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-579
|
0
|
423581336017070.9
|
687117727781846.5
|
891629847669221.5
|
1105659401292704.6
|
data_[Cr4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.1081]
_cell_length_b [4.1081]
_cell_length_c [4.1081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CrC]
_chemical_formula_sum '[Cr4 C4]'
_cell_volume [69.3305]
_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
[
Cr Cr0 4 0.0000 0.0000 0.5000 1
C C1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
CrC
|
14.6269
|
14.837
|
14.9502
|
15.0436
|
mp-579
|
1
|
424459272676398.8
|
690609583471584.0
|
895806460526126.6
|
1107364620739484.4
|
data_[Cr4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.1081]
_cell_length_b [4.1081]
_cell_length_c [4.1081]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CrC]
_chemical_formula_sum '[Cr4 C4]'
_cell_volume [69.3305]
_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
[
Cr Cr0 4 0.0000 0.0000 0.5000 1
C C1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
CrC
|
14.6278
|
14.8392
|
14.9522
|
15.0443
|
mp-580
|
0
|
1176932116378905.2
|
188662056936032.4
|
109098918697537.48
|
248316049695039.5
|
data_[Pu1B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.1574]
_cell_length_b [3.1574]
_cell_length_c [3.9910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [PuB2]
_chemical_formula_sum '[Pu1 B2]'
_cell_volume [34.4561]
_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
[
Pu Pu0 1 0.0000 0.0000 0.0000 1
B B1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
PuB2
|
15.0708
|
14.2757
|
14.0378
|
14.395
|
mp-580
|
1
|
1253196099923252.0
|
210559476062467.72
|
110531808697871.8
|
247629882356067.88
|
data_[Pu1B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.1574]
_cell_length_b [3.1574]
_cell_length_c [3.9910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [PuB2]
_chemical_formula_sum '[Pu1 B2]'
_cell_volume [34.4561]
_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
[
Pu Pu0 1 0.0000 0.0000 0.0000 1
B B1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
PuB2
|
15.098
|
14.3234
|
14.0435
|
14.3938
|
mp-582
|
0
|
1475271843199.55
|
24635825147215.08
|
19469272338739.344
|
465512419592.63983
|
data_[Ce8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6286]
_cell_length_b [7.6286]
_cell_length_c [7.6286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CeIr2]
_chemical_formula_sum '[Ce8 Ir16]'
_cell_volume [443.9424]
_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 0.5000 1
Ir Ir1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
CeIr2
|
12.1689
|
13.3916
|
13.2893
|
11.6679
|
mp-582
|
1
|
784721370525.9448
|
20666583610075.383
|
15456440610155.006
|
76520728545.61526
|
data_[Ce8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6286]
_cell_length_b [7.6286]
_cell_length_c [7.6286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CeIr2]
_chemical_formula_sum '[Ce8 Ir16]'
_cell_volume [443.9424]
_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 0.5000 1
Ir Ir1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
CeIr2
|
11.8947
|
13.3153
|
13.1891
|
10.8838
|
mp-583
|
0
|
426005454907342.4
|
859962481110360.0
|
1377112067136503.0
|
2269159604277366.5
|
data_[Co4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3157]
_cell_length_b [3.4690]
_cell_length_c [5.8250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CoAs]
_chemical_formula_sum '[Co4 As4]'
_cell_volume [107.4129]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0009 0.2500 0.1976 1
As As1 4 0.2002 0.2500 0.5885 1
]
|
0.0
|
Ricci_MP
|
CoAs
|
14.6294
|
14.9345
|
15.139
|
15.3559
|
mp-583
|
1
|
435071841087061.7
|
893911303837081.1
|
1432389111050742.8
|
2346143937896542.0
|
data_[Co4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.3157]
_cell_length_b [3.4690]
_cell_length_c [5.8250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CoAs]
_chemical_formula_sum '[Co4 As4]'
_cell_volume [107.4129]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0009 0.2500 0.1976 1
As As1 4 0.2002 0.2500 0.5885 1
]
|
0.0
|
Ricci_MP
|
CoAs
|
14.6386
|
14.9513
|
15.1561
|
15.3704
|
mp-588
|
0
|
667422029569443.6
|
729555019553180.5
|
698914009379966.1
|
621631275854494.6
|
data_[Ga6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.0897]
_cell_length_b [5.0897]
_cell_length_c [13.2662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [GaF3]
_chemical_formula_sum '[Ga6 F18]'
_cell_volume [297.6180]
_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
[
Ga Ga0 6 0.0000 0.0000 0.0000 1
F F1 18 0.0000 0.3910 0.7500 1
]
|
4.70499793200523
|
Ricci_MP
|
GaF3
|
14.8244
|
14.8631
|
14.8444
|
14.7935
|
mp-588
|
1
|
248963850050809.72
|
613772521257148.6
|
1030646998040482.0
|
1656582309085978.0
|
data_[Ga6F18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.0897]
_cell_length_b [5.0897]
_cell_length_c [13.2662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [GaF3]
_chemical_formula_sum '[Ga6 F18]'
_cell_volume [297.6180]
_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
[
Ga Ga0 6 0.0000 0.0000 0.0000 1
F F1 18 0.0000 0.3910 0.7500 1
]
|
4.70499793200523
|
Ricci_MP
|
GaF3
|
14.3961
|
14.788
|
15.0131
|
15.2192
|
mp-590
|
0
|
29194201737388.062
|
34698595525042.97
|
46485710057305.6
|
157255412737681.28
|
data_[Ni2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6458]
_cell_length_b [3.6458]
_cell_length_c [5.0451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NiAs]
_chemical_formula_sum '[Ni2 As2]'
_cell_volume [58.0743]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
As As1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
NiAs
|
13.4653
|
13.5403
|
13.6673
|
14.1966
|
mp-590
|
1
|
27527507730776.938
|
25104003166983.02
|
36161165054823.47
|
149119374953991.88
|
data_[Ni2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6458]
_cell_length_b [3.6458]
_cell_length_c [5.0451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NiAs]
_chemical_formula_sum '[Ni2 As2]'
_cell_volume [58.0743]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
As As1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
NiAs
|
13.4398
|
13.3997
|
13.5582
|
14.1735
|
mp-593
|
0
|
663857437874588.5
|
1114958026869850.8
|
1326071848250698.5
|
1251397583738214.5
|
data_[Al16Cu36]
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 [P-43m]
_cell_length_a [8.7015]
_cell_length_b [8.7015]
_cell_length_c [8.7015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Al4Cu9]
_chemical_formula_sum '[Al16 Cu36]'
_cell_volume [658.8350]
_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 12 0.1902 0.1902 0.5342 1
Al Al1 4 0.1212 0.1212 0.1212 1
Cu Cu2 12 0.0302 0.3163 0.3163 1
Cu Cu3 6 0.0000 0.0000 0.3557 1
Cu Cu4 6 0.1450 0.5000 0.5000 1
Cu Cu5 4 0.1693 0.1693 0.8307 1
Cu Cu6 4 0.3253 0.6747 0.6747 1
