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-4541
|
0
|
1460815198932697.0
|
1724356539521057.8
|
1574473810863716.8
|
1041984239467724.4
|
data_[Na2Cu2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6018]
_cell_length_b [2.7765]
_cell_length_c [6.1225]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaCuO2]
_chemical_formula_sum '[Na2 Cu2 O4]'
_cell_volume [96.6968]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.5000 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0776 0.5000 0.2299 1
]
|
0.49440363335234
|
Ricci_MP
|
NaCuO2
|
15.1646
|
15.2366
|
15.1971
|
15.0179
|
mp-774102
|
1
|
54977305615185.96
|
135216535257069.16
|
245739819126007.25
|
449041135573394.7
|
data_[Li8Ni8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.6839]
_cell_length_b [8.3288]
_cell_length_c [5.7957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiNiO2]
_chemical_formula_sum '[Li8 Ni8 O16]'
_cell_volume [274.3717]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Li Li1 4 0.2500 0.2500 0.2500 1
Ni Ni2 4 0.0000 0.0000 0.5000 1
Ni Ni3 4 0.2500 0.2500 0.7500 1
O O4 8 0.2500 0.0211 0.7500 1
O O5 4 0.0000 0.2500 0.5310 1
O O6 4 0.0000 0.2500 0.9722 1
]
|
0.0
|
Ricci_MP
|
LiNiO2
|
13.7402
|
14.131
|
14.3905
|
14.6523
|
mp-696853
|
0
|
411566023136481.7
|
401559695291943.7
|
366817447559387.75
|
331028198425811.9
|
data_[Ca4Zn4Si4H8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.1660]
_cell_length_b [16.1007]
_cell_length_c [5.4740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2778]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CaZnSiH2O5]
_chemical_formula_sum '[Ca4 Zn4 Si4 H8 O20]'
_cell_volume [443.1295]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.1483 0.0718 0.8556 1
Zn Zn1 4 0.4918 0.7497 0.4968 1
Si Si2 4 0.4834 0.8622 0.9766 1
H H3 4 0.1758 0.4880 0.5986 1
H H4 4 0.3448 0.4171 0.7732 1
O O5 4 0.3116 0.3567 0.0431 1
O O6 4 0.3546 0.4585 0.6394 1
O O7 4 0.3571 0.2066 0.6486 1
O O8 4 0.3662 0.8413 0.6780 1
O O9 4 0.3937 0.0452 0.5500 1
]
|
3.6399987904925504
|
Ricci_MP
|
CaZnSiH2O5
|
14.6144
|
14.6038
|
14.5644
|
14.5199
|
mp-28306
|
0
|
857514059041141.4
|
1297480569865537.0
|
1438878311451447.2
|
1401869234300148.2
|
data_[Mn1Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8980]
_cell_length_b [3.8980]
_cell_length_c [7.0835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MnBr2]
_chemical_formula_sum '[Mn1 Br2]'
_cell_volume [93.2084]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0000 0.0000 0.0000 1
Br Br1 2 0.3333 0.6667 0.2120 1
]
|
1.59910418391676
|
Ricci_MP
|
MnBr2
|
14.9332
|
15.1131
|
15.158
|
15.1467
|
mp-777426
|
1
|
2566138391463.7075
|
10285896997891.8
|
32616393935922.484
|
80590813989217.44
|
data_[Na20Co8As4C16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.0615]
_cell_length_b [14.2492]
_cell_length_c [9.9083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.7244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na5Co2As(CO4)4]
_chemical_formula_sum '[Na20 Co8 As4 C16 O64]'
_cell_volume [1410.5484]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2212 0.1267 0.2623 1
Na Na1 8 0.2214 0.1267 0.6794 1
Na Na2 4 0.0000 0.0873 0.7500 1
Co Co3 4 0.0000 0.5000 0.0000 1
Co Co4 4 0.2500 0.2500 0.0000 1
As As5 4 0.0000 0.1279 0.2500 1
C C6 8 0.0002 0.2865 0.5739 1
C C7 8 0.1796 0.4626 0.9308 1
O O8 8 0.0008 0.0567 0.3925 1
O O9 8 0.0423 0.3590 0.0337 1
O O10 8 0.0858 0.7728 0.4614 1
O O11 8 0.1260 0.4825 0.4661 1
O O12 8 0.1277 0.2695 0.7117 1
O O13 8 0.1459 0.8084 0.8948 1
O O14 8 0.1669 0.4794 0.7902 1
O O15 8 0.2455 0.1070 0.9544 1
]
|
0.0
|
Ricci_MP
|
Na5Co2As(CO4)4
|
12.4093
|
13.0122
|
13.5134
|
13.9063
|
mp-18744
|
1
|
445966966466148.7
|
822100778751428.9
|
1068900038502814.4
|
1228220002324603.5
|
data_[Sr4Er2Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Er 1.2400 1.7500 1.0300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8070]
_cell_length_b [5.8827]
_cell_length_c [10.1165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2ErMoO6]
_chemical_formula_sum '[Sr4 Er2 Mo2 O12]'
_cell_volume [284.6103]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2438 0.0367 0.2481 1
Er Er1 2 0.5000 0.0000 0.0000 1
Mo Mo2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1557 0.2181 0.9590 1
O O4 4 0.2364 0.6917 0.9646 1
O O5 4 0.3131 0.0223 0.7388 1
]
|
1.23440361173311
|
Ricci_MP
|
Sr2ErMoO6
|
14.6493
|
14.9149
|
15.0289
|
15.0893
|
mp-756854
|
0
|
738964137472620.6
|
1020512988562561.4
|
1184177043408972.2
|
1322084784226420.8
|
data_[Sr4Li2Nb6O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.6535]
_cell_length_b [5.6427]
_cell_length_c [13.9582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6834]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Sr2LiNb3O10]
_chemical_formula_sum '[Sr4 Li2 Nb6 O20]'
_cell_volume [436.0551]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0835 0.5028 0.6671 1
Li Li1 2 0.0000 0.7500 0.0000 1
Nb Nb2 4 0.1616 0.0004 0.8232 1
Nb Nb3 2 0.0000 0.9941 0.5000 1
O O4 4 0.0728 0.9978 0.6457 1
O O5 4 0.1018 0.7498 0.2038 1
O O6 4 0.1043 0.2497 0.2083 1
O O7 4 0.2274 0.0000 0.9548 1
O O8 4 0.2360 0.7198 0.4997 1
]
|
1.7817061753092902
|
Ricci_MP
|
Sr2LiNb3O10
|
14.8686
|
15.0088
|
15.0734
|
15.1213
|
mp-977298
|
0
|
1075142373614192.6
|
1849998855044072.8
|
2303893004047997.0
|
2566546520339046.0
|
data_[Li8Be8H24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.6988]
_cell_length_b [8.0077]
_cell_length_c [4.6923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1714]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiBeH3]
_chemical_formula_sum '[Li8 Be8 H24]'
_cell_volume [308.7250]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0993 0.2500 1
Li Li1 4 0.0000 0.2910 0.7500 1
Be Be2 8 0.2145 0.4127 0.2392 1
H H3 8 0.1141 0.0941 0.6607 1
H H4 8 0.1390 0.2553 0.1584 1
H H5 8 0.1440 0.4879 0.4587 1
]
|
4.42599980694774
|
Ricci_MP
|
LiBeH3
|
15.0315
|
15.2672
|
15.3625
|
15.4093
|
mp-30957
|
0
|
852596178343643.4
|
937107186693756.0
|
890485168791236.0
|
766982867067144.6
|
data_[Pr4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [8.6721]
_cell_length_b [11.3646]
_cell_length_c [7.4323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [Pr(PO3)3]
_chemical_formula_sum '[Pr4 P12 O36]'
_cell_volume [732.4845]
_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 0.1266 0.5000 0.5000 1
P P1 8 0.0084 0.1754 0.9530 1
P P2 4 0.2488 0.0000 0.5000 1
O O3 8 0.0229 0.3042 0.5372 1
O O4 8 0.1392 0.1089 0.4591 1
O O5 8 0.1522 0.1273 0.0356 1
O O6 8 0.1537 0.4817 0.1671 1
O O7 4 0.0000 0.1267 0.7500 1
]
|
5.475705957072011
|
Ricci_MP
|
Pr(PO3)3
|
14.9307
|
14.9718
|
14.9496
|
14.8848
|
mp-699390
|
1
|
623878495257167.4
|
588705669872580.4
|
533930136509846.2
|
464450782282690.2
|
data_[Pr16Si16N28Cl4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [10.4231]
_cell_length_b [10.4952]
_cell_length_c [10.6195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Pr4Si4N7ClO3]
_chemical_formula_sum '[Pr16 Si16 N28 Cl4 O12]'
_cell_volume [1161.6979]
_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 0.0455 0.8161 0.6896 1
Pr Pr1 4 0.1063 0.1074 0.1013 1
Pr Pr2 4 0.1825 0.1876 0.4558 1
Pr Pr3 4 0.1923 0.4490 0.1780 1
Si Si4 4 0.0724 0.5710 0.9290 1
Si Si5 4 0.0817 0.7415 0.1950 1
Si Si6 4 0.1954 0.0825 0.7436 1
Si Si7 4 0.2463 0.3021 0.9229 1
N N8 4 0.0520 0.6332 0.0772 1
N N9 4 0.0777 0.0551 0.6345 1
N N10 4 0.1309 0.6515 0.3225 1
N N11 4 0.1341 0.4219 0.9459 1
N N12 4 0.1498 0.1758 0.8677 1
N N13 4 0.1754 0.8692 0.1504 1
N N14 4 0.2136 0.7421 0.5736 1
Cl Cl15 4 0.0748 0.4222 0.5711 1
O O16 4 0.0688 0.2857 0.2645 1
O O17 4 0.1658 0.6648 0.8413 1
O O18 4 0.2399 0.9345 0.7895 1
]
|
3.09809768661258
|
Ricci_MP
|
Pr4Si4N7ClO3
|
14.7951
|
14.7699
|
14.7275
|
14.6669
|
mp-756798
|
1
|
718320121489892.9
|
1166583491373195.8
|
1350144810665130.8
|
1335098337557228.8
|
data_[Sr8Ca4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [7.4196]
_cell_length_b [27.4546]
_cell_length_c [8.2232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Sr2CaI6]
_chemical_formula_sum '[Sr8 Ca4 I24]'
_cell_volume [1675.0645]
_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 0.0000 0.0469 0.7500 1
Sr Sr1 4 0.0000 0.2859 0.2500 1
Ca Ca2 4 0.0000 0.3805 0.7500 1
I I3 8 0.2367 0.3723 0.0672 1
I I4 8 0.2386 0.2982 0.5838 1
I I5 8 0.2488 0.0400 0.0824 1
]
|
3.871200313459041
|
Ricci_MP
|
Sr2CaI6
|
14.8563
|
15.0669
|
15.1304
|
15.1255
|
mp-570867
|
0
|
71560594757158.98
|
93493661884104.34
|
138427207321690.12
|
257961865153149.6
|
data_[Er3Mn3Ga2Si1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.0350]
_cell_length_b [7.0350]
_cell_length_c [3.9026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Er3Mn3Ga2Si]
_chemical_formula_sum '[Er3 Mn3 Ga2 Si1]'
_cell_volume [167.2687]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 3 0.0000 0.5930 0.5000 1
Mn Mn1 3 0.0000 0.2202 0.0000 1
Ga Ga2 2 0.3333 0.6667 0.0000 1
Si Si3 1 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Er3Mn3Ga2Si
