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-1102
|
0
|
1092822779137998.8
|
2099958272989243.2
|
2764579104097684.0
|
2159524291103660.0
|
data_[Lu4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.7566]
_cell_length_b [4.7566]
_cell_length_c [4.7566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LuN]
_chemical_formula_sum '[Lu4 N4]'
_cell_volume [107.6179]
_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
[
Lu Lu0 4 0.0000 0.0000 0.0000 1
N N1 4 0.0000 0.0000 0.5000 1
]
|
0.24879368263198
|
Ricci_MP
|
LuN
|
15.0385
|
15.3222
|
15.4416
|
15.3344
|
mp-1102
|
1
|
777040093440611.0
|
1870084401102380.8
|
2955951395601972.5
|
3966835780063285.0
|
data_[Lu4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.7566]
_cell_length_b [4.7566]
_cell_length_c [4.7566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LuN]
_chemical_formula_sum '[Lu4 N4]'
_cell_volume [107.6179]
_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
[
Lu Lu0 4 0.0000 0.0000 0.0000 1
N N1 4 0.0000 0.0000 0.5000 1
]
|
0.24879368263198
|
Ricci_MP
|
LuN
|
14.8904
|
15.2719
|
15.4707
|
15.5984
|
mp-1105
|
0
|
1143011283806388.8
|
1740151692828874.0
|
2145377370918991.2
|
2473388848336099.5
|
data_[Ba2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8659]
_cell_length_b [3.8659]
_cell_length_c [6.9783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [BaO2]
_chemical_formula_sum '[Ba2 O4]'
_cell_volume [104.2937]
_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
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
O O1 4 0.0000 0.0000 0.3923 1
]
|
2.23760570049973
|
Ricci_MP
|
BaO2
|
15.0581
|
15.2406
|
15.3315
|
15.3933
|
mp-1105
|
1
|
376814410449863.75
|
860978249812188.6
|
1389067264543403.2
|
2278157210127648.0
|
data_[Ba2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8659]
_cell_length_b [3.8659]
_cell_length_c [6.9783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [BaO2]
_chemical_formula_sum '[Ba2 O4]'
_cell_volume [104.2937]
_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
[
Ba Ba0 2 0.0000 0.0000 0.0000 1
O O1 4 0.0000 0.0000 0.3923 1
]
|
2.23760570049973
|
Ricci_MP
|
BaO2
|
14.5761
|
14.935
|
15.1427
|
15.3576
|
mp-1106
|
0
|
941352727483994.4
|
1428768480292227.0
|
1558727429844970.2
|
709404708643428.4
|
data_[Sr8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1318]
_cell_length_b [5.1496]
_cell_length_c [9.6172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr2Si]
_chemical_formula_sum '[Sr8 Si4]'
_cell_volume [402.7240]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0188 0.2500 0.8267 1
Sr Sr1 4 0.1505 0.2500 0.4221 1
Si Si2 4 0.2477 0.7500 0.6025 1
]
|
0.34670024176026
|
Ricci_MP
|
Sr2Si
|
14.9738
|
15.155
|
15.1928
|
14.8509
|
mp-1106
|
1
|
229907162971802.1
|
683658110824280.4
|
1354589471691053.8
|
2274105291475906.0
|
data_[Sr8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.1318]
_cell_length_b [5.1496]
_cell_length_c [9.6172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr2Si]
_chemical_formula_sum '[Sr8 Si4]'
_cell_volume [402.7240]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0188 0.2500 0.8267 1
Sr Sr1 4 0.1505 0.2500 0.4221 1
Si Si2 4 0.2477 0.7500 0.6025 1
]
|
0.34670024176026
|
Ricci_MP
|
Sr2Si
|
14.3616
|
14.8348
|
15.1318
|
15.3568
|
mp-1107
|
0
|
94452141647528.31
|
91563143853960.8
|
58411917272560.695
|
23665119125434.87
|
data_[Th14Rh6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.0314]
_cell_length_b [10.0314]
_cell_length_c [6.2762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Th7Rh3]
_chemical_formula_sum '[Th14 Rh6]'
_cell_volume [546.9539]
_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
[
Th Th0 6 0.0826 0.5413 0.5388 1
Th Th1 6 0.1283 0.2565 0.2461 1
Th Th2 2 0.3333 0.6667 0.0813 1
Rh Rh3 6 0.1848 0.3695 0.8017 1
]
|
0.0
|
Ricci_MP
|
Th7Rh3
|
13.9752
|
13.9617
|
13.7665
|
13.3741
|
mp-1107
|
1
|
94695176272259.4
|
93326686071188.84
|
58776673354588.29
|
23761171775725.32
|
data_[Th14Rh6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [10.0314]
_cell_length_b [10.0314]
_cell_length_c [6.2762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Th7Rh3]
_chemical_formula_sum '[Th14 Rh6]'
_cell_volume [546.9539]
_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
[
Th Th0 6 0.0826 0.5413 0.5388 1
Th Th1 6 0.1283 0.2565 0.2461 1
Th Th2 2 0.3333 0.6667 0.0813 1
Rh Rh3 6 0.1848 0.3695 0.8017 1
]
|
0.0
|
Ricci_MP
|
Th7Rh3
|
13.9763
|
13.97
|
13.7692
|
13.3759
|
mp-1111
|
0
|
199336385887273.28
|
510537994145324.5
|
845079862568022.6
|
1153888569492208.0
|
data_[Mn10Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [6.8946]
_cell_length_b [6.8946]
_cell_length_c [4.7890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Mn5Si3]
_chemical_formula_sum '[Mn10 Si6]'
_cell_volume [197.1443]
_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 6 0.0000 0.2449 0.2500 1
Mn Mn1 4 0.3333 0.6667 0.5000 1
Si Si2 6 0.0000 0.3977 0.7500 1
]
|
0.0
|
Ricci_MP
|
Mn5Si3
|
14.2996
|
14.708
|
14.9269
|
15.0622
|
mp-1111
|
1
|
203140266869317.72
|
522662190855215.8
|
862430745431336.5
|
1171036852090520.0
|
data_[Mn10Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [6.8946]
_cell_length_b [6.8946]
_cell_length_c [4.7890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Mn5Si3]
_chemical_formula_sum '[Mn10 Si6]'
_cell_volume [197.1443]
_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 6 0.0000 0.2449 0.2500 1
Mn Mn1 4 0.3333 0.6667 0.5000 1
Si Si2 6 0.0000 0.3977 0.7500 1
]
|
0.0
|
Ricci_MP
|
Mn5Si3
|
14.3078
|
14.7182
|
14.9357
|
15.0686
|
mp-1112
|
0
|
43549522252082.08
|
570307219250949.9
|
1181117111317641.0
|
1411160738691110.5
|
data_[Ce8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.0692]
_cell_length_b [7.0692]
_cell_length_c [7.0692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CeCo2]
_chemical_formula_sum '[Ce8 Co16]'
_cell_volume [353.2730]
_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
Co Co1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
CeCo2
|
13.639
|
14.7561
|
15.0723
|
15.1496
|
mp-1112
|
1
|
41744935590389.72
|
566228779681527.6
|
1169614086431694.5
|
1393070384084245.0
|
data_[Ce8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.0692]
_cell_length_b [7.0692]
_cell_length_c [7.0692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CeCo2]
_chemical_formula_sum '[Ce8 Co16]'
_cell_volume [353.2730]
_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
Co Co1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
CeCo2
|
13.6206
|
14.753
|
15.068
|
15.144
|
mp-1113
|
0
|
239135162214523.9
|
565959992396078.4
|
1063657794735699.6
|
2171947082571944.8
|
data_[B4W8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.5921]
_cell_length_b [5.5921]
