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-501
|
0
|
106003579186452.2
|
165483636333882.47
|
146880865287444.0
|
121267493393946.84
|
data_[Ta4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4880]
_cell_length_b [3.4880]
_cell_length_c [27.2481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TaSe2]
_chemical_formula_sum '[Ta4 Se8]'
_cell_volume [287.0843]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.0000 0.0000 1
Ta Ta1 2 0.0000 0.0000 0.2500 1
Se Se2 4 0.3333 0.6667 0.0610 1
Se Se3 4 0.3333 0.6667 0.6886 1
]
|
0.0
|
Ricci_MP
|
TaSe2
|
14.0253
|
14.2188
|
14.167
|
14.0837
|
mp-501
|
1
|
119466039794785.02
|
168616478526606.2
|
144586133551806.97
|
123983397677797.12
|
data_[Ta4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4880]
_cell_length_b [3.4880]
_cell_length_c [27.2481]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TaSe2]
_chemical_formula_sum '[Ta4 Se8]'
_cell_volume [287.0843]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.0000 0.0000 1
Ta Ta1 2 0.0000 0.0000 0.2500 1
Se Se2 4 0.3333 0.6667 0.0610 1
Se Se3 4 0.3333 0.6667 0.6886 1
]
|
0.0
|
Ricci_MP
|
TaSe2
|
14.0772
|
14.2269
|
14.1601
|
14.0934
|
mp-502
|
0
|
785207819214901.1
|
733733829796300.5
|
647726097977737.6
|
539971559946885.75
|
data_[As8S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.0939]
_cell_length_b [8.4773]
_cell_length_c [8.2618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [As4S5]
_chemical_formula_sum '[As8 S10]'
_cell_volume [553.1612]
_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
[
As As0 4 0.2625 0.0194 0.6116 1
As As1 2 0.2173 0.2500 0.9776 1
As As2 2 0.4706 0.7500 0.0482 1
S S3 4 0.1182 0.0389 0.8177 1
S S4 4 0.4724 0.5426 0.2250 1
S S5 2 0.2164 0.2500 0.4651 1
]
|
1.9859003997947304
|
Ricci_MP
|
As4S5
|
14.895
|
14.8655
|
14.8114
|
14.7324
|
mp-502
|
1
|
605613916384690.0
|
1146082288578049.8
|
1612982466737568.8
|
2079711497033700.0
|
data_[As8S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.0939]
_cell_length_b [8.4773]
_cell_length_c [8.2618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [As4S5]
_chemical_formula_sum '[As8 S10]'
_cell_volume [553.1612]
_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
[
As As0 4 0.2625 0.0194 0.6116 1
As As1 2 0.2173 0.2500 0.9776 1
As As2 2 0.4706 0.7500 0.0482 1
S S3 4 0.1182 0.0389 0.8177 1
S S4 4 0.4724 0.5426 0.2250 1
S S5 2 0.2164 0.2500 0.4651 1
]
|
1.9859003997947304
|
Ricci_MP
|
As4S5
|
14.7822
|
15.0592
|
15.2076
|
15.318
|
mp-503
|
0
|
1328684573269.936
|
134774929618.36176
|
6061994663023.676
|
26634574741816.957
|
data_[Th4S4]
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 [Fm-3m]
_cell_length_a [5.7194]
_cell_length_b [5.7194]
_cell_length_c [5.7194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ThS]
_chemical_formula_sum '[Th4 S4]'
_cell_volume [187.0951]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.0000 0.0000 0.5000 1
S S1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ThS
|
12.1234
|
11.1296
|
12.7826
|
13.4254
|
mp-503
|
1
|
2354459446585.5
|
538917144208.5686
|
8882564638699.148
|
34983132044194.363
|
data_[Th4S4]
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 [Fm-3m]
_cell_length_a [5.7194]
_cell_length_b [5.7194]
_cell_length_c [5.7194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ThS]
_chemical_formula_sum '[Th4 S4]'
_cell_volume [187.0951]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.0000 0.0000 0.5000 1
S S1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ThS
|
12.3719
|
11.7315
|
12.9485
|
13.5439
|
mp-504
|
0
|
170361820935784.3
|
458217031095772.94
|
890778153496446.6
|
1795961401129170.0
|
data_[Cu6S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.7966]
_cell_length_b [3.7966]
_cell_length_c [16.4407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CuS]
_chemical_formula_sum '[Cu6 S6]'
_cell_volume [205.2262]
_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
[
Cu Cu0 4 0.3333 0.6667 0.3929 1
Cu Cu1 2 0.3333 0.6667 0.7500 1
S S2 4 0.0000 0.0000 0.0641 1
S S3 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
CuS
|
14.2314
|
14.6611
|
14.9498
|
15.2543
|
mp-504
|
1
|
175952359762969.7
|
477658549864675.5
|
924998032786471.6
|
1855535068105476.0
|
data_[Cu6S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.7966]
_cell_length_b [3.7966]
_cell_length_c [16.4407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CuS]
_chemical_formula_sum '[Cu6 S6]'
_cell_volume [205.2262]
_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
[
Cu Cu0 4 0.3333 0.6667 0.3929 1
Cu Cu1 2 0.3333 0.6667 0.7500 1
S S2 4 0.0000 0.0000 0.0641 1
S S3 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
CuS
|
14.2454
|
14.6791
|
14.9661
|
15.2685
|
mp-506
|
0
|
885453150431883.0
|
2446049942269133.0
|
4471733313674985.5
|
7682919790208096.0
|
data_[Mg1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.1890]
_cell_length_b [3.1890]
_cell_length_c [3.1890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [MgPd]
_chemical_formula_sum '[Mg1 Pd1]'
_cell_volume [32.4315]
_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
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Pd Pd1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
MgPd
|
14.9472
|
15.3885
|
15.6505
|
15.8855
|
mp-506
|
1
|
800761422438678.9
|
2341263452299923.0
|
4333896283423741.5
|
7519983419403365.0
|
