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-756468
|
0
|
1132591001566957.8
|
1450496470919693.2
|
1620387513419431.8
|
1671956007693217.2
|
data_[Ca4Y8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3308]
_cell_length_b [11.0813]
_cell_length_c [10.9997]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaY2O4]
_chemical_formula_sum '[Ca4 Y8 O16]'
_cell_volume [405.9915]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.1106 0.7500 1
Y Y1 8 0.0000 0.3674 0.5744 1
O O2 8 0.0000 0.2670 0.1133 1
O O3 4 0.0000 0.0000 0.0000 1
O O4 4 0.0000 0.4671 0.7500 1
]
|
3.13280580672601
|
Ricci_MP
|
CaY2O4
|
15.0541
|
15.1615
|
15.2096
|
15.2232
|
mp-762056
|
0
|
278105407710162.25
|
469743998955529.0
|
600215403080306.2
|
642652567342585.0
|
data_[Fe9Co6Ni3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
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 [8.6302]
_cell_length_b [8.6302]
_cell_length_c [20.2935]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Fe3Co2Ni(PO4)6]
_chemical_formula_sum '[Fe9 Co6 Ni3 P18 O72]'
_cell_volume [1308.9848]
_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
[
Fe Fe0 3 0.0000 0.0000 0.3556 1
Fe Fe1 3 0.0000 0.0000 0.6452 1
Fe Fe2 3 0.0000 0.0000 0.8556 1
Co Co3 3 0.0000 0.0000 0.0007 1
Co Co4 3 0.0000 0.0000 0.5005 1
Ni Ni5 3 0.0000 0.0000 0.1425 1
P P6 9 0.0025 0.7027 0.7496 1
P P7 9 0.0369 0.3689 0.9168 1
O O8 9 0.0099 0.8317 0.4285 1
O O9 9 0.0110 0.2038 0.3122 1
O O10 9 0.0115 0.1757 0.9288 1
O O11 9 0.0148 0.8084 0.8116 1
O O12 9 0.1350 0.4593 0.8542 1
O O13 9 0.1407 0.6791 0.3546 1
O O14 9 0.1641 0.4907 0.2395 1
O O15 9 0.1681 0.6770 0.7375 1
]
|
0.0
|
Ricci_MP
|
Fe3Co2Ni(PO4)6
|
14.4442
|
14.6719
|
14.7783
|
14.808
|
mp-767575
|
0
|
69144343048745.48
|
50661586020192.19
|
38804065435684.445
|
28195722081061.293
|
data_[Li12V6Si12O36]
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
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [10.1469]
_cell_length_b [7.1762]
_cell_length_c [10.1400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li2V(SiO3)2]
_chemical_formula_sum '[Li12 V6 Si12 O36]'
_cell_volume [738.3656]
_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 0.2174 0.6981 0.5490 1
Li Li1 4 0.2199 0.2502 0.4932 1
Li Li2 2 0.0000 0.2496 0.2465 1
Li Li3 2 0.0000 0.5028 0.5004 1
V V4 2 0.0000 0.0204 0.9852 1
V V5 2 0.0000 0.2721 0.7461 1
V V6 2 0.0000 0.7526 0.7550 1
Si Si7 4 0.2221 0.5374 0.2596 1
Si Si8 4 0.2257 0.9784 0.2432 1
Si Si9 2 0.0000 0.0127 0.4655 1
Si Si10 2 0.0000 0.4927 0.0428 1
O O11 4 0.1226 0.4416 0.1481 1
O O12 4 0.1253 0.9923 0.7980 1
O O13 4 0.1272 0.0537 0.3637 1
O O14 4 0.1311 0.5233 0.7116 1
O O15 4 0.1781 0.4892 0.4085 1
O O16 4 0.1819 0.0728 0.1053 1
O O17 4 0.2032 0.7561 0.2199 1
O O18 2 0.0000 0.2050 0.5486 1
O O19 2 0.0000 0.3150 0.9453 1
O O20 2 0.0000 0.6980 0.9757 1
O O21 2 0.0000 0.8119 0.5369 1
]
|
1.8930959751402003
|
Ricci_MP
|
Li2V(SiO3)2
|
13.8398
|
13.7047
|
13.5889
|
13.4502
|
mp-571419
|
0
|
18454287101763.05
|
21802044406926.59
|
8839044889715.13
|
5086813091441.247
|
data_[Zr6Al12C15]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
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 [3.3584]
_cell_length_b [3.3584]
_cell_length_c [41.2130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zr2Al4C5]
_chemical_formula_sum '[Zr6 Al12 C15]'
_cell_volume [402.5557]
_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
[
Zr Zr0 6 0.0000 0.0000 0.1337 1
Al Al1 6 0.0000 0.0000 0.3105 1
Al Al2 6 0.0000 0.0000 0.4111 1
C C3 6 0.0000 0.0000 0.2338 1
C C4 6 0.0000 0.0000 0.3637 1
C C5 3 -0.0000 -0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Zr2Al4C5
|
13.2661
|
13.3385
|
12.9464
|
12.7064
|
mp-705519
|
1
|
727394824960088.5
|
1850200957338728.0
|
3412286098568125.0
|
5933686004568347.0
|
data_[Ni30O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.4025]
_cell_length_b [8.4025]
_cell_length_c [8.4025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Ni15O16]
_chemical_formula_sum '[Ni30 O32]'
_cell_volume [593.2351]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 24 0.0000 0.2459 0.2459 1
Ni Ni1 6 0.0000 0.0000 0.5000 1
O O2 12 0.0000 0.0000 0.2692 1
O O3 12 0.0000 0.2500 0.5000 1
O O4 8 0.2500 0.2500 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ni15O16
|
14.8618
|
15.2672
|
15.533
|
15.7733
|
mp-609229
|
0
|
71001508251705.39
|
63370688959850.41
|
54955396200295.625
|
45029776044852.14
|
data_[Co8C32O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.4840]
_cell_length_b [15.3505]
_cell_length_c [11.0871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Co(CO)4]
_chemical_formula_sum '[Co8 C32 O32]'
_cell_volume [1103.4818]
_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
[
Co Co0 4 0.2437 0.6666 0.4479 1
Co Co1 4 0.2478 0.1667 0.0832 1
C C2 4 0.0004 0.1135 0.0739 1
C C3 4 0.1126 0.6042 0.5585 1
C C4 4 0.1696 0.6278 0.3013 1
C C5 4 0.3227 0.1336 0.9346 1
C C6 4 0.3773 0.1028 0.1942 1
C C7 4 0.4934 0.6160 0.4426 1
C C8 2 0.0212 0.7500 0.4310 1
C C9 2 0.1248 0.2500 0.1926 1
C C10 2 0.3656 0.7500 0.5586 1
C C11 2 0.4716 0.2500 0.0737 1
O O12 4 0.0292 0.5611 0.6287 1
O O13 4 0.1191 0.6012 0.2077 1
O O14 4 0.1507 0.5735 0.9286 1
O O15 4 0.3517 0.0787 0.5560 1
O O16 4 0.3756 0.1126 0.8394 1
O O17 4 0.4587 0.0590 0.2651 1
O O18 2 0.0239 0.2500 0.2807 1
O O19 2 0.1587 0.2500 0.5869 1
O O20 2 0.3475 0.7500 0.9385 1
O O21 2 0.4681 0.7500 0.6472 1
]
|
2.65339564588053
|
Ricci_MP
|
Co(CO)4
|
13.8513
|
13.8019
|
13.74
|
13.6535
|
mp-20816
|
1
|
98690982834956.58
|
169181571847409.53
|
215130229211539.47
|
297620844349666.25
|
data_[Gd8Al4Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3274]
_cell_length_b [5.6982]
_cell_length_c [7.7863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Gd2AlGe2]
_chemical_formula_sum '[Gd8 Al4 Ge8]'
_cell_volume [442.1448]
_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
[
Gd Gd0 8 0.1450 0.3702 0.6471 1
Al Al1 4 0.0000 0.1633 0.2500 1
Ge Ge2 8 0.1372 0.1285 0.9982 1
]
|
0.0
|
Ricci_MP
|
Gd2AlGe2
|
13.9943
|
14.2284
|
14.3327
|
14.4737
|
mp-31297
|
1
|
494522584541737.44
|
1185156926990898.8
|
2129230549718048.0
|
3919100678849733.0
|
data_[Sc3In3Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.6435]
_cell_length_b [7.6435]
_cell_length_c [3.5202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [ScInPt]
_chemical_formula_sum '[Sc3 In3 Pt3]'
_cell_volume [178.1112]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 3 0.0000 0.6019 0.0000 1
In In1 3 0.0000 0.2742 0.5000 1
Pt Pt2 2 0.3333 0.6667 0.5000 1
Pt Pt3 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ScInPt
|
14.6942
|
15.0738
|
15.3282
|
15.5932
|
mp-550685
|
0
|
1334843527672616.2
|
1702213565624589.8
|
1854438706345419.2
|
1910175799151654.8
|
data_[Ba8Ca4Te4O24]
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
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.5086]
_cell_length_b [8.5086]
_cell_length_c [8.5086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2CaTeO6]
_chemical_formula_sum '[Ba8 Ca4 Te4 O24]'
_cell_volume [616.0009]
_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
Ca Ca1 4 0.0000 0.0000 0.0000 1
Te Te2 4 0.0000 0.0000 0.5000 1
O O3 24 0.0000 0.0000 0.2701 1
]
|
2.99770128586111
|
Ricci_MP
|
Ba2CaTeO6
|
15.1254
|
15.231
|
15.2682
|
15.2811
|
mp-756795
|
1
|
731424709236260.4
|
679778830864408.6
|
862920514415169.1
|
996179927874933.6
|
data_[Rb12Pb4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8690]
_cell_length_b [12.4202]
_cell_length_c [7.3106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1249]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb3PbO3]
_chemical_formula_sum '[Rb12 Pb4 O12]'
_cell_volume [707.3245]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.1959 0.5000 1
Rb Rb1 4 0.0000 0.2563 0.0000 1
Rb Rb2 4 0.1391 0.5000 0.3572 1
Pb Pb3 4 0.1941 0.0000 0.1414 1
O O4 8 0.1929 0.3544 0.7216 1
O O5 4 0.0831 0.0000 0.8272 1
]
|
0.08420562735477
|
Ricci_MP
|
Rb3PbO3
|
14.8642
|
14.8324
|
14.936
|
14.9983
|
mp-567948
|
1
|
1456884789860447.2
|
3237176436175704.0
|
4614275925583936.0
|
5702151805673795.0
|
data_[Rb4Pd2I4Br8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pd 2.2000 1.4000 0.8462
I 2.6600 1.4000 1.2733
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [8.5310]
_cell_length_b [8.5310]
_cell_length_c [9.0191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Rb2Pd(IBr2)2]
_chemical_formula_sum '[Rb4 Pd2 I4 Br8]'
_cell_volume [656.3882]
_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 4 0.0000 0.5000 0.2500 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
I I2 4 0.0000 0.0000 0.3398 1
Br Br3 8 0.2057 0.2057 0.0000 1
]
|
0.5427991032974595
|
Ricci_MP
|
Rb2Pd(IBr2)2
|
15.1634
|
15.5102
|
15.6641
|
15.756
|
mp-763184
|
0
|
139332165233335.42
|
230793116261411.25
|
370627434754924.8
|
678873895443343.9
|
data_[Li6Cr6Co2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1196]
_cell_length_b [5.8258]
_cell_length_c [5.9369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1311]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Cr3CoO8]
_chemical_formula_sum '[Li6 Cr6 Co2 O16]'
_cell_volume [286.2460]
_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 0.5000 0.5000 1
Cr Cr2 4 0.2500 0.2500 0.0000 1
Cr Cr3 2 0.0000 0.5000 0.0000 1
Co Co4 2 0.0000 0.0000 0.0000 1
O O5 8 0.0069 0.2535 0.7865 1
