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-2019
|
0
|
649441312369063.2
|
897744852047405.5
|
1051880257084464.0
|
1331667685767099.2
|
data_[La8Ru16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7274]
_cell_length_b [7.7274]
_cell_length_c [7.7274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LaRu2]
_chemical_formula_sum '[La8 Ru16]'
_cell_volume [461.4226]
_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 0.0000 1
Ru Ru1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
LaRu2
|
14.8125
|
14.9532
|
15.022
|
15.1244
|
mp-2019
|
1
|
656009347639247.9
|
896703228834209.1
|
1042296282476533.4
|
1313448151627053.5
|
data_[La8Ru16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7274]
_cell_length_b [7.7274]
_cell_length_c [7.7274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LaRu2]
_chemical_formula_sum '[La8 Ru16]'
_cell_volume [461.4226]
_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 0.0000 1
Ru Ru1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
LaRu2
|
14.8169
|
14.9526
|
15.018
|
15.1184
|
mp-2028
|
0
|
142413155520484.28
|
320168707208192.7
|
321936681136230.75
|
348635673014354.75
|
data_[Be16Nb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Nb 1.6000 1.4500 0.8200
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.5396]
_cell_length_b [6.5396]
_cell_length_c [6.5396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Be2Nb]
_chemical_formula_sum '[Be16 Nb8]'
_cell_volume [279.6801]
_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
[
Be Be0 16 0.1250 0.1250 0.6250 1
Nb Nb1 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Be2Nb
|
14.1536
|
14.5054
|
14.5078
|
14.5424
|
mp-2028
|
1
|
120722491450034.56
|
254145141754333.9
|
245217668587037.72
|
278367747427625.03
|
data_[Be16Nb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Nb 1.6000 1.4500 0.8200
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.5396]
_cell_length_b [6.5396]
_cell_length_c [6.5396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Be2Nb]
_chemical_formula_sum '[Be16 Nb8]'
_cell_volume [279.6801]
_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
[
Be Be0 16 0.1250 0.1250 0.6250 1
Nb Nb1 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Be2Nb
|
14.0818
|
14.4051
|
14.3896
|
14.4446
|
mp-2030
|
0
|
1348239292007440.5
|
1559286439370936.0
|
1612050234090382.8
|
1209622872001140.0
|
data_[Ru4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.6558]
_cell_length_b [5.6558]
_cell_length_c [5.6558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [RuS2]
_chemical_formula_sum '[Ru4 S8]'
_cell_volume [180.9203]
_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
[
Ru Ru0 4 0.0000 0.0000 0.0000 1
S S1 8 0.1128 0.6128 0.8872 1
]
|
0.66680135579737
|
Ricci_MP
|
RuS2
|
15.1298
|
15.1929
|
15.2074
|
15.0826
|
mp-2030
|
1
|
189250316448085.1
|
475846129279883.3
|
825053269431731.4
|
1355320622675699.8
|
data_[Ru4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.6558]
_cell_length_b [5.6558]
_cell_length_c [5.6558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [RuS2]
_chemical_formula_sum '[Ru4 S8]'
_cell_volume [180.9203]
_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
[
Ru Ru0 4 0.0000 0.0000 0.0000 1
S S1 8 0.1128 0.6128 0.8872 1
]
|
0.66680135579737
|
Ricci_MP
|
RuS2
|
14.277
|
14.6775
|
14.9165
|
15.132
|
mp-2033
|
0
|
125461954288565.58
|
190613240115782.5
|
213112590695887.5
|
243697394015956.84
|
data_[Ni6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [4.6011]
_cell_length_b [4.6011]
_cell_length_c [4.2939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [Ni3N]
_chemical_formula_sum '[Ni6 N2]'
_cell_volume [78.7228]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 6 0.0000 0.3294 0.0000 1
N N1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ni3N
|
14.0985
|
14.2802
|
14.3286
|
14.3869
|
mp-2033
|
1
|
127740457824317.88
|
187612646953903.72
|
209755862524963.9
|
245836479293561.84
|
data_[Ni6N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [4.6011]
_cell_length_b [4.6011]
_cell_length_c [4.2939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [Ni3N]
_chemical_formula_sum '[Ni6 N2]'
_cell_volume [78.7228]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 6 0.0000 0.3294 0.0000 1
N N1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ni3N
|
14.1063
|
14.2733
|
14.3217
|
14.3906
|
mp-2034
|
0
|
242890028017620.9
|
481880111887803.6
|
725949782565019.1
|
1017602327866283.6
|
data_[W8C4]
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 [Pbcn]
_cell_length_a [4.7563]
_cell_length_b [6.1110]
_cell_length_c [5.2373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [W2C]
_chemical_formula_sum '[W8 C4]'
_cell_volume [152.2266]
_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
[
W W0 8 0.2448 0.1236 0.0812 1
C C1 4 0.0000 0.3782 0.2500 1
]
|
0.0
|
Ricci_MP
|
W2C
|
14.3854
|
14.6829
|
14.8609
|
15.0076
|
mp-2034
|
1
|
229879341155509.6
|
464621604853994.9
|
701105029067719.9
|
987150442578494.0
|
data_[W8C4]
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 [Pbcn]
_cell_length_a [4.7563]
_cell_length_b [6.1110]
_cell_length_c [5.2373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [W2C]
_chemical_formula_sum '[W8 C4]'
_cell_volume [152.2266]
_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
[
W W0 8 0.2448 0.1236 0.0812 1
C C1 4 0.0000 0.3782 0.2500 1
]
|
0.0
|
Ricci_MP
|
W2C
|
14.3615
|
14.6671
|
14.8458
|
14.9944
|
mp-2038
|
0
|
771787165728763.4
|
1733414246482861.2
|
2645046569764904.0
|
3774070251084983.0
|
data_[Sm12S16]
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 [I-43d]
_cell_length_a [8.4781]
_cell_length_b [8.4781]
_cell_length_c [8.4781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Sm3S4]
_chemical_formula_sum '[Sm12 S16]'
_cell_volume [609.4012]
_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 12 0.0000 0.2500 0.3750 1
S S1 16 0.0736 0.0736 0.0736 1
]
|
0.0
|
Ricci_MP
|
Sm3S4
|
14.8875
|
15.2389
|
15.4224
|
15.5768
|
mp-2038
|
1
|
750221821278877.9
|
1673643141836416.8
|
2544203574975577.0
|
3625083521737250.5
|
data_[Sm12S16]
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 [I-43d]
_cell_length_a [8.4781]
_cell_length_b [8.4781]
_cell_length_c [8.4781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Sm3S4]
_chemical_formula_sum '[Sm12 S16]'
_cell_volume [609.4012]
_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 12 0.0000 0.2500 0.3750 1
S S1 16 0.0736 0.0736 0.0736 1
]
|
0.0
|
Ricci_MP
|
Sm3S4
|
14.8752
|
15.2237
|
15.4056
|
15.5593
|
mp-2039
|
0
|
309526884670890.44
|
389952963362111.3
|
395689095308721.8
|
717620537682022.6
|
data_[Sc4Mn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.8955]
_cell_length_b [4.8955]
_cell_length_c [8.0478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ScMn2]
_chemical_formula_sum '[Sc4 Mn8]'
