se3 16 0.2004 0.1258 0.3450 1 Se Se4 16 0.2278 0.3261 0.3848 1 Se Se5 8 0.0819 0.6450 0.0000 1 ]
1.03010054171223
Ricci_MP
KAuSe5
14.9503
14.9879
14.9597
14.8985
mp-3257
1
1361759520771366.8
2002954435912788.8
2404064047899765.0
2699371535629316.0
data_[K8Au8Se40] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 Au 2.5400 1.3500 1.0700 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [9.3394] _cell_length_b [11.4192] _cell_length_c [16.7271] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [KAuSe5] _chemical_formula_sum '[K8 Au8 Se40]' _cell_volume [1783.9271] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.0000 1 K K1 4 0.0000 0.5000 0.2500 1 Au Au2 8 0.0000 0.1311 0.2500 1 Se Se3 16 0.2004 0.1258 0.3450 1 Se Se4 16 0.2278 0.3261 0.3848 1 Se Se5 8 0.0819 0.6450 0.0000 1 ]
1.03010054171223
Ricci_MP
KAuSe5
15.1341
15.3017
15.3809
15.4313
mp-3258
0
146861264623179.22
105642686035144.31
41309265931361.35
15806976924406.188
data_[Ca12Ru8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [19.6161] _cell_length_b [5.4284] _cell_length_c [5.6384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ca3Ru2O7] _chemical_formula_sum '[Ca12 Ru8 O28]' _cell_volume [600.4028] _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 8 0.1886 0.2572 0.1897 1 Ca Ca1 4 0.0000 0.2676 0.3113 1 Ru Ru2 8 0.0990 0.2475 0.7490 1 O O3 8 0.0797 0.4459 0.0504 1 O O4 8 0.1192 0.0506 0.4548 1 O O5 8 0.1990 0.3253 0.7737 1 O O6 4 0.0000 0.1567 0.7255 1 ]
0.0
Ricci_MP
Ca3Ru2O7
14.1669
14.0238
13.616
13.1988
mp-3258
1
150820244614175.8
102833420489202.72
39028716550961.664
17072452821449.502
data_[Ca12Ru8O28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Ru 2.2000 1.3000 0.6610 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [19.6161] _cell_length_b [5.4284] _cell_length_c [5.6384] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Ca3Ru2O7] _chemical_formula_sum '[Ca12 Ru8 O28]' _cell_volume [600.4028] _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 8 0.1886 0.2572 0.1897 1 Ca Ca1 4 0.0000 0.2676 0.3113 1 Ru Ru2 8 0.0990 0.2475 0.7490 1 O O3 8 0.0797 0.4459 0.0504 1 O O4 8 0.1192 0.0506 0.4548 1 O O5 8 0.1990 0.3253 0.7737 1 O O6 4 0.0000 0.1567 0.7255 1 ]
0.0
Ricci_MP
Ca3Ru2O7
14.1785
14.0121
13.5914
13.2323
mp-3263
0
131907224756316.44
221323735007647.5
272362786220091.88
348325436026997.44
data_[U2S2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7915] _cell_length_b [3.7915] _cell_length_c [6.7479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [USO] _chemical_formula_sum '[U2 S2 O2]' _cell_volume [97.0037] _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 0.5000 0.7995 1 S S1 2 0.0000 0.5000 0.3660 1 O O2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
USO
14.1203
14.345
14.4351
14.542
mp-3263
1
130407431551093.52
220106473828659.88
270435852161633.0
344340839904860.3
data_[U2S2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.7915] _cell_length_b [3.7915] _cell_length_c [6.7479] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [USO] _chemical_formula_sum '[U2 S2 O2]' _cell_volume [97.0037] _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 0.5000 0.7995 1 S S1 2 0.0000 0.5000 0.3660 1 O O2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
USO
14.1153
14.3426
14.4321
14.537
mp-3264
0
93818687494133.4
224634133194550.75
352797707521813.25
456977266905880.8
data_[Th2Ni4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1809] _cell_length_b [4.1809] _cell_length_c [9.7356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Th(NiGe)2] _chemical_formula_sum '[Th2 Ni4 Ge4]' _cell_volume [170.1785] _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 Ni Ni1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3681 1 ]
0.0
Ricci_MP
Th(NiGe)2
13.9723
14.3515
14.5475
14.6599
mp-3264
1
87239145589222.39
210335043986185.56
331354621295041.6
429414280797012.8
data_[Th2Ni4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1809] _cell_length_b [4.1809] _cell_length_c [9.7356] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Th(NiGe)2] _chemical_formula_sum '[Th2 Ni4 Ge4]' _cell_volume [170.1785] _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 Ni Ni1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3681 1 ]
0.0
Ricci_MP
Th(NiGe)2
13.9407
14.3229
14.5203
14.6329
mp-3269
0
417671969435413.8
395512007136224.25
353943094969378.3
308724510901939.6
data_[Na4Th8F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Th 1.3000 1.8000 1.0800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [8.8659] _cell_length_b [8.8659] _cell_length_c [8.6992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [NaTh2F9] _chemical_formula_sum '[Na4 Th8 F36]' _cell_volume [683.7856] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.5000 0.0000 1 Th Th1 8 0.1850 0.1850 0.8064 1 F F2 16 0.0514 0.6972 0.6983 1 F F3 8 0.0000 0.2391 0.0000 1 F F4 8 0.2118 0.2118 0.5493 1 F F5 4 0.0000 0.0000 0.2251 1 ]
6.25329846225537
Ricci_MP
NaTh2F9
14.6208
14.5972
14.5489
14.4896
mp-3269
1
385206084997327.1
331321575326088.4
267650509461815.84
201671750991268.1
data_[Na4Th8F36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Th 1.3000 1.8000 1.0800 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [I-42m] _cell_length_a [8.8659] _cell_length_b [8.8659] _cell_length_c [8.6992] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [121] _chemical_formula_structural [NaTh2F9] _chemical_formula_sum '[Na4 Th8 F36]' _cell_volume [683.7856] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.5000 0.0000 1 Th Th1 8 0.1850 0.1850 0.8064 1 F F2 16 0.0514 0.6972 0.6983 1 F F3 8 0.0000 0.2391 0.0000 1 F F4 8 0.2118 0.2118 0.5493 1 F F5 4 0.0000 0.0000 0.2251 1 ]
6.25329846225537