O O6 4 0.2321 0.5000 0.2154 1
O O7 4 0.2380 0.0000 0.2226 1
]
|
0.0
|
Ricci_MP
|
Li3Cr3CoO8
|
14.1441
|
14.3632
|
14.5689
|
14.8318
|
mp-19965
|
0
|
1323457464912289.0
|
1243773389393824.0
|
1170051260392542.0
|
1123792404111019.4
|
data_[K8Ba2U6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [8.9119]
_cell_length_b [8.9119]
_cell_length_c [8.9119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [K4BaU3O12]
_chemical_formula_sum '[K8 Ba2 U6 O24]'
_cell_volume [707.8044]
_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 8 0.2500 0.2500 0.2500 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
U U2 6 0.0000 0.0000 0.5000 1
O O3 12 0.0000 0.0000 0.2840 1
O O4 12 0.0000 0.2500 0.5000 1
]
|
1.98810452188739
|
Ricci_MP
|
K4BaU3O12
|
15.1217
|
15.0947
|
15.0682
|
15.0507
|
mp-699457
|
0
|
125124042033814.08
|
109968862779436.94
|
101059441481761.72
|
91381018169368.23
|
data_[Na16Zn8Ge16H32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [13.2630]
_cell_length_b [8.8387]
_cell_length_c [13.1445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Na2ZnGe2(HO2)4]
_chemical_formula_sum '[Na16 Zn8 Ge16 H32 O64]'
_cell_volume [1540.9101]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.1472 0.2557 0.3744 1
Na Na1 4 0.0000 0.0000 0.0000 1
Na Na2 4 0.0000 0.4944 0.7500 1
Zn Zn3 8 0.2487 0.3762 0.6271 1
Ge Ge4 8 0.1207 0.1204 0.7523 1
Ge Ge5 8 0.1225 0.3740 0.0007 1
H H6 8 0.0448 0.1538 0.2092 1
H H7 8 0.0460 0.3495 0.5421 1
H H8 8 0.1692 0.0905 0.9205 1
H H9 8 0.1705 0.4028 0.8327 1
O O10 8 0.0006 0.2837 0.4994 1
O O11 8 0.1228 0.0170 0.1562 1
O O12 8 0.1230 0.4887 0.5970 1
O O13 8 0.1316 0.0213 0.8733 1
O O14 8 0.1324 0.4722 0.8793 1
O O15 8 0.2143 0.2606 0.7518 1
O O16 8 0.2157 0.2332 0.0004 1
O O17 4 0.0000 0.2148 0.7500 1
O O18 4 0.0000 0.2228 0.2500 1
]
|
3.21819512927869
|
Ricci_MP
|
Na2ZnGe2(HO2)4
|
14.0973
|
14.0413
|
14.0046
|
13.9609
|
mp-34586
|
0
|
315616174399283.6
|
617862415682800.1
|
671319457336656.2
|
547635317351186.2
|
data_[Co8Ru4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.6272]
_cell_length_b [5.9925]
_cell_length_c [8.7056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Co2RuO4]
_chemical_formula_sum '[Co8 Ru4 O16]'
_cell_volume [293.5628]
_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 0.0000 0.0000 0.5000 1
Co Co1 4 0.0000 0.2500 0.8724 1
Ru Ru2 4 0.2500 0.2500 0.2500 1
O O3 8 0.0000 0.0015 0.2764 1
O O4 8 0.2247 0.2500 0.4884 1
]
|
0.0
|
Ricci_MP
|
Co2RuO4
|
14.4992
|
14.7909
|
14.8269
|
14.7385
|
mp-10838
|
0
|
218714892398645.3
|
209010916517223.56
|
219116907028045.38
|
233950624496891.6
|
data_[Na2Yb2P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Yb 1.1000 1.7500 1.0840
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3224]
_cell_length_b [7.3449]
_cell_length_c [9.8757]
_cell_angle_alpha [87.2820]
_cell_angle_beta [75.2400]
_cell_angle_gamma [87.9724]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaYb(PS3)2]
_chemical_formula_sum '[Na2 Yb2 P4 S12]'
_cell_volume [512.8796]
_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 0.4761 0.6275 0.6704 1
Yb Yb1 2 0.0491 0.8830 0.2825 1
P P2 2 0.0539 0.6052 0.5590 1
P P3 2 0.2653 0.9699 0.9401 1
S S4 2 0.0873 0.4838 0.7386 1
S S5 2 0.1441 0.1723 0.0548 1
S S6 2 0.1501 0.1915 0.4245 1
S S7 2 0.2990 0.6970 0.4267 1
S S8 2 0.3294 0.7445 0.0325 1
S S9 2 0.3315 0.9969 0.7338 1
]
|
1.69849376346541
|
Ricci_MP
|
NaYb(PS3)2
|
14.3399
|
14.3202
|
14.3407
|
14.3691
|
mp-30313
|
1
|
635480796239757.0
|
923605978541538.4
|
1061402717467698.0
|
1090327363879303.6
|
data_[Tb8Se8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/ncm]
_cell_length_a [10.7087]
_cell_length_b [10.7087]
_cell_length_c [5.2859]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [138]
_chemical_formula_structural [Tb2Se2O7]
_chemical_formula_sum '[Tb8 Se8 O28]'
_cell_volume [606.1673]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 8 0.1218 0.1218 0.2500 1
Se Se1 8 0.1223 0.6223 0.2860 1
O O2 16 0.0697 0.2472 0.6219 1
O O3 8 0.1858 0.3142 0.0598 1
O O4 4 0.0000 0.0000 0.0000 1
]
|
3.2220999628626004
|
Ricci_MP
|
Tb2Se2O7
|
14.8031
|
14.9655
|
15.0259
|
15.0376
|
mp-850422
|
1
|
41975897778245.54
|
44228742292635.82
|
32343209660158.05
|
119152304844566.44
|
data_[Fe12O16F8]
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 [C2/m]
_cell_length_a [9.2507]
_cell_length_b [6.4032]
_cell_length_c [7.5199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe3(O2F)2]
_chemical_formula_sum '[Fe12 O16 F8]'
_cell_volume [403.6212]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.1648 0.0000 0.6713 1
Fe Fe1 4 0.1847 0.0000 0.1623 1
Fe Fe2 2 0.0000 0.5000 0.0000 1
Fe Fe3 2 0.0000 0.5000 0.5000 1
O O4 8 0.1713 0.3046 0.1626 1
O O5 4 0.0000 0.1930 0.5000 1
O O6 4 0.0942 0.5000 0.7836 1
F F7 4 0.0550 0.0000 0.8670 1
F F8 4 0.2349 0.5000 0.5362 1
]
|
0.0
|
Ricci_MP
|
Fe3(O2F)2
|
13.623
|
13.6457
|
13.5098
|
14.0761
|
mp-4584
|
1
|
600397702388170.6
|
1331699365476032.8
|
2204014584534792.8
|
3479646386923781.0
|
data_[Tl6B2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.4254]
_cell_length_b [9.4254]
_cell_length_c [3.8874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Tl3BO3]
_chemical_formula_sum '[Tl6 B2 O6]'
_cell_volume [299.0775]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 6 0.0512 0.6968 0.2500 1
B B1 2 0.3333 0.6667 0.7500 1
O O2 6 0.1633 0.5980 0.7500 1
]
|
1.3030035104441702
|
Ricci_MP
|
Tl3BO3
|
14.7784
|
15.1244
|
15.3432
|
15.5415
|
mp-504482
|
0
|
682804199308555.1
|
605661293759214.6
|
540779102043095.3
|
484834819102002.3
|
data_[Al6In6S18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_1]
_cell_length_a [6.8336]
_cell_length_b [6.8336]
_cell_length_c [18.0892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [169]
_chemical_formula_structural [AlInS3]
_chemical_formula_sum '[Al6 In6 S18]'
_cell_volume [731.5670]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 6 0.0128 0.6823 0.8204 1
In In1 6 0.0038 0.6718 0.4586 1
S S2 6 0.0021 0.7074 0.9472 1
S S3 6 0.0322 0.3666 0.1068 1
S S4 6 0.0387 0.6698 0.3097 1
]
|
2.3560976715181
|
Ricci_MP
|
AlInS3
|
14.8343
|
14.7822
|
14.733
|
14.6856
|
mp-644497
|
1
|
1507675230196858.2
|
2145215565864443.2
|
2612969249336895.5
|
4183134285102125.0
|
data_[Ba2Ti2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.7842]
_cell_length_b [8.9473]
_cell_length_c [6.5888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [BaTiO3]
_chemical_formula_sum '[Ba2 Ti2 O6]'
_cell_volume [223.0868]
_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 0.0000 0.0000 0.6441 1
Ti Ti1 2 0.5000 0.0000 0.1058 1
O O2 4 0.5000 0.1550 0.9440 1
O O3 2 0.5000 0.0000 0.3821 1
]
|
0.36660536905385
|
Ricci_MP
|
BaTiO3
|
15.1783
|
15.3315
|
15.4171
|
15.6215
|
mp-555160
|
0
|
217939997107197.28
|
305480119359225.5
|
185038392824581.2
|
272163327103664.16
|
data_[Cs4Y4Se4Cl8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7168]
_cell_length_b [7.0825]
_cell_length_c [18.1781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1952]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsYSeCl2O3]
_chemical_formula_sum '[Cs4 Y4 Se4 Cl8 O12]'
_cell_volume [841.9317]
_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 0.2437 0.7074 0.5549 1
Y Y1 4 0.1402 0.1742 0.7577 1
Se Se2 4 0.3616 0.6789 0.7927 1
Cl Cl3 4 0.1262 0.1843 0.6103 1
Cl Cl4 4 0.2320 0.1546 0.9084 1
O O5 4 0.1773 0.6508 0.2561 1
O O6 4 0.1826 0.0012 0.2652 1
O O7 4 0.4933 0.1702 0.7725 1
]
|
4.38940030199695
|
Ricci_MP
|
CsYSeCl2O3
|
14.3383
|
14.485
|
14.2673
|
14.4348
|
mp-560158
|
0
|
354755348963042.8
|
275934313911655.9
|
220954879235185.7
|
180650935087415.2
|
data_[Na12Zn4B20O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7561]
_cell_length_b [18.3647]
_cell_length_c [8.0309]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5404]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3Zn(BO2)5]
_chemical_formula_sum '[Na12 Zn4 B20 O40]'
_cell_volume [899.0541]
_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 0.2055 0.7429 0.0806 1
Na Na1 4 0.3292 0.0799 0.6139 1
Na Na2 4 0.3616 0.0705 0.1607 1
Zn Zn3 4 0.1515 0.5963 0.3065 1
B B4 4 0.0617 0.1656 0.7725 1
B B5 4 0.1723 0.5722 0.9654 1
B B6 4 0.1810 0.5773 0.6624 1
B B7 4 0.1963 0.2032 0.3315 1
B B8 4 0.4460 0.1965 0.9973 1
O O9 4 0.0238 0.6298 0.9106 1
O O10 4 0.0354 0.2450 0.7432 1
O O11 4 0.0627 0.6416 0.6243 1
O O12 4 0.1601 0.1308 0.3062 1
O O13 4 0.2429 0.5416 0.1342 1
O O14 4 0.2441 0.5450 0.5429 1
O O15 4 0.2522 0.5458 0.8405 1
O O16 4 0.2961 0.1460 0.8799 1
O O17 4 0.3723 0.6765 0.3555 1
O O18 4 0.4052 0.2281 0.4590 1
]
|
4.264799561907802
|
Ricci_MP
|
Na3Zn(BO2)5
|
14.5499
|
14.4408
|
14.3443
|
14.2568
|
mp-25057
|
1
|
726717074486102.6
|
1107609632491948.6
|
1249200086204592.2
|
1253540795615665.8
|
data_[V2Mo2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [6.7205]
_cell_length_b [6.7205]
_cell_length_c [4.6546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [VMoO5]
_chemical_formula_sum '[V2 Mo2 O10]'
_cell_volume [210.2277]
_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 2 0.0000 0.5000 0.8298 1
Mo Mo1 2 0.0000 0.0000 0.5000 1
O O2 8 0.0345 0.2147 0.7230 1
O O3 2 0.0000 0.5000 0.1805 1
]
|
1.80000583095514
|
Ricci_MP
|
VMoO5
|
14.8614
|
15.0444
|
15.0966
|
15.0981
|
mp-28835
|
1
|
343066476774663.2
|
755189196782899.9
|
1052279772758394.0
|
1203259472002924.2