_cell_volume [167.0355]
_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
[
Sc Sc0 4 0.3333 0.6667 0.0631 1
Mn Mn1 6 0.1710 0.3420 0.7500 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ScMn2
|
14.4907
|
14.591
|
14.5974
|
14.8559
|
mp-2039
|
1
|
314928255886371.5
|
406577368338253.44
|
409625615540200.06
|
716700059379058.9
|
data_[Sc4Mn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.8955]
_cell_length_b [4.8955]
_cell_length_c [8.0478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ScMn2]
_chemical_formula_sum '[Sc4 Mn8]'
_cell_volume [167.0355]
_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
[
Sc Sc0 4 0.3333 0.6667 0.0631 1
Mn Mn1 6 0.1710 0.3420 0.7500 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ScMn2
|
14.4982
|
14.6091
|
14.6124
|
14.8553
|
mp-2041
|
0
|
65647571451338.41
|
161164290634064.6
|
223284206699356.88
|
290865646322978.3
|
data_[Ho4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.4580]
_cell_length_b [7.0686]
_cell_length_c [7.5915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [HoZn2]
_chemical_formula_sum '[Ho4 Zn8]'
_cell_volume [239.2203]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.2500 0.4721 1
Zn Zn1 8 0.0000 0.0407 0.8341 1
]
|
0.0
|
Ricci_MP
|
HoZn2
|
13.8172
|
14.2073
|
14.3489
|
14.4637
|
mp-2041
|
1
|
63841791341575.76
|
158259574748578.4
|
230719379463682.0
|
311339845858035.8
|
data_[Ho4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.4580]
_cell_length_b [7.0686]
_cell_length_c [7.5915]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [HoZn2]
_chemical_formula_sum '[Ho4 Zn8]'
_cell_volume [239.2203]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.2500 0.4721 1
Zn Zn1 8 0.0000 0.0407 0.8341 1
]
|
0.0
|
Ricci_MP
|
HoZn2
|
13.8051
|
14.1994
|
14.3631
|
14.4932
|
mp-2044
|
0
|
66987385934336.25
|
279551802693702.1
|
480585664239715.1
|
532466421425525.75
|
data_[Zr10Al6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.3453]
_cell_length_b [8.3453]
_cell_length_c [5.5418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Zr5Al3]
_chemical_formula_sum '[Zr10 Al6]'
_cell_volume [334.2485]
_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
[
Zr Zr0 6 0.0000 0.2389 0.2500 1
Zr Zr1 4 0.3333 0.6667 0.0000 1
Al Al2 6 0.0000 0.3931 0.7500 1
]
|
0.0
|
Ricci_MP
|
Zr5Al3
|
13.826
|
14.4465
|
14.6818
|
14.7263
|
mp-2044
|
1
|
68378738096442.88
|
282646045648651.94
|
479262823923463.5
|
522382546314095.5
|
data_[Zr10Al6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.3453]
_cell_length_b [8.3453]
_cell_length_c [5.5418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Zr5Al3]
_chemical_formula_sum '[Zr10 Al6]'
_cell_volume [334.2485]
_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
[
Zr Zr0 6 0.0000 0.2389 0.2500 1
Zr Zr1 4 0.3333 0.6667 0.0000 1
Al Al2 6 0.0000 0.3931 0.7500 1
]
|
0.0
|
Ricci_MP
|
Zr5Al3
|
13.8349
|
14.4512
|
14.6806
|
14.718
|
mp-2045
|
0
|
9878899532199.863
|
14899829961108.006
|
25198631216220.85
|
52812595652565.6
|
data_[Tb16Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.2214]
_cell_length_b [9.2214]
_cell_length_c [9.2214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Tb4Sb3]
_chemical_formula_sum '[Tb16 Sb12]'
_cell_volume [784.1340]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 16 0.0730 0.0730 0.0730 1
Sb Sb1 12 0.0000 0.2500 0.3750 1
]
|
0.0
|
Ricci_MP
|
Tb4Sb3
|
12.9947
|
13.1732
|
13.4014
|
13.7227
|
mp-2045
|
1
|
6265213165588.817
|
9115419239730.031
|
16432448842040.162
|
37162629464903.52
|
data_[Tb16Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.2214]
_cell_length_b [9.2214]
_cell_length_c [9.2214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Tb4Sb3]
_chemical_formula_sum '[Tb16 Sb12]'
_cell_volume [784.1340]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 16 0.0730 0.0730 0.0730 1
Sb Sb1 12 0.0000 0.2500 0.3750 1
]
|
0.0
|
Ricci_MP
|
Tb4Sb3
|
12.7969
|
12.9598
|
13.2157
|
13.5701
|
mp-2049
|
0
|
4596709054706.735
|
12793395381081.115
|
28276027025763.19
|
80538630960374.61
|
data_[Zr8Mo16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6290]
_cell_length_b [7.6290]
_cell_length_c [7.6290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ZrMo2]
_chemical_formula_sum '[Zr8 Mo16]'
_cell_volume [444.0168]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.0000 0.0000 0.0000 1
Mo Mo1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
ZrMo2
|
12.6624
|
13.107
|
13.4514
|
13.906
|
mp-2049
|
1
|
7563963193784.624
|
16655240870937.213
|
35055371724177.89
|
93164877405257.16
|
data_[Zr8Mo16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6290]
_cell_length_b [7.6290]
_cell_length_c [7.6290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ZrMo2]
_chemical_formula_sum '[Zr8 Mo16]'
_cell_volume [444.0168]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.0000 0.0000 0.0000 1
Mo Mo1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
ZrMo2
|
12.8787
|
13.2216
|
13.5448
|
13.9693
|
mp-2050
|
0
|
15263400960977.15
|
25909124637591.59
|
54481575952206.46
|
113548369202799.58
|
data_[Ho4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1813]
_cell_length_b [6.1813]
_cell_length_c [6.1813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HoSb]
_chemical_formula_sum '[Ho4 Sb4]'
_cell_volume [236.1750]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.0000 0.0000 1
Sb Sb1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
HoSb
|
13.1837
|
13.4135
|
13.7362
|
14.0552
|
mp-2050
|
1
|
7747621492492.294
|
44032861717595.19
|
97695188830132.31
|
203601740535536.4
|
data_[Ho4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1813]
_cell_length_b [6.1813]
_cell_length_c [6.1813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HoSb]
_chemical_formula_sum '[Ho4 Sb4]'
_cell_volume [236.1750]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.0000 0.0000 1
Sb Sb1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
HoSb
|
12.8892
|
13.6438
|
13.9899
|
14.3088
|
mp-2052
|
0
|
13760526099084.5
|
37958356281227.29
|
75311116999369.5
|
148374853010437.12
|
data_[Sc4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.4896]
_cell_length_b [5.4896]
_cell_length_c [5.4896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ScAs]
_chemical_formula_sum '[Sc4 As4]'
_cell_volume [165.4285]
_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
[
Sc Sc0 4 0.0000 0.0000 0.0000 1
As As1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ScAs
|
13.1386
|
13.5793
|
13.8769
|
14.1714
|
mp-2052
|
1
|
18870234362668.07
|
51344475768003.31
|
104556897209406.14
|
209075595943998.9
|
data_[Sc4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.4896]
_cell_length_b [5.4896]
_cell_length_c [5.4896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ScAs]
_chemical_formula_sum '[Sc4 As4]'
_cell_volume [165.4285]