Ricci_MP
NaTh2F9
14.5857
14.5202
14.4276
14.3046
mp-3273
0
439764425500783.2
400231573532928.06
367170674023165.9
332268113229414.7
data_[Si15P18O75] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.9801] _cell_length_b [7.9801] _cell_length_c [24.3280] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Si5P6O25] _chemical_formula_sum '[Si15 P18 O75]' _cell_volume [1341.6946] _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 [ Si Si0 6 0.0000 0.0000 0.1808 1 Si Si1 6 0.0000 0.0000 0.4340 1 Si Si2 3 0.0000 0.0000 0.0000 1 P P3 18 0.0181 0.7332 0.9076 1 O O4 18 0.0136 0.1975 0.4097 1 O O5 18 0.0637 0.8553 0.9593 1 O O6 18 0.0747 0.2040 0.7770 1 O O7 18 0.0788 0.2116 0.1383 1 O O8 3 -0.0000 0.0000 0.5000 1 ]
5.59309586704405
Ricci_MP
Si5P6O25
14.6432
14.6023
14.5649
14.5215
mp-3273
1
271303518857719.84
641119957100794.6
1045724571431600.6
1616184435295542.2
data_[Si15P18O75] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Si 1.9000 1.1000 0.5400 P 2.1900 1.0000 0.5500 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3] _cell_length_a [7.9801] _cell_length_b [7.9801] _cell_length_c [24.3280] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [148] _chemical_formula_structural [Si5P6O25] _chemical_formula_sum '[Si15 P18 O75]' _cell_volume [1341.6946] _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 [ Si Si0 6 0.0000 0.0000 0.1808 1 Si Si1 6 0.0000 0.0000 0.4340 1 Si Si2 3 0.0000 0.0000 0.0000 1 P P3 18 0.0181 0.7332 0.9076 1 O O4 18 0.0136 0.1975 0.4097 1 O O5 18 0.0637 0.8553 0.9593 1 O O6 18 0.0747 0.2040 0.7770 1 O O7 18 0.0788 0.2116 0.1383 1 O O8 3 -0.0000 0.0000 0.5000 1 ]
5.59309586704405
Ricci_MP
Si5P6O25
14.4335
14.8069
15.0194
15.2085
mp-3274
0
431922509550325.8
922427455037367.4
1549910779836401.0
2589679554103556.0
data_[Ni2Ge2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.6352] _cell_length_b [3.6352] _cell_length_c [6.3084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NiGePd] _chemical_formula_sum '[Ni2 Ge2 Pd2]' _cell_volume [83.3644] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.0000 0.0000 0.0000 1 Ge Ge1 2 0.0000 0.5000 0.7548 1 Pd Pd2 2 0.0000 0.5000 0.3606 1 ]
0.0
Ricci_MP
NiGePd
14.6354
14.9649
15.1903
15.4132
mp-3274
1
375050449525084.06
926809169377604.4
1654890303369419.0
2905072341894428.5
data_[Ni2Ge2Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.6352] _cell_length_b [3.6352] _cell_length_c [6.3084] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [NiGePd] _chemical_formula_sum '[Ni2 Ge2 Pd2]' _cell_volume [83.3644] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ni Ni0 2 0.0000 0.0000 0.0000 1 Ge Ge1 2 0.0000 0.5000 0.7548 1 Pd Pd2 2 0.0000 0.5000 0.3606 1 ]
0.0
Ricci_MP
NiGePd
14.5741
14.967
15.2188
15.4632
mp-3275
0
80715166906484.8
230277119571106.9
433120144523386.56
678618971904913.1
data_[Pr4Fe4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1281] _cell_length_b [17.0614] _cell_length_c [4.0333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PrFeSi2] _chemical_formula_sum '[Pr4 Fe4 Si8]' _cell_volume [284.0676] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.1074 0.2500 1 Fe Fe1 4 0.0000 0.2503 0.7500 1 Si Si2 4 0.0000 0.3100 0.2500 1 Si Si3 4 0.0000 0.4621 0.2500 1 ]
0.0
Ricci_MP
PrFeSi2
13.907
14.3623
14.6366
14.8316
mp-3275
1
76224301936299.27
215449385640111.84
409178637179926.2
642141968662669.8
data_[Pr4Fe4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Pr 1.1300 1.8500 1.0600 Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.1281] _cell_length_b [17.0614] _cell_length_c [4.0333] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [PrFeSi2] _chemical_formula_sum '[Pr4 Fe4 Si8]' _cell_volume [284.0676] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Pr Pr0 4 0.0000 0.1074 0.2500 1 Fe Fe1 4 0.0000 0.2503 0.7500 1 Si Si2 4 0.0000 0.3100 0.2500 1 Si Si3 4 0.0000 0.4621 0.2500 1 ]
0.0
Ricci_MP
PrFeSi2
13.8821
14.3333
14.6119
14.8076
mp-3276
0
31083725086177.02
62937681356005.98
89190282715076.48
120011905721269.2
data_[Nb16Cr8Si20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.8928] _cell_length_b [16.2939] _cell_length_c [4.9587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Nb4Cr2Si5] _chemical_formula_sum '[Nb16 Cr8 Si20]' _cell_volume [637.7069] _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 0.1136 0.8566 0.0000 1 Nb Nb1 8 0.2442 0.5636 0.0000 1 Cr Cr2 8 0.0000 0.3065 0.2500 1 Si Si3 8 0.0821 0.5704 0.5000 1 Si Si4 8 0.2061 0.2179 0.0000 1 Si Si5 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
Nb4Cr2Si5
13.4925
13.7989
13.9503
14.0792
mp-3276
1
32451279351860.44
63528848915184.06
88653236695722.8
117574715040478.52
data_[Nb16Cr8Si20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Cr 1.6600 1.4000 0.9400 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Ibam] _cell_length_a [7.8928] _cell_length_b [16.2939] _cell_length_c [4.9587] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [72] _chemical_formula_structural [Nb4Cr2Si5] _chemical_formula_sum '[Nb16 Cr8 Si20]' _cell_volume [637.7069] _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 0.1136 0.8566 0.0000 1 Nb Nb1 8 0.2442 0.5636 0.0000 1 Cr Cr2 8 0.0000 0.3065 0.2500 1 Si Si3 8 0.0821 0.5704 0.5000 1 Si Si4 8 0.2061 0.2179 0.0000 1 Si Si5 4 0.0000 0.0000 0.2500 1 ]
0.0
Ricci_MP
Nb4Cr2Si5
13.5112
13.803
13.9477
14.0703
mp-3281
0
332977231092516.1
321262253487557.06
307719861864773.2
294263269570851.94