_cell_length_c [4.7967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [BW2]
_chemical_formula_sum '[B4 W8]'
_cell_volume [150.0023]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.0000 0.0000 0.2500 1
W W1 8 0.1702 0.3298 0.5000 1
]
|
0.0
|
Ricci_MP
|
BW2
|
14.3786
|
14.7528
|
15.0268
|
15.3368
|
mp-1113
|
1
|
237035531201907.28
|
571239325990935.6
|
1074378339553272.4
|
2181902156413335.2
|
data_[B4W8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [5.5921]
_cell_length_b [5.5921]
_cell_length_c [4.7967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [BW2]
_chemical_formula_sum '[B4 W8]'
_cell_volume [150.0023]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.0000 0.0000 0.2500 1
W W1 8 0.1702 0.3298 0.5000 1
]
|
0.0
|
Ricci_MP
|
BW2
|
14.3748
|
14.7568
|
15.0312
|
15.3388
|
mp-1114
|
0
|
100704762505265.7
|
395780104971785.06
|
838162778183045.4
|
1192000690079567.8
|
data_[V2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1501]
_cell_length_b [3.1501]
_cell_length_c [6.2382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [VP]
_chemical_formula_sum '[V2 P2]'
_cell_volume [53.6099]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.0000 0.0000 1
P P1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
VP
|
14.0031
|
14.5975
|
14.9233
|
15.0763
|
mp-1114
|
1
|
112491949634423.08
|
392083729904039.6
|
815142534114218.4
|
1138054110987703.0
|
data_[V2P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1501]
_cell_length_b [3.1501]
_cell_length_c [6.2382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [VP]
_chemical_formula_sum '[V2 P2]'
_cell_volume [53.6099]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.0000 0.0000 1
P P1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
VP
|
14.0511
|
14.5934
|
14.9112
|
15.0562
|
mp-1115
|
0
|
1892810460539344.0
|
2578160203063957.0
|
3057250766362416.0
|
2776674196425536.0
|
data_[Pt1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7610]
_cell_length_b [3.7610]
_cell_length_c [6.1180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [PtSe2]
_chemical_formula_sum '[Pt1 Se2]'
_cell_volume [74.9463]
_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
Se Se1 2 0.3333 0.6667 0.2136 1
]
|
0.62799792241301
|
Ricci_MP
|
PtSe2
|
15.2771
|
15.4113
|
15.4853
|
15.4435
|
mp-1115
|
1
|
1396182274103267.8
|
2957156029513191.5
|
4565081135055795.0
|
6152667718482904.0
|
data_[Pt1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7610]
_cell_length_b [3.7610]
_cell_length_c [6.1180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [PtSe2]
_chemical_formula_sum '[Pt1 Se2]'
_cell_volume [74.9463]
_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
Se Se1 2 0.3333 0.6667 0.2136 1
]
|
0.62799792241301
|
Ricci_MP
|
PtSe2
|
15.1449
|
15.4709
|
15.6594
|
15.7891
|
mp-1116
|
0
|
879630632463011.1
|
1552224269462896.8
|
1776899485684169.8
|
1468682096623718.2
|
data_[Sr4Mg34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [10.5087]
_cell_length_b [10.5087]
_cell_length_c [10.3117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sr2Mg17]
_chemical_formula_sum '[Sr4 Mg34]'
_cell_volume [986.1857]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.2500 1
Sr Sr1 2 0.3333 0.6667 0.7500 1
Mg Mg2 12 0.0385 0.3675 0.2500 1
Mg Mg3 12 0.1651 0.3303 0.5208 1
Mg Mg4 6 0.0000 0.5000 0.0000 1
Mg Mg5 4 0.3333 0.6667 0.1021 1
]
|
0.0
|
Ricci_MP
|
Sr2Mg17
|
14.9443
|
15.191
|
15.2497
|
15.1669
|
mp-1116
|
1
|
834454215458950.4
|
1539097386952313.8
|
1764504773203706.0
|
1449522043499107.8
|
data_[Sr4Mg34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [10.5087]
_cell_length_b [10.5087]
_cell_length_c [10.3117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Sr2Mg17]
_chemical_formula_sum '[Sr4 Mg34]'
_cell_volume [986.1857]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.2500 1
Sr Sr1 2 0.3333 0.6667 0.7500 1
Mg Mg2 12 0.0385 0.3675 0.2500 1
Mg Mg3 12 0.1651 0.3303 0.5208 1
Mg Mg4 6 0.0000 0.5000 0.0000 1
Mg Mg5 4 0.3333 0.6667 0.1021 1
]
|
0.0
|
Ricci_MP
|
Sr2Mg17
|
14.9214
|
15.1873
|
15.2466
|
15.1612
|
mp-1120
|
0
|
927993858104122.4
|
1808574142300122.0
|
2182222827173215.2
|
1925462007328816.8
|
data_[Mo6Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.0028]
_cell_length_b [5.0028]
_cell_length_c [5.0028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Mo3Ir]
_chemical_formula_sum '[Mo6 Ir2]'
_cell_volume [125.2088]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 6 0.0000 0.5000 0.2500 1
Ir Ir1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Mo3Ir
|
14.9675
|
15.2573
|
15.3389
|
15.2845
|
mp-1120
|
1
|
913843444454087.4
|
1790177714197579.2
|
2166539455286216.0
|
1917107456135606.8
|
data_[Mo6Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.0028]
_cell_length_b [5.0028]
_cell_length_c [5.0028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Mo3Ir]
_chemical_formula_sum '[Mo6 Ir2]'
_cell_volume [125.2088]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 6 0.0000 0.5000 0.2500 1
Ir Ir1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Mo3Ir
|
14.9609
|
15.2529
|
15.3358
|
15.2826
|
mp-1121
|
0
|
459044112634869.06
|
1348367191066677.5
|
2385981600961341.0
|
3619542631798297.5
|
data_[Ga1Co1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [2.8872]
_cell_length_b [2.8872]
_cell_length_c [2.8872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [GaCo]
_chemical_formula_sum '[Ga1 Co1]'
_cell_volume [24.0677]
_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
[
Ga Ga0 1 0.5000 0.5000 0.5000 1
Co Co1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
GaCo
|
14.6619
|
15.1298
|
15.3777
|
15.5587
|
mp-1121
|
1
|
489108336902828.56
|
1410576567231668.2
|
2487865287009301.0
|
3779468392747010.5
|
data_[Ga1Co1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [2.8872]
_cell_length_b [2.8872]
_cell_length_c [2.8872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [GaCo]
_chemical_formula_sum '[Ga1 Co1]'
_cell_volume [24.0677]
_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
[
Ga Ga0 1 0.5000 0.5000 0.5000 1
Co Co1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
GaCo
|
14.6894
|
15.1494
|
15.3958
|
15.5774
|
mp-1123
|
0
|
1271948547817395.0
|
1712367801427302.0
|
1685357016871168.2
|
1295774769001979.0
|
data_[Hg4S4]
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 [F-43m]
_cell_length_a [6.0074]
_cell_length_b [6.0074]
_cell_length_c [6.0074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HgS]
_chemical_formula_sum '[Hg4 S4]'
_cell_volume [216.7963]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0000 0.0000 0.0000 1
S S1 4 0.2500 0.2500 0.7500 1
]
|
0.0
|
Ricci_MP
|
HgS
|
15.1045
|
15.2336
|
15.2267
|
15.1125
|
mp-1123
|
1
|
65924470805730.03
|
183518476030149.84
|
352736644352505.6