Cu Cu7 4 0.3939 0.3939 0.6061 1
]
|
0.0
|
Ricci_MP
|
Al4Cu9
|
14.8221
|
15.0473
|
15.1226
|
15.0974
|
mp-593
|
1
|
519150373817725.25
|
883148543202638.1
|
1102495839770513.2
|
1095249340650752.6
|
data_[Al16Cu36]
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 [P-43m]
_cell_length_a [8.7015]
_cell_length_b [8.7015]
_cell_length_c [8.7015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Al4Cu9]
_chemical_formula_sum '[Al16 Cu36]'
_cell_volume [658.8350]
_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 12 0.1902 0.1902 0.5342 1
Al Al1 4 0.1212 0.1212 0.1212 1
Cu Cu2 12 0.0302 0.3163 0.3163 1
Cu Cu3 6 0.0000 0.0000 0.3557 1
Cu Cu4 6 0.1450 0.5000 0.5000 1
Cu Cu5 4 0.1693 0.1693 0.8307 1
Cu Cu6 4 0.3253 0.6747 0.6747 1
Cu Cu7 4 0.3939 0.3939 0.6061 1
]
|
0.0
|
Ricci_MP
|
Al4Cu9
|
14.7153
|
14.946
|
15.0424
|
15.0395
|
mp-594
|
0
|
1421573261487990.0
|
2290384889280012.5
|
2321003949550413.0
|
2007940598047920.8
|
data_[Ni2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4387]
_cell_length_b [3.4387]
_cell_length_c [5.1816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NiS]
_chemical_formula_sum '[Ni2 S2]'
_cell_volume [53.0609]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
NiS
|
15.1528
|
15.3599
|
15.3657
|
15.3028
|
mp-594
|
1
|
1654816196171964.8
|
2595045465586386.0
|
2589997581220092.5
|
2186708855026620.0
|
data_[Ni2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4387]
_cell_length_b [3.4387]
_cell_length_c [5.1816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NiS]
_chemical_formula_sum '[Ni2 S2]'
_cell_volume [53.0609]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
NiS
|
15.2187
|
15.4141
|
15.4133
|
15.3398
|
mp-597
|
0
|
400186001494668.56
|
654917594847233.4
|
866445942564073.6
|
1399429242228513.2
|
data_[Ti9Ni9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [7.2465]
_cell_length_b [7.2465]
_cell_length_c [5.3974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [TiNi]
_chemical_formula_sum '[Ti9 Ni9]'
_cell_volume [245.4587]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 0.0000 0.3457 0.3330 1
Ti Ti1 3 0.0000 0.6852 0.6355 1
Ti Ti2 2 0.3333 0.6667 0.0181 1
Ti Ti3 1 0.0000 0.0000 0.9357 1
Ni Ni4 3 0.0000 0.3596 0.8406 1
Ni Ni5 3 0.0000 0.6878 0.1192 1
Ni Ni6 2 0.3333 0.6667 0.5580 1
Ni Ni7 1 0.0000 0.0000 0.3844 1
]
|
0.0
|
Ricci_MP
|
TiNi
|
14.6023
|
14.8162
|
14.9377
|
15.146
|
mp-597
|
1
|
407306185046539.25
|
650627215292053.0
|
855560863068321.5
|
1381391515295264.8
|
data_[Ti9Ni9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [7.2465]
_cell_length_b [7.2465]
_cell_length_c [5.3974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [TiNi]
_chemical_formula_sum '[Ti9 Ni9]'
_cell_volume [245.4587]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 3 0.0000 0.3457 0.3330 1
Ti Ti1 3 0.0000 0.6852 0.6355 1
Ti Ti2 2 0.3333 0.6667 0.0181 1
Ti Ti3 1 0.0000 0.0000 0.9357 1
Ni Ni4 3 0.0000 0.3596 0.8406 1
Ni Ni5 3 0.0000 0.6878 0.1192 1
Ni Ni6 2 0.3333 0.6667 0.5580 1
Ni Ni7 1 0.0000 0.0000 0.3844 1
]
|
0.0
|
Ricci_MP
|
TiNi
|
14.6099
|
14.8133
|
14.9323
|
15.1403
|
mp-602
|
0
|
965135083631850.4
|
1507326090724667.0
|
1800314210297695.2
|
1939383802556298.5
|
data_[Te4Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5587]
_cell_length_b [3.5587]
_cell_length_c [15.3466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Te2Mo]
_chemical_formula_sum '[Te4 Mo2]'
_cell_volume [168.3175]
_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
[
Te Te0 4 0.3333 0.6667 0.6321 1
Mo Mo1 2 0.3333 0.6667 0.2500 1
]
|
1.0112974754649702
|
Ricci_MP
|
Te2Mo
|
14.9846
|
15.1782
|
15.2553
|
15.2877
|
mp-602
|
1
|
2362223039412827.5
|
3419117841719388.5
|
3836830485445330.5
|
3874868853557710.5
|
data_[Te4Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5587]
_cell_length_b [3.5587]
_cell_length_c [15.3466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Te2Mo]
_chemical_formula_sum '[Te4 Mo2]'
_cell_volume [168.3175]
_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
[
Te Te0 4 0.3333 0.6667 0.6321 1
Mo Mo1 2 0.3333 0.6667 0.2500 1
]
|
1.0112974754649702
|
Ricci_MP
|
Te2Mo
|
15.3733
|
15.5339
|
15.584
|
15.5883
|
mp-603
|
0
|
34104193382939.06
|
173589912141.88403
|
101034716746.86205
|
421769458162.9573
|
data_[Be16Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.4198]
_cell_length_b [6.4198]
_cell_length_c [6.4198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Be2Ag]
_chemical_formula_sum '[Be16 Ag8]'
_cell_volume [264.5863]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 16 0.1250 0.1250 0.6250 1
Ag Ag1 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Be2Ag
|
13.5328
|
11.2395
|
11.0045
|
11.6251
|
mp-603
|
1
|
39567695230360.58
|
9080137129.287512
|
793821730884.1719
|
1160222556.4765463
|
data_[Be16Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.4198]
_cell_length_b [6.4198]
_cell_length_c [6.4198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Be2Ag]
_chemical_formula_sum '[Be16 Ag8]'
_cell_volume [264.5863]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 16 0.1250 0.1250 0.6250 1
Ag Ag1 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Be2Ag
|
13.5973
|
9.9581
|
11.8997
|
9.0645
|
mp-604
|
0
|
636795746629744.0
|
849770532563153.5
|
965715826438344.0
|
1040477293774002.6
|
data_[Nb8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9767]
_cell_length_b [4.9817]
_cell_length_c [5.6856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8828]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb2O5]
_chemical_formula_sum '[Nb8 O20]'
_cell_volume [356.8162]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 8 0.1413 0.2424 0.7530 1
O O1 8 0.1115 0.4485 0.4798 1
O O2 8 0.2053 0.0687 0.1280 1
O O3 4 0.0000 0.1115 0.7500 1
]
|
2.4206022569582304
|
Ricci_MP
|
Nb2O5
|
14.804
|
14.9293
|
14.9848
|
15.0172
|
mp-604
|
1
|
1077445041061673.2
|
1605385355798596.8
|
1906093752716064.0
|
2073828846573486.0
|
data_[Nb8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9767]
_cell_length_b [4.9817]
_cell_length_c [5.6856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8828]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nb2O5]
_chemical_formula_sum '[Nb8 O20]'
_cell_volume [356.8162]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 8 0.1413 0.2424 0.7530 1
O O1 8 0.1115 0.4485 0.4798 1
O O2 8 0.2053 0.0687 0.1280 1
O O3 4 0.0000 0.1115 0.7500 1
]
|
2.4206022569582304
|
Ricci_MP
|
Nb2O5
|
15.0324
|
15.2056
|
15.2801
|
15.3168
|
mp-605
|
0
|
1641794468989180.2
|
3150196854550297.0
|
3491702827087697.0
|
1935638947789568.0
|
data_[Zr4Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0527]
_cell_length_b [15.8604]
_cell_length_c [13.8396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrTe5]
_chemical_formula_sum '[Zr4 Te20]'