|
13.8547
|
13.9708
|
14.1412
|
14.4116
|
mp-779723
|
1
|
241228111771006.25
|
620292376971891.6
|
1063630532599678.0
|
1688075008506808.0
|
data_[Ba4P12O34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
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 [6.1692]
_cell_length_b [19.1323]
_cell_length_c [8.1545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4523]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba2P6O17]
_chemical_formula_sum '[Ba4 P12 O34]'
_cell_volume [901.8122]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0989 0.0775 0.8499 1
P P1 4 0.2795 0.6714 0.0899 1
P P2 4 0.2967 0.6846 0.4697 1
P P3 4 0.5000 0.0338 0.3203 1
O O4 4 0.0693 0.6452 0.9507 1
O O5 4 0.0787 0.6734 0.5049 1
O O6 4 0.2283 0.6949 0.2580 1
O O7 4 0.2679 0.0192 0.1828 1
O O8 4 0.2792 0.5155 0.2053 1
O O9 4 0.3986 0.7369 0.0370 1
O O10 4 0.4948 0.6190 0.1425 1
O O11 4 0.4965 0.6357 0.5361 1
O O12 2 0.5000 0.0000 0.5000 1
]
|
5.16669348195785
|
Ricci_MP
|
Ba2P6O17
|
14.3824
|
14.7926
|
15.0268
|
15.2274
|
mp-25780
|
0
|
27845683072192.77
|
43408665623277.96
|
72153731232412.27
|
115809126530029.44
|
data_[Zr64Ni32O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [12.3619]
_cell_length_b [12.3619]
_cell_length_c [12.3619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Zr4Ni2O]
_chemical_formula_sum '[Zr64 Ni32 O16]'
_cell_volume [1889.0843]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 48 0.0000 0.0000 0.1826 1
Zr Zr1 16 0.1250 0.1250 0.6250 1
Ni Ni2 32 0.0893 0.0893 0.4107 1
O O3 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
Zr4Ni2O
|
13.4448
|
13.6376
|
13.8583
|
14.0637
|
mp-763091
|
0
|
241948741147453.1
|
256086245942067.28
|
244986046372067.88
|
219819478277880.8
|
data_[Li8Mn4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1801]
_cell_length_b [3.0068]
_cell_length_c [10.3683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2MnF4]
_chemical_formula_sum '[Li8 Mn4 F16]'
_cell_volume [286.1932]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0659 0.7500 0.1160 1
Li Li1 4 0.0734 0.7500 0.6134 1
Mn Mn2 4 0.2497 0.2500 0.8459 1
F F3 4 0.0301 0.2500 0.7217 1
F F4 4 0.0964 0.7500 0.9303 1
F F5 4 0.1281 0.2500 0.4607 1
F F6 4 0.2142 0.2500 0.1913 1
]
|
4.70219515946765
|
Ricci_MP
|
Li2MnF4
|
14.3837
|
14.4084
|
14.3891
|
14.3421
|
mp-769964
|
0
|
109897552964201.14
|
245176445484068.4
|
366244301844558.56
|
568749247362540.5
|
data_[Cd18Co15O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [9.3351]
_cell_length_b [9.3351]
_cell_length_c [12.2373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Cd6(CoO3)5]
_chemical_formula_sum '[Cd18 Co15 O45]'
_cell_volume [923.5426]
_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
[
Cd Cd0 9 0.0000 0.3164 0.0000 1
Cd Cd1 9 0.0000 0.6660 0.5000 1
Co Co2 6 0.0000 0.0000 0.1031 1
Co Co3 6 0.0000 0.0000 0.2997 1
Co Co4 3 0.0000 0.0000 0.5000 1
O O5 18 0.0541 0.1793 0.2014 1
O O6 18 0.0815 0.9020 0.5996 1
O O7 9 0.0000 0.8449 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cd6(CoO3)5
|
14.041
|
14.3895
|
14.5638
|
14.7549
|
mp-20686
|
1
|
111744107222879.98
|
198534161561155.4
|
310713315476117.4
|
538119976769429.06
|
data_[Ho4In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.3715]
_cell_length_b [5.3715]
_cell_length_c [6.6994]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ho2In]
_chemical_formula_sum '[Ho4 In2]'
_cell_volume [167.3997]
_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
[
Ho Ho0 2 0.0000 0.0000 0.0000 1
Ho Ho1 2 0.3333 0.6667 0.7500 1
In In2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ho2In
|
14.0482
|
14.2978
|
14.4924
|
14.7309
|
mp-1697
|
0
|
24947925134207.94
|
79783268884147.77
|
234830518673996.4
|
650917723997508.5
|
data_[Tb8Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7078]
_cell_length_b [7.7078]
_cell_length_c [7.7078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TbPt2]
_chemical_formula_sum '[Tb8 Pt16]'
_cell_volume [457.9275]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.0000 0.0000 0.5000 1
Pt Pt1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
TbPt2
|
13.397
|
13.9019
|
14.3708
|
14.8135
|
mp-14793
|
1
|
258019422556102.6
|
751997668487393.9
|
1494437141859780.8
|
2720520507636655.5
|
data_[Mg4Si2Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.3128]
_cell_length_b [4.3128]
_cell_length_c [8.5503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Mg2SiPt]
_chemical_formula_sum '[Mg4 Si2 Pt2]'
_cell_volume [137.7277]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.3333 0.6667 0.5842 1
Si Si1 2 0.0000 0.0000 0.2500 1
Pt Pt2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Mg2SiPt
|
14.4117
|
14.8762
|
15.1745
|
15.4347
|
mp-773217
|
0
|
85702275469173.53
|
341526924014252.75
|
464388156786135.8
|
356760205214400.9
|
data_[Li10Cu10Ni4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.4040]
_cell_length_b [8.4314]
_cell_length_c [9.4957]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Cu5(NiO6)2]
_chemical_formula_sum '[Li10 Cu10 Ni4 O24]'
_cell_volume [431.9029]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2421 0.9104 0.7442 1
Li Li1 4 0.2473 0.0880 0.2579 1
Li Li2 2 0.0000 0.0821 0.5000 1
Cu Cu3 4 0.2448 0.2476 0.7479 1
Cu Cu4 2 0.0000 0.4166 0.5000 1
Cu Cu5 2 0.0000 0.5813 0.0000 1
Cu Cu6 2 0.0000 0.9201 0.0000 1
Ni Ni7 2 0.0000 0.2513 0.0000 1
Ni Ni8 2 0.0000 0.7525 0.5000 1
O O9 4 0.0935 0.0962 0.8709 1
O O10 4 0.0947 0.4077 0.8732 1
O O11 4 0.1034 0.5912 0.3774 1
O O12 4 0.1060 0.9000 0.3682 1
O O13 4 0.1729 0.7508 0.9044 1
O O14 4 0.1762 0.2562 0.4027 1
]
|
0.0
|
Ricci_MP
|
Li5Cu5(NiO6)2
|
13.933
|
14.5334
|
14.6669
|
14.5524
|
mp-705510
|
1
|
189780268402650.9
|
273051913346020.25
|
249296777037612.25
|
183558170352287.6
|
data_[Rb8Na2W4N10O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
W 2.3600 1.3500 0.7667
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.8271]
_cell_length_b [9.1147]
_cell_length_c [10.0637]
_cell_angle_alpha [81.8925]
_cell_angle_beta [65.7146]
_cell_angle_gamma [85.1488]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb4NaW2N5O]
_chemical_formula_sum '[Rb8 Na2 W4 N10 O2]'
_cell_volume [730.3389]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.1949 0.3419 0.7599 1
Rb Rb1 2 0.2310 0.9484 0.4183 1
Rb Rb2 2 0.2829 0.5398 0.2723 1
Rb Rb3 2 0.3602 0.7978 0.7343 1
Na Na4 2 0.1463 0.8869 0.0556 1
W W5 2 0.0655 0.1854 0.1765 1
W W6 2 0.4126 0.1206 0.9773 1
N N7 2 0.0144 0.9963 0.7307 1
N N8 2 0.0315 0.3084 0.3427 1
N N9 2 0.0319 0.7438 0.9481 1
N N10 2 0.0845 0.6310 0.5589 1
N N11 2 0.4229 0.0920 0.8034 1
O O12 2 0.2419 0.6318 0.5540 1
]
|
0.0
|
Ricci_MP
|
Rb4NaW2N5O
|
14.2783
|
14.4362
|
14.3967
|
14.2638
|
mp-772334
|
0
|
230769837839416.38
|
249127131938563.6
|
289333875588865.06
|
362382443457097.8
|
data_[Li6Fe6Te2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5229]
_cell_length_b [6.1294]
_cell_length_c [6.1039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7554]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Fe3TeO8]
_chemical_formula_sum '[Li6 Fe6 Te2 O16]'
_cell_volume [327.3265]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.5000 1
Li Li1 2 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.2500 0.2500 0.0000 1
Fe Fe3 2 0.0000 0.5000 0.5000 1
Te Te4 2 0.0000 0.0000 0.5000 1
O O5 8 0.0034 0.2315 0.2796 1
O O6 4 0.2218 0.0000 0.7198 1
O O7 4 0.2289 0.5000 0.7466 1
]
|
1.2481997833501302
|
Ricci_MP
|
Li3Fe3TeO8
|
14.3632
|
14.3964
|
14.4614
|
14.5592
|
mp-19085
|
1
|
1250258074767027.2
|
1965006996916855.2
|
2422764685122512.5
|
2790941324486139.0
|
data_[Ba8Mn4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3452]
_cell_length_b [8.3452]
_cell_length_c [8.3452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2MnWO6]
_chemical_formula_sum '[Ba8 Mn4 W4 O24]'
_cell_volume [581.1825]
_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 8 0.2500 0.2500 0.2500 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
W W2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2648 1
]
|
2.23029944393332
|
Ricci_MP
|
Ba2MnWO6
|
15.097
|
15.2934
|
15.3843
|
15.4458
|
mp-766153
|
0
|
519959179759630.7
|
550109415246353.8
|
546069553116582.5
|
528587076933060.25
|
data_[Li8Ni8B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.2891]
_cell_length_b [8.7510]
_cell_length_c [10.0042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5697]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiNiBO3]
_chemical_formula_sum '[Li8 Ni8 B8 O24]'
_cell_volume [462.8711]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1562 0.4928 0.1662 1
Li Li1 4 0.3414 0.0041 0.4153 1
Ni Ni2 4 0.1499 0.1702 0.1301 1
Ni Ni3 4 0.3437 0.3267 0.8812 1
B B4 4 0.1663 0.1673 0.6268 1
B B5 4 0.3306 0.3299 0.3760 1
O O6 4 0.0809 0.1694 0.9224 1
O O7 4 0.1928 0.4627 0.3659 1
O O8 4 0.2178 0.1910 0.3379 1
O O9 4 0.2797 0.3017 0.6728 1
O O10 4 0.3092 0.0369 0.6146 1
O O11 4 0.4100 0.3326 0.0896 1
]
|
3.2741961572625704
|
Ricci_MP
|
LiNiBO3
|
14.716