|
611405093772399.9
|
data_[Hg4S4]
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 [F-43m]
_cell_length_a [6.0074]
_cell_length_b [6.0074]
_cell_length_c [6.0074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HgS]
_chemical_formula_sum '[Hg4 S4]'
_cell_volume [216.7963]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0000 0.0000 0.0000 1
S S1 4 0.2500 0.2500 0.7500 1
]
|
0.0
|
Ricci_MP
|
HgS
|
13.819
|
14.2637
|
14.5475
|
14.7863
|
mp-1124
|
0
|
170261879381330.0
|
218573295486788.75
|
374357951807171.7
|
670333288935557.6
|
data_[Mg4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.2513]
_cell_length_b [5.2513]
_cell_length_c [8.4452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MgZn2]
_chemical_formula_sum '[Mg4 Zn8]'
_cell_volume [201.6848]
_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 4 0.3333 0.6667 0.0624 1
Zn Zn1 6 0.1704 0.3407 0.7500 1
Zn Zn2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
MgZn2
|
14.2311
|
14.3396
|
14.5733
|
14.8263
|
mp-1124
|
1
|
205385337626446.97
|
236101587631721.72
|
369982943838281.8
|
633674460012275.1
|
data_[Mg4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.2513]
_cell_length_b [5.2513]
_cell_length_c [8.4452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MgZn2]
_chemical_formula_sum '[Mg4 Zn8]'
_cell_volume [201.6848]
_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 4 0.3333 0.6667 0.0624 1
Zn Zn1 6 0.1704 0.3407 0.7500 1
Zn Zn2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
MgZn2
|
14.3126
|
14.3731
|
14.5682
|
14.8019
|
mp-1125
|
0
|
1336854875968471.0
|
2139365253312072.8
|
2676320266557697.0
|
3123282180100996.0
|
data_[Li8S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3109]
_cell_length_b [3.8082]
_cell_length_c [7.2622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2S]
_chemical_formula_sum '[Li8 S4]'
_cell_volume [174.5347]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0224 0.7500 0.6656 1
Li Li1 4 0.1412 0.7500 0.0713 1
S S2 4 0.2450 0.2500 0.8888 1
]
|
3.89910558760747
|
Ricci_MP
|
Li2S
|
15.1261
|
15.3303
|
15.4275
|
15.4946
|
mp-1125
|
1
|
1197927091843031.5
|
2284628909355667.0
|
3277382385447825.0
|
4229774700338484.0
|
data_[Li8S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3109]
_cell_length_b [3.8082]
_cell_length_c [7.2622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li2S]
_chemical_formula_sum '[Li8 S4]'
_cell_volume [174.5347]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0224 0.7500 0.6656 1
Li Li1 4 0.1412 0.7500 0.0713 1
S S2 4 0.2450 0.2500 0.8888 1
]
|
3.89910558760747
|
Ricci_MP
|
Li2S
|
15.0784
|
15.3588
|
15.5155
|
15.6263
|
mp-1127
|
0
|
9021960324252.928
|
113189323074580.72
|
396495597123191.5
|
1009133394853260.0
|
data_[Sm8Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7673]
_cell_length_b [7.7673]
_cell_length_c [7.7673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SmPt2]
_chemical_formula_sum '[Sm8 Pt16]'
_cell_volume [468.6104]
_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
[
Sm Sm0 8 0.0000 0.0000 0.5000 1
Pt Pt1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
SmPt2
|
12.9553
|
14.0538
|
14.5982
|
15.0039
|
mp-1127
|
1
|
4349424677349.588
|
93990152117075.02
|
358719068552150.4
|
964151626073201.4
|
data_[Sm8Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7673]
_cell_length_b [7.7673]
_cell_length_c [7.7673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SmPt2]
_chemical_formula_sum '[Sm8 Pt16]'
_cell_volume [468.6104]
_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
[
Sm Sm0 8 0.0000 0.0000 0.5000 1
Pt Pt1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
SmPt2
|
12.6384
|
13.9731
|
14.5548
|
14.9841
|
mp-1128
|
0
|
1014148566684660.0
|
1832989653069252.8
|
2351006698200251.5
|
2790900616039576.5
|
data_[Si4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5964]
_cell_length_b [3.2200]
_cell_length_c [6.3882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SiIr]
_chemical_formula_sum '[Si4 Ir4]'
_cell_volume [115.1176]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.1828 0.2500 0.5603 1
Ir Ir1 4 0.0017 0.2500 0.2056 1
]
|
0.0
|
Ricci_MP
|
SiIr
|
15.0061
|
15.2632
|
15.3713
|
15.4457
|
mp-1128
|
1
|
922658091134517.2
|
1741970631513793.8
|
2277576829653609.0
|
2729268808386550.5
|
data_[Si4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5964]
_cell_length_b [3.2200]
_cell_length_c [6.3882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SiIr]
_chemical_formula_sum '[Si4 Ir4]'
_cell_volume [115.1176]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.1828 0.2500 0.5603 1
Ir Ir1 4 0.0017 0.2500 0.2056 1
]
|
0.0
|
Ricci_MP
|
SiIr
|
14.965
|
15.241
|
15.3575
|
15.436
|
mp-1129
|
0
|
145702652417488.03
|
155662195940848.7
|
35376820463355.55
|
1283810377269.4216
|
data_[Sc1Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.2325]
_cell_length_b [3.2325]
_cell_length_c [3.2325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ScIr]
_chemical_formula_sum '[Sc1 Ir1]'
_cell_volume [33.7770]
_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 0.5000 0.5000 0.5000 1
Ir Ir1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ScIr
|
14.1635
|
14.1922
|
13.5487
|
12.1085
|
mp-1129
|
1
|
53952276106118.414
|
10563759631468.084
|
51346793796006.01
|
249926539475795.84
|
data_[Sc1Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.2325]
_cell_length_b [3.2325]
_cell_length_c [3.2325]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ScIr]
_chemical_formula_sum '[Sc1 Ir1]'
_cell_volume [33.7770]
_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 0.5000 0.5000 0.5000 1
Ir Ir1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ScIr
|
13.732
|
13.0238
|
13.7105
|
14.3978
|
mp-1132
|
0
|
1326350751360393.0
|
1494605995647819.8
|
1487829549459031.0
|
1398046544561426.0
|
data_[Cd4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.7837]
_cell_length_b [4.7837]
_cell_length_c [4.7837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CdO]
_chemical_formula_sum '[Cd4 O4]'
_cell_volume [109.4692]
_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
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
O O1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CdO
|
15.1227
|
15.1745
|
15.1726
|
15.1455
|
mp-1132
|
1
|
7125216201395.468
|
280923283961.766
|
5900811533883.46
|
34144301574561.08
|
data_[Cd4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.7837]
_cell_length_b [4.7837]
_cell_length_c [4.7837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CdO]
_chemical_formula_sum '[Cd4 O4]'
_cell_volume [109.4692]
_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
[
Cd Cd0 4 0.0000 0.0000 0.0000 1
O O1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CdO
|
12.8528
|