data_[Al20B4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.7309] _cell_length_b [15.1570] _cell_length_c [7.7657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Al5BO9] _chemical_formula_sum '[Al20 B4 O36]' _cell_volume [674.5533] _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 [ Al Al0 8 0.2480 0.3841 0.4998 1 Al Al1 4 0.0000 0.2554 0.1849 1 Al Al2 4 0.0000 0.2966 0.8337 1 Al Al3 4 0.0000 0.4435 0.1832 1 B B4 4 0.0000 0.0156 0.7208 1 O O5 8 0.2099 0.0481 0.7848 1 O O6 8 0.2427 0.3097 0.7004 1 O O7 4 0.0000 0.0464 0.0931 1 O O8 4 0.0000 0.1911 0.9359 1 O O9 4 0.0000 0.3307 0.3682 1 O O10 4 0.0000 0.3517 0.0372 1 O O11 4 0.0000 0.4546 0.5718 1 ]
4.93610421512821
Ricci_MP
Al5BO9
14.5224
14.5069
14.4882
14.4687
mp-3281
1
240568048873487.2
593166918249477.6
999421749881662.0
1616980796717180.8
data_[Al20B4O36] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 B 2.0400 0.8500 0.4100 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Cmc2_1] _cell_length_a [5.7309] _cell_length_b [15.1570] _cell_length_c [7.7657] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [36] _chemical_formula_structural [Al5BO9] _chemical_formula_sum '[Al20 B4 O36]' _cell_volume [674.5533] _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 [ Al Al0 8 0.2480 0.3841 0.4998 1 Al Al1 4 0.0000 0.2554 0.1849 1 Al Al2 4 0.0000 0.2966 0.8337 1 Al Al3 4 0.0000 0.4435 0.1832 1 B B4 4 0.0000 0.0156 0.7208 1 O O5 8 0.2099 0.0481 0.7848 1 O O6 8 0.2427 0.3097 0.7004 1 O O7 4 0.0000 0.0464 0.0931 1 O O8 4 0.0000 0.1911 0.9359 1 O O9 4 0.0000 0.3307 0.3682 1 O O10 4 0.0000 0.3517 0.0372 1 O O11 4 0.0000 0.4546 0.5718 1 ]
4.93610421512821
Ricci_MP
Al5BO9
14.3812
14.7732
14.9997
15.2087
mp-3283
0
445038390517443.75
452532074764416.8
420360580813040.5
368369571138888.94
data_[Rb4Nb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1807] _cell_length_b [8.6202] _cell_length_c [9.1666] _cell_angle_alpha [115.0416] _cell_angle_beta [93.4835] _cell_angle_gamma [94.4801] _symmetry_Int_Tables_number [2] _chemical_formula_structural [RbNbO3] _chemical_formula_sum '[Rb4 Nb4 O12]' _cell_volume [367.7563] _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 2 0.0903 0.7975 0.4034 1 Rb Rb1 1 0.5000 0.5000 0.0000 1 Rb Rb2 1 0.5000 0.5000 0.5000 1 Nb Nb3 2 0.0022 0.2165 0.1449 1 Nb Nb4 2 0.4744 0.9885 0.1852 1 O O5 2 0.1498 0.4393 0.2320 1 O O6 2 0.2059 0.1255 0.2951 1 O O7 2 0.2198 0.7836 0.0391 1 O O8 2 0.2626 0.0758 0.9917 1 O O9 2 0.2819 0.7815 0.7255 1 O O10 2 0.4031 0.1085 0.6868 1 ]
3.30709472034931
Ricci_MP
RbNbO3
14.6484
14.6556
14.6236
14.5663
mp-3283
1
333517894644106.2
365315424170484.8
375017729321779.75
357084463612802.56
data_[Rb4Nb4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rb 0.8200 2.3500 1.6600 Nb 1.6000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [5.1807] _cell_length_b [8.6202] _cell_length_c [9.1666] _cell_angle_alpha [115.0416] _cell_angle_beta [93.4835] _cell_angle_gamma [94.4801] _symmetry_Int_Tables_number [2] _chemical_formula_structural [RbNbO3] _chemical_formula_sum '[Rb4 Nb4 O12]' _cell_volume [367.7563] _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 2 0.0903 0.7975 0.4034 1 Rb Rb1 1 0.5000 0.5000 0.0000 1 Rb Rb2 1 0.5000 0.5000 0.5000 1 Nb Nb3 2 0.0022 0.2165 0.1449 1 Nb Nb4 2 0.4744 0.9885 0.1852 1 O O5 2 0.1498 0.4393 0.2320 1 O O6 2 0.2059 0.1255 0.2951 1 O O7 2 0.2198 0.7836 0.0391 1 O O8 2 0.2626 0.0758 0.9917 1 O O9 2 0.2819 0.7815 0.7255 1 O O10 2 0.4031 0.1085 0.6868 1 ]
3.30709472034931
Ricci_MP
RbNbO3
14.5231
14.5627
14.5741
14.5528
mp-3284
0
465139884515472.3
1667841873603499.2
3683246964159257.5
7525181827572163.0
data_[Ce4Si8Pt4] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2693] _cell_length_b [16.6610] _cell_length_c [4.2470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CeSi2Pt] _chemical_formula_sum '[Ce4 Si8 Pt4]' _cell_volume [302.0950] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.3964 0.2500 1 Si Si1 4 0.0000 0.0345 0.2500 1 Si Si2 4 0.0000 0.2507 0.7500 1 Pt Pt3 4 0.0000 0.1790 0.2500 1 ]
0.0
Ricci_MP
CeSi2Pt
14.6676
15.2222
15.5662
15.8765
mp-3284
1
464143005701154.06
1648208905985339.8
3647382149632294.5
7482324197494354.0
data_[Ce4Si8Pt4] 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 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.2693] _cell_length_b [16.6610] _cell_length_c [4.2470] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [CeSi2Pt] _chemical_formula_sum '[Ce4 Si8 Pt4]' _cell_volume [302.0950] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 4 0.0000 0.3964 0.2500 1 Si Si1 4 0.0000 0.0345 0.2500 1 Si Si2 4 0.0000 0.2507 0.7500 1 Pt Pt3 4 0.0000 0.1790 0.2500 1 ]
0.0
Ricci_MP
CeSi2Pt
14.6667
15.217
15.562
15.874
mp-3285
0
773714747271128.9
879896750304920.0
869277181317546.5
798572004142921.5
data_[Na12Ta24O66] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.2740] _cell_length_b [6.2740] _cell_length_c [37.0531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Na2Ta4O11] _chemical_formula_sum '[Na12 Ta24 O66]' _cell_volume [1263.1103] _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 [ Na Na0 12 0.0000 0.0000 0.1655 1 Ta Ta1 18 0.0000 0.3627 0.7500 1 Ta Ta2 6 0.0000 0.0000 0.0000 1 O O3 36 0.0314 0.7549 0.5308 1 O O4 18 0.0000 0.2472 0.2500 1 O O5 12 0.0000 0.0000 0.0939 1 ]
3.4658051167127604
Ricci_MP
Na2Ta4O11
14.8886
14.9444
14.9392
14.9023
mp-3285
1
1428045856431241.2
1521302028451762.8
1474521437013311.0
1352402321859448.0
data_[Na12Ta24O66] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ta 1.5000 1.4500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [6.2740] _cell_length_b [6.2740] _cell_length_c [37.0531] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [Na2Ta4O11] _chemical_formula_sum '[Na12 Ta24 O66]' _cell_volume [1263.1103] _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 [ Na Na0 12 0.0000 0.0000 0.1655 1 Ta Ta1 18 0.0000 0.3627 0.7500 1 Ta Ta2 6 0.0000 0.0000 0.0000 1 O O3 36 0.0314 0.7549 0.5308 1 O O4 18 0.0000 0.2472 0.2500 1 O O5 12 0.0000 0.0000 0.0939 1 ]