|
14.7404
|
14.7372
|
14.7231
|
mp-21836
|
1
|
85750009402499.45
|
232622439747010.25
|
427134353007088.2
|
733351802686623.4
|
data_[K12In72Se114]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.2264]
_cell_length_b [14.2264]
_cell_length_c [36.1909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [K2In12Se19]
_chemical_formula_sum '[K12 In72 Se114]'
_cell_volume [6343.3711]
_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
[
K K0 6 0.0000 0.0000 0.0788 1
K K1 6 0.0000 0.0000 0.4133 1
In In2 18 0.0172 0.5563 0.6593 1
In In3 18 0.0195 0.5549 0.1563 1
In In4 18 0.0463 0.4908 0.4541 1
In In5 18 0.0792 0.1927 0.2837 1
Se Se6 18 0.0159 0.5804 0.9007 1
Se Se7 18 0.0186 0.5885 0.3966 1
Se Se8 18 0.0331 0.8385 0.3470 1
Se Se9 18 0.0372 0.8460 0.8431 1
Se Se10 18 0.0608 0.2438 0.0446 1
Se Se11 18 0.0682 0.2554 0.5443 1
Se Se12 6 0.0000 0.0000 0.2490 1
]
|
0.8491040219674401
|
Ricci_MP
|
K2In12Se19
|
13.9332
|
14.3667
|
14.6306
|
14.8653
|
mp-2826
|
0
|
967880643117318.4
|
1616023709057339.8
|
1947926874079196.0
|
2013845466010583.2
|
data_[Lu12S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.7411]
_cell_length_b [6.7411]
_cell_length_c [18.2198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Lu2S3]
_chemical_formula_sum '[Lu12 S18]'
_cell_volume [717.0341]
_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
[
Lu Lu0 12 0.0000 0.0000 0.1511 1
S S1 18 0.0000 0.3034 0.2500 1
]
|
2.56729882734749
|
Ricci_MP
|
Lu2S3
|
14.9858
|
15.2084
|
15.2896
|
15.304
|
mp-680222
|
0
|
16798864997629.81
|
27804078367577.074
|
42458223144265.086
|
56774769446578.02
|
data_[Si48O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [22.9282]
_cell_length_b [22.9282]
_cell_length_c [9.8337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si48 O96]'
_cell_volume [4476.9839]
_cell_formula_units_Z [48]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 24 0.0745 0.4667 0.1541 1
Si Si1 24 0.1977 0.5307 0.3376 1
O O2 24 0.1315 0.4722 0.2593 1
O O3 12 0.0000 0.4046 0.1971 1
O O4 12 0.0722 0.5361 0.1590 1
O O5 12 0.0939 0.4552 0.0000 1
O O6 12 0.1849 0.5180 0.5000 1
O O7 12 0.2112 0.6056 0.2978 1
O O8 12 0.2628 0.5255 0.2907 1
]
|
5.59509590375776
|
Ricci_MP
|
SiO2
|
13.2253
|
13.4441
|
13.628
|
13.7542
|
mp-972405
|
1
|
6053130616612.919
|
116864539694805.8
|
440889353412335.25
|
1229008962861546.2
|
data_[U6Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0803]
_cell_length_b [4.0803]
_cell_length_c [9.3001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [U3Cl]
_chemical_formula_sum '[U6 Cl2]'
_cell_volume [154.8357]
_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 4 0.0000 0.5000 0.2500 1
U U1 2 0.0000 0.0000 0.5000 1
Cl Cl2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
U3Cl
|
12.782
|
14.0677
|
14.6443
|
15.0896
|
mp-10333
|
1
|
1303324500238343.8
|
2114844652582776.8
|
2120926901488603.2
|
1799601325414251.8
|
data_[Pr2Zn6P6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0625]
_cell_length_b [4.0625]
_cell_length_c [20.1752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Pr(ZnP)3]
_chemical_formula_sum '[Pr2 Zn6 P6]'
_cell_volume [288.3642]
_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
[
Pr Pr0 2 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.3333 0.6667 0.1299 1
Zn Zn2 2 0.3333 0.6667 0.7500 1
P P3 4 0.3333 0.6667 0.5883 1
P P4 2 0.3333 0.6667 0.2500 1
]
|
0.04659949486025
|
Ricci_MP
|
Pr(ZnP)3
|
15.1151
|
15.3253
|
15.3265
|
15.2552
|
mp-675010
|
0
|
532765005064195.25
|
643946573087572.1
|
715261669665124.6
|
774228397708711.5
|
data_[Cs2Hg2Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [6.4303]
_cell_length_b [6.4303]
_cell_length_c [8.8352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [CsHgCl3]
_chemical_formula_sum '[Cs2 Hg2 Cl6]'
_cell_volume [365.3283]
_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 0.0000 0.0000 0.0000 1
Hg Hg1 2 0.0000 0.5000 0.3801 1
Cl Cl2 4 0.2372 0.2628 0.6253 1
Cl Cl3 2 0.0000 0.5000 0.0603 1
]
|
2.066704604167
|
Ricci_MP
|
CsHgCl3
|
14.7265
|
14.8088
|
14.8545
|
14.8889
|
mp-562667
|
1
|
992420751590985.6
|
1311450400744696.0
|
1425521427679763.8
|
1373027175020366.0
|
data_[Ag12N20O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [13.4266]
_cell_length_b [6.1666]
_cell_length_c [9.3277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ag3N5O6]
_chemical_formula_sum '[Ag12 N20 O24]'
_cell_volume [772.2984]
_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
[
Ag Ag0 8 0.1362 0.0882 0.6063 1
Ag Ag1 4 0.0000 0.4235 0.0442 1
N N2 8 0.1982 0.3675 0.8762 1
N N3 4 0.0000 0.1477 0.2081 1
N N4 4 0.0000 0.1818 0.3335 1
N N5 4 0.0000 0.2121 0.4595 1
O O6 8 0.1135 0.3293 0.8193 1
O O7 8 0.2000 0.4265 0.0082 1
O O8 8 0.2226 0.1552 0.3069 1
]
|
2.16029815895347
|
Ricci_MP
|
Ag3N5O6
|
14.9967
|
15.1178
|
15.154
|
15.1377
|
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-21467
|
0
|
13872205460541.408
|
74820310051167.16
|
266784273824460.28
|
934057051104503.0
|
data_[Ti4Co8Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0874]
_cell_length_b [6.0874]
_cell_length_c [6.0874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TiCo2Sn]
_chemical_formula_sum '[Ti4 Co8 Sn4]'
_cell_volume [225.5780]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.5000 1
Co Co1 8 0.2500 0.2500 0.2500 1
Sn Sn2 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TiCo2Sn
|
13.1421
|
13.874
|
14.4262
|
14.9704
|
mp-554568
|
1
|
966717283430175.6
|
1391711356150418.2
|
1529612904663986.8
|
1475164273168759.0
|
data_[H40C12N4Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.4095]
_cell_length_b [7.7071]
_cell_length_c [5.4936]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [H10C3NClO]
_chemical_formula_sum '[H40 C12 N4 Cl4 O4]'
_cell_volume [610.0989]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0647 0.6325 0.7181 1
H H1 8 0.0809 0.5904 0.2625 1
H H2 8 0.1443 0.0225 0.0271 1
H H3 8 0.2061 0.5924 0.2636 1
H H4 4 0.0012 0.2500 0.0560 1
H H5 4 0.2203 0.2500 0.4512 1
C C6 8 0.1438 0.5896 0.1500 1
C C7 4 0.0612 0.7500 0.8297 1
N N8 4 0.1430 0.7500 0.9963 1
Cl Cl9 4 0.1073 0.2500 0.6415 1
O O10 4 0.2224 0.7500 0.8388 1
]
|
5.311702946547791
|
Ricci_MP
|
H10C3NClO
|
14.9853
|
15.1435
|
15.1846
|
15.1688
|
mp-756467
|
1
|
447046787834097.2
|
343630518249429.7
|
200780933098471.28
|
106361740752084.58
|
data_[Ti9Cu9P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6114]
_cell_length_b [8.6114]
_cell_length_c [20.9976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [TiCu(PO4)2]
_chemical_formula_sum '[Ti9 Cu9 P18 O72]'
_cell_volume [1348.5041]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 0.0000 0.0000 0.3567 1
Ti Ti1 3 0.0000 0.0000 0.6434 1
Ti Ti2 3 0.0000 0.0000 0.8573 1
Cu Cu3 3 0.0000 0.0000 0.0027 1
Cu Cu4 3 0.0000 0.0000 0.1448 1
Cu Cu5 3 0.0000 0.0000 0.5005 1
P P6 9 0.0031 0.7081 0.7502 1
P P7 9 0.0434 0.3764 0.9155 1
O O8 9 0.0002 0.8121 0.6908 1
O O9 9 0.0069 0.2027 0.1878 1
O O10 9 0.0228 0.1857 0.9215 1
O O11 9 0.0230 0.8359 0.4209 1
O O12 9 0.1453 0.6678 0.4767 1
O O13 9 0.1480 0.4782 0.9761 1
O O14 9 0.1674 0.4823 0.2483 1
O O15 9 0.1725 0.6922 0.7439 1
]
|
0.0
|
Ricci_MP
|
TiCu(PO4)2
|
14.6504
|
14.5361
|
14.3027
|
14.0268
|
mp-771576
|
0
|
2377113785205.404
|
3052188335109.076
|
10377394275180.512
|
45313516646933.37
|
data_[Li6Mn12P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.2144]
_cell_length_b [12.3187]
_cell_length_c [6.7161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [LiMn2(PO4)2]
_chemical_formula_sum '[Li6 Mn12 P12 O48]'
_cell_volume [897.9800]
_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
[
Li Li0 4 0.0008 0.4999 0.7507 1
Li Li1 2 0.0000 0.9884 0.0000 1
Mn Mn2 4 0.2221 0.1569 0.8882 1
Mn Mn3 4 0.2253 0.8402 0.3965 1
Mn Mn4 2 0.0000 0.2700 0.0000 1
Mn Mn5 2 0.0000 0.7356 0.5000 1
P P6 4 0.2362 0.1073 0.3752 1
P P7 4 0.2379 0.8908 0.8809 1
P P8 2 0.0000 0.2905 0.5000 1
P P9 2 0.0000 0.7100 0.0000 1
O O10 4 0.0474 0.7839 0.2115 1
O O11 4 0.0481 0.2193 0.7142 1
O O12 4 0.0953 0.3705 0.4848 1
O O13 4 0.0959 0.6301 0.9865 1
O O14 4 0.1249 0.4049 0.0580 1
O O15 4 0.1255 0.5965 0.5597 1
O O16 4 0.1601 0.1644 0.1457 1
O O17 4 0.1651 0.8346 0.6508 1
O O18 4 0.1726 0.9956 0.3503 1
O O19 4 0.1760 0.0009 0.8797 1
O O20 4 0.2237 0.1788 0.5589 1
O O21 4 0.2251 0.8175 0.0613 1
]
|
0.0
|
Ricci_MP
|
LiMn2(PO4)2
|
12.376
|
12.4846
|
13.0161
|
13.6562
|
mp-23333
|
1
|
194264623300061.6
|
500616217711372.2
|
871960318417238.4
|
1416529879605886.5
|
data_[Hg12Cl16O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [9.5373]
_cell_length_b [9.5373]
_cell_length_c [9.5373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Hg3Cl4O]
_chemical_formula_sum '[Hg12 Cl16 O4]'
_cell_volume [867.5014]
_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
[
Hg Hg0 12 0.0176 0.2694 0.8191 1
Cl Cl1 12 0.0297 0.3400 0.3053 1
Cl Cl2 4 0.0705 0.5705 0.9295 1
O O3 4 0.1785 0.3215 0.6785 1
]
|
1.4646936174277831
|
Ricci_MP
|
Hg3Cl4O
|
14.2884
|
14.6995
|
14.9405
|
15.1512