11.4486
|
12.7709
|
13.5333
|
mp-1133
|
0
|
912973487375350.4
|
1613983812753159.8
|
2322302785345883.5
|
3106546997495897.0
|
data_[V10S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [8.9912]
_cell_length_b [8.9912]
_cell_length_c [3.1567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [V5S4]
_chemical_formula_sum '[V10 S8]'
_cell_volume [255.1927]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.1210 0.7999 0.5000 1
V V1 2 0.0000 0.0000 0.0000 1
S S2 8 0.0638 0.2716 0.0000 1
]
|
0.0
|
Ricci_MP
|
V5S4
|
14.9605
|
15.2079
|
15.3659
|
15.4923
|
mp-1133
|
1
|
918954702592461.6
|
1623026694215369.2
|
2330778329788579.5
|
3104428186902116.0
|
data_[V10S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [8.9912]
_cell_length_b [8.9912]
_cell_length_c [3.1567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [V5S4]
_chemical_formula_sum '[V10 S8]'
_cell_volume [255.1927]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 8 0.1210 0.7999 0.5000 1
V V1 2 0.0000 0.0000 0.0000 1
S S2 8 0.0638 0.2716 0.0000 1
]
|
0.0
|
Ricci_MP
|
V5S4
|
14.9633
|
15.2103
|
15.3675
|
15.492
|
mp-1136
|
0
|
1106444427842799.4
|
1458370597877480.5
|
1189444577357652.0
|
538109263391132.7
|
data_[Na6As2]
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_3/mmc]
_cell_length_a [5.0982]
_cell_length_b [5.0982]
_cell_length_c [9.0762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Na3As]
_chemical_formula_sum '[Na6 As2]'
_cell_volume [204.3017]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.3333 0.6667 0.9201 1
Na Na1 2 0.0000 0.0000 0.2500 1
As As2 2 0.3333 0.6667 0.2500 1
]
|
0.0940969695050815
|
Ricci_MP
|
Na3As
|
15.0439
|
15.1639
|
15.0753
|
14.7309
|
mp-1136
|
1
|
43854625344361.76
|
124661256156650.62
|
243617545970116.1
|
489325282100454.7
|
data_[Na6As2]
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_3/mmc]
_cell_length_a [5.0982]
_cell_length_b [5.0982]
_cell_length_c [9.0762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Na3As]
_chemical_formula_sum '[Na6 As2]'
_cell_volume [204.3017]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.3333 0.6667 0.9201 1
Na Na1 2 0.0000 0.0000 0.2500 1
As As2 2 0.3333 0.6667 0.2500 1
]
|
0.0940969695050815
|
Ricci_MP
|
Na3As
|
13.642
|
14.0957
|
14.3867
|
14.6896
|
mp-1138
|
0
|
1656321378179087.0
|
2045158085389196.8
|
2307411310479106.5
|
2515162106224166.5
|
data_[Li4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.0834]
_cell_length_b [4.0834]
_cell_length_c [4.0834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiF]
_chemical_formula_sum '[Li4 F4]'
_cell_volume [68.0886]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
F F1 4 0.0000 0.0000 0.5000 1
]
|
8.716404900802921
|
Ricci_MP
|
LiF
|
15.2191
|
15.3107
|
15.3631
|
15.4006
|
mp-1138
|
1
|
382190122652794.7
|
807857734463415.6
|
1221551392800978.0
|
1774772516111142.8
|
data_[Li4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.0834]
_cell_length_b [4.0834]
_cell_length_c [4.0834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiF]
_chemical_formula_sum '[Li4 F4]'
_cell_volume [68.0886]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
F F1 4 0.0000 0.0000 0.5000 1
]
|
8.716404900802921
|
Ricci_MP
|
LiF
|
14.5823
|
14.9073
|
15.0869
|
15.2491
|
mp-1139
|
0
|
804672905675126.5
|
1796336911115315.2
|
2967850093803393.0
|
4239516130284889.0
|
data_[Co6Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.1122]
_cell_length_b [5.1122]
_cell_length_c [4.0887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Co3Mo]
_chemical_formula_sum '[Co6 Mo2]'
_cell_volume [92.5389]
_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
[
Co Co0 6 0.1619 0.3238 0.7500 1
Mo Mo1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Co3Mo
|
14.9056
|
15.2544
|
15.4724
|
15.6273
|
mp-1139
|
1
|
806525593914739.1
|
1807838073680072.0
|
2981366792007775.5
|
4245108190530509.5
|
data_[Co6Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.1122]
_cell_length_b [5.1122]
_cell_length_c [4.0887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Co3Mo]
_chemical_formula_sum '[Co6 Mo2]'
_cell_volume [92.5389]
_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
[
Co Co0 6 0.1619 0.3238 0.7500 1
Mo Mo1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Co3Mo
|
14.9066
|
15.2572
|
15.4744
|
15.6279
|
mp-1143
|
0
|
1126819888725351.2
|
1466062079673889.0
|
1650150587036882.2
|
1748466118760792.8
|
data_[Al12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.8050]
_cell_length_b [4.8050]
_cell_length_c [13.1163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al12 O18]'
_cell_volume [262.2601]
_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
[
Al Al0 12 0.0000 0.0000 0.1479 1
O O1 18 0.0000 0.3061 0.2500 1
]
|
5.85369929027127
|
Ricci_MP
|
Al2O3
|
15.0519
|
15.1662
|
15.2175
|
15.2427
|
mp-1143
|
1
|
194212404042971.75
|
502909826495674.8
|
881323366921972.6
|
1486918387223359.0
|
data_[Al12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.8050]
_cell_length_b [4.8050]
_cell_length_c [13.1163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Al2O3]
_chemical_formula_sum '[Al12 O18]'
_cell_volume [262.2601]
_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
[
Al Al0 12 0.0000 0.0000 0.1479 1
O O1 18 0.0000 0.3061 0.2500 1
]
|
5.85369929027127
|
Ricci_MP
|
Al2O3
|
14.2883
|
14.7015
|
14.9451
|
15.1723
|
mp-1144
|
0
|
1575331518180.128
|
8740723532542.995
|
19309805331312.324
|
42744651826558.45
|
data_[Er4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6134]
_cell_length_b [5.6134]
_cell_length_c [5.6134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ErP]
_chemical_formula_sum '[Er4 P4]'
_cell_volume [176.8840]
_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
[
Er Er0 4 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ErP
|
12.1974
|
12.9415
|
13.2858
|
13.6309
|
mp-1144
|
1
|
10605712328674.645
|
24891057568007.91
|
53181299553238.72
|
117327075883003.69
|
data_[Er4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6134]
_cell_length_b [5.6134]
_cell_length_c [5.6134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ErP]
_chemical_formula_sum '[Er4 P4]'
_cell_volume [176.8840]
_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
[
Er Er0 4 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ErP
|
13.0255
|
13.396
|
13.7258
|
14.0694
|
mp-1145
|
0
|
2328554205904758.0
|
5494490217185774.0
|
8180031351802707.0
|
1.0040043924582882e+16
|
data_[Ti1B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.0351]
_cell_length_b [3.0351]
_cell_length_c [3.2232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [TiB2]
_chemical_formula_sum '[Ti1 B2]'
_cell_volume [25.7139]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.0000 0.0000 0.0000 1
