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-1468
|
0
|
87960999991357.17
|
75695425076192.88
|
66622963789981.87
|
56628261523555.01
|
data_[P32S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.5638]
_cell_length_b [10.5827]
_cell_length_c [15.2769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [P4S3]
_chemical_formula_sum '[P32 S24]'
_cell_volume [1869.5225]
_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
[
P P0 8 0.0521 0.6435 0.2364 1
P P1 8 0.2241 0.6433 0.6574 1
P P2 4 0.0252 0.2500 0.9582 1
P P3 4 0.0304 0.7500 0.5168 1
P P4 4 0.0841 0.7500 0.7291 1
P P5 4 0.2003 0.7500 0.1749 1
S S6 8 0.0535 0.0973 0.8707 1
S S7 8 0.1463 0.5974 0.5373 1
S S8 4 0.0541 0.2500 0.3600 1
S S9 4 0.1583 0.7500 0.0410 1
]
|
2.8693044966637733
|
Ricci_MP
|
P4S3
|
13.9443
|
13.8791
|
13.8236
|
13.753
|
mp-1468
|
1
|
203519178869414.6
|
181646060307500.97
|
160971135199848.94
|
132086262419946.12
|
data_[P32S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.5638]
_cell_length_b [10.5827]
_cell_length_c [15.2769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [P4S3]
_chemical_formula_sum '[P32 S24]'
_cell_volume [1869.5225]
_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
[
P P0 8 0.0521 0.6435 0.2364 1
P P1 8 0.2241 0.6433 0.6574 1
P P2 4 0.0252 0.2500 0.9582 1
P P3 4 0.0304 0.7500 0.5168 1
P P4 4 0.0841 0.7500 0.7291 1
P P5 4 0.2003 0.7500 0.1749 1
S S6 8 0.0535 0.0973 0.8707 1
S S7 8 0.1463 0.5974 0.5373 1
S S8 4 0.0541 0.2500 0.3600 1
S S9 4 0.1583 0.7500 0.0410 1
]
|
2.8693044966637733
|
Ricci_MP
|
P4S3
|
14.3086
|
14.2592
|
14.2067
|
14.1209
|
mp-1469
|
0
|
399673311811124.8
|
337476313758591.94
|
286096914749912.8
|
232828663636701.2
|
data_[P16S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.9997]
_cell_length_b [10.9795]
_cell_length_c [7.1782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [P4S3]
_chemical_formula_sum '[P16 S12]'
_cell_volume [945.7333]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.0713 0.6472 0.7458 1
P P1 4 0.0652 0.2500 0.4018 1
P P2 4 0.1636 0.7500 0.3421 1
S S3 8 0.1830 0.6028 0.5305 1
S S4 4 0.0126 0.2500 0.6812 1
]
|
2.885100705685664
|
Ricci_MP
|
P4S3
|
14.6017
|
14.5282
|
14.4565
|
14.367
|
mp-1469
|
1
|
548170075259234.3
|
593229123898407.4
|
561856487073399.8
|
480068962270957.2
|
data_[P16S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.9997]
_cell_length_b [10.9795]
_cell_length_c [7.1782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [P4S3]
_chemical_formula_sum '[P16 S12]'
_cell_volume [945.7333]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.0713 0.6472 0.7458 1
P P1 4 0.0652 0.2500 0.4018 1
P P2 4 0.1636 0.7500 0.3421 1
S S3 8 0.1830 0.6028 0.5305 1
S S4 4 0.0126 0.2500 0.6812 1
]
|
2.885100705685664
|
Ricci_MP
|
P4S3
|
14.7389
|
14.7732
|
14.7496
|
14.6813
|
mp-1472
|
0
|
1132861036635356.8
|
2823222463171174.5
|
4989893631634520.0
|
8215113341322971.0
|
data_[Zr1B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.1805]
_cell_length_b [3.1805]
_cell_length_c [3.5455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ZrB2]
_chemical_formula_sum '[Zr1 B2]'
_cell_volume [31.0595]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
B B1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
ZrB2
|
15.0542
|
15.4507
|
15.6981
|
15.9146
|
mp-1472
|
1
|
758537563224682.6
|
2579280090700515.5
|
4811757900507335.0
|
8228950610609469.0
|
data_[Zr1B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.1805]
_cell_length_b [3.1805]
_cell_length_c [3.5455]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ZrB2]
_chemical_formula_sum '[Zr1 B2]'
_cell_volume [31.0595]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
B B1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
ZrB2
|
14.88
|
15.4115
|
15.6823
|
15.9153
|
mp-1473
|
0
|
278018234727887.2
|
845367452079036.1
|
1203611897386345.8
|
1281438214861678.8
|
data_[Fe21W18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7716]
_cell_length_b [4.7716]
_cell_length_c [25.9274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Fe7W6]
_chemical_formula_sum '[Fe21 W18]'
_cell_volume [511.2341]
_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 18 0.0010 0.5005 0.4097 1
Fe Fe1 3 0.0000 0.0000 0.0000 1
W W2 6 0.0000 0.0000 0.1661 1
W W3 6 0.0000 0.0000 0.3474 1
W W4 6 0.0000 0.0000 0.4504 1
]
|
0.0
|
Ricci_MP
|
Fe7W6
|
14.4441
|
14.927
|
15.0805
|
15.1077
|
mp-1473
|
1
|
297753944251903.44
|
879624919984533.9
|
1236620683895728.8
|
1304352758074651.0
|
data_[Fe21W18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7716]
_cell_length_b [4.7716]
_cell_length_c [25.9274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Fe7W6]
_chemical_formula_sum '[Fe21 W18]'
_cell_volume [511.2341]
_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 18 0.0010 0.5005 0.4097 1
Fe Fe1 3 0.0000 0.0000 0.0000 1
W W2 6 0.0000 0.0000 0.1661 1
W W3 6 0.0000 0.0000 0.3474 1
W W4 6 0.0000 0.0000 0.4504 1
]
|
0.0
|
Ricci_MP
|
Fe7W6
|
14.4739
|
14.9443
|
15.0922
|
15.1154
|
mp-1475
|
0
|
86958647810836.89
|
227770354399236.1
|
374910171313658.3
|
518807982821605.75
|
data_[Be24Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.2212]
_cell_length_b [7.2212]
_cell_length_c [4.1970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Be12Mo]
_chemical_formula_sum '[Be24 Mo2]'
_cell_volume [218.8524]
_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
[
Be Be0 8 0.0000 0.2109 0.5000 1
Be Be1 8 0.0000 0.3506 0.0000 1
Be Be2 8 0.2500 0.2500 0.2500 1
Mo Mo3 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Be12Mo
|
13.9393
|
14.3575
|
14.5739
|
14.715
|
mp-1475
|
1
|
81986881913663.52
|
201661032430614.84
|
331207250022472.3
|
460726422175096.0
|
data_[Be24Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.2212]
_cell_length_b [7.2212]
_cell_length_c [4.1970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Be12Mo]
_chemical_formula_sum '[Be24 Mo2]'
_cell_volume [218.8524]
_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
[
Be Be0 8 0.0000 0.2109 0.5000 1
Be Be1 8 0.0000 0.3506 0.0000 1
Be Be2 8 0.2500 0.2500 0.2500 1
Mo Mo3 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Be12Mo
|
13.9137
|
14.3046
|
14.5201
|
14.6634
|
mp-1477
|
0
|
510719733480741.5
|
1014745035101996.0
|
1261634964706511.2
|
1302196467494418.0
|
data_[Ba8Si16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0095]
_cell_length_b [6.7778]
_cell_length_c [11.6021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaSi2]
_chemical_formula_sum '[Ba8 Si16]'
_cell_volume [708.4828]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0152 0.2500 0.6913 1
Ba Ba1 4 0.1593 0.7500 0.9066 1
Si Si2 8 0.1943 0.0725 0.1467 1
Si Si3 4 0.0829 0.7500 0.5920 1
Si Si4 4 0.1977 0.2500 0.9669 1
]
|
0.80570186471074
|
Ricci_MP
|
BaSi2
|
14.7082
|
15.0064
|
15.1009
|
15.1147
|
mp-1477
|
1
|
706759516520282.6
|
1389266305177516.2
|
1754124339541609.0
