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-1826
|
0
|
234646348958408.53
|
246279426617592.84
|
221236450560716.4
|
184194663046744.25
|
data_[Ta24S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Aem2]
_cell_length_a [7.5316]
_cell_length_b [17.4004]
_cell_length_c [5.6521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [Ta3S2]
_chemical_formula_sum '[Ta24 S16]'
_cell_volume [740.7237]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.1048 0.1079 0.4936 1
Ta Ta1 8 0.2806 0.1668 0.0000 1
Ta Ta2 4 0.0054 0.2500 0.7451 1
Ta Ta3 4 0.3437 0.2500 0.4793 1
S S4 8 0.1717 0.0406 0.8689 1
S S5 8 0.4159 0.1169 0.3706 1
]
|
0.0
|
Ricci_MP
|
Ta3S2
|
14.3704
|
14.3914
|
14.3449
|
14.2653
|
mp-1826
|
1
|
35874008725562.56
|
46801029235777.28
|
44320450458227.4
|
52790335283834.77
|
data_[Ta24S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Aem2]
_cell_length_a [7.5316]
_cell_length_b [17.4004]
_cell_length_c [5.6521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [Ta3S2]
_chemical_formula_sum '[Ta24 S16]'
_cell_volume [740.7237]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.1048 0.1079 0.4936 1
Ta Ta1 8 0.2806 0.1668 0.0000 1
Ta Ta2 4 0.0054 0.2500 0.7451 1
Ta Ta3 4 0.3437 0.2500 0.4793 1
S S4 8 0.1717 0.0406 0.8689 1
S S5 8 0.4159 0.1169 0.3706 1
]
|
0.0
|
Ricci_MP
|
Ta3S2
|
13.5548
|
13.6703
|
13.6466
|
13.7226
|
mp-1827
|
0
|
336387330374298.7
|
1126225888858206.8
|
2277879311556540.5
|
3794096055526930.5
|
data_[Sr2Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.4871]
_cell_length_b [4.4871]
_cell_length_c [10.8478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SrGa4]
_chemical_formula_sum '[Sr2 Ga8]'
_cell_volume [218.4129]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.0000 0.0000 0.3827 1
Ga Ga2 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
SrGa4
|
14.5268
|
15.0516
|
15.3575
|
15.5791
|
mp-1827
|
1
|
505084374553102.3
|
1627305349061506.0
|
3046531503699910.0
|
4686754997228919.0
|
data_[Sr2Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.4871]
_cell_length_b [4.4871]
_cell_length_c [10.8478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SrGa4]
_chemical_formula_sum '[Sr2 Ga8]'
_cell_volume [218.4129]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.0000 1
Ga Ga1 4 0.0000 0.0000 0.3827 1
Ga Ga2 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
SrGa4
|
14.7034
|
15.2115
|
15.4838
|
15.6709
|
mp-1828
|
0
|
25097915631692.57
|
8289145676759.255
|
129368026532435.95
|
484520955405506.2
|
data_[Th8Os16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7312]
_cell_length_b [7.7312]
_cell_length_c [7.7312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ThOs2]
_chemical_formula_sum '[Th8 Os16]'
_cell_volume [462.1015]
_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
[
Th Th0 8 0.0000 0.0000 0.0000 1
Os Os1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
ThOs2
|
13.3996
|
12.9185
|
14.1118
|
14.6853
|
mp-1828
|
1
|
51894528474696.41
|
341523373460.56494
|
83899310942073.42
|
399563068157469.5
|
data_[Th8Os16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7312]
_cell_length_b [7.7312]
_cell_length_c [7.7312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ThOs2]
_chemical_formula_sum '[Th8 Os16]'
_cell_volume [462.1015]
_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
[
Th Th0 8 0.0000 0.0000 0.0000 1
Os Os1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
ThOs2
|
13.7151
|
11.5334
|
13.9238
|
14.6016
|
mp-1834
|
0
|
308707296470494.06
|
714198058828333.9
|
1118753546889964.4
|
1736505710385053.0
|
data_[Nd2Al8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2716]
_cell_length_b [4.2716]
_cell_length_c [11.3749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [NdAl4]
_chemical_formula_sum '[Nd2 Al8]'
_cell_volume [207.5544]
_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
[
Nd Nd0 2 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.0000 0.3887 1
Al Al2 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
NdAl4
|
14.4895
|
14.8538
|
15.0487
|
15.2397
|
mp-1834
|
1
|
262153221476235.03
|
628037978799792.8
|
1007962557027498.4
|
1604983406791524.2
|
data_[Nd2Al8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2716]
_cell_length_b [4.2716]
_cell_length_c [11.3749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [NdAl4]
_chemical_formula_sum '[Nd2 Al8]'
_cell_volume [207.5544]
_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
[
Nd Nd0 2 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.0000 0.3887 1
Al Al2 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
NdAl4
|
14.4186
|
14.798
|
15.0034
|
15.2055
|
mp-1836
|
0
|
282854459262349.94
|
645992657303470.6
|
939030256935420.8
|
731950384358356.9
|
data_[Tl8Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.2415]
_cell_length_b [8.2415]
_cell_length_c [7.1833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [TlSe]
_chemical_formula_sum '[Tl8 Se8]'
_cell_volume [487.9041]
_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
[
Tl Tl0 4 0.0000 0.0000 0.2500 1
Tl Tl1 4 0.0000 0.5000 0.2500 1
Se Se2 8 0.1766 0.3234 0.5000 1
]
|
0.24970526399129
|
Ricci_MP
|
TlSe
|
14.4516
|
14.8102
|
14.9727
|
14.8645
|
mp-1836
|
1
|
719587640816055.1
|
1716828686655940.2
|
2786875823575198.0
|
3822996660538714.5
|
data_[Tl8Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.2415]
_cell_length_b [8.2415]
_cell_length_c [7.1833]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [TlSe]
_chemical_formula_sum '[Tl8 Se8]'
_cell_volume [487.9041]
_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
[
Tl Tl0 4 0.0000 0.0000 0.2500 1
Tl Tl1 4 0.0000 0.5000 0.2500 1
Se Se2 8 0.1766 0.3234 0.5000 1
]
|
0.24970526399129
|
Ricci_MP
|
TlSe
|
14.8571
|
15.2347
|
15.4451
|
15.5824
|
mp-1837
|
0
|
210206976983593.1
|
377185269775637.2
|
712518648870198.1
|
1394360409334507.2
|
data_[Tb1Cu1]
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 [Pm-3m]
_cell_length_a [3.4812]
_cell_length_b [3.4812]
_cell_length_c [3.4812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TbCu]
_chemical_formula_sum '[Tb1 Cu1]'
_cell_volume [42.1873]
_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
[
Tb Tb0 1 0.5000 0.5000 0.5000 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TbCu
|
14.3226
|
14.5766
|
14.8528
|
15.1444
|
mp-1837
|
1
|
167927429257556.53
|
379696593734210.3
|
724151709216294.4
|
1411879516900122.0
|
data_[Tb1Cu1]
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 [Pm-3m]
_cell_length_a [3.4812]
_cell_length_b [3.4812]
_cell_length_c [3.4812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TbCu]
_chemical_formula_sum '[Tb1 Cu1]'
_cell_volume [42.1873]
_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
[
Tb Tb0 1 0.5000 0.5000 0.5000 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TbCu
|
14.2251
|
14.5794
|
14.8598
|
15.1498
|
mp-1840
|
0
|
572581182002696.2
|
1080085115502424.6
|
1324685463695678.8
|
1411166667727238.0
|