3.4658051167127604
Ricci_MP
Na2Ta4O11
15.1547
15.1822
15.1687
15.1311
mp-3286
0
2540917118799567.0
5920987122721515.0
9093052996828498.0
1.3356914340739722e+16
data_[Ce2Al4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2032] _cell_length_b [4.2032] _cell_length_c [10.9294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(AlZn)2] _chemical_formula_sum '[Ce2 Al4 Zn4]' _cell_volume [193.0888] _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 Al Al1 4 0.0000 0.5000 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.3882 1 ]
0.0
Ricci_MP
Ce(AlZn)2
15.405
15.7724
15.9587
16.1257
mp-3286
1
2530908462369251.0
5905419766831160.0
9077054140936548.0
1.3347324238050784e+16
data_[Ce2Al4Zn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.2032] _cell_length_b [4.2032] _cell_length_c [10.9294] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(AlZn)2] _chemical_formula_sum '[Ce2 Al4 Zn4]' _cell_volume [193.0888] _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 Al Al1 4 0.0000 0.5000 0.2500 1 Zn Zn2 4 0.0000 0.0000 0.3882 1 ]
0.0
Ricci_MP
Ce(AlZn)2
15.4033
15.7713
15.9579
16.1254
mp-3288
0
454111403209761.8
495902930256806.0
462880308626173.6
390104114036057.7
data_[Cs3N3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [6.0764] _cell_length_b [6.0764] _cell_length_c [8.0962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [152] _chemical_formula_structural [CsNO2] _chemical_formula_sum '[Cs3 N3 O6]' _cell_volume [258.8809] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 3 0.0000 0.6906 0.6667 1 N N1 3 0.0000 0.6914 0.1667 1 O O2 6 0.1019 0.6300 0.2817 1 ]
2.34260082512354
Ricci_MP
CsNO2
14.6572
14.6954
14.6655
14.5912
mp-3288
1
409580480718805.6
353480227308433.44
323004946995071.2
283469975193790.75
data_[Cs3N3O6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 N 3.0400 0.6500 0.6300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P3_121] _cell_length_a [6.0764] _cell_length_b [6.0764] _cell_length_c [8.0962] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [152] _chemical_formula_structural [CsNO2] _chemical_formula_sum '[Cs3 N3 O6]' _cell_volume [258.8809] _cell_formula_units_Z [3] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 3 0.0000 0.6906 0.6667 1 N N1 3 0.0000 0.6914 0.1667 1 O O2 6 0.1019 0.6300 0.2817 1 ]
2.34260082512354
Ricci_MP
CsNO2
14.6123
14.5484
14.5092
14.4525
mp-3291
0
248448457970847.7
315870263586169.7
322739397179209.44
399217002881988.3
data_[Ag2Te8Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [9.0679] _cell_length_b [4.5782] _cell_length_c [10.2757] _cell_angle_alpha [90.0000] _cell_angle_beta [123.9348] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [AgTe4Au] _chemical_formula_sum '[Ag2 Te8 Au2]' _cell_volume [353.9293] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.5000 0.4800 0.2500 1 Te Te1 4 0.1933 0.3995 0.4548 1 Te Te2 4 0.2968 0.0311 0.2949 1 Au Au3 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
AgTe4Au
14.3952
14.4995
14.5089
14.6012
mp-3291
1
258574899545349.5
473222963241850.56
575054907918125.9
591726642413999.2
data_[Ag2Te8Au2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ag 1.9300 1.6000 1.0867 Te 2.1000 1.4000 1.2933 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [P2/c] _cell_length_a [9.0679] _cell_length_b [4.5782] _cell_length_c [10.2757] _cell_angle_alpha [90.0000] _cell_angle_beta [123.9348] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [13] _chemical_formula_structural [AgTe4Au] _chemical_formula_sum '[Ag2 Te8 Au2]' _cell_volume [353.9293] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ag Ag0 2 0.5000 0.4800 0.2500 1 Te Te1 4 0.1933 0.3995 0.4548 1 Te Te2 4 0.2968 0.0311 0.2949 1 Au Au3 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
AgTe4Au
14.4126
14.6751
14.7597
14.7721
mp-3296
0
52367437836372.78
138450405690392.14
265229087427250.03
552028435964395.0
data_[Yb2Ge4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3419] _cell_length_b [4.3419] _cell_length_c [10.0875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Yb(GePd)2] _chemical_formula_sum '[Yb2 Ge4 Pd4]' _cell_volume [190.1708] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.0000 0.0000 0.0000 1 Ge Ge1 4 0.0000 0.0000 0.3765 1 Pd Pd2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Yb(GePd)2
13.7191
14.1413
14.4236
14.742
mp-3296
1
52015643395888.84
133975410855405.86
256916839337602.53
540056775679468.5
data_[Yb2Ge4Pd4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ge 2.0100 1.2500 0.7700 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.3419] _cell_length_b [4.3419] _cell_length_c [10.0875] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Yb(GePd)2] _chemical_formula_sum '[Yb2 Ge4 Pd4]' _cell_volume [190.1708] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 2 0.0000 0.0000 0.0000 1 Ge Ge1 4 0.0000 0.0000 0.3765 1 Pd Pd2 4 0.0000 0.5000 0.2500 1 ]
0.0
Ricci_MP
Yb(GePd)2
13.7161
14.127
14.4098
14.7324
mp-3297
0
971400158451967.6
1105113745004565.0
1107247894537984.6
1041069832349689.2
data_[Li20Zn8O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [9.8333] _cell_length_b [9.8333] _cell_length_c [4.7091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [137] _chemical_formula_structural [Li10Zn4O9] _chemical_formula_sum '[Li20 Zn8 O18]' _cell_volume [455.3469] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 16 0.1438 0.3124 0.2104 1 Li Li1 4 0.0000 0.5000 0.1691 1 Zn Zn2 8 0.0000 0.1619 0.7315 1 O O3 8 0.0000 0.3426 0.9295 1 O O4 8 0.1734 0.1734 0.5000 1 O O5 2 0.0000 0.0000 0.0000 1 ]
2.32899513319354
Ricci_MP
Li10Zn4O9
14.9874
15.0434
15.0442
15.0175