|
1908436063001044.0
|
data_[Ba8Si16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.0095]
_cell_length_b [6.7778]
_cell_length_c [11.6021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaSi2]
_chemical_formula_sum '[Ba8 Si16]'
_cell_volume [708.4828]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0152 0.2500 0.6913 1
Ba Ba1 4 0.1593 0.7500 0.9066 1
Si Si2 8 0.1943 0.0725 0.1467 1
Si Si3 4 0.0829 0.7500 0.5920 1
Si Si4 4 0.1977 0.2500 0.9669 1
]
|
0.80570186471074
|
Ricci_MP
|
BaSi2
|
14.8493
|
15.1428
|
15.2441
|
15.2807
|
mp-1478
|
0
|
226975570521048.0
|
335506334880461.2
|
484500807149015.5
|
656845526417832.8
|
data_[Cu16O12]
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 [I4_1/amd]
_cell_length_a [5.9096]
_cell_length_b [5.9096]
_cell_length_c [9.8367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Cu4O3]
_chemical_formula_sum '[Cu16 O12]'
_cell_volume [343.5330]
_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 8 0.0000 0.2500 0.1250 1
Cu Cu1 8 0.0000 0.2500 0.6250 1
O O2 8 0.0000 0.0000 0.2370 1
O O3 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Cu4O3
|
14.356
|
14.5257
|
14.6853
|
14.8175
|
mp-1478
|
1
|
221342115417906.8
|
320385676401337.94
|
460632495868643.6
|
625979144810640.1
|
data_[Cu16O12]
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 [I4_1/amd]
_cell_length_a [5.9096]
_cell_length_b [5.9096]
_cell_length_c [9.8367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [Cu4O3]
_chemical_formula_sum '[Cu16 O12]'
_cell_volume [343.5330]
_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 8 0.0000 0.2500 0.1250 1
Cu Cu1 8 0.0000 0.2500 0.6250 1
O O2 8 0.0000 0.0000 0.2370 1
O O3 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Cu4O3
|
14.3451
|
14.5057
|
14.6634
|
14.7966
|
mp-1479
|
0
|
2024133437760558.8
|
3446018906008994.0
|
4633445889780532.0
|
6091797334094431.0
|
data_[B4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [4.5468]
_cell_length_b [4.5468]
_cell_length_c [4.5468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BP]
_chemical_formula_sum '[B4 P4]'
_cell_volume [93.9988]
_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
[
B B0 4 0.0000 0.0000 0.0000 1
P P1 4 0.2500 0.2500 0.7500 1
]
|
1.2436962993213
|
Ricci_MP
|
BP
|
15.3062
|
15.5373
|
15.6659
|
15.7847
|
mp-1479
|
1
|
1964676300451512.8
|
3510209894750998.0
|
4811014953675312.0
|
6463799512946305.0
|
data_[B4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [4.5468]
_cell_length_b [4.5468]
_cell_length_c [4.5468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BP]
_chemical_formula_sum '[B4 P4]'
_cell_volume [93.9988]
_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
[
B B0 4 0.0000 0.0000 0.0000 1
P P1 4 0.2500 0.2500 0.7500 1
]
|
1.2436962993213
|
Ricci_MP
|
BP
|
15.2933
|
15.5453
|
15.6822
|
15.8105
|
mp-1481
|
0
|
1011156489425554.4
|
2918698719290148.0
|
4798057236300965.0
|
7204863429625720.0
|
data_[Sn1Te1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9047]
_cell_length_b [3.9047]
_cell_length_c [3.9047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SnTe]
_chemical_formula_sum '[Sn1 Te1]'
_cell_volume [59.5337]
_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
[
Sn Sn0 1 0.0000 0.0000 0.0000 1
Te Te1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
SnTe
|
15.0048
|
15.4652
|
15.6811
|
15.8576
|
mp-1481
|
1
|
888823810810748.6
|
2892895189644218.0
|
4788641148093816.0
|
7188613357384536.0
|
data_[Sn1Te1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9047]
_cell_length_b [3.9047]
_cell_length_c [3.9047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SnTe]
_chemical_formula_sum '[Sn1 Te1]'
_cell_volume [59.5337]
_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
[
Sn Sn0 1 0.0000 0.0000 0.0000 1
Te Te1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
SnTe
|
14.9488
|
15.4613
|
15.6802
|
15.8566
|
mp-1482
|
0
|
47513731725846.47
|
102341404545767.7
|
157901667780786.78
|
228988910207437.72
|
data_[Zr16Al24]
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
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [9.6350]
_cell_length_b [13.9618]
_cell_length_c [5.5928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Zr2Al3]
_chemical_formula_sum '[Zr16 Al24]'
_cell_volume [752.3471]
_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
[
Zr Zr0 16 0.0673 0.1973 0.9945 1
Al Al1 16 0.0683 0.1148 0.5030 1
Al Al2 8 0.0000 0.0000 0.1299 1
]
|
0.0
|
Ricci_MP
|
Zr2Al3
|
13.6768
|
14.0101
|
14.1984
|
14.3598
|
mp-1482
|
1
|
49053002274926.87
|
105954362631573.0
|
166258874636594.84
|
245663080159838.53
|
data_[Zr16Al24]
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
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [9.6350]
_cell_length_b [13.9618]
_cell_length_c [5.5928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Zr2Al3]
_chemical_formula_sum '[Zr16 Al24]'
_cell_volume [752.3471]
_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
[
Zr Zr0 16 0.0673 0.1973 0.9945 1
Al Al1 16 0.0683 0.1148 0.5030 1
Al Al2 8 0.0000 0.0000 0.1299 1
]
|
0.0
|
Ricci_MP
|
Zr2Al3
|
13.6907
|
14.0251
|
14.2208
|
14.3903
|
mp-1483
|
0
|
283194205291482.1
|
482462736857167.4
|
554520364795437.7
|
411424502130782.9
|
data_[Si4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [4.7295]
_cell_length_b [4.7295]
_cell_length_c [4.7295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [SiRh]
_chemical_formula_sum '[Si4 Rh4]'
_cell_volume [105.7900]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.1581 0.3419 0.6581 1
Rh Rh1 4 0.1523 0.1523 0.1523 1
]
|
0.0
|
Ricci_MP
|
SiRh
|
14.4521
|
14.6835
|
14.7439
|
14.6143
|
mp-1483
|
1
|
161420014019666.44
|
232272495133384.38
|
243949714857704.03
|
149228323328637.88
|
data_[Si4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [4.7295]
_cell_length_b [4.7295]
_cell_length_c [4.7295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [SiRh]
_chemical_formula_sum '[Si4 Rh4]'
_cell_volume [105.7900]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.1581 0.3419 0.6581 1
Rh Rh1 4 0.1523 0.1523 0.1523 1
]
|
0.0
|
Ricci_MP
|
SiRh
|
14.208
|
14.366
|
14.3873
|
14.1739
|
mp-1484
|
0
|
720038544787.9725
|
879184770785.8247
|
9190727627.77156
|
6426426732309.224
|
data_[Pr16Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.5813]
_cell_length_b [9.5813]
_cell_length_c [9.5813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Pr4Sb3]
_chemical_formula_sum '[Pr16 Sb12]'
_cell_volume [879.5814]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 16 0.0704 0.4296 0.5704 1
Sb Sb1 12 0.0000 0.2500 0.8750 1
]
|
0.0
|
Ricci_MP
|
Pr4Sb3
|
11.8574
|
11.9441
|
9.9633
|
12.808
|
mp-1484
|
1
|
4916716631037.715
|
6165535120943.528
|
2124358754054.5571
|
997870722971.0564
|
data_[Pr16Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.5813]
_cell_length_b [9.5813]
_cell_length_c [9.5813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Pr4Sb3]