data_[Mg1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.1890]
_cell_length_b [3.1890]
_cell_length_c [3.1890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [MgPd]
_chemical_formula_sum '[Mg1 Pd1]'
_cell_volume [32.4315]
_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
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
Pd Pd1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
MgPd
|
14.9035
|
15.3695
|
15.6369
|
15.8762
|
mp-507
|
0
|
229813886928804.16
|
680820217156520.5
|
1312344899085771.8
|
2465464515807772.5
|
data_[Si2Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.9043]
_cell_length_b [3.9043]
_cell_length_c [4.9769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SiNi2]
_chemical_formula_sum '[Si2 Ni4]'
_cell_volume [65.7013]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.3333 0.6667 0.7500 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
Ni Ni2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
SiNi2
|
14.3614
|
14.833
|
15.118
|
15.3919
|
mp-507
|
1
|
228590207213426.47
|
673472346722881.9
|
1297955131620248.2
|
2440211824812233.0
|
data_[Si2Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.9043]
_cell_length_b [3.9043]
_cell_length_c [4.9769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SiNi2]
_chemical_formula_sum '[Si2 Ni4]'
_cell_volume [65.7013]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.3333 0.6667 0.7500 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
Ni Ni2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
SiNi2
|
14.3591
|
14.8283
|
15.1133
|
15.3874
|
mp-510
|
0
|
515456538262037.7
|
660849212660981.4
|
396839973713473.2
|
523189601482107.1
|
data_[Ta32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [13.8226]
_cell_length_b [13.8226]
_cell_length_c [6.0236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [TaO2]
_chemical_formula_sum '[Ta32 O64]'
_cell_volume [1150.9085]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 16 0.1146 0.1265 0.1501 1
Ta Ta1 16 0.1248 0.3676 0.8490 1
O O2 16 0.0128 0.3766 0.6096 1
O O3 16 0.0273 0.3736 0.1308 1
O O4 16 0.1248 0.2257 0.8758 1
O O5 16 0.1255 0.2377 0.3687 1
]
|
0.43479709700701
|
Ricci_MP
|
TaO2
|
14.7122
|
14.8201
|
14.5986
|
14.7187
|
mp-510
|
1
|
1379705430956135.8
|
1713287084806935.0
|
1594702206969612.2
|
1340469503246696.8
|
data_[Ta32O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [13.8226]
_cell_length_b [13.8226]
_cell_length_c [6.0236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [TaO2]
_chemical_formula_sum '[Ta32 O64]'
_cell_volume [1150.9085]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 16 0.1146 0.1265 0.1501 1
Ta Ta1 16 0.1248 0.3676 0.8490 1
O O2 16 0.0128 0.3766 0.6096 1
O O3 16 0.0273 0.3736 0.1308 1
O O4 16 0.1248 0.2257 0.8758 1
O O5 16 0.1255 0.2377 0.3687 1
]
|
0.43479709700701
|
Ricci_MP
|
TaO2
|
15.1398
|
15.2338
|
15.2027
|
15.1273
|
mp-511
|
0
|
46064736967301.32
|
83631811588156.72
|
123072064717109.38
|
176051921465068.38
|
data_[Pr4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5370]
_cell_length_b [11.2009]
_cell_length_c [4.0996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [PrGe]
_chemical_formula_sum '[Pr4 Ge4]'
_cell_volume [208.3326]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.3619 0.2500 1
Ge Ge1 4 0.0000 0.0803 0.2500 1
]
|
0.0
|
Ricci_MP
|
PrGe
|
13.6634
|
13.9224
|
14.0902
|
14.2456
|
mp-511
|
1
|
50851381211786.54
|
83379544485681.86
|
121599768505504.05
|
173357711742247.16
|
data_[Pr4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5370]
_cell_length_b [11.2009]
_cell_length_c [4.0996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [PrGe]
_chemical_formula_sum '[Pr4 Ge4]'
_cell_volume [208.3326]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.0000 0.3619 0.2500 1
Ge Ge1 4 0.0000 0.0803 0.2500 1
]
|
0.0
|
Ricci_MP
|
PrGe
|
13.7063
|
13.9211
|
14.0849
|
14.2389
|
mp-513
|
0
|
81049923881465.7
|
405280524183261.75
|
904550894737691.4
|
1969933467786427.2
|
data_[Er4Ge12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0226]
_cell_length_b [20.7574]
_cell_length_c [3.9345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ErGe3]
_chemical_formula_sum '[Er4 Ge12]'
_cell_volume [328.5245]
_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 0.4182 0.2500 1
Ge Ge1 4 0.0000 0.0403 0.2500 1
Ge Ge2 4 0.0000 0.1886 0.7500 1
Ge Ge3 4 0.0000 0.3094 0.7500 1
]
|
0.0
|
Ricci_MP
|
ErGe3
|
13.9088
|
14.6078
|
14.9564
|
15.2945
|
mp-513
|
1
|
118180397079145.16
|
459753466390864.06
|
979994021779875.6
|
2069800490716432.0
|
data_[Er4Ge12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0226]
_cell_length_b [20.7574]
_cell_length_c [3.9345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ErGe3]
_chemical_formula_sum '[Er4 Ge12]'
_cell_volume [328.5245]
_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 0.4182 0.2500 1
Ge Ge1 4 0.0000 0.0403 0.2500 1
Ge Ge2 4 0.0000 0.1886 0.7500 1
Ge Ge3 4 0.0000 0.3094 0.7500 1
]
|
0.0
|
Ricci_MP
|
ErGe3
|
14.0725
|
14.6625
|
14.9912
|
15.3159
|
mp-514
|
0
|
36043222135022.88
|
5870269180520.544
|
631415596320.3514
|
40547830430120.26
|
data_[Hf8Zn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.3558]
_cell_length_b [7.3558]
_cell_length_c [7.3558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HfZn2]
_chemical_formula_sum '[Hf8 Zn16]'
_cell_volume [398.0087]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 8 0.0000 0.0000 0.0000 1