_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
[
Sc Sc0 4 0.0000 0.0000 0.0000 1
As As1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ScAs
|
13.2758
|
13.7105
|
14.0194
|
14.3203
|
mp-2053
|
0
|
183967588104995.6
|
364141050608270.56
|
430739653695270.2
|
233069803810381.72
|
data_[Nb6Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.3120]
_cell_length_b [5.3120]
_cell_length_c [5.3120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Nb3Sb]
_chemical_formula_sum '[Nb6 Sb2]'
_cell_volume [149.8891]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 6 0.0000 0.5000 0.2500 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nb3Sb
|
14.2647
|
14.5613
|
14.6342
|
14.3675
|
mp-2053
|
1
|
142367126606449.66
|
259366179166476.38
|
286699123982696.3
|
125980540008675.94
|
data_[Nb6Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.3120]
_cell_length_b [5.3120]
_cell_length_c [5.3120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Nb3Sb]
_chemical_formula_sum '[Nb6 Sb2]'
_cell_volume [149.8891]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 6 0.0000 0.5000 0.2500 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nb3Sb
|
14.1534
|
14.4139
|
14.4574
|
14.1003
|
mp-2056
|
0
|
16209042558437.0
|
61289198511265.12
|
145293185395179.03
|
310814282016020.8
|
data_[Ni9Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [6.0263]
_cell_length_b [6.0263]
_cell_length_c [7.2418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Ni3Se2]
_chemical_formula_sum '[Ni9 Se6]'
_cell_volume [227.7642]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 9 0.0000 0.7520 0.0000 1
Se Se1 6 0.0000 0.0000 0.2583 1
]
|
0.0
|
Ricci_MP
|
Ni3Se2
|
13.2098
|
13.7874
|
14.1622
|
14.4925
|
mp-2056
|
1
|
18091045891466.28
|
66620649591844.72
|
154203664405298.3
|
321882137532486.3
|
data_[Ni9Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R32]
_cell_length_a [6.0263]
_cell_length_b [6.0263]
_cell_length_c [7.2418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [155]
_chemical_formula_structural [Ni3Se2]
_chemical_formula_sum '[Ni9 Se6]'
_cell_volume [227.7642]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 9 0.0000 0.7520 0.0000 1
Se Se1 6 0.0000 0.0000 0.2583 1
]
|
0.0
|
Ricci_MP
|
Ni3Se2
|
13.2575
|
13.8236
|
14.1881
|
14.5077
|
mp-2058
|
0
|
543364695322735.2
|
1087725546639462.4
|
1478815969070074.5
|
1698314021930058.0
|
data_[Ni12B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.1772]
_cell_length_b [6.6205]
_cell_length_c [4.3844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ni3B]
_chemical_formula_sum '[Ni12 B4]'
_cell_volume [150.2777]
_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
[
Ni Ni0 8 0.1800 0.0628 0.3442 1
Ni Ni1 4 0.0280 0.2500 0.8667 1
B B2 4 0.1183 0.7500 0.5607 1
]
|
0.0
|
Ricci_MP
|
Ni3B
|
14.7351
|
15.0365
|
15.1699
|
15.23
|
mp-2058
|
1
|
529081152236807.1
|
1047300695753738.4
|
1421034586617067.5
|
1635927343600853.0
|
data_[Ni12B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.1772]
_cell_length_b [6.6205]
_cell_length_c [4.3844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ni3B]
_chemical_formula_sum '[Ni12 B4]'
_cell_volume [150.2777]
_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
[
Ni Ni0 8 0.1800 0.0628 0.3442 1
Ni Ni1 4 0.0280 0.2500 0.8667 1
B B2 4 0.1183 0.7500 0.5607 1
]
|
0.0
|
Ricci_MP
|
Ni3B
|
14.7235
|
15.0201
|
15.1526
|
15.2138
|
mp-2059
|
0
|
1099826432012907.4
|
439294826755702.3
|
157325556562876.4
|
95851222729530.0
|
data_[Nb4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [3.4847]
_cell_length_b [3.4847]
_cell_length_c [11.7615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [NbAs]
_chemical_formula_sum '[Nb4 As4]'
_cell_volume [142.8195]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.4993 1
As As1 4 0.0000 0.0000 0.9177 1
]
|
0.0
|
Ricci_MP
|
NbAs
|
15.0413
|
14.6428
|
14.1968
|
13.9816
|
mp-2059
|
1
|
1307614034785437.2
|
513774165551868.5
|
260680522621192.38
|
333337153589682.56
|
data_[Nb4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I4_1md]
_cell_length_a [3.4847]
_cell_length_b [3.4847]
_cell_length_c [11.7615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [NbAs]
_chemical_formula_sum '[Nb4 As4]'
_cell_volume [142.8195]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 4 0.0000 0.0000 0.4993 1
As As1 4 0.0000 0.0000 0.9177 1
]
|
0.0
|
Ricci_MP
|
NbAs
|
15.1165
|
14.7108
|
14.4161
|
14.5229
|
mp-2062
|
0
|
82065224565086.3
|
144675673692536.97
|
218541222879573.2
|
427628636745778.3
|
data_[La4Si8]
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 [I4_1/amd]
_cell_length_a [4.3481]
_cell_length_b [4.3481]
_cell_length_c [13.8070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LaSi2]
_chemical_formula_sum '[La4 Si8]'
_cell_volume [261.0302]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.0000 1
Si Si1 8 0.0000 0.0000 0.4167 1
]
|
0.0
|
Ricci_MP
|
LaSi2
|
13.9142
|
14.1604
|
14.3395
|
14.6311
|
mp-2062
|
1
|
76671167084746.95
|
135716318852443.69
|
207782161187889.0
|
411942171388998.06
|
data_[La4Si8]
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 [I4_1/amd]
_cell_length_a [4.3481]
_cell_length_b [4.3481]
_cell_length_c [13.8070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LaSi2]
_chemical_formula_sum '[La4 Si8]'
_cell_volume [261.0302]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.0000 0.0000 1
Si Si1 8 0.0000 0.0000 0.4167 1
]
|
0.0
|
Ricci_MP
|
LaSi2
|
13.8846
|
14.1326
|
14.3176
|
14.6148
|
mp-2063
|
0
|
1249075349452678.8
|
1732341437218922.8
|
1893324355798004.8
|
1932292265245795.2
|
data_[Pr2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8993]
_cell_length_b [3.8993]
_cell_length_c [6.1376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Pr2O3]
_chemical_formula_sum '[Pr2 O3]'
_cell_volume [80.8154]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.3333 0.6667 0.2487 1
O O1 2 0.3333 0.6667 0.6446 1
O O2 1 0.0000 0.0000 0.0000 1
]
|
3.77559311626693
|
Ricci_MP
|
Pr2O3
|
15.0966
|
15.2386
|
15.2772
|
15.2861
|
mp-2063
|
1
|
703923539361917.4
|
1349250492075637.8
|
1955683608579504.0
|
2598735122941702.0
|
data_[Pr2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8993]
_cell_length_b [3.8993]
_cell_length_c [6.1376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Pr2O3]
_chemical_formula_sum '[Pr2 O3]'
_cell_volume [80.8154]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.3333 0.6667 0.2487 1
O O1 2 0.3333 0.6667 0.6446 1
O O2 1 0.0000 0.0000 0.0000 1
]
|
3.77559311626693
|
Ricci_MP
|
Pr2O3
|
14.8475
|
15.1301
|
15.2913
|
15.4148
|
mp-2064
|
0
|
900462667191845.4
|
971577646249877.6
|
962440133858432.0
|
932649945417464.4
|
data_[Rb1F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4550]
_cell_length_b [3.4550]
_cell_length_c [3.4550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RbF]