|
mp-770738
|
0
|
1222023692109691.5
|
1656150146080384.0
|
1803483447486782.8
|
1785100609192060.2
|
data_[Na6B2Sb2As2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
Sb 2.0500 1.4500 0.8300
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5018]
_cell_length_b [7.1086]
_cell_length_c [9.5539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Na3BSbAsO7]
_chemical_formula_sum '[Na6 B2 Sb2 As2 O14]'
_cell_volume [373.0797]
_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 0.2483 0.5076 0.2411 1
Na Na1 2 0.2345 0.2500 0.9327 1
B B2 2 0.2681 0.7500 0.9373 1
Sb Sb3 2 0.2250 0.7500 0.6647 1
As As4 2 0.2834 0.2500 0.5983 1
O O5 4 0.1770 0.0632 0.6963 1
O O6 2 0.0454 0.7500 0.8503 1
O O7 2 0.1754 0.2500 0.4236 1
O O8 2 0.2717 0.7500 0.0765 1
O O9 2 0.4087 0.7500 0.3951 1
O O10 2 0.4742 0.7500 0.8550 1
]
|
2.9313055092427103
|
Ricci_MP
|
Na3BSbAsO7
|
15.0871
|
15.2191
|
15.2561
|
15.2517
|
mp-9410
|
1
|
1675878102529405.2
|
2120747887181734.8
|
2313696615925841.0
|
2379850853950380.0
|
data_[C12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [6.5111]
_cell_length_b [6.5111]
_cell_length_c [4.7448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [C3N4]
_chemical_formula_sum '[C12 N16]'
_cell_volume [174.2042]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 6 0.0811 0.5172 0.7043 1
C C1 6 0.0891 0.8342 0.9927 1
N N2 6 0.0050 0.6853 0.2453 1
N N3 6 0.0499 0.3967 0.9733 1
N N4 2 0.0000 0.0000 0.4931 1
N N5 2 0.3333 0.6667 0.6287 1
]
|
3.7737971649321698
|
Ricci_MP
|
C3N4
|
15.2242
|
15.3265
|
15.3643
|
15.3765
|
mp-7171
|
1
|
16791217108894.217
|
33473905876065.8
|
67163833891579.84
|
141945561293956.97
|
data_[Tm4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.5863]
_cell_length_b [5.5863]
_cell_length_c [5.5863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TmP]
_chemical_formula_sum '[Tm4 P4]'
_cell_volume [174.3347]
_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
[
Tm Tm0 4 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TmP
|
13.2251
|
13.5247
|
13.8271
|
14.1521
|
mp-559984
|
0
|
178052675059459.62
|
142614027782148.16
|
119678585269476.28
|
97087221438263.05
|
data_[Rb32Al4Au12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [10.6118]
_cell_length_b [13.1553]
_cell_length_c [13.4902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Rb8AlAu3O4]
_chemical_formula_sum '[Rb32 Al4 Au12 O16]'
_cell_volume [1883.2459]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0136 0.7480 0.1384 1
Rb Rb1 4 0.0235 0.0481 0.9851 1
Rb Rb2 4 0.0975 0.4539 0.0099 1
Rb Rb3 4 0.1154 0.7642 0.8476 1
Rb Rb4 4 0.1528 0.8077 0.5612 1
Rb Rb5 4 0.1584 0.0282 0.2629 1
Rb Rb6 4 0.1784 0.4603 0.2670 1
Rb Rb7 4 0.2316 0.2479 0.8187 1
Al Al8 4 0.0546 0.2455 0.1380 1
Au Au9 4 0.0248 0.0248 0.7153 1
Au Au10 4 0.1893 0.1125 0.5537 1
Au Au11 4 0.1947 0.3386 0.5477 1
O O12 4 0.0331 0.8605 0.3354 1
O O13 4 0.0438 0.6356 0.3338 1
O O14 4 0.1036 0.2448 0.0087 1
O O15 4 0.1897 0.2437 0.2210 1
]
|
1.2244034281645602
|
Ricci_MP
|
Rb8AlAu3O4
|
14.2505
|
14.1542
|
14.078
|
13.9872
|
mp-568430
|
0
|
1088329123687946.0
|
1889804010874267.2
|
2374039253494466.0
|
2468565374344763.0
|
data_[Ba8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.9710]
_cell_length_b [7.9710]
_cell_length_c [7.9710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [BaRh2]
_chemical_formula_sum '[Ba8 Rh16]'
_cell_volume [506.4426]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.0000 0.0000 1
Rh Rh1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
BaRh2
|
15.0368
|
15.2764
|
15.3755
|
15.3924
|
mp-19350
|
1
|
516462795631063.7
|
818321085769566.0
|
1011961055231308.0
|
1155266466334676.8
|
data_[La4V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6774]
_cell_length_b [7.9417]
_cell_length_c [5.5909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaVO3]
_chemical_formula_sum '[La4 V4 O12]'
_cell_volume [252.0836]
_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 4 0.0438 0.7500 0.5113 1
V V1 4 0.0000 0.0000 0.0000 1
O O2 8 0.2140 0.0451 0.2925 1
O O3 4 0.0183 0.2500 0.9126 1
]
|
0.99800471444936
|
Ricci_MP
|
LaVO3
|
14.713
|
14.9129
|
15.0052
|
15.0627
|
mp-540620
|
1
|
218880983006610.16
|
279691122162044.88
|
329302604660367.06
|
359302439259417.75
|
data_[Mn4Mo6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.9042]
_cell_length_b [5.9042]
_cell_length_c [10.4401]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Mn2Mo3O8]
_chemical_formula_sum '[Mn4 Mo6 O16]'
_cell_volume [315.1818]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.3333 0.6667 0.5144 1
Mn Mn1 2 0.3333 0.6667 0.9500 1
Mo Mo2 6 0.1459 0.2917 0.2493 1
O O3 6 0.0261 0.5130 0.3587 1
O O4 6 0.1647 0.3293 0.6352 1
O O5 2 0.0000 0.0000 0.3880 1
O O6 2 0.3333 0.6667 0.1478 1
]
|
0.0
|
Ricci_MP
|
Mn2Mo3O8
|
14.3402
|
14.4467
|
14.5176
|
14.5555
|
mp-753486
|
1
|
525298327704114.3
|
1087065681842506.0
|
1555298022740505.2
|
2028207519938998.0
|
data_[Ba4Ca4I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [9.9750]
_cell_length_b [11.0547]
_cell_length_c [10.9867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [BaCaI4]
_chemical_formula_sum '[Ba4 Ca4 I16]'
_cell_volume [1211.5177]
_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 0.2705 1
Ca Ca1 4 0.2500 0.2500 0.7500 1
I I2 8 0.0000 0.0671 0.7315 1
I I3 8 0.2301 0.2500 0.0362 1
]
|
3.3933956242613
|
Ricci_MP
|
BaCaI4
|
14.7204
|
15.0363
|
15.1918
|
15.3071
|
mp-735529
|
0
|
255542241416529.25
|
200705823601285.6
|
154117088957292.78
|
114225719854189.95
|
data_[Fe2P2H12N2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [5.7345]
_cell_length_b [9.0213]
_cell_length_c [4.8108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [FePH6NO5]
_chemical_formula_sum '[Fe2 P2 H12 N2 O10]'
_cell_volume [248.8747]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.4772 0.0078 1
P P1 2 0.0000 0.6959 0.5783 1
H H2 4 0.1363 0.3102 0.5687 1
H H3 4 0.1486 0.0874 0.1231 1
H H4 2 0.0000 0.9537 0.9494 1
H H5 2 0.0000 0.9573 0.3103 1
N N6 2 0.0000 0.0222 0.1269 1
O O7 4 0.2190 0.6267 0.7257 1
O O8 2 0.0000 0.2988 0.6941 1
O O9 2 0.0000 0.6619 0.2660 1
O O10 2 0.0000 0.8671 0.6225 1
]
|
3.320795652122821
|
Ricci_MP
|
FePH6NO5
|
14.4075
|
14.3026
|
14.1879
|
14.0578
|
mp-763430
|
0
|
1064255669328044.4
|
1099856936096359.6
|
1023046210668080.0
|
865873288780024.6
|
data_[Li6Mn2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.9424]
_cell_length_b [8.7045]
_cell_length_c [4.9861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3MnF6]
_chemical_formula_sum '[Li6 Mn2 F12]'
_cell_volume [214.4232]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.3213 0.5000 1
Li Li1 2 0.0000 0.0000 0.5000 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
F F3 8 0.1644 0.1519 0.2740 1
F F4 4 0.2074 0.5000 0.2305 1
]
|
1.47940130631662
|
Ricci_MP
|
Li3MnF6
|
15.027
|
15.0413
|
15.0099
|
14.9375
|
mp-7438
|
1
|
117623223644054.77
|
524286230788630.8
|
1066985114627796.8
|
2267285351703180.5
|
data_[K2Zn2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.5799]
_cell_length_b [4.5799]
_cell_length_c [10.7295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [KZnSb]
_chemical_formula_sum '[K2 Zn2 Sb2]'
_cell_volume [194.9070]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.0000 0.0000 0.0000 1
Zn Zn1 2 0.3333 0.6667 0.7500 1
Sb Sb2 2 0.3333 0.6667 0.2500 1
]
|
0.44679731728927
|
Ricci_MP
|
KZnSb
|
14.0705
|
14.7196
|
15.0282
|
15.3555
|
mp-4206
|
1
|
237937283092210.97
|
489490449138169.2
|
814966224906979.1
|
1488676280080333.8
|
data_[U2As4Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
As 2.1800 1.1500 0.6600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9993]
_cell_length_b [3.9993]
_cell_length_c [9.5469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [UAs2Pd]
_chemical_formula_sum '[U2 As4 Pd2]'
_cell_volume [152.6991]
_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 0.2357 1
As As1 2 0.0000 0.0000 0.0000 1
As As2 2 0.0000 0.5000 0.6894 1
Pd Pd3 2 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
UAs2Pd
|
14.3765
|
14.6897
|
14.9111
|
15.1728
|
mp-697888
|
0
|
497652206226643.5
|
556043868303232.25
|
514085984234771.7
|
422864773731012.7
|
data_[Na4Cd2H8Se4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0966]
_cell_length_b [13.5935]
_cell_length_c [5.9241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5385]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2CdH4(SeO5)2]
_chemical_formula_sum '[Na4 Cd2 H8 Se4 O20]'
_cell_volume [470.6477]
_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 0.4228 0.1216 0.7519 1
Cd Cd1 2 0.0000 0.0000 0.0000 1
H H2 4 0.0992 0.2070 0.9966 1
H H3 4 0.3148 0.1571 0.1762 1
Se Se4 4 0.2361 0.6196 0.0745 1
O O5 4 0.0192 0.1734 0.4879 1
O O6 4 0.1963 0.1465 0.0222 1
O O7 4 0.2521 0.5403 0.8597 1
O O8 4 0.2879 0.5555 0.3290 1
O O9 4 0.4512 0.6989 0.0961 1
]
|
2.87110032245246
|
Ricci_MP
|
Na2CdH4(SeO5)2
|
14.6969
|
14.7451
|
14.711
|
14.6262
|
mp-780325
|
0
|
195572236308467.9
|
235261440680343.3