Zn Zn1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
HfZn2
|
13.5568
|
12.7687
|
11.8003
|
13.608
|
mp-514
|
1
|
37351582164238.45
|
6495400028825.526
|
505996055753.9843
|
40180971729682.58
|
data_[Hf8Zn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.3558]
_cell_length_b [7.3558]
_cell_length_c [7.3558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HfZn2]
_chemical_formula_sum '[Hf8 Zn16]'
_cell_volume [398.0087]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 8 0.0000 0.0000 0.0000 1
Zn Zn1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
HfZn2
|
13.5723
|
12.8126
|
11.7041
|
13.604
|
mp-515
|
0
|
97850077861.84682
|
9277361418177.826
|
35662257440055.7
|
36040250779739.58
|
data_[Tm1Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7618]
_cell_length_b [3.7618]
_cell_length_c [3.7618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TmTl]
_chemical_formula_sum '[Tm1 Tl1]'
_cell_volume [53.2347]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 1 0.5000 0.5000 0.5000 1
Tl Tl1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TmTl
|
10.9906
|
12.9674
|
13.5522
|
13.5568
|
mp-515
|
1
|
1953613140421.386
|
7196941836430.206
|
29667309933022.85
|
27284018723543.176
|
data_[Tm1Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7618]
_cell_length_b [3.7618]
_cell_length_c [3.7618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TmTl]
_chemical_formula_sum '[Tm1 Tl1]'
_cell_volume [53.2347]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 1 0.5000 0.5000 0.5000 1
Tl Tl1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TmTl
|
12.2908
|
12.8571
|
13.4723
|
13.4359
|
mp-518
|
0
|
121043359908639.36
|
83661367543950.27
|
83770783931697.12
|
165318776883807.8
|
data_[Ti10Re48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [9.6527]
_cell_length_b [9.6527]
_cell_length_c [9.6527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Ti5Re24]
_chemical_formula_sum '[Ti10 Re48]'
_cell_volume [899.3973]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.1838 0.1838 0.1838 1
Ti Ti1 2 0.0000 0.0000 0.0000 1
Re Re2 24 0.0402 0.3587 0.6413 1
Re Re3 24 0.0908 0.0908 0.7160 1
]
|
0.0
|
Ricci_MP
|
Ti5Re24
|
14.0829
|
13.9225
|
13.9231
|
14.2183
|
mp-518
|
1
|
127235152903359.7
|
83833747631294.2
|
81787992479643.8
|
159351816957758.44
|
data_[Ti10Re48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [9.6527]
_cell_length_b [9.6527]
_cell_length_c [9.6527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Ti5Re24]
_chemical_formula_sum '[Ti10 Re48]'
_cell_volume [899.3973]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.1838 0.1838 0.1838 1
Ti Ti1 2 0.0000 0.0000 0.0000 1
Re Re2 24 0.0402 0.3587 0.6413 1
Re Re3 24 0.0908 0.0908 0.7160 1
]
|
0.0
|
Ricci_MP
|
Ti5Re24
|
14.1046
|
13.9234
|
13.9127
|
14.2024
|
mp-522
|
0
|
310571378864856.2
|
630834276052459.1
|
1113902221392880.0
|
2114656193111191.2
|
data_[Cu1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.8642]
_cell_length_b [2.8642]
_cell_length_c [3.6619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CuAu]
_chemical_formula_sum '[Cu1 Au1]'
_cell_volume [30.0403]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 1 0.5000 0.5000 0.5000 1
Au Au1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
CuAu
|
14.4922
|
14.7999
|
15.0468
|
15.3252
|
mp-522
|
1
|
333623085523859.5
|
618521202916302.9
|
1090257265422595.2
|
2081041884894369.5
|
data_[Cu1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.8642]
_cell_length_b [2.8642]
_cell_length_c [3.6619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CuAu]
_chemical_formula_sum '[Cu1 Au1]'
_cell_volume [30.0403]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 1 0.5000 0.5000 0.5000 1
Au Au1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
CuAu
|
14.5233
|
14.7914
|
15.0375
|
15.3183
|
mp-523
|
0
|
155433211208900.62
|
365057777699328.0
|
468679409352762.7
|
451592904183176.0
|
data_[Cr2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3860]
_cell_length_b [3.3860]
_cell_length_c [5.7456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CrS]
_chemical_formula_sum '[Cr2 S2]'
_cell_volume [57.0476]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
CrS
|
14.1915
|
14.5624
|
14.6709
|
14.6547
|
mp-523
|
1
|
147233551385442.1
|
348659396733695.3
|
451157712778588.5
|
439804264419111.6
|
data_[Cr2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3860]
_cell_length_b [3.3860]
_cell_length_c [5.7456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CrS]
_chemical_formula_sum '[Cr2 S2]'
_cell_volume [57.0476]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
CrS
|
14.168
|
14.5424
|
14.6543
|
14.6433
|
mp-524
|
0
|
784893623319260.9
|
994471009520719.0
|
1008223185277660.4
|
942876012444782.4
|
data_[Ba6As28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9379]
_cell_length_b [13.9500]
_cell_length_c [12.4796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3As14]
_chemical_formula_sum '[Ba6 As28]'
_cell_volume [1006.0926]
_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 0.1969 0.6580 0.8835 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
As As2 4 0.0374 0.6456 0.1432 1
As As3 4 0.2531 0.7205 0.6340 1
As As4 4 0.2872 0.0002 0.6856 1
As As5 4 0.3154 0.5805 0.3725 1
As As6 4 0.3482 0.2194 0.2237 1
As As7 4 0.3521 0.1859 0.0309 1
As As8 4 0.3911 0.0601 0.3216 1
]
|
1.17569505105516
|