_cell_volume [889.5655]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.3135 0.2500 1
Te Te1 8 0.0000 0.0804 0.6497 1
Te Te2 8 0.0000 0.2138 0.0659 1
Te Te3 4 0.0000 0.3275 0.7500 1
]
|
0.11919946699873
|
Ricci_MP
|
ZrTe5
|
15.2153
|
15.4983
|
15.543
|
15.2868
|
mp-605
|
1
|
6864881399353717.0
|
8968157228184925.0
|
7409389045943926.0
|
3486970517713112.0
|
data_[Zr4Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0527]
_cell_length_b [15.8604]
_cell_length_c [13.8396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrTe5]
_chemical_formula_sum '[Zr4 Te20]'
_cell_volume [889.5655]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.3135 0.2500 1
Te Te1 8 0.0000 0.0804 0.6497 1
Te Te2 8 0.0000 0.2138 0.0659 1
Te Te3 4 0.0000 0.3275 0.7500 1
]
|
0.11919946699873
|
Ricci_MP
|
ZrTe5
|
15.8366
|
15.9527
|
15.8698
|
15.5424
|
mp-606
|
0
|
14219150381997.107
|
1912133058901.7705
|
615898801488.5156
|
8078340481733.978
|
data_[U12As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.4981]
_cell_length_b [8.4981]
_cell_length_c [8.4981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [U3As4]
_chemical_formula_sum '[U12 As16]'
_cell_volume [613.7050]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 12 0.0000 0.2500 0.3750 1
As As1 16 0.0791 0.0791 0.0791 1
]
|
0.0
|
Ricci_MP
|
U3As4
|
13.1529
|
12.2815
|
11.7895
|
12.9073
|
mp-606
|
1
|
7843470469268.675
|
949718790413.6448
|
308847998499.79224
|
7135883891135.866
|
data_[U12As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.4981]
_cell_length_b [8.4981]
_cell_length_c [8.4981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [U3As4]
_chemical_formula_sum '[U12 As16]'
_cell_volume [613.7050]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 12 0.0000 0.2500 0.3750 1
As As1 16 0.0791 0.0791 0.0791 1
]
|
0.0
|
Ricci_MP
|
U3As4
|
12.8945
|
11.9776
|
11.4897
|
12.8534
|
mp-607
|
0
|
620388812223647.4
|
1174005425315806.2
|
1964307574577003.2
|
3695125762396061.5
|
data_[Ce8Ru16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5788]
_cell_length_b [7.5788]
_cell_length_c [7.5788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CeRu2]
_chemical_formula_sum '[Ce8 Ru16]'
_cell_volume [435.3151]
_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
Ru Ru1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
CeRu2
|
14.7927
|
15.0697
|
15.2932
|
15.5676
|
mp-607
|
1
|
638511499510446.1
|
1164351217275507.0
|
1938447463054186.5
|
3659441253985001.5
|
data_[Ce8Ru16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5788]
_cell_length_b [7.5788]
_cell_length_c [7.5788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CeRu2]
_chemical_formula_sum '[Ce8 Ru16]'
_cell_volume [435.3151]
_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
Ru Ru1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
CeRu2
|
14.8052
|
15.0661
|
15.2875
|
15.5634
|
mp-609
|
0
|
98390290492801.88
|
142826913031529.97
|
208854392902751.4
|
263905848262303.9
|
data_[Cr16Sn32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.4211]
_cell_length_b [9.3501]
_cell_length_c [18.4555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [CrSn2]
_chemical_formula_sum '[Cr16 Sn32]'
_cell_volume [935.4586]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 16 0.0000 0.0000 0.3733 1
Sn Sn1 16 0.0000 0.0000 0.0813 1
Sn Sn2 16 0.0000 0.1649 0.5000 1
]
|
0.0
|
Ricci_MP
|
CrSn2
|
13.993
|
14.1548
|
14.3198
|
14.4214
|
mp-609
|
1
|
102537872493930.92
|
146978156388116.84
|
211643874392117.03
|
264981298675922.62
|
data_[Cr16Sn32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [5.4211]
_cell_length_b [9.3501]
_cell_length_c [18.4555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [CrSn2]
_chemical_formula_sum '[Cr16 Sn32]'
_cell_volume [935.4586]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 16 0.0000 0.0000 0.3733 1
Sn Sn1 16 0.0000 0.0000 0.0813 1
Sn Sn2 16 0.0000 0.1649 0.5000 1
]
|
0.0
|
Ricci_MP
|
CrSn2
|
14.0109
|
14.1673
|
14.3256
|
14.4232
|
mp-610
|
0
|
1895966476900579.2
|
1647523128698544.2
|
1765551722087278.2
|
2532903764516906.5
|
data_[Mn2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6573]
_cell_length_b [3.6573]
_cell_length_c [5.5020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MnAs]
_chemical_formula_sum '[Mn2 As2]'
_cell_volume [63.7346]
_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
As As1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
MnAs
|
15.2778
|
15.2168
|
15.2469
|
15.4036
|
mp-610
|
1
|
1933502507752014.0
|
1671157881032888.2
|
1783983328396713.0
|
2551285118325784.0
|
data_[Mn2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6573]
_cell_length_b [3.6573]
_cell_length_c [5.5020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MnAs]
_chemical_formula_sum '[Mn2 As2]'
_cell_volume [63.7346]
_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
As As1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
MnAs
|
15.2863
|
15.223
|
15.2514
|
15.4068
|
mp-611
|
0
|
21065144846956.81
|
64674861014833.09
|
141388131798269.0
|
291573945338884.3
|
data_[Ag6Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.9289]
_cell_length_b [5.9784]
_cell_length_c [5.2996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ag3Sn]
_chemical_formula_sum '[Ag6 Sn2]'
_cell_volume [156.1633]
_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
[
Ag Ag0 4 0.0000 0.2503 0.6634 1
Ag Ag1 2 0.0000 0.5000 0.1738 1
Sn Sn2 2 0.0000 0.0000 0.1682 1
]
|
0.0
|
Ricci_MP
|
Ag3Sn
|
13.3236
|
13.8107
|
14.1504
|
14.4647
|
mp-611
|
1
|
36611610919449.46
|
62581605964602.75
|
146993841805857.97
|
308175395153784.06
|
data_[Ag6Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.9289]
_cell_length_b [5.9784]
_cell_length_c [5.2996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ag3Sn]
_chemical_formula_sum '[Ag6 Sn2]'
_cell_volume [156.1633]
_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
[
Ag Ag0 4 0.0000 0.2503 0.6634 1
Ag Ag1 2 0.0000 0.5000 0.1738 1
Sn Sn2 2 0.0000 0.0000 0.1682 1
]
|
0.0
|
Ricci_MP
|
Ag3Sn
|
13.5636
|
13.7964
|
14.1673
|
14.4888
|
mp-612
|
0
|
571330636004533.8
|
729306044260606.5
|
744819217758846.2
|
703044564155871.4
|
data_[P16S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8048]
_cell_length_b [9.7262]
_cell_length_c [9.6200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PS]
_chemical_formula_sum '[P16 S16]'
_cell_volume [985.6175]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.0062 0.2019 0.4193 1
P P1 8 0.1396 0.3758 0.3549 1
S S2 8 0.1748 0.2892 0.1653 1
S S3 4 0.0000 0.0608 0.2500 1
S S4 4 0.0000 0.4828 0.7500 1
]
|
2.48180065925937
|
Ricci_MP
|
PS
|
14.7569
|
14.8629
|
14.8721
|
14.847
|
mp-612
|
1
|
817097457170864.4
|
764353594702575.5
|
699084299913420.1
|
619501110028903.5
|
data_[P16S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.8048]
_cell_length_b [9.7262]
