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-946
|
0
|
164377140081821.03
|
31613744099049.85
|
57078633392203.62
|
647285301053091.6
|
data_[Pr8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7269]
_cell_length_b [7.7269]
_cell_length_c [7.7269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PrIr2]
_chemical_formula_sum '[Pr8 Ir16]'
_cell_volume [461.3269]
_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 0.0000 1
Ir Ir1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
PrIr2
|
14.2158
|
13.4999
|
13.7565
|
14.8111
|
mp-946
|
1
|
83350216392006.77
|
1264366034632.983
|
128099524529876.02
|
781274115570549.4
|
data_[Pr8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7269]
_cell_length_b [7.7269]
_cell_length_c [7.7269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PrIr2]
_chemical_formula_sum '[Pr8 Ir16]'
_cell_volume [461.3269]
_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 0.0000 1
Ir Ir1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
PrIr2
|
13.9209
|
12.1019
|
14.1075
|
14.8928
|
mp-947
|
0
|
1283033980484538.5
|
1880838746503507.2
|
2239790933644132.8
|
2451395130029267.0
|
data_[Au4S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pn-3m]
_cell_length_a [5.3471]
_cell_length_b [5.3471]
_cell_length_c [5.3471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [224]
_chemical_formula_structural [Au2S]
_chemical_formula_sum '[Au4 S2]'
_cell_volume [152.8834]
_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
[
Au Au0 4 0.2500 0.2500 0.7500 1
S S1 2 0.0000 0.0000 0.0000 1
]
|
1.90210294319786
|
Ricci_MP
|
Au2S
|
15.1082
|
15.2744
|
15.3502
|
15.3894
|
mp-947
|
1
|
258740817310551.84
|
900456331751958.4
|
1940766969250952.0
|
3792852170477559.0
|
data_[Au4S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Au 2.5400 1.3500 1.0700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pn-3m]
_cell_length_a [5.3471]
_cell_length_b [5.3471]
_cell_length_c [5.3471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [224]
_chemical_formula_structural [Au2S]
_chemical_formula_sum '[Au4 S2]'
_cell_volume [152.8834]
_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
[
Au Au0 4 0.2500 0.2500 0.7500 1
S S1 2 0.0000 0.0000 0.0000 1
]
|
1.90210294319786
|
Ricci_MP
|
Au2S
|
14.4129
|
14.9545
|
15.288
|
15.579
|
mp-948
|
0
|
1232118894406087.8
|
2905366489971500.0
|
4600905110270526.0
|
6640685879686445.0
|
data_[Zn4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.7705]
_cell_length_b [5.7705]
_cell_length_c [5.7705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZnTe]
_chemical_formula_sum '[Zn4 Te4]'
_cell_volume [192.1512]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ZnTe
|
15.0907
|
15.4632
|
15.6628
|
15.8222
|
mp-948
|
1
|
1189692132751407.2
|
2908161755785499.5
|
4546865284973488.0
|
6460918165285115.0
|
data_[Zn4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.7705]
_cell_length_b [5.7705]
_cell_length_c [5.7705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZnTe]
_chemical_formula_sum '[Zn4 Te4]'
_cell_volume [192.1512]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ZnTe
|
15.0754
|
15.4636
|
15.6577
|
15.8103
|
mp-950
|
0
|
5396166752.191714
|
103119079.05154274
|
545420875364.44257
|
1735658348351.2654
|
data_[Na8Zn104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fm-3c]
_cell_length_a [12.2953]
_cell_length_b [12.2953]
_cell_length_c [12.2953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [226]
_chemical_formula_structural [NaZn13]
_chemical_formula_sum '[Na8 Zn104]'
_cell_volume [1858.7392]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Zn Zn1 96 0.0000 0.1198 0.1805 1
Zn Zn2 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
NaZn13
|
9.7321
|
8.0133
|
11.7367
|
12.2395
|
mp-950
|
1
|
1771059061176.656
|
5543429084783.193
|
5658869826525.49
|
4291135677186.929
|
data_[Na8Zn104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fm-3c]
_cell_length_a [12.2953]
_cell_length_b [12.2953]
_cell_length_c [12.2953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [226]
_chemical_formula_structural [NaZn13]
_chemical_formula_sum '[Na8 Zn104]'
_cell_volume [1858.7392]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
Zn Zn1 96 0.0000 0.1198 0.1805 1
Zn Zn2 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
NaZn13
|
12.2482
|
12.7438
|
12.7527
|
12.6326
|
mp-951
|
0
|
27465132121219.105
|
77879303746854.42
|
348892525856730.75
|
1212266097196797.8
|
data_[Ce8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5908]
_cell_length_b [7.5908]
_cell_length_c [7.5908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CeRh2]
_chemical_formula_sum '[Ce8 Rh16]'
_cell_volume [437.3817]
_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
Rh Rh1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
CeRh2
|
13.4388
|
13.8914
|
14.5427
|
15.0836
|
mp-951
|
1
|
24251217752250.94
|
71880149300745.2
|
337078098524810.75
|
1193595529675224.2
|
data_[Ce8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5908]
_cell_length_b [7.5908]
_cell_length_c [7.5908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CeRh2]
_chemical_formula_sum '[Ce8 Rh16]'
_cell_volume [437.3817]
_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
Rh Rh1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
CeRh2
|
13.3847
|
13.8566
|
14.5277
|
15.0769
|
mp-952
|
0
|
165791707609968.78
|
444251872747819.5
|
849407954147955.9
|
1649754268730109.0
|
data_[Mo2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [2.7652]
_cell_length_b [4.0030]
_cell_length_c [8.3868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MoPt2]
_chemical_formula_sum '[Mo2 Pt4]'
_cell_volume [92.8346]
_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
[
Mo Mo0 2 0.0000 0.0000 0.0000 1
Pt Pt1 4 0.0000 0.0000 0.3362 1
]
|
0.0
|
Ricci_MP
|
MoPt2
|
14.2196
|
14.6476
|
14.9291
|
15.2174
|
mp-952
|
1
|
170517633193520.9
|
451126970527309.44
|
860583164583483.5
|
1667582897475812.0
|
data_[Mo2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [2.7652]
_cell_length_b [4.0030]
_cell_length_c [8.3868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MoPt2]
_chemical_formula_sum '[Mo2 Pt4]'
_cell_volume [92.8346]
_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
[
Mo Mo0 2 0.0000 0.0000 0.0000 1
Pt Pt1 4 0.0000 0.0000 0.3362 1
]
|
0.0
|
Ricci_MP
|
MoPt2
|
14.2318
|
14.6543
|
14.9348
|
15.2221
|
mp-954
|
0
|
1222968248220425.8
|
1018503977110141.6
|
527124414017710.7
|
126564809325111.7
|
data_[Ba1B6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2801]
_cell_length_b [4.2801]
_cell_length_c [4.2801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BaB6]
_chemical_formula_sum '[Ba1 B6]'