Ricci_MP
|
Ba3As14
|
14.8948
|
14.9976
|
15.0036
|
14.9745
|
mp-524
|
1
|
1460363677937810.0
|
1829398407597650.8
|
1904991742702310.0
|
1837928135823532.8
|
data_[Ba6As28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9379]
_cell_length_b [13.9500]
_cell_length_c [12.4796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3As14]
_chemical_formula_sum '[Ba6 As28]'
_cell_volume [1006.0926]
_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 0.1969 0.6580 0.8835 1
Ba Ba1 2 0.0000 0.0000 0.0000 1
As As2 4 0.0374 0.6456 0.1432 1
As As3 4 0.2531 0.7205 0.6340 1
As As4 4 0.2872 0.0002 0.6856 1
As As5 4 0.3154 0.5805 0.3725 1
As As6 4 0.3482 0.2194 0.2237 1
As As7 4 0.3521 0.1859 0.0309 1
As As8 4 0.3911 0.0601 0.3216 1
]
|
1.17569505105516
|
Ricci_MP
|
Ba3As14
|
15.1645
|
15.2623
|
15.2799
|
15.2643
|
mp-525
|
0
|
28489528151537.34
|
101896197425690.16
|
221873819538556.97
|
428305882077160.2
|
data_[Nb6Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.7495]
_cell_length_b [3.5152]
_cell_length_c [15.8433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NbSe3]
_chemical_formula_sum '[Nb6 Se18]'
_cell_volume [567.2301]
_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
[
Nb Nb0 2 0.3057 0.7500 0.4627 1
Nb Nb1 2 0.3361 0.2500 0.2111 1
Nb Nb2 2 0.3521 0.2500 0.8845 1
Se Se3 2 0.1078 0.2500 0.4256 1
Se Se4 2 0.1879 0.7500 0.9213 1
Se Se5 2 0.1937 0.7500 0.0946 1
Se Se6 2 0.2051 0.7500 0.2799 1
Se Se7 2 0.2078 0.7500 0.7673 1
Se Se8 2 0.2571 0.2500 0.5761 1
Se Se9 2 0.4487 0.2500 0.4071 1
Se Se10 2 0.4501 0.2500 0.0689 1
Se Se11 2 0.4663 0.2500 0.7503 1
]
|
0.0
|
Ricci_MP
|
NbSe3
|
13.4547
|
14.0082
|
14.3461
|
14.6318
|
mp-525
|
1
|
27907057193806.547
|
88581705475065.61
|
191303286852946.9
|
376782820607394.9
|
data_[Nb6Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.7495]
_cell_length_b [3.5152]
_cell_length_c [15.8433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6510]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NbSe3]
_chemical_formula_sum '[Nb6 Se18]'
_cell_volume [567.2301]
_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
[
Nb Nb0 2 0.3057 0.7500 0.4627 1
Nb Nb1 2 0.3361 0.2500 0.2111 1
Nb Nb2 2 0.3521 0.2500 0.8845 1
Se Se3 2 0.1078 0.2500 0.4256 1
Se Se4 2 0.1879 0.7500 0.9213 1
Se Se5 2 0.1937 0.7500 0.0946 1
Se Se6 2 0.2051 0.7500 0.2799 1
Se Se7 2 0.2078 0.7500 0.7673 1
Se Se8 2 0.2571 0.2500 0.5761 1
Se Se9 2 0.4487 0.2500 0.4071 1
Se Se10 2 0.4501 0.2500 0.0689 1
Se Se11 2 0.4663 0.2500 0.7503 1
]
|
0.0
|
Ricci_MP
|
NbSe3
|
13.4457
|
13.9473
|
14.2817
|
14.5761
|
mp-527
|
0
|
36795961139875.31
|
82764297773894.73
|
160322369050869.75
|
312990602030106.1
|
data_[Ba1Cd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2797]
_cell_length_b [4.2797]
_cell_length_c [4.2797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BaCd]
_chemical_formula_sum '[Ba1 Cd1]'
_cell_volume [78.3862]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Cd Cd1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
BaCd
|
13.5658
|
13.9178
|
14.205
|
14.4955
|
mp-527
|
1
|
43600926605387.49
|
84942949693239.16
|
164756020205375.78
|
325316716276427.44
|
data_[Ba1Cd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2797]
_cell_length_b [4.2797]
_cell_length_c [4.2797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BaCd]
_chemical_formula_sum '[Ba1 Cd1]'
_cell_volume [78.3862]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Cd Cd1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
BaCd
|
13.6395
|
13.9291
|
14.2168
|
14.5123
|
mp-528
|
0
|
724700342791306.9
|
1560474828488743.8
|
2647734656717117.0
|
4195089961323628.0
|
data_[U6Zn51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.9392]
_cell_length_b [8.9392]
_cell_length_c [13.1900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [U2Zn17]
_chemical_formula_sum '[U6 Zn51]'
_cell_volume [912.7942]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 6 0.0000 0.0000 0.3383 1
Zn Zn1 18 0.0000 0.2983 0.0000 1
Zn Zn2 18 0.0096 0.5048 0.1507 1
Zn Zn3 9 0.0000 0.5000 0.5000 1
Zn Zn4 6 0.0000 0.0000 0.1017 1
]
|
0.0
|
Ricci_MP
|
U2Zn17
|
14.8602
|
15.1933
|
15.4229
|
15.6227
|
mp-528
|
1
|
726434495969288.0
|
1562379647514702.2
|
2649582129192176.0
|
4199591036085885.0
|
data_[U6Zn51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.9392]
_cell_length_b [8.9392]
_cell_length_c [13.1900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [U2Zn17]
_chemical_formula_sum '[U6 Zn51]'
_cell_volume [912.7942]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 6 0.0000 0.0000 0.3383 1
Zn Zn1 18 0.0000 0.2983 0.0000 1
Zn Zn2 18 0.0096 0.5048 0.1507 1
Zn Zn3 9 0.0000 0.5000 0.5000 1
Zn Zn4 6 0.0000 0.0000 0.1017 1
]
|
0.0
|
Ricci_MP
|
U2Zn17
|
14.8612
|
15.1938
|
15.4232
|
15.6232
|
mp-529
|
0
|
44759562489300.0
|
25746328923592.957
|
239079874660.8733
|
65656171407029.41
|
data_[Sm8Mg16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.6247]
_cell_length_b [8.6247]
_cell_length_c [8.6247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SmMg2]
_chemical_formula_sum '[Sm8 Mg16]'
_cell_volume [641.5486]
_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 0.0000 1
Mg Mg1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
SmMg2
|
13.6509
|
13.4107
|
11.3785
|
13.8173
|
mp-529
|
1
|
34900312480975.965
|
20665219227401.6
|
18311727131.312798
|
70172306771548.65
|