_chemical_formula_sum '[Pr16 Sb12]'
_cell_volume [879.5814]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 16 0.0704 0.4296 0.5704 1
Sb Sb1 12 0.0000 0.2500 0.8750 1
]
|
0.0
|
Ricci_MP
|
Pr4Sb3
|
12.6917
|
12.79
|
12.3272
|
11.9991
|
mp-1486
|
0
|
1594467552526066.0
|
4058278091454945.0
|
6926836581708413.0
|
1.131420684747516e+16
|
data_[Zn1Ni1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [2.8891]
_cell_length_b [2.8891]
_cell_length_c [2.8891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ZnNi]
_chemical_formula_sum '[Zn1 Ni1]'
_cell_volume [24.1157]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.5000 0.5000 0.5000 1
Ni Ni1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ZnNi
|
15.2026
|
15.6083
|
15.8405
|
16.0536
|
mp-1486
|
1
|
1568865097163535.0
|
4019765481661959.0
|
6891814096490764.0
|
1.129664520664307e+16
|
data_[Zn1Ni1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [2.8891]
_cell_length_b [2.8891]
_cell_length_c [2.8891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ZnNi]
_chemical_formula_sum '[Zn1 Ni1]'
_cell_volume [24.1157]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.5000 0.5000 0.5000 1
Ni Ni1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ZnNi
|
15.1956
|
15.6042
|
15.8383
|
16.0529
|
mp-1490
|
0
|
28705803297012.27
|
18445579905942.234
|
44596395088919.46
|
145658088122523.84
|
data_[Al4Au16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [7.0546]
_cell_length_b [7.0546]
_cell_length_c [7.0546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [AlAu4]
_chemical_formula_sum '[Al4 Au16]'
_cell_volume [351.0964]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0634 0.0634 0.0634 1
Au Au1 12 0.0508 0.8862 0.7149 1
Au Au2 4 0.1826 0.8174 0.3174 1
]
|
0.0
|
Ricci_MP
|
AlAu4
|
13.458
|
13.2659
|
13.6493
|
14.1633
|
mp-1490
|
1
|
45145225421423.31
|
27530443763180.23
|
48654925370887.72
|
133474051033260.8
|
data_[Al4Au16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [7.0546]
_cell_length_b [7.0546]
_cell_length_c [7.0546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [AlAu4]
_chemical_formula_sum '[Al4 Au16]'
_cell_volume [351.0964]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0634 0.0634 0.0634 1
Au Au1 12 0.0508 0.8862 0.7149 1
Au Au2 4 0.1826 0.8174 0.3174 1
]
|
0.0
|
Ricci_MP
|
AlAu4
|
13.6546
|
13.4398
|
13.6871
|
14.1254
|
mp-1492
|
0
|
1383873236460495.2
|
2215779566433956.8
|
2554086091515718.0
|
2374393408366616.5
|
data_[Cd3Te3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [4.6247]
_cell_length_b [4.6247]
_cell_length_c [10.5000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [CdTe]
_chemical_formula_sum '[Cd3 Te3]'
_cell_volume [194.4824]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 3 0.0000 0.5064 0.6667 1
Te Te1 3 0.0000 0.5029 0.1667 1
]
|
0.02510250161085
|
Ricci_MP
|
CdTe
|
15.1411
|
15.3455
|
15.4072
|
15.3756
|
mp-1492
|
1
|
44662900299938.54
|
88524252187843.72
|
186788966491873.7
|
472125194457944.0
|
data_[Cd3Te3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [4.6247]
_cell_length_b [4.6247]
_cell_length_c [10.5000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [CdTe]
_chemical_formula_sum '[Cd3 Te3]'
_cell_volume [194.4824]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 3 0.0000 0.5064 0.6667 1
Te Te1 3 0.0000 0.5029 0.1667 1
]
|
0.02510250161085
|
Ricci_MP
|
CdTe
|
13.6499
|
13.9471
|
14.2714
|
14.6741
|
mp-1495
|
0
|
658913678384149.2
|
244466178710755.4
|
3145823377294.553
|
227866511960422.25
|
data_[Er8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5552]
_cell_length_b [7.5552]
_cell_length_c [7.5552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ErIr2]
_chemical_formula_sum '[Er8 Ir16]'
_cell_volume [431.2608]
_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
[
Er Er0 8 0.0000 0.0000 0.5000 1
Ir Ir1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
ErIr2
|
14.8188
|
14.3882
|
12.4977
|
14.3577
|
mp-1495
|
1
|
507933389889678.8
|
141851539467072.8
|
2194628882000.1843
|
301186780521950.7
|
data_[Er8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5552]
_cell_length_b [7.5552]
_cell_length_c [7.5552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ErIr2]
_chemical_formula_sum '[Er8 Ir16]'
_cell_volume [431.2608]
_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
[
Er Er0 8 0.0000 0.0000 0.5000 1
Ir Ir1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
ErIr2
|
14.7058
|
14.1518
|
12.3414
|
14.4788
|
mp-1497
|
0
|
879630615600453.4
|
1550054537183302.8
|
1967383535017016.8
|
2053686642563472.0
|
data_[Ta3N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.2631]
_cell_length_b [5.2631]
_cell_length_c [2.9313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [TaN]
_chemical_formula_sum '[Ta3 N3]'
_cell_volume [70.3201]
_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
[
Ta Ta0 2 0.3333 0.6667 0.5000 1
Ta Ta1 1 0.0000 0.0000 0.0000 1
N N2 3 0.0000 0.5000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TaN
|
14.9443
|
15.1903
|
15.2939
|
15.3125
|
mp-1497
|
1
|
625787813435983.4
|
1717871335480760.2
|
2303637706695985.0
|
2471826762702903.5
|
data_[Ta3N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.2631]
_cell_length_b [5.2631]
_cell_length_c [2.9313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [TaN]
_chemical_formula_sum '[Ta3 N3]'
_cell_volume [70.3201]
_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
[
Ta Ta0 2 0.3333 0.6667 0.5000 1
Ta Ta1 1 0.0000 0.0000 0.0000 1
N N2 3 0.0000 0.5000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TaN
|
14.7964
|
15.235
|
15.3624
|
15.393
|
mp-1498
|
0
|
15469108216802.713
|
29898736729233.88
|
63742253955044.69
|
108654444679588.31
|
data_[Al84Pd32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [13.0795]
_cell_length_b [13.0795]
_cell_length_c [10.7758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Al21Pd8]
_chemical_formula_sum '[Al84 Pd32]'
_cell_volume [1843.4552]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 16 0.0091 0.2178 0.9798 1
Al Al1 16 0.0537 0.9106 0.3997 1
Al Al2 16 0.0723 0.4065 0.4768 1
Al Al3 16 0.0867 0.2479 0.6985 1
Al Al4 16 0.2104 0.2826 0.2748 1
Al Al5 4 0.0000 0.0000 0.0000 1
Pd Pd6 16 0.0930 0.3695 0.0947 1
Pd Pd7 16 0.0999 0.2140 0.4570 1
]
|
0.0
|
Ricci_MP
|
Al21Pd8
|
13.1895
|
13.4757
|
13.8044
|
14.036
|
mp-1498
|
1
|
18789134999227.387
|
26267742545500.266
|
53712008774121.53
|
94943857426763.92
|
data_[Al84Pd32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [13.0795]
_cell_length_b [13.0795]
_cell_length_c [10.7758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [Al21Pd8]
_chemical_formula_sum '[Al84 Pd32]'
_cell_volume [1843.4552]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 16 0.0091 0.2178 0.9798 1
Al Al1 16 0.0537 0.9106 0.3997 1
Al Al2 16 0.0723 0.4065 0.4768 1
Al Al3 16 0.0867 0.2479 0.6985 1