_cell_volume [78.4097]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
B B1 6 0.2055 0.5000 0.5000 1
]
|
0.03540201040186
|
Ricci_MP
|
BaB6
|
15.0874
|
15.008
|
14.7219
|
14.1023
|
mp-954
|
1
|
1182330456811545.0
|
1123512385796078.0
|
917065796236517.0
|
780134894299691.4
|
data_[Ba1B6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2801]
_cell_length_b [4.2801]
_cell_length_c [4.2801]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BaB6]
_chemical_formula_sum '[Ba1 B6]'
_cell_volume [78.4097]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
B B1 6 0.2055 0.5000 0.5000 1
]
|
0.03540201040186
|
Ricci_MP
|
BaB6
|
15.0727
|
15.0506
|
14.9624
|
14.8922
|
mp-958
|
0
|
150981466736122.75
|
217758042300558.4
|
93474644304253.52
|
1649384204135.0037
|
data_[Cr6Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.6377]
_cell_length_b [4.6377]
_cell_length_c [4.6377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Cr3Rh]
_chemical_formula_sum '[Cr6 Rh2]'
_cell_volume [99.7508]
_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
[
Cr Cr0 6 0.0000 0.5000 0.2500 1
Rh Rh1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cr3Rh
|
14.1789
|
14.338
|
13.9707
|
12.2173
|
mp-958
|
1
|
139494173546893.3
|
205941569378390.47
|
88205851655295.55
|
1259836791923.947
|
data_[Cr6Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.6377]
_cell_length_b [4.6377]
_cell_length_c [4.6377]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Cr3Rh]
_chemical_formula_sum '[Cr6 Rh2]'
_cell_volume [99.7508]
_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
[
Cr Cr0 6 0.0000 0.5000 0.2500 1
Rh Rh1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cr3Rh
|
14.1446
|
14.3137
|
13.9455
|
12.1003
|
mp-959
|
0
|
17745751953085.63
|
138781678903983.3
|
285243327938489.7
|
533189094106055.4
|
data_[La2Al6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.6440]
_cell_length_b [6.6440]
_cell_length_c [4.6723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LaAl3]
_chemical_formula_sum '[La2 Al6]'
_cell_volume [178.6181]
_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
[
La La0 2 0.3333 0.6667 0.2500 1
Al Al1 6 0.1383 0.2767 0.7500 1
]
|
0.0
|
Ricci_MP
|
LaAl3
|
13.2491
|
14.1423
|
14.4552
|
14.7269
|
mp-959
|
1
|
19513589525664.27
|
128093741233815.42
|
275380397691116.88
|
519741680666799.7
|
data_[La2Al6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.6440]
_cell_length_b [6.6440]
_cell_length_c [4.6723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [LaAl3]
_chemical_formula_sum '[La2 Al6]'
_cell_volume [178.6181]
_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
[
La La0 2 0.3333 0.6667 0.2500 1
Al Al1 6 0.1383 0.2767 0.7500 1
]
|
0.0
|
Ricci_MP
|
LaAl3
|
13.2903
|
14.1075
|
14.4399
|
14.7158
|
mp-960
|
0
|
23374577774454.145
|
64651295680303.31
|
116661061933102.62
|
199026053931125.25
|
data_[B2Mo1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.0305]
_cell_length_b [3.0305]
_cell_length_c [3.3493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [B2Mo]
_chemical_formula_sum '[B2 Mo1]'
_cell_volume [26.6387]
_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
[
B B0 2 0.3333 0.6667 0.5000 1
Mo Mo1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
B2Mo
|
13.3687
|
13.8106
|
14.0669
|
14.2989
|
mp-960
|
1
|
23895357213878.266
|
65177102016734.27
|
116850989116523.6
|
198591837560553.84
|
data_[B2Mo1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.0305]
_cell_length_b [3.0305]
_cell_length_c [3.3493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [B2Mo]
_chemical_formula_sum '[B2 Mo1]'
_cell_volume [26.6387]
_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
[
B B0 2 0.3333 0.6667 0.5000 1
Mo Mo1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
B2Mo
|
13.3783
|
13.8141
|
14.0676
|
14.298
|
mp-962
|
0
|
189976822639030.9
|
385587810732889.0
|
511271010820595.4
|
632730437801875.6
|
data_[Sm4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.5585]
_cell_length_b [7.3361]
_cell_length_c [7.5860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [SmZn2]
_chemical_formula_sum '[Sm4 Zn8]'
_cell_volume [253.6928]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.2500 0.5336 1
Zn Zn1 8 0.0000 0.0491 0.1657 1
]
|
0.0
|
Ricci_MP
|
SmZn2
|
14.2787
|
14.5861
|
14.7087
|
14.8012
|
mp-962
|
1
|
206407083643416.5
|
408707140238827.1
|
536978591803626.8
|
652147597661806.6
|
data_[Sm4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.5585]
_cell_length_b [7.3361]
_cell_length_c [7.5860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [SmZn2]
_chemical_formula_sum '[Sm4 Zn8]'
_cell_volume [253.6928]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.2500 0.5336 1
Zn Zn1 8 0.0000 0.0491 0.1657 1
]
|
0.0
|
Ricci_MP
|
SmZn2
|
14.3147
|
14.6114
|
14.73
|
14.8143
|
mp-963
|
0
|
1540540803601031.2
|
2310300893591909.0
|
2697144863049356.5
|
2883307495692218.5
|
data_[Zr4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6327]
_cell_length_b [3.3880]
_cell_length_c [6.5892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrO2]
_chemical_formula_sum '[Zr4 O8]'
_cell_volume [125.7451]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.2485 0.7500 0.8916 1
O O1 4 0.0220 0.2500 0.6592 1
O O2 4 0.1393 0.2500 0.0765 1
]
|
2.8576987159014102
|
Ricci_MP
|
ZrO2
|
15.1877
|
15.3637
|
15.4309
|
15.4599
|
mp-963
|
1
|
583870605845779.4
|
1057058430500522.4
|
1455208102369227.5
|
1935433441908584.8
|
data_[Zr4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6327]
_cell_length_b [3.3880]
_cell_length_c [6.5892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ZrO2]
_chemical_formula_sum '[Zr4 O8]'
_cell_volume [125.7451]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.2485 0.7500 0.8916 1
O O1 4 0.0220 0.2500 0.6592 1
O O2 4 0.1393 0.2500 0.0765 1
]
|
2.8576987159014102
|
Ricci_MP
|
ZrO2
|
14.7663
|
15.0241
|
15.1629
|
15.2868
|
mp-969
|
0
|
404986151724154.3
|
751180383135095.6
|
1201181729506110.5
|
1767319545793258.8
|
data_[Yb8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.9731]
_cell_length_b [7.9731]
_cell_length_c [7.9731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YbAl2]
_chemical_formula_sum '[Yb8 Al16]'
_cell_volume [506.8434]
_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
[
Yb Yb0 8 0.0000 0.0000 0.0000 1
Al Al1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
YbAl2
|
14.6074
|
14.8757
|
15.0796
|
15.2473
|
mp-969
|
1
|
470946296772528.3
|
755502978322569.6
|
1215583330404648.2
|
1816605686805748.0
|
data_[Yb8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.9731]
_cell_length_b [7.9731]
_cell_length_c [7.9731]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YbAl2]