data_[Ti8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.1811]
_cell_length_b [9.2739]
_cell_length_c [5.5118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [TiO2]
_chemical_formula_sum '[Ti8 O16]'
_cell_volume [264.8374]
_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
[
Ti Ti0 8 0.1381 0.6290 0.4073 1
O O1 8 0.0357 0.2297 0.3919 1
O O2 8 0.1834 0.0103 0.1483 1
]
|
2.29839593204297
|
Ricci_MP
|
TiO2
|
14.7578
|
15.0335
|
15.1221
|
15.1496
|
mp-1840
|
1
|
741627762881361.2
|
1068733069628936.6
|
1233340957252540.5
|
1219807717624865.0
|
data_[Ti8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.1811]
_cell_length_b [9.2739]
_cell_length_c [5.5118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [TiO2]
_chemical_formula_sum '[Ti8 O16]'
_cell_volume [264.8374]
_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
[
Ti Ti0 8 0.1381 0.6290 0.4073 1
O O1 8 0.0357 0.2297 0.3919 1
O O2 8 0.1834 0.0103 0.1483 1
]
|
2.29839593204297
|
Ricci_MP
|
TiO2
|
14.8702
|
15.0289
|
15.0911
|
15.0863
|
mp-1841
|
0
|
45926176091281.336
|
200005364292357.84
|
540758633613341.2
|
1084277602104849.0
|
data_[Si4Ir12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.2832]
_cell_length_b [5.2832]
_cell_length_c [8.0530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [SiIr3]
_chemical_formula_sum '[Si4 Ir12]'
_cell_volume [224.7782]
_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 0.0000 0.5000 0.2500 1
Ir Ir1 8 0.1848 0.3152 0.5000 1
Ir Ir2 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
SiIr3
|
13.6621
|
14.301
|
14.733
|
15.0351
|
mp-1841
|
1
|
49829177719523.68
|
232173021355445.3
|
585723976384302.5
|
1126534552255378.0
|
data_[Si4Ir12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.2832]
_cell_length_b [5.2832]
_cell_length_c [8.0530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [SiIr3]
_chemical_formula_sum '[Si4 Ir12]'
_cell_volume [224.7782]
_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 0.0000 0.5000 0.2500 1
Ir Ir1 8 0.1848 0.3152 0.5000 1
Ir Ir2 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
SiIr3
|
13.6975
|
14.3658
|
14.7677
|
15.0517
|
mp-1842
|
0
|
134103587565042.05
|
303782608027042.56
|
466598960388539.25
|
625438781055422.1
|
data_[Nb2Al6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8530]
_cell_length_b [3.8530]
_cell_length_c [8.6389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [NbAl3]
_chemical_formula_sum '[Nb2 Al6]'
_cell_volume [128.2525]
_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 2 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.5000 0.2500 1
Al Al2 2 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NbAl3
|
14.1274
|
14.4826
|
14.6689
|
14.7962
|
mp-1842
|
1
|
174173771967575.66
|
291010908922196.7
|
376273548244423.0
|
433846949730192.56
|
data_[Nb2Al6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8530]
_cell_length_b [3.8530]
_cell_length_c [8.6389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [NbAl3]
_chemical_formula_sum '[Nb2 Al6]'
_cell_volume [128.2525]
_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 2 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.5000 0.2500 1
Al Al2 2 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NbAl3
|
14.241
|
14.4639
|
14.5755
|
14.6373
|
mp-1845
|
0
|
762118776534562.9
|
1517507236760414.8
|
2073765484875135.2
|
2286257759973217.0
|
data_[Ca8Be104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [Fm-3c]
_cell_length_a [10.2364]
_cell_length_b [10.2364]
_cell_length_c [10.2364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [226]
_chemical_formula_structural [CaBe13]
_chemical_formula_sum '[Ca8 Be104]'
_cell_volume [1072.6242]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.2500 0.2500 0.2500 1
Be Be1 96 0.0000 0.1120 0.3233 1
Be Be2 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
CaBe13
|
14.882
|
15.1811
|
15.3168
|
15.3591
|
mp-1845
|
1
|
917381930236434.6
|
1721045398875299.0
|
2301065736843510.5
|
2518663015989789.0
|
data_[Ca8Be104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [Fm-3c]
_cell_length_a [10.2364]
_cell_length_b [10.2364]
_cell_length_c [10.2364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [226]
_chemical_formula_structural [CaBe13]
_chemical_formula_sum '[Ca8 Be104]'
_cell_volume [1072.6242]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.2500 0.2500 0.2500 1
Be Be1 96 0.0000 0.1120 0.3233 1
Be Be2 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
CaBe13
|
14.9626
|
15.2358
|
15.3619
|
15.4012
|
mp-1848
|
0
|
1840195898104050.0
|
565918279453164.9
|
24497311871142.176
|
78876890536064.7
|
data_[Te8Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.4662]
_cell_length_b [6.4662]
_cell_length_c [6.4662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Te2Ru]
_chemical_formula_sum '[Te8 Ru4]'
_cell_volume [270.3583]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 8 0.1275 0.6275 0.8725 1
Ru Ru1 4 0.0000 0.0000 0.0000 1
]
|
0.1146959829699
|
Ricci_MP
|
Te2Ru
|
15.2649
|
14.7528
|
13.3891
|
13.8969
|
mp-1848
|
1
|
139606453149116.44
|
352294084561548.0
|
536554193917560.0
|
649307380990936.2
|
data_[Te8Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.4662]
_cell_length_b [6.4662]
_cell_length_c [6.4662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Te2Ru]
_chemical_formula_sum '[Te8 Ru4]'
_cell_volume [270.3583]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 8 0.1275 0.6275 0.8725 1
Ru Ru1 4 0.0000 0.0000 0.0000 1
]
|
0.1146959829699
|
Ricci_MP
|
Te2Ru
|
14.1449
|
14.5469
|
14.7296
|
14.8125
|
mp-1851
|
0
|
474137151905651.7
|
1192314071383317.2
|
2101020599394174.0
|
3500819516873769.0
|
data_[Sn4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7280]
_cell_length_b [4.3301]
_cell_length_c [8.3895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnPd2]
_chemical_formula_sum '[Sn4 Pd8]'
_cell_volume [208.0817]
_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 0.2017 0.2500 0.8933 1
Pd Pd1 4 0.0474 0.2500 0.2156 1
Pd Pd2 4 0.1744 0.2500 0.5676 1
]
|
0.0
|
Ricci_MP
|
SnPd2
|
14.6759
|
15.0764
|
15.3224
|
15.5442
|
mp-1851
|
1
|
466545378088118.8
|
1184625215283912.0
|
2082387504982923.2
|
3460513949215704.0
|
data_[Sn4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7280]
_cell_length_b [4.3301]
_cell_length_c [8.3895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnPd2]
_chemical_formula_sum '[Sn4 Pd8]'
_cell_volume [208.0817]
_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 0.2017 0.2500 0.8933 1
Pd Pd1 4 0.0474 0.2500 0.2156 1
Pd Pd2 4 0.1744 0.2500 0.5676 1
]
|
0.0
|
Ricci_MP
|
SnPd2
|
14.6689
|
15.0736
|
15.3186
|
15.5391
|
mp-1853
|
0
|
1008248769858098.0
|
996645232551641.2
|
939551057107410.0
|
854426730373875.6
|
data_[Sr6P28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3856]
_cell_length_b [12.8729]
_cell_length_c [11.8437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr3P14]
_chemical_formula_sum '[Sr6 P28]'