data_[Sm8Mg16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.6247]
_cell_length_b [8.6247]
_cell_length_c [8.6247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SmMg2]
_chemical_formula_sum '[Sm8 Mg16]'
_cell_volume [641.5486]
_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 0.0000 1
Mg Mg1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
SmMg2
|
13.5428
|
13.3152
|
10.2627
|
13.8462
|
mp-530
|
0
|
6427313891452.823
|
4560116799893.07
|
461630078604.034
|
4262043198247.7095
|
data_[Nd16Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.5206]
_cell_length_b [9.5206]
_cell_length_c [9.5206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Nd4Sb3]
_chemical_formula_sum '[Nd16 Sb12]'
_cell_volume [862.9646]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 16 0.0706 0.4294 0.5706 1
Sb Sb1 12 0.0000 0.2500 0.8750 1
]
|
0.0
|
Ricci_MP
|
Nd4Sb3
|
12.808
|
12.659
|
11.6643
|
12.6296
|
mp-530
|
1
|
14327796104384.016
|
12669386638529.404
|
4584979975953.549
|
342329019264.31085
|
data_[Nd16Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.5206]
_cell_length_b [9.5206]
_cell_length_c [9.5206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Nd4Sb3]
_chemical_formula_sum '[Nd16 Sb12]'
_cell_volume [862.9646]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 16 0.0706 0.4294 0.5706 1
Sb Sb1 12 0.0000 0.2500 0.8750 1
]
|
0.0
|
Ricci_MP
|
Nd4Sb3
|
13.1562
|
13.1028
|
12.6613
|
11.5344
|
mp-531
|
0
|
255433228835149.28
|
220055339278890.88
|
120967530111123.3
|
14607317857686.336
|
data_[K8Si46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [10.3478]
_cell_length_b [10.3478]
_cell_length_c [10.3478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [K4Si23]
_chemical_formula_sum '[K8 Si46]'
_cell_volume [1108.0203]
_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
[
K K0 6 0.0000 0.2500 0.5000 1
K K1 2 0.0000 0.0000 0.0000 1
Si Si2 24 0.0000 0.3065 0.1186 1
Si Si3 16 0.1848 0.1848 0.1848 1
Si Si4 6 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
K4Si23
|
14.4073
|
14.3425
|
14.0827
|
13.1646
|
mp-531
|
1
|
321388397641457.1
|
300584409051034.9
|
177705572270015.6
|
30534919465957.047
|
data_[K8Si46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [10.3478]
_cell_length_b [10.3478]
_cell_length_c [10.3478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [K4Si23]
_chemical_formula_sum '[K8 Si46]'
_cell_volume [1108.0203]
_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
[
K K0 6 0.0000 0.2500 0.5000 1
K K1 2 0.0000 0.0000 0.0000 1
Si Si2 24 0.0000 0.3065 0.1186 1
Si Si3 16 0.1848 0.1848 0.1848 1
Si Si4 6 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
K4Si23
|
14.507
|
14.478
|
14.2497
|
13.4848
|
mp-535
|
0
|
43058920761285.81
|
130755191000998.8
|
181244663106263.47
|
224470022594932.84
|
data_[Fe4N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.6737]
_cell_length_b [3.6737]
_cell_length_c [3.6737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Fe4N]
_chemical_formula_sum '[Fe4 N1]'
_cell_volume [49.5794]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 3 0.0000 0.5000 0.5000 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
N N2 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Fe4N
|
13.6341
|
14.1165
|
14.2583
|
14.3512
|
mp-535
|
1
|
39827066268703.57
|
127594042908555.88
|
183081806219992.1
|
231001455143134.88
|
data_[Fe4N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.6737]
_cell_length_b [3.6737]
_cell_length_c [3.6737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Fe4N]
_chemical_formula_sum '[Fe4 N1]'
_cell_volume [49.5794]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 3 0.0000 0.5000 0.5000 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
N N2 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
Fe4N
|
13.6002
|
14.1058
|
14.2626
|
14.3636
|
mp-536
|
0
|
12080088665381.12
|
30294749034158.105
|
55069046057184.25
|
95736476854928.4
|
data_[Th2Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2970]
_cell_length_b [4.2970]
_cell_length_c [10.3009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [ThZn4]
_chemical_formula_sum '[Th2 Zn8]'
_cell_volume [190.2017]
_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 2 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.0000 0.0000 0.3821 1
Zn Zn2 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
ThZn4
|
13.0821
|
13.4814
|
13.7409
|
13.9811
|
mp-536
|
1
|
12059472487058.158
|
28719178853342.8
|
51754408583661.26
|
95537193109284.05
|
data_[Th2Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.2970]
_cell_length_b [4.2970]
_cell_length_c [10.3009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [ThZn4]
_chemical_formula_sum '[Th2 Zn8]'
_cell_volume [190.2017]
_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 2 0.0000 0.0000 0.0000 1
Zn Zn1 4 0.0000 0.0000 0.3821 1
Zn Zn2 4 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
ThZn4
|
13.0813
|
13.4582
|
13.7139
|
13.9802
|
mp-537
|
0
|
30692592233745.88
|
208584601130137.4
|
935874374399953.2
|
1699632364820123.2
|
data_[Er8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1231]
_cell_length_b [7.1231]
_cell_length_c [7.1231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ErCo2]
_chemical_formula_sum '[Er8 Co16]'
_cell_volume [361.4191]
_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
[
Er Er0 8 0.0000 0.0000 0.5000 1
Co Co1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