_chemical_formula_sum '[Yb8 Al16]'
_cell_volume [506.8434]
_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
[
Yb Yb0 8 0.0000 0.0000 0.0000 1
Al Al1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
YbAl2
|
14.673
|
14.8782
|
15.0848
|
15.2593
|
mp-971
|
0
|
967564016865011.6
|
1005680450321268.4
|
959591377035270.0
|
857595661154596.4
|
data_[K8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4878]
_cell_length_b [6.4878]
_cell_length_c [6.4878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2O]
_chemical_formula_sum '[K8 O4]'
_cell_volume [273.0757]
_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 8 0.2500 0.2500 0.2500 1
O O1 4 0.0000 0.0000 0.0000 1
]
|
1.71090215450557
|
Ricci_MP
|
K2O
|
14.9857
|
15.0025
|
14.9821
|
14.9333
|
mp-971
|
1
|
192432663301502.62
|
510215561387639.1
|
890861628082941.0
|
1486722305574816.0
|
data_[K8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4878]
_cell_length_b [6.4878]
_cell_length_c [6.4878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2O]
_chemical_formula_sum '[K8 O4]'
_cell_volume [273.0757]
_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 8 0.2500 0.2500 0.2500 1
O O1 4 0.0000 0.0000 0.0000 1
]
|
1.71090215450557
|
Ricci_MP
|
K2O
|
14.2843
|
14.7078
|
14.9498
|
15.1722
|
mp-973
|
0
|
44193598307302.01
|
29671593150256.152
|
32236954669807.938
|
111323151693324.2
|
data_[U2N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6928]
_cell_length_b [3.6928]
_cell_length_c [5.7695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [U2N3]
_chemical_formula_sum '[U2 N3]'
_cell_volume [68.1386]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 2 0.3333 0.6667 0.2423 1
N N1 2 0.3333 0.6667 0.6425 1
N N2 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
U2N3
|
13.6454
|
13.4723
|
13.5084
|
14.0466
|
mp-973
|
1
|
81302644241909.42
|
41813779563742.76
|
38433968203716.28
|
116662117354174.28
|
data_[U2N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6928]
_cell_length_b [3.6928]
_cell_length_c [5.7695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [U2N3]
_chemical_formula_sum '[U2 N3]'
_cell_volume [68.1386]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 2 0.3333 0.6667 0.2423 1
N N1 2 0.3333 0.6667 0.6425 1
N N2 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
U2N3
|
13.9101
|
13.6213
|
13.5847
|
14.0669
|
mp-974
|
0
|
551661623261085.94
|
1040289769790855.2
|
1372315135570472.0
|
1564854620385353.2
|
data_[Tm8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5053]
_cell_length_b [3.8105]
_cell_length_c [10.3890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tm2S3]
_chemical_formula_sum '[Tm8 S12]'
_cell_volume [415.8770]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.0110 0.7500 0.6873 1
Tm Tm1 4 0.1923 0.7500 0.0039 1
S S2 4 0.0459 0.2500 0.8735 1
S S3 4 0.1186 0.7500 0.4447 1
S S4 4 0.2264 0.2500 0.1947 1
]
|
0.6599032699888601
|
Ricci_MP
|
Tm2S3
|
14.7417
|
15.0172
|
15.1375
|
15.1945
|
mp-974
|
1
|
242442715803586.4
|
576549924025107.6
|
953240293975259.6
|
1486813798168185.8
|
data_[Tm8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.5053]
_cell_length_b [3.8105]
_cell_length_c [10.3890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tm2S3]
_chemical_formula_sum '[Tm8 S12]'
_cell_volume [415.8770]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.0110 0.7500 0.6873 1
Tm Tm1 4 0.1923 0.7500 0.0039 1
S S2 4 0.0459 0.2500 0.8735 1
S S3 4 0.1186 0.7500 0.4447 1
S S4 4 0.2264 0.2500 0.1947 1
]
|
0.6599032699888601
|
Ricci_MP
|
Tm2S3
|
14.3846
|
14.7608
|
14.9792
|
15.1723
|
mp-975
|
0
|
98547804125372.42
|
69625699762058.01
|
53781065902133.87
|
39956085883345.086
|
data_[S6F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4521]
_cell_length_b [8.4989]
_cell_length_c [4.9724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2929]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SF6]
_chemical_formula_sum '[S6 F36]'
_cell_volume [608.1305]
_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
[
S S0 4 0.1684 0.5000 0.5903 1
S S1 2 0.0000 0.0000 0.0000 1
F F2 8 0.0623 0.1329 0.8787 1
F F3 8 0.1119 0.3671 0.4177 1
F F4 8 0.2249 0.3671 0.7632 1
F F5 4 0.0675 0.0000 0.2730 1
F F6 4 0.0914 0.5000 0.8011 1
F F7 4 0.2454 0.5000 0.3796 1
]
|
5.87859770650317
|
Ricci_MP
|
SF6
|
13.9936
|
13.8428
|
13.7306
|
13.6016
|
mp-975
|
1
|
458528895961283.8
|
794781926096027.4
|
1005757822237054.8
|
1097446139061246.0
|
data_[S6F36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4521]
_cell_length_b [8.4989]
_cell_length_c [4.9724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.2929]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SF6]
_chemical_formula_sum '[S6 F36]'
_cell_volume [608.1305]
_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
[
S S0 4 0.1684 0.5000 0.5903 1
S S1 2 0.0000 0.0000 0.0000 1
F F2 8 0.0623 0.1329 0.8787 1
F F3 8 0.1119 0.3671 0.4177 1
F F4 8 0.2249 0.3671 0.7632 1
F F5 4 0.0675 0.0000 0.2730 1
F F6 4 0.0914 0.5000 0.8011 1
F F7 4 0.2454 0.5000 0.3796 1
]
|
5.87859770650317
|
Ricci_MP
|
SF6
|
14.6614
|
14.9002
|
15.0025
|
15.0404
|
mp-976
|
0
|
102823321813282.88
|
126572847718430.88
|
161244885300883.06
|
195541933801333.25
|
data_[V24Si20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.4792]
_cell_length_b [15.9268]
_cell_length_c [4.8393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [V6Si5]
_chemical_formula_sum '[V24 Si20]'
_cell_volume [576.4621]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.0000 0.3102 0.2500 1
V V1 8 0.1136 0.1435 0.5000 1
V V2 8 0.2469 0.4348 0.5000 1
Si Si3 8 0.0902 0.4362 0.0000 1
Si Si4 8 0.2022 0.2139 0.0000 1
Si Si5 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
V6Si5
|
14.0121
|
14.1023
|
14.2075
|
14.2912
|
mp-976
|
1
|
106097469156626.06
|
123191660141859.05
|
158897307993327.1
|
197430374142443.56
|
data_[V24Si20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [7.4792]
_cell_length_b [15.9268]
_cell_length_c [4.8393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [V6Si5]
_chemical_formula_sum '[V24 Si20]'
_cell_volume [576.4621]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.0000 0.3102 0.2500 1
V V1 8 0.1136 0.1435 0.5000 1
V V2 8 0.2469 0.4348 0.5000 1
Si Si3 8 0.0902 0.4362 0.0000 1
Si Si4 8 0.2022 0.2139 0.0000 1
Si Si5 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
V6Si5
|
14.0257
|
14.0906
|
14.2011
|
14.2954
|
mp-977
|
0
|
1398986971884667.2
|
2794548470234720.5
|
3640338122288677.5
|
3614865149947645.5
|
data_[Lu1In3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6105]
_cell_length_b [4.6105]
_cell_length_c [4.6105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LuIn3]