_cell_length_c [9.6200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8582]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [PS]
_chemical_formula_sum '[P16 S16]'
_cell_volume [985.6175]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 8 0.0062 0.2019 0.4193 1
P P1 8 0.1396 0.3758 0.3549 1
S S2 8 0.1748 0.2892 0.1653 1
S S3 4 0.0000 0.0608 0.2500 1
S S4 4 0.0000 0.4828 0.7500 1
]
|
2.48180065925937
|
Ricci_MP
|
PS
|
14.9123
|
14.8833
|
14.8445
|
14.792
|
mp-613
|
0
|
160697294883937.78
|
403727922676053.3
|
624443256636533.6
|
829771400738307.4
|
data_[Te8Pd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9218]
_cell_length_b [12.8381]
_cell_length_c [8.0637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Te2Pd3]
_chemical_formula_sum '[Te8 Pd12]'
_cell_volume [406.0018]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.2576 0.7500 1
Pd Pd2 8 0.0000 0.3378 0.0664 1
Pd Pd3 4 0.0000 0.4651 0.7500 1
]
|
0.0
|
Ricci_MP
|
Te2Pd3
|
14.206
|
14.6061
|
14.7955
|
14.919
|
mp-613
|
1
|
146889822523192.1
|
385614215438970.06
|
598859063434310.6
|
797216478624648.0
|
data_[Te8Pd12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9218]
_cell_length_b [12.8381]
_cell_length_c [8.0637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Te2Pd3]
_chemical_formula_sum '[Te8 Pd12]'
_cell_volume [406.0018]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.0000 0.0000 0.0000 1
Te Te1 4 0.0000 0.2576 0.7500 1
Pd Pd2 8 0.0000 0.3378 0.0664 1
Pd Pd3 4 0.0000 0.4651 0.7500 1
]
|
0.0
|
Ricci_MP
|
Te2Pd3
|
14.167
|
14.5862
|
14.7773
|
14.9016
|
mp-614
|
0
|
21254337541387.42
|
382517925272176.0
|
647426097132146.5
|
708027446327963.5
|
data_[Na4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.5229]
_cell_length_b [5.5229]
_cell_length_c [5.5229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [NaO2]
_chemical_formula_sum '[Na4 O8]'
_cell_volume [168.4595]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
O O1 8 0.0708 0.5708 0.9292 1
]
|
0.0
|
Ricci_MP
|
NaO2
|
13.3274
|
14.5827
|
14.8112
|
14.8501
|
mp-614
|
1
|
18010547196829.137
|
373315561022103.25
|
646609190652262.5
|
718793012715470.4
|
data_[Na4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.5229]
_cell_length_b [5.5229]
_cell_length_c [5.5229]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [NaO2]
_chemical_formula_sum '[Na4 O8]'
_cell_volume [168.4595]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
O O1 8 0.0708 0.5708 0.9292 1
]
|
0.0
|
Ricci_MP
|
NaO2
|
13.2555
|
14.5721
|
14.8106
|
14.8566
|
mp-617
|
0
|
1258248016902940.0
|
1484320336092093.0
|
1650602015366655.0
|
1874022432730068.8
|
data_[Pt1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.1641]
_cell_length_b [3.1641]
_cell_length_c [4.7279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [PtO2]
_chemical_formula_sum '[Pt1 O2]'
_cell_volume [40.9922]
_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
[
Pt Pt0 1 0.0000 0.0000 0.0000 1
O O1 2 0.3333 0.6667 0.2005 1
]
|
1.48749669301497
|
Ricci_MP
|
PtO2
|
15.0998
|
15.1715
|
15.2176
|
15.2728
|
mp-617
|
1
|
1809756013063426.0
|
2452666740644284.5
|
2679051987456231.0
|
2622617551547463.0
|
data_[Pt1O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.1641]
_cell_length_b [3.1641]
_cell_length_c [4.7279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [PtO2]
_chemical_formula_sum '[Pt1 O2]'
_cell_volume [40.9922]
_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
[
Pt Pt0 1 0.0000 0.0000 0.0000 1
O O1 2 0.3333 0.6667 0.2005 1
]
|
1.48749669301497
|
Ricci_MP
|
PtO2
|
15.2576
|
15.3896
|
15.428
|
15.4187
|
mp-618
|
0
|
88412652883029.11
|
134348102123603.42
|
178109040006932.4
|
253131140657079.6
|
data_[Pd14Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6240]
_cell_length_b [5.4442]
_cell_length_c [9.5774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pd7Se2]
_chemical_formula_sum '[Pd14 Se4]'
_cell_volume [292.6483]
_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
[
Pd Pd0 4 0.0326 0.5987 0.3514 1
Pd Pd1 4 0.2060 0.0814 0.4272 1
Pd Pd2 4 0.4266 0.1573 0.7080 1
Pd Pd3 2 0.5000 0.0000 0.0000 1
Se Se4 4 0.2259 0.7281 0.1217 1
]
|
0.0
|
Ricci_MP
|
Pd7Se2
|
13.9465
|
14.1282
|
14.2507
|
14.4033
|
mp-618
|
1
|
91013001124145.48
|
150290201562509.75
|
196143263482427.9
|
264505848828668.88
|
data_[Pd14Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.6240]
_cell_length_b [5.4442]
_cell_length_c [9.5774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pd7Se2]
_chemical_formula_sum '[Pd14 Se4]'
_cell_volume [292.6483]
_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
[
Pd Pd0 4 0.0326 0.5987 0.3514 1
Pd Pd1 4 0.2060 0.0814 0.4272 1
Pd Pd2 4 0.4266 0.1573 0.7080 1
Pd Pd3 2 0.5000 0.0000 0.0000 1
Se Se4 4 0.2259 0.7281 0.1217 1
]
|
0.0
|
Ricci_MP
|
Pd7Se2
|
13.9591
|
14.1769
|
14.2926
|
14.4224
|
mp-619
|
0
|
60795315362073.9
|
105356248799332.23
|
158977789653653.25
|
317172973418161.4
|
data_[U4B16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.0241]
_cell_length_b [7.0241]
_cell_length_c [3.9500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [UB4]
_chemical_formula_sum '[U4 B16]'
_cell_volume [194.8840]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.1903 0.6903 0.0000 1
B B1 8 0.0386 0.1791 0.5000 1
B B2 4 0.0000 0.0000 0.2001 1
B B3 4 0.0869 0.4131 0.5000 1
]
|
0.0
|
Ricci_MP
|
UB4
|
13.7839
|
14.0227
|
14.2013
|
14.5013
|
mp-619
|
1
|
60145265848343.79
|
104797586963490.48
|
161641652194195.72
|
324651608703172.3
|
data_[U4B16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.0241]
_cell_length_b [7.0241]
_cell_length_c [3.9500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [UB4]
_chemical_formula_sum '[U4 B16]'
_cell_volume [194.8840]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.1903 0.6903 0.0000 1
B B1 8 0.0386 0.1791 0.5000 1
B B2 4 0.0000 0.0000 0.2001 1
B B3 4 0.0869 0.4131 0.5000 1
]
|
0.0
|
Ricci_MP
|
UB4
|
13.7792
|
14.0204
|
14.2086
|
14.5114
|
mp-623
|
0
|
52783628167134.73
|
130964457654090.14
|
227461029864007.6
|
407307325579843.0
|
data_[Hg1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0237]
_cell_length_b [3.0237]
_cell_length_c [3.9877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HgPt]
_chemical_formula_sum '[Hg1 Pt1]'
_cell_volume [36.4573]
_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
[
Hg Hg0 1 0.0000 0.0000 0.0000 1
Pt Pt1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
HgPt
|
13.7225
|
14.1172
|
14.3569
|
14.6099
|
mp-623
|
1
|
52860575339618.695
|
125470572604237.7
|
218606649480430.5
|
393174198731263.8
|
data_[Hg1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0237]
_cell_length_b [3.0237]
_cell_length_c [3.9877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HgPt]
_chemical_formula_sum '[Hg1 Pt1]'
_cell_volume [36.4573]
_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