|
223717921599923.03
|
244802406531625.4
|
data_[Li4Mn4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.5427]
_cell_length_b [8.1159]
_cell_length_c [6.3251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiMnSiO4]
_chemical_formula_sum '[Li4 Mn4 Si4 O16]'
_cell_volume [284.5284]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.1733 0.2500 1
Mn Mn1 4 0.0000 0.5000 0.0000 1
Si Si2 4 0.0000 0.1539 0.7500 1
O O3 8 0.0000 0.2673 0.5365 1
O O4 8 0.2376 0.0276 0.7500 1
]
|
0.00990494372504
|
Ricci_MP
|
LiMnSiO4
|
14.2913
|
14.3716
|
14.3497
|
14.3888
|
mp-776515
|
0
|
324535099124833.7
|
358147313461168.8
|
397088304821959.3
|
674579813321007.6
|
data_[Ce4Fe4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7839]
_cell_length_b [7.7773]
_cell_length_c [5.4670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CeFeO3]
_chemical_formula_sum '[Ce4 Fe4 O12]'
_cell_volume [245.9248]
_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 0.0837 0.2500 0.5247 1
Fe Fe1 4 0.0000 0.0000 0.0000 1
O O2 8 0.1811 0.5681 0.3180 1
O O3 4 0.0470 0.7500 0.8641 1
]
|
0.6731007911609601
|
Ricci_MP
|
CeFeO3
|
14.5113
|
14.5541
|
14.5989
|
14.829
|
mp-756469
|
1
|
200963253861613.47
|
514062077819237.8
|
895351438030779.6
|
1498233489640179.2
|
data_[Dy4Lu4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8761]
_cell_length_b [8.2338]
_cell_length_c [5.6125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DyLuO3]
_chemical_formula_sum '[Dy4 Lu4 O12]'
_cell_volume [271.5483]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0531 0.2500 0.9870 1
Lu Lu1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1837 0.5723 0.1800 1
O O3 4 0.0714 0.7500 0.6393 1
]
|
4.63400343151449
|
Ricci_MP
|
DyLuO3
|
14.3031
|
14.711
|
14.952
|
15.1756
|
mp-19226
|
1
|
282584380231607.06
|
640154364933217.9
|
975439700116354.8
|
1309947033823103.0
|
data_[Na4Fe4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.1132]
_cell_length_b [6.9312]
_cell_length_c [5.1076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaFePO4]
_chemical_formula_sum '[Na4 Fe4 P4 O16]'
_cell_volume [322.6227]
_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 0.1518 0.2500 0.0285 1
Fe Fe1 4 0.0000 0.0000 0.5000 1
P P2 4 0.1755 0.7500 0.0343 1
O O3 8 0.1211 0.5680 0.1802 1
O O4 4 0.1162 0.7500 0.7480 1
O O5 4 0.1521 0.2500 0.5435 1
]
|
3.82759407082339
|
Ricci_MP
|
NaFePO4
|
14.4511
|
14.8063
|
14.9892
|
15.1173
|
mp-513
|
1
|
118180397079145.16
|
459753466390864.06
|
979994021779875.6
|
2069800490716432.0
|
data_[Er4Ge12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0226]
_cell_length_b [20.7574]
_cell_length_c [3.9345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ErGe3]
_chemical_formula_sum '[Er4 Ge12]'
_cell_volume [328.5245]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0000 0.4182 0.2500 1
Ge Ge1 4 0.0000 0.0403 0.2500 1
Ge Ge2 4 0.0000 0.1886 0.7500 1
Ge Ge3 4 0.0000 0.3094 0.7500 1
]
|
0.0
|
Ricci_MP
|
ErGe3
|
14.0725
|
14.6625
|
14.9912
|
15.3159
|
mp-29292
|
0
|
118985464027696.23
|
77594128510307.05
|
56566645185695.03
|
40362051073842.914
|
data_[B160H208]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [I4_1cd]
_cell_length_a [12.1300]
_cell_length_b [12.1300]
_cell_length_c [23.7739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [110]
_chemical_formula_structural [B10H13]
_chemical_formula_sum '[B160 H208]'
_cell_volume [3497.9983]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 16 0.0045 0.1916 0.9703 1
B B1 16 0.0126 0.3465 0.0601 1
B B2 16 0.0181 0.2067 0.5442 1
B B3 16 0.0278 0.4350 0.0001 1
B B4 16 0.0349 0.3411 0.9412 1
B B5 16 0.0554 0.3128 0.4963 1
B B6 16 0.0923 0.1538 0.7184 1
B B7 16 0.0979 0.1383 0.0212 1
B B8 16 0.1063 0.1440 0.7926 1
B B9 16 0.1135 0.2456 0.0717 1
H H10 16 0.0055 0.3590 0.8942 1
H H11 16 0.0254 0.3848 0.6022 1
H H12 16 0.0335 0.2150 0.6933 1
H H13 16 0.0418 0.1297 0.4392 1
H H14 16 0.0446 0.3751 0.2764 1
H H15 16 0.0472 0.1969 0.8222 1
H H16 16 0.0869 0.8418 0.0702 1
H H17 16 0.1097 0.1634 0.9664 1
H H18 16 0.1410 0.3177 0.9361 1
H H19 16 0.1468 0.2159 0.7562 1
H H20 16 0.1493 0.2240 0.1172 1
H H21 16 0.1509 0.3229 0.4845 1
H H22 16 0.1850 0.1997 0.0365 1
]
|
3.3335033683854403
|
Ricci_MP
|
B10H13
|
14.0755
|
13.8898
|
13.7526
|
13.606
|
mp-30502
|
1
|
143967797681065.72
|
329467908560201.8
|
485780756088602.4
|
635485940359478.2
|
data_[Tm4Cd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.2002]
_cell_length_b [10.7608]
_cell_length_c [4.8582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TmCd3]
_chemical_formula_sum '[Tm4 Cd12]'
_cell_volume [376.4112]
_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
[
Tm Tm0 4 0.0000 0.3686 0.2500 1
Cd Cd1 8 0.2155 0.0963 0.2500 1
Cd Cd2 4 0.0000 0.1775 0.7500 1
]
|
0.0
|
Ricci_MP
|
TmCd3
|
14.1583
|
14.5178
|
14.6864
|
14.8031
|
mp-770041
|
0
|
598735496712671.9
|
636523219392345.6
|
598029021248008.6
|
513639290415612.7
|
data_[Li6V2Cr4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.0209]
_cell_length_b [2.9721]
_cell_length_c [5.9544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9930]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3VCr2O6]
_chemical_formula_sum '[Li6 V2 Cr4 O12]'
_cell_volume [223.5985]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1691 0.0000 0.8344 1
Li Li1 2 0.0000 0.5000 0.5000 1
V V2 2 0.0000 0.5000 0.0000 1
Cr Cr3 4 0.1672 0.0000 0.3338 1
O O4 4 0.0052 0.0000 0.2390 1
O O5 4 0.1639 0.5000 0.0993 1
O O6 4 0.1719 0.5000 0.5691 1
]
|
1.87169422173431
|
Ricci_MP
|
Li3VCr2O6
|
14.7772
|
14.8038
|
14.7767
|
14.7107
|
mp-5618
|
0
|
953727398082822.6
|
1131826572603848.2
|
1092010262557473.0
|
978322567566251.4
|
data_[Mg4As4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6227]
_cell_length_b [8.6875]
_cell_length_c [4.8453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2613]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg2As2O7]
_chemical_formula_sum '[Mg4 As4 O14]'
_cell_volume [271.3405]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.3107 0.5000 1
As As1 4 0.2361 0.0000 0.8992 1
O O2 8 0.2340 0.1646 0.7069 1
O O3 4 0.0948 0.5000 0.7742 1
O O4 2 0.0000 0.0000 0.0000 1
]
|
3.0412939228048304
|
Ricci_MP
|
Mg2As2O7
|
14.9794
|
15.0538
|
15.0382
|
14.9905
|
mp-764186
|
0
|
328483980913438.25
|
343482378520805.8
|
238576938594686.75
|
269729445696486.6
|
data_[Mn6O5F7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.7942]
_cell_length_b [5.7489]
_cell_length_c [7.9077]
_cell_angle_alpha [84.6672]
_cell_angle_beta [87.0571]
_cell_angle_gamma [84.7869]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn6O5F7]
_chemical_formula_sum '[Mn6 O5 F7]'
_cell_volume [215.9021]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.4755 0.1699 0.3483 1
Mn Mn1 1 0.5155 0.8284 0.6477 1
Mn Mn2 1 0.5332 0.5224 0.0112 1
Mn Mn3 1 0.9889 0.6599 0.3230 1
Mn Mn4 1 0.9950 0.9877 0.0053 1
Mn Mn5 1 0.9969 0.3346 0.6695 1
O O6 1 0.2988 0.1264 0.5723 1
O O7 1 0.3033 0.4621 0.2381 1
O O8 1 0.6953 0.8750 0.4279 1
O O9 1 0.7042 0.5420 0.7618 1
O O10 1 0.8300 0.7164 0.0976 1
F F11 1 0.1757 0.2775 0.9101 1
F F12 1 0.1779 0.6257 0.5515 1
F F13 1 0.2086 0.9665 0.2172 1
F F14 1 0.3076 0.8041 0.8744 1
F F15 1 0.6921 0.1955 0.1210 1
F F16 1 0.7995 0.0435 0.7811 1
F F17 1 0.8019 0.3626 0.4421 1
]
|
0.14519994427696
|
Ricci_MP
|
Mn6O5F7
|
14.5165
|
14.5359
|
14.3776
|
14.4309
|
mp-570956
|
0
|
107599224838555.42
|
222387823345004.84
|
411136871268782.56
|
776744256637737.5
|
data_[Nd8Co8Sb24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [12.7570]
_cell_length_b [6.2026]
_cell_length_c [12.1479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [NdCoSb3]
_chemical_formula_sum '[Nd8 Co8 Sb24]'
_cell_volume [961.2079]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.2995 0.7500 0.0000 1
Nd Nd1 4 0.3031 0.2221 0.2500 1
Co Co2 8 0.0981 0.0384 0.6361 1
Sb Sb3 8 0.4973 0.0149 0.6243 1
Sb Sb4 4 0.0279 0.7500 0.0000 1
Sb Sb5 4 0.0554 0.1143 0.2500 1
Sb Sb6 4 0.2140 0.7306 0.2500 1
Sb Sb7 4 0.2194 0.2500 0.0000 1
]
|
0.0
|
Ricci_MP
|
NdCoSb3
|
14.0318
|
14.3471
|
14.614
|
14.8903
|
mp-10488
|
0
|
555404717259998.8
|
1036072634182828.0
|
1428468125989202.5
|
1814421193325832.0
|
data_[Cs4Ti2Ag4S8]
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
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4_2/mcm]
_cell_length_a [6.1097]
_cell_length_b [6.1097]
_cell_length_c [14.0048]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [132]
_chemical_formula_structural [Cs2Ti(AgS2)2]
_chemical_formula_sum '[Cs4 Ti2 Ag4 S8]'
_cell_volume [522.7814]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2354 0.2354 0.0000 1
Ti Ti1 2 0.5000 0.5000 0.2500 1
Ag Ag2 4 0.0000 0.5000 0.2500 1
S S3 8 0.2865 0.2865 0.3489 1
]
|
1.60880504226285
|
Ricci_MP
|
Cs2Ti(AgS2)2
|
14.7446
|
15.0154
|
15.1549
|
15.2587
|
mp-40143
|
0
|
858106195874439.0
|
802992504276267.1
|
706097777709033.2
|
569772637425788.6
|
data_[Cs4K2Zr2O2F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [6.6786]