_chemical_formula_sum '[Lu1 In3]'
_cell_volume [98.0053]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 1 0.0000 0.0000 0.0000 1
In In1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
LuIn3
|
15.1458
|
15.4463
|
15.5611
|
15.5581
|
mp-977
|
1
|
1125559394326641.2
|
2796368302368649.0
|
3705559818803111.0
|
3644328582646689.5
|
data_[Lu1In3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.6105]
_cell_length_b [4.6105]
_cell_length_c [4.6105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [LuIn3]
_chemical_formula_sum '[Lu1 In3]'
_cell_volume [98.0053]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 1 0.0000 0.0000 0.0000 1
In In1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
LuIn3
|
15.0514
|
15.4466
|
15.5689
|
15.5616
|
mp-978
|
0
|
439347892320617.75
|
899405848703950.9
|
1118179041602393.0
|
535675100348043.8
|
data_[Sr8Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3969]
_cell_length_b [5.4255]
_cell_length_c [10.1745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr2Sn]
_chemical_formula_sum '[Sr8 Sn4]'
_cell_volume [463.5283]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0203 0.7500 0.3179 1
Sr Sr1 4 0.1577 0.7500 0.9263 1
Sn Sn2 4 0.2493 0.7500 0.6059 1
]
|
0.15579877829043
|
Ricci_MP
|
Sr2Sn
|
14.6428
|
14.954
|
15.0485
|
14.7289
|
mp-978
|
1
|
646556622098697.1
|
1460227571412371.2
|
2258062865135133.0
|
2682003255143088.5
|
data_[Sr8Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.3969]
_cell_length_b [5.4255]
_cell_length_c [10.1745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr2Sn]
_chemical_formula_sum '[Sr8 Sn4]'
_cell_volume [463.5283]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0203 0.7500 0.3179 1
Sr Sr1 4 0.1577 0.7500 0.9263 1
Sn Sn2 4 0.2493 0.7500 0.6059 1
]
|
0.15579877829043
|
Ricci_MP
|
Sr2Sn
|
14.8106
|
15.1644
|
15.3537
|
15.4285
|
mp-979
|
0
|
234648917526488.47
|
336966837210966.56
|
390535934483681.25
|
444127643898162.8
|
data_[Zr8Sb16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [10.0869]
_cell_length_b [15.1117]
_cell_length_c [3.9299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [ZrSb2]
_chemical_formula_sum '[Zr8 Sb16]'
_cell_volume [599.0323]
_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 4 0.0213 0.2510 0.0000 1
Zr Zr1 4 0.1687 0.5069 0.0000 1
Sb Sb2 4 0.0116 0.3972 0.5000 1
Sb Sb3 4 0.1169 0.0582 0.0000 1
Sb Sb4 4 0.1602 0.8433 0.5000 1
Sb Sb5 4 0.2308 0.1985 0.5000 1
]
|
0.0
|
Ricci_MP
|
ZrSb2
|
14.3704
|
14.5276
|
14.5917
|
14.6475
|
mp-979
|
1
|
204626332985048.97
|
278911287284594.1
|
334582812796140.2
|
403686406661876.5
|
data_[Zr8Sb16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [10.0869]
_cell_length_b [15.1117]
_cell_length_c [3.9299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [ZrSb2]
_chemical_formula_sum '[Zr8 Sb16]'
_cell_volume [599.0323]
_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 4 0.0213 0.2510 0.0000 1
Zr Zr1 4 0.1687 0.5069 0.0000 1
Sb Sb2 4 0.0116 0.3972 0.5000 1
Sb Sb3 4 0.1169 0.0582 0.0000 1
Sb Sb4 4 0.1602 0.8433 0.5000 1
Sb Sb5 4 0.2308 0.1985 0.5000 1
]
|
0.0
|
Ricci_MP
|
ZrSb2
|
14.311
|
14.4455
|
14.5245
|
14.606
|
mp-980
|
0
|
435640288516400.2
|
957483872641047.6
|
1711189973247405.8
|
2948991770510578.5
|
data_[U1Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.0231]
_cell_length_b [4.0231]
_cell_length_c [3.8469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [USi2]
_chemical_formula_sum '[U1 Si2]'
_cell_volume [53.9215]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 1 0.0000 0.0000 0.0000 1
Si Si1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
USi2
|
14.6391
|
14.9811
|
15.2333
|
15.4697
|
mp-980
|
1
|
451821087097966.8
|
973999803541032.8
|
1725271790127813.8
|
2961281288052966.0
|
data_[U1Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.0231]
_cell_length_b [4.0231]
_cell_length_c [3.8469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [USi2]
_chemical_formula_sum '[U1 Si2]'
_cell_volume [53.9215]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 1 0.0000 0.0000 0.0000 1
Si Si1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
USi2
|
14.655
|
14.9886
|
15.2369
|
15.4715
|
mp-981
|
0
|
1849923749800252.0
|
2073660100787007.2
|
2018652764538976.8
|
1889935227123478.0
|
data_[Sr4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8659]
_cell_length_b [5.8659]
_cell_length_c [5.8659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SrF2]
_chemical_formula_sum '[Sr4 F8]'
_cell_volume [201.8383]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
F F1 8 0.2500 0.2500 0.2500 1
]
|
6.75280423008146
|
Ricci_MP
|
SrF2
|
15.2672
|
15.3167
|
15.3051
|
15.2764
|
mp-981
|
1
|
259164990419856.6
|
629997395817105.4
|
1047895313186954.4
|
1666983544064309.8
|
data_[Sr4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8659]
_cell_length_b [5.8659]
_cell_length_c [5.8659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SrF2]
_chemical_formula_sum '[Sr4 F8]'
_cell_volume [201.8383]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.0000 1
F F1 8 0.2500 0.2500 0.2500 1
]
|
6.75280423008146
|
Ricci_MP
|
SrF2
|
14.4136
|
14.7993
|
15.0203
|
15.2219
|
mp-983
|
0
|
3971723842737.287
|
40151095168150.15
|
146090377708937.75
|
449145664700668.56
|
data_[Rh4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.0998]
_cell_length_b [6.0998]
_cell_length_c [6.0998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [RhSe2]
_chemical_formula_sum '[Rh4 Se8]'
_cell_volume [226.9592]
_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
[
Rh Rh0 4 0.0000 0.0000 0.0000 1
Se Se1 8 0.1219 0.6219 0.8781 1
]
|
0.0
|
Ricci_MP
|
RhSe2
|
12.599
|
13.6037
|
14.1646
|
14.6524
|
mp-983
|
1
|
33892108333.361416
|
19330963219898.31
|
107220137527978.7
|
385836164506803.7
|
data_[Rh4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.0998]
_cell_length_b [6.0998]
_cell_length_c [6.0998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [RhSe2]
_chemical_formula_sum '[Rh4 Se8]'
_cell_volume [226.9592]
_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
[
Rh Rh0 4 0.0000 0.0000 0.0000 1
Se Se1 8 0.1219 0.6219 0.8781 1
]
|
0.0
|
Ricci_MP
|
RhSe2
|
10.5301
|
13.2863
|
14.0303
|
14.5864
|
mp-984
|
0
|
1960130700782194.5
|
2762238177340598.5
|
3329846882823957.0
|
3954257677072121.5
|
data_[B2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.5124]
_cell_length_b [2.5124]
_cell_length_c [7.7073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BN]
_chemical_formula_sum '[B2 N2]'
_cell_volume [42.1326]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 2 0.3333 0.6667 0.2500 1
N N1 2 0.3333 0.6667 0.7500 1
]
|
4.48170131605007
|
Ricci_MP
|
BN
|