_chemical_formula_sum '[Rb1 F1]'
_cell_volume [41.2412]
_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
[
Rb Rb0 1 0.0000 0.0000 0.0000 1
F F1 1 0.5000 0.5000 0.5000 1
]
|
5.90450294393789
|
Ricci_MP
|
RbF
|
14.9545
|
14.9875
|
14.9834
|
14.9697
|
mp-2064
|
1
|
226995776114411.84
|
562204400313914.5
|
963501574293363.4
|
1583551100356495.2
|
data_[Rb1F1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4550]
_cell_length_b [3.4550]
_cell_length_c [3.4550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [RbF]
_chemical_formula_sum '[Rb1 F1]'
_cell_volume [41.2412]
_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
[
Rb Rb0 1 0.0000 0.0000 0.0000 1
F F1 1 0.5000 0.5000 0.5000 1
]
|
5.90450294393789
|
Ricci_MP
|
RbF
|
14.356
|
14.7499
|
14.9839
|
15.1996
|
mp-2065
|
0
|
74811455896078.44
|
232896594812429.7
|
473102413962753.25
|
958929340278796.0
|
data_[Mn4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.1238]
_cell_length_b [5.1238]
_cell_length_c [5.1238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MnS]
_chemical_formula_sum '[Mn4 S4]'
_cell_volume [134.5187]
_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
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
S S1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
MnS
|
13.874
|
14.3672
|
14.675
|
14.9818
|
mp-2065
|
1
|
92312339444431.06
|
241060030508278.75
|
487608896309936.0
|
985049248201874.8
|
data_[Mn4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.1238]
_cell_length_b [5.1238]
_cell_length_c [5.1238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MnS]
_chemical_formula_sum '[Mn4 S4]'
_cell_volume [134.5187]
_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
[
Mn Mn0 4 0.0000 0.0000 0.0000 1
S S1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
MnS
|
13.9653
|
14.3821
|
14.6881
|
14.9935
|
mp-2067
|
0
|
409297763748627.4
|
341702547919947.5
|
313899924564916.8
|
244551460380762.6
|
data_[Th4Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.2715]
_cell_length_b [4.2715]
_cell_length_c [14.7686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [ThGa2]
_chemical_formula_sum '[Th4 Ga8]'
_cell_volume [269.4646]
_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
[
Th Th0 4 0.0000 0.0000 0.5000 1
Ga Ga1 8 0.0000 0.0000 0.0832 1
]
|
0.0
|
Ricci_MP
|
ThGa2
|
14.612
|
14.5336
|
14.4968
|
14.3884
|
mp-2067
|
1
|
674003146812265.5
|
337254290374784.44
|
74209800723761.86
|
570094409696.0685
|
data_[Th4Ga8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.2715]
_cell_length_b [4.2715]
_cell_length_c [14.7686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [ThGa2]
_chemical_formula_sum '[Th4 Ga8]'
_cell_volume [269.4646]
_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
[
Th Th0 4 0.0000 0.0000 0.5000 1
Ga Ga1 8 0.0000 0.0000 0.0832 1
]
|
0.0
|
Ricci_MP
|
ThGa2
|
14.8287
|
14.528
|
13.8705
|
11.7559
|
mp-2068
|
0
|
506888382440401.06
|
795531071362274.0
|
926423292707711.6
|
703751970893845.1
|
data_[Rh6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.0108]
_cell_length_b [5.0108]
_cell_length_c [13.8386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [RhF3]
_chemical_formula_sum '[Rh6 F18]'
_cell_volume [300.9159]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rh Rh0 6 0.0000 0.0000 0.0000 1
F F1 18 0.0000 0.3403 0.7500 1
]
|
0.862600868362
|
Ricci_MP
|
RhF3
|
14.7049
|
14.9007
|
14.9668
|
14.8474
|
mp-2068
|
1
|
1212208022517758.2
|
1493849772995265.0
|
1638933795301151.0
|
1639322536788788.2
|
data_[Rh6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.0108]
_cell_length_b [5.0108]
_cell_length_c [13.8386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [RhF3]
_chemical_formula_sum '[Rh6 F18]'
_cell_volume [300.9159]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rh Rh0 6 0.0000 0.0000 0.0000 1
F F1 18 0.0000 0.3403 0.7500 1
]
|
0.862600868362
|
Ricci_MP
|
RhF3
|
15.0836
|
15.1743
|
15.2146
|
15.2147
|
mp-2070
|
0
|
7329864031268.624
|
129035690143460.3
|
423407431188563.3
|
1245275066167792.2
|
data_[Co4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.5064]
_cell_length_b [5.5064]
_cell_length_c [5.5064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CoS2]
_chemical_formula_sum '[Co4 S8]'
_cell_volume [166.9566]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.0000 0.0000 1
S S1 8 0.1121 0.6121 0.8879 1
]
|
0.0
|
Ricci_MP
|
CoS2
|
12.8651
|
14.1107
|
14.6268
|
15.0953
|
mp-2070
|
1
|
857447883931.9204
|
96669475341226.95
|
372704814086056.8
|
1175813663827518.0
|
data_[Co4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.5064]
_cell_length_b [5.5064]
_cell_length_c [5.5064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [CoS2]
_chemical_formula_sum '[Co4 S8]'
_cell_volume [166.9566]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.0000 0.0000 1
S S1 8 0.1121 0.6121 0.8879 1
]
|
0.0
|
Ricci_MP
|
CoS2
|
11.9332
|
13.9853
|
14.5714
|
15.0703
|
mp-2071
|
0
|
1038017661710195.4
|
3113004880421830.0
|
3974300199987145.5
|
4367394611767172.0
|
data_[Zn24P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [8.1207]
_cell_length_b [8.1207]
_cell_length_c [11.4666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Zn3P2]
_chemical_formula_sum '[Zn24 P16]'
_cell_volume [756.1714]
_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
[
Zn Zn0 8 0.0000 0.2171 0.8938 1
Zn Zn1 8 0.0000 0.2468 0.3518 1
Zn Zn2 8 0.0000 0.2830 0.6148 1
P P3 8 0.2456 0.2456 0.5000 1
P P4 4 0.0000 0.0000 0.2461 1
P P5 4 0.0000 0.5000 0.2542 1
]
|
0.31440032911844
|
Ricci_MP
|
Zn3P2
|
15.0162
|
15.4932
|
15.5993
|
15.6402
|
mp-2071
|
1
|
333728130201606.7
|
821784969278431.0
|
1505405584897027.2
|
2657800213382864.5
|
data_[Zn24P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [8.1207]
_cell_length_b [8.1207]
_cell_length_c [11.4666]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [Zn3P2]
_chemical_formula_sum '[Zn24 P16]'
_cell_volume [756.1714]
_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
[
Zn Zn0 8 0.0000 0.2171 0.8938 1
Zn Zn1 8 0.0000 0.2468 0.3518 1
Zn Zn2 8 0.0000 0.2830 0.6148 1
P P3 8 0.2456 0.2456 0.5000 1
P P4 4 0.0000 0.0000 0.2461 1
P P5 4 0.0000 0.5000 0.2542 1
]
|
0.31440032911844
|
Ricci_MP
|
Zn3P2
|
14.5234
|
14.9148
|
15.1777
|
15.4245
|
mp-2072
|
0
|
883393082458575.9
|
1314682727018151.5
|
1476566844554327.2
|
1436526942401159.0
|
data_[K4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.6587]
_cell_length_b [5.6587]
_cell_length_c [12.4479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [KTe]
_chemical_formula_sum '[K4 Te4]'
_cell_volume [345.1915]
_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
[
K K0 2 0.0000 0.0000 0.0000 1
K K1 2 0.3333 0.6667 0.2500 1
Te Te2 4 0.3333 0.6667 0.6360 1
]
|
0.66270604252644
|
Ricci_MP
|
KTe
|
14.9462
|
15.1188
|
15.1693
|
15.1573
|
mp-2072