mp-3297
1
277061497142697.7
673107883694733.5
1097407209003311.6
1659087804622560.2
data_[Li20Zn8O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Li 0.9800 1.4500 0.9000 Zn 1.6500 1.3500 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/nmc] _cell_length_a [9.8333] _cell_length_b [9.8333] _cell_length_c [4.7091] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [137] _chemical_formula_structural [Li10Zn4O9] _chemical_formula_sum '[Li20 Zn8 O18]' _cell_volume [455.3469] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Li Li0 16 0.1438 0.3124 0.2104 1 Li Li1 4 0.0000 0.5000 0.1691 1 Zn Zn2 8 0.0000 0.1619 0.7315 1 O O3 8 0.0000 0.3426 0.9295 1 O O4 8 0.1734 0.1734 0.5000 1 O O5 2 0.0000 0.0000 0.0000 1 ]
2.32899513319354
Ricci_MP
Li10Zn4O9
14.4426
14.8281
15.0404
15.2199
mp-3299
0
1798892939881.4211
6254313093606.241
16886731040444.61
51118607121679.38
data_[Sr2Fe4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8186] _cell_length_b [3.8186] _cell_length_c [11.3781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(FeP)2] _chemical_formula_sum '[Sr2 Fe4 P4]' _cell_volume [165.9158] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.5000 0.2500 1 P P2 4 0.0000 0.0000 0.3459 1 ]
0.0
Ricci_MP
Sr(FeP)2
12.255
12.7962
13.2275
13.7086
mp-3299
1
1768588441705.8604
6489466228265.784
17762631899665.88
53443503682609.06
data_[Sr2Fe4P4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Fe 1.8300 1.4000 0.8525 P 2.1900 1.0000 0.5500 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.8186] _cell_length_b [3.8186] _cell_length_c [11.3781] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Sr(FeP)2] _chemical_formula_sum '[Sr2 Fe4 P4]' _cell_volume [165.9158] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 2 0.0000 0.0000 0.0000 1 Fe Fe1 4 0.0000 0.5000 0.2500 1 P P2 4 0.0000 0.0000 0.3459 1 ]
0.0
Ricci_MP
Sr(FeP)2
12.2476
12.8122
13.2495
13.7279
mp-3303
0
827792636215886.0
2208489520159016.8
3914536499974640.0
5497018598581243.0
data_[Ce2Al4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1885] _cell_length_b [4.1885] _cell_length_c [11.2402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(AlGa)2] _chemical_formula_sum '[Ce2 Al4 Ga4]' _cell_volume [197.1875] _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 Al Al1 4 0.0000 0.5000 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.3887 1 ]
0.0
Ricci_MP
Ce(AlGa)2
14.9179
15.3441
15.5927
15.7401
mp-3303
1
854485748168864.4
2243635455788111.2
3961230007209090.5
5566479534735733.0
data_[Ce2Al4Ga4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Al 1.6100 1.2500 0.6750 Ga 1.8100 1.3000 0.7600 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1885] _cell_length_b [4.1885] _cell_length_c [11.2402] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(AlGa)2] _chemical_formula_sum '[Ce2 Al4 Ga4]' _cell_volume [197.1875] _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 Al Al1 4 0.0000 0.5000 0.2500 1 Ga Ga2 4 0.0000 0.0000 0.3887 1 ]
0.0
Ricci_MP
Ce(AlGa)2
14.9317
15.351
15.5978
15.7456
mp-3307
0
1634585180573073.2
1791567449791364.8
1821514852813062.8
1769352742675732.8
data_[Ba4S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3976] _cell_length_b [7.3976] _cell_length_c [7.3976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaSO4] _chemical_formula_sum '[Ba4 S4 O16]' _cell_volume [404.8233] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 S S1 4 0.0000 0.0000 0.0000 1 O O2 16 0.1164 0.1164 0.1164 1 ]
4.4974975243808
Ricci_MP
BaSO4
15.2134
15.2532
15.2604
15.2478
mp-3307
1
259177220846871.0
613557633804179.4
975222695793140.4
1404831243571865.8
data_[Ba4S4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 S 2.5800 1.0000 0.8800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [7.3976] _cell_length_b [7.3976] _cell_length_c [7.3976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [BaSO4] _chemical_formula_sum '[Ba4 S4 O16]' _cell_volume [404.8233] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.0000 0.5000 1 S S1 4 0.0000 0.0000 0.0000 1 O O2 16 0.1164 0.1164 0.1164 1 ]
4.4974975243808
Ricci_MP
BaSO4
14.4136
14.7879
14.9891
15.1476
mp-3311
0
969302251700748.4
1147661492094746.0
1087830460066205.4
958086338420848.6
data_[Sr4U4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.5909] _cell_length_b [8.0366] _cell_length_c [8.1886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [SrUO4] _chemical_formula_sum '[Sr4 U4 O16]' _cell_volume [367.9309] _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 0.4807 0.1973 0.2500 1 U U1 4 0.0000 0.0000 0.0000 1 O O2 8 0.3017 0.5805 0.5796 1 O O3 4 0.1336 0.5338 0.2500 1 O O4 4 0.1674 0.2500 0.0000 1 ]
2.09040571950906
Ricci_MP
SrUO4
14.9865
15.0598
15.0366
14.9814
mp-3311
1
177088520415375.0
133988836307274.62
116780468963233.2
118382846592987.69
data_[Sr4U4O16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 U 1.3800 1.7500 0.9913 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcm] _cell_length_a [5.5909] _cell_length_b [8.0366] _cell_length_c [8.1886] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [57] _chemical_formula_structural [SrUO4] _chemical_formula_sum '[Sr4 U4 O16]' _cell_volume [367.9309] _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 0.4807 0.1973 0.2500 1 U U1 4 0.0000 0.0000 0.0000 1 O O2 8 0.3017 0.5805 0.5796 1 O O3 4 0.1336 0.5338 0.2500 1 O O4 4 0.1674 0.2500 0.0000 1 ]
2.09040571950906
Ricci_MP
SrUO4
14.2482
14.1271
14.0674
14.0733
mp-3312
0
618506252999987.1
1008052366128292.4
1153508369005104.5
1155085246738771.2