Al Al4 16 0.2104 0.2826 0.2748 1
Al Al5 4 0.0000 0.0000 0.0000 1
Pd Pd6 16 0.0930 0.3695 0.0947 1
Pd Pd7 16 0.0999 0.2140 0.4570 1
]
|
0.0
|
Ricci_MP
|
Al21Pd8
|
13.2739
|
13.4194
|
13.7301
|
13.9775
|
mp-1500
|
0
|
2007994940832254.8
|
3552962039891370.5
|
4560519317807513.0
|
5182083614136074.0
|
data_[Ba4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4572]
_cell_length_b [6.4572]
_cell_length_c [6.4572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BaS]
_chemical_formula_sum '[Ba4 S4]'
_cell_volume [269.2385]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
S S1 4 0.0000 0.0000 0.5000 1
]
|
2.1640941470019404
|
Ricci_MP
|
BaS
|
15.3028
|
15.5506
|
15.659
|
15.7145
|
mp-1500
|
1
|
1085582050293114.4
|
2130499271973320.0
|
3080725021228837.0
|
4315558082080130.5
|
data_[Ba4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4572]
_cell_length_b [6.4572]
_cell_length_c [6.4572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BaS]
_chemical_formula_sum '[Ba4 S4]'
_cell_volume [269.2385]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
S S1 4 0.0000 0.0000 0.5000 1
]
|
2.1640941470019404
|
Ricci_MP
|
BaS
|
15.0357
|
15.3285
|
15.4887
|
15.635
|
mp-1501
|
0
|
426218913030645.5
|
1093667502313222.4
|
1901817753416943.2
|
3231407875126888.0
|
data_[Al6Pt10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.4679]
_cell_length_b [10.8930]
_cell_length_c [4.0053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Al3Pt5]
_chemical_formula_sum '[Al6 Pt10]'
_cell_volume [238.5634]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1814 0.6399 0.5000 1
Al Al1 2 0.0000 0.0000 0.0000 1
Pt Pt2 4 0.0714 0.2309 0.0000 1
Pt Pt3 4 0.2071 0.8928 0.5000 1
Pt Pt4 2 0.0000 0.5000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Al3Pt5
|
14.6296
|
15.0389
|
15.2792
|
15.5094
|
mp-1501
|
1
|
383237491147918.06
|
1030918232355120.6
|
1842129503313488.0
|
3197583935371125.0
|
data_[Al6Pt10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.4679]
_cell_length_b [10.8930]
_cell_length_c [4.0053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Al3Pt5]
_chemical_formula_sum '[Al6 Pt10]'
_cell_volume [238.5634]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1814 0.6399 0.5000 1
Al Al1 2 0.0000 0.0000 0.0000 1
Pt Pt2 4 0.0714 0.2309 0.0000 1
Pt Pt3 4 0.2071 0.8928 0.5000 1
Pt Pt4 2 0.0000 0.5000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Al3Pt5
|
14.5835
|
15.0132
|
15.2653
|
15.5048
|
mp-1502
|
0
|
10799358161104.682
|
4173759739091.935
|
4278597216388.686
|
7482654753979.012
|
data_[Al8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9488]
_cell_length_b [5.9488]
_cell_length_c [5.9488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Al2Pt]
_chemical_formula_sum '[Al8 Pt4]'
_cell_volume [210.5126]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.2500 0.2500 0.2500 1
Pt Pt1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Al2Pt
|
13.0334
|
12.6205
|
12.6313
|
12.8741
|
mp-1502
|
1
|
12454281151931.71
|
4003411445284.5103
|
3459227796527.0977
|
5795387776494.835
|
data_[Al8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9488]
_cell_length_b [5.9488]
_cell_length_c [5.9488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Al2Pt]
_chemical_formula_sum '[Al8 Pt4]'
_cell_volume [210.5126]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.2500 0.2500 0.2500 1
Pt Pt1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Al2Pt
|
13.0953
|
12.6024
|
12.539
|
12.7631
|
mp-1507
|
0
|
138048117818323.95
|
91061072617016.31
|
122052295810558.16
|
212755478666890.62
|
data_[Hg4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.9850]
_cell_length_b [6.9339]
_cell_length_c [5.7982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HgTe]
_chemical_formula_sum '[Hg4 Te4]'
_cell_volume [240.6200]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0000 0.3431 0.7500 1
Te Te1 4 0.0000 0.2152 0.2500 1
]
|
0.0
|
Ricci_MP
|
HgTe
|
14.14
|
13.9593
|
14.0865
|
14.3279
|
mp-1507
|
1
|
136092831284571.4
|
102690349499375.5
|
134898390052019.8
|
227319238455537.72
|
data_[Hg4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.9850]
_cell_length_b [6.9339]
_cell_length_c [5.7982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HgTe]
_chemical_formula_sum '[Hg4 Te4]'
_cell_volume [240.6200]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0000 0.3431 0.7500 1
Te Te1 4 0.0000 0.2152 0.2500 1
]
|
0.0
|
Ricci_MP
|
HgTe
|
14.1338
|
14.0115
|
14.13
|
14.3566
|
mp-1508
|
0
|
1633557414740640.2
|
2383355670491505.0
|
2867765758956063.0
|
3241022193125114.5
|
data_[La8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1716]
_cell_length_b [16.4078]
_cell_length_c [4.1586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaS2]
_chemical_formula_sum '[La8 S16]'
_cell_volume [557.5831]
_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
[
La La0 8 0.1297 0.1115 0.2168 1
S S1 8 0.1258 0.5674 0.2381 1
S S2 4 0.0999 0.2500 0.6599 1
S S3 4 0.1070 0.7500 0.6442 1
]
|
0.63420211793309
|
Ricci_MP
|
LaS2
|
15.2131
|
15.3772
|
15.4575
|
15.5107
|
mp-1508
|
1
|
196016386027080.75
|
533147475722503.25
|
944885114931443.2
|
1561864049022076.8
|
data_[La8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1716]
_cell_length_b [16.4078]
_cell_length_c [4.1586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaS2]
_chemical_formula_sum '[La8 S16]'
_cell_volume [557.5831]
_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
[
La La0 8 0.1297 0.1115 0.2168 1
S S1 8 0.1258 0.5674 0.2381 1
S S2 4 0.0999 0.2500 0.6599 1
S S3 4 0.1070 0.7500 0.6442 1
]
|
0.63420211793309
|
Ricci_MP
|
LaS2
|
14.2923
|
14.7268
|
14.9754
|
15.1936
|
mp-1509
|
0
|
762781130806128.4
|
1292561134033385.0
|
1578288231083840.2
|
1729832057560539.0
|
data_[Sn8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2718]
_cell_length_b [3.8015]
_cell_length_c [14.4305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sn2S3]
_chemical_formula_sum '[Sn8 S12]'
_cell_volume [508.6328]
_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 0.0315 0.2500 0.3371 1
Sn Sn1 4 0.1597 0.2500 0.9501 1
S S2 4 0.0179 0.2500 0.1051 1
S S3 4 0.1685 0.2500 0.5050 1
S S4 4 0.2197 0.7500 0.2924 1
]
|
0.77629996445001
|
Ricci_MP
|
Sn2S3
|
14.8824
|
15.1115
|
15.1982
|
15.238
|
mp-1509
|
1
|
1846611892029879.2
|
2612981925085002.5
|
2954441481936864.5
|
3031460720846450.5
|
data_[Sn8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2718]
_cell_length_b [3.8015]
_cell_length_c [14.4305]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sn2S3]
_chemical_formula_sum '[Sn8 S12]'
_cell_volume [508.6328]
_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 0.0315 0.2500 0.3371 1
Sn Sn1 4 0.1597 0.2500 0.9501 1
S S2 4 0.0179 0.2500 0.1051 1
S S3 4 0.1685 0.2500 0.5050 1
S S4 4 0.2197 0.7500 0.2924 1
]
|
0.77629996445001
|
Ricci_MP
|
Sn2S3
|
15.2664
|
15.4171
|
15.4705