|
1
|
214897526749300.8
|
519910918190895.6
|
831628005246771.4
|
1195782516164638.8
|
data_[K4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.6587]
_cell_length_b [5.6587]
_cell_length_c [12.4479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [KTe]
_chemical_formula_sum '[K4 Te4]'
_cell_volume [345.1915]
_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
[
K K0 2 0.0000 0.0000 0.0000 1
K K1 2 0.3333 0.6667 0.2500 1
Te Te2 4 0.3333 0.6667 0.6360 1
]
|
0.66270604252644
|
Ricci_MP
|
KTe
|
14.3322
|
14.7159
|
14.9199
|
15.0777
|
mp-2074
|
0
|
2916819944748311.0
|
4712229248338134.0
|
5968313781738278.0
|
7261775519546194.0
|
data_[Li12Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5618]
_cell_length_b [6.5618]
_cell_length_c [6.5618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li3Sb]
_chemical_formula_sum '[Li12 Sb4]'
_cell_volume [282.5269]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
]
|
0.71590429797274
|
Ricci_MP
|
Li3Sb
|
15.4649
|
15.6732
|
15.7759
|
15.861
|
mp-2074
|
1
|
822600579924240.5
|
1730694985007304.0
|
2628402884522542.5
|
3800933040864789.0
|
data_[Li12Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5618]
_cell_length_b [6.5618]
_cell_length_c [6.5618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li3Sb]
_chemical_formula_sum '[Li12 Sb4]'
_cell_volume [282.5269]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Sb Sb2 4 0.0000 0.0000 0.0000 1
]
|
0.71590429797274
|
Ricci_MP
|
Li3Sb
|
14.9152
|
15.2382
|
15.4197
|
15.5799
|
mp-2075
|
0
|
3883842705210860.0
|
4791365563338746.0
|
5187350833658802.0
|
5395750646911887.0
|
data_[Si24N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7874]
_cell_length_b [7.7874]
_cell_length_c [7.7874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Si3N4]
_chemical_formula_sum '[Si24 N32]'
_cell_volume [472.2625]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.1250 0.1250 0.1250 1
Si Si1 8 0.0000 0.0000 0.5000 1
N N2 32 0.1176 0.1176 0.8824 1
]
|
3.33320404316298
|
Ricci_MP
|
Si3N4
|
15.5893
|
15.6805
|
15.7149
|
15.7321
|
mp-2075
|
1
|
794402813111993.9
|
1672864057685799.0
|
2531392072700294.0
|
3686652605085641.5
|
data_[Si24N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7874]
_cell_length_b [7.7874]
_cell_length_c [7.7874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Si3N4]
_chemical_formula_sum '[Si24 N32]'
_cell_volume [472.2625]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.1250 0.1250 0.1250 1
Si Si1 8 0.0000 0.0000 0.5000 1
N N2 32 0.1176 0.1176 0.8824 1
]
|
3.33320404316298
|
Ricci_MP
|
Si3N4
|
14.9
|
15.2235
|
15.4034
|
15.5666
|
mp-2076
|
0
|
1418495502384741.2
|
2444415472108265.0
|
3202721370511696.5
|
2864024254659293.0
|
data_[Zr1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8047]
_cell_length_b [3.8047]
_cell_length_c [6.6869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [ZrSe2]
_chemical_formula_sum '[Zr1 Se2]'
_cell_volume [83.8288]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
Se Se1 2 0.3333 0.6667 0.2382 1
]
|
0.33570684268082
|
Ricci_MP
|
ZrSe2
|
15.1518
|
15.3882
|
15.5055
|
15.457
|
mp-2076
|
1
|
1943422237982650.0
|
3398663115111986.5
|
4121783053822911.0
|
2680603255129484.5
|
data_[Zr1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8047]
_cell_length_b [3.8047]
_cell_length_c [6.6869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [ZrSe2]
_chemical_formula_sum '[Zr1 Se2]'
_cell_volume [83.8288]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
Se Se1 2 0.3333 0.6667 0.2382 1
]
|
0.33570684268082
|
Ricci_MP
|
ZrSe2
|
15.2886
|
15.5313
|
15.6151
|
15.4282
|
mp-2078
|
0
|
105780844027398.6
|
287441444127094.94
|
538836559587249.3
|
952635806210988.0
|
data_[Ti2Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.1170]
_cell_length_b [3.1170]
_cell_length_c [5.9128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [TiCu]
_chemical_formula_sum '[Ti2 Cu2]'
_cell_volume [57.4468]
_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
[
Ti Ti0 2 0.0000 0.5000 0.3558 1
Cu Cu1 2 0.0000 0.5000 0.8891 1
]
|
0.0
|
Ricci_MP
|
TiCu
|
14.0244
|
14.4585
|
14.7315
|
14.9789
|
mp-2078
|
1
|
109390782426173.48
|
298891087381467.5
|
558326084488078.4
|
982419468988530.0
|
data_[Ti2Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.1170]
_cell_length_b [3.1170]
_cell_length_c [5.9128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [TiCu]
_chemical_formula_sum '[Ti2 Cu2]'
_cell_volume [57.4468]
_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
[
Ti Ti0 2 0.0000 0.5000 0.3558 1
Cu Cu1 2 0.0000 0.5000 0.8891 1
]
|
0.0
|
Ricci_MP
|
TiCu
|
14.039
|
14.4755
|
14.7469
|
14.9923
|
mp-2079
|
0
|
450189264210271.3
|
864745622700831.6
|
1150765092868850.8
|
1310952351414222.2
|
data_[Rb16P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [9.0939]
_cell_length_b [9.7943]
_cell_length_c [14.8843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Rb2P3]
_chemical_formula_sum '[Rb16 P24]'
_cell_volume [1325.7106]
_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
[
Rb Rb0 8 0.0000 0.2231 0.5000 1
Rb Rb1 8 0.2500 0.2500 0.2500 1
P P2 16 0.2063 0.0000 0.0729 1
P P3 8 0.0000 0.0000 0.1466 1
]
|
0.93129600691657
|
Ricci_MP
|
Rb2P3
|
14.6534
|
14.9369
|
15.061
|
15.1176
|
mp-2079
|
1
|
371735108189992.0
|
887269313156921.9
|
1389269005461852.8
|
1788435362123605.8
|
data_[Rb16P24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [9.0939]
_cell_length_b [9.7943]
_cell_length_c [14.8843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Rb2P3]
_chemical_formula_sum '[Rb16 P24]'
_cell_volume [1325.7106]
_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
[
Rb Rb0 8 0.0000 0.2231 0.5000 1
Rb Rb1 8 0.2500 0.2500 0.2500 1
P P2 16 0.2063 0.0000 0.0729 1
P P3 8 0.0000 0.0000 0.1466 1
]
|
0.93129600691657
|
Ricci_MP
|
Rb2P3
|
14.5702
|
14.9481
|
15.1428
|
15.2525
|
mp-2080
|
0
|
415973442176059.75
|
1126291379701303.8
|
1767518702883411.2
|
2147896651590835.2
|
data_[Sr8Be104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [Fm-3c]
_cell_length_a [10.3919]
_cell_length_b [10.3919]
_cell_length_c [10.3919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [226]
_chemical_formula_structural [SrBe13]
_chemical_formula_sum '[Sr8 Be104]'
_cell_volume [1122.2319]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
Be Be1 96 0.0000 0.1104 0.3243 1
Be Be2 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SrBe13
|
14.6191
|
15.0517
|
15.2474
|
15.332
|
mp-2080
|
1
|
558271791455688.5
|
1326647858296917.5
|
1995822227154628.8
|
2377383098872281.0
|
data_[Sr8Be104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [Fm-3c]
_cell_length_a [10.3919]
_cell_length_b [10.3919]
_cell_length_c [10.3919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [226]
_chemical_formula_structural [SrBe13]
_chemical_formula_sum '[Sr8 Be104]'