_cell_volume [819.3503]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.4175 0.6587 0.6103 1
Sr Sr1 2 0.0000 0.0000 0.5000 1
P P2 4 0.0348 0.2259 0.6387 1
P P3 4 0.0781 0.7092 0.2294 1
P P4 4 0.1161 0.0037 0.1831 1
P P5 4 0.2116 0.5534 0.3195 1
P P6 4 0.2707 0.1485 0.1472 1
P P7 4 0.2897 0.1763 0.4513 1
P P8 4 0.4396 0.0826 0.3596 1
]
|
1.82290421047333
|
Ricci_MP
|
Sr3P14
|
15.0036
|
14.9985
|
14.9729
|
14.9317
|
mp-1853
|
1
|
1598675962010367.2
|
1960867502753120.8
|
2027382008769147.2
|
1922208142717908.8
|
data_[Sr6P28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3856]
_cell_length_b [12.8729]
_cell_length_c [11.8437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr3P14]
_chemical_formula_sum '[Sr6 P28]'
_cell_volume [819.3503]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.4175 0.6587 0.6103 1
Sr Sr1 2 0.0000 0.0000 0.5000 1
P P2 4 0.0348 0.2259 0.6387 1
P P3 4 0.0781 0.7092 0.2294 1
P P4 4 0.1161 0.0037 0.1831 1
P P5 4 0.2116 0.5534 0.3195 1
P P6 4 0.2707 0.1485 0.1472 1
P P7 4 0.2897 0.1763 0.4513 1
P P8 4 0.4396 0.0826 0.3596 1
]
|
1.82290421047333
|
Ricci_MP
|
Sr3P14
|
15.2038
|
15.2924
|
15.3069
|
15.2838
|
mp-1857
|
0
|
21080719958198.984
|
74703321679245.48
|
100342127498947.23
|
93853591908280.38
|
data_[Yb1Cd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8111]
_cell_length_b [3.8111]
_cell_length_c [3.8111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YbCd]
_chemical_formula_sum '[Yb1 Cd1]'
_cell_volume [55.3552]
_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
[
Yb Yb0 1 0.5000 0.5000 0.5000 1
Cd Cd1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
YbCd
|
13.3239
|
13.8733
|
14.0015
|
13.9725
|
mp-1857
|
1
|
38290647351132.09
|
81934282240590.56
|
105663335693778.23
|
101705071590561.94
|
data_[Yb1Cd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8111]
_cell_length_b [3.8111]
_cell_length_c [3.8111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YbCd]
_chemical_formula_sum '[Yb1 Cd1]'
_cell_volume [55.3552]
_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
[
Yb Yb0 1 0.5000 0.5000 0.5000 1
Cd Cd1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
YbCd
|
13.5831
|
13.9135
|
14.0239
|
14.0073
|
mp-1858
|
0
|
832824143132232.1
|
1140400382895579.8
|
1318861334675208.2
|
1418955715677473.8
|
data_[Hf8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.0857]
_cell_length_b [10.0588]
_cell_length_c [5.2484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [HfO2]
_chemical_formula_sum '[Hf8 O16]'
_cell_volume [268.4844]
_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
[
Hf Hf0 8 0.2460 0.1156 0.5357 1
O O1 8 0.0024 0.0225 0.2386 1
O O2 8 0.1243 0.7109 0.8726 1
]
|
4.20649898538196
|
Ricci_MP
|
HfO2
|
14.9206
|
15.0571
|
15.1202
|
15.152
|
mp-1858
|
1
|
1387888570813623.2
|
2075065921249083.2
|
2485628816918202.5
|
2731189480645251.5
|
data_[Hf8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.0857]
_cell_length_b [10.0588]
_cell_length_c [5.2484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [HfO2]
_chemical_formula_sum '[Hf8 O16]'
_cell_volume [268.4844]
_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
[
Hf Hf0 8 0.2460 0.1156 0.5357 1
O O1 8 0.0024 0.0225 0.2386 1
O O2 8 0.1243 0.7109 0.8726 1
]
|
4.20649898538196
|
Ricci_MP
|
HfO2
|
15.1424
|
15.317
|
15.3954
|
15.4364
|
mp-1859
|
0
|
16319047393335.46
|
179753394055249.94
|
444045622928495.25
|
838863513463915.6
|
data_[Np8Mn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.9472]
_cell_length_b [6.9472]
_cell_length_c [6.9472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NpMn2]
_chemical_formula_sum '[Np8 Mn16]'
_cell_volume [335.2927]
_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
Mn Mn1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
NpMn2
|
13.2127
|
14.2547
|
14.6474
|
14.9237
|
mp-1859
|
1
|
15922721582681.086
|
180887303849912.03
|
448944940633023.8
|
844956326703006.1
|
data_[Np8Mn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.9472]
_cell_length_b [6.9472]
_cell_length_c [6.9472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NpMn2]
_chemical_formula_sum '[Np8 Mn16]'
_cell_volume [335.2927]
_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
Mn Mn1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
NpMn2
|
13.202
|
14.2574
|
14.6522
|
14.9268
|
mp-1860
|
0
|
37367294321189.31
|
118130844343361.3
|
214548672478894.97
|
296191270453593.7
|
data_[La4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4555]
_cell_length_b [4.0070]
_cell_length_c [6.0521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaSi]
_chemical_formula_sum '[La4 Si4]'
_cell_volume [205.0548]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1797 0.2500 0.1132 1
Si Si1 4 0.0333 0.2500 0.6168 1
]
|
0.0
|
Ricci_MP
|
LaSi
|
13.5725
|
14.0724
|
14.3315
|
14.4716
|
mp-1860
|
1
|
40133221849037.2
|
127874792460011.3
|
230091033201587.5
|
311459670567150.75
|
data_[La4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4555]
_cell_length_b [4.0070]
_cell_length_c [6.0521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaSi]
_chemical_formula_sum '[La4 Si4]'
_cell_volume [205.0548]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1797 0.2500 0.1132 1
Si Si1 4 0.0333 0.2500 0.6168 1
]
|
0.0
|
Ricci_MP
|
LaSi
|
13.6035
|
14.1068
|
14.3619
|
14.4934
|
mp-1861
|
0
|
42331515235020.375
|
201134974470660.25
|
571842606130847.9
|
1520623688375120.2
|
data_[Cu4Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.3040]
_cell_length_b [4.3040]
_cell_length_c [8.5235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Cu2Te]
_chemical_formula_sum '[Cu4 Te2]'
_cell_volume [136.7398]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.3333 0.6667 0.1520 1
Te Te1 2 0.0000 0.0000 0.2662 1
]
|
0.0
|
Ricci_MP
|
Cu2Te
|
13.6267
|
14.3035
|
14.7573
|
15.182
|
mp-1861
|
1
|
47642396055904.23
|
208608614961142.8
|
601042054786464.1
|
1594668857087900.2
|
data_[Cu4Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.3040]
_cell_length_b [4.3040]
_cell_length_c [8.5235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Cu2Te]
_chemical_formula_sum '[Cu4 Te2]'
_cell_volume [136.7398]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.3333 0.6667 0.1520 1
Te Te1 2 0.0000 0.0000 0.2662 1
]
|
0.0
|
Ricci_MP
|
Cu2Te
|
13.678
|
14.3193
|
14.7789
|
15.2027
|
mp-1863
|
0
|
908947586367339.6
|
1374039012864704.2
|
1719692496335266.2
|
2117779322334108.8
|
data_[Si12As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7329]
_cell_length_b [3.6963]
_cell_length_c [10.2279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3416]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SiAs]
_chemical_formula_sum '[Si12 As12]'
_cell_volume [620.0783]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0650 0.5000 0.0918 1
Si Si1 4 0.1369 0.0000 0.4098 1
Si Si2 4 0.2311 0.0000 0.2993 1
As As3 4 0.0452 0.5000 0.3141 1
As As4 4 0.1424 0.0000 0.0545 1
As As5 4 0.1760 0.0000 0.6620 1
]
|
1.47300663110952
|
Ricci_MP
|
SiAs