15.2923
|
15.4413
|
15.5224
|
15.5971
|
mp-984
|
1
|
2380174274182714.5
|
4075144173969951.0
|
5300396832112463.0
|
6375581984790608.0
|
data_[B2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [2.5124]
_cell_length_b [2.5124]
_cell_length_c [7.7073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BN]
_chemical_formula_sum '[B2 N2]'
_cell_volume [42.1326]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 2 0.3333 0.6667 0.2500 1
N N1 2 0.3333 0.6667 0.7500 1
]
|
4.48170131605007
|
Ricci_MP
|
BN
|
15.3766
|
15.6101
|
15.7243
|
15.8045
|
mp-985
|
0
|
170648113826520.78
|
323430750382589.4
|
639527798271523.5
|
1354439959772730.0
|
data_[Tm1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4151]
_cell_length_b [3.4151]
_cell_length_c [3.4151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TmCu]
_chemical_formula_sum '[Tm1 Cu1]'
_cell_volume [39.8303]
_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
[
Tm Tm0 1 0.5000 0.5000 0.5000 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TmCu
|
14.2321
|
14.5098
|
14.8059
|
15.1318
|
mp-985
|
1
|
158422383982029.97
|
325617711883574.9
|
646270212265511.9
|
1368177460762694.0
|
data_[Tm1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4151]
_cell_length_b [3.4151]
_cell_length_c [3.4151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TmCu]
_chemical_formula_sum '[Tm1 Cu1]'
_cell_volume [39.8303]
_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
[
Tm Tm0 1 0.5000 0.5000 0.5000 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TmCu
|
14.1998
|
14.5127
|
14.8104
|
15.1361
|
mp-986
|
0
|
1261727093405271.8
|
3369971039035041.0
|
5743622131183059.0
|
9331783331270608.0
|
data_[Ce1Zn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.6122]
_cell_length_b [3.6122]
_cell_length_c [3.6122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CeZn]
_chemical_formula_sum '[Ce1 Zn1]'
_cell_volume [47.1329]
_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
Zn Zn1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CeZn
|
15.101
|
15.5276
|
15.7592
|
15.97
|
mp-986
|
1
|
1265095316405788.2
|
3368442734767056.5
|
5741877078236518.0
|
9330263256529328.0
|
data_[Ce1Zn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.6122]
_cell_length_b [3.6122]
_cell_length_c [3.6122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CeZn]
_chemical_formula_sum '[Ce1 Zn1]'
_cell_volume [47.1329]
_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
Zn Zn1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CeZn
|
15.1021
|
15.5274
|
15.7591
|
15.9699
|
mp-987
|
0
|
13214146468732.46
|
3081254965674.132
|
907680902836.6783
|
839477676603.023
|
data_[Zn1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [2.9606]
_cell_length_b [2.9606]
_cell_length_c [2.9606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ZnCu]
_chemical_formula_sum '[Zn1 Cu1]'
_cell_volume [25.9494]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.5000 0.5000 0.5000 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ZnCu
|
13.121
|
12.4887
|
11.9579
|
11.924
|
mp-987
|
1
|
36123371288580.71
|
4312555595192.0464
|
789075336518.0238
|
470105162673.6733
|
data_[Zn1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [2.9606]
_cell_length_b [2.9606]
_cell_length_c [2.9606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ZnCu]
_chemical_formula_sum '[Zn1 Cu1]'
_cell_volume [25.9494]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.5000 0.5000 0.5000 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ZnCu
|
13.5578
|
12.6347
|
11.8971
|
11.6722
|
mp-988
|
0
|
809127901075079.5
|
1327467563906250.8
|
1689193665812190.8
|
2010772022348085.5
|
data_[Si6N8]
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 [P6_3/m]
_cell_length_a [7.6603]
_cell_length_b [7.6603]
_cell_length_c [2.9251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Si3N4]
_chemical_formula_sum '[Si6 N8]'
_cell_volume [148.6489]
_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
[
Si Si0 6 0.1749 0.4061 0.7500 1
N N1 6 0.0307 0.3299 0.2500 1
N N2 2 0.3333 0.6667 0.7500 1
]
|
4.24399627234104
|
Ricci_MP
|
Si3N4
|
14.908
|
15.123
|
15.2277
|
15.3034
|
mp-988
|
1
|
611033998087450.9
|
1425181980120782.8
|
2524040858570421.0
|
4080822558051848.0
|
data_[Si6N8]
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 [P6_3/m]
_cell_length_a [7.6603]
_cell_length_b [7.6603]
_cell_length_c [2.9251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Si3N4]
_chemical_formula_sum '[Si6 N8]'
_cell_volume [148.6489]
_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
[
Si Si0 6 0.1749 0.4061 0.7500 1
N N1 6 0.0307 0.3299 0.2500 1
N N2 2 0.3333 0.6667 0.7500 1
]
|
4.24399627234104
|
Ricci_MP
|
Si3N4
|
14.7861
|
15.1539
|
15.4021
|
15.6107
|
mp-990
|
0
|
9093208855608.977
|
14168809948938.42
|
8160333879078.656
|
11134140619296.932
|
data_[Ho2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7417]
_cell_length_b [3.7417]
_cell_length_c [9.0506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [HoAu2]
_chemical_formula_sum '[Ho2 Au4]'
_cell_volume [126.7110]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0000 0.0000 0.0000 1
Au Au1 4 0.0000 0.0000 0.3356 1
]
|
0.0
|
Ricci_MP
|
HoAu2
|
12.9587
|
13.1513
|
12.9117
|
13.0467
|
mp-990
|
1
|
5704477865430.287
|
6867147497196.796
|
2399817313094.278
|
18987158104692.605
|
data_[Ho2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7417]
_cell_length_b [3.7417]
_cell_length_c [9.0506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [HoAu2]
_chemical_formula_sum '[Ho2 Au4]'
_cell_volume [126.7110]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0000 0.0000 0.0000 1
Au Au1 4 0.0000 0.0000 0.3356 1
]
|
0.0
|
Ricci_MP
|
HoAu2
|
12.7562
|
12.8368
|
12.3802
|
13.2785
|
mp-992
|
0
|
236475631977608.4
|
492737645891254.8
|
852269557801675.6
|
1425876207992656.2
|
data_[Ca1Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.2984]
_cell_length_b [4.2984]
_cell_length_c [4.3879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [CaGa2]
_chemical_formula_sum '[Ca1 Ga2]'
_cell_volume [70.2105]
_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
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
CaGa2
|
14.3738
|
14.6926
|
14.9306
|
15.1541
|
mp-992
|
1
|
226688400846172.6
|
479542386128728.56
|
834315226243899.4
|
1391321555368993.5
|
data_[Ca1Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.2984]
_cell_length_b [4.2984]
_cell_length_c [4.3879]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [CaGa2]
_chemical_formula_sum '[Ca1 Ga2]'
_cell_volume [70.2105]
_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
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
CaGa2
|
14.3554