B B1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
TiB2
|
15.3671
|
15.7399
|
15.9128
|
16.0017
|
mp-1145
|
1
|
2268843545473386.5
|
5455284119962323.0
|
8361210874537216.0
|
1.0652260347932888e+16
|
data_[Ti1B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.0351]
_cell_length_b [3.0351]
_cell_length_c [3.2232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [TiB2]
_chemical_formula_sum '[Ti1 B2]'
_cell_volume [25.7139]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.0000 0.0000 0.0000 1
B B1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
TiB2
|
15.3558
|
15.7368
|
15.9223
|
16.0274
|
mp-1146
|
0
|
1103161206689364.0
|
2475794780300458.0
|
3462491689686576.0
|
4218814163219439.0
|
data_[Th4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2780]
_cell_length_b [4.2995]
_cell_length_c [8.6500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ThS2]
_chemical_formula_sum '[Th4 S8]'
_cell_volume [270.6758]
_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 0.2497 0.7500 0.6172 1
S S1 4 0.0276 0.7500 0.3350 1
S S2 4 0.1394 0.7500 0.9292 1
]
|
1.03189649304699
|
Ricci_MP
|
ThS2
|
15.0426
|
15.3937
|
15.5394
|
15.6252
|
mp-1146
|
1
|
374100251530137.06
|
783289511346922.0
|
1169912416881047.2
|
1643792440106690.2
|
data_[Th4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2780]
_cell_length_b [4.2995]
_cell_length_c [8.6500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ThS2]
_chemical_formula_sum '[Th4 S8]'
_cell_volume [270.6758]
_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 0.2497 0.7500 0.6172 1
S S1 4 0.0276 0.7500 0.3350 1
S S2 4 0.1394 0.7500 0.9292 1
]
|
1.03189649304699
|
Ricci_MP
|
ThS2
|
14.573
|
14.8939
|
15.0682
|
15.2158
|
mp-1148
|
0
|
109220715065116.8
|
124713026914769.86
|
134327666958189.36
|
179554297483131.28
|
data_[Th8Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.3484]
_cell_length_b [7.3484]
_cell_length_c [5.9543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Th2Pd]
_chemical_formula_sum '[Th8 Pd4]'
_cell_volume [321.5299]
_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 8 0.1617 0.3383 0.5000 1
Pd Pd1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Th2Pd
|
14.0383
|
14.0959
|
14.1282
|
14.2542
|
mp-1148
|
1
|
111797755918170.36
|
129731756071417.44
|
139724255972267.42
|
185568661619670.16
|
data_[Th8Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.3484]
_cell_length_b [7.3484]
_cell_length_c [5.9543]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Th2Pd]
_chemical_formula_sum '[Th8 Pd4]'
_cell_volume [321.5299]
_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 8 0.1617 0.3383 0.5000 1
Pd Pd1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Th2Pd
|
14.0484
|
14.113
|
14.1453
|
14.2685
|
mp-1153
|
0
|
1840298307060810.8
|
2617561618196249.0
|
3190875542747534.0
|
3822249240930345.5
|
data_[Li8S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.7214]
_cell_length_b [5.7214]
_cell_length_c [5.7214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2S]
_chemical_formula_sum '[Li8 S4]'
_cell_volume [187.2830]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1
S S1 4 0.0000 0.0000 0.0000 1
]
|
3.4112054749976704
|
Ricci_MP
|
Li2S
|
15.2649
|
15.4179
|
15.5039
|
15.5823
|
mp-1153
|
1
|
817883404696028.1
|
1740313759822010.0
|
2641269593026305.0
|
3837637389349249.0
|
data_[Li8S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.7214]
_cell_length_b [5.7214]
_cell_length_c [5.7214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2S]
_chemical_formula_sum '[Li8 S4]'
_cell_volume [187.2830]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1
S S1 4 0.0000 0.0000 0.0000 1
]
|
3.4112054749976704
|
Ricci_MP
|
Li2S
|
14.9127
|
15.2406
|
15.4218
|
15.5841
|
mp-1154
|
0
|
642430239110265.0
|
1269330993520959.0
|
1675175073241008.0
|
1642539249840150.0
|
data_[Ho16C28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.6884]
_cell_length_b [12.5369]
_cell_length_c [13.7567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7223]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ho4C7]
_chemical_formula_sum '[Ho16 C28]'
_cell_volume [628.7716]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.1233 0.5397 0.8822 1
Ho Ho1 4 0.1331 0.6949 0.2896 1
Ho Ho2 4 0.2635 0.2373 0.9934 1
Ho Ho3 4 0.3006 0.5155 0.6074 1
C C4 4 0.1652 0.1407 0.8257 1
C C5 4 0.2073 0.6167 0.4497 1
C C6 4 0.2441 0.6100 0.0476 1
C C7 4 0.3028 0.1515 0.7436 1
C C8 4 0.3753 0.1716 0.6521 1
C C9 4 0.4093 0.0827 0.2707 1
C C10 4 0.4144 0.6039 0.1396 1
]
|
0.58670464740546
|
Ricci_MP
|
Ho4C7
|
14.8078
|
15.1036
|
15.2241
|
15.2155
|
mp-1154
|
1
|
1390766183943531.5
|
1928198109876743.2
|
2197396304675863.2
|
2224405623676975.2
|
data_[Ho16C28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.6884]
_cell_length_b [12.5369]
_cell_length_c [13.7567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7223]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ho4C7]
_chemical_formula_sum '[Ho16 C28]'
_cell_volume [628.7716]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.1233 0.5397 0.8822 1
Ho Ho1 4 0.1331 0.6949 0.2896 1
Ho Ho2 4 0.2635 0.2373 0.9934 1
Ho Ho3 4 0.3006 0.5155 0.6074 1
C C4 4 0.1652 0.1407 0.8257 1
C C5 4 0.2073 0.6167 0.4497 1
C C6 4 0.2441 0.6100 0.0476 1
C C7 4 0.3028 0.1515 0.7436 1
C C8 4 0.3753 0.1716 0.6521 1
C C9 4 0.4093 0.0827 0.2707 1
C C10 4 0.4144 0.6039 0.1396 1
]
|
0.58670464740546
|
Ricci_MP
|
Ho4C7
|
15.1433
|
15.2852
|
15.3419
|
15.3472
|
mp-1156
|
0
|
1635079965651120.2
|
2884732140610110.0
|
3780427165141775.0
|
3740711441874468.0
|
data_[Ga4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2191]
_cell_length_b [6.2191]
_cell_length_c [6.2191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [GaSb]
_chemical_formula_sum '[Ga4 Sb4]'
_cell_volume [240.5330]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.0000 0.0000 1
Sb Sb1 4 0.2500 0.2500 0.7500 1
]
|
0.0
|
Ricci_MP
|
GaSb
|
15.2135
|
15.4601
|
15.5775
|
15.573
|
mp-1156
|
1
|
1144269483075211.2
|
2585176011197079.5
|
4141178737376375.0
|
6151672425726955.0
|
data_[Ga4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2191]
_cell_length_b [6.2191]
_cell_length_c [6.2191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [GaSb]
_chemical_formula_sum '[Ga4 Sb4]'
_cell_volume [240.5330]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.0000 0.0000 1
Sb Sb1 4 0.2500 0.2500 0.7500 1
]
|
0.0
|
Ricci_MP
|
GaSb
|
15.0585
|
15.4125
|
15.6171
|
15.789
|
mp-1159
|
0
|
645617369831625.4
|
1270358964659510.0
|
1794490251770507.2
|
2305294756341625.0
|
data_[Zr8Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.2776]
_cell_length_b [6.2776]
_cell_length_c [5.7366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Zr2Fe]
_chemical_formula_sum '[Zr8 Fe4]'