|
14.9585
|
15.138
|
15.2355
|
15.3259
|
mp-1863
|
1
|
2171126278768452.0
|
3797094459846047.0
|
4927468545763425.0
|
5805147718640316.0
|
data_[Si12As12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7329]
_cell_length_b [3.6963]
_cell_length_c [10.2279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3416]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SiAs]
_chemical_formula_sum '[Si12 As12]'
_cell_volume [620.0783]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0650 0.5000 0.0918 1
Si Si1 4 0.1369 0.0000 0.4098 1
Si Si2 4 0.2311 0.0000 0.2993 1
As As3 4 0.0452 0.5000 0.3141 1
As As4 4 0.1424 0.0000 0.0545 1
As As5 4 0.1760 0.0000 0.6620 1
]
|
1.47300663110952
|
Ricci_MP
|
SiAs
|
15.3367
|
15.5795
|
15.6926
|
15.7638
|
mp-1864
|
0
|
235900880017633.6
|
416518343085085.6
|
507769163329884.3
|
621795793497392.8
|
data_[La4P20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6114]
_cell_length_b [9.7389]
_cell_length_c [9.8302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LaP5]
_chemical_formula_sum '[La4 P20]'
_cell_volume [517.9575]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.3617 0.7500 0.5130 1
La La1 2 0.3899 0.7500 0.0349 1
P P2 4 0.0256 0.0944 0.1889 1
P P3 4 0.0496 0.0857 0.6895 1
P P4 4 0.3702 0.0445 0.1373 1
P P5 4 0.4113 0.0388 0.6565 1
P P6 2 0.0573 0.2500 0.8482 1
P P7 2 0.0833 0.2500 0.3607 1
]
|
0.0
|
Ricci_MP
|
LaP5
|
14.3727
|
14.6196
|
14.7057
|
14.7936
|
mp-1864
|
1
|
207370203831423.75
|
371939258215860.06
|
527572829955180.06
|
766842198154912.0
|
data_[La4P20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6114]
_cell_length_b [9.7389]
_cell_length_c [9.8302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LaP5]
_chemical_formula_sum '[La4 P20]'
_cell_volume [517.9575]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.3617 0.7500 0.5130 1
La La1 2 0.3899 0.7500 0.0349 1
P P2 4 0.0256 0.0944 0.1889 1
P P3 4 0.0496 0.0857 0.6895 1
P P4 4 0.3702 0.0445 0.1373 1
P P5 4 0.4113 0.0388 0.6565 1
P P6 2 0.0573 0.2500 0.8482 1
P P7 2 0.0833 0.2500 0.3607 1
]
|
0.0
|
Ricci_MP
|
LaP5
|
14.3167
|
14.5705
|
14.7223
|
14.8847
|
mp-1867
|
0
|
30800942132288.758
|
102247484466513.86
|
205594577983337.75
|
330146664792703.0
|
data_[Ta8Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.2286]
_cell_length_b [6.2286]
_cell_length_c [4.8700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ta2Ni]
_chemical_formula_sum '[Ta8 Ni4]'
_cell_volume [188.9338]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.1587 0.3413 0.5000 1
Ni Ni1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ta2Ni
|
13.4886
|
14.0097
|
14.313
|
14.5187
|
mp-1867
|
1
|
32785029259403.688
|
104237008121855.44
|
206789260027609.75
|
330174762271230.7
|
data_[Ta8Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.2286]
_cell_length_b [6.2286]
_cell_length_c [4.8700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ta2Ni]
_chemical_formula_sum '[Ta8 Ni4]'
_cell_volume [188.9338]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.1587 0.3413 0.5000 1
Ni Ni1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ta2Ni
|
13.5157
|
14.018
|
14.3155
|
14.5187
|
mp-1868
|
0
|
224041470855919.6
|
539655028553356.5
|
833402605659683.6
|
1017250901173519.0
|
data_[V4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8497]
_cell_length_b [3.2081]
_cell_length_c [5.7928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VS]
_chemical_formula_sum '[V4 S4]'
_cell_volume [108.7116]
_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
[
V V0 4 0.0103 0.7500 0.1977 1
S S1 4 0.2198 0.7500 0.5768 1
]
|
0.0
|
Ricci_MP
|
VS
|
14.3503
|
14.7321
|
14.9209
|
15.0074
|
mp-1868
|
1
|
221475485190575.47
|
533271802267609.3
|
825439732930673.1
|
1010416151928595.6
|
data_[V4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.8497]
_cell_length_b [3.2081]
_cell_length_c [5.7928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [VS]
_chemical_formula_sum '[V4 S4]'
_cell_volume [108.7116]
_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
[
V V0 4 0.0103 0.7500 0.1977 1
S S1 4 0.2198 0.7500 0.5768 1
]
|
0.0
|
Ricci_MP
|
VS
|
14.3453
|
14.7269
|
14.9167
|
15.0045
|
mp-1869
|
0
|
173085335828653.7
|
448436092281043.4
|
904161067305725.6
|
1758459459018274.0
|
data_[Ga4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5904]
_cell_length_b [4.1026]
_cell_length_c [7.9085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GaPd2]
_chemical_formula_sum '[Ga4 Pd8]'
_cell_volume [181.3826]
_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
[
Ga Ga0 4 0.2050 0.7500 0.6080 1
Pd Pd1 4 0.0413 0.7500 0.2919 1
Pd Pd2 4 0.1642 0.7500 0.9336 1
]
|
0.0
|
Ricci_MP
|
GaPd2
|
14.2383
|
14.6517
|
14.9562
|
15.2451
|
mp-1869
|
1
|
163020814834494.3
|
437786601516726.5
|
885964652278629.9
|
1725840129621109.2
|
data_[Ga4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5904]
_cell_length_b [4.1026]
_cell_length_c [7.9085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GaPd2]
_chemical_formula_sum '[Ga4 Pd8]'
_cell_volume [181.3826]
_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
[
Ga Ga0 4 0.2050 0.7500 0.6080 1
Pd Pd1 4 0.0413 0.7500 0.2919 1
Pd Pd2 4 0.1642 0.7500 0.9336 1
]
|
0.0
|
Ricci_MP
|
GaPd2
|
14.2122
|
14.6413
|
14.9474
|
15.237
|
mp-1871
|
0
|
235224308140366.38
|
208476455515255.4
|
151783881730826.4
|
259317475240872.38
|
data_[Fe4C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.2816]
_cell_length_b [4.7135]
_cell_length_c [2.8235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Fe2C]
_chemical_formula_sum '[Fe4 C2]'
_cell_volume [56.9825]
_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 4 0.2495 0.1564 0.5000 1
C C1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Fe2C
|
14.3715
|
14.3191
|
14.1812
|
14.4138
|
mp-1871
|
1
|
231341590465313.3
|
209616096126899.75
|
154380325507300.53
|
261373589738582.25
|
data_[Fe4C2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.2816]
_cell_length_b [4.7135]
_cell_length_c [2.8235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Fe2C]
_chemical_formula_sum '[Fe4 C2]'
_cell_volume [56.9825]
_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 4 0.2495 0.1564 0.5000 1
C C1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Fe2C
|
14.3643
|
14.3214
|
14.1886
|
14.4173
|
mp-1873
|
0
|
2060798043301962.5
|
2317534001653628.5
|
2406085028264770.5
|
2426369394008420.0
|
data_[Zn2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.8025]
_cell_length_b [4.8025]
_cell_length_c [3.1850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [ZnF2]
_chemical_formula_sum '[Zn2 F4]'
_cell_volume [73.4604]
_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
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
F F1 4 0.1958 0.8042 0.5000 1
]
|
3.47999585339575
|
Ricci_MP
|
ZnF2
|
15.314
|
15.365
|
15.3813
|
15.385
|
mp-1873
|
1
|
224333213550264.25
|
559327858862827.0
|
958117739429589.0
|
1582109160057937.8
|