data_[Cs2Sb4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9899] _cell_length_b [7.1119] _cell_length_c [10.1166] _cell_angle_alpha [80.0847] _cell_angle_beta [87.6276] _cell_angle_gamma [75.3862] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Cs(SbSe2)2] _chemical_formula_sum '[Cs2 Sb4 Se8]' _cell_volume [479.3717] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3115 0.3296 0.9297 1 Sb Sb1 2 0.0939 0.8986 0.3301 1 Sb Sb2 2 0.3529 0.3116 0.4569 1 Se Se3 2 0.0896 0.9181 0.9129 1 Se Se4 2 0.1945 0.5672 0.2359 1 Se Se5 2 0.2897 0.6569 0.5979 1 Se Se6 2 0.4191 0.0202 0.2871 1 ]
1.14199375214455
Ricci_MP
Cs(SbSe2)2
14.7913
15.0035
15.062
15.0626
mp-3312
1
840625091028086.5
1397191956868743.0
1771121691411807.2
2049463451598200.8
data_[Cs2Sb4Se8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 Sb 2.0500 1.4500 0.8300 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P-1] _cell_length_a [6.9899] _cell_length_b [7.1119] _cell_length_c [10.1166] _cell_angle_alpha [80.0847] _cell_angle_beta [87.6276] _cell_angle_gamma [75.3862] _symmetry_Int_Tables_number [2] _chemical_formula_structural [Cs(SbSe2)2] _chemical_formula_sum '[Cs2 Sb4 Se8]' _cell_volume [479.3717] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 2 0.3115 0.3296 0.9297 1 Sb Sb1 2 0.0939 0.8986 0.3301 1 Sb Sb2 2 0.3529 0.3116 0.4569 1 Se Se3 2 0.0896 0.9181 0.9129 1 Se Se4 2 0.1945 0.5672 0.2359 1 Se Se5 2 0.2897 0.6569 0.5979 1 Se Se6 2 0.4191 0.0202 0.2871 1 ]
1.14199375214455
Ricci_MP
Cs(SbSe2)2
14.9246
15.1453
15.2482
15.3116
mp-3315
0
18987089724432.285
213588143431190.4
357683533042518.25
428198788704639.7
data_[Ca2Pd6O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [5.8389] _cell_length_b [5.8389] _cell_length_c [5.8389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [CaPd3O4] _chemical_formula_sum '[Ca2 Pd6 O8]' _cell_volume [199.0612] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Pd Pd1 6 0.0000 0.5000 0.2500 1 O O2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
CaPd3O4
13.2785
14.3296
14.5535
14.6316
mp-3315
1
33506029934693.32
26636550635507.3
116584818218060.69
202853230373610.25
data_[Ca2Pd6O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Pd 2.2000 1.4000 0.8462 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [5.8389] _cell_length_b [5.8389] _cell_length_c [5.8389] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [CaPd3O4] _chemical_formula_sum '[Ca2 Pd6 O8]' _cell_volume [199.0612] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 2 0.0000 0.0000 0.0000 1 Pd Pd1 6 0.0000 0.5000 0.2500 1 O O2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
CaPd3O4
13.5251
13.4255
14.0666
14.3072
mp-3316
0
1023140133169169.0
1709756819121885.2
2048102905420863.2
2205088244834798.5
data_[Ba4Ce4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ce 1.1200 1.8500 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.2736] _cell_length_b [8.8517] _cell_length_c [6.3229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [BaCeO3] _chemical_formula_sum '[Ba4 Ce4 O12]' _cell_volume [351.1185] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.2500 0.9898 1 Ce Ce1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2500 0.0458 0.7500 1 O O3 4 0.0000 0.2500 0.4189 1 ]
2.2116052232215
Ricci_MP
BaCeO3
15.0099
15.2329
15.3114
15.3434
mp-3316
1
64641047060470.96
103475068766137.86
136135710964277.84
167126575269908.28
data_[Ba4Ce4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ce 1.1200 1.8500 1.0800 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [6.2736] _cell_length_b [8.8517] _cell_length_c [6.3229] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [BaCeO3] _chemical_formula_sum '[Ba4 Ce4 O12]' _cell_volume [351.1185] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 4 0.0000 0.2500 0.9898 1 Ce Ce1 4 0.0000 0.0000 0.5000 1 O O2 8 0.2500 0.0458 0.7500 1 O O3 4 0.0000 0.2500 0.4189 1 ]
2.2116052232215
Ricci_MP
BaCeO3
13.8105
14.0148
14.134
14.223
mp-3317
0
706564095189618.9
1110716091171965.0
1249819865100137.8
893531706143940.6
data_[Sm4Rh4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.8853] _cell_length_b [7.7739] _cell_length_c [5.3554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SmRhO3] _chemical_formula_sum '[Sm4 Rh4 O12]' _cell_volume [245.0172] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0822 0.7500 0.0288 1 Rh Rh1 4 0.0000 0.0000 0.5000 1 O O2 8 0.1931 0.0582 0.8200 1 O O3 4 0.0437 0.2500 0.3764 1 ]
0.73349645763823
Ricci_MP
SmRhO3
14.8492
15.0456
15.0968
14.9511
mp-3317
1
1022446992735520.0
1412456269724119.8
1702858196348520.0
1771242222351742.0
data_[Sm4Rh4O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [5.8853] _cell_length_b [7.7739] _cell_length_c [5.3554] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [SmRhO3] _chemical_formula_sum '[Sm4 Rh4 O12]' _cell_volume [245.0172] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0822 0.7500 0.0288 1 Rh Rh1 4 0.0000 0.0000 0.5000 1 O O2 8 0.1931 0.0582 0.8200 1 O O3 4 0.0437 0.2500 0.3764 1 ]
0.73349645763823
Ricci_MP
SmRhO3
15.0096
15.15
15.2312
15.2483
mp-3318
0
247059265073207.7
211945492928543.7
189800235147879.84
164657814665833.53
data_[Na8Be4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.0908] _cell_length_b [6.6466] _cell_length_c [4.9549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Na2BeF4] _chemical_formula_sum '[Na8 Be4 F16]' _cell_volume [365.2602] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 Na Na1 4 0.2203 0.2500 0.5117 1 Be Be2 4 0.0960 0.7500 0.5743 1 F F3 8 0.1605 0.5593 0.6962 1 F F4 4 0.0365 0.2500 0.3039 1 F F5 4 0.0938 0.7500 0.2603 1 ]
6.67450347302431
Ricci_MP
Na2BeF4
14.3928
14.3262
14.2783
14.2166
mp-3318
1
355383485460717.06
797396994722697.5
1247732691917744.8
1874754661334464.8