_cell_volume [226.0681]
_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 0.1783 0.3217 0.5000 1
Fe Fe1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Zr2Fe
|
14.81
|
15.1039
|
15.2539
|
15.3627
|
mp-1159
|
1
|
640907385614172.1
|
1269150517640069.2
|
1804139476147544.0
|
2327841834985772.0
|
data_[Zr8Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.2776]
_cell_length_b [6.2776]
_cell_length_c [5.7366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Zr2Fe]
_chemical_formula_sum '[Zr8 Fe4]'
_cell_volume [226.0681]
_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 0.1783 0.3217 0.5000 1
Fe Fe1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Zr2Fe
|
14.8068
|
15.1035
|
15.2563
|
15.367
|
mp-1163
|
0
|
477766300223449.7
|
701143057452033.4
|
1208516242434681.5
|
2127117975855312.0
|
data_[U8Be104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [Fm-3c]
_cell_length_a [10.1465]
_cell_length_b [10.1465]
_cell_length_c [10.1465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [226]
_chemical_formula_structural [UBe13]
_chemical_formula_sum '[U8 Be104]'
_cell_volume [1044.6044]
_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
[
U U0 8 0.2500 0.2500 0.2500 1
Be Be1 96 0.0000 0.1164 0.3240 1
Be Be2 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
UBe13
|
14.6792
|
14.8458
|
15.0823
|
15.3278
|
mp-1163
|
1
|
443642650715093.8
|
671452046875438.2
|
1183714057605692.2
|
2113504130844752.8
|
data_[U8Be104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [Fm-3c]
_cell_length_a [10.1465]
_cell_length_b [10.1465]
_cell_length_c [10.1465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [226]
_chemical_formula_structural [UBe13]
_chemical_formula_sum '[U8 Be104]'
_cell_volume [1044.6044]
_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
[
U U0 8 0.2500 0.2500 0.2500 1
Be Be1 96 0.0000 0.1164 0.3240 1
Be Be2 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
UBe13
|
14.647
|
14.827
|
15.0732
|
15.325
|
mp-1164
|
0
|
752089512573.4985
|
2043064457816.3691
|
3737515636212.135
|
7979794451373.449
|
data_[Th4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.3546]
_cell_length_b [5.3546]
_cell_length_c [5.3546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ThC]
_chemical_formula_sum '[Th4 C4]'
_cell_volume [153.5260]
_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
C C1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ThC
|
11.8763
|
12.3103
|
12.5726
|
12.902
|
mp-1164
|
1
|
711214614544.8738
|
700615333101.2703
|
519124663310.7532
|
809657218201.6444
|
data_[Th4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.3546]
_cell_length_b [5.3546]
_cell_length_c [5.3546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ThC]
_chemical_formula_sum '[Th4 C4]'
_cell_volume [153.5260]
_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
C C1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ThC
|
11.852
|
11.8455
|
11.7153
|
11.9083
|
mp-1167
|
0
|
203011845958102.03
|
164381030912511.25
|
134812502529892.8
|
104433625923022.58
|
data_[C4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.7225]
_cell_length_b [4.4709]
_cell_length_c [8.7036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CF4]
_chemical_formula_sum '[C4 F16]'
_cell_volume [294.4944]
_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
[
C C0 4 0.0000 0.4261 0.2500 1
F F1 8 0.0333 0.2524 0.3893 1
F F2 8 0.1411 0.4005 0.7914 1
]
|
9.06080578062701
|
Ricci_MP
|
CF4
|
14.3075
|
14.2159
|
14.1297
|
14.0188
|
mp-1167
|
1
|
335324432131016.2
|
753991699595749.9
|
1184212890548356.0
|
1785412469873499.0
|
data_[C4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.7225]
_cell_length_b [4.4709]
_cell_length_c [8.7036]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8126]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CF4]
_chemical_formula_sum '[C4 F16]'
_cell_volume [294.4944]
_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
[
C C0 4 0.0000 0.4261 0.2500 1
F F1 8 0.0333 0.2524 0.3893 1
F F2 8 0.1411 0.4005 0.7914 1
]
|
9.06080578062701
|
Ricci_MP
|
CF4
|
14.5255
|
14.8774
|
15.0734
|
15.2517
|
mp-1168
|
0
|
1266262173319580.2
|
2302486263703309.0
|
2275236079620575.5
|
1147354054113810.2
|
data_[Hf4Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0306]
_cell_length_b [15.8543]
_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 [HfTe5]
_chemical_formula_sum '[Hf4 Te20]'
_cell_volume [884.3904]
_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
[
Hf Hf0 4 0.0000 0.3122 0.2500 1
Te Te1 8 0.0000 0.0829 0.6495 1
Te Te2 8 0.0000 0.2138 0.0664 1
Te Te3 4 0.0000 0.3276 0.7500 1
]
|
0.0429939864988
|
Ricci_MP
|
HfTe5
|
15.1025
|
15.3622
|
15.357
|
15.0597
|
mp-1168
|
1
|
6796331553424019.0
|
8087781932939837.0
|
6668690918938119.0
|
4026975332802007.0
|
data_[Hf4Te20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0306]
_cell_length_b [15.8543]
_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 [HfTe5]
_chemical_formula_sum '[Hf4 Te20]'
_cell_volume [884.3904]
_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
[
Hf Hf0 4 0.0000 0.3122 0.2500 1
Te Te1 8 0.0000 0.0829 0.6495 1
Te Te2 8 0.0000 0.2138 0.0664 1
Te Te3 4 0.0000 0.3276 0.7500 1
]
|
0.0429939864988
|
Ricci_MP
|
HfTe5
|
15.8323
|
15.9078
|
15.824
|
15.605
|
mp-1169
|
0
|
220111987320912.72
|
606472417283064.1
|
1211183010653768.0
|
2588596028986519.5
|
data_[Sc1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.2554]
_cell_length_b [3.2554]
_cell_length_c [3.2554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ScCu]
_chemical_formula_sum '[Sc1 Cu1]'
_cell_volume [34.4989]
_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 0.5000 0.5000 0.5000 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ScCu
|
14.3426
|
14.7828
|
15.0832
|
15.4131
|
mp-1169
|
1
|
229711457752335.28
|
605238150612310.5
|
1205141965713646.2
|
2577691547031576.0
|
data_[Sc1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.2554]
_cell_length_b [3.2554]
_cell_length_c [3.2554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ScCu]
_chemical_formula_sum '[Sc1 Cu1]'
_cell_volume [34.4989]
_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 0.5000 0.5000 0.5000 1
Cu Cu1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ScCu
|
14.3612
|
14.7819
|
15.081
|
15.4112
|
mp-1170
|
0
|
3499420532164387.5
|
3575351030715746.0
|
3405082092819368.5
|
3123786887943196.5
|
data_[Sn1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6999]
_cell_length_b [3.6999]
_cell_length_c [6.9780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SnS2]
_chemical_formula_sum '[Sn1 S2]'
_cell_volume [82.7263]
_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
S S1 2 0.3333 0.6667 0.2118 1
]
|
1.55770206337377
|
Ricci_MP
|
SnS2
|
15.544
|