data_[Zn2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.8025]
_cell_length_b [4.8025]
_cell_length_c [3.1850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [ZnF2]
_chemical_formula_sum '[Zn2 F4]'
_cell_volume [73.4604]
_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
[
Zn Zn0 2 0.0000 0.0000 0.0000 1
F F1 4 0.1958 0.8042 0.5000 1
]
|
3.47999585339575
|
Ricci_MP
|
ZnF2
|
14.3509
|
14.7477
|
14.9814
|
15.1992
|
mp-1875
|
0
|
124505826630598.52
|
83312228116400.36
|
63245812326144.19
|
46991879397560.44
|
data_[Te4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1102]
_cell_length_b [9.0641]
_cell_length_c [5.2811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TeF6]
_chemical_formula_sum '[Te4 F24]'
_cell_volume [483.9585]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.1277 0.2500 0.0972 1
F F1 8 0.0245 0.1045 0.2500 1
F F2 8 0.2313 0.1047 0.9452 1
F F3 4 0.0150 0.2500 0.8175 1
F F4 4 0.2401 0.2500 0.3774 1
]
|
4.36880128441493
|
Ricci_MP
|
TeF6
|
14.0952
|
13.9207
|
13.801
|
13.672
|
mp-1875
|
1
|
498646684525999.3
|
809647584574652.6
|
972932804606783.2
|
1006725388122144.4
|
data_[Te4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1102]
_cell_length_b [9.0641]
_cell_length_c [5.2811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TeF6]
_chemical_formula_sum '[Te4 F24]'
_cell_volume [483.9585]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.1277 0.2500 0.0972 1
F F1 8 0.0245 0.1045 0.2500 1
F F2 8 0.2313 0.1047 0.9452 1
F F3 4 0.0150 0.2500 0.8175 1
F F4 4 0.2401 0.2500 0.3774 1
]
|
4.36880128441493
|
Ricci_MP
|
TeF6
|
14.6978
|
14.9083
|
14.9881
|
15.0029
|
mp-1877
|
0
|
1403588609549.069
|
5143571906.730851
|
2534603818357.884
|
45090115562973.16
|
data_[Ho1Al3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2462]
_cell_length_b [4.2462]
_cell_length_c [4.2462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HoAl3]
_chemical_formula_sum '[Ho1 Al3]'
_cell_volume [76.5626]
_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
Al Al1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
HoAl3
|
12.1472
|
9.7113
|
12.4039
|
13.6541
|
mp-1877
|
1
|
10337958878999.168
|
85248780420.61304
|
2421512364139.314
|
44426348136813.88
|
data_[Ho1Al3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2462]
_cell_length_b [4.2462]
_cell_length_c [4.2462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HoAl3]
_chemical_formula_sum '[Ho1 Al3]'
_cell_volume [76.5626]
_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
Al Al1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
HoAl3
|
13.0144
|
10.9307
|
12.3841
|
13.6476
|
mp-1878
|
0
|
4840205419289.711
|
2740291063785.484
|
14134364364173.396
|
14133430659263.793
|
data_[Hf8Be104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [Fm-3c]
_cell_length_a [9.9565]
_cell_length_b [9.9565]
_cell_length_c [9.9565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [226]
_chemical_formula_structural [HfBe13]
_chemical_formula_sum '[Hf8 Be104]'
_cell_volume [987.0019]
_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
[
Hf Hf0 8 0.2500 0.2500 0.2500 1
Be Be1 96 0.0000 0.1159 0.1776 1
Be Be2 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
HfBe13
|
12.6849
|
12.4378
|
13.1503
|
13.1502
|
mp-1878
|
1
|
1824844472361.6216
|
7334312120475.71
|
24555059699205.395
|
23443334938098.89
|
data_[Hf8Be104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [Fm-3c]
_cell_length_a [9.9565]
_cell_length_b [9.9565]
_cell_length_c [9.9565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [226]
_chemical_formula_structural [HfBe13]
_chemical_formula_sum '[Hf8 Be104]'
_cell_volume [987.0019]
_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
[
Hf Hf0 8 0.2500 0.2500 0.2500 1
Be Be1 96 0.0000 0.1159 0.1776 1
Be Be2 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
HfBe13
|
12.2612
|
12.8654
|
13.3901
|
13.37
|
mp-1879
|
0
|
18558538805457.85
|
45294125937866.84
|
85114549505132.48
|
175557395531555.66
|
data_[Sm4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9188]
_cell_length_b [3.9188]
_cell_length_c [21.2995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SmS]
_chemical_formula_sum '[Sm4 S4]'
_cell_volume [327.1025]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0000 0.3074 1
S S1 4 0.0000 0.0000 0.1742 1
]
|
0.0
|
Ricci_MP
|
SmS
|
13.2685
|
13.656
|
13.93
|
14.2444
|
mp-1879
|
1
|
8522236813003.251
|
43224921669540.74
|
81951716585589.89
|
174672166572296.0
|
data_[Sm4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9188]
_cell_length_b [3.9188]
_cell_length_c [21.2995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SmS]
_chemical_formula_sum '[Sm4 S4]'
_cell_volume [327.1025]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0000 0.3074 1
S S1 4 0.0000 0.0000 0.1742 1
]
|
0.0
|
Ricci_MP
|
SmS
|
12.9306
|
13.6357
|
13.9136
|
14.2422
|
mp-1880
|
0
|
564124929508262.2
|
970987330171962.6
|
1280732243129834.2
|
1597771185118015.8
|
data_[Sb4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [7.1161]
_cell_length_b [7.6895]
_cell_length_c [5.1249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [SbF3]
_chemical_formula_sum '[Sb4 F12]'
_cell_volume [280.4326]
_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 4 0.2500 0.2819 0.5120 1
F F1 8 0.0620 0.1968 0.7715 1
F F2 4 0.2500 0.0469 0.3561 1
]
|
4.43809507341442
|
Ricci_MP
|
SbF3
|
14.7514
|
14.9872
|
15.1075
|
15.2035
|
mp-1880
|
1
|
1642274600001469.2
|
2393712793132518.5
|
2683660865118683.5
|
2785742168718824.5
|
data_[Sb4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Ama2]
_cell_length_a [7.1161]
_cell_length_b [7.6895]
_cell_length_c [5.1249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [40]
_chemical_formula_structural [SbF3]
_chemical_formula_sum '[Sb4 F12]'
_cell_volume [280.4326]
_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 4 0.2500 0.2819 0.5120 1
F F1 8 0.0620 0.1968 0.7715 1
F F2 4 0.2500 0.0469 0.3561 1
]
|
4.43809507341442
|
Ricci_MP
|
SbF3
|
15.2154
|
15.3791
|
15.4287
|
15.4449
|
mp-1883
|
0
|
853593923930096.0
|
3265768770524966.5
|
5994713989175680.0
|
8206310957763250.0
|
data_[Sn4Te4]
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 [Fm-3m]
_cell_length_a [6.4172]
_cell_length_b [6.4172]
_cell_length_c [6.4172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SnTe]
_chemical_formula_sum '[Sn4 Te4]'
_cell_volume [264.2674]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.0000 0.5000 1
]
|
0.04280350681178
|
Ricci_MP
|
SnTe
|
14.9313
|
15.514
|
15.7778
|
15.9141
|
mp-1883
|
1
|
1648676953923141.2
|
4551905005104429.0
|
8538519986147075.0
|
1.1799415410058292e+16
|
data_[Sn4Te4]
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 [Fm-3m]
_cell_length_a [6.4172]
_cell_length_b [6.4172]
_cell_length_c [6.4172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SnTe]
_chemical_formula_sum '[Sn4 Te4]'
_cell_volume [264.2674]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.0000 0.5000 1
]
|
0.04280350681178
|
Ricci_MP
|