|
15.4817
|
mp-1510
|
0
|
9331030771927.955
|
12430911257534.13
|
16473485902576.4
|
36256265010425.94
|
data_[Nd6Fe51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5829]
_cell_length_b [8.5829]
_cell_length_c [12.4704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd2Fe17]
_chemical_formula_sum '[Nd6 Fe51]'
_cell_volume [795.5793]
_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
[
Nd Nd0 6 0.0000 0.0000 0.3419 1
Fe Fe1 18 0.0000 0.2894 0.0000 1
Fe Fe2 18 0.0032 0.5016 0.8429 1
Fe Fe3 9 0.0000 0.5000 0.5000 1
Fe Fe4 6 0.0000 0.0000 0.0970 1
]
|
0.0
|
Ricci_MP
|
Nd2Fe17
|
12.9699
|
13.0945
|
13.2168
|
13.5594
|
mp-1510
|
1
|
8670041316953.687
|
11931983319804.33
|
16024566201733.64
|
35785998197389.48
|
data_[Nd6Fe51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5829]
_cell_length_b [8.5829]
_cell_length_c [12.4704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd2Fe17]
_chemical_formula_sum '[Nd6 Fe51]'
_cell_volume [795.5793]
_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
[
Nd Nd0 6 0.0000 0.0000 0.3419 1
Fe Fe1 18 0.0000 0.2894 0.0000 1
Fe Fe2 18 0.0032 0.5016 0.8429 1
Fe Fe3 9 0.0000 0.5000 0.5000 1
Fe Fe4 6 0.0000 0.0000 0.0970 1
]
|
0.0
|
Ricci_MP
|
Nd2Fe17
|
12.938
|
13.0767
|
13.2048
|
13.5537
|
mp-1514
|
0
|
259190434461885.0
|
333152517670991.5
|
470218073956652.25
|
983923222421670.0
|
data_[U1B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.0825]
_cell_length_b [3.0825]
_cell_length_c [4.0186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [UB2]
_chemical_formula_sum '[U1 B2]'
_cell_volume [33.0676]
_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
[
U U0 1 0.0000 0.0000 0.0000 1
B B1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
UB2
|
14.4136
|
14.5226
|
14.6723
|
14.993
|
mp-1514
|
1
|
256170428281928.25
|
321810053264722.75
|
456136900383817.6
|
969649104792608.0
|
data_[U1B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.0825]
_cell_length_b [3.0825]
_cell_length_c [4.0186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [UB2]
_chemical_formula_sum '[U1 B2]'
_cell_volume [33.0676]
_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
[
U U0 1 0.0000 0.0000 0.0000 1
B B1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
UB2
|
14.4085
|
14.5076
|
14.6591
|
14.9866
|
mp-1515
|
0
|
844388984996585.4
|
2201550997801939.2
|
3648640137823879.0
|
5089159093532860.0
|
data_[Zr4Si8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7207]
_cell_length_b [14.7530]
_cell_length_c [3.6801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrSi2]
_chemical_formula_sum '[Zr4 Si8]'
_cell_volume [202.0053]
_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 0.1049 0.2500 1
Si Si1 4 0.0000 0.2503 0.7500 1
Si Si2 4 0.0000 0.4465 0.2500 1
]
|
0.0
|
Ricci_MP
|
ZrSi2
|
14.9265
|
15.3427
|
15.5621
|
15.7066
|
mp-1515
|
1
|
848377862021922.4
|
2229178045166835.2
|
3684988644632260.0
|
5176029814700970.0
|
data_[Zr4Si8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7207]
_cell_length_b [14.7530]
_cell_length_c [3.6801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrSi2]
_chemical_formula_sum '[Zr4 Si8]'
_cell_volume [202.0053]
_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 0.1049 0.2500 1
Si Si1 4 0.0000 0.2503 0.7500 1
Si Si2 4 0.0000 0.4465 0.2500 1
]
|
0.0
|
Ricci_MP
|
ZrSi2
|
14.9286
|
15.3481
|
15.5664
|
15.714
|
mp-1521
|
0
|
88681038649893.52
|
7870255938023.586
|
67417801034686.24
|
636413738898053.4
|
data_[Sb28Mo12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [9.6647]
_cell_length_b [9.6647]
_cell_length_c [9.6647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Sb7Mo3]
_chemical_formula_sum '[Sb28 Mo12]'
_cell_volume [902.7361]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 16 0.1608 0.8392 0.8392 1
Sb Sb1 12 0.0000 0.2500 0.5000 1
Mo Mo2 12 0.0000 0.0000 0.3422 1
]
|
0.0
|
Ricci_MP
|
Sb7Mo3
|
13.9478
|
12.896
|
13.8288
|
14.8037
|
mp-1521
|
1
|
71897720412553.3
|
2940797675181.719
|
87992144367965.08
|
697005432959988.8
|
data_[Sb28Mo12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [9.6647]
_cell_length_b [9.6647]
_cell_length_c [9.6647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Sb7Mo3]
_chemical_formula_sum '[Sb28 Mo12]'
_cell_volume [902.7361]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 16 0.1608 0.8392 0.8392 1
Sb Sb1 12 0.0000 0.2500 0.5000 1
Mo Mo2 12 0.0000 0.0000 0.3422 1
]
|
0.0
|
Ricci_MP
|
Sb7Mo3
|
13.8567
|
12.4685
|
13.9444
|
14.8432
|
mp-1522
|
0
|
1983089070961400.0
|
2370153246456318.5
|
2459175190132597.0
|
2141474088283036.0
|
data_[Fe2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.4383]
_cell_length_b [5.4110]
_cell_length_c [3.3903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [FeS2]
_chemical_formula_sum '[Fe2 S4]'
_cell_volume [81.4211]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
S S1 4 0.2060 0.3753 0.0000 1
]
|
0.8791045726730901
|
Ricci_MP
|
FeS2
|
15.2973
|
15.3748
|
15.3908
|
15.3307
|
mp-1522
|
1
|
1218057844795009.2
|
2183926438950780.8
|
2984393218563477.0
|
3509009434403830.0
|
data_[Fe2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.4383]
_cell_length_b [5.4110]
_cell_length_c [3.3903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [FeS2]
_chemical_formula_sum '[Fe2 S4]'
_cell_volume [81.4211]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
S S1 4 0.2060 0.3753 0.0000 1
]
|
0.8791045726730901
|
Ricci_MP
|
FeS2
|
15.0857
|
15.3392
|
15.4749
|
15.5452
|
mp-1523
|
0
|
319495043125524.8
|
612097633458080.2
|
833936674016158.0
|
1004977890061676.4
|
data_[Zr4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5152]
_cell_length_b [3.5266]
_cell_length_c [8.8221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrP2]
_chemical_formula_sum '[Zr4 P8]'
_cell_volume [202.6988]
_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 0.2204 0.7500 0.6631 1
P P1 4 0.0965 0.7500 0.3565 1
P P2 4 0.1103 0.7500 0.9608 1
]
|
0.0
|
Ricci_MP
|
ZrP2
|
14.5045
|
14.7868
|
14.9211
|
15.0022
|
mp-1523
|
1
|
269088126717863.9
|
522960650893202.0
|
733364484368316.6
|
973148242348786.8
|
data_[Zr4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5152]
_cell_length_b [3.5266]
_cell_length_c [8.8221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrP2]
_chemical_formula_sum '[Zr4 P8]'
_cell_volume [202.6988]
_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 0.2204 0.7500 0.6631 1
P P1 4 0.0965 0.7500 0.3565 1
P P2 4 0.1103 0.7500 0.9608 1
]
|
0.0
|
Ricci_MP
|
ZrP2
|
14.4299
|
14.7185
|
14.8653
|
14.9882
|
mp-1525
|
0
|
1899657467691763.2
|
4072264998664041.5
|
5832315807559263.0
|
6834357440608667.0
|
data_[Ce4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3400]
_cell_length_b [6.3400]
_cell_length_c [6.3400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CeTe]
_chemical_formula_sum '[Ce4 Te4]'
_cell_volume [254.8408]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CeTe