|
14.6808
|
14.9213
|
15.1434
|
mp-994
|
0
|
2941977723310.7383
|
11713035355611.855
|
24393005138858.016
|
47820590320488.26
|
data_[Y4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6797]
_cell_length_b [5.6797]
_cell_length_c [5.6797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YP]
_chemical_formula_sum '[Y4 P4]'
_cell_volume [183.2245]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
YP
|
12.4686
|
13.0687
|
13.3873
|
13.6796
|
mp-994
|
1
|
13976715278989.768
|
32446342077491.95
|
66799838829503.49
|
139159286345561.58
|
data_[Y4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6797]
_cell_length_b [5.6797]
_cell_length_c [5.6797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YP]
_chemical_formula_sum '[Y4 P4]'
_cell_volume [183.2245]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
YP
|
13.1454
|
13.5112
|
13.8248
|
14.1435
|
mp-996
|
0
|
791450297019910.0
|
1471807565116156.2
|
1796131113254484.0
|
1861076398835050.8
|
data_[Os2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.5165]
_cell_length_b [4.5165]
_cell_length_c [3.2224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [OsO2]
_chemical_formula_sum '[Os2 O4]'
_cell_volume [65.7322]
_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
[
Os Os0 2 0.0000 0.0000 0.0000 1
O O1 4 0.1916 0.8084 0.5000 1
]
|
0.0
|
Ricci_MP
|
OsO2
|
14.8984
|
15.1679
|
15.2543
|
15.2698
|
mp-996
|
1
|
747167157902190.6
|
1377322640884460.0
|
1674215060101340.8
|
1748636028902673.0
|
data_[Os2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Os 2.2000 1.3000 0.6730
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.5165]
_cell_length_b [4.5165]
_cell_length_c [3.2224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [OsO2]
_chemical_formula_sum '[Os2 O4]'
_cell_volume [65.7322]
_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
[
Os Os0 2 0.0000 0.0000 0.0000 1
O O1 4 0.1916 0.8084 0.5000 1
]
|
0.0
|
Ricci_MP
|
OsO2
|
14.8734
|
15.139
|
15.2238
|
15.2427
|
mp-998
|
0
|
283954107315848.06
|
486791249804576.94
|
797329453180203.0
|
1168907975096944.5
|
data_[Al8Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.0798]
_cell_length_b [6.0798]
_cell_length_c [4.8186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Al2Cu]
_chemical_formula_sum '[Al8 Cu4]'
_cell_volume [178.1163]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1576 0.3424 0.5000 1
Cu Cu1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Al2Cu
|
14.4532
|
14.6873
|
14.9016
|
15.0678
|
mp-998
|
1
|
316915859053222.7
|
536115164582100.3
|
857247099189567.4
|
1222873404877221.0
|
data_[Al8Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.0798]
_cell_length_b [6.0798]
_cell_length_c [4.8186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Al2Cu]
_chemical_formula_sum '[Al8 Cu4]'
_cell_volume [178.1163]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 8 0.1576 0.3424 0.5000 1
Cu Cu1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Al2Cu
|
14.5009
|
14.7293
|
14.9331
|
15.0874
|
mp-1000
|
0
|
1273433083533167.5
|
2295076979983993.0
|
3176665046414702.0
|
4178109701544376.0
|
data_[Ba4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0898]
_cell_length_b [7.0898]
_cell_length_c [7.0898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BaTe]
_chemical_formula_sum '[Ba4 Te4]'
_cell_volume [356.3643]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.0000 0.5000 1
]
|
1.5929952282401902
|
Ricci_MP
|
BaTe
|
15.105
|
15.3608
|
15.502
|
15.621
|
mp-1000
|
1
|
1048184339692360.0
|
2100913478358806.8
|
3085297396736671.5
|
4384258409687961.5
|
data_[Ba4Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0898]
_cell_length_b [7.0898]
_cell_length_c [7.0898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BaTe]
_chemical_formula_sum '[Ba4 Te4]'
_cell_volume [356.3643]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.0000 0.5000 1
]
|
1.5929952282401902
|
Ricci_MP
|
BaTe
|
15.0204
|
15.3224
|
15.4893
|
15.6419
|
mp-1001
|
0
|
12065190418429.145
|
18567893299018.254
|
22569944916886.266
|
26210532741602.66
|
data_[Ba4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.2609]
_cell_length_b [4.4839]
_cell_length_c [7.3378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaN2]
_chemical_formula_sum '[Ba4 N8]'
_cell_volume [230.6749]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2115 0.7500 1
N N1 8 0.2032 0.3517 0.4541 1
]
|
0.0
|
Ricci_MP
|
BaN2
|
13.0815
|
13.2688
|
13.3535
|
13.4185
|
mp-1001
|
1
|
10077653137033.17
|
15315265667256.36
|
18028955960162.816
|
19509690715980.01
|
data_[Ba4N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.2609]
_cell_length_b [4.4839]
_cell_length_c [7.3378]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0771]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaN2]
_chemical_formula_sum '[Ba4 N8]'
_cell_volume [230.6749]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.2115 0.7500 1
N N1 8 0.2032 0.3517 0.4541 1
]
|
0.0
|
Ricci_MP
|
BaN2
|
13.0034
|
13.1851
|
13.256
|
13.2903
|
mp-1005
|
0
|
420104540096072.0
|
679644578933683.4
|
1050781927290679.0
|
1632507735211850.0
|
data_[Fe4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.1480]
_cell_length_b [3.0526]
_cell_length_c [5.7591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [FeP]
_chemical_formula_sum '[Fe4 P4]'
_cell_volume [90.5034]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0011 0.2500 0.2016 1
P P1 4 0.1908 0.2500 0.5672 1
]
|
0.0
|
Ricci_MP
|
FeP
|
14.6234
|
14.8323
|
15.0215
|
15.2129
|
mp-1005
|
1
|
460857232270006.2
|
707188536542909.1
|
1071769820613501.4
|
1649044072443231.2
|
data_[Fe4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.1480]
_cell_length_b [3.0526]
_cell_length_c [5.7591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [FeP]
_chemical_formula_sum '[Fe4 P4]'
_cell_volume [90.5034]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0011 0.2500 0.2016 1
P P1 4 0.1908 0.2500 0.5672 1
]
|
0.0
|
Ricci_MP
|
FeP
|
14.6636
|
14.8495
|
15.0301
|
15.2172
|
mp-1007
|
0
|
10017047674512.863
|
22051166711513.68
|
45267700882083.22
|
93250257393453.44
|
data_[Dy4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2042]
_cell_length_b [6.2042]
_cell_length_c [6.2042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [DySb]
_chemical_formula_sum '[Dy4 Sb4]'
_cell_volume [238.8143]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0000 0.0000 0.0000 1
Sb Sb1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
DySb
|
13.0007
|
13.3434
|
13.6558
|
13.9697
|
mp-1007
|
1
|
12538989311522.783
|
40728758927898.1
|
86952624579225.52
|
179729395240268.0
|
data_[Dy4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2042]