SnTe
|
15.2171
|
15.6582
|
15.9314
|
16.0719
|
mp-1884
|
0
|
363855566313134.1
|
634202492685607.9
|
839746154200793.6
|
1034385230111511.2
|
data_[Ca20Ge12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.7318]
_cell_length_b [7.7318]
_cell_length_c [14.8780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ca5Ge3]
_chemical_formula_sum '[Ca20 Ge12]'
_cell_volume [889.4258]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 16 0.1782 0.3218 0.8600 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
Ge Ge2 8 0.1184 0.3816 0.5000 1
Ge Ge3 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ca5Ge3
|
14.5609
|
14.8022
|
14.9241
|
15.0147
|
mp-1884
|
1
|
395855110221915.5
|
637676966599516.0
|
838933383322513.5
|
1041649721903175.6
|
data_[Ca20Ge12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.7318]
_cell_length_b [7.7318]
_cell_length_c [14.8780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ca5Ge3]
_chemical_formula_sum '[Ca20 Ge12]'
_cell_volume [889.4258]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 16 0.1782 0.3218 0.8600 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
Ge Ge2 8 0.1184 0.3816 0.5000 1
Ge Ge3 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ca5Ge3
|
14.5975
|
14.8046
|
14.9237
|
15.0177
|
mp-1885
|
0
|
10871970658962.049
|
63287971973615.31
|
140307801362353.56
|
224546547701207.56
|
data_[Al1Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.0177]
_cell_length_b [3.0177]
_cell_length_c [3.0177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [AlIr]
_chemical_formula_sum '[Al1 Ir1]'
_cell_volume [27.4813]
_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
[
Al Al0 1 0.0000 0.0000 0.0000 1
Ir Ir1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
AlIr
|
13.0363
|
13.8013
|
14.1471
|
14.3513
|
mp-1885
|
1
|
20318664091123.57
|
80109345752613.02
|
187237943004039.47
|
317539886278721.6
|
data_[Al1Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.0177]
_cell_length_b [3.0177]
_cell_length_c [3.0177]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [AlIr]
_chemical_formula_sum '[Al1 Ir1]'
_cell_volume [27.4813]
_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
[
Al Al0 1 0.0000 0.0000 0.0000 1
Ir Ir1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
AlIr
|
13.3079
|
13.9037
|
14.2724
|
14.5018
|
mp-1886
|
0
|
1517490281762197.2
|
2683035273921153.0
|
3547734786132856.5
|
3562537613980750.0
|
data_[Tb1Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7857]
_cell_length_b [4.7857]
_cell_length_c [4.7857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TbTl3]
_chemical_formula_sum '[Tb1 Tl3]'
_cell_volume [109.6034]
_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
[
Tb Tb0 1 0.0000 0.0000 0.0000 1
Tl Tl1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TbTl3
|
15.1811
|
15.4286
|
15.55
|
15.5518
|
mp-1886
|
1
|
1480231840532900.5
|
2648550015718238.0
|
3437347816461943.5
|
3357066624007204.0
|
data_[Tb1Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7857]
_cell_length_b [4.7857]
_cell_length_c [4.7857]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TbTl3]
_chemical_formula_sum '[Tb1 Tl3]'
_cell_volume [109.6034]
_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
[
Tb Tb0 1 0.0000 0.0000 0.0000 1
Tl Tl1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TbTl3
|
15.1703
|
15.423
|
15.5362
|
15.526
|
mp-1887
|
0
|
85560802634954.2
|
209507193964790.97
|
344242453788424.5
|
495123491125667.7
|
data_[Mo4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.1586]
_cell_length_b [11.2491]
_cell_length_c [5.0107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MoP2]
_chemical_formula_sum '[Mo4 P8]'
_cell_volume [178.0355]
_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 4 0.0000 0.0937 0.0016 1
P P1 4 0.0000 0.2981 0.8039 1
P P2 4 0.0000 0.4305 0.1195 1
]
|
0.0
|
Ricci_MP
|
MoP2
|
13.9323
|
14.3212
|
14.5369
|
14.6947
|
mp-1887
|
1
|
85067018717349.8
|
206745502565806.62
|
339890027945107.94
|
502497763582024.5
|
data_[Mo4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.1586]
_cell_length_b [11.2491]
_cell_length_c [5.0107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [MoP2]
_chemical_formula_sum '[Mo4 P8]'
_cell_volume [178.0355]
_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 4 0.0000 0.0937 0.0016 1
P P1 4 0.0000 0.2981 0.8039 1
P P2 4 0.0000 0.4305 0.1195 1
]
|
0.0
|
Ricci_MP
|
MoP2
|
13.9298
|
14.3154
|
14.5313
|
14.7011
|
mp-1888
|
0
|
998517750273167.6
|
1118436688804279.4
|
1119668042360436.4
|
1027876529985906.0
|
data_[Rb32Ge32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [13.3572]
_cell_length_b [13.3572]
_cell_length_c [13.3572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [RbGe]
_chemical_formula_sum '[Rb32 Ge32]'
_cell_volume [2383.1451]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 24 0.0643 0.3364 0.1411 1
Rb Rb1 8 0.1676 0.1676 0.8324 1
Ge Ge2 24 0.0627 0.3179 0.4242 1
Ge Ge3 8 0.0689 0.0689 0.0689 1
]
|
1.01499822366993
|
Ricci_MP
|
RbGe
|
14.9994
|
15.0486
|
15.0491
|
15.0119
|
mp-1888
|
1
|
1232898220771739.2
|
1330357782111005.0
|
1298453037024395.0
|
1224209177530141.0
|
data_[Rb32Ge32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [13.3572]
_cell_length_b [13.3572]
_cell_length_c [13.3572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [RbGe]
_chemical_formula_sum '[Rb32 Ge32]'
_cell_volume [2383.1451]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 24 0.0643 0.3364 0.1411 1
Rb Rb1 8 0.1676 0.1676 0.8324 1
Ge Ge2 24 0.0627 0.3179 0.4242 1
Ge Ge3 8 0.0689 0.0689 0.0689 1
]
|
1.01499822366993
|
Ricci_MP
|
RbGe
|
15.0909
|
15.124
|
15.1134
|
15.0879
|
mp-1890
|
0
|
88898189014321.62
|
193436192755064.6
|
307229781036541.94
|
482166541709254.06
|
data_[B8Mo8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [3.1319]
_cell_length_b [3.1319]
_cell_length_c [17.0567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [BMo]
_chemical_formula_sum '[B8 Mo8]'
_cell_volume [167.3035]
_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
[
B B0 8 0.0000 0.0000 0.1552 1
Mo Mo1 8 0.0000 0.0000 0.3030 1
]
|
0.0
|
Ricci_MP
|
BMo
|
13.9489
|
14.2865
|
14.4875
|
14.6832
|
mp-1890
|
1
|
79801297582131.02
|
178249055556364.78
|
289662838034384.75
|
465805287233096.2
|
data_[B8Mo8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [3.1319]
_cell_length_b [3.1319]
_cell_length_c [17.0567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [BMo]
_chemical_formula_sum '[B8 Mo8]'
_cell_volume [167.3035]
_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
[
B B0 8 0.0000 0.0000 0.1552 1
Mo Mo1 8 0.0000 0.0000 0.3030 1
]
|
0.0
|
Ricci_MP
|
BMo
|
13.902
|
14.251
|
14.4619
|
14.6682
|
mp-1891
|
0
|
522291400380584.25
|
913223794743940.8
|
1202022826958826.5
|
1556336403346418.8
|
data_[Sm2Al8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2310]
_cell_length_b [4.2310]
_cell_length_c [11.4300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SmAl4]