_cell_length_b [6.6786]
_cell_length_c [9.5282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Cs2KZrOF5]
_chemical_formula_sum '[Cs4 K2 Zr2 O2 F10]'
_cell_volume [424.9921]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.5000 0.2481 1
K K1 2 0.0000 0.0000 0.5027 1
Zr Zr2 2 0.0000 0.0000 0.9821 1
O O3 2 0.0000 0.0000 0.7832 1
F F4 8 0.2214 0.2214 0.0040 1
F F5 2 0.0000 0.0000 0.2198 1
]
|
4.876606524318321
|
Ricci_MP
|
Cs2KZrOF5
|
14.9335
|
14.9047
|
14.8489
|
14.7557
|
mp-565386
|
0
|
286003001202223.5
|
244312531759017.88
|
216872676505378.75
|
188775736552021.72
|
data_[Y8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [14.1981]
_cell_length_b [10.1375]
_cell_length_c [10.2613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Y2(MoO4)3]
_chemical_formula_sum '[Y8 Mo12 O48]'
_cell_volume [1476.9481]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.1175 0.2507 0.9691 1
Mo Mo1 8 0.1432 0.1093 0.6155 1
Mo Mo2 4 0.0000 0.4720 0.2500 1
O O3 8 0.0333 0.1808 0.5678 1
O O4 8 0.0653 0.3697 0.1400 1
O O5 8 0.0801 0.4256 0.8396 1
O O6 8 0.1388 0.0655 0.0890 1
O O7 8 0.1626 0.1423 0.7852 1
O O8 8 0.2363 0.1799 0.5199 1
]
|
3.92290194279304
|
Ricci_MP
|
Y2(MoO4)3
|
14.4564
|
14.3879
|
14.3362
|
14.2759
|
mp-16102
|
1
|
236304880276945.3
|
589128967085015.5
|
1007553178867036.4
|
1664797500966136.2
|
data_[Zn4Ag8P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.9036]
_cell_length_b [7.9036]
_cell_length_c [10.6122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [ZnAg2P2O7]
_chemical_formula_sum '[Zn4 Ag8 P8 O28]'
_cell_volume [662.9047]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.5000 0.2500 1
Ag Ag1 4 0.1395 0.8605 0.5000 1
Ag Ag2 4 0.2008 0.7992 0.0000 1
P P3 8 0.1372 0.1372 0.2114 1
O O4 16 0.0798 0.3050 0.1502 1
O O5 8 0.1346 0.1346 0.3547 1
O O6 4 0.0000 0.0000 0.1573 1
]
|
2.11420207469463
|
Ricci_MP
|
ZnAg2P2O7
|
14.3735
|
14.7702
|
15.0033
|
15.2214
|
mp-765328
|
0
|
113505343035473.14
|
147270385244533.75
|
159081693818068.84
|
156559869449739.34
|
data_[Li24V3Ni9P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.7938]
_cell_length_b [8.7938]
_cell_length_c [20.6097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li8VNi3(PO4)6]
_chemical_formula_sum '[Li24 V3 Ni9 P18 O72]'
_cell_volume [1380.2388]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 9 0.0318 0.6159 0.2594 1
Li Li1 9 0.0878 0.3731 0.0709 1
Li Li2 3 0.0000 0.0000 0.4995 1
Li Li3 3 0.0000 0.0000 0.9821 1
V V4 3 0.0000 0.0000 0.1440 1
Ni Ni5 3 0.0000 0.0000 0.3541 1
Ni Ni6 3 0.0000 0.0000 0.6474 1
Ni Ni7 3 0.0000 0.0000 0.8535 1
P P8 9 0.0007 0.2959 0.2511 1
P P9 9 0.0026 0.7041 0.7513 1
O O10 9 0.0178 0.8078 0.8114 1
O O11 9 0.0235 0.8358 0.0829 1
O O12 9 0.0311 0.8060 0.6874 1
O O13 9 0.0391 0.8437 0.4215 1
O O14 9 0.1375 0.4492 0.9809 1
O O15 9 0.1574 0.4732 0.8592 1
O O16 9 0.1598 0.4711 0.5858 1
O O17 9 0.1846 0.4638 0.2433 1
]
|
1.5915938419714002
|
Ricci_MP
|
Li8VNi3(PO4)6
|
14.055
|
14.1681
|
14.2016
|
14.1947
|
mp-772394
|
0
|
115009894732013.36
|
105493168972781.98
|
83419635524273.66
|
61680292414966.09
|
data_[Li4Nb2Ni6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nb 1.6000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [5.8762]
_cell_length_b [5.8762]
_cell_length_c [9.6364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Li2NbNi3O8]
_chemical_formula_sum '[Li4 Nb2 Ni6 O16]'
_cell_volume [288.1637]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0000 0.0000 0.4924 1
Li Li1 2 0.3333 0.6667 0.8939 1
Nb Nb2 2 0.3333 0.6667 0.4961 1
Ni Ni3 6 0.1685 0.3370 0.2154 1
O O4 6 0.0341 0.5171 0.3424 1
O O5 6 0.1639 0.3278 0.5926 1
O O6 2 0.0000 0.0000 0.3025 1
O O7 2 0.3333 0.6667 0.1182 1
]
|
0.0
|
Ricci_MP
|
Li2NbNi3O8
|
14.0607
|
14.0232
|
13.9213
|
13.7901
|
mp-20846
|
0
|
184361057143365.12
|
195758414484528.75
|
167495996652865.38
|
167432736526482.4
|
data_[Ca8In16Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
In 1.7800 1.5500 0.9400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.0664]
_cell_length_b [7.9606]
_cell_length_c [5.7638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaIn2Ir]
_chemical_formula_sum '[Ca8 In16 Ir8]'
_cell_volume [737.1729]
_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
[
Ca Ca0 4 0.1024 0.7500 0.7520 1
Ca Ca1 4 0.1382 0.2500 0.5389 1
In In2 8 0.0393 0.5541 0.2483 1
In In3 8 0.2122 0.0499 0.0330 1
Ir Ir4 4 0.0703 0.2500 0.0207 1
Ir Ir5 4 0.1858 0.7500 0.2659 1
]
|
0.0
|
Ricci_MP
|
CaIn2Ir
|
14.2657
|
14.2917
|
14.224
|
14.2238
|
mp-6708
|
0
|
761214414339655.4
|
795952344446051.6
|
750516132448822.6
|
657651481833861.6
|
data_[Rb2Nb4P2S20]
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
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [7.5688]
_cell_length_b [8.0810]
_cell_length_c [13.1240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [RbNb2PS10]
_chemical_formula_sum '[Rb2 Nb4 P2 S20]'
_cell_volume [755.2394]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.4005 0.0067 0.0416 1
Nb Nb1 2 0.8687 0.4433 0.3155 1
Nb Nb2 2 0.8713 0.4426 0.0268 1
P P3 2 0.0086 0.1197 0.2002 1
S S4 2 0.1157 0.3625 0.2199 1
S S5 2 0.1212 0.3789 0.4980 1
S S6 2 0.1251 0.3850 0.9428 1
S S7 2 0.1986 0.0597 0.7428 1
S S8 2 0.6190 0.3789 0.8510 1
S S9 2 0.6205 0.3808 0.3953 1
S S10 2 0.6262 0.4569 0.1236 1
S S11 2 0.8087 0.3462 0.6589 1
S S12 2 0.8358 0.1258 0.2926 1
S S13 2 0.8542 0.1218 0.0363 1
]
|
1.54409637144377
|
Ricci_MP
|
RbNb2PS10
|
14.8815
|
14.9009
|
14.8754
|
14.818
|
mp-765042
|
0
|
142409967429311.22
|
143347273536493.28
|
156684983982401.25
|
175371121205094.2
|
data_[Li4V2Cr2P4H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1680]
_cell_length_b [7.3818]
_cell_length_c [10.6540]
_cell_angle_alpha [104.4885]
_cell_angle_beta [97.0433]
_cell_angle_gamma [108.9525]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li2VCrP2(HO5)2]
_chemical_formula_sum '[Li4 V2 Cr2 P4 H4 O20]'
_cell_volume [362.8425]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.0487 0.1255 0.3020 1
Li Li1 2 0.4518 0.3767 0.1991 1
V V2 1 0.0000 0.0000 0.0000 1
V V3 1 0.5000 0.0000 0.5000 1
Cr Cr4 1 0.0000 0.5000 0.0000 1
Cr Cr5 1 0.5000 0.5000 0.5000 1
P P6 2 0.0044 0.4490 0.6803 1
P P7 2 0.4978 0.0529 0.8197 1
H H8 2 0.1704 0.1927 0.5298 1
H H9 2 0.3309 0.3123 0.9707 1
O O10 2 0.1236 0.7785 0.3977 1
O O11 2 0.1342 0.4886 0.8283 1
O O12 2 0.1846 0.3012 0.0235 1
O O13 2 0.2165 0.4499 0.3305 1
O O14 2 0.2446 0.9463 0.8732 1
O O15 2 0.2573 0.5547 0.6258 1
O O16 2 0.2826 0.0499 0.1700 1
O O17 2 0.3118 0.2025 0.4745 1
O O18 2 0.3686 0.0157 0.6721 1
O O19 2 0.3745 0.7205 0.1018 1
]
|
2.14470603600169
|
Ricci_MP
|
Li2VCrP2(HO5)2
|
14.1535
|
14.1564
|
14.195
|
14.244
|
mp-625959
|
0
|
771758568824526.1
|
762281887694863.6
|
698604948185288.6
|
603227920076325.8
|
data_[Ta16H32O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [9.5013]
_cell_length_b [11.4434]
_cell_length_c [11.1491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Ta2H4O7]
_chemical_formula_sum '[Ta16 H32 O56]'
_cell_volume [1212.2024]
_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
[
Ta Ta0 16 0.1003 0.1413 0.0128 1
H H1 16 0.1208 0.2535 0.6402 1
H H2 8 0.0000 0.0000 0.2948 1
H H3 8 0.0000 0.0000 0.5894 1
O O4 16 0.0054 0.2415 0.1161 1
O O5 16 0.0085 0.1541 0.8585 1
O O6 8 0.0000 0.0000 0.0473 1
O O7 8 0.0000 0.0000 0.3825 1
O O8 8 0.0000 0.0000 0.6767 1
]
|
3.8920034164200095
|
Ricci_MP
|
Ta2H4O7
|
14.8875
|
14.8821
|
14.8442
|
14.7805
|
mp-19102
|
1
|
422066122323679.75
|
733941008422959.1
|
892936008200628.6
|
1063112808006093.6
|
data_[Sr4Fe2O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9095]
_cell_length_b [3.9095]
_cell_length_c [12.5554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr2FeO4]
_chemical_formula_sum '[Sr4 Fe2 O8]'
_cell_volume [191.8986]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.3572 1
Fe Fe1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0000 0.0000 0.1580 1
O O3 4 0.0000 0.5000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sr2FeO4
|
14.6254
|
14.8657
|
14.9508
|
15.0266
|
mp-772724
|
0
|
1775454673515452.8
|
2101718217017848.0
|
2280635981293841.0
|
2411686825629745.0
|
data_[Sn8B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.3718]
_cell_length_b [8.9080]
_cell_length_c [12.4929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [SnBO3]
_chemical_formula_sum '[Sn8 B8 O24]'
_cell_volume [584.4548]
_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
[
Sn Sn0 4 0.2381 0.3779 0.1258 1
Sn Sn1 4 0.3279 0.1793 0.8700 1
B B2 4 0.1778 0.2950 0.6221 1
B B3 4 0.3179 0.1599 0.3716 1
O O4 4 0.0820 0.3414 0.8938 1
O O5 4 0.1561 0.1866 0.7025 1
O O6 4 0.1848 0.2931 0.3454 1
O O7 4 0.1898 0.0277 0.3787 1
O O8 4 0.3692 0.3941 0.6278 1
O O9 4 0.4580 0.2121 0.0384 1
]
|
2.37579871343274
|
Ricci_MP
|
SnBO3
|
15.2493
|
15.3226
|
15.3581
|
15.3823
|
mp-780918
|
1
|
128829678012362.02
|
323964821218400.7
|
580534845292659.8
|
1018477020407302.4
|
data_[Li8Mn4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [11.0201]