_cell_length_b [6.2042]
_cell_length_c [6.2042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [DySb]
_chemical_formula_sum '[Dy4 Sb4]'
_cell_volume [238.8143]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0000 0.0000 0.0000 1
Sb Sb1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
DySb
|
13.0983
|
13.6099
|
13.9393
|
14.2546
|
mp-1008
|
0
|
1307700695255737.2
|
3408115713484203.5
|
6205798017609253.0
|
1.0867488507750256e+16
|
data_[Ni1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.1524]
_cell_length_b [3.1524]
_cell_length_c [3.1524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NiHg]
_chemical_formula_sum '[Ni1 Hg1]'
_cell_volume [31.3260]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 1 0.5000 0.5000 0.5000 1
Hg Hg1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
NiHg
|
15.1165
|
15.5325
|
15.7928
|
16.0361
|
mp-1008
|
1
|
1297425712197044.2
|
3353161059353948.0
|
6124307908134405.0
|
1.0766721653116928e+16
|
data_[Ni1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.1524]
_cell_length_b [3.1524]
_cell_length_c [3.1524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NiHg]
_chemical_formula_sum '[Ni1 Hg1]'
_cell_volume [31.3260]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 1 0.5000 0.5000 0.5000 1
Hg Hg1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
NiHg
|
15.1131
|
15.5255
|
15.7871
|
16.0321
|
mp-1009
|
0
|
181375138080749.3
|
430408574270091.8
|
751414896008541.0
|
1211132560204620.2
|
data_[Sr4Si24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4890]
_cell_length_b [10.3316]
_cell_length_c [11.7092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrSi6]
_chemical_formula_sum '[Sr4 Si24]'
_cell_volume [543.0594]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.2756 0.2500 1
Si Si1 8 0.0000 0.0225 0.6007 1
Si Si2 8 0.0000 0.2461 0.5378 1
Si Si3 8 0.0000 0.4406 0.6473 1
]
|
0.0
|
Ricci_MP
|
SrSi6
|
14.2586
|
14.6339
|
14.8759
|
15.0832
|
mp-1009
|
1
|
192803218419359.4
|
430883121559761.94
|
751367553627774.5
|
1217607335457444.5
|
data_[Sr4Si24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4890]
_cell_length_b [10.3316]
_cell_length_c [11.7092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrSi6]
_chemical_formula_sum '[Sr4 Si24]'
_cell_volume [543.0594]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.2756 0.2500 1
Si Si1 8 0.0000 0.0225 0.6007 1
Si Si2 8 0.0000 0.2461 0.5378 1
Si Si3 8 0.0000 0.4406 0.6473 1
]
|
0.0
|
Ricci_MP
|
SrSi6
|
14.2851
|
14.6344
|
14.8759
|
15.0855
|
mp-1010
|
0
|
9772353159179.744
|
29884469510298.91
|
62404782228126.414
|
128808583302862.3
|
data_[Mn2B8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [2.9542]
_cell_length_b [4.6330]
_cell_length_c [5.3737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MnB4]
_chemical_formula_sum '[Mn2 B8]'
_cell_volume [73.5500]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
B B1 8 0.0000 0.2029 0.3406 1
]
|
0.0
|
Ricci_MP
|
MnB4
|
12.99
|
13.4754
|
13.7952
|
14.1099
|
mp-1010
|
1
|
9414310487153.432
|
28851177865008.55
|
60455205043201.82
|
125250320586302.05
|
data_[Mn2B8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [2.9542]
_cell_length_b [4.6330]
_cell_length_c [5.3737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [MnB4]
_chemical_formula_sum '[Mn2 B8]'
_cell_volume [73.5500]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
B B1 8 0.0000 0.2029 0.3406 1
]
|
0.0
|
Ricci_MP
|
MnB4
|
12.9738
|
13.4602
|
13.7814
|
14.0978
|
mp-1014
|
0
|
40180534576030.74
|
134031626294418.44
|
245698506416749.25
|
318418843781852.7
|
data_[Zr4Mn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.9319]
_cell_length_b [4.9319]
_cell_length_c [8.2514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ZrMn2]
_chemical_formula_sum '[Zr4 Mn8]'
_cell_volume [173.8164]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.3333 0.6667 0.0642 1
Mn Mn1 6 0.1695 0.3390 0.7500 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ZrMn2
|
13.604
|
14.1272
|
14.3904
|
14.503
|
mp-1014
|
1
|
40669528544542.66
|
130475892552940.16
|
240031677714159.5
|
314498986334059.44
|
data_[Zr4Mn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.9319]
_cell_length_b [4.9319]
_cell_length_c [8.2514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ZrMn2]
_chemical_formula_sum '[Zr4 Mn8]'
_cell_volume [173.8164]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.3333 0.6667 0.0642 1
Mn Mn1 6 0.1695 0.3390 0.7500 1
Mn Mn2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ZrMn2
|
13.6093
|
14.1155
|
14.3803
|
14.4976
|
mp-1015
|
0
|
313628758090563.75
|
487798158539295.2
|
570806640934139.6
|
744957983372755.5
|
data_[Zr8Mn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.9452]
_cell_length_b [4.9452]
_cell_length_c [16.4153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ZrMn2]
_chemical_formula_sum '[Zr8 Mn16]'
_cell_volume [347.6531]
_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 4 0.0000 0.0000 0.0930 1
Zr Zr1 4 0.3333 0.6667 0.8433 1
Mn Mn2 6 0.0000 0.5000 0.0000 1
Mn Mn3 6 0.1639 0.3279 0.2500 1
Mn Mn4 4 0.3333 0.6667 0.1251 1
]
|
0.0
|
Ricci_MP
|
ZrMn2
|
14.4964
|
14.6882
|
14.7565
|
14.8721
|
mp-1015
|
1
|
303899502257518.44
|
476410099744751.2
|
564073376555801.4
|
745181233518184.4
|
data_[Zr8Mn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.9452]
_cell_length_b [4.9452]
_cell_length_c [16.4153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ZrMn2]
_chemical_formula_sum '[Zr8 Mn16]'
_cell_volume [347.6531]
_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 4 0.0000 0.0000 0.0930 1
Zr Zr1 4 0.3333 0.6667 0.8433 1
Mn Mn2 6 0.0000 0.5000 0.0000 1
Mn Mn3 6 0.1639 0.3279 0.2500 1
Mn Mn4 4 0.3333 0.6667 0.1251 1
]
|
0.0
|
Ricci_MP
|
ZrMn2
|
14.4827
|
14.678
|
14.7513
|
14.8723
|
mp-1017
|
0
|
2237571027326474.5
|
2794639665842378.5
|
3106041507606368.5
|
3373254835705863.5
|
data_[Zr6O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [5.6677]
_cell_length_b [5.6677]
_cell_length_c [5.2347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [Zr3O]
_chemical_formula_sum '[Zr6 O2]'
_cell_volume [145.6245]
_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 0.3384 0.0000 1
O O1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Zr3O
|
15.3498
|
15.4463
|
15.4922
|
15.528
|
mp-1017
|
1
|
2100299411572774.0
|
2733718478356942.5
|
3099625044062805.0
|
3395445255531001.0
|
data_[Zr6O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [5.6677]
_cell_length_b [5.6677]
_cell_length_c [5.2347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [Zr3O]
_chemical_formula_sum '[Zr6 O2]'
_cell_volume [145.6245]
_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 0.3384 0.0000 1