_chemical_formula_sum '[Sm2 Al8]'
_cell_volume [204.6169]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.0000 0.3900 1
Al Al2 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
SmAl4
|
14.7179
|
14.9606
|
15.0799
|
15.1921
|
mp-1891
|
1
|
478602184734037.06
|
853782197405769.6
|
1137671578070965.2
|
1487830089688307.8
|
data_[Sm2Al8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2310]
_cell_length_b [4.2310]
_cell_length_c [11.4300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [SmAl4]
_chemical_formula_sum '[Sm2 Al8]'
_cell_volume [204.6169]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 2 0.0000 0.0000 0.0000 1
Al Al1 4 0.0000 0.0000 0.3900 1
Al Al2 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
SmAl4
|
14.68
|
14.9313
|
15.056
|
15.1726
|
mp-1894
|
0
|
274786376577901.0
|
670074529574866.4
|
1203963282808467.2
|
2127588896273356.0
|
data_[W1C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [2.9283]
_cell_length_b [2.9283]
_cell_length_c [2.8529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [WC]
_chemical_formula_sum '[W1 C1]'
_cell_volume [21.1863]
_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
[
W W0 1 0.0000 0.0000 0.0000 1
C C1 1 0.6667 0.3333 0.5000 1
]
|
0.0
|
Ricci_MP
|
WC
|
14.439
|
14.8261
|
15.0806
|
15.3279
|
mp-1894
|
1
|
265633406186933.25
|
641709380595236.5
|
1139677811003507.2
|
1991089854822534.8
|
data_[W1C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [2.9283]
_cell_length_b [2.9283]
_cell_length_c [2.8529]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [WC]
_chemical_formula_sum '[W1 C1]'
_cell_volume [21.1863]
_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
[
W W0 1 0.0000 0.0000 0.0000 1
C C1 1 0.6667 0.3333 0.5000 1
]
|
0.0
|
Ricci_MP
|
WC
|
14.4243
|
14.8073
|
15.0568
|
15.2991
|
mp-1897
|
0
|
425481249355341.7
|
718250241227851.0
|
1084489993968704.0
|
1314812581260419.2
|
data_[Pu8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.4076]
_cell_length_b [7.4076]
_cell_length_c [7.4076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PuRh2]
_chemical_formula_sum '[Pu8 Rh16]'
_cell_volume [406.4764]
_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
[
Pu Pu0 8 0.0000 0.0000 0.0000 1
Rh Rh1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
PuRh2
|
14.6289
|
14.8563
|
15.0352
|
15.1189
|
mp-1897
|
1
|
408804947820866.9
|
700159821019090.6
|
1070906185643173.6
|
1311198388671226.5
|
data_[Pu8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.4076]
_cell_length_b [7.4076]
_cell_length_c [7.4076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PuRh2]
_chemical_formula_sum '[Pu8 Rh16]'
_cell_volume [406.4764]
_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
[
Pu Pu0 8 0.0000 0.0000 0.0000 1
Rh Rh1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
PuRh2
|
14.6115
|
14.8452
|
15.0298
|
15.1177
|
mp-1900
|
0
|
94234092527891.3
|
100953910144928.12
|
166666715438063.66
|
473721665670206.3
|
data_[Ca2As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8813]
_cell_length_b [5.9268]
_cell_length_c [5.9902]
_cell_angle_alpha [80.0965]
_cell_angle_beta [70.6549]
_cell_angle_gamma [75.4836]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaAs3]
_chemical_formula_sum '[Ca2 As6]'
_cell_volume [189.8169]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3394 0.3161 0.3679 1
As As1 2 0.1897 0.8551 0.4083 1
As As2 2 0.2209 0.9881 0.9842 1
As As3 2 0.2209 0.4108 0.9006 1
]
|
0.0
|
Ricci_MP
|
CaAs3
|
13.9742
|
14.0041
|
14.2218
|
14.6755
|
mp-1900
|
1
|
356116251674330.94
|
617459363925662.9
|
900011826957192.0
|
1410688794243345.0
|
data_[Ca2As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8813]
_cell_length_b [5.9268]
_cell_length_c [5.9902]
_cell_angle_alpha [80.0965]
_cell_angle_beta [70.6549]
_cell_angle_gamma [75.4836]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaAs3]
_chemical_formula_sum '[Ca2 As6]'
_cell_volume [189.8169]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.3394 0.3161 0.3679 1
As As1 2 0.1897 0.8551 0.4083 1
As As2 2 0.2209 0.9881 0.9842 1
As As3 2 0.2209 0.4108 0.9006 1
]
|
0.0
|
Ricci_MP
|
CaAs3
|
14.5516
|
14.7906
|
14.9542
|
15.1494
|
mp-1901
|
0
|
100919344300426.77
|
223372589288981.28
|
355597979309232.3
|
511393336815634.5
|
data_[Na2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.2296]
_cell_length_b [5.6747]
_cell_length_c [3.4740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [NaO2]
_chemical_formula_sum '[Na2 O4]'
_cell_volume [83.3829]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
O O1 4 0.1159 0.4179 0.0000 1
]
|
0.0
|
Ricci_MP
|
NaO2
|
14.004
|
14.349
|
14.551
|
14.7088
|
mp-1901
|
1
|
101321171106666.23
|
226656840658727.6
|
362846660140101.06
|
523952215438822.3
|
data_[Na2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.2296]
_cell_length_b [5.6747]
_cell_length_c [3.4740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [NaO2]
_chemical_formula_sum '[Na2 O4]'
_cell_volume [83.3829]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0000 1
O O1 4 0.1159 0.4179 0.0000 1
]
|
0.0
|
Ricci_MP
|
NaO2
|
14.0057
|
14.3554
|
14.5597
|
14.7193
|
mp-1907
|
0
|
279315092152536.25
|
598164257773378.2
|
776332102883290.1
|
795762283981821.0
|
data_[Ti1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7795]
_cell_length_b [3.7795]
_cell_length_c [6.8169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TiTe2]
_chemical_formula_sum '[Ti1 Te2]'
_cell_volume [84.3295]
_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 0.0000 0.0000 0.0000 1
Te Te1 2 0.3333 0.6667 0.2528 1
]
|
0.0
|
Ricci_MP
|
TiTe2
|
14.4461
|
14.7768
|
14.89
|
14.9008
|
mp-1907
|
1
|
308046102050899.8
|
626672008545361.1
|
805455874868570.0
|
816175858451146.5
|
data_[Ti1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7795]
_cell_length_b [3.7795]
_cell_length_c [6.8169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [TiTe2]
_chemical_formula_sum '[Ti1 Te2]'
_cell_volume [84.3295]
_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 0.0000 0.0000 0.0000 1
Te Te1 2 0.3333 0.6667 0.2528 1
]
|
0.0
|
Ricci_MP
|
TiTe2
|
14.4886
|
14.797
|
14.906
|
14.9118
|
mp-1908
|
0
|
101127646731500.77
|
228782260944357.25
|
347372313976930.7
|
445312474718677.6
|
data_[Pr20Ge16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0173]
_cell_length_b [15.3581]
_cell_length_c [8.1107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Pr5Ge4]
_chemical_formula_sum '[Pr20 Ge16]'
_cell_volume [998.6653]
_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 8 0.0246 0.6028 0.8210 1
Pr Pr1 8 0.1197 0.1143 0.6601 1
Pr Pr2 4 0.2149 0.7500 0.4973 1
Ge Ge3 8 0.2224 0.5450 0.4681 1
Ge Ge4 4 0.0896 0.7500 0.1086 1
Ge Ge5 4 0.1753 0.2500 0.3677 1
]
|
0.0
|
Ricci_MP
|
Pr5Ge4
|
14.0049
|
14.3594
|
14.5408
|
14.6487
|
mp-1908
|
1
|
79529304631555.89
|
206582137913767.5
|
331656807627636.94
|
441411752908049.8
|
data_[Pr20Ge16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0173]