data_[Na8Be4F16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Be 1.5700 1.0500 0.5900 F 3.9800 0.5000 0.7050 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [11.0908] _cell_length_b [6.6466] _cell_length_c [4.9549] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Na2BeF4] _chemical_formula_sum '[Na8 Be4 F16]' _cell_volume [365.2602] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Na Na0 4 0.0000 0.0000 0.0000 1 Na Na1 4 0.2203 0.2500 0.5117 1 Be Be2 4 0.0960 0.7500 0.5743 1 F F3 8 0.1605 0.5593 0.6962 1 F F4 4 0.0365 0.2500 0.3039 1 F F5 4 0.0938 0.7500 0.2603 1 ]
6.67450347302431
Ricci_MP
Na2BeF4
14.5507
14.9017
15.0961
15.2729
mp-3319
0
813957926618937.1
697612233433201.0
612453322444404.9
500168347985822.8
data_[Mg8Rh16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.6627] _cell_length_b [8.6627] _cell_length_c [8.6627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Mg(RhO2)2] _chemical_formula_sum '[Mg8 Rh16 O32]' _cell_volume [650.0628] _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 Rh Rh1 16 0.1250 0.1250 0.6250 1 O O2 32 0.1149 0.1149 0.3851 1 ]
1.1562933343629802
Ricci_MP
Mg(RhO2)2
14.9106
14.8436
14.7871
14.6991
mp-3319
1
1763584113884999.0
2831696694625253.0
3583317907382292.0
4227137845365276.0
data_[Mg8Rh16O32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mg 1.3100 1.5000 0.8600 Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.6627] _cell_length_b [8.6627] _cell_length_c [8.6627] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Mg(RhO2)2] _chemical_formula_sum '[Mg8 Rh16 O32]' _cell_volume [650.0628] _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 Rh Rh1 16 0.1250 0.1250 0.6250 1 O O2 32 0.1149 0.1149 0.3851 1 ]
1.1562933343629802
Ricci_MP
Mg(RhO2)2
15.2464
15.452
15.5543
15.626
mp-3323
0
1529249194205310.8
2075523032372380.0
2465203814605784.5
2979190930194171.0
data_[Sr1Zr1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1976] _cell_length_b [4.1976] _cell_length_c [4.1976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrZrO3] _chemical_formula_sum '[Sr1 Zr1 O3]' _cell_volume [73.9607] _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 Zr Zr1 1 0.0000 0.0000 0.0000 1 O O2 3 0.0000 0.0000 0.5000 1 ]
3.22540614600159
Ricci_MP
SrZrO3
15.1845
15.3171
15.3919
15.4741
mp-3323
1
1333899119547846.0
2472967848714770.5
3463878264084506.5
4683774030113660.0
data_[Sr1Zr1O3] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Zr 1.3300 1.5500 0.8600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [4.1976] _cell_length_b [4.1976] _cell_length_c [4.1976] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [SrZrO3] _chemical_formula_sum '[Sr1 Zr1 O3]' _cell_volume [73.9607] _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 Zr Zr1 1 0.0000 0.0000 0.0000 1 O O2 3 0.0000 0.0000 0.5000 1 ]
3.22540614600159
Ricci_MP
SrZrO3
15.1251
15.3932
15.5396
15.6706
mp-3324
0
801702724773652.6
1282735927956319.0
1570852726734092.2
1729153528622248.0
data_[Nb8Sn4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.4125] _cell_length_b [4.9612] _cell_length_c [5.7072] _cell_angle_alpha [90.0000] _cell_angle_beta [92.0772] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nb2SnO6] _chemical_formula_sum '[Nb8 Sn4 O24]' _cell_volume [492.7022] _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 0.1703 0.2417 0.6739 1 Sn Sn1 4 0.0000 0.2252 0.2500 1 O O2 8 0.0729 0.0817 0.5927 1 O O3 8 0.1429 0.4659 0.9190 1 O O4 8 0.2195 0.0565 0.3528 1 ]
1.68759560422948
Ricci_MP
Nb2SnO6
14.904
15.1081
15.1961
15.2378
mp-3324
1
1066473118926218.0
1137425175550857.2
1119384595616922.0
1067036202889839.6
data_[Nb8Sn4O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Nb 1.6000 1.4500 0.8200 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [C2/c] _cell_length_a [17.4125] _cell_length_b [4.9612] _cell_length_c [5.7072] _cell_angle_alpha [90.0000] _cell_angle_beta [92.0772] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [15] _chemical_formula_structural [Nb2SnO6] _chemical_formula_sum '[Nb8 Sn4 O24]' _cell_volume [492.7022] _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 0.1703 0.2417 0.6739 1 Sn Sn1 4 0.0000 0.2252 0.2500 1 O O2 8 0.0729 0.0817 0.5927 1 O O3 8 0.1429 0.4659 0.9190 1 O O4 8 0.2195 0.0565 0.3528 1 ]
1.68759560422948
Ricci_MP
Nb2SnO6
15.0279
15.0559
15.049
15.0282
mp-3325
0
1351085990837187.2
2995823608380171.0
4626702788654793.0
5804751824219547.0
data_[Ce2Ni4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1359] _cell_length_b [4.1359] _cell_length_c [9.7562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(NiGe)2] _chemical_formula_sum '[Ce2 Ni4 Ge4]' _cell_volume [166.8842] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3699 1 ]
0.0
Ricci_MP
Ce(NiGe)2
15.1307
15.4765
15.6653
15.7638
mp-3325
1
1361180502077353.0
3017704092829794.5
4659765706627815.0
5841732114244197.0
data_[Ce2Ni4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ni 1.9100 1.3500 0.7400 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.1359] _cell_length_b [4.1359] _cell_length_c [9.7562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [Ce(NiGe)2] _chemical_formula_sum '[Ce2 Ni4 Ge4]' _cell_volume [166.8842] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ce Ce0 2 0.0000 0.0000 0.0000 1 Ni Ni1 4 0.0000 0.5000 0.2500 1 Ge Ge2 4 0.0000 0.0000 0.3699 1 ]
0.0
Ricci_MP
Ce(NiGe)2
15.1339
15.4797
15.6684
15.7665
mp-3334
0
1406435980772617.8
1809796691481024.0
1880433961399718.0
1785974942246139.0
data_[Tm16Sn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.4162] _cell_length_b [10.4162] _cell_length_c [10.4162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Tm2Sn2O7] _chemical_formula_sum '[Tm16 Sn16 O56]' _cell_volume [1130.1385] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 16 0.1250 0.1250 0.6250 1 Sn Sn1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.2164 1 O O3 8 0.0000 0.0000 0.5000 1 ]