_cell_volume [1122.2319]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
Be Be1 96 0.0000 0.1104 0.3243 1
Be Be2 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SrBe13
|
14.7468
|
15.1228
|
15.3001
|
15.3761
|
mp-2081
|
0
|
430444060449281.75
|
1202926768254851.8
|
2120651540914454.8
|
3695835821357957.0
|
data_[Tl16Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [13.1450]
_cell_length_b [13.1450]
_cell_length_c [6.3175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [TlTe]
_chemical_formula_sum '[Tl16 Te16]'
_cell_volume [1091.6196]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 16 0.0794 0.2281 0.0000 1
Te Te1 8 0.1627 0.3373 0.5000 1
Te Te2 4 0.0000 0.0000 0.2500 1
Te Te3 4 0.0000 0.5000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TlTe
|
14.6339
|
15.0802
|
15.3265
|
15.5677
|
mp-2081
|
1
|
432826535548578.0
|
1239279659094147.8
|
2211033348297088.8
|
3822753463817669.0
|
data_[Tl16Te16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [13.1450]
_cell_length_b [13.1450]
_cell_length_c [6.3175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [TlTe]
_chemical_formula_sum '[Tl16 Te16]'
_cell_volume [1091.6196]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 16 0.0794 0.2281 0.0000 1
Te Te1 8 0.1627 0.3373 0.5000 1
Te Te2 4 0.0000 0.0000 0.2500 1
Te Te3 4 0.0000 0.5000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TlTe
|
14.6363
|
15.0932
|
15.3446
|
15.5824
|
mp-2084
|
0
|
1108271981129611.6
|
1294337450509506.2
|
1330584630321364.8
|
1284187070443878.2
|
data_[Si40Ir24]
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 [P2_1/c]
_cell_length_a [6.4737]
_cell_length_b [14.3050]
_cell_length_c [11.6705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Si5Ir3]
_chemical_formula_sum '[Si40 Ir24]'
_cell_volume [966.5649]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0474 0.1501 0.5909 1
Si Si1 4 0.0733 0.1584 0.9326 1
Si Si2 4 0.1357 0.1094 0.1723 1
Si Si3 4 0.1397 0.1128 0.3912 1
Si Si4 4 0.2560 0.5099 0.4235 1
Si Si5 4 0.2573 0.5120 0.2050 1
Si Si6 4 0.3280 0.5569 0.6646 1
Si Si7 4 0.3526 0.5633 0.0094 1
Si Si8 4 0.3831 0.7489 0.3561 1
Si Si9 4 0.4467 0.2199 0.8076 1
Ir Ir10 4 0.0485 0.2476 0.7560 1
Ir Ir11 4 0.0816 0.5435 0.7728 1
Ir Ir12 4 0.2332 0.6645 0.4934 1
Ir Ir13 4 0.2363 0.6665 0.1333 1
Ir Ir14 4 0.4276 0.0982 0.6112 1
Ir Ir15 4 0.4331 0.0936 0.1034 1
]
|
0.9338946940752
|
Ricci_MP
|
Si5Ir3
|
15.0446
|
15.112
|
15.124
|
15.1086
|
mp-2084
|
1
|
723741781217354.2
|
779735173296794.0
|
734584885488214.6
|
615946395418728.9
|
data_[Si40Ir24]
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 [P2_1/c]
_cell_length_a [6.4737]
_cell_length_b [14.3050]
_cell_length_c [11.6705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.5777]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Si5Ir3]
_chemical_formula_sum '[Si40 Ir24]'
_cell_volume [966.5649]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0474 0.1501 0.5909 1
Si Si1 4 0.0733 0.1584 0.9326 1
Si Si2 4 0.1357 0.1094 0.1723 1
Si Si3 4 0.1397 0.1128 0.3912 1
Si Si4 4 0.2560 0.5099 0.4235 1
Si Si5 4 0.2573 0.5120 0.2050 1
Si Si6 4 0.3280 0.5569 0.6646 1
Si Si7 4 0.3526 0.5633 0.0094 1
Si Si8 4 0.3831 0.7489 0.3561 1
Si Si9 4 0.4467 0.2199 0.8076 1
Ir Ir10 4 0.0485 0.2476 0.7560 1
Ir Ir11 4 0.0816 0.5435 0.7728 1
Ir Ir12 4 0.2332 0.6645 0.4934 1
Ir Ir13 4 0.2363 0.6665 0.1333 1
Ir Ir14 4 0.4276 0.0982 0.6112 1
Ir Ir15 4 0.4331 0.0936 0.1034 1
]
|
0.9338946940752
|
Ricci_MP
|
Si5Ir3
|
14.8596
|
14.8919
|
14.866
|
14.7895
|
mp-2085
|
0
|
145748013944814.6
|
986019227077157.4
|
1922770833149996.8
|
2652025817457183.5
|
data_[Pr8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.3323]
_cell_length_b [7.3323]
_cell_length_c [7.3323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PrCo2]
_chemical_formula_sum '[Pr8 Co16]'
_cell_volume [394.1988]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.0000 0.0000 0.5000 1
Co Co1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
PrCo2
|
14.1636
|
14.9939
|
15.2839
|
15.4236
|
mp-2085
|
1
|
194023003586851.1
|
1063347321055735.6
|
1994040455860416.0
|
2707187071213419.0
|
data_[Pr8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.3323]
_cell_length_b [7.3323]
_cell_length_c [7.3323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PrCo2]
_chemical_formula_sum '[Pr8 Co16]'
_cell_volume [394.1988]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.0000 0.0000 0.5000 1
Co Co1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
PrCo2
|
14.2879
|
15.0267
|
15.2997
|
15.4325
|
mp-2086
|
0
|
105086918269680.48
|
91209727783331.66
|
49965728261486.59
|
35295264970241.2
|
data_[Pu4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6158]
_cell_length_b [5.6158]
_cell_length_c [5.6158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PuS]
_chemical_formula_sum '[Pu4 S4]'
_cell_volume [177.1101]
_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
[
Pu Pu0 4 0.0000 0.0000 0.0000 1
S S1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
PuS
|
14.0215
|
13.96
|
13.6987
|
13.5477
|
mp-2086
|
1
|
104238477152713.42
|
90817597362240.05
|
49669219312455.086
|
34710810162674.52
|
data_[Pu4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6158]
_cell_length_b [5.6158]
_cell_length_c [5.6158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PuS]
_chemical_formula_sum '[Pu4 S4]'
_cell_volume [177.1101]
_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
[
Pu Pu0 4 0.0000 0.0000 0.0000 1
S S1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
PuS
|
14.018
|
13.9582
|
13.6961
|
13.5405
|
mp-2088
|
0
|
1083276569282554.0
|
2257074578690340.0
|
3532539728306946.0
|
5778309521358752.0
|
data_[Ce8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.9535]
_cell_length_b [7.9535]
_cell_length_c [7.9535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CeAl2]
_chemical_formula_sum '[Ce8 Al16]'
_cell_volume [503.1242]
_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
[
Ce Ce0 8 0.0000 0.0000 0.0000 1
Al Al1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
CeAl2
|
15.0347
|
15.3535
|
15.5481
|
15.7618
|
mp-2088
|
1
|
1135003908413647.0
|
2312409319328303.5
|
3577592462573002.0
|
5804136720711214.0
|
data_[Ce8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.9535]
_cell_length_b [7.9535]
_cell_length_c [7.9535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CeAl2]
_chemical_formula_sum '[Ce8 Al16]'
_cell_volume [503.1242]
_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
[
Ce Ce0 8 0.0000 0.0000 0.0000 1
Al Al1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
CeAl2
|
15.055
|
15.3641
|
15.5536
|
15.7637
|
mp-2089
|
0
|
1602527842391500.8
|
4367211544491754.5
|
7319961106781421.0
|
1.1268492645960456e+16
|
data_[Zr2Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.9870]
_cell_length_b [3.9500]