_cell_length_b [15.3581]
_cell_length_c [8.1107]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Pr5Ge4]
_chemical_formula_sum '[Pr20 Ge16]'
_cell_volume [998.6653]
_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 8 0.0246 0.6028 0.8210 1
Pr Pr1 8 0.1197 0.1143 0.6601 1
Pr Pr2 4 0.2149 0.7500 0.4973 1
Ge Ge3 8 0.2224 0.5450 0.4681 1
Ge Ge4 4 0.0896 0.7500 0.1086 1
Ge Ge5 4 0.1753 0.2500 0.3677 1
]
|
0.0
|
Ricci_MP
|
Pr5Ge4
|
13.9005
|
14.3151
|
14.5207
|
14.6448
|
mp-1909
|
0
|
683980123245337.0
|
859972161591990.5
|
707766021680144.5
|
358098081446817.7
|
data_[La8Mg16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.7824]
_cell_length_b [8.7824]
_cell_length_c [8.7824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LaMg2]
_chemical_formula_sum '[La8 Mg16]'
_cell_volume [677.3927]
_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 0.0000 0.0000 0.5000 1
Mg Mg1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
LaMg2
|
14.835
|
14.9345
|
14.8499
|
14.554
|
mp-1909
|
1
|
686184737101880.5
|
852807339568187.5
|
695454678307939.4
|
343993015657286.75
|
data_[La8Mg16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.7824]
_cell_length_b [8.7824]
_cell_length_c [8.7824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LaMg2]
_chemical_formula_sum '[La8 Mg16]'
_cell_volume [677.3927]
_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 0.0000 0.0000 0.5000 1
Mg Mg1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
LaMg2
|
14.8364
|
14.9309
|
14.8423
|
14.5365
|
mp-1910
|
0
|
82373017096276.97
|
194117073974734.38
|
312335349827775.9
|
603614048273693.4
|
data_[Ce1Ni5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.8692]
_cell_length_b [4.8692]
_cell_length_c [3.9888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [CeNi5]
_chemical_formula_sum '[Ce1 Ni5]'
_cell_volume [81.8988]
_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
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Ni Ni1 3 0.0000 0.5000 0.5000 1
Ni Ni2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
CeNi5
|
13.9158
|
14.2881
|
14.4946
|
14.7808
|
mp-1910
|
1
|
84243084006200.67
|
200606944714883.47
|
324960201325424.94
|
621985404513166.5
|
data_[Ce1Ni5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.8692]
_cell_length_b [4.8692]
_cell_length_c [3.9888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [CeNi5]
_chemical_formula_sum '[Ce1 Ni5]'
_cell_volume [81.8988]
_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
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Ni Ni1 3 0.0000 0.5000 0.5000 1
Ni Ni2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
CeNi5
|
13.9255
|
14.3023
|
14.5118
|
14.7938
|
mp-1911
|
0
|
754519289201724.6
|
1943262286686139.2
|
3229235930938280.5
|
4442287842079079.0
|
data_[Ce1Sn3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7203]
_cell_length_b [4.7203]
_cell_length_c [4.7203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CeSn3]
_chemical_formula_sum '[Ce1 Sn3]'
_cell_volume [105.1714]
_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
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Sn Sn1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CeSn3
|
14.8777
|
15.2885
|
15.5091
|
15.6476
|
mp-1911
|
1
|
702833879727117.8
|
1919218518773160.0
|
3272461773155997.0
|
4573724198511174.0
|
data_[Ce1Sn3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7203]
_cell_length_b [4.7203]
_cell_length_c [4.7203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CeSn3]
_chemical_formula_sum '[Ce1 Sn3]'
_cell_volume [105.1714]
_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
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Sn Sn1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CeSn3
|
14.8469
|
15.2831
|
15.5149
|
15.6603
|
mp-1915
|
0
|
174944951725593.5
|
225811319864222.75
|
325400229661056.5
|
617478779491294.6
|
data_[Fe8B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.0638]
_cell_length_b [5.0638]
_cell_length_c [4.2364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Fe2B]
_chemical_formula_sum '[Fe8 B4]'
_cell_volume [108.6297]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.1661 0.3339 0.5000 1
B B1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Fe2B
|
14.2429
|
14.3537
|
14.5124
|
14.7906
|
mp-1915
|
1
|
176623989357749.16
|
223028799808366.4
|
319228362450718.75
|
610567450224720.9
|
data_[Fe8B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.0638]
_cell_length_b [5.0638]
_cell_length_c [4.2364]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Fe2B]
_chemical_formula_sum '[Fe8 B4]'
_cell_volume [108.6297]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 8 0.1661 0.3339 0.5000 1
B B1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Fe2B
|
14.247
|
14.3484
|
14.5041
|
14.7857
|
mp-1919
|
0
|
280309516710943.84
|
363657900525899.3
|
284351536921879.5
|
202297026166124.62
|
data_[Zr4Cr8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.0992]
_cell_length_b [5.0992]
_cell_length_c [8.1078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ZrCr2]
_chemical_formula_sum '[Zr4 Cr8]'
_cell_volume [182.5712]
_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 0.3333 0.6667 0.0601 1
Cr Cr1 6 0.1674 0.3349 0.7500 1
Cr Cr2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ZrCr2
|
14.4476
|
14.5607
|
14.4539
|
14.306
|
mp-1919
|
1
|
274539359412992.8
|
350624316337718.7
|
270638957921946.5
|
195559338546740.6
|
data_[Zr4Cr8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.0992]
_cell_length_b [5.0992]
_cell_length_c [8.1078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ZrCr2]
_chemical_formula_sum '[Zr4 Cr8]'
_cell_volume [182.5712]
_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 0.3333 0.6667 0.0601 1
Cr Cr1 6 0.1674 0.3349 0.7500 1
Cr Cr2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ZrCr2
|
14.4386
|
14.5448
|
14.4324
|
14.2913
|
mp-1921
|
0
|
150765556992539.7
|
31430868850192.016
|
23728275732082.094
|
44200771167720.26
|
data_[Th1Te1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8516]
_cell_length_b [3.8516]
_cell_length_c [3.8516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ThTe]
_chemical_formula_sum '[Th1 Te1]'
_cell_volume [57.1363]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 1 0.5000 0.5000 0.5000 1
Te Te1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ThTe
|
14.1783
|
13.4974
|
13.3753
|
13.6454
|
mp-1921
|
1
|
250013475723802.28
|
62427655677151.59
|
42663558711984.12
|
64080515110569.29
|
data_[Th1Te1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8516]
_cell_length_b [3.8516]
_cell_length_c [3.8516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ThTe]
_chemical_formula_sum '[Th1 Te1]'
_cell_volume [57.1363]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 1 0.5000 0.5000 0.5000 1
Te Te1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ThTe
|
14.398
|
13.7954
|
13.6301
|
13.8067
|
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