[
Hg Hg0 1 0.0000 0.0000 0.0000 1
Pt Pt1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
HgPt
|
13.7231
|
14.0985
|
14.3397
|
14.5946
|
mp-624
|
0
|
2263525489057582.0
|
3313732339773908.0
|
4110262482470098.5
|
4828359121148596.0
|
data_[B36As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.1614]
_cell_length_b [6.1614]
_cell_length_c [11.9247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [B6As]
_chemical_formula_sum '[B36 As6]'
_cell_volume [392.0456]
_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
[
B B0 18 0.0337 0.5168 0.6946 1
B B1 18 0.1031 0.2062 0.8815 1
As As2 6 0.0000 0.0000 0.3990 1
]
|
2.6453954990256903
|
Ricci_MP
|
B6As
|
15.3548
|
15.5203
|
15.6139
|
15.6838
|
mp-624
|
1
|
1215266974081493.8
|
2470962192048723.0
|
3660194966571017.5
|
5154801097578463.0
|
data_[B36As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.1614]
_cell_length_b [6.1614]
_cell_length_c [11.9247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [B6As]
_chemical_formula_sum '[B36 As6]'
_cell_volume [392.0456]
_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
[
B B0 18 0.0337 0.5168 0.6946 1
B B1 18 0.1031 0.2062 0.8815 1
As As2 6 0.0000 0.0000 0.3990 1
]
|
2.6453954990256903
|
Ricci_MP
|
B6As
|
15.0847
|
15.3929
|
15.5635
|
15.7122
|
mp-625
|
0
|
14132980728932.977
|
9795233140426.412
|
4499181777848.142
|
38484430765.5372
|
data_[Mg12Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4_132]
_cell_length_a [6.9646]
_cell_length_b [6.9646]
_cell_length_c [6.9646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [213]
_chemical_formula_structural [Mg3Ru2]
_chemical_formula_sum '[Mg12 Ru8]'
_cell_volume [337.8196]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 12 0.0445 0.8750 0.7055 1
Ru Ru1 8 0.0743 0.0743 0.0743 1
]
|
0.0
|
Ricci_MP
|
Mg3Ru2
|
13.1502
|
12.991
|
12.6531
|
10.5853
|
mp-625
|
1
|
19469266477376.91
|
14728162359376.672
|
8835770414003.207
|
1319679678915.2734
|
data_[Mg12Ru8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P4_132]
_cell_length_a [6.9646]
_cell_length_b [6.9646]
_cell_length_c [6.9646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [213]
_chemical_formula_structural [Mg3Ru2]
_chemical_formula_sum '[Mg12 Ru8]'
_cell_volume [337.8196]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 12 0.0445 0.8750 0.7055 1
Ru Ru1 8 0.0743 0.0743 0.0743 1
]
|
0.0
|
Ricci_MP
|
Mg3Ru2
|
13.2893
|
13.1681
|
12.9462
|
12.1205
|
mp-628
|
0
|
118992640712656.8
|
56495569391553.305
|
10600084028204.111
|
41035104551379.54
|
data_[Zr8Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.3557]
_cell_length_b [6.3557]
_cell_length_c [5.5351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Zr2Co]
_chemical_formula_sum '[Zr8 Co4]'
_cell_volume [223.5871]
_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 8 0.1724 0.3276 0.5000 1
Co Co1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Zr2Co
|
14.0755
|
13.752
|
13.0253
|
13.6132
|
mp-628
|
1
|
121919666909402.69
|
56098138486279.46
|
9567965766681.363
|
41543286064857.34
|
data_[Zr8Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.3557]
_cell_length_b [6.3557]
_cell_length_c [5.5351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Zr2Co]
_chemical_formula_sum '[Zr8 Co4]'
_cell_volume [223.5871]
_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 8 0.1724 0.3276 0.5000 1
Co Co1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Zr2Co
|
14.0861
|
13.7489
|
12.9808
|
13.6185
|
mp-631
|
0
|
108336493078690.62
|
181466275325148.84
|
228189502567873.47
|
204680252234349.47
|
data_[Ti4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.3357]
_cell_length_b [4.3357]
_cell_length_c [4.3357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TiC]
_chemical_formula_sum '[Ti4 C4]'
_cell_volume [81.5009]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.0000 1
C C1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TiC
|
14.0348
|
14.2588
|
14.3583
|
14.3111
|
mp-631
|
1
|
128937031008561.92
|
220927329774957.6
|
292333505000022.8
|
292175516473476.4
|
data_[Ti4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.3357]
_cell_length_b [4.3357]
_cell_length_c [4.3357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TiC]
_chemical_formula_sum '[Ti4 C4]'
_cell_volume [81.5009]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.0000 1
C C1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TiC
|
14.1104
|
14.3442
|
14.4659
|
14.4656
|
mp-632
|
0
|
43222263131427.48
|
160106879470321.9
|
846462352337308.1
|
1637616677719409.2
|
data_[Tm8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1050]
_cell_length_b [7.1050]
_cell_length_c [7.1050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TmCo2]
_chemical_formula_sum '[Tm8 Co16]'
_cell_volume [358.6653]
_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
[
Tm Tm0 8 0.0000 0.0000 0.0000 1
Co Co1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
TmCo2
|
13.6357
|
14.2044
|
14.9276
|
15.2142
|
mp-632
|
1
|
32802787623653.484
|
185665270572727.12
|
894156637293134.4
|
1686796309766873.2
|
data_[Tm8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1050]
_cell_length_b [7.1050]
_cell_length_c [7.1050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TmCo2]
_chemical_formula_sum '[Tm8 Co16]'
_cell_volume [358.6653]
_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
[
Tm Tm0 8 0.0000 0.0000 0.0000 1
Co Co1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
TmCo2
|
13.5159
|
14.2687
|
14.9514
|
15.2271
|
mp-634
|
0
|
968406558305895.2
|
1284452743953822.8
|
1472424315160021.8
|
1612474841326613.0
|
data_[Hg3S3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [4.4375]
_cell_length_b [4.4375]
_cell_length_c [9.7577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [HgS]
_chemical_formula_sum '[Hg3 S3]'
_cell_volume [166.4000]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 3 0.0000 0.2393 0.6667 1
S S1 3 0.0000 0.5451 0.1667 1
]
|
1.70460271914198
|
Ricci_MP
|
HgS
|
14.9861
|
15.1087
|
15.168
|
15.2075
|
mp-634
|
1
|
360729636581267.7
|
804133104494244.6
|
1259234543316186.2
|
1905945138073746.8
|
data_[Hg3S3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [4.4375]
_cell_length_b [4.4375]
_cell_length_c [9.7577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [HgS]
_chemical_formula_sum '[Hg3 S3]'
_cell_volume [166.4000]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 3 0.0000 0.2393 0.6667 1
S S1 3 0.0000 0.5451 0.1667 1
]
|
1.70460271914198
|
Ricci_MP
|
HgS
|
14.5572
|
14.9053
|
15.1001
|
15.2801
|
mp-635
|
0
|
136928917485143.88
|
326617123312922.94
|
385964257580964.0
|
254753095058179.9
|
data_[Sc1Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9404]
_cell_length_b [3.9404]
_cell_length_c [3.9404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ScRh3]