|
data_[Li2Sc2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sc 1.3600 1.6000 0.8850
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-6c2]
_cell_length_a [7.4857]
_cell_length_b [7.4857]
_cell_length_c [6.7045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [188]
_chemical_formula_structural [LiScI3]
_chemical_formula_sum '[Li2 Sc2 I6]'
_cell_volume [325.3552]
_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 0.0000 1
Sc Sc1 2 0.6667 0.3333 0.0000 1
I I2 6 0.3359 0.0059 0.7500 1
]
|
0.0
|
Ricci_MP
|
LiScI3
|
14.5354
|
14.8781
|
15.0221
|
15.0804
|
mp-9745
|
1
|
683623734841096.8
|
724282743870618.6
|
643281487808632.1
|
264575206751675.03
|
data_[Ba18Na6Ru6O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Na 0.9300 1.8000 1.1600
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [10.2564]
_cell_length_b [10.2564]
_cell_length_c [12.0675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ba3NaRuO6]
_chemical_formula_sum '[Ba18 Na6 Ru6 O36]'
_cell_volume [1099.3416]
_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
[
Ba Ba0 18 0.0000 0.3569 0.2500 1
Na Na1 6 0.0000 0.0000 0.2500 1
Ru Ru2 6 0.0000 0.0000 0.0000 1
O O3 36 0.0176 0.8503 0.9018 1
]
|
0.53259481059985
|
Ricci_MP
|
Ba3NaRuO6
|
14.8348
|
14.8599
|
14.8084
|
14.4225
|
mp-3245
|
0
|
800686589433410.4
|
1343237418211975.0
|
1663550332738715.2
|
1667679982720955.2
|
data_[Sn2P14Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.3909]
_cell_length_b [11.1463]
_cell_length_c [6.5205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8259]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SnP7Au3]
_chemical_formula_sum '[Sn2 P14 Au6]'
_cell_volume [439.6348]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.3113 0.7500 0.0404 1
P P1 4 0.1644 0.0787 0.8352 1
P P2 4 0.2002 0.5884 0.2895 1
P P3 4 0.2798 0.0916 0.1951 1
P P4 2 0.2613 0.2500 0.7168 1
Au Au5 4 0.3155 0.5979 0.6869 1
Au Au6 2 0.0733 0.2500 0.3189 1
]
|
0.0
|
Ricci_MP
|
SnP7Au3
|
14.9035
|
15.1282
|
15.221
|
15.2221
|
mp-10172
|
1
|
102993415050099.38
|
176359380982481.88
|
298342130460768.2
|
546143992074874.7
|
data_[Na2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.7594]
_cell_length_b [3.7594]
_cell_length_c [6.0650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Na]
_chemical_formula_sum '[Na2]'
_cell_volume [74.2337]
_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 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Na
|
14.0128
|
14.2464
|
14.4747
|
14.7373
|
mp-6488
|
0
|
377099256835798.8
|
289291955664940.3
|
233161455898800.84
|
183417543651612.0
|
data_[K8Ti8As8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.3499]
_cell_length_b [6.6808]
_cell_length_c [10.9263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [KTiAsO5]
_chemical_formula_sum '[K8 Ti8 As8 O40]'
_cell_volume [974.4996]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1081 0.2979 0.5661 1
K K1 4 0.1247 0.7209 0.3094 1
Ti Ti2 4 0.1275 0.9932 0.0027 1
Ti Ti3 4 0.2457 0.7326 0.7509 1
As As4 4 0.0021 0.1682 0.2598 1
As As5 4 0.1806 0.4910 0.0103 1
O O6 4 0.0069 0.9648 0.8950 1
O O7 4 0.0136 0.9975 0.1454 1
O O8 4 0.0996 0.6754 0.7360 1
O O9 4 0.1052 0.2900 0.9801 1
O O10 4 0.1065 0.3177 0.2798 1
O O11 4 0.1076 0.6935 0.0471 1
O O12 4 0.2170 0.9372 0.8882 1
O O13 4 0.2192 0.0479 0.1370 1
O O14 4 0.2391 0.9596 0.6336 1
O O15 4 0.2413 0.0316 0.3874 1
]
|
3.06089972487596
|
Ricci_MP
|
KTiAsO5
|
14.5765
|
14.4613
|
14.3677
|
14.2634
|
mp-769265
|
1
|
556618684422652.06
|
245631882285900.6
|
66308878884827.79
|
1615747681721.6262
|
data_[Na48Bi16As8C32O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
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 [Fd-3]
_cell_length_a [14.6691]
_cell_length_b [14.6691]
_cell_length_c [14.6691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [203]
_chemical_formula_structural [Na6Bi2As(CO4)4]
_chemical_formula_sum '[Na48 Bi16 As8 C32 O128]'
_cell_volume [3156.5387]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 48 0.0000 0.0000 0.1993 1
Bi Bi1 16 0.1250 0.1250 0.6250 1
As As2 8 0.0000 0.0000 0.0000 1
C C3 32 0.1018 0.1018 0.3982 1
O O4 96 0.0368 0.1623 0.3948 1
O O5 32 0.0679 0.0679 0.0679 1
]
|
0.0
|
Ricci_MP
|
Na6Bi2As(CO4)4
|
14.7456
|
14.3903
|
13.8216
|
12.2084
|
mp-13303
|
0
|
165419852463655.1
|
286406674813022.3
|
450423463342218.2
|
631820797852616.2
|
data_[Er2Sn2Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Sn 1.9600 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.6932]
_cell_length_b [4.6932]
_cell_length_c [7.4260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ErSnAu]
_chemical_formula_sum '[Er2 Sn2 Au2]'
_cell_volume [141.6508]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0000 0.0000 0.4796 1
Sn Sn1 2 0.3333 0.6667 0.7077 1
Au Au2 2 0.3333 0.6667 0.3127 1
]
|
0.0
|
Ricci_MP
|
ErSnAu
|
14.2186
|
14.457
|
14.6536
|
14.8006
|
mp-779147
|
1
|
284330757661071.9
|
635025493071723.0
|
965441851877926.0
|
1306802746055703.2
|
data_[Ho8P16O52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
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 [8.7391]
_cell_length_b [9.7359]
_cell_length_c [14.0822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ho2P4O13]
_chemical_formula_sum '[Ho8 P16 O52]'
_cell_volume [1155.4939]
_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 4 0.2133 0.5042 0.0121 1
Ho Ho1 4 0.2844 0.5008 0.4905 1
P P2 4 0.0301 0.7196 0.5952 1
P P3 4 0.1133 0.7450 0.3137 1
P P4 4 0.2357 0.2320 0.1848 1
P P5 4 0.4593 0.2192 0.4017 1
O O6 4 0.0116 0.6288 0.0597 1
O O7 4 0.0688 0.1912 0.2074 1
O O8 4 0.1235 0.6378 0.5380 1
O O9 4 0.1257 0.1527 0.9027 1
O O10 4 0.1378 0.6246 0.8729 1
O O11 4 0.1378 0.7227 0.7079 1
O O12 4 0.2232 0.6276 0.3547 1
O O13 4 0.2272 0.1252 0.6436 1
O O14 4 0.2794 0.1191 0.1236 1
O O15 4 0.3617 0.2303 0.2881 1
O O16 4 0.3643 0.1322 0.4552 1
O O17 4 0.3830 0.6536 0.0977 1
O O18 4 0.4812 0.1297 0.9411 1
]
|
5.486604356373654
|
Ricci_MP
|
Ho2P4O13
|
14.4538
|
14.8028
|
14.9847
|
15.1162
|
mp-24534
|
1
|
313597007366693.25
|
686481763768380.4
|
1036141886012731.0
|
1424165582967586.0
|
data_[Ca4H16Se4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6889]
_cell_length_b [15.5592]
_cell_length_c [5.8799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3025]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaH4SeO6]
_chemical_formula_sum '[Ca4 H16 Se4 O24]'
_cell_volume [548.5901]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.1694 0.7500 1
H H1 8 0.2409 0.0064 0.0704 1
H H2 8 0.2494 0.5860 0.2578 1
Se Se3 4 0.0000 0.3318 0.2500 1
O O4 8 0.1037 0.2709 0.0930 1
O O5 8 0.2133 0.0688 0.0658 1
O O6 8 0.2191 0.3912 0.4435 1
]
|
3.85630208079569
|
Ricci_MP
|
CaH4SeO6
|
14.4964
|
14.8366
|
15.0154
|
15.1536
|
mp-28810
|
1
|
864085125784046.6
|
1365378628171505.0
|
1707820357372869.8
|
1991210836038275.2
|
data_[Na8C4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1643]
_cell_length_b [6.3951]
_cell_length_c [8.6287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na2CS3]
_chemical_formula_sum '[Na8 C4 S12]'
_cell_volume [535.7367]
_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 0.1321 0.2991 0.1089 1
C C1 4 0.0000 0.0887 0.7500 1
S S2 8 0.1306 0.0478 0.3854 1
S S3 4 0.0000 0.3585 0.7500 1
]
|
1.2202945092017
|
Ricci_MP
|
Na2CS3
|
14.9366
|
15.1353
|
15.2324
|
15.2991
|
mp-25789
|
1
|
217034731975262.9
|
154882590296626.22
|
118655103843839.8
|
87752898541604.42
|
data_[Ba10V6Cl2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
V 1.6300 1.3500 0.7775
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.7437]
_cell_length_b [10.7437]
_cell_length_c [7.8833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ba5V3ClO12]
_chemical_formula_sum '[Ba10 V6 Cl2 O24]'
_cell_volume [788.0330]
_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 6 0.0089 0.7535 0.2500 1
Ba Ba1 4 0.3333 0.6667 0.9997 1
V V2 6 0.0322 0.6278 0.7500 1
Cl Cl3 2 0.0000 0.0000 0.0000 1
O O4 12 0.0925 0.7404 0.5739 1
O O5 6 0.1233 0.5302 0.7500 1
O O6 6 0.1547 0.4833 0.2500 1
]
|
4.07260537109883
|
Ricci_MP
|
Ba5V3ClO12
|
14.3365
|
14.19
|
14.0743
|
13.9433
|
mp-754145
|
0
|
471984641144842.5
|
842427309776588.6
|
940564857097275.4
|
876930977725408.6
|
data_[Tb4Lu4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Lu 1.2700 1.7500 1.0010
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8840]
_cell_length_b [8.2664]
_cell_length_c [5.6160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TbLuO3]
_chemical_formula_sum '[Tb4 Lu4 O12]'
_cell_volume [273.1609]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0549 0.2500 0.9829 1
Lu Lu1 4 0.0000 0.0000 0.5000 1
O O2 8 0.1878 0.5736 0.1849 1
O O3 4 0.0685 0.7500 0.6403 1
]
|
4.68120157681966
|
Ricci_MP
|
TbLuO3
|
14.6739
|
14.9255
|
14.9734
|
14.943
|
mp-12730
|
1
|
382178808563648.0
|
186275379229825.88
|
143561032984450.53
|
88892607503824.95
|
data_[Ba8Yb4Ru4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Yb 1.1000 1.7500 1.0840
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4079]
_cell_length_b [8.4079]
_cell_length_c [8.4079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2YbRuO6]
_chemical_formula_sum '[Ba8 Yb4 Ru4 O24]'
_cell_volume [594.3681]
_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
Yb Yb1 4 0.0000 0.0000 0.5000 1
Ru Ru2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2314 1
]
|
0.0
|