|
15.2787
|
15.6098
|
15.7658
|
15.8347
|
mp-1525
|
1
|
1866888968326695.2
|
4046336355443346.5
|
5824900716970670.0
|
6856565499244507.0
|
data_[Ce4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.3400]
_cell_length_b [6.3400]
_cell_length_c [6.3400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CeTe]
_chemical_formula_sum '[Ce4 Te4]'
_cell_volume [254.8408]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CeTe
|
15.2711
|
15.6071
|
15.7653
|
15.8361
|
mp-1526
|
0
|
261063906148580.1
|
679256184222452.1
|
1221094701985184.0
|
2231416958811008.8
|
data_[Ti1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0451]
_cell_length_b [3.0451]
_cell_length_c [4.1023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TiHg]
_chemical_formula_sum '[Ti1 Hg1]'
_cell_volume [38.0388]
_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
[
Ti Ti0 1 0.5000 0.5000 0.5000 1
Hg Hg1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TiHg
|
14.4167
|
14.832
|
15.0867
|
15.3486
|
mp-1526
|
1
|
249185402247761.6
|
664082181945555.1
|
1206576244927497.2
|
2217905930607739.2
|
data_[Ti1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0451]
_cell_length_b [3.0451]
_cell_length_c [4.1023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [TiHg]
_chemical_formula_sum '[Ti1 Hg1]'
_cell_volume [38.0388]
_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
[
Ti Ti0 1 0.5000 0.5000 0.5000 1
Hg Hg1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TiHg
|
14.3965
|
14.8222
|
15.0816
|
15.3459
|
mp-1527
|
0
|
253193587472972.88
|
256712442007630.72
|
157010044913736.12
|
31349613664969.355
|
data_[Tb4Cu8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.3186]
_cell_length_b [6.9219]
_cell_length_c [7.3115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [TbCu2]
_chemical_formula_sum '[Tb4 Cu8]'
_cell_volume [218.5629]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.2500 0.5384 1
Cu Cu1 8 0.0000 0.0504 0.1652 1
]
|
0.0
|
Ricci_MP
|
TbCu2
|
14.4035
|
14.4094
|
14.1959
|
13.4962
|
mp-1527
|
1
|
225649324098484.4
|
250088645639587.3
|
159098193241862.9
|
34847505863962.56
|
data_[Tb4Cu8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.3186]
_cell_length_b [6.9219]
_cell_length_c [7.3115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [TbCu2]
_chemical_formula_sum '[Tb4 Cu8]'
_cell_volume [218.5629]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.2500 0.5384 1
Cu Cu1 8 0.0000 0.0504 0.1652 1
]
|
0.0
|
Ricci_MP
|
TbCu2
|
14.3534
|
14.3981
|
14.2017
|
13.5422
|
mp-1529
|
0
|
22654973884764.426
|
129953655306945.44
|
535717459120492.06
|
797006376872292.1
|
data_[Lu1Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.3557]
_cell_length_b [3.3557]
_cell_length_c [3.3557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LuIr]
_chemical_formula_sum '[Lu1 Ir1]'
_cell_volume [37.7873]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 1 0.5000 0.5000 0.5000 1
Ir Ir1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
LuIr
|
13.3552
|
14.1138
|
14.7289
|
14.9015
|
mp-1529
|
1
|
52378008142090.75
|
725057996500277.0
|
1467288645363525.0
|
1757564104291372.8
|
data_[Lu1Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.3557]
_cell_length_b [3.3557]
_cell_length_c [3.3557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LuIr]
_chemical_formula_sum '[Lu1 Ir1]'
_cell_volume [37.7873]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 1 0.5000 0.5000 0.5000 1
Ir Ir1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
LuIr
|
13.7191
|
14.8604
|
15.1665
|
15.2449
|
mp-1532
|
0
|
1278526632776165.2
|
2572577733787308.0
|
3171833279749838.5
|
2986141415843191.5
|
data_[Np8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.9201]
_cell_length_b [6.9201]
_cell_length_c [6.9201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NpNi2]
_chemical_formula_sum '[Np8 Ni16]'
_cell_volume [331.3934]
_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
[
Np Np0 8 0.0000 0.0000 0.5000 1
Ni Ni1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
NpNi2
|
15.1067
|
15.4104
|
15.5013
|
15.4751
|
mp-1532
|
1
|
1258439117380707.0
|
2543524584628735.0
|
3148368863947547.5
|
2976832599894045.0
|
data_[Np8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.9201]
_cell_length_b [6.9201]
_cell_length_c [6.9201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NpNi2]
_chemical_formula_sum '[Np8 Ni16]'
_cell_volume [331.3934]
_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
[
Np Np0 8 0.0000 0.0000 0.5000 1
Ni Ni1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
NpNi2
|
15.0998
|
15.4054
|
15.4981
|
15.4738
|
mp-1533
|
0
|
1041399208260.1052
|
2879930750339.598
|
252817000297.44336
|
10609849154981.264
|
data_[Nd3Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.0011]
_cell_length_b [5.0011]
_cell_length_c [5.0011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Nd3Tl]
_chemical_formula_sum '[Nd3 Tl1]'
_cell_volume [125.0824]
_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
[
Nd Nd0 3 0.0000 0.5000 0.5000 1
Tl Tl1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nd3Tl
|
12.0176
|
12.4594
|
11.4028
|
13.0257
|
mp-1533
|
1
|
1819051069857.251
|
6221345101198.862
|
2171837453325.9348
|
5433463779405.542
|
data_[Nd3Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.0011]
_cell_length_b [5.0011]
_cell_length_c [5.0011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Nd3Tl]
_chemical_formula_sum '[Nd3 Tl1]'
_cell_volume [125.0824]
_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
[
Nd Nd0 3 0.0000 0.5000 0.5000 1
Tl Tl1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nd3Tl
|
12.2598
|
12.7939
|
12.3368
|
12.7351
|
mp-1536
|
0
|
864544222328048.0
|
1149880399535728.5
|
1258743645430294.5
|
1182283621015320.8
|
data_[K8Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3061]
_cell_length_b [7.0845]
_cell_length_c [13.5966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0447]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KSb]
_chemical_formula_sum '[K8 Sb8]'
_cell_volume [637.5998]
_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 0.2186 0.1017 0.8302 1
K K1 4 0.2435 0.6661 0.0344 1
Sb Sb2 4 0.3210 0.1656 0.1236 1
Sb Sb3 4 0.3225 0.6013 0.7868 1
]
|
0.66080124565624
|
Ricci_MP
|
KSb
|
14.9368
|
15.0607
|
15.0999
|
15.0727
|
mp-1536
|
1
|
490300478427268.2
|
960434561906265.6
|
1337731707597535.2
|
1694547374875738.2
|
data_[K8Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3061]
_cell_length_b [7.0845]
_cell_length_c [13.5966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0447]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KSb]
_chemical_formula_sum '[K8 Sb8]'
_cell_volume [637.5998]
_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 0.2186 0.1017 0.8302 1
K K1 4 0.2435 0.6661 0.0344 1
Sb Sb2 4 0.3210 0.1656 0.1236 1
Sb Sb3 4 0.3225 0.6013 0.7868 1