ErCo2
|
13.487
|
14.3193
|
14.9712
|
15.2304
|
mp-537
|
1
|
20011942807869.4
|
240146980064394.62
|
987472795654460.4
|
1749919777727809.2
|
data_[Er8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1231]
_cell_length_b [7.1231]
_cell_length_c [7.1231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ErCo2]
_chemical_formula_sum '[Er8 Co16]'
_cell_volume [361.4191]
_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
[
Er Er0 8 0.0000 0.0000 0.5000 1
Co Co1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
ErCo2
|
13.3013
|
14.3805
|
14.9945
|
15.243
|
mp-538
|
0
|
4817564164299.438
|
44375567820346.125
|
96169153209908.4
|
156861284084467.06
|
data_[Ca4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1077]
_cell_length_b [11.3619]
_cell_length_c [4.7119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaAg]
_chemical_formula_sum '[Ca4 Ag4]'
_cell_volume [219.9065]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.1412 0.2500 1
Ag Ag1 4 0.0000 0.4250 0.2500 1
]
|
0.0
|
Ricci_MP
|
CaAg
|
12.6828
|
13.6471
|
13.983
|
14.1955
|
mp-538
|
1
|
5735890049926.213
|
47201779860360.63
|
101028722716674.8
|
162976607621951.03
|
data_[Ca4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1077]
_cell_length_b [11.3619]
_cell_length_c [4.7119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaAg]
_chemical_formula_sum '[Ca4 Ag4]'
_cell_volume [219.9065]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.1412 0.2500 1
Ag Ag1 4 0.0000 0.4250 0.2500 1
]
|
0.0
|
Ricci_MP
|
CaAg
|
12.7586
|
13.674
|
14.0044
|
14.2121
|
mp-539
|
0
|
912600936223526.6
|
1169345558225542.0
|
1260495362796498.2
|
1293025454770290.8
|
data_[Ga8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.4217]
_cell_length_b [6.5383]
_cell_length_c [7.1214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ga2S3]
_chemical_formula_sum '[Ga8 S12]'
_cell_volume [455.4535]
_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 0.0435 0.4020 0.6296 1
Ga Ga1 4 0.2030 0.0652 0.1192 1
S S2 4 0.0022 0.0906 0.4840 1
S S3 4 0.1721 0.4120 0.0132 1
S S4 4 0.3402 0.0864 0.5030 1
]
|
1.6980991983994402
|
Ricci_MP
|
Ga2S3
|
14.9603
|
15.0679
|
15.1005
|
15.1116
|
mp-539
|
1
|
127906231007381.8
|
347352456815646.7
|
645746096761427.1
|
1226417822297607.2
|
data_[Ga8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.4217]
_cell_length_b [6.5383]
_cell_length_c [7.1214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0846]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ga2S3]
_chemical_formula_sum '[Ga8 S12]'
_cell_volume [455.4535]
_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 0.0435 0.4020 0.6296 1
Ga Ga1 4 0.2030 0.0652 0.1192 1
S S2 4 0.0022 0.0906 0.4840 1
S S3 4 0.1721 0.4120 0.0132 1
S S4 4 0.3402 0.0864 0.5030 1
]
|
1.6980991983994402
|
Ricci_MP
|
Ga2S3
|
14.1069
|
14.5408
|
14.8101
|
15.0886
|
mp-540
|
0
|
3986123536537876.0
|
6352074560225928.0
|
7415712500758835.0
|
7794927670416317.0
|
data_[Sc8Fe16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.9682]
_cell_length_b [6.9682]
_cell_length_c [6.9682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ScFe2]
_chemical_formula_sum '[Sc8 Fe16]'
_cell_volume [338.3428]
_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
[
Sc Sc0 8 0.0000 0.0000 0.0000 1
Fe Fe1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
ScFe2
|
15.6006
|
15.8029
|
15.8702
|
15.8918
|
mp-540
|
1
|
3981402688035594.5
|
6344584047835524.0
|
7403505676291790.0
|
7780689440272947.0
|
data_[Sc8Fe16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.9682]
_cell_length_b [6.9682]
_cell_length_c [6.9682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ScFe2]
_chemical_formula_sum '[Sc8 Fe16]'
_cell_volume [338.3428]
_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
[
Sc Sc0 8 0.0000 0.0000 0.0000 1
Fe Fe1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
ScFe2
|
15.6
|
15.8024
|
15.8694
|
15.891
|
mp-541
|
0
|
154334892039661.53
|
262830411787887.6
|
326997725197756.56
|
284133215813722.8
|
data_[Ta6Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.3030]
_cell_length_b [5.3030]
_cell_length_c [5.3030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Ta3Sb]
_chemical_formula_sum '[Ta6 Sb2]'
_cell_volume [149.1279]
_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
[
Ta Ta0 6 0.0000 0.5000 0.2500 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ta3Sb
|
14.1885
|
14.4197
|
14.5145
|
14.4535
|
mp-541
|
1
|
127323292062854.92
|
207242311232427.3
|
231625929271906.84
|
169471318397237.75
|
data_[Ta6Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.3030]
_cell_length_b [5.3030]
_cell_length_c [5.3030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Ta3Sb]
_chemical_formula_sum '[Ta6 Sb2]'
_cell_volume [149.1279]
_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
[
Ta Ta0 6 0.0000 0.5000 0.2500 1
Sb Sb1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ta3Sb
|
14.1049
|
14.3165
|
14.3648
|
14.2291
|
mp-542
|
0
|
143172741237528.7
|
48955178928771.21
|
30039499261470.67
|
14906136347214.74
|
data_[Sr1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0275]
_cell_length_b [4.0275]
_cell_length_c [4.0275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SrHg]
_chemical_formula_sum '[Sr1 Hg1]'
_cell_volume [65.3308]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.5000 0.5000 0.5000 1
Hg Hg1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SrHg