Ricci_MP
|
Ba2YbRuO6
|
14.5823
|
14.2702
|
14.157
|
13.9489
|
mp-771359
|
1
|
35661864827301.31
|
115826467113904.06
|
239005474647515.84
|
352935043883520.4
|
data_[Cu32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [9.3402]
_cell_length_b [9.3402]
_cell_length_c [9.3402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Cu2O3]
_chemical_formula_sum '[Cu32 O48]'
_cell_volume [814.8313]
_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
[
Cu Cu0 24 0.0000 0.2500 0.4660 1
Cu Cu1 8 0.2500 0.2500 0.2500 1
O O2 48 0.1036 0.1217 0.3358 1
]
|
0.0
|
Ricci_MP
|
Cu2O3
|
13.5522
|
14.0638
|
14.3784
|
14.5477
|
mp-559274
|
0
|
7148844651.865073
|
2505829480283.884
|
6396202064958.07
|
9832962085054.342
|
data_[Ba168Ge16O40]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [21.2992]
_cell_length_b [21.2992]
_cell_length_c [21.2992]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ba21Ge2O5]
_chemical_formula_sum '[Ba168 Ge16 O40]'
_cell_volume [9662.5000]
_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 96 0.0458 0.1760 0.3240 1
Ba Ba1 48 0.0000 0.0000 0.3739 1
Ba Ba2 16 0.1250 0.1250 0.1250 1
Ba Ba3 8 0.0000 0.0000 0.0000 1
Ge Ge4 16 0.1250 0.1250 0.6250 1
O O5 32 0.0919 0.0919 0.4081 1
O O6 8 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Ba21Ge2O5
|
9.8542
|
12.399
|
12.8059
|
12.9927
|
mp-620924
|
1
|
12552305519737.328
|
7840302571158.956
|
5840415039885.802
|
4497176306634.715
|
data_[Cs12Na6Fe6F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.3715]
_cell_length_b [6.3715]
_cell_length_c [31.0507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cs2NaFeF6]
_chemical_formula_sum '[Cs12 Na6 Fe6 F36]'
_cell_volume [1091.6708]
_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
[
Cs Cs0 6 0.0000 0.0000 0.1275 1
Cs Cs1 6 0.0000 0.0000 0.2820 1
Na Na2 6 0.0000 0.0000 0.4029 1
Fe Fe3 3 -0.0000 -0.0000 0.5000 1
Fe Fe4 3 0.0000 0.0000 0.0000 1
F F5 18 0.0382 0.5191 0.7031 1
F F6 18 0.0487 0.5243 0.1286 1
]
|
3.80149835370165
|
Ricci_MP
|
Cs2NaFeF6
|
13.0987
|
12.8943
|
12.7664
|
12.6529
|
mp-570528
|
1
|
52413253294262.37
|
482515525147659.5
|
977038468253597.2
|
1745045860958787.2
|
data_[Li8Ga4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ga 1.8100 1.3000 0.7600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8937]
_cell_length_b [5.8937]
_cell_length_c [5.8937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2GaIr]
_chemical_formula_sum '[Li8 Ga4 Ir4]'
_cell_volume [204.7166]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1
Ga Ga1 4 0.0000 0.0000 0.0000 1
Ir Ir2 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Li2GaIr
|
13.7194
|
14.6835
|
14.9899
|
15.2418
|
mp-777255
|
0
|
544503523016634.7
|
609203568953315.5
|
623432433686728.4
|
621069773556802.5
|
data_[Li3Fe3B3O9]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-6]
_cell_length_a [8.3479]
_cell_length_b [8.3479]
_cell_length_c [3.1256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [174]
_chemical_formula_structural [LiFeBO3]
_chemical_formula_sum '[Li3 Fe3 B3 O9]'
_cell_volume [188.6343]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.3683 0.3580 0.0000 1
Fe Fe1 3 0.0110 0.3178 0.5000 1
B B2 1 0.0000 0.0000 0.0000 1
B B3 1 0.3333 0.6667 0.5000 1
B B4 1 0.6667 0.3333 0.5000 1
O O5 3 0.0853 0.1927 0.0000 1
O O6 3 0.1441 0.5924 0.5000 1
O O7 3 0.4763 0.2587 0.5000 1
]
|
2.63640213665996
|
Ricci_MP
|
LiFeBO3
|
14.736
|
14.7848
|
14.7948
|
14.7931
|
mp-566495
|
1
|
219134090617619.6
|
184514578640403.38
|
157786332442505.9
|
129100808251642.72
|
data_[Na16Hf2Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Hf 1.3000 1.5500 0.8500
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 [9.9120]
_cell_length_b [11.7056]
_cell_length_c [12.0216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5139]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na8Hf(MoO4)6]
_chemical_formula_sum '[Na16 Hf2 Mo12 O48]'
_cell_volume [1225.6212]
_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 0.1660 0.0673 0.7893 1
Na Na1 4 0.2251 0.6845 0.8105 1
Na Na2 4 0.3321 0.5372 0.1275 1
Na Na3 4 0.4141 0.2181 0.1009 1
Hf Hf4 2 0.0000 0.0000 0.0000 1
Mo Mo5 4 0.0100 0.1861 0.4934 1
Mo Mo6 4 0.2729 0.1093 0.3202 1
Mo Mo7 4 0.3939 0.6035 0.5884 1
O O8 4 0.0200 0.6649 0.5713 1
O O9 4 0.0742 0.6714 0.9066 1
O O10 4 0.0889 0.5910 0.1369 1
O O11 4 0.0925 0.0602 0.1817 1
O O12 4 0.2073 0.1510 0.5899 1
O O13 4 0.2175 0.5113 0.5086 1
O O14 4 0.2471 0.2439 0.3772 1
O O15 4 0.3249 0.0010 0.4360 1
O O16 4 0.3878 0.6777 0.7156 1
O O17 4 0.3965 0.7030 0.4778 1
O O18 4 0.4174 0.1180 0.2730 1
O O19 4 0.4342 0.0213 0.8496 1
]
|
4.04800628008939
|
Ricci_MP
|
Na8Hf(MoO4)6
|
14.3407
|
14.266
|
14.1981
|
14.1109
|
mp-754126
|
1
|
242990048933262.75
|
533013015170358.8
|
851704495826967.9
|
1425788203466762.2
|
data_[Cu3Au3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0349]
_cell_length_b [3.0349]
_cell_length_c [18.4012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CuAuO2]
_chemical_formula_sum '[Cu3 Au3 O6]'
_cell_volume [146.7784]
_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
[
Cu Cu0 3 -0.0000 -0.0000 0.5000 1
Au Au1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.1111 1
]
|
0.0
|
Ricci_MP
|
CuAuO2
|
14.3856
|
14.7267
|
14.9303
|
15.1541
|
mp-2343
|
1
|
6141324342119.304
|
2092569994613.3623
|
27892515707875.33
|
122738766279114.69
|
data_[Mg8Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8166]
_cell_length_b [6.8166]
_cell_length_c [6.8166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mg2Sn]
_chemical_formula_sum '[Mg8 Sn4]'
_cell_volume [316.7468]
_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 8 0.2500 0.2500 0.2500 1
Sn Sn1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Mg2Sn
|
12.7883
|
12.3207
|
13.4455
|
14.089
|
mp-555976
|
1
|
418072822369766.7
|
393979245440948.56
|
312532023449040.56
|
223950390001314.88
|
data_[Na8Ti4Si4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [9.2382]
_cell_length_b [4.8675]
_cell_length_c [9.9630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Na2TiSiO5]
_chemical_formula_sum '[Na8 Ti4 Si4 O20]'
_cell_volume [448.0102]
_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 0.2513 0.0052 0.4962 1
Na Na1 2 0.0000 0.4059 0.9946 1
Na Na2 2 0.5000 0.0065 0.2466 1
Ti Ti3 2 0.0000 0.0263 0.7149 1
Ti Ti4 2 0.5000 0.4671 0.5011 1
Si Si5 4 0.2500 0.4956 0.7506 1
O O6 4 0.1475 0.2512 0.8160 1
O O7 4 0.1492 0.2595 0.1853 1
O O8 4 0.3525 0.3608 0.3660 1
O O9 4 0.3534 0.3533 0.6358 1
O O10 2 0.0000 0.1492 0.5529 1
O O11 2 0.5000 0.1782 0.0019 1
]
|
3.20910652706945
|
Ricci_MP
|
Na2TiSiO5
|
14.6213
|
14.5955
|
14.4949
|
14.3502
|
mp-570370
|
0
|
1009176636367860.6
|
1285957599673257.0
|
1257658336215250.0
|
1127049946174655.0
|
data_[Sn4P4Se12]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.9959]
_cell_length_b [7.9038]
_cell_length_c [12.0059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SnPSe3]
_chemical_formula_sum '[Sn4 P4 Se12]'
_cell_volume [546.3126]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.2554 0.3692 0.7885 1
Sn Sn1 2 0.8016 0.1158 0.2864 1
P P2 2 0.1246 0.1483 0.0640 1
P P3 2 0.8740 0.3577 0.9338 1
Se Se4 2 0.1065 0.4456 0.4408 1
Se Se5 2 0.2755 0.0584 0.9534 1
Se Se6 2 0.3746 0.2552 0.2675 1
Se Se7 2 0.6239 0.2402 0.7339 1
Se Se8 2 0.7057 0.4495 0.0325 1
Se Se9 2 0.9016 0.0575 0.5539 1
]
|
1.45560495113105
|
Ricci_MP
|
SnPSe3
|
15.004
|
15.1092
|
15.0996
|
15.0519
|
mp-29094
|
0
|
581138785308213.5
|
519157287084090.5
|
457531174309560.56
|
385177042808262.3
|
data_[Nd36P12O84]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1112]
_cell_length_b [13.3600]
_cell_length_c [12.4000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd3PO7]
_chemical_formula_sum '[Nd36 P12 O84]'
_cell_volume [2060.8448]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 8 0.0068 0.1728 0.8115 1
Nd Nd1 8 0.1502 0.3270 0.0543 1
Nd Nd2 8 0.1774 0.3452 0.7286 1
Nd Nd3 8 0.1810 0.3428 0.3876 1
Nd Nd4 4 0.0000 0.1905 0.5000 1
P P5 4 0.0037 0.5000 0.8197 1
P P6 4 0.1636 0.0000 0.3885 1
P P7 4 0.1680 0.0000 0.7663 1
O O8 8 0.0012 0.2853 0.6637 1
O O9 8 0.0040 0.4041 0.8882 1
O O10 8 0.0965 0.0954 0.3875 1
O O11 8 0.1602 0.0964 0.6943 1
O O12 8 0.1611 0.2441 0.2226 1
O O13 8 0.1686 0.2734 0.5559 1
O O14 8 0.1733 0.2530 0.8889 1
O O15 4 0.0000 0.2138 0.0000 1
O O16 4 0.0726 0.0000 0.8191 1
O O17 4 0.0934 0.5000 0.2915 1
O O18 4 0.1114 0.5000 0.7891 1
O O19 4 0.2031 0.0000 0.2814 1
O O20 4 0.2260 0.5000 0.1289 1
O O21 4 0.2333 0.5000 0.5054 1
]
|
4.26109862709705
|
Ricci_MP
|
Nd3PO7
|
14.7643
|
14.7153
|
14.6604
|
14.5857
|
mp-19647
|
1
|
150493025573872.6
|
309043995344701.4
|
465231630362609.3
|
712541824455432.4
|
data_[Sr2Ni4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [P-1]
_cell_length_a [5.5121]
_cell_length_b [6.8878]
_cell_length_c [9.2620]
_cell_angle_alpha [111.2878]
_cell_angle_beta [100.9889]
_cell_angle_gamma [98.1135]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SrNi2(PO4)2]
_chemical_formula_sum '[Sr2 Ni4 P4 O16]'
_cell_volume [313.0219]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.2411 0.1995 0.4469 1
Ni Ni1 2 0.1418 0.8562 0.0612 1
Ni Ni2 2 0.4882 0.3963 0.1605 1
P P3 2 0.1083 0.5713 0.2579 1
P P4 2 0.3466 0.0265 0.8057 1
O O5 2 0.1187 0.4042 0.0914 1
O O6 2 0.1217 0.9536 0.8690 1
O O7 2 0.1465 0.4827 0.7018 1
O O8 2 0.1571 0.7993 0.2629 1