_cell_length_b [5.1399]
_cell_length_c [6.3652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li2MnSiO4]
_chemical_formula_sum '[Li8 Mn4 Si4 O16]'
_cell_volume [360.5408]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0730 0.2970 0.8695 1
Li Li1 4 0.1586 0.6892 0.1194 1
Mn Mn2 4 0.1674 0.6946 0.6156 1
Si Si3 4 0.0860 0.1898 0.3682 1
O O4 4 0.0535 0.6959 0.8735 1
O O5 4 0.0853 0.8677 0.3610 1
O O6 4 0.1543 0.2999 0.1539 1
O O7 4 0.1621 0.2834 0.5810 1
]
|
2.97089807275901
|
Ricci_MP
|
Li2MnSiO4
|
14.11
|
14.5105
|
14.7638
|
15.008
|
mp-7798
|
1
|
116253233697863.7
|
331871659524538.25
|
616863355330437.9
|
1122009385656333.6
|
data_[Mg4Ge4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.5512]
_cell_length_b [6.6677]
_cell_length_c [5.2259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [MgGeN2]
_chemical_formula_sum '[Mg4 Ge4 N8]'
_cell_volume [193.4302]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0848 0.6233 0.0002 1
Ge Ge1 4 0.0734 0.1257 0.0075 1
N N2 4 0.0601 0.1069 0.3670 1
N N3 4 0.1006 0.6436 0.4054 1
]
|
2.6358034862150403
|
Ricci_MP
|
MgGeN2
|
14.0654
|
14.521
|
14.7902
|
15.05
|
mp-26172
|
0
|
19182933794517.01
|
43699650900236.55
|
81062565599110.38
|
136739448831774.77
|
data_[Sn2P6O18]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6449]
_cell_length_b [7.0746]
_cell_length_c [7.8468]
_cell_angle_alpha [83.5209]
_cell_angle_beta [80.4434]
_cell_angle_gamma [82.8195]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sn(PO3)3]
_chemical_formula_sum '[Sn2 P6 O18]'
_cell_volume [359.3044]
_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 0.0054 0.2172 0.1550 1
P P1 2 0.1744 0.6931 0.2098 1
P P2 2 0.1764 0.1627 0.5513 1
P P3 2 0.3570 0.3761 0.7863 1
O O4 2 0.0564 0.7380 0.3991 1
O O5 2 0.1015 0.5207 0.1565 1
O O6 2 0.1442 0.8707 0.0810 1
O O7 2 0.2047 0.9700 0.6527 1
O O8 2 0.2132 0.1674 0.3562 1
O O9 2 0.2848 0.2369 0.9365 1
O O10 2 0.2978 0.5885 0.7884 1
O O11 2 0.3121 0.3125 0.6047 1
O O12 2 0.3974 0.6546 0.2565 1
]
|
0.0
|
Ricci_MP
|
Sn(PO3)3
|
13.2829
|
13.6405
|
13.9088
|
14.1359
|
mp-560045
|
0
|
599022032455237.4
|
618659844292357.4
|
590755146987791.0
|
515367111522062.8
|
data_[H40C8S8N16Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [7.6257]
_cell_length_b [7.6257]
_cell_length_c [18.8154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [H5CSN2Cl]
_chemical_formula_sum '[H40 C8 S8 N16 Cl8]'
_cell_volume [1094.1516]
_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
[
H H0 8 0.0019 0.7275 0.4664 1
H H1 8 0.0654 0.1818 0.7164 1
H H2 8 0.1013 0.3191 0.0490 1
H H3 8 0.1357 0.1390 0.3905 1
H H4 8 0.1944 0.2299 0.7927 1
C C5 8 0.1690 0.6789 0.5483 1
S S6 8 0.1311 0.3194 0.3889 1
N N7 8 0.0111 0.6954 0.5192 1
N N8 8 0.1861 0.1973 0.7398 1
Cl Cl9 8 0.1449 0.8463 0.3626 1
]
|
4.340800960354215
|
Ricci_MP
|
H5CSN2Cl
|
14.7774
|
14.7915
|
14.7714
|
14.7121
|
mp-2315
|
1
|
205828283424441.5
|
323199386353739.3
|
431885667871371.2
|
619190031874013.1
|
data_[Na4B60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.8474]
_cell_length_b [10.3009]
_cell_length_c [8.4165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [NaB15]
_chemical_formula_sum '[Na4 B60]'
_cell_volume [506.9535]
_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 0.2500 0.6612 1
B B1 16 0.1607 0.4521 0.8346 1
B B2 16 0.2476 0.0811 0.0367 1
B B3 8 0.0000 0.1012 0.1530 1
B B4 8 0.0000 0.1453 0.3938 1
B B5 8 0.0000 0.1648 0.9537 1
B B6 4 0.0000 0.2500 0.2530 1
]
|
0.0
|
Ricci_MP
|
NaB15
|
14.3135
|
14.5095
|
14.6354
|
14.7918
|
mp-954
|
1
|
1182330456811545.0
|
1123512385796078.0
|
917065796236517.0
|
780134894299691.4
|
data_[Ba1B6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2801]
_cell_length_b [4.2801]
_cell_length_c [4.2801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BaB6]
_chemical_formula_sum '[Ba1 B6]'
_cell_volume [78.4097]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
B B1 6 0.2055 0.5000 0.5000 1
]
|
0.03540201040186
|
Ricci_MP
|
BaB6
|
15.0727
|
15.0506
|
14.9624
|
14.8922
|
mp-672205
|
0
|
267470171877756.1
|
200760061436636.0
|
95584683812821.12
|
16033129412195.203
|
data_[Ce4C24N36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.6840]
_cell_length_b [10.4459]
_cell_length_c [10.1680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ce(C2N3)3]
_chemical_formula_sum '[Ce4 C24 N36]'
_cell_volume [1028.5705]
_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 0.2989 0.2500 1
C C1 16 0.0865 0.3409 0.6760 1
C C2 8 0.2223 0.3632 0.7500 1
N N3 16 0.1217 0.1508 0.5863 1
N N4 8 0.0000 0.1353 0.5817 1
N N5 8 0.1522 0.1478 0.2500 1
N N6 4 0.0000 0.4515 0.7500 1
]
|
0.1975002326974789
|
Ricci_MP
|
Ce(C2N3)3
|
14.4273
|
14.3027
|
13.9804
|
13.205
|
mp-22901
|
1
|
152004306102560.3
|
403872134276293.7
|
736537511755955.4
|
1337333336418435.0
|
data_[K1I1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.3464]
_cell_length_b [4.3464]
_cell_length_c [4.3464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [KI]
_chemical_formula_sum '[K1 I1]'
_cell_volume [82.1077]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
I I1 1 0.5000 0.5000 0.5000 1
]
|
3.24000505344248
|
Ricci_MP
|
KI
|
14.1819
|
14.6062
|
14.8672
|
15.1262
|
mp-763032
|
1
|
281580188032695.8
|
282047105971651.94
|
260918843437641.6
|
165452357521760.34
|
data_[Fe8O6F10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7626]
_cell_length_b [4.7704]
_cell_length_c [12.5599]
_cell_angle_alpha [91.2549]
_cell_angle_beta [90.4089]
_cell_angle_gamma [91.4214]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Fe4O3F5]
_chemical_formula_sum '[Fe8 O6 F10]'
_cell_volume [285.1870]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0169 0.0349 0.2407 1
Fe Fe1 2 0.4807 0.5394 0.8657 1
Fe Fe2 2 0.4816 0.4886 0.3886 1
Fe Fe3 1 0.0000 0.0000 0.0000 1
Fe Fe4 1 0.0000 0.0000 0.5000 1
O O5 2 0.1858 0.8054 0.8746 1
O O6 2 0.2875 0.2873 0.5048 1
O O7 2 0.3170 0.3078 0.2525 1
F F8 2 0.1886 0.8060 0.6287 1
F F9 2 0.1910 0.8128 0.3698 1
F F10 2 0.2179 0.7896 0.1314 1
F F11 2 0.2832 0.2933 0.7526 1
F F12 2 0.3192 0.3200 0.9990 1
]
|
0.69870670337322
|
Ricci_MP
|
Fe4O3F5
|
14.4496
|
14.4503
|
14.4165
|
14.2187
|
mp-25659
|
1
|
247559649618064.1
|
188057654136543.56
|
144436478256189.53
|
109141212793021.77
|
data_[Co4Bi4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3041]
_cell_length_b [11.4186]
_cell_length_c [7.6459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.3523]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoBiPO5]
_chemical_formula_sum '[Co4 Bi4 P4 O20]'
_cell_volume [425.1414]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.4431 0.0819 0.8174 1
Bi Bi1 4 0.0715 0.1002 0.1895 1
P P2 4 0.1845 0.6513 0.9727 1
O O3 4 0.1324 0.1736 0.6207 1
O O4 4 0.2428 0.0222 0.9862 1
O O5 4 0.2593 0.5828 0.1624 1
O O6 4 0.2847 0.5806 0.8386 1
O O7 4 0.3125 0.7235 0.5087 1
]
|
2.80360248478773
|
Ricci_MP
|
CoBiPO5
|
14.3937
|
14.2743
|
14.1597
|
14.038
|
mp-11902
|
1
|
443570757636996.3
|
922490152538961.6
|
1297101061240925.2
|
1622200108548290.0
|
data_[Ba4Ge2Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2188]
_cell_length_b [7.1800]
_cell_length_c [9.2642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba2GeSe4]
_chemical_formula_sum '[Ba4 Ge2 Se8]'
_cell_volume [455.3213]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.2212 0.2500 0.5497 1
Ba Ba1 2 0.2740 0.2500 0.0707 1
Ge Ge2 2 0.2119 0.7500 0.2929 1
Se Se3 4 0.0039 0.5086 0.7682 1
Se Se4 2 0.3736 0.7500 0.5611 1
Se Se5 2 0.4119 0.7500 0.1307 1
]
|
1.4002025735920902
|
Ricci_MP
|
Ba2GeSe4
|
14.647
|
14.965
|
15.113
|
15.2101
|
mp-8938
|
1
|
770998429907670.1
|
1304173005854301.2
|
977445925633540.4
|
371691550969676.6
|
data_[Si6Mo3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [4.6165]
_cell_length_b [4.6165]
_cell_length_c [6.6175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [Si2Mo]
_chemical_formula_sum '[Si6 Mo3]'
_cell_volume [122.1364]
_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 0.1639 0.3279 0.5000 1
Mo Mo1 3 0.0000 0.5000 0.1667 1
]
|
0.14009780980321
|
Ricci_MP
|
Si2Mo
|
14.8871
|
15.1153
|
14.9901
|
14.5702
|
mp-570079
|
0
|
988791627029439.4
|
1395093960132474.8
|
1708253298135508.8
|
2048274727411296.0
|
data_[Al10C6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.3087]
_cell_length_b [3.3087]
_cell_length_c [21.8276]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Al5C3N]
_chemical_formula_sum '[Al10 C6 N2]'
_cell_volume [206.9447]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0000 0.0000 0.1590 1
Al Al1 2 0.0000 0.0000 0.3475 1
Al Al2 2 0.3333 0.6667 0.0447 1
Al Al3 2 0.3333 0.6667 0.2624 1
Al Al4 2 0.3333 0.6667 0.4528 1
C C5 2 0.0000 0.0000 0.0023 1
C C6 2 0.0000 0.0000 0.2489 1
C C7 2 0.3333 0.6667 0.3658 1
N N8 2 0.3333 0.6667 0.1297 1
]
|
0.8542061564411901
|
Ricci_MP
|
Al5C3N
|
14.9951
|
15.1446
|
15.2326
|
15.3114
|
mp-8121
|
1
|
82807175244447.94
|
464538561452391.2
|
1077284270203171.4
|
1953358882772374.8
|