_chemical_formula_sum '[Sc1 Rh3]'
_cell_volume [61.1829]
_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
[
Sc Sc0 1 0.0000 0.0000 0.0000 1
Rh Rh1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ScRh3
|
14.1365
|
14.514
|
14.5865
|
14.4061
|
mp-635
|
1
|
143526537290455.3
|
334553851876510.7
|
396644460499965.94
|
264926457132646.4
|
data_[Sc1Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9404]
_cell_length_b [3.9404]
_cell_length_c [3.9404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ScRh3]
_chemical_formula_sum '[Sc1 Rh3]'
_cell_volume [61.1829]
_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
[
Sc Sc0 1 0.0000 0.0000 0.0000 1
Rh Rh1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ScRh3
|
14.1569
|
14.5245
|
14.5984
|
14.4231
|
mp-637
|
0
|
97617852312109.84
|
227883272291969.88
|
389976329594708.8
|
590002431457045.6
|
data_[Y4B16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.1126]
_cell_length_b [7.1126]
_cell_length_c [4.0271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [YB4]
_chemical_formula_sum '[Y4 B16]'
_cell_volume [203.7284]
_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 0.1820 0.6820 0.0000 1
B B1 8 0.0386 0.1760 0.5000 1
B B2 4 0.0000 0.0000 0.2031 1
B B3 4 0.0871 0.4129 0.5000 1
]
|
0.0
|
Ricci_MP
|
YB4
|
13.9895
|
14.3577
|
14.591
|
14.7709
|
mp-637
|
1
|
81678270979108.02
|
214440453570304.5
|
356480041293047.25
|
519028412470041.7
|
data_[Y4B16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.1126]
_cell_length_b [7.1126]
_cell_length_c [4.0271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [YB4]
_chemical_formula_sum '[Y4 B16]'
_cell_volume [203.7284]
_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 0.1820 0.6820 0.0000 1
B B1 8 0.0386 0.1760 0.5000 1
B B2 4 0.0000 0.0000 0.2031 1
B B3 4 0.0871 0.4129 0.5000 1
]
|
0.0
|
Ricci_MP
|
YB4
|
13.9121
|
14.3313
|
14.552
|
14.7152
|
mp-638
|
0
|
139031663792619.88
|
387943298816217.0
|
688880132437665.1
|
1167625948966968.0
|
data_[Sr1Zn5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.5982]
_cell_length_b [5.5982]
_cell_length_c [4.2370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [SrZn5]
_chemical_formula_sum '[Sr1 Zn5]'
_cell_volume [114.9950]
_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
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Zn Zn1 3 0.0000 0.5000 0.5000 1
Zn Zn2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
SrZn5
|
14.1431
|
14.5888
|
14.8381
|
15.0673
|
mp-638
|
1
|
164140670607283.28
|
385173095267156.5
|
670932000076479.4
|
1137445706654797.2
|
data_[Sr1Zn5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.5982]
_cell_length_b [5.5982]
_cell_length_c [4.2370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [SrZn5]
_chemical_formula_sum '[Sr1 Zn5]'
_cell_volume [114.9950]
_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
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Zn Zn1 3 0.0000 0.5000 0.5000 1
Zn Zn2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
SrZn5
|
14.2152
|
14.5857
|
14.8267
|
15.0559
|
mp-641
|
0
|
1084264591178233.0
|
1270271047243115.2
|
1222663392554865.0
|
1099785715847001.6
|
data_[As8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6006]
_cell_length_b [11.0070]
_cell_length_c [12.2598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2S3]
_chemical_formula_sum '[As8 S12]'
_cell_volume [576.6881]
_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
[
As As0 4 0.1362 0.6822 0.4801 1
As As1 4 0.4251 0.6900 0.7699 1
S S2 4 0.0944 0.1374 0.5945 1
S S3 4 0.3426 0.6270 0.3425 1
S S4 4 0.4435 0.2253 0.3775 1
]
|
2.0868002111476103
|
Ricci_MP
|
As2S3
|
15.0351
|
15.1039
|
15.0873
|
15.0413
|
mp-641
|
1
|
775550199140141.6
|
1105325604466067.6
|
1311828649189464.0
|
1504556771257378.0
|
data_[As8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6006]
_cell_length_b [11.0070]
_cell_length_c [12.2598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7352]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2S3]
_chemical_formula_sum '[As8 S12]'
_cell_volume [576.6881]
_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
[
As As0 4 0.1362 0.6822 0.4801 1
As As1 4 0.4251 0.6900 0.7699 1
S S2 4 0.0944 0.1374 0.5945 1
S S3 4 0.3426 0.6270 0.3425 1
S S4 4 0.4435 0.2253 0.3775 1
]
|
2.0868002111476103
|
Ricci_MP
|
As2S3
|
14.8896
|
15.0435
|
15.1179
|
15.1774
|
mp-642
|
0
|
88335149536177.42
|
229144929003823.0
|
369615495962542.6
|
644527907459523.0
|
data_[Ba8Cu104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Fm-3c]
_cell_length_a [11.7135]
_cell_length_b [11.7135]
_cell_length_c [11.7135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [226]
_chemical_formula_structural [BaCu13]
_chemical_formula_sum '[Ba8 Cu104]'
_cell_volume [1607.1453]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Cu Cu1 96 0.0000 0.1148 0.3206 1
Cu Cu2 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
BaCu13
|
13.9461
|
14.3601
|
14.5678
|
14.8092
|
mp-642
|
1
|
88598162457682.44
|
242899585162028.62
|
414613091307505.75
|
721586204953949.8
|
data_[Ba8Cu104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Fm-3c]
_cell_length_a [11.7135]
_cell_length_b [11.7135]
_cell_length_c [11.7135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [226]
_chemical_formula_structural [BaCu13]
_chemical_formula_sum '[Ba8 Cu104]'
_cell_volume [1607.1453]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1
Cu Cu1 96 0.0000 0.1148 0.3206 1
Cu Cu2 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
BaCu13
|
13.9474
|
14.3854
|
14.6176
|
14.8583
|
mp-643
|
0
|
2678850149766152.5
|
3592755682562913.0
|
4090247941751000.0
|
4359077518359783.0
|
data_[Th4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6193]
_cell_length_b [5.6193]
_cell_length_c [5.6193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ThO2]
_chemical_formula_sum '[Th4 O8]'
_cell_volume [177.4354]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.0000 0.0000 0.0000 1
O O1 8 0.2500 0.2500 0.2500 1
]
|
4.425006397777761
|
Ricci_MP
|
ThO2
|
15.4279
|
15.5554
|
15.6117
|
15.6394
|
mp-643
|
1
|
2350605715596282.0
|
2655137727592298.5
|
2790829637468192.5
|
2878608714028510.0
|
data_[Th4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6193]
_cell_length_b [5.6193]
_cell_length_c [5.6193]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ThO2]
_chemical_formula_sum '[Th4 O8]'
_cell_volume [177.4354]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.0000 0.0000 0.0000 1
O O1 8 0.2500 0.2500 0.2500 1
]
|
4.425006397777761
|
Ricci_MP
|
ThO2
|
15.3712
|
15.4241
|
15.4457
|
15.4592
|
mp-644
|
0
|
318484215615404.94
|
1884805498403580.0
|
3462777355423700.0
|
3958558150010812.0
|
data_[K20Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [13.8644]
_cell_length_b [13.8644]