O O9 2 0.2468 0.0098 0.6356 1
O O10 2 0.3368 0.5464 0.3745 1
O O11 2 0.4550 0.1197 0.1969 1
O O12 2 0.4920 0.7448 0.0704 1
]
|
0.0
|
Ricci_MP
|
SrNi2(PO4)2
|
14.1775
|
14.49
|
14.6677
|
14.8528
|
mp-775098
|
0
|
356275639218367.25
|
797132241054739.9
|
774031453505404.4
|
431793379363834.7
|
data_[Li6V3Co9O24]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7832]
_cell_length_b [5.7832]
_cell_length_c [13.8254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2VCo3O8]
_chemical_formula_sum '[Li6 V3 Co9 O24]'
_cell_volume [400.4431]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.1249 1
V V1 3 -0.0000 -0.0000 0.5000 1
Co Co2 9 0.0000 0.5000 0.0000 1
O O3 18 0.0358 0.5179 0.2524 1
O O4 6 0.0000 0.0000 0.2647 1
]
|
0.24129694637855
|
Ricci_MP
|
Li2VCo3O8
|
14.5518
|
14.9015
|
14.8888
|
14.6353
|
mp-505311
|
1
|
61105141658771.75
|
130337262626942.94
|
156184764871830.22
|
111132659161881.8
|
data_[Sr4Cr2Cu2S2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9447]
_cell_length_b [3.9447]
_cell_length_c [15.6216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [Sr2CrCuSO3]
_chemical_formula_sum '[Sr4 Cr2 Cu2 S2 O6]'
_cell_volume [243.0885]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.5000 0.1860 1
Sr Sr1 2 0.0000 0.5000 0.4132 1
Cr Cr2 2 0.0000 0.5000 0.6916 1
Cu Cu3 2 0.0000 0.0000 0.0000 1
S S4 2 0.0000 0.5000 0.9095 1
O O5 4 0.0000 0.0000 0.2900 1
O O6 2 0.0000 0.5000 0.5687 1
]
|
0.0
|
Ricci_MP
|
Sr2CrCuSO3
|
13.7861
|
14.1151
|
14.1936
|
14.0458
|
mp-6356
|
1
|
77169567383281.8
|
195481503145130.84
|
377940997575131.5
|
741342597158264.9
|
data_[Cd4Ga2Ag2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.2511]
_cell_length_b [7.0109]
_cell_length_c [6.7008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cd2GaAgS4]
_chemical_formula_sum '[Cd4 Ga2 Ag2 S8]'
_cell_volume [387.6233]
_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
[
Cd Cd0 4 0.2474 0.8249 0.9875 1
Ga Ga1 2 0.0000 0.3230 0.9910 1
Ag Ag2 2 0.0000 0.6588 0.4904 1
S S3 4 0.2333 0.1754 0.1036 1
S S4 2 0.0000 0.3216 0.6462 1
S S5 2 0.0000 0.6342 0.1060 1
]
|
1.04210076199449
|
Ricci_MP
|
Cd2GaAgS4
|
13.8874
|
14.2911
|
14.5774
|
14.87
|
mp-12041
|
1
|
450266593710056.7
|
670385835312421.9
|
800290003582286.0
|
897196668959487.6
|
data_[Dy2Sb2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.6042]
_cell_length_b [4.6042]
_cell_length_c [7.4279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [DySbPd]
_chemical_formula_sum '[Dy2 Sb2 Pd2]'
_cell_volume [136.3632]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 2 0.0000 0.0000 0.4958 1
Sb Sb1 2 0.3333 0.6667 0.7227 1
Pd Pd2 2 0.3333 0.6667 0.3306 1
]
|
0.0
|
Ricci_MP
|
DySbPd
|
14.6535
|
14.8263
|
14.9032
|
14.9529
|
mp-976080
|
1
|
37703998621485.13
|
19361204733277.72
|
85524165679192.4
|
103086029472664.56
|
data_[Ge6B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.5742]
_cell_length_b [5.5742]
_cell_length_c [4.8107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ge3B]
_chemical_formula_sum '[Ge6 B2]'
_cell_volume [129.4523]
_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
[
Ge Ge0 6 0.1720 0.3441 0.2500 1
B B1 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Ge3B
|
13.5764
|
13.2869
|
13.9321
|
14.0132
|
mp-774926
|
0
|
2714082070967.391
|
3769981180031.957
|
18747682096433.2
|
65433472631172.62
|
data_[Eu4H16S8N4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9965]
_cell_length_b [7.2208]
_cell_length_c [10.8793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [EuH4S2NO8]
_chemical_formula_sum '[Eu4 H16 S8 N4 O32]'
_cell_volume [706.5430]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.0523 0.6709 0.8481 1
H H1 4 0.3509 0.0482 0.1531 1
H H2 4 0.3984 0.2307 0.6180 1
H H3 4 0.4637 0.1687 0.2480 1
H H4 4 0.4735 0.6004 0.3878 1
S S5 4 0.1749 0.1678 0.8868 1
S S6 4 0.2634 0.6646 0.0848 1
N N7 4 0.4340 0.1466 0.1571 1
O O8 4 0.1006 0.0114 0.8165 1
O O9 4 0.1142 0.1729 0.0116 1
O O10 4 0.1264 0.5498 0.0581 1
O O11 4 0.1290 0.1648 0.3115 1
O O12 4 0.2315 0.6929 0.6798 1
O O13 4 0.2877 0.7419 0.4645 1
O O14 4 0.3363 0.1510 0.8909 1
O O15 4 0.3887 0.5484 0.1235 1
]
|
0.00069389028843
|
Ricci_MP
|
EuH4S2NO8
|
12.4336
|
12.5763
|
13.2729
|
13.8158
|
mp-754610
|
1
|
710448033139614.4
|
1455205992146475.2
|
2110885630105160.0
|
2769687338114105.0
|
data_[Sr6Ca2I16]
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 [Cm]
_cell_length_a [11.2914]
_cell_length_b [11.3282]
_cell_length_c [9.7710]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0676]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sr3CaI8]
_chemical_formula_sum '[Sr6 Ca2 I16]'
_cell_volume [1022.9502]
_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 0.4981 0.2515 0.5020 1
Sr Sr1 2 0.4982 0.0000 0.9997 1
Ca Ca2 2 0.4995 0.5000 0.9995 1
I I3 4 0.1186 0.2459 0.2449 1
I I4 4 0.3719 0.2529 0.7526 1
I I5 2 0.1202 0.0000 0.7574 1
I I6 2 0.1296 0.5000 0.7539 1
I I7 2 0.3706 0.0000 0.2494 1
I I8 2 0.3763 0.5000 0.2502 1
]
|
2.9311014238637605
|
Ricci_MP
|
Sr3CaI8
|
14.8515
|
15.1629
|
15.3245
|
15.4424
|
mp-662513
|
0
|
72698204591348.19
|
143551220320137.16
|
172992249482934.78
|
193392208058181.88
|
data_[Te8W4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9794]
_cell_length_b [13.3152]
_cell_length_c [13.0338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.4752]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Te2WCl6]
_chemical_formula_sum '[Te8 W4 Cl24]'
_cell_volume [1205.7371]
_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
[
Te Te0 4 0.1434 0.6256 0.5031 1
Te Te1 4 0.1610 0.0463 0.1212 1
W W2 4 0.3572 0.1344 0.6692 1
Cl Cl3 4 0.0781 0.2242 0.7092 1
Cl Cl4 4 0.1723 0.5065 0.1339 1
Cl Cl5 4 0.3046 0.1896 0.5014 1
Cl Cl6 4 0.3641 0.5533 0.8665 1
Cl Cl7 4 0.4119 0.0797 0.8433 1
Cl Cl8 4 0.4676 0.7209 0.2830 1
]
|
0.0
|
Ricci_MP
|
Te2WCl6
|
13.8615
|
14.157
|
14.238
|
14.2864
|
mp-28235
|
1
|
75483764063660.17
|
132779072709765.02
|
161707103762786.8
|
160262397425397.72
|
data_[Tl4Cu8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.5819]
_cell_length_b [6.1893]
_cell_length_c [9.0557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Tl(CuO)2]
_chemical_formula_sum '[Tl4 Cu8 O8]'
_cell_volume [312.8570]
_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
[
Tl Tl0 4 0.0000 0.2500 0.1061 1
Cu Cu1 4 0.0000 0.0000 0.5000 1
Cu Cu2 4 0.2500 0.2500 0.7500 1
O O3 8 0.0000 0.0352 0.7011 1
]
|
0.0
|
Ricci_MP
|
Tl(CuO)2
|
13.8779
|
14.1231
|
14.2087
|
14.2048
|
mp-782653
|
0
|
185543873417715.38
|
152955501534947.22
|
130489800899693.44
|
110831311279713.56
|
data_[Ca16Cr8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [13.5943]
_cell_length_b [5.6444]
_cell_length_c [9.6632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Ca2CrO4]
_chemical_formula_sum '[Ca16 Cr8 O32]'
_cell_volume [741.4703]
_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 0.0489 0.7199 0.7721 1
Ca Ca1 4 0.1207 0.6854 0.4178 1
Ca Ca2 4 0.1283 0.2267 0.9955 1
Ca Ca3 4 0.2023 0.1813 0.6451 1
Cr Cr4 4 0.0297 0.7764 0.1275 1
Cr Cr5 4 0.2264 0.1766 0.2839 1
O O6 4 0.0170 0.5578 0.9976 1
O O7 4 0.0269 0.9565 0.5594 1
O O8 4 0.0483 0.2857 0.7726 1
O O9 4 0.1197 0.3529 0.2452 1
O O10 4 0.1481 0.8700 0.1947 1
O O11 4 0.1913 0.6137 0.6397 1
O O12 4 0.1983 0.9424 0.8451 1
O O13 4 0.2420 0.9931 0.4365 1
]
|
1.8784018278558
|
Ricci_MP
|
Ca2CrO4
|
14.2684
|
14.1846
|
14.1156
|
14.0447
|
mp-5078
|
0
|
380848396668971.3
|
337000635066244.8
|
289625649100968.4
|
251531064524882.8
|
data_[Sr4Zn4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.5362]
_cell_length_b [5.5362]
_cell_length_c [11.8670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [SrZnF4]
_chemical_formula_sum '[Sr4 Zn4 F16]'
_cell_volume [363.7121]
_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 0.0000 0.0000 1
Zn Zn1 4 0.0000 0.0000 0.5000 1
F F2 16 0.1613 0.2577 0.4163 1
]
|
5.06489569493759
|
Ricci_MP
|
SrZnF4
|
14.5808
|
14.5276
|
14.4618
|
14.4006
|
mp-625087
|
0
|
809797568489139.0
|
1117722804734140.4
|
1249054384185316.8
|
1243927291255598.8
|
data_[U4H8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.4221]
_cell_length_b [6.0218]
_cell_length_c [10.1442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [U(HO2)2]
_chemical_formula_sum '[U4 H8 O16]'
_cell_volume [331.2181]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.0000 0.0000 1
H H1 8 0.1498 0.1212 0.7384 1
O O2 8 0.1651 0.0276 0.8185 1
O O3 8 0.2348 0.2030 0.5605 1
]
|
1.89709604856762
|
Ricci_MP
|
U(HO2)2
|
14.9084
|
15.0483
|
15.0966
|
15.0948
|
mp-623012
|
0
|
43665221539938.32
|
173638990565513.78
|
400464073108266.0
|
883569763408740.5
|
data_[Cu2Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.8697]
_cell_length_b [5.4420]
_cell_length_c [3.9025]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [CuTe]
_chemical_formula_sum '[Cu2 Te2]'
_cell_volume [82.1824]
_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
[
Cu Cu0 2 0.0000 0.5000 0.2913 1
Te Te1 2 0.0000 0.0000 0.2172 1
]
|
0.0
|
Ricci_MP
|
CuTe
|
13.6401
|
14.2396
|
14.6026
|
14.9462
|
mp-6226
|
1
|
966974990302035.4
|
1120134228039674.0
|
1090464997459529.4
|
983398276009680.4
|
data_[Na6Sn24P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
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 [R3c]
_cell_length_a [9.8584]
_cell_length_b [9.8584]