|
14.1559
|
13.6898
|
13.4777
|
13.1734
|
mp-542
|
1
|
113548344888740.58
|
51130052907273.9
|
37011818749352.89
|
21497069695504.715
|
data_[Sr1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0275]
_cell_length_b [4.0275]
_cell_length_c [4.0275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SrHg]
_chemical_formula_sum '[Sr1 Hg1]'
_cell_volume [65.3308]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.5000 0.5000 0.5000 1
Hg Hg1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SrHg
|
14.0552
|
13.7087
|
13.5683
|
13.3324
|
mp-544
|
0
|
134149311091558.31
|
214069837536774.72
|
285714398628144.44
|
380374720177141.3
|
data_[Ti6Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.0167]
_cell_length_b [5.0167]
_cell_length_c [5.0167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Ti3Ir]
_chemical_formula_sum '[Ti6 Ir2]'
_cell_volume [126.2571]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 6 0.0000 0.5000 0.2500 1
Ir Ir1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ti3Ir
|
14.1276
|
14.3306
|
14.4559
|
14.5802
|
mp-544
|
1
|
137836057119836.06
|
221003083469406.38
|
295155858707922.2
|
391395926016640.3
|
data_[Ti6Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.0167]
_cell_length_b [5.0167]
_cell_length_c [5.0167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Ti3Ir]
_chemical_formula_sum '[Ti6 Ir2]'
_cell_volume [126.2571]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 6 0.0000 0.5000 0.2500 1
Ir Ir1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ti3Ir
|
14.1394
|
14.3444
|
14.4701
|
14.5926
|
mp-545
|
0
|
457762917021237.0
|
1197008095039872.2
|
1963265211708430.5
|
2805178870704356.5
|
data_[Ti2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3241]
_cell_length_b [3.3241]
_cell_length_c [6.4034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TiS]
_chemical_formula_sum '[Ti2 S2]'
_cell_volume [61.2755]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.3333 0.6667 0.2500 1
S S1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TiS
|
14.6606
|
15.0781
|
15.293
|
15.448
|
mp-545
|
1
|
488550871195316.7
|
1246628213708999.5
|
2011790758113820.0
|
2829030965097075.0
|
data_[Ti2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3241]
_cell_length_b [3.3241]
_cell_length_c [6.4034]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TiS]
_chemical_formula_sum '[Ti2 S2]'
_cell_volume [61.2755]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.3333 0.6667 0.2500 1
S S1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TiS
|
14.6889
|
15.0957
|
15.3036
|
15.4516
|
mp-546
|
0
|
428480883532264.0
|
812515654488579.4
|
852996326248725.9
|
468549181136911.2
|
data_[Ho8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5444]
_cell_length_b [7.5444]
_cell_length_c [7.5444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HoRh2]
_chemical_formula_sum '[Ho8 Rh16]'
_cell_volume [429.4119]
_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
[
Ho Ho0 8 0.0000 0.0000 0.0000 1
Rh Rh1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
HoRh2
|
14.6319
|
14.9098
|
14.9309
|
14.6708
|
mp-546
|
1
|
453339597550061.06
|
816757121627270.1
|
824025395281285.5
|
432573279436256.8
|
data_[Ho8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5444]
_cell_length_b [7.5444]
_cell_length_c [7.5444]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HoRh2]
_chemical_formula_sum '[Ho8 Rh16]'
_cell_volume [429.4119]
_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
[
Ho Ho0 8 0.0000 0.0000 0.0000 1
Rh Rh1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
HoRh2
|
14.6564
|
14.9121
|
14.9159
|
14.6361
|
mp-548
|
0
|
802526305478560.6
|
1680309247666995.2
|
2186995126154416.0
|
2314320979309278.5
|
data_[Nb8Cr16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.9571]
_cell_length_b [6.9571]
_cell_length_c [6.9571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NbCr2]
_chemical_formula_sum '[Nb8 Cr16]'
_cell_volume [336.7326]
_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
[
Nb Nb0 8 0.0000 0.0000 0.5000 1
Cr Cr1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
NbCr2
|
14.9045
|
15.2254
|
15.3398
|
15.3644
|
mp-548
|
1
|
808968058251037.6
|
1684000593375080.8
|
2186158523606895.2
|
2315282498423720.0
|
data_[Nb8Cr16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.9571]
_cell_length_b [6.9571]
_cell_length_c [6.9571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NbCr2]
_chemical_formula_sum '[Nb8 Cr16]'
_cell_volume [336.7326]
_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
[
Nb Nb0 8 0.0000 0.0000 0.5000 1
Cr Cr1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
NbCr2
|
14.9079
|
15.2263
|
15.3397
|
15.3646
|
mp-549
|
0
|
12770423584123.9
|
33369599492391.816
|
64107434276574.4
|
117810631455913.58
|
data_[Sc4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8924]
_cell_length_b [5.8924]
_cell_length_c [5.8924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ScSb]
_chemical_formula_sum '[Sc4 Sb4]'
_cell_volume [204.5905]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0000 0.0000 1
Sb Sb1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ScSb
|
13.1062
|
13.5234
|
13.8069
|
14.0712
|
mp-549
|
1
|
18320182315432.51
|
46975522561635.15
|
89931761633515.98
|
167780071847775.06
|
data_[Sc4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8924]