data_[Sm2Cu2Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.1910]
_cell_length_b [4.1910]
_cell_length_c [7.7472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SmCuSi]
_chemical_formula_sum '[Sm2 Cu2 Si2]'
_cell_volume [117.8461]
_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
[
Sm Sm0 2 0.0000 0.0000 0.0000 1
Si Si1 2 0.3333 0.6667 0.7500 1
Cu Cu2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
SmCuSi
|
13.9181
|
14.667
|
15.0323
|
15.2908
|
mp-556859
|
1
|
1014775299838217.0
|
1588810812884553.8
|
2048886730117312.0
|
2580491462288161.0
|
data_[Hg8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7364]
_cell_length_b [5.8221]
_cell_length_c [7.4284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HgO]
_chemical_formula_sum '[Hg8 O8]'
_cell_volume [291.2837]
_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
[
Hg Hg0 2 0.1140 0.7500 0.3780 1
Hg Hg1 2 0.1216 0.7500 0.8760 1
Hg Hg2 2 0.3787 0.2500 0.1176 1
Hg Hg3 2 0.3860 0.2500 0.6173 1
O O4 2 0.1345 0.2500 0.2813 1
O O5 2 0.1413 0.2500 0.7803 1
O O6 2 0.3650 0.7500 0.5415 1
O O7 2 0.3717 0.7500 0.0404 1
]
|
1.19900160133125
|
Ricci_MP
|
HgO
|
15.0064
|
15.2011
|
15.3115
|
15.4117
|
mp-5145
|
1
|
2101381303826964.8
|
3316323900041408.0
|
3863638076246753.5
|
4060213911467773.5
|
data_[Ag18As6Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [11.4621]
_cell_length_b [11.4621]
_cell_length_c [9.3056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [Ag3AsSe3]
_chemical_formula_sum '[Ag18 As6 Se18]'
_cell_volume [1058.7819]
_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
[
Ag Ag0 18 0.0706 0.7084 0.9485 1
As As1 6 0.0000 0.0000 0.4969 1
Se Se2 18 0.0991 0.2169 0.1246 1
]
|
0.8419066109364701
|
Ricci_MP
|
Ag3AsSe3
|
15.3225
|
15.5207
|
15.587
|
15.6085
|
mp-738629
|
0
|
23181989932711.27
|
19206510687564.207
|
15894988424224.58
|
12755998486653.477
|
data_[Cs4Ga4H96S8O80]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ga 1.8100 1.3000 0.7600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.4327]
_cell_length_b [12.4327]
_cell_length_c [12.4327]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CsGaH24(SO10)2]
_chemical_formula_sum '[Cs4 Ga4 H96 S8 O80]'
_cell_volume [1921.7495]
_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 4 0.0000 0.0000 0.5000 1
Ga Ga1 4 0.0000 0.0000 0.0000 1
H H2 24 0.0091 0.2306 0.2784 1
H H3 24 0.0224 0.2064 0.9353 1
H H4 24 0.0238 0.7025 0.4385 1
H H5 24 0.1277 0.2219 0.3187 1
S S6 8 0.1720 0.6720 0.8280 1
O O7 24 0.0006 0.6589 0.5019 1
O O8 24 0.0526 0.2111 0.3424 1
O O9 24 0.0622 0.7199 0.8364 1
O O10 8 0.2418 0.7418 0.7582 1
]
|
5.237606577467856
|
Ricci_MP
|
CsGaH24(SO10)2
|
13.3652
|
13.2834
|
13.2013
|
13.1057
|
mp-772245
|
1
|
52513494759077.84
|
48067122171780.16
|
160729544073235.53
|
417497840760837.5
|
data_[Cr3Pt3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.9776]
_cell_length_b [2.9776]
_cell_length_c [18.4221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CrPtO2]
_chemical_formula_sum '[Cr3 Pt3 O6]'
_cell_volume [141.4514]
_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
[
Cr Cr0 3 -0.0000 -0.0000 0.5000 1
Pt Pt1 3 -0.0000 -0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1102 1
]
|
0.0
|
Ricci_MP
|
CrPtO2
|
13.7203
|
13.6818
|
14.2061
|
14.6207
|
mp-638765
|
1
|
4014240937112214.5
|
5075876172452841.0
|
5582560461302849.0
|
5897210282547318.0
|
data_[Al4O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [2.8338]
_cell_length_b [4.9360]
_cell_length_c [9.0431]
_cell_angle_alpha [81.6882]
_cell_angle_beta [85.1945]
_cell_angle_gamma [88.5163]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al4 O6]'
_cell_volume [124.7089]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.0733 0.3387 0.8168 1
Al Al1 2 0.3922 0.1190 0.3658 1
O O2 2 0.0995 0.6631 0.6964 1
O O3 2 0.3994 0.8540 0.2451 1
O O4 2 0.4726 0.6151 0.0454 1
]
|
0.6880942937753031
|
Ricci_MP
|
Al2O3
|
15.6036
|
15.7055
|
15.7468
|
15.7706
|
mp-776658
|
0
|
354529713810288.0
|
451832895317891.75
|
472470657809576.5
|
446763589311529.3
|
data_[Ba32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9133]
_cell_length_b [6.8024]
_cell_length_c [52.7060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [BaO]
_chemical_formula_sum '[Ba32 O32]'
_cell_volume [1403.0263]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.0644 0.1875 1
Ba Ba1 8 0.0000 0.2161 0.5627 1
Ba Ba2 8 0.0000 0.4178 0.1253 1
Ba Ba3 4 0.0000 0.2747 0.7500 1
Ba Ba4 4 0.0000 0.5000 0.0000 1
O O5 8 0.0000 0.0924 0.0944 1
O O6 8 0.0000 0.1616 0.0308 1
O O7 8 0.0000 0.2593 0.6564 1
O O8 8 0.0000 0.3930 0.2184 1
]
|
2.28430043520349
|
Ricci_MP
|
BaO
|
14.5497
|
14.655
|
14.6744
|
14.6501
|
mp-769580
|
1
|
121036169780461.23
|
349963122233180.06
|
626655621666442.4
|
930719807024283.6
|
data_[V6P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3191]
_cell_length_b [8.5366]
_cell_length_c [9.3934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [V3(PO4)2]
_chemical_formula_sum '[V6 P4 O16]'
_cell_volume [355.8666]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0053 0.1422 0.6136 1
V V1 2 0.0000 0.0000 0.0000 1
P P2 4 0.3372 0.6965 0.3006 1
O O3 4 0.1903 0.5836 0.1464 1
O O4 4 0.1988 0.6354 0.7406 1
O O5 4 0.2553 0.6466 0.4299 1
O O6 4 0.3178 0.1986 0.1132 1
]
|
2.13300514094189
|
Ricci_MP
|
V3(PO4)2
|
14.0829
|
14.544
|
14.797
|
14.9688
|
mp-3466
|
0
|
1551530050605335.8
|
2001318999465188.0
|
2141630699073848.8
|
2226439516640009.5
|
data_[Pr6Al6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.3969]
_cell_length_b [5.3969]
_cell_length_c [13.0755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [PrAlO3]
_chemical_formula_sum '[Pr6 Al6 O18]'
_cell_volume [329.8161]
_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
[
Pr Pr0 6 0.0000 0.0000 0.2500 1
Al Al1 6 0.0000 0.0000 0.0000 1
O O2 18 0.0000 0.4523 0.2500 1
]
|
4.13419833846594
|
Ricci_MP
|
PrAlO3
|
15.1908
|
15.3013
|
15.3307
|
15.3476
|
mp-4083
|
0
|
284834285978826.9
|
684383683847166.9
|
918052214237888.0
|
986585618212993.2
|
data_[Mg2Cu2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9999]
_cell_length_b [3.9999]
_cell_length_c [6.3090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [MgCuAs]
_chemical_formula_sum '[Mg2 Cu2 As2]'
_cell_volume [100.9367]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.5000 0.3197 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
As As2 2 0.0000 0.5000 0.7453 1
]
|
0.0
|
Ricci_MP
|
MgCuAs
|
14.4546
|
14.8353
|
14.9629
|
14.9941
|
mp-17485
|
1
|
4455532958125.392
|
14344549849850.19
|
42298394267796.24
|
108813920259763.8
|
data_[Ho8Si12Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Si 1.9000 1.1000 0.5400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.1606]
_cell_length_b [8.1606]
_cell_length_c [7.8590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ho2Si3Rh]
_chemical_formula_sum '[Ho8 Si12 Rh4]'
_cell_volume [453.2488]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 6 0.0179 0.5090 0.7500 1
Ho Ho1 2 0.0000 0.0000 0.2500 1
Si Si2 12 0.1668 0.8332 0.0007 1
Rh Rh3 4 0.3333 0.6667 0.4667 1
]
|
0.0
|
Ricci_MP
|
Ho2Si3Rh
|
12.6489
|
13.1567
|
13.6263
|
14.0367
|
mp-1591
|
0
|
1086666813811527.4
|
1561833317936276.8
|
1903999809817070.8
|
2323158234864090.0
|
data_[Al12C9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3540]
_cell_length_b [3.3540]
_cell_length_c [25.1167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Al4C3]
_chemical_formula_sum '[Al12 C9]'
_cell_volume [244.6922]
_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
[
Al Al0 6 0.0000 0.0000 0.1299 1
Al Al1 6 0.0000 0.0000 0.2935 1
C C2 6 0.0000 0.0000 0.2167 1
C C3 3 0.0000 0.0000 0.0000 1
]
|
1.35280034290797
|
Ricci_MP
|
Al4C3
|
15.0361
|
15.1936
|
15.2797
|
15.3661
|
mp-752881
|
1
|
7524491545701.214
|
20126041232539.426
|
41451666984454.29
|
89802303545430.3
|
data_[Li4Cu2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.1573]
_cell_length_b [3.4315]
_cell_length_c [6.1671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6652]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2CuS2]
_chemical_formula_sum '[Li4 Cu2 S4]'
_cell_volume [167.7432]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1658 0.5000 0.6654 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
S S2 4 0.1094 0.5000 0.2457 1
]
|
0.0
|
Ricci_MP
|
Li2CuS2
|
12.8765
|
13.3038
|
13.6175
|
13.9533
|
mp-6931
|
0
|
294686334820069.25
|
744587975215601.9
|
1173478975155484.5
|
1817390458885215.2
|
data_[Sr1Al2Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.2063]
_cell_length_b [4.2063]
_cell_length_c [7.4479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr(AlSi)2]
_chemical_formula_sum '[Sr1 Al2 Si2]'
_cell_volume [114.1223]
_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 0.0000 0.0000 0.0000 1
Al Al1 2 0.3333 0.6667 0.6258 1
Si Si2 2 0.3333 0.6667 0.2763 1
]
|
0.0
|
Ricci_MP
|
Sr(AlSi)2
|
14.4694
|
14.8719
|
15.0695
|
15.2594
|
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