15.5533
|
15.5321
|
15.4947
|
mp-1170
|
1
|
2204300896352900.8
|
3337664182453901.0
|
4090075377965388.0
|
4832176878058039.0
|
data_[Sn1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6999]
_cell_length_b [3.6999]
_cell_length_c [6.9780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [SnS2]
_chemical_formula_sum '[Sn1 S2]'
_cell_volume [82.7263]
_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
S S1 2 0.3333 0.6667 0.2118 1
]
|
1.55770206337377
|
Ricci_MP
|
SnS2
|
15.3433
|
15.5234
|
15.6117
|
15.6841
|
mp-1175
|
0
|
353277691317621.1
|
746180894468627.5
|
1115915169168184.0
|
1562316762858997.2
|
data_[Sr4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [7.0090]
_cell_length_b [8.0834]
_cell_length_c [7.2794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [SrS3]
_chemical_formula_sum '[Sr4 S12]'
_cell_volume [412.4282]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.9974 1
S S1 8 0.1424 0.1645 0.6398 1
S S2 4 0.0000 0.0000 0.4668 1
]
|
1.0704006012088902
|
Ricci_MP
|
SrS3
|
14.5481
|
14.8728
|
15.0476
|
15.1938
|
mp-1175
|
1
|
723206902227368.1
|
1342663947114166.0
|
1739416332492376.2
|
1973252867063348.8
|
data_[Sr4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [7.0090]
_cell_length_b [8.0834]
_cell_length_c [7.2794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [SrS3]
_chemical_formula_sum '[Sr4 S12]'
_cell_volume [412.4282]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.9974 1
S S1 8 0.1424 0.1645 0.6398 1
S S2 4 0.0000 0.0000 0.4668 1
]
|
1.0704006012088902
|
Ricci_MP
|
SrS3
|
14.8593
|
15.128
|
15.2404
|
15.2952
|
mp-1179
|
0
|
446852107817576.5
|
606265089417813.6
|
743735652994678.2
|
971697313980570.6
|
data_[Dy1Ni5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.8617]
_cell_length_b [4.8617]
_cell_length_c [3.9519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [DyNi5]
_chemical_formula_sum '[Dy1 Ni5]'
_cell_volume [80.8913]
_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
[
Dy Dy0 1 0.0000 0.0000 0.0000 1
Ni Ni1 3 0.0000 0.5000 0.5000 1
Ni Ni2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
DyNi5
|
14.6502
|
14.7827
|
14.8714
|
14.9875
|
mp-1179
|
1
|
454334412942572.2
|
614500545209618.4
|
749412835687652.1
|
973772946583276.4
|
data_[Dy1Ni5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.8617]
_cell_length_b [4.8617]
_cell_length_c [3.9519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [DyNi5]
_chemical_formula_sum '[Dy1 Ni5]'
_cell_volume [80.8913]
_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
[
Dy Dy0 1 0.0000 0.0000 0.0000 1
Ni Ni1 3 0.0000 0.5000 0.5000 1
Ni Ni2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
DyNi5
|
14.6574
|
14.7885
|
14.8747
|
14.9885
|
mp-1182
|
0
|
103595357450352.31
|
183570431146366.0
|
230653564349636.62
|
242050489094556.88
|
data_[Dy4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9166]
_cell_length_b [3.8348]
_cell_length_c [5.6971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DySi]
_chemical_formula_sum '[Dy4 Si4]'
_cell_volume [172.9548]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1795 0.2500 0.1146 1
Si Si1 4 0.0379 0.2500 0.6295 1
]
|
0.0
|
Ricci_MP
|
DySi
|
14.0153
|
14.2638
|
14.363
|
14.3839
|
mp-1182
|
1
|
90449318928093.69
|
165116803602464.38
|
207838448838339.25
|
217632683342239.03
|
data_[Dy4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9166]
_cell_length_b [3.8348]
_cell_length_c [5.6971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [DySi]
_chemical_formula_sum '[Dy4 Si4]'
_cell_volume [172.9548]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.1795 0.2500 0.1146 1
Si Si1 4 0.0379 0.2500 0.6295 1
]
|
0.0
|
Ricci_MP
|
DySi
|
13.9564
|
14.2178
|
14.3177
|
14.3377
|
mp-1184
|
0
|
190400314734710.16
|
96638817642170.14
|
43814504231543.73
|
30753384578418.49
|
data_[La16C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.8189]
_cell_length_b [8.8189]
_cell_length_c [8.8189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [La2C3]
_chemical_formula_sum '[La16 C24]'
_cell_volume [685.8681]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 16 0.0522 0.0522 0.0522 1
C C1 24 0.0000 0.2500 0.2996 1
]
|
0.0
|
Ricci_MP
|
La2C3
|
14.2797
|
13.9852
|
13.6416
|
13.4879
|
mp-1184
|
1
|
258975868136199.6
|
148120330231286.06
|
72157824099374.9
|
44378761451858.49
|
data_[La16C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.8189]
_cell_length_b [8.8189]
_cell_length_c [8.8189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [La2C3]
_chemical_formula_sum '[La16 C24]'
_cell_volume [685.8681]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 16 0.0522 0.0522 0.0522 1
C C1 24 0.0000 0.2500 0.2996 1
]
|
0.0
|
Ricci_MP
|
La2C3
|
14.4133
|
14.1706
|
13.8583
|
13.6472
|
mp-1185
|
0
|
6544848314088.16
|
67970430186913.21
|
220623589750808.6
|
615855104944399.6
|
data_[V1Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8168]
_cell_length_b [3.8168]
_cell_length_c [3.8168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [VRh3]
_chemical_formula_sum '[V1 Rh3]'
_cell_volume [55.6047]
_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
[
V V0 1 0.0000 0.0000 0.0000 1
Rh Rh1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
VRh3
|
12.8159
|
13.8323
|
14.3437
|
14.7895
|
mp-1185
|
1
|
4523767096570.574
|
62191748741745.22
|
212007961641150.62
|
603191122672506.4
|
data_[V1Rh3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8168]
_cell_length_b [3.8168]
_cell_length_c [3.8168]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [VRh3]
_chemical_formula_sum '[V1 Rh3]'
_cell_volume [55.6047]
_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
[
V V0 1 0.0000 0.0000 0.0000 1
Rh Rh1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
VRh3
|
12.6555
|
13.7937
|
14.3264
|
14.7805
|
mp-1186
|
0
|
1817483854052310.0
|
2960628589124405.0
|
3670828091563327.0
|
4219339234886669.5
|
data_[Zr1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6909]
_cell_length_b [3.6909]
_cell_length_c [6.6111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [ZrS2]
_chemical_formula_sum '[Zr1 S2]'
_cell_volume [77.9966]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.2204 1
]
|
1.0477063070696502
|
Ricci_MP
|
ZrS2
|
15.2595
|
15.4714
|
15.5648
|
15.6252
|
mp-1186
|
1
|
2026132130854100.8
|
3260226848058134.0
|
4063654777742384.0
|
4797385745676464.0
|
data_[Zr1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6909]
_cell_length_b [3.6909]
_cell_length_c [6.6111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [ZrS2]
_chemical_formula_sum '[Zr1 S2]'
_cell_volume [77.9966]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.2204 1
]
|
1.0477063070696502
|
Ricci_MP
|
ZrS2
|
15.3067
|
15.5132
|
15.6089
|
15.681
|
mp-1187
|
0
|
108056071081669.62