]
|
0.66080124565624
|
Ricci_MP
|
KSb
|
14.6905
|
14.9825
|
15.1264
|
15.2291
|
mp-1539
|
0
|
774631977231473.0
|
747028311438524.6
|
452169695685203.5
|
227583874491332.38
|
data_[Zr1Te1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.7994]
_cell_length_b [3.7994]
_cell_length_c [3.8986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [ZrTe]
_chemical_formula_sum '[Zr1 Te1]'
_cell_volume [48.7385]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
Te Te1 1 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
ZrTe
|
14.8891
|
14.8733
|
14.6553
|
14.3571
|
mp-1539
|
1
|
214251621405971.75
|
71979084380597.05
|
3062556742734.8374
|
184213161356427.97
|
data_[Zr1Te1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.7994]
_cell_length_b [3.7994]
_cell_length_c [3.8986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [ZrTe]
_chemical_formula_sum '[Zr1 Te1]'
_cell_volume [48.7385]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
Te Te1 1 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
ZrTe
|
14.3309
|
13.8572
|
12.4861
|
14.2653
|
mp-1540
|
0
|
124767285203652.7
|
1792959670685.9836
|
1468576572329.8196
|
4032084047.6850185
|
data_[Ho1Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7886]
_cell_length_b [3.7886]
_cell_length_c [3.7886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HoTl]
_chemical_formula_sum '[Ho1 Tl1]'
_cell_volume [54.3802]
_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
[
Ho Ho0 1 0.0000 0.0000 0.0000 1
Tl Tl1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
HoTl
|
14.0961
|
12.2536
|
12.1669
|
9.6055
|
mp-1540
|
1
|
133916236434256.77
|
3364924358197.319
|
194965462353.67908
|
1279078509954.208
|
data_[Ho1Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7886]
_cell_length_b [3.7886]
_cell_length_c [3.7886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HoTl]
_chemical_formula_sum '[Ho1 Tl1]'
_cell_volume [54.3802]
_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
[
Ho Ho0 1 0.0000 0.0000 0.0000 1
Tl Tl1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
HoTl
|
14.1268
|
12.527
|
11.29
|
12.1069
|
mp-1542
|
0
|
65285157604763.664
|
138581871894617.7
|
268095593870197.2
|
534339668623012.2
|
data_[Y1B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.3014]
_cell_length_b [3.3014]
_cell_length_c [3.8540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [YB2]
_chemical_formula_sum '[Y1 B2]'
_cell_volume [36.3776]
_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
[
Y Y0 1 0.0000 0.0000 0.0000 1
B B1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
YB2
|
13.8148
|
14.1417
|
14.4283
|
14.7278
|
mp-1542
|
1
|
45055868439284.95
|
132757903734650.88
|
260739222686720.1
|
517851068429256.2
|
data_[Y1B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.3014]
_cell_length_b [3.3014]
_cell_length_c [3.8540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [YB2]
_chemical_formula_sum '[Y1 B2]'
_cell_volume [36.3776]
_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
[
Y Y0 1 0.0000 0.0000 0.0000 1
B B1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
YB2
|
13.6538
|
14.1231
|
14.4162
|
14.7142
|
mp-1543
|
0
|
251492049867468.5
|
626134811585059.6
|
1135441348282086.5
|
2033518708175295.2
|
data_[Ge4Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.8427]
_cell_length_b [6.2833]
_cell_length_c [2.9834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Ge2Pt]
_chemical_formula_sum '[Ge4 Pt2]'
_cell_volume [109.5250]
_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 4 0.1680 0.6275 0.0000 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ge2Pt
|
14.4005
|
14.7967
|
15.0552
|
15.3082
|
mp-1543
|
1
|
170765285909110.84
|
574466895056267.6
|
1093535096386231.0
|
1995947276213862.8
|
data_[Ge4Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.8427]
_cell_length_b [6.2833]
_cell_length_c [2.9834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Ge2Pt]
_chemical_formula_sum '[Ge4 Pt2]'
_cell_volume [109.5250]
_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 4 0.1680 0.6275 0.0000 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ge2Pt
|
14.2324
|
14.7593
|
15.0388
|
15.3001
|
mp-1545
|
0
|
1274759977554334.8
|
3003260741676078.0
|
4511618388565805.0
|
5389768593806270.0
|
data_[Nb6Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.1861]
_cell_length_b [5.1861]
_cell_length_c [5.1861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Nb3Rh]
_chemical_formula_sum '[Nb6 Rh2]'
_cell_volume [139.4812]
_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
[
Nb Nb0 6 0.0000 0.5000 0.2500 1
Rh Rh1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nb3Rh
|
15.1054
|
15.4776
|
15.6543
|
15.7316
|
mp-1545
|
1
|
1306679270255051.0
|
3063489296888570.0
|
4571104506706119.0
|
5418154147502934.0
|
data_[Nb6Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.1861]
_cell_length_b [5.1861]
_cell_length_c [5.1861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Nb3Rh]
_chemical_formula_sum '[Nb6 Rh2]'
_cell_volume [139.4812]
_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
[
Nb Nb0 6 0.0000 0.5000 0.2500 1
Rh Rh1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nb3Rh
|
15.1162
|
15.4862
|
15.66
|
15.7339
|
mp-1547
|
0
|
253372070145717.3
|
431527585170392.8
|
608482970846500.6
|
827936763682108.4
|
data_[Ni9S9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [9.5644]
_cell_length_b [9.5644]
_cell_length_c [3.1260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NiS]
_chemical_formula_sum '[Ni9 S9]'
_cell_volume [247.6420]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 9 0.1759 0.0880 0.4844 1
S S1 9 0.1087 0.5543 0.6740 1
]
|
0.0
|
Ricci_MP
|
NiS
|
14.4038
|
14.635
|
14.7842
|
14.918
|
mp-1547
|
1
|
266562030489043.12
|
440564903486189.7
|
615639342992861.9
|
834847103276902.4
|
data_[Ni9S9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [9.5644]
_cell_length_b [9.5644]
_cell_length_c [3.1260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [NiS]
_chemical_formula_sum '[Ni9 S9]'
_cell_volume [247.6420]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 9 0.1759 0.0880 0.4844 1
S S1 9 0.1087 0.5543 0.6740 1
]
|
0.0
|
Ricci_MP
|
NiS
|
14.4258
|
14.644
|
14.7893
|
14.9216
|
mp-1550
|
0
|
2364662399967726.5
|
3557321569589673.0
|
4518334868264559.0
|
5676631389376175.0
|
data_[Al4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.5071]
_cell_length_b [5.5071]
_cell_length_c [5.5071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [AlP]
_chemical_formula_sum '[Al4 P4]'
_cell_volume [167.0212]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.0000 1
P P1 4 0.2500 0.2500 0.7500 1
]
|
1.63020679566874
|
Ricci_MP
|
AlP
|
15.3738
|
15.5511
|
15.655
|
15.7541
|
mp-1550
|
1
|
801038440923012.0
|
1751543145940430.0
|
2703412541445887.0
|
4025047226725735.0
|
data_[Al4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.5071]