_cell_length_c [24.8878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [NaSn4(PO4)3]
_chemical_formula_sum '[Na6 Sn24 P18 O72]'
_cell_volume [2094.7443]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.0000 0.1613 1
Sn Sn1 18 0.1342 0.4003 0.1092 1
Sn Sn2 6 0.0000 0.0000 0.3104 1
P P3 18 0.0069 0.4533 0.9029 1
O O4 18 0.0313 0.5382 0.8477 1
O O5 18 0.0391 0.4311 0.2267 1
O O6 18 0.1549 0.4070 0.7764 1
O O7 18 0.1693 0.4887 0.9247 1
]
|
3.739197890354181
|
Ricci_MP
|
NaSn4(PO4)3
|
14.9854
|
15.0493
|
15.0376
|
14.9927
|
mp-756007
|
1
|
248084268684509.1
|
607038254938656.1
|
1013754486096217.4
|
1616330327096841.2
|
data_[Li3Cu3P2O8]
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
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.1438]
_cell_length_b [6.2233]
_cell_length_c [5.4403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Li3Cu3(PO4)2]
_chemical_formula_sum '[Li3 Cu3 P2 O8]'
_cell_volume [174.1505]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.4894 0.2539 0.6740 1
Li Li1 1 0.4911 0.0000 0.1537 1
Cu Cu2 2 0.0131 0.2469 0.3409 1
Cu Cu3 1 0.0058 0.5000 0.8163 1
P P4 1 0.4982 0.5000 0.1738 1
P P5 1 0.9938 0.0000 0.8272 1
O O6 2 0.4065 0.2929 0.3107 1
O O7 2 0.8777 0.2022 0.6936 1
O O8 1 0.2944 0.0000 0.8227 1
O O9 1 0.4037 0.5000 0.9010 1
O O10 1 0.8010 0.5000 0.1745 1
O O11 1 0.8814 0.0000 0.0925 1
]
|
0.6325966462853501
|
Ricci_MP
|
Li3Cu3(PO4)2
|
14.3946
|
14.7832
|
15.0059
|
15.2085
|
mp-2384
|
1
|
422522339782732.0
|
655446031539789.4
|
579636492914575.8
|
266749227647793.47
|
data_[La4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0509]
_cell_length_b [6.0509]
_cell_length_c [6.0509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LaP]
_chemical_formula_sum '[La4 P4]'
_cell_volume [221.5448]
_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 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
LaP
|
14.6258
|
14.8165
|
14.7632
|
14.4261
|
mp-554318
|
0
|
626791043673338.4
|
663967115700109.4
|
668647340571051.2
|
629384100292418.8
|
data_[B2H22C8Br2N2F8]
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
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.0839]
_cell_length_b [7.9085]
_cell_length_c [9.6214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0014]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BH11C4BrNF4]
_chemical_formula_sum '[B2 H22 C8 Br2 N2 F8]'
_cell_volume [449.1691]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 2 0.0573 0.2500 0.7642 1
H H1 4 0.1831 0.6360 0.8155 1
H H2 4 0.2522 0.0891 0.2462 1
H H3 4 0.2618 0.6354 0.5884 1
H H4 4 0.3052 0.1026 0.0705 1
H H5 4 0.4922 0.5172 0.2095 1
H H6 2 0.3593 0.7500 0.9631 1
C C7 4 0.3825 0.0941 0.1855 1
C C8 2 0.2849 0.7500 0.8476 1
C C9 2 0.3645 0.7500 0.6135 1
Br Br10 2 0.4198 0.2500 0.5053 1
N N11 2 0.4755 0.7500 0.7721 1
F F12 4 0.0173 0.1031 0.6768 1
F F13 2 0.0825 0.7500 0.1382 1
F F14 2 0.2899 0.2500 0.8428 1
]
|
5.11839327560635
|
Ricci_MP
|
BH11C4BrNF4
|
14.7971
|
14.8221
|
14.8252
|
14.7989
|
mp-4428
|
1
|
237348310896197.75
|
585571489401035.5
|
981206736520394.0
|
1553315853958684.0
|
data_[Ca6Si6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7405]
_cell_length_b [6.7860]
_cell_length_c [9.4121]
_cell_angle_alpha [69.2739]
_cell_angle_beta [83.6622]
_cell_angle_gamma [75.8108]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaSiO3]
_chemical_formula_sum '[Ca6 Si6 O18]'
_cell_volume [390.2426]
_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
[
Ca Ca0 2 0.0778 0.4160 0.3371 1
Ca Ca1 2 0.2365 0.2569 0.9996 1
Ca Ca2 2 0.4115 0.7617 0.3492 1
Si Si3 2 0.0386 0.0240 0.7004 1
Si Si4 2 0.2700 0.7721 0.9840 1
Si Si5 2 0.3871 0.6651 0.7055 1
O O6 2 0.0470 0.7268 0.4017 1
O O7 2 0.1289 0.5983 0.0612 1
O O8 2 0.1342 0.0043 0.8635 1
O O9 2 0.1441 0.1074 0.2627 1
O O10 2 0.2379 0.9055 0.6139 1
O O11 2 0.2640 0.4741 0.7423 1
O O12 2 0.3879 0.8406 0.0927 1
O O13 2 0.4187 0.3778 0.4062 1
O O14 2 0.4502 0.6901 0.8638 1
]
|
4.726005120345151
|
Ricci_MP
|
CaSiO3
|
14.3754
|
14.7676
|
14.9918
|
15.1913
|
mp-760991
|
0
|
278663833260650.9
|
305856147747781.6
|
186090502093960.84
|
53995397819613.24
|
data_[Na4Nb8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [5.1576]
_cell_length_b [12.1554]
_cell_length_c [5.9635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [NaNb2O4]
_chemical_formula_sum '[Na4 Nb8 O16]'
_cell_volume [373.8705]
_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 0.1903 0.0036 0.7500 1
Nb Nb1 4 0.1587 0.7470 0.7500 1
Nb Nb2 4 0.3443 0.2500 0.0000 1
O O3 8 0.0087 0.1465 0.0027 1
O O4 4 0.4870 0.6493 0.2500 1
O O5 4 0.4961 0.6468 0.7500 1
]
|
0.0
|
Ricci_MP
|
NaNb2O4
|
14.4451
|
14.4855
|
14.2697
|
13.7324
|
mp-675120
|
0
|
1221832320847819.2
|
2439465725313574.5
|
2946007196949069.0
|
1962937445055384.0
|
data_[Cu8Si4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Si 1.9000 1.1000 0.5400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.2961]
_cell_length_b [12.6722]
_cell_length_c [7.3072]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1626]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cu2SiTe3]
_chemical_formula_sum '[Cu8 Si4 Te12]'
_cell_volume [638.1674]
_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
[
Cu Cu0 4 0.0788 0.0874 0.9961 1
Cu Cu1 4 0.0904 0.2474 0.4991 1
Si Si2 4 0.0978 0.4170 0.0126 1
Te Te3 4 0.4570 0.0871 0.1256 1
Te Te4 4 0.4623 0.2456 0.6273 1
Te Te5 4 0.4668 0.4185 0.1229 1
]
|
0.168302416538152
|
Ricci_MP
|
Cu2SiTe3
|
15.087
|
15.3873
|
15.4692
|
15.2929
|
mp-557830
|
0
|
920300125638949.6
|
1217170282936947.0
|
1321925411485003.0
|
1314643480953518.2
|
data_[Na4Bi10Au2O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Bi 2.0200 1.6000 1.0350
Au 2.5400 1.3500 1.0700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [12.4957]
_cell_length_b [12.4957]
_cell_length_c [3.9181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Na2Bi5AuO11]
_chemical_formula_sum '[Na4 Bi10 Au2 O22]'
_cell_volume [611.7747]
_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 0.2039 0.7039 0.0000 1
Bi Bi1 8 0.0494 0.2305 0.5000 1
Bi Bi2 2 0.0000 0.5000 0.0000 1
Au Au3 2 0.0000 0.0000 0.0000 1
O O4 8 0.0033 0.6715 0.0000 1
O O5 8 0.1088 0.1222 0.0000 1
O O6 4 0.2118 0.2882 0.5000 1
O O7 2 0.0000 0.5000 0.5000 1
]
|
0.91000309904612
|
Ricci_MP
|
Na2Bi5AuO11
|
14.9639
|
15.0854
|
15.1212
|
15.1188
|
mp-756270
|
0
|
296461473602935.25
|
279058401216169.28
|
270276272313963.28
|
256458820941257.56
|
data_[Lu12B18O45]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [13.1700]
_cell_length_b [13.1700]
_cell_length_c [6.8892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Lu4(B2O5)3]
_chemical_formula_sum '[Lu12 B18 O45]'
_cell_volume [1034.8480]
_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
[
Lu Lu0 9 0.0364 0.7795 0.0589 1
Lu Lu1 3 0.0000 0.0000 0.9936 1
B B2 9 0.1808 0.0482 0.3202 1
B B3 9 0.1936 0.7252 0.3190 1
O O4 9 0.0463 0.1530 0.2018 1
O O5 9 0.0778 0.6876 0.2766 1
O O6 9 0.1537 0.1148 0.8391 1
O O7 9 0.1640 0.0458 0.5215 1
O O8 9 0.1837 0.7885 0.9044 1
]
|
5.2332933439552
|
Ricci_MP
|
Lu4(B2O5)3
|
14.472
|
14.4457
|
14.4318
|
14.409
|
mp-600002
|
1
|
301139456697449.8
|
704334891118226.2
|
1131169932779485.8
|
1717848366849152.0
|
data_[Si8O16]
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 [P4_2/mmc]
_cell_length_a [7.1959]
_cell_length_b [7.1959]
_cell_length_c [8.8965]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [131]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si8 O16]'
_cell_volume [460.6674]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.2182 0.5000 0.1808 1
O O1 8 0.3141 0.3141 0.2500 1
O O2 4 0.0000 0.5000 0.2247 1
O O3 4 0.2448 0.5000 0.0000 1
]
|
5.460998204095681
|
Ricci_MP
|
SiO2
|
14.4788
|
14.8478
|
15.0535
|
15.235
|
mp-775109
|
1
|
85310238202691.94
|
160665733397046.4
|
258581382353277.5
|
406901949073682.56
|
data_[Li6Ti3Co9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.7591]
_cell_length_b [5.7591]
_cell_length_c [13.9962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2TiCo3O8]
_chemical_formula_sum '[Li6 Ti3 Co9 O24]'
_cell_volume [402.0230]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 6 0.0000 0.0000 0.1233 1
Ti Ti1 3 -0.0000 -0.0000 0.5000 1
Co Co2 9 0.0000 0.5000 0.0000 1
O O3 18 0.0306 0.5153 0.2571 1
O O4 6 0.0000 0.0000 0.2637 1
]
|
0.0
|
Ricci_MP
|
Li2TiCo3O8
|
13.931
|
14.2059
|
14.4126
|
14.6095
|
mp-770603
|
1
|
342151722062484.44
|
266102257761620.8
|
202398293083008.4
|
149305938339451.38
|
data_[Li10Cr2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.4201]
_cell_length_b [4.1055]
_cell_length_c [5.6746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7612]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5CrO5]
_chemical_formula_sum '[Li10 Cr2 O10]'
_cell_volume [207.8017]
_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 0.1906 0.4930 0.8614 1
Li Li1 4 0.2090 0.4906 0.3380 1
Li Li2 2 0.0000 0.0123 0.5000 1
Cr Cr3 2 0.0000 0.9239 0.0000 1
O O4 4 0.1397 0.0057 0.8335 1
O O5 4 0.1533 0.0027 0.3083 1
O O6 2 0.0000 0.5144 0.0000 1
]
|
1.26590078855106
|
Ricci_MP
|
Li5CrO5
|
14.5342
|
14.425
|
14.3062
|
14.1741
|
mp-2693
|
1
|
1809542989617682.0
|
3382688165988957.0
|
3680109444409719.0
|
2312629772401304.5
|
data_[Sn4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.0654]
_cell_length_b [6.0654]
_cell_length_c [6.0654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SnSe]