2.65500111752827
Ricci_MP
Tm2Sn2O7
15.1481
15.2576
15.2743
15.2519
mp-3334
1
155510904150504.9
420073496870153.2
756337333023907.5
1307683685954661.0
data_[Tm16Sn16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tm 1.2500 1.7500 1.0950 Sn 1.9600 1.4500 0.8300 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [10.4162] _cell_length_b [10.4162] _cell_length_c [10.4162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Tm2Sn2O7] _chemical_formula_sum '[Tm16 Sn16 O56]' _cell_volume [1130.1385] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tm Tm0 16 0.1250 0.1250 0.6250 1 Sn Sn1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.2164 1 O O3 8 0.0000 0.0000 0.5000 1 ]
2.65500111752827
Ricci_MP
Tm2Sn2O7
14.1918
14.6233
14.8787
15.1165
mp-3335
0
2103973881046258.0
2394554023581875.0
2267555752915317.0
1960431900900903.2
data_[Sm16Ti16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 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 [10.3100] _cell_length_b [10.3100] _cell_length_c [10.3100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Sm2Ti2O7] _chemical_formula_sum '[Sm16 Ti16 O56]' _cell_volume [1095.9026] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 16 0.1250 0.1250 0.6250 1 Ti Ti1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.2019 1 O O3 8 0.0000 0.0000 0.5000 1 ]
2.74229523695115
Ricci_MP
Sm2Ti2O7
15.323
15.3792
15.3556
15.2924
mp-3335
1
755735225108410.4
1316625471038941.5
1452308751226668.2
1314071401680398.8
data_[Sm16Ti16O56] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 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 [10.3100] _cell_length_b [10.3100] _cell_length_c [10.3100] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [Sm2Ti2O7] _chemical_formula_sum '[Sm16 Ti16 O56]' _cell_volume [1095.9026] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 16 0.1250 0.1250 0.6250 1 Ti Ti1 16 0.1250 0.1250 0.1250 1 O O2 48 0.0000 0.0000 0.2019 1 O O3 8 0.0000 0.0000 0.5000 1 ]
2.74229523695115
Ricci_MP
Sm2Ti2O7
14.8784
15.1195
15.1621
15.1186
mp-3336
0
2185163754922904.8
2505860402327268.0
2560676165127394.0
2533521407922845.0
data_[La6Ga6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.5948] _cell_length_b [5.5948] _cell_length_c [13.4604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [LaGaO3] _chemical_formula_sum '[La6 Ga6 O18]' _cell_volume [364.8891] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.2500 1 Ga Ga1 6 0.0000 0.0000 0.0000 1 O O2 18 0.0000 0.4309 0.7500 1 ]
3.38290563578327
Ricci_MP
LaGaO3
15.3395
15.399
15.4084
15.4037
mp-3336
1
248980994240235.7
613756771288924.1
1025970200562558.6
1630610997702955.8
data_[La6Ga6O18] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [R-3c] _cell_length_a [5.5948] _cell_length_b [5.5948] _cell_length_c [13.4604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [167] _chemical_formula_structural [LaGaO3] _chemical_formula_sum '[La6 Ga6 O18]' _cell_volume [364.8891] _cell_formula_units_Z [6] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 6 0.0000 0.0000 0.2500 1 Ga Ga1 6 0.0000 0.0000 0.0000 1 O O2 18 0.0000 0.4309 0.7500 1 ]
3.38290563578327
Ricci_MP
LaGaO3
14.3962
14.788
15.0111
15.2124
mp-3338
0
610978788602419.0
486137875793067.8
410858233492390.5
356913958552580.7
data_[Na4Ga4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [5.6138] _cell_length_b [7.2377] _cell_length_c [5.3896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [NaGaO2] _chemical_formula_sum '[Na4 Ga4 O8]' _cell_volume [218.9841] _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 0.0703 0.6226 0.0131 1 Ga Ga1 4 0.0630 0.1261 0.9996 1 O O2 4 0.0405 0.0888 0.6561 1 O O3 4 0.1149 0.6631 0.5806 1 ]
2.85820212650282
Ricci_MP
NaGaO2
14.786
14.6868
14.6137
14.5526
mp-3338
1
176197163375806.6
461432253043830.4
821938638793689.4
1412052674326323.8
data_[Na4Ga4O8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Na 0.9300 1.8000 1.1600 Ga 1.8100 1.3000 0.7600 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pna2_1] _cell_length_a [5.6138] _cell_length_b [7.2377] _cell_length_c [5.3896] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [33] _chemical_formula_structural [NaGaO2] _chemical_formula_sum '[Na4 Ga4 O8]' _cell_volume [218.9841] _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 0.0703 0.6226 0.0131 1 Ga Ga1 4 0.0630 0.1261 0.9996 1 O O2 4 0.0405 0.0888 0.6561 1 O O3 4 0.1149 0.6631 0.5806 1 ]
2.85820212650282
Ricci_MP
NaGaO2
14.246
14.6641
14.9148
15.1499
mp-3340
0
16582539055360.678
143625981331850.2
473066143539969.06
1396441482722285.8
data_[Ta4Al4Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9562] _cell_length_b [5.9562] _cell_length_c [5.9562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaAlCo2] _chemical_formula_sum '[Ta4 Al4 Co8]' _cell_volume [211.3028] _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 Al Al1 4 0.0000 0.0000 0.5000 1 Co Co2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
TaAlCo2
13.2197
14.1572
14.6749
15.145
mp-3340
1
15435599203006.67
140419762915091.31
466686967376777.25
1381893593742490.8
data_[Ta4Al4Co8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ta 1.5000 1.4500 0.8200 Al 1.6100 1.2500 0.6750 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9562] _cell_length_b [5.9562] _cell_length_c [5.9562] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [TaAlCo2] _chemical_formula_sum '[Ta4 Al4 Co8]' _cell_volume [211.3028] _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 Al Al1 4 0.0000 0.0000 0.5000 1 Co Co2 8 0.2500 0.2500 0.2500 1 ]
0.0
Ricci_MP
TaAlCo2
13.1885
14.1474
14.669
15.1405