_cell_length_c [10.4271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrTe3]
_chemical_formula_sum '[Zr2 Te6]'
_cell_volume [244.8279]
_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
[
Zr Zr0 2 0.2834 0.7500 0.6628 1
Te Te1 2 0.0821 0.2500 0.8276 1
Te Te2 2 0.2378 0.2500 0.4450 1
Te Te3 2 0.4434 0.7500 0.1749 1
]
|
0.0
|
Ricci_MP
|
ZrTe3
|
15.2048
|
15.6402
|
15.8645
|
16.0519
|
mp-2089
|
1
|
1502649857917618.8
|
4228746799592143.0
|
7029664056427617.0
|
1.0815013199770534e+16
|
data_[Zr2Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.9870]
_cell_length_b [3.9500]
_cell_length_c [10.4271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ZrTe3]
_chemical_formula_sum '[Zr2 Te6]'
_cell_volume [244.8279]
_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
[
Zr Zr0 2 0.2834 0.7500 0.6628 1
Te Te1 2 0.0821 0.2500 0.8276 1
Te Te2 2 0.2378 0.2500 0.4450 1
Te Te3 2 0.4434 0.7500 0.1749 1
]
|
0.0
|
Ricci_MP
|
ZrTe3
|
15.1769
|
15.6262
|
15.8469
|
16.034
|
mp-2091
|
0
|
145585573713425.4
|
465467329719256.7
|
921512823834508.4
|
1652430779969041.8
|
data_[V6B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [5.7305]
_cell_length_b [5.7305]
_cell_length_c [3.0178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [V3B2]
_chemical_formula_sum '[V6 B4]'
_cell_volume [99.1009]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1783 0.3217 0.5000 1
V V1 2 0.0000 0.0000 0.0000 1
B B2 4 0.1106 0.6106 0.0000 1
]
|
0.0
|
Ricci_MP
|
V3B2
|
14.1631
|
14.6679
|
14.9645
|
15.2181
|
mp-2091
|
1
|
146224034396068.1
|
463829077106781.2
|
919496712454715.4
|
1650616252556665.2
|
data_[V6B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [5.7305]
_cell_length_b [5.7305]
_cell_length_c [3.0178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [V3B2]
_chemical_formula_sum '[V6 B4]'
_cell_volume [99.1009]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.1783 0.3217 0.5000 1
V V1 2 0.0000 0.0000 0.0000 1
B B2 4 0.1106 0.6106 0.0000 1
]
|
0.0
|
Ricci_MP
|
V3B2
|
14.165
|
14.6664
|
14.9636
|
15.2176
|
mp-2092
|
0
|
1158363664722352.8
|
3066474123072561.0
|
5315267039663620.0
|
8148009930040901.0
|
data_[Ce1Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1682]
_cell_length_b [4.1682]
_cell_length_c [4.1682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CePd3]
_chemical_formula_sum '[Ce1 Pd3]'
_cell_volume [72.4169]
_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
Pd Pd1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CePd3
|
15.0638
|
15.4866
|
15.7255
|
15.9111
|
mp-2092
|
1
|
1077900266477853.6
|
2979271976258455.5
|
5251904263956640.0
|
8128436991623741.0
|
data_[Ce1Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1682]
_cell_length_b [4.1682]
_cell_length_c [4.1682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CePd3]
_chemical_formula_sum '[Ce1 Pd3]'
_cell_volume [72.4169]
_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
Pd Pd1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CePd3
|
15.0326
|
15.4741
|
15.7203
|
15.91
|
mp-2093
|
0
|
8310239021101.265
|
6302768389511.237
|
6719594886989.137
|
34296853617571.88
|
data_[Pr3Al1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.9318]
_cell_length_b [4.9318]
_cell_length_c [4.9318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Pr3Al]
_chemical_formula_sum '[Pr3 Al1]'
_cell_volume [119.9534]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 3 0.0000 0.5000 0.5000 1
Al Al1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Pr3Al
|
12.9196
|
12.7995
|
12.8273
|
13.5353
|
mp-2093
|
1
|
8538326849781.718
|
10698908566340.023
|
13255068266854.203
|
48703242084294.4
|
data_[Pr3Al1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.9318]
_cell_length_b [4.9318]
_cell_length_c [4.9318]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Pr3Al]
_chemical_formula_sum '[Pr3 Al1]'
_cell_volume [119.9534]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 3 0.0000 0.5000 0.5000 1
Al Al1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Pr3Al
|
12.9314
|
13.0293
|
13.1224
|
13.6876
|
mp-2095
|
0
|
969947485112772.6
|
1231064953270310.0
|
1377218162196825.2
|
1349247738689775.2
|
data_[Rb8Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.2757]
_cell_length_b [10.9289]
_cell_length_c [4.7299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2Te3]
_chemical_formula_sum '[Rb8 Te12]'
_cell_volume [841.3271]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1235 0.5302 0.7783 1
Te Te1 4 0.0147 0.7500 0.2995 1
Te Te2 4 0.1236 0.2500 0.3215 1
Te Te3 4 0.2409 0.7500 0.2124 1
]
|
0.66760409162124
|
Ricci_MP
|
Rb2Te3
|
14.9867
|
15.0903
|
15.139
|
15.1301
|
mp-2095
|
1
|
2085467172458186.8
|
3333848477050324.5
|
4059182450777791.0
|
4462846702444466.5
|
data_[Rb8Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [16.2757]
_cell_length_b [10.9289]
_cell_length_c [4.7299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2Te3]
_chemical_formula_sum '[Rb8 Te12]'
_cell_volume [841.3271]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1235 0.5302 0.7783 1
Te Te1 4 0.0147 0.7500 0.2995 1
Te Te2 4 0.1236 0.2500 0.3215 1
Te Te3 4 0.2409 0.7500 0.2124 1
]
|
0.66760409162124
|
Ricci_MP
|
Rb2Te3
|
15.3192
|
15.5229
|
15.6084
|
15.6496
|
mp-2096
|
0
|
224454213106414.62
|
315594819233205.94
|
339255307876677.06
|
343346046504795.2
|
data_[Yb4Mg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.2498]
_cell_length_b [6.2498]
_cell_length_c [9.9740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [YbMg2]
_chemical_formula_sum '[Yb4 Mg8]'
_cell_volume [337.3953]
_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
[
Yb Yb0 4 0.3333 0.6667 0.9385 1
Mg Mg1 6 0.1688 0.8312 0.2500 1
Mg Mg2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
YbMg2
|
14.3511
|
14.4991
|
14.5305
|
14.5357
|
mp-2096
|
1
|
179659193793582.1
|
291019207581363.94
|
331605733249452.8
|
348966232234353.44
|
data_[Yb4Mg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.2498]
_cell_length_b [6.2498]
_cell_length_c [9.9740]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [YbMg2]
_chemical_formula_sum '[Yb4 Mg8]'
_cell_volume [337.3953]
_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
[
Yb Yb0 4 0.3333 0.6667 0.9385 1
Mg Mg1 6 0.1688 0.8312 0.2500 1
Mg Mg2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
YbMg2
|
14.2544
|
14.4639
|
14.5206
|
14.5428
|
mp-2097
|
0
|
950454553819154.4
|
1480771362445857.0
|
1886271768092298.0
|
1891334451225832.8
|
data_[Sn2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8706]
_cell_length_b [3.8706]
_cell_length_c [5.0252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SnO]
_chemical_formula_sum '[Sn2 O2]'
_cell_volume [75.2855]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0000 0.5000 0.2313 1
O O1 2 0.0000 0.0000 0.0000 1
]
|
0.40930003033019
|