|
152368134599560.47
|
224974256940066.28
|
426746408141829.2
|
data_[Th8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7157]
_cell_length_b [7.7157]
_cell_length_c [7.7157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ThIr2]
_chemical_formula_sum '[Th8 Ir16]'
_cell_volume [459.3230]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 8 0.0000 0.0000 0.5000 1
Ir Ir1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
ThIr2
|
14.0336
|
14.1829
|
14.3521
|
14.6302
|
mp-1187
|
1
|
101043416192439.69
|
134150440019397.86
|
197636206709488.4
|
384060724477182.8
|
data_[Th8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7157]
_cell_length_b [7.7157]
_cell_length_c [7.7157]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ThIr2]
_chemical_formula_sum '[Th8 Ir16]'
_cell_volume [459.3230]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 8 0.0000 0.0000 0.5000 1
Ir Ir1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
ThIr2
|
14.0045
|
14.1276
|
14.2959
|
14.5844
|
mp-1189
|
0
|
743749542911344.6
|
1343224644227353.0
|
1788776524592902.0
|
2284910503624805.0
|
data_[Pr8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.0903]
_cell_length_b [8.0903]
_cell_length_c [8.0903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PrAl2]
_chemical_formula_sum '[Pr8 Al16]'
_cell_volume [529.5289]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.0000 0.0000 0.0000 1
Al Al1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
PrAl2
|
14.8714
|
15.1281
|
15.2526
|
15.3589
|
mp-1189
|
1
|
831731251056505.9
|
1425920962711901.0
|
1839306869589488.0
|
2283578326297873.0
|
data_[Pr8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.0903]
_cell_length_b [8.0903]
_cell_length_c [8.0903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PrAl2]
_chemical_formula_sum '[Pr8 Al16]'
_cell_volume [529.5289]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.0000 0.0000 0.0000 1
Al Al1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
PrAl2
|
14.92
|
15.1541
|
15.2647
|
15.3586
|
mp-1190
|
0
|
1781632300870644.2
|
2843244023549926.0
|
3705532148842216.0
|
4754134520970115.0
|
data_[Zn4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.7423]
_cell_length_b [5.7423]
_cell_length_c [5.7423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZnSe]
_chemical_formula_sum '[Zn4 Se4]'
_cell_volume [189.3506]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.2500 0.2500 0.7500 1
]
|
1.1693003758480602
|
Ricci_MP
|
ZnSe
|
15.2508
|
15.4538
|
15.5689
|
15.6771
|
mp-1190
|
1
|
82205885245992.38
|
144655123620105.1
|
277606570586677.88
|
567125379207190.4
|
data_[Zn4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.7423]
_cell_length_b [5.7423]
_cell_length_c [5.7423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [ZnSe]
_chemical_formula_sum '[Zn4 Se4]'
_cell_volume [189.3506]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.2500 0.2500 0.7500 1
]
|
1.1693003758480602
|
Ricci_MP
|
ZnSe
|
13.9149
|
14.1603
|
14.4434
|
14.7537
|
mp-1194
|
0
|
75743608058590.56
|
174568124008434.4
|
307871329004941.6
|
552584121552021.8
|
data_[Cd1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0085]
_cell_length_b [3.0085]
_cell_length_c [3.8976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CdPt]
_chemical_formula_sum '[Cd1 Pt1]'
_cell_volume [35.2782]
_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
[
Cd Cd0 1 0.0000 0.0000 0.0000 1
Pt Pt1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CdPt
|
13.8793
|
14.242
|
14.4884
|
14.7424
|
mp-1194
|
1
|
66840757042146.51
|
167659660636251.9
|
300876304744938.06
|
539734328900872.94
|
data_[Cd1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0085]
_cell_length_b [3.0085]
_cell_length_c [3.8976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CdPt]
_chemical_formula_sum '[Cd1 Pt1]'
_cell_volume [35.2782]
_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
[
Cd Cd0 1 0.0000 0.0000 0.0000 1
Pt Pt1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CdPt
|
13.825
|
14.2244
|
14.4784
|
14.7322
|
mp-1195
|
0
|
646001328577622.9
|
688250910197415.6
|
658076460694987.8
|
599539687460852.6
|
data_[Ba6P28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5686]
_cell_length_b [13.2501]
_cell_length_c [12.2204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3P14]
_chemical_formula_sum '[Ba6 P28]'
_cell_volume [900.5950]
_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
[
Ba Ba0 4 0.1828 0.1528 0.8876 1
Ba Ba1 2 0.0000 0.0000 0.5000 1
P P2 4 0.0494 0.1526 0.1517 1
P P3 4 0.2597 0.2243 0.6443 1
P P4 4 0.2763 0.0128 0.1870 1
P P5 4 0.2956 0.0880 0.3568 1
P P6 4 0.3753 0.7145 0.2270 1
P P7 4 0.3870 0.6822 0.0538 1
P P8 4 0.4113 0.5639 0.3138 1
]
|
1.7609030723483203
|
Ricci_MP
|
Ba3P14
|
14.8102
|
14.8377
|
14.8183
|
14.7778
|
mp-1195
|
1
|
1108052675429504.4
|
1542445522949684.0
|
1627032735973983.0
|
1554198387543027.0
|
data_[Ba6P28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5686]
_cell_length_b [13.2501]
_cell_length_c [12.2204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.1401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3P14]
_chemical_formula_sum '[Ba6 P28]'
_cell_volume [900.5950]
_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
[
Ba Ba0 4 0.1828 0.1528 0.8876 1
Ba Ba1 2 0.0000 0.0000 0.5000 1
P P2 4 0.0494 0.1526 0.1517 1
P P3 4 0.2597 0.2243 0.6443 1
P P4 4 0.2763 0.0128 0.1870 1
P P5 4 0.2956 0.0880 0.3568 1
P P6 4 0.3753 0.7145 0.2270 1
P P7 4 0.3870 0.6822 0.0538 1
P P8 4 0.4113 0.5639 0.3138 1
]
|
1.7609030723483203
|
Ricci_MP
|
Ba3P14
|
15.0446
|
15.1882
|
15.2114
|
15.1915
|
mp-1200
|
0
|
273622341398973.5
|
320317292943920.2
|
315235586302553.3
|
307511826615537.25
|
data_[Tb1Co5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9312]
_cell_length_b [4.9312]
_cell_length_c [3.9474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [TbCo5]
_chemical_formula_sum '[Tb1 Co5]'
_cell_volume [83.1301]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.0000 0.0000 0.0000 1
Co Co1 3 0.0000 0.5000 0.5000 1
Co Co2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
TbCo5
|
14.4372
|
14.5056
|
14.4986
|
14.4879
|
mp-1200
|
1
|
278439417664220.8
|
321982332934382.06
|
313004141074484.8
|
300974809039707.9
|
data_[Tb1Co5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9312]
_cell_length_b [4.9312]
_cell_length_c [3.9474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [TbCo5]
_chemical_formula_sum '[Tb1 Co5]'
_cell_volume [83.1301]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.0000 0.0000 0.0000 1
Co Co1 3 0.0000 0.5000 0.5000 1
Co Co2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
TbCo5
|
14.4447
|
14.5078
|
14.4956
|
14.4785
|
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