O O1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Zr3O
|
15.3223
|
15.4368
|
15.4913
|
15.5309
|
mp-1019
|
0
|
815108489077378.1
|
864282031946381.6
|
736380076977323.4
|
719520636567498.9
|
data_[Y8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1748]
_cell_length_b [7.1748]
_cell_length_c [7.1748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YNi2]
_chemical_formula_sum '[Y8 Ni16]'
_cell_volume [369.3494]
_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
[
Y Y0 8 0.0000 0.0000 0.5000 1
Ni Ni1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
YNi2
|
14.9112
|
14.9367
|
14.8671
|
14.857
|
mp-1019
|
1
|
883718512779649.5
|
961554945098316.0
|
820162436615965.6
|
775525922598521.5
|
data_[Y8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1748]
_cell_length_b [7.1748]
_cell_length_c [7.1748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YNi2]
_chemical_formula_sum '[Y8 Ni16]'
_cell_volume [369.3494]
_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
[
Y Y0 8 0.0000 0.0000 0.5000 1
Ni Ni1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
YNi2
|
14.9463
|
14.983
|
14.9139
|
14.8896
|
mp-1020
|
0
|
69857145559324.02
|
159780147388650.62
|
341247692987627.2
|
913744604656744.0
|
data_[Ta1Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9044]
_cell_length_b [3.9044]
_cell_length_c [3.9044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TaRh3]
_chemical_formula_sum '[Ta1 Rh3]'
_cell_volume [59.5212]
_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
[
Ta Ta0 1 0.0000 0.0000 0.0000 1
Rh Rh1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TaRh3
|
13.8442
|
14.2035
|
14.5331
|
14.9608
|
mp-1020
|
1
|
71824478790548.28
|
159971010020215.2
|
344560817285702.5
|
925814280823400.0
|
data_[Ta1Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9044]
_cell_length_b [3.9044]
_cell_length_c [3.9044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TaRh3]
_chemical_formula_sum '[Ta1 Rh3]'
_cell_volume [59.5212]
_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
[
Ta Ta0 1 0.0000 0.0000 0.0000 1
Rh Rh1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TaRh3
|
13.8563
|
14.204
|
14.5373
|
14.9665
|
mp-1022
|
0
|
456882406780627.8
|
505118585480609.5
|
515603758723684.3
|
501965766354806.0
|
data_[K8S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4646]
_cell_length_b [7.4646]
_cell_length_c [7.4646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2S]
_chemical_formula_sum '[K8 S4]'
_cell_volume [415.9281]
_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 8 0.2500 0.2500 0.2500 1
S S1 4 0.0000 0.0000 0.0000 1
]
|
2.3229950230524103
|
Ricci_MP
|
K2S
|
14.6598
|
14.7034
|
14.7123
|
14.7007
|
mp-1022
|
1
|
178261162805477.38
|
474077194779419.2
|
841783197923388.4
|
1431300774351506.2
|
data_[K8S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4646]
_cell_length_b [7.4646]
_cell_length_c [7.4646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2S]
_chemical_formula_sum '[K8 S4]'
_cell_volume [415.9281]
_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 8 0.2500 0.2500 0.2500 1
S S1 4 0.0000 0.0000 0.0000 1
]
|
2.3229950230524103
|
Ricci_MP
|
K2S
|
14.2511
|
14.6758
|
14.9252
|
15.1557
|
mp-1023
|
0
|
16213178227441.084
|
120886037852897.0
|
225625684273368.84
|
385310465647560.7
|
data_[Ho4Co34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.2797]
_cell_length_b [8.2797]
_cell_length_c [8.0820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ho2Co17]
_chemical_formula_sum '[Ho4 Co34]'
_cell_volume [479.8204]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0000 0.0000 0.2500 1
Ho Ho1 2 0.3333 0.6667 0.7500 1
Co Co2 12 0.0461 0.3744 0.2500 1
Co Co3 12 0.1666 0.3331 0.5220 1
Co Co4 6 0.0000 0.5000 0.0000 1
Co Co5 4 0.3333 0.6667 0.1065 1
]
|
0.0
|
Ricci_MP
|
Ho2Co17
|
13.2099
|
14.0824
|
14.3534
|
14.5858
|
mp-1023
|
1
|
15872410165350.156
|
122605262010648.77
|
228732315040736.28
|
389690971971419.8
|
data_[Ho4Co34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.2797]
_cell_length_b [8.2797]
_cell_length_c [8.0820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ho2Co17]
_chemical_formula_sum '[Ho4 Co34]'
_cell_volume [479.8204]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.0000 0.0000 0.2500 1
Ho Ho1 2 0.3333 0.6667 0.7500 1
Co Co2 12 0.0461 0.3744 0.2500 1
Co Co3 12 0.1666 0.3331 0.5220 1
Co Co4 6 0.0000 0.5000 0.0000 1
Co Co5 4 0.3333 0.6667 0.1065 1
]
|
0.0
|
Ricci_MP
|
Ho2Co17
|
13.2006
|
14.0885
|
14.3593
|
14.5907
|
mp-1024
|
0
|
685558964353263.1
|
1599338947174904.8
|
2574740102218203.5
|
3994384128271308.0
|
data_[Ca6Ge12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0493]
_cell_length_b [4.0493]
_cell_length_c [30.4634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaGe2]
_chemical_formula_sum '[Ca6 Ge12]'
_cell_volume [432.5774]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0000 0.0000 0.0808 1
Ge Ge1 6 0.0000 0.0000 0.1852 1
Ge Ge2 6 0.0000 0.0000 0.3505 1
]
|
0.0
|
Ricci_MP
|
CaGe2
|
14.836
|
15.2039
|
15.4107
|
15.6014
|
mp-1024
|
1
|
892910006901686.6
|
2198196391158630.0
|
3555577123298172.0
|
5386663938457993.0
|
data_[Ca6Ge12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0493]
_cell_length_b [4.0493]
_cell_length_c [30.4634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaGe2]
_chemical_formula_sum '[Ca6 Ge12]'
_cell_volume [432.5774]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 6 0.0000 0.0000 0.0808 1
Ge Ge1 6 0.0000 0.0000 0.1852 1
Ge Ge2 6 0.0000 0.0000 0.3505 1
]
|
0.0
|
Ricci_MP
|
CaGe2
|
14.9508
|
15.3421
|
15.5509
|
15.7313
|
mp-1025
|
0
|
150599299657812.28
|
581665532019323.4
|
1318700203485833.2
|
2798155920205348.5
|
data_[Th1Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.8207]
_cell_length_b [4.8207]
_cell_length_c [3.4469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ThAu2]
_chemical_formula_sum '[Th1 Au2]'
_cell_volume [69.3712]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 1 0.0000 0.0000 0.0000 1
Au Au1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
ThAu2
|
14.1778
|
14.7647
|
15.1201
|
15.4469
|
mp-1025
|
1
|
138914837569938.42
|
550927636488104.5
|
1284745176090441.2
|
2780102400468529.0
|
data_[Th1Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.8207]
_cell_length_b [4.8207]
_cell_length_c [3.4469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ThAu2]
_chemical_formula_sum '[Th1 Au2]'
_cell_volume [69.3712]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 1 0.0000 0.0000 0.0000 1
Au Au1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
ThAu2
|
14.1427
|
14.7411
|
15.1088
|
15.4441
|
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