_cell_length_b [5.5071]
_cell_length_c [5.5071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [AlP]
_chemical_formula_sum '[Al4 P4]'
_cell_volume [167.0212]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.0000 1
P P1 4 0.2500 0.2500 0.7500 1
]
|
1.63020679566874
|
Ricci_MP
|
AlP
|
14.9037
|
15.2434
|
15.4319
|
15.6048
|
mp-1552
|
0
|
166449777038189.84
|
369573842228236.3
|
593002579834494.6
|
844615094846956.4
|
data_[Mo8C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.7541]
_cell_length_b [6.0765]
_cell_length_c [5.2415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Mo2C]
_chemical_formula_sum '[Mo8 C4]'
_cell_volume [151.4172]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 8 0.2465 0.1226 0.0795 1
C C1 4 0.0000 0.3770 0.2500 1
]
|
0.0
|
Ricci_MP
|
Mo2C
|
14.2213
|
14.5677
|
14.7731
|
14.9267
|
mp-1552
|
1
|
154040594090635.72
|
344168108101754.2
|
560165990044326.9
|
813780878837853.0
|
data_[Mo8C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [4.7541]
_cell_length_b [6.0765]
_cell_length_c [5.2415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Mo2C]
_chemical_formula_sum '[Mo8 C4]'
_cell_volume [151.4172]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 8 0.2465 0.1226 0.0795 1
C C1 4 0.0000 0.3770 0.2500 1
]
|
0.0
|
Ricci_MP
|
Mo2C
|
14.1876
|
14.5368
|
14.7483
|
14.9105
|
mp-1554
|
0
|
995061811494878.6
|
1075668661889821.0
|
599815077479910.9
|
4276373492847210.5
|
data_[K6Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.6785]
_cell_length_b [9.6785]
_cell_length_c [6.5046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [KTe]
_chemical_formula_sum '[K6 Te6]'
_cell_volume [527.6804]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.3217 0.5000 1
K K1 3 0.0000 0.6553 0.0000 1
Te Te2 4 0.3333 0.6667 0.2815 1
Te Te3 2 0.0000 0.0000 0.2175 1
]
|
0.26860357008206
|
Ricci_MP
|
KTe
|
14.9979
|
15.0317
|
14.778
|
15.6311
|
mp-1554
|
1
|
3837713575294206.5
|
6601855340602905.0
|
8066215207665597.0
|
9667773205695682.0
|
data_[K6Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [9.6785]
_cell_length_b [9.6785]
_cell_length_c [6.5046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [KTe]
_chemical_formula_sum '[K6 Te6]'
_cell_volume [527.6804]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.3217 0.5000 1
K K1 3 0.0000 0.6553 0.0000 1
Te Te2 4 0.3333 0.6667 0.2815 1
Te Te3 2 0.0000 0.0000 0.2175 1
]
|
0.26860357008206
|
Ricci_MP
|
KTe
|
15.5841
|
15.8197
|
15.9067
|
15.9853
|
mp-1555
|
0
|
280762134363287.1
|
405380749606967.1
|
399838648493972.06
|
185707501008395.47
|
data_[V6Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.9350]
_cell_length_b [4.9350]
_cell_length_c [4.9350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [V3Sb]
_chemical_formula_sum '[V6 Sb2]'
_cell_volume [120.1881]
_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 6 0.0000 0.5000 0.2500 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
V3Sb
|
14.4483
|
14.6079
|
14.6019
|
14.2688
|
mp-1555
|
1
|
215059530362962.84
|
302368513054195.75
|
290421938588114.6
|
118721662037704.92
|
data_[V6Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.9350]
_cell_length_b [4.9350]
_cell_length_c [4.9350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [V3Sb]
_chemical_formula_sum '[V6 Sb2]'
_cell_volume [120.1881]
_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 6 0.0000 0.5000 0.2500 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
V3Sb
|
14.3326
|
14.4805
|
14.463
|
14.0745
|
mp-1557
|
0
|
34929132107290.176
|
306475724110017.1
|
423653698372810.9
|
400600576881499.3
|
data_[Mg18Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [8.1239]
_cell_length_b [8.1239]
_cell_length_c [8.5898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Mg3Au]
_chemical_formula_sum '[Mg18 Au6]'
_cell_volume [490.9522]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 12 0.0539 0.3663 0.4217 1
Mg Mg1 4 0.3333 0.6667 0.1843 1
Mg Mg2 2 0.0000 0.0000 0.2500 1
Au Au3 6 0.0000 0.3398 0.7500 1
]
|
0.0
|
Ricci_MP
|
Mg3Au
|
13.5432
|
14.4864
|
14.627
|
14.6027
|
mp-1557
|
1
|
19671816636466.52
|
260032587548153.28
|
366975697445816.8
|
346865938469618.8
|
data_[Mg18Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [8.1239]
_cell_length_b [8.1239]
_cell_length_c [8.5898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [Mg3Au]
_chemical_formula_sum '[Mg18 Au6]'
_cell_volume [490.9522]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 12 0.0539 0.3663 0.4217 1
Mg Mg1 4 0.3333 0.6667 0.1843 1
Mg Mg2 2 0.0000 0.0000 0.2500 1
Au Au3 6 0.0000 0.3398 0.7500 1
]
|
0.0
|
Ricci_MP
|
Mg3Au
|
13.2938
|
14.415
|
14.5646
|
14.5402
|
mp-1558
|
0
|
610667785731465.6
|
1186560312504809.0
|
1461147116826521.5
|
1349198694049175.8
|
data_[Sr8Pd16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.9443]
_cell_length_b [7.9443]
_cell_length_c [7.9443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SrPd2]
_chemical_formula_sum '[Sr8 Pd16]'
_cell_volume [501.3803]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0000 0.0000 0.5000 1
Pd Pd1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
SrPd2
|
14.7858
|
15.0743
|
15.1647
|
15.1301
|
mp-1558
|
1
|
741170810165926.1
|
1358653929368285.0
|
1643527471302735.0
|
1510434288322631.2
|
data_[Sr8Pd16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.9443]
_cell_length_b [7.9443]
_cell_length_c [7.9443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SrPd2]
_chemical_formula_sum '[Sr8 Pd16]'
_cell_volume [501.3803]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0000 0.0000 0.5000 1
Pd Pd1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
SrPd2
|
14.8699
|
15.1331
|
15.2158
|
15.1791
|
mp-1559
|
0
|
887452878552575.5
|
914160880685724.0
|
909558815159083.4
|
879470148701860.0
|
data_[Mg48N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.0245]
_cell_length_b [10.0245]
_cell_length_c [10.0245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Mg3N2]
_chemical_formula_sum '[Mg48 N32]'
_cell_volume [1007.3632]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 48 0.0974 0.1392 0.6323 1
N N1 24 0.0000 0.2500 0.2810 1
N N2 8 0.0000 0.0000 0.0000 1
]
|
1.5099052676236802
|
Ricci_MP
|
Mg3N2
|
14.9481
|
14.961
|
14.9588
|
14.9442
|
mp-1559
|
1
|
97960388311983.58
|
256182037325202.84
|
486203268424587.5
|
921490747446190.0
|
data_[Mg48N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.0245]
_cell_length_b [10.0245]
_cell_length_c [10.0245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Mg3N2]
_chemical_formula_sum '[Mg48 N32]'
_cell_volume [1007.3632]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 48 0.0974 0.1392 0.6323 1
N N1 24 0.0000 0.2500 0.2810 1
N N2 8 0.0000 0.0000 0.0000 1
]
|
1.5099052676236802
|
Ricci_MP
|
Mg3N2
|
13.9911
|
14.4085
|
14.6868
|
14.9645
|
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