_cell_length_c [6.5076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [K5Te3]
_chemical_formula_sum '[K20 Te12]'
_cell_volume [1250.8894]
_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 0.0881 0.7813 0.5000 1
K K1 8 0.0914 0.2243 0.0000 1
K K2 4 0.0000 0.5000 0.2500 1
Te Te3 8 0.1547 0.3439 0.5000 1
Te Te4 4 0.0000 0.0000 0.2188 1
]
|
0.29520269780521
|
Ricci_MP
|
K5Te3
|
14.5031
|
15.2753
|
15.5394
|
15.5975
|
mp-644
|
1
|
2314767458711925.0
|
2989019432916086.5
|
3359246991714576.5
|
3418157559654391.5
|
data_[K20Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [13.8644]
_cell_length_b [13.8644]
_cell_length_c [6.5076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [K5Te3]
_chemical_formula_sum '[K20 Te12]'
_cell_volume [1250.8894]
_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 0.0881 0.7813 0.5000 1
K K1 8 0.0914 0.2243 0.0000 1
K K2 4 0.0000 0.5000 0.2500 1
Te Te3 8 0.1547 0.3439 0.5000 1
Te Te4 4 0.0000 0.0000 0.2188 1
]
|
0.29520269780521
|
Ricci_MP
|
K5Te3
|
15.3645
|
15.4755
|
15.5262
|
15.5338
|
mp-645
|
0
|
344685316167.0069
|
548653249707.0028
|
2053194143579.4016
|
5578271089557.684
|
data_[Tb4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6986]
_cell_length_b [5.6986]
_cell_length_c [5.6986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TbP]
_chemical_formula_sum '[Tb4 P4]'
_cell_volume [185.0542]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.0000 0.5000 1
P P1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TbP
|
11.5374
|
11.7393
|
12.3124
|
12.7465
|
mp-645
|
1
|
2256520121443.685
|
7938391329729.894
|
21385497700437.17
|
54054296105348.24
|
data_[Tb4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6986]
_cell_length_b [5.6986]
_cell_length_c [5.6986]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TbP]
_chemical_formula_sum '[Tb4 P4]'
_cell_volume [185.0542]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.0000 0.5000 1
P P1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TbP
|
12.3534
|
12.8997
|
13.3301
|
13.7328
|
mp-647
|
0
|
586859606678587.1
|
1188297930366936.8
|
1745321567270751.2
|
2491013253216113.0
|
data_[Nb2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3100]
_cell_length_b [3.3100]
_cell_length_c [6.6691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NbS]
_chemical_formula_sum '[Nb2 S2]'
_cell_volume [63.2795]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
NbS
|
14.7685
|
15.0749
|
15.2419
|
15.3964
|
mp-647
|
1
|
595670453122388.2
|
1217326384499105.0
|
1781455135325958.8
|
2523839478017986.5
|
data_[Nb2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3100]
_cell_length_b [3.3100]
_cell_length_c [6.6691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NbS]
_chemical_formula_sum '[Nb2 S2]'
_cell_volume [63.2795]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
NbS
|
14.775
|
15.0854
|
15.2508
|
15.4021
|
mp-648
|
0
|
1616282927852697.2
|
2014576543358004.8
|
2167930138295788.8
|
2200889664851178.8
|
data_[Na8S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5711]
_cell_length_b [6.5711]
_cell_length_c [6.5711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2S]
_chemical_formula_sum '[Na8 S4]'
_cell_volume [283.7353]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
S S1 4 0.0000 0.0000 0.0000 1
]
|
2.43989512811497
|
Ricci_MP
|
Na2S
|
15.2085
|
15.3042
|
15.336
|
15.3426
|
mp-648
|
1
|
148700854691067.03
|
395877775261532.7
|
718559908261798.5
|
1269210105987796.5
|
data_[Na8S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5711]
_cell_length_b [6.5711]
_cell_length_c [6.5711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2S]
_chemical_formula_sum '[Na8 S4]'
_cell_volume [283.7353]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1
S S1 4 0.0000 0.0000 0.0000 1
]
|
2.43989512811497
|
Ricci_MP
|
Na2S
|
14.1723
|
14.5976
|
14.8565
|
15.1035
|
mp-649
|
0
|
44382330484483.52
|
41592767394731.66
|
48825685052107.54
|
27922059050824.266
|
data_[Fe1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8696]
_cell_length_b [3.8696]
_cell_length_c [3.8696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [FePt3]
_chemical_formula_sum '[Fe1 Pt3]'
_cell_volume [57.9437]
_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
[
Fe Fe0 1 0.0000 0.0000 0.0000 1
Pt Pt1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
FePt3
|
13.6472
|
13.619
|
13.6886
|
13.4459
|
mp-649
|
1
|
45231818179206.38
|
42483378293010.1
|
49617735916341.17
|
28459601216417.168
|
data_[Fe1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8696]
_cell_length_b [3.8696]
_cell_length_c [3.8696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [FePt3]
_chemical_formula_sum '[Fe1 Pt3]'
_cell_volume [57.9437]
_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
[
Fe Fe0 1 0.0000 0.0000 0.0000 1
Pt Pt1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
FePt3
|
13.6554
|
13.6282
|
13.6956
|
13.4542
|
mp-650
|
0
|
5051791957794.312
|
8899443388560.096
|
8954941287857.588
|
14041324710220.72
|
data_[Be20Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.9926]
_cell_length_b [5.9926]
_cell_length_c [5.9926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Be5Pd]
_chemical_formula_sum '[Be20 Pd4]'
_cell_volume [215.2050]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 16 0.1248 0.3752 0.1248 1
Be Be1 4 0.2500 0.2500 0.7500 1
Pd Pd2 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Be5Pd
|
12.7034
|
12.9494
|
12.9521
|
13.1474
|
mp-650
|
1
|
5995141815112.202
|
6563796325661.496
|
3777785411026.1255
|
2978145468678.561
|
data_[Be20Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.9926]
_cell_length_b [5.9926]
_cell_length_c [5.9926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Be5Pd]
_chemical_formula_sum '[Be20 Pd4]'
_cell_volume [215.2050]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 16 0.1248 0.3752 0.1248 1
Be Be1 4 0.2500 0.2500 0.7500 1
Pd Pd2 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Be5Pd
|
12.7778
|
12.8172
|
12.5772
|
12.4739
|
mp-654
|
0
|
13394228135449.768
|
9500964176362.502
|
1405611864659.9358
|
1878377624904.6736
|
data_[Ce6Fe51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.4260]
_cell_length_b [8.4260]
_cell_length_c [12.6205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ce2Fe17]
_chemical_formula_sum '[Ce6 Fe51]'
_cell_volume [775.9804]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 6 0.0000 0.0000 0.3418 1
Fe Fe1 18 0.0000 0.2959 0.0000 1
Fe Fe2 18 0.0010 0.5005 0.8427 1
Fe Fe3 9 0.0000 0.5000 0.5000 1
Fe Fe4 6 0.0000 0.0000 0.0952 1
]
|
0.0
|
Ricci_MP
|
Ce2Fe17
|
13.1269
|
12.9778
|
12.1479
|
12.2738
|
mp-654
|
1
|
16692330767611.486
|
10179067252363.943
|
1527199489582.908
|
2161427971283.5352
|
data_[Ce6Fe51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.4260]
_cell_length_b [8.4260]