_chemical_formula_sum '[Sn4 Se4]'
_cell_volume [223.1383]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.0000 0.0000 0.5000 1
]
|
0.11420617806042
|
Ricci_MP
|
SnSe
|
15.2576
|
15.5293
|
15.5659
|
15.3641
|
mp-777567
|
1
|
20666651152293.965
|
12902965343704.29
|
9853172715811.156
|
8325911899306.031
|
data_[Li8Fe8F32]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.9359]
_cell_length_b [8.9820]
_cell_length_c [9.9370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li8 Fe8 F32]'
_cell_volume [797.5676]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2066 0.1428 0.5845 1
Fe Fe1 8 0.0779 0.0639 0.2705 1
F F2 8 0.0820 0.1940 0.1270 1
F F3 8 0.1011 0.5375 0.1390 1
F F4 8 0.1254 0.6211 0.6998 1
F F5 8 0.2189 0.1209 0.3961 1
]
|
4.236295450708661
|
Ricci_MP
|
LiFeF4
|
13.3153
|
13.1107
|
12.9936
|
12.9204
|
mp-684934
|
0
|
30812030398477.21
|
47190801066931.59
|
53955021469005.6
|
89104586978235.66
|
data_[U10O22]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.6274]
_cell_length_b [3.8552]
_cell_length_c [15.7282]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.1202]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [U5O11]
_chemical_formula_sum '[U10 O22]'
_cell_volume [397.8314]
_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 0.1044 0.0000 0.7987 1
U U1 4 0.2026 0.5000 0.5897 1
U U2 2 0.0000 0.5000 0.0000 1
O O3 4 0.0452 0.5000 0.1483 1
O O4 4 0.0620 0.0000 0.6636 1
O O5 4 0.1427 0.5000 0.4329 1
O O6 4 0.1512 0.0000 0.9509 1
O O7 4 0.2424 0.0000 0.2443 1
O O8 2 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
U5O11
|
13.4887
|
13.6739
|
13.732
|
13.9499
|
mp-735541
|
0
|
374509971603493.9
|
388417090567527.0
|
381776337189273.5
|
372157455911731.0
|
data_[Ni1Sn2H12O6F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
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 [6.8705]
_cell_length_b [7.0264]
_cell_length_c [7.0663]
_cell_angle_alpha [76.8383]
_cell_angle_beta [72.4900]
_cell_angle_gamma [77.8669]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiSn2H12(OF)6]
_chemical_formula_sum '[Ni1 Sn2 H12 O6 F6]'
_cell_volume [313.0685]
_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
[
Ni Ni0 1 0.0000 0.0000 0.0000 1
Sn Sn1 2 0.3327 0.3600 0.3281 1
H H2 2 0.0817 0.3554 0.8066 1
H H3 2 0.0974 0.7450 0.7453 1
H H4 2 0.2110 0.9312 0.6374 1
H H5 2 0.2413 0.9412 0.2517 1
H H6 2 0.2594 0.2608 0.9169 1
H H7 2 0.3516 0.8132 0.0783 1
O O8 2 0.1679 0.2290 0.8470 1
O O9 2 0.1722 0.8402 0.7684 1
O O10 2 0.2149 0.8653 0.1617 1
F F11 2 0.0299 0.4249 0.2890 1
F F12 2 0.2836 0.0624 0.4083 1
F F13 2 0.4219 0.3069 0.0282 1
]
|
4.545797730732301
|
Ricci_MP
|
NiSn2H12(OF)6
|
14.5735
|
14.5893
|
14.5818
|
14.5707
|
mp-15703
|
1
|
213289711834145.5
|
539958025334895.7
|
939844041716978.4
|
1581544904295577.8
|
data_[Be4C4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [3.7637]
_cell_length_b [3.7637]
_cell_length_c [6.9861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [BeCN2]
_chemical_formula_sum '[Be4 C4 N8]'
_cell_volume [98.9587]
_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
[
Be Be0 4 0.0000 0.0000 0.0000 1
C C1 4 0.0000 0.0000 0.5000 1
N N2 8 0.2046 0.7500 0.6250 1
]
|
3.85609799541674
|
Ricci_MP
|
BeCN2
|
14.329
|
14.7324
|
14.9731
|
15.1991
|
mp-20354
|
0
|
34511277603401.92
|
47939702453807.305
|
62875291392443.52
|
126399276031637.2
|
data_[Mg2Mn2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9008]
_cell_length_b [3.9008]
_cell_length_c [6.5562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [MgMnGe]
_chemical_formula_sum '[Mg2 Mn2 Ge2]'
_cell_volume [99.7603]
_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 0.1680 1
Mn Mn1 2 0.0000 0.0000 0.5000 1
Ge Ge2 2 0.0000 0.5000 0.7383 1
]
|
0.0
|
Ricci_MP
|
MgMnGe
|
13.538
|
13.6807
|
13.7985
|
14.1017
|
mp-28358
|
1
|
77598181915303.12
|
55357304409353.84
|
50155937534959.19
|
48159402587449.56
|
data_[Nb4Al4Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.6455]
_cell_length_b [17.8783]
_cell_length_c [8.7417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NbAlCl8]
_chemical_formula_sum '[Nb4 Al4 Cl32]'
_cell_volume [1351.1770]
_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 4 0.0000 0.1133 0.2500 1
Al Al1 4 0.0000 0.3140 0.2500 1
Cl Cl2 8 0.0000 0.1335 0.5126 1
Cl Cl3 8 0.0000 0.3766 0.0456 1
Cl Cl4 8 0.1920 0.2307 0.2500 1
Cl Cl5 8 0.2051 0.9654 0.7500 1
]
|
2.03870409017506
|
Ricci_MP
|
NbAlCl8
|
13.8899
|
13.7432
|
13.7003
|
13.6827
|
mp-768021
|
1
|
23680177540535.125
|
68725375984710.21
|
159134765771725.22
|
433228178904535.4
|
data_[Li4Fe2Te1W1O12]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1266]
_cell_length_b [5.4128]
_cell_length_c [7.4747]
_cell_angle_alpha [85.6768]
_cell_angle_beta [89.8786]
_cell_angle_gamma [89.9746]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Fe2TeWO12]
_chemical_formula_sum '[Li4 Fe2 Te1 W1 O12]'
_cell_volume [206.8269]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0004 0.4238 0.2133 1
Li Li1 1 0.4998 0.9270 0.7139 1
Li Li2 1 0.5073 0.9216 0.2086 1
Li Li3 1 0.9946 0.4165 0.7095 1
Fe Fe4 1 0.5005 0.4920 0.9975 1
Fe Fe5 1 0.9995 0.9963 0.4959 1
Te Te6 1 0.4990 0.5010 0.5001 1
W W7 1 0.0020 0.9923 0.9969 1
O O8 1 0.1186 0.0172 0.7549 1
O O9 1 0.1799 0.3328 0.4451 1
O O10 1 0.1914 0.6992 0.0668 1
O O11 1 0.3020 0.1955 0.0668 1
O O12 1 0.3279 0.8226 0.4434 1
O O13 1 0.3689 0.5238 0.7453 1
O O14 1 0.6321 0.5234 0.2581 1
O O15 1 0.6839 0.8275 0.9513 1
O O16 1 0.6909 0.2064 0.5799 1
O O17 1 0.7954 0.6990 0.5782 1
O O18 1 0.8221 0.3205 0.9535 1
O O19 1 0.8840 0.0193 0.2498 1
]
|
0.0
|
Ricci_MP
|
Li4Fe2TeWO12
|
13.3744
|
13.8371
|
14.2018
|
14.6367
|
mp-756426
|
1
|
133992595893701.69
|
176292358615375.38
|
216355585517397.3
|
272429868252522.97
|
data_[Zr4Nb4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.9580]
_cell_length_b [10.6490]
_cell_length_c [5.1454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.4603]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [ZrNbO4]
_chemical_formula_sum '[Zr4 Nb4 O16]'
_cell_volume [281.2666]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.3684 0.2500 1
Nb Nb1 4 0.0000 0.1030 0.7500 1
O O2 8 0.1696 0.2137 0.6453 1
O O3 8 0.2397 0.5305 0.2586 1
]
|
0.0
|
Ricci_MP
|
ZrNbO4
|
14.1271
|
14.2462
|
14.3352
|
14.4353
|
mp-9293
|
1
|
906255022479538.0
|
1845902570425356.8
|
2473936733395239.5
|
2533206180781907.5
|
data_[Eu4Ge4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Ge 2.0100 1.2500 0.7700
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.6419]
_cell_length_b [7.4312]
_cell_length_c [7.9669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [EuGeAu]
_chemical_formula_sum '[Eu4 Ge4 Au4]'
_cell_volume [274.8185]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 2 0.0000 0.0000 0.6318 1
Eu Eu1 2 0.0000 0.5000 0.7032 1
Ge Ge2 4 0.0000 0.3116 0.3334 1
Au Au3 4 0.0000 0.2178 0.0019 1
]
|
0.0
|
Ricci_MP
|
EuGeAu
|
14.9573
|
15.2662
|
15.3934
|
15.4037
|
mp-18938
|
0
|
977601759202168.6
|
933588991201747.6
|
806382403809811.6
|
670100364559533.6
|
data_[Tl8Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.8432]
_cell_length_b [6.6597]
_cell_length_c [8.2661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.9137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Tl2MoO4]
_chemical_formula_sum '[Tl8 Mo4 O16]'
_cell_volume [596.8329]
_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
[
Tl Tl0 4 0.1593 0.5085 0.8116 1
Tl Tl1 2 0.0000 0.9623 0.5000 1
Tl Tl2 2 0.0000 0.9906 0.0000 1
Mo Mo3 4 0.1596 0.4753 0.3042 1
O O4 4 0.0562 0.2637 0.2931 1
O O5 4 0.0824 0.6790 0.1993 1
O O6 4 0.1902 0.5498 0.5096 1
O O7 4 0.1979 0.9120 0.7942 1
]
|
3.436797781518
|
Ricci_MP
|
Tl2MoO4
|
14.9902
|
14.9702
|
14.9065
|
14.8261
|
mp-581693
|
0
|
331118144140747.44
|
647623785885468.6
|
957443404509517.2
|
1459780957091275.0
|
data_[Bi48S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [23.3813]
_cell_length_b [36.0528]
_cell_length_c [5.6776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [BiS]
_chemical_formula_sum '[Bi48 S48]'
_cell_volume [4786.0209]
_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
[
Bi Bi0 16 0.1833 0.2088 0.5243 1
Bi Bi1 16 0.1834 0.1265 0.0164 1
Bi Bi2 16 0.1837 0.0422 0.5090 1
S S3 16 0.1963 0.2104 0.0250 1
S S4 16 0.1964 0.0512 0.0089 1
S S5 16 0.1975 0.1325 0.5186 1
]
|
0.0
|
Ricci_MP
|
BiS
|
14.52
|
14.8113
|
14.9811
|
15.1643
|
mp-15932
|
1
|
8217880087374.13
|
14890398827063.225
|
23164150782022.93
|
34668917669465.863
|
data_[Sm4Cr4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7952]
_cell_length_b [3.7618]
_cell_length_c [12.9023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmCrS3]
_chemical_formula_sum '[Sm4 Cr4 S12]'
_cell_volume [378.3510]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0856 0.2500 0.1728 1
Cr Cr1 4 0.1642 0.7500 0.4498 1
S S2 4 0.0078 0.7500 0.6069 1
S S3 4 0.1572 0.7500 0.0078 1
S S4 4 0.1939 0.2500 0.7864 1
]
|
0.0
|
Ricci_MP
|
SmCrS3
|
12.9148
|
13.1729
|
13.3648
|
13.5399
|
mp-763309
|
0
|
431545994211149.0
|
529826155030690.8
|
532779381113480.2
|
468166139890030.8
|
data_[Li8Co4Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9004]
_cell_length_b [6.1807]
_cell_length_c [5.0139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2CoSiO4]
_chemical_formula_sum '[Li8 Co4 Si4 O16]'