Ricci_MP
|
SnO
|
14.9779
|
15.1705
|
15.2756
|
15.2768
|
mp-2097
|
1
|
457110730665816.0
|
1091159781405639.6
|
1795512945435421.2
|
2730509683855909.0
|
data_[Sn2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.8706]
_cell_length_b [3.8706]
_cell_length_c [5.0252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SnO]
_chemical_formula_sum '[Sn2 O2]'
_cell_volume [75.2855]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0000 0.5000 0.2313 1
O O1 2 0.0000 0.0000 0.0000 1
]
|
0.40930003033019
|
Ricci_MP
|
SnO
|
14.66
|
15.0379
|
15.2542
|
15.4362
|
mp-2098
|
0
|
165624337931531.12
|
659051374814298.9
|
1916021863688890.0
|
4814455918240951.0
|
data_[Ce8Os16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6338]
_cell_length_b [7.6338]
_cell_length_c [7.6338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CeOs2]
_chemical_formula_sum '[Ce8 Os16]'
_cell_volume [444.8516]
_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
[
Ce Ce0 8 0.0000 0.0000 0.0000 1
Os Os1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
CeOs2
|
14.2191
|
14.8189
|
15.2824
|
15.6825
|
mp-2098
|
1
|
113930495863252.12
|
564969036875142.5
|
1783133930830738.2
|
4676296162511311.0
|
data_[Ce8Os16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6338]
_cell_length_b [7.6338]
_cell_length_c [7.6338]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CeOs2]
_chemical_formula_sum '[Ce8 Os16]'
_cell_volume [444.8516]
_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
[
Ce Ce0 8 0.0000 0.0000 0.0000 1
Os Os1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
CeOs2
|
14.0566
|
14.752
|
15.2512
|
15.6699
|
mp-2099
|
0
|
199472803869222.9
|
436599303583808.3
|
547514054369307.0
|
582223463825338.1
|
data_[Fe2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4066]
_cell_length_b [3.4066]
_cell_length_c [5.7270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [FeS]
_chemical_formula_sum '[Fe2 S2]'
_cell_volume [57.5576]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
FeS
|
14.2999
|
14.6401
|
14.7384
|
14.7651
|
mp-2099
|
1
|
181521592859635.12
|
414694795734801.0
|
526605499924204.8
|
565629103385507.0
|
data_[Fe2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4066]
_cell_length_b [3.4066]
_cell_length_c [5.7270]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [FeS]
_chemical_formula_sum '[Fe2 S2]'
_cell_volume [57.5576]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
FeS
|
14.2589
|
14.6177
|
14.7215
|
14.7525
|
mp-2102
|
0
|
131250777192221.95
|
270160027136358.8
|
371592175603837.1
|
455331830868399.0
|
data_[Pr4Ge4]
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 [8.3990]
_cell_length_b [4.0944]
_cell_length_c [6.0442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrGe]
_chemical_formula_sum '[Pr4 Ge4]'
_cell_volume [207.8554]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.1811 0.2500 0.1170 1
Ge Ge1 4 0.0385 0.2500 0.6361 1
]
|
0.0
|
Ricci_MP
|
PrGe
|
14.1181
|
14.4316
|
14.5701
|
14.6583
|
mp-2102
|
1
|
124648808753886.72
|
245339516420586.97
|
337868020609417.9
|
418884705710044.7
|
data_[Pr4Ge4]
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 [8.3990]
_cell_length_b [4.0944]
_cell_length_c [6.0442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PrGe]
_chemical_formula_sum '[Pr4 Ge4]'
_cell_volume [207.8554]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.1811 0.2500 0.1170 1
Ge Ge1 4 0.0385 0.2500 0.6361 1
]
|
0.0
|
Ricci_MP
|
PrGe
|
14.0957
|
14.3898
|
14.5287
|
14.6221
|
mp-2103
|
0
|
775578872777863.0
|
1848134325217624.0
|
2873790751195267.5
|
4068144149230151.0
|
data_[Cu1Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0533]
_cell_length_b [4.0533]
_cell_length_c [4.0533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CuAu3]
_chemical_formula_sum '[Cu1 Au3]'
_cell_volume [66.5920]
_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
[
Cu Cu0 1 0.0000 0.0000 0.0000 1
Au Au1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CuAu3
|
14.8896
|
15.2667
|
15.4585
|
15.6094
|
mp-2103
|
1
|
845908144182246.4
|
1833230368742632.0
|
2882375831386980.0
|
4165607672314068.0
|
data_[Cu1Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0533]
_cell_length_b [4.0533]
_cell_length_c [4.0533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CuAu3]
_chemical_formula_sum '[Cu1 Au3]'
_cell_volume [66.5920]
_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
[
Cu Cu0 1 0.0000 0.0000 0.0000 1
Au Au1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CuAu3
|
14.9273
|
15.2632
|
15.4598
|
15.6197
|
mp-2105
|
0
|
12988467302153.385
|
33855401749553.97
|
83212852629520.11
|
188726618471390.97
|
data_[Hf6Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.0308]
_cell_length_b [7.0308]
_cell_length_c [3.6712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Hf3Si2]
_chemical_formula_sum '[Hf6 Si4]'
_cell_volume [181.4728]
_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
[
Hf Hf0 4 0.1732 0.3268 0.5000 1
Hf Hf1 2 0.0000 0.0000 0.0000 1
Si Si2 4 0.1239 0.6239 0.0000 1
]
|
0.0
|
Ricci_MP
|
Hf3Si2
|
13.1136
|
13.5296
|
13.9202
|
14.2758
|
mp-2105
|
1
|
13990015449413.584
|
35810962857190.93
|
84803732956075.38
|
186867349101158.56
|
data_[Hf6Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.0308]
_cell_length_b [7.0308]
_cell_length_c [3.6712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Hf3Si2]
_chemical_formula_sum '[Hf6 Si4]'
_cell_volume [181.4728]
_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
[
Hf Hf0 4 0.1732 0.3268 0.5000 1
Hf Hf1 2 0.0000 0.0000 0.0000 1
Si Si2 4 0.1239 0.6239 0.0000 1
]
|
0.0
|
Ricci_MP
|
Hf3Si2
|
13.1458
|
13.554
|
13.9284
|
14.2715
|
mp-2108
|
0
|
6690241963374.519
|
18183078117567.777
|
27657203309111.625
|
22307435890138.363
|
data_[Ti10Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [7.4673]
_cell_length_b [7.4673]
_cell_length_c [5.1194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Ti5Si3]
_chemical_formula_sum '[Ti10 Si6]'
_cell_volume [247.2194]
_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
[
Ti Ti0 6 0.0000 0.2505 0.2500 1
Ti Ti1 4 0.3333 0.6667 0.0000 1
Si Si2 6 0.0000 0.3919 0.7500 1
]
|
0.0
|
Ricci_MP
|
Ti5Si3
|
12.8254
|
13.2597
|
13.4418
|
13.3484
|
mp-2108
|
1
|
5028141025524.227
|
12428840260583.02
|
19021815548198.91
|
15072193659313.78
|
data_[Ti10Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [7.4673]
_cell_length_b [7.4673]
_cell_length_c [5.1194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Ti5Si3]
_chemical_formula_sum '[Ti10 Si6]'
_cell_volume [247.2194]
_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
[
Ti Ti0 6 0.0000 0.2505 0.2500 1
Ti Ti1 4 0.3333 0.6667 0.0000 1
Si Si2 6 0.0000 0.3919 0.7500 1
]
|
0.0
|
Ricci_MP
|
Ti5Si3
|
12.7014
|
13.0944
|
13.2793
|
13.1782
|
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