_cell_length_c [12.6205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ce2Fe17]
_chemical_formula_sum '[Ce6 Fe51]'
_cell_volume [775.9804]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 6 0.0000 0.0000 0.3418 1
Fe Fe1 18 0.0000 0.2959 0.0000 1
Fe Fe2 18 0.0010 0.5005 0.8427 1
Fe Fe3 9 0.0000 0.5000 0.5000 1
Fe Fe4 6 0.0000 0.0000 0.0952 1
]
|
0.0
|
Ricci_MP
|
Ce2Fe17
|
13.2225
|
13.0077
|
12.1839
|
12.3347
|
mp-655
|
0
|
1079105174152338.4
|
1259614865878358.2
|
908575815996267.4
|
335513756056217.44
|
data_[Na18As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [8.8417]
_cell_length_b [8.8417]
_cell_length_c [9.0578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Na3As]
_chemical_formula_sum '[Na18 As6]'
_cell_volume [613.2368]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.3011 0.5809 1
Na Na1 6 0.0000 0.3610 0.9203 1
Na Na2 4 0.3333 0.6667 0.7283 1
Na Na3 2 0.0000 0.0000 0.2922 1
As As4 6 0.0000 0.3311 0.2508 1
]
|
0.06689918721981
|
Ricci_MP
|
Na3As
|
15.0331
|
15.1002
|
14.9584
|
14.5257
|
mp-655
|
1
|
50978557328331.26
|
137666573424256.92
|
262663905202535.56
|
511745492136542.3
|
data_[Na18As6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3cm]
_cell_length_a [8.8417]
_cell_length_b [8.8417]
_cell_length_c [9.0578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [185]
_chemical_formula_structural [Na3As]
_chemical_formula_sum '[Na18 As6]'
_cell_volume [613.2368]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.3011 0.5809 1
Na Na1 6 0.0000 0.3610 0.9203 1
Na Na2 4 0.3333 0.6667 0.7283 1
Na Na3 2 0.0000 0.0000 0.2922 1
As As4 6 0.0000 0.3311 0.2508 1
]
|
0.06689918721981
|
Ricci_MP
|
Na3As
|
13.7074
|
14.1388
|
14.4194
|
14.7091
|
mp-657
|
0
|
80822145608111.45
|
162976087094243.22
|
195069020508716.5
|
133907302660588.94
|
data_[Yb4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.5505]
_cell_length_b [7.2384]
_cell_length_c [7.5078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [YbZn2]
_chemical_formula_sum '[Yb4 Zn8]'
_cell_volume [247.2969]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.0000 0.2500 0.4505 1
Zn Zn1 8 0.0000 0.0600 0.8358 1
]
|
0.0
|
Ricci_MP
|
YbZn2
|
13.9075
|
14.2121
|
14.2902
|
14.1268
|
mp-657
|
1
|
90888937549120.5
|
181740082428575.97
|
215471683047895.5
|
145807654754511.47
|
data_[Yb4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.5505]
_cell_length_b [7.2384]
_cell_length_c [7.5078]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [YbZn2]
_chemical_formula_sum '[Yb4 Zn8]'
_cell_volume [247.2969]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.0000 0.2500 0.4505 1
Zn Zn1 8 0.0000 0.0600 0.8358 1
]
|
0.0
|
Ricci_MP
|
YbZn2
|
13.9585
|
14.2595
|
14.3334
|
14.1638
|
mp-661
|
0
|
742767546759648.9
|
1283332009480042.2
|
1782881668982194.2
|
2417852951575393.0
|
data_[Al2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.1286]
_cell_length_b [3.1286]
_cell_length_c [5.0170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [AlN]
_chemical_formula_sum '[Al2 N2]'
_cell_volume [42.5273]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.3333 0.6667 0.9993 1
N N1 2 0.3333 0.6667 0.3807 1
]
|
4.0564009920102
|
Ricci_MP
|
AlN
|
14.8709
|
15.1083
|
15.2511
|
15.3834
|
mp-661
|
1
|
144609958629100.34
|
396992090703347.2
|
723009296167741.1
|
1301060197241258.0
|
data_[Al2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.1286]
_cell_length_b [3.1286]
_cell_length_c [5.0170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [AlN]
_chemical_formula_sum '[Al2 N2]'
_cell_volume [42.5273]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 2 0.3333 0.6667 0.9993 1
N N1 2 0.3333 0.6667 0.3807 1
]
|
4.0564009920102
|
Ricci_MP
|
AlN
|
14.1602
|
14.5988
|
14.8591
|
15.1143
|
mp-662
|
0
|
4813937240161448.0
|
6230235312735229.0
|
6253469188111637.0
|
5531146686915252.0
|
data_[Ni2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6918]
_cell_length_b [3.6918]
_cell_length_c [5.2151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NiSe]
_chemical_formula_sum '[Ni2 Se2]'
_cell_volume [61.5575]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
Se Se1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
NiSe
|
15.6825
|
15.7945
|
15.7961
|
15.7428
|
mp-662
|
1
|
5123115343596757.0
|
6590395296678479.0
|
6575488052974847.0
|
5749106007205991.0
|
data_[Ni2Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6918]
_cell_length_b [3.6918]
_cell_length_c [5.2151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NiSe]
_chemical_formula_sum '[Ni2 Se2]'
_cell_volume [61.5575]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
Se Se1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
NiSe
|
15.7095
|
15.8189
|
15.8179
|
15.7596
|
mp-663
|
0
|
31139543130222.85
|
82155606736231.12
|
125049037618882.12
|
173534815691738.4
|
data_[Nd4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4950]
_cell_length_b [11.1160]
_cell_length_c [4.0726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NdGe]
_chemical_formula_sum '[Nd4 Ge4]'
_cell_volume [203.4928]
_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
[
Nd Nd0 4 0.0000 0.1381 0.2500 1
Ge Ge1 4 0.0000 0.4188 0.2500 1
]
|
0.0
|
Ricci_MP
|
NdGe
|
13.4933
|
13.9146
|
14.0971
|
14.2394
|
mp-663
|
1
|
35389960509593.32
|
81808275972871.19
|
123865585779211.44
|
172145389140073.12
|
data_[Nd4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4950]
_cell_length_b [11.1160]
_cell_length_c [4.0726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NdGe]
_chemical_formula_sum '[Nd4 Ge4]'
_cell_volume [203.4928]
_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
[
Nd Nd0 4 0.0000 0.1381 0.2500 1
Ge Ge1 4 0.0000 0.4188 0.2500 1
]
|
0.0
|
Ricci_MP
|
NdGe
|
13.5489
|
13.9128
|
14.093
|
14.2359
|
mp-665
|
0
|
3384475601402594.5
|
3803049004042193.0
|
3857110582775528.0
|
3318440148106883.5
|
data_[Sn1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8733]
_cell_length_b [3.8733]
_cell_length_c [6.9047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SnSe2]
_chemical_formula_sum '[Sn1 Se2]'
_cell_volume [89.7090]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 1 0.0000 0.0000 0.0000 1
Se Se1 2 0.3333 0.6667 0.2312 1
]
|
0.7030061020231001
|
Ricci_MP
|
SnSe2
|
15.5295
|
15.5801
|
15.5863
|
15.5209
|
mp-665
|
1
|
1594221141617465.0
|
2810550058629769.0
|
3793850296638713.5
|
4715578343513573.0
|
data_[Sn1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8733]
_cell_length_b [3.8733]
_cell_length_c [6.9047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SnSe2]
_chemical_formula_sum '[Sn1 Se2]'
_cell_volume [89.7090]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 1 0.0000 0.0000 0.0000 1
Se Se1 2 0.3333 0.6667 0.2312 1
]
|
0.7030061020231001
|
Ricci_MP
|
SnSe2
|
15.2025
|
15.4488
|
15.5791
|
15.6735
|
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