_cell_volume [337.8028]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.0873 0.0012 0.8172 1
Co Co1 4 0.1692 0.7500 0.3212 1
Si Si2 4 0.1632 0.2500 0.3260 1
O O3 8 0.0913 0.0312 0.2169 1
O O4 4 0.1642 0.2500 0.6556 1
O O5 4 0.1924 0.7500 0.7202 1
]
|
2.72829497995518
|
Ricci_MP
|
Li2CoSiO4
|
14.635
|
14.7241
|
14.7265
|
14.6704
|
mp-769211
|
1
|
146318235375828.1
|
381345428184617.8
|
684204533370072.5
|
1186561817592844.8
|
data_[Tb16Pb16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [10.8006]
_cell_length_b [10.8006]
_cell_length_c [10.8006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Tb2Pb2O7]
_chemical_formula_sum '[Tb16 Pb16 O56]'
_cell_volume [1259.9234]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 16 0.1250 0.1250 0.6250 1
Pb Pb1 16 0.1250 0.1250 0.1250 1
O O2 48 0.0000 0.0000 0.2245 1
O O3 8 0.0000 0.0000 0.5000 1
]
|
0.96669801731843
|
Ricci_MP
|
Tb2Pb2O7
|
14.1653
|
14.5813
|
14.8352
|
15.0743
|
mp-24469
|
0
|
264934753350779.56
|
229532032370366.8
|
203170496452294.53
|
184450708188420.53
|
data_[Ca4Al16Si8H8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Al 1.6100 1.2500 0.6750
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 [5.1535]
_cell_length_b [8.9336]
_cell_length_c [19.4143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CaAl4Si2(HO6)2]
_chemical_formula_sum '[Ca4 Al16 Si8 H8 O48]'
_cell_volume [889.5421]
_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 0.4992 0.4068 0.2492 1
Al Al1 4 0.0481 0.2433 0.3576 1
Al Al2 4 0.2498 0.4177 0.4990 1
Al Al3 4 0.2506 0.0849 0.4991 1
Al Al4 4 0.4624 0.0706 0.1404 1
Si Si5 4 0.0351 0.4267 0.8543 1
Si Si6 4 0.4526 0.2585 0.6439 1
H H7 4 0.1371 0.1548 0.9381 1
H H8 4 0.3666 0.3432 0.0613 1
O O9 4 0.0436 0.4401 0.9386 1
O O10 4 0.0472 0.0624 0.9474 1
O O11 4 0.1229 0.2497 0.4467 1
O O12 4 0.1375 0.4171 0.3207 1
O O13 4 0.2115 0.2847 0.8304 1
O O14 4 0.2333 0.1028 0.3193 1
O O15 4 0.2673 0.7800 0.6676 1
O O16 4 0.2872 0.3926 0.6786 1
O O17 4 0.3620 0.0993 0.6776 1
O O18 4 0.3917 0.2551 0.5595 1
O O19 4 0.4564 0.4348 0.0508 1
O O20 4 0.4635 0.0518 0.0514 1
]
|
4.53460024627391
|
Ricci_MP
|
CaAl4Si2(HO6)2
|
14.4231
|
14.3608
|
14.3079
|
14.2659
|
mp-625188
|
0
|
238974893029189.03
|
236308827547699.47
|
225575599636974.47
|
208943895340717.2
|
data_[H20I4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9799]
_cell_length_b [18.6785]
_cell_length_c [5.9909]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9528]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [H5IO6]
_chemical_formula_sum '[H20 I4 O24]'
_cell_volume [472.8186]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 4 0.1014 0.7194 0.8782 1
H H1 4 0.1667 0.0587 0.1630 1
H H2 4 0.3334 0.5012 0.1589 1
H H3 4 0.3473 0.1928 0.4147 1
H H4 4 0.4170 0.1316 0.8798 1
I I5 4 0.1242 0.6214 0.1679 1
O O6 4 0.0642 0.5654 0.4074 1
O O7 4 0.1164 0.2036 0.3324 1
O O8 4 0.2151 0.0822 0.6270 1
O O9 4 0.2453 0.6775 0.9606 1
O O10 4 0.4245 0.5515 0.1905 1
O O11 4 0.4704 0.6666 0.4653 1
]
|
2.26979676760611
|
Ricci_MP
|
H5IO6
|
14.3784
|
14.3735
|
14.3533
|
14.32
|
mp-761976
|
1
|
206732080614899.9
|
181818208548706.8
|
155248337368083.38
|
123811564076498.38
|
data_[Li4Co4P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.3399]
_cell_length_b [6.2300]
_cell_length_c [4.7223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCoPO4]
_chemical_formula_sum '[Li4 Co4 P4 O16]'
_cell_volume [304.2018]
_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 0.2150 0.2500 0.0056 1
Co Co1 4 0.0000 0.0000 0.5000 1
P P2 4 0.0932 0.7500 0.0828 1
O O3 8 0.1578 0.5453 0.2031 1
O O4 4 0.0475 0.2500 0.7781 1
O O5 4 0.0857 0.7500 0.7530 1
]
|
2.6024015125268902
|
Ricci_MP
|
LiCoPO4
|
14.3154
|
14.2596
|
14.191
|
14.0928
|
mp-17160
|
0
|
517235406967046.5
|
446660008750507.5
|
388584826602526.5
|
322281478517919.6
|
data_[Dy4Pt4F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Pt 2.2800 1.3500 0.8050
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8911]
_cell_length_b [5.5493]
_cell_length_c [12.0002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.5705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [DyPtF7]
_chemical_formula_sum '[Dy4 Pt4 F28]'
_cell_volume [524.8481]
_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 0.1861 0.7391 0.2643 1
Pt Pt1 4 0.2724 0.2412 0.0430 1
F F2 4 0.0235 0.2456 0.9496 1
F F3 4 0.0302 0.0850 0.7325 1
F F4 4 0.2543 0.0519 0.1753 1
F F5 4 0.2747 0.5342 0.1360 1
F F6 4 0.2779 0.5597 0.4573 1
F F7 4 0.2965 0.0639 0.4153 1
F F8 4 0.4786 0.7257 0.3587 1
]
|
2.3175935633562
|
Ricci_MP
|
DyPtF7
|
14.7137
|
14.65
|
14.5895
|
14.5082
|
mp-15277
|
1
|
20169173058877.72
|
162185152550480.53
|
418949745879008.94
|
850820003396727.4
|
data_[La5Cu19P12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [12.7284]
_cell_length_b [12.7284]
_cell_length_c [3.9790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [La5Cu19P12]
_chemical_formula_sum '[La5 Cu19 P12]'
_cell_volume [558.2731]
_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
[
La La0 3 0.0000 0.8075 0.5000 1
La La1 2 0.3333 0.6667 0.0000 1
Cu Cu2 6 0.1177 0.6344 0.5000 1
Cu Cu3 6 0.1718 0.3789 0.0000 1
Cu Cu4 3 0.0000 0.2886 0.5000 1
Cu Cu5 3 0.0000 0.4504 0.0000 1
Cu Cu6 1 0.0000 0.0000 0.0000 1
P P7 6 0.1726 0.4796 0.5000 1
P P8 3 0.0000 0.1768 0.0000 1
P P9 3 0.0000 0.6309 0.0000 1
]
|
0.0
|
Ricci_MP
|
La5Cu19P12
|
13.3047
|
14.21
|
14.6222
|
14.9298
|
mp-773359
|
0
|
712940357894761.5
|
1278091855468432.2
|
1450195535562368.5
|
1374727286155388.8
|
data_[Li8V4Co4O16]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.9488]
_cell_length_b [5.9666]
_cell_length_c [8.3645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2VCoO4]
_chemical_formula_sum '[Li8 V4 Co4 O16]'
_cell_volume [296.8934]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Li Li1 4 0.2500 0.2500 0.2500 1
V V2 4 0.2500 0.2500 0.7500 1
Co Co3 4 0.0000 0.0000 0.0000 1
O O4 8 0.0000 0.0178 0.7472 1
O O5 8 0.2456 0.2500 0.9778 1
]
|
1.34530360665454
|
Ricci_MP
|
Li2VCoO4
|
14.8531
|
15.1066
|
15.1614
|
15.1382
|
mp-978919
|
0
|
314500704785172.44
|
912734697009097.0
|
1331513112457540.0
|
1485772504875293.8
|
data_[Ba6Tb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Tb 1.1000 1.7500 0.9815
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.4115]
_cell_length_b [8.4115]
_cell_length_c [6.7686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ba3Tb]
_chemical_formula_sum '[Ba6 Tb2]'
_cell_volume [414.7391]
_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 6 0.1719 0.3438 0.2500 1
Tb Tb1 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Ba3Tb
|
14.4976
|
14.9603
|
15.1243
|
15.172
|
mp-16159
|
1
|
770503934063740.4
|
941182782167944.4
|
971607880034396.0
|
958247720020663.0
|
data_[Pr32Si16S24O56]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [12.1082]
_cell_length_b [12.1082]
_cell_length_c [14.3332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Pr4Si2S3O7]
_chemical_formula_sum '[Pr32 Si16 S24 O56]'
_cell_volume [2101.3732]
_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
[
Pr Pr0 16 0.0000 0.2370 0.9683 1
Pr Pr1 16 0.1713 0.1713 0.5000 1
Si Si2 16 0.0000 0.1240 0.7227 1
S S3 16 0.1490 0.2500 0.1250 1
S S4 4 0.0000 0.0000 0.0000 1
S S5 4 0.0000 0.0000 0.5000 1
O O6 32 0.1185 0.6406 0.5812 1
O O7 16 0.0000 0.2262 0.7997 1
O O8 8 0.0000 0.0000 0.2292 1
]
|
2.5919931582004403
|
Ricci_MP
|
Pr4Si2S3O7
|
14.8868
|
14.9737
|
14.9875
|
14.9815
|
mp-555580
|
0
|
188113693253352.62
|
171122082948102.34
|
165099128742168.84
|
161883328489673.53
|
data_[Sr3Zr12P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.8572]
_cell_length_b [8.8572]
_cell_length_c [23.6158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [SrZr4(PO4)6]
_chemical_formula_sum '[Sr3 Zr12 P18 O72]'
_cell_volume [1604.4373]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 3 -0.0000 0.0000 0.5000 1
Zr Zr1 6 0.0000 0.0000 0.1438 1
Zr Zr2 6 0.0000 0.0000 0.3502 1
P P3 18 0.0073 0.7162 0.2478 1
O O4 18 0.0004 0.1812 0.4121 1
O O5 18 0.0045 0.1958 0.6971 1
O O6 18 0.0522 0.8354 0.9042 1
O O7 18 0.0588 0.8420 0.1972 1
]
|
4.3717945366395305
|
Ricci_MP
|
SrZr4(PO4)6
|
14.2744
|
14.2333
|
14.2177
|
14.2092
|
mp-540855
|
0
|
21370679380168.145
|
94849663294345.08
|
208805410257231.2
|
372007738600630.06
|
data_[Rb24O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.4639]
_cell_length_b [8.4639]
_cell_length_c [30.8108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Rb6O]
_chemical_formula_sum '[Rb24 O4]'
_cell_volume [1911.5009]
_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 12 0.0695 0.6834 0.1395 1
Rb Rb1 6 0.0806 0.4268 0.2500 1
Rb Rb2 4 0.3333 0.6667 0.9839 1
Rb Rb3 2 0.0000 0.0000 0.0000 1
O O4 4 0.3333 0.6667 0.1870 1
]
|
0.0
|
Ricci_MP
|
Rb6O
|
13.3298
|
13.977
|
14.3197
|
14.5706
|
mp-623646
|
1
|
1120908729850.982
|
175042970235773.94
|
777527939646724.1
|
1984418039084888.8
|
data_[Ti4Ni4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1448]
_cell_length_b [6.1448]
_cell_length_c [6.1448]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TiNiSn]
_chemical_formula_sum '[Ti4 Ni4 Sn4]'
_cell_volume [232.0136]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.5000 1
Ni Ni1 4 0.0000 0.0000 0.0000 1
Sn Sn2 4 0.2500 0.2500 0.2500 1
]
|
0.0
|
Ricci_MP
|
TiNiSn
|
12.0496
|
14.2431
|
14.8907
|
15.2976
|
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