_cell_length_b [5.8924]
_cell_length_c [5.8924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ScSb]
_chemical_formula_sum '[Sc4 Sb4]'
_cell_volume [204.5905]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 4 0.0000 0.0000 0.0000 1
Sb Sb1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ScSb
|
13.2629
|
13.6719
|
13.9539
|
14.2247
|
mp-550
|
0
|
753544723226465.5
|
1082860419718894.0
|
1028682412238590.4
|
730286992763746.1
|
data_[Al24Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.5839]
_cell_length_b [7.5839]
_cell_length_c [7.5839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Al12Mo]
_chemical_formula_sum '[Al24 Mo2]'
_cell_volume [436.1900]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 24 0.0000 0.3083 0.1862 1
Mo Mo1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Al12Mo
|
14.8771
|
15.0346
|
15.0123
|
14.8635
|
mp-550
|
1
|
754441334577893.4
|
1068794397131098.0
|
1021509397202808.0
|
728543592193774.9
|
data_[Al24Mo2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [7.5839]
_cell_length_b [7.5839]
_cell_length_c [7.5839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Al12Mo]
_chemical_formula_sum '[Al24 Mo2]'
_cell_volume [436.1900]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 24 0.0000 0.3083 0.1862 1
Mo Mo1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Al12Mo
|
14.8776
|
15.0289
|
15.0092
|
14.8625
|
mp-551
|
0
|
278587038016474.6
|
612757381081058.6
|
879846022862670.5
|
1043413811390684.0
|
data_[Ba8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.5402]
_cell_length_b [8.5402]
_cell_length_c [8.5402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [BaAl2]
_chemical_formula_sum '[Ba8 Al16]'
_cell_volume [622.8805]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.0000 0.0000 1
Al Al1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
BaAl2
|
14.445
|
14.7873
|
14.9444
|
15.0185
|
mp-551
|
1
|
294329443365984.06
|
636432059633167.0
|
925112360068965.6
|
1111684389122501.6
|
data_[Ba8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.5402]
_cell_length_b [8.5402]
_cell_length_c [8.5402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [BaAl2]
_chemical_formula_sum '[Ba8 Al16]'
_cell_volume [622.8805]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.0000 0.0000 1
Al Al1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
BaAl2
|
14.4688
|
14.8038
|
14.9662
|
15.046
|
mp-552
|
0
|
2883968635491146.0
|
2006541907796607.2
|
1239228079781236.8
|
771238356155043.0
|
data_[Th12Sb16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.4522]
_cell_length_b [9.4522]
_cell_length_c [9.4522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Th3Sb4]
_chemical_formula_sum '[Th12 Sb16]'
_cell_volume [844.4955]
_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 12 0.0000 0.2500 0.3750 1
Sb Sb1 16 0.0799 0.0799 0.0799 1
]
|
0.04469469799005
|
Ricci_MP
|
Th3Sb4
|
15.46
|
15.3024
|
15.0932
|
14.8872
|
mp-552
|
1
|
318015695666847.6
|
445254157681296.7
|
177473669993335.75
|
1030317550710.246
|
data_[Th12Sb16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.4522]
_cell_length_b [9.4522]
_cell_length_c [9.4522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Th3Sb4]
_chemical_formula_sum '[Th12 Sb16]'
_cell_volume [844.4955]
_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 12 0.0000 0.2500 0.3750 1
Sb Sb1 16 0.0799 0.0799 0.0799 1
]
|
0.04469469799005
|
Ricci_MP
|
Th3Sb4
|
14.5024
|
14.6486
|
14.2491
|
12.013
|
mp-556
|
0
|
126000156975822.42
|
337537391649305.44
|
651694648107649.1
|
1211805357028852.2
|
data_[Zr4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3057]
_cell_length_b [9.9684]
_cell_length_c [4.0856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrNi]
_chemical_formula_sum '[Zr4 Ni4]'
_cell_volume [134.6295]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.3606 0.2500 1
Ni Ni1 4 0.0000 0.0827 0.2500 1
]
|
0.0
|
Ricci_MP
|
ZrNi
|
14.1004
|
14.5283
|
14.814
|
15.0834
|
mp-556
|
1
|
130316244605185.6
|
341407961040048.2
|
650738027600181.9
|
1200760635183541.2
|
data_[Zr4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3057]
_cell_length_b [9.9684]
_cell_length_c [4.0856]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ZrNi]
_chemical_formula_sum '[Zr4 Ni4]'
_cell_volume [134.6295]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.3606 0.2500 1
Ni Ni1 4 0.0000 0.0827 0.2500 1
]
|
0.0
|
Ricci_MP
|
ZrNi
|
14.115
|
14.5333
|
14.8134
|
15.0795
|
mp-557
|
0
|
1093013792433125.0
|
1304432940631156.8
|
1444208507631054.2
|
1554309779565466.0
|
data_[Te4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [4.9674]
_cell_length_b [4.9674]
_cell_length_c [7.6228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [TeO2]
_chemical_formula_sum '[Te4 O8]'
_cell_volume [188.0943]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.0313 0.0313 0.0000 1
O O1 8 0.1454 0.2545 0.1906 1
]
|
2.81349382282084
|
Ricci_MP
|
TeO2
|
15.0386
|
15.1154
|
15.1596
|
15.1915
|
mp-557
|
1
|
1488391454600326.0
|
2283864343235665.0
|
2795533009138914.5
|
3240699815756789.0
|
data_[Te4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [4.9674]
_cell_length_b [4.9674]
_cell_length_c [7.6228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [TeO2]
_chemical_formula_sum '[Te4 O8]'
_cell_volume [188.0943]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.0313 0.0313 0.0000 1
O O1 8 0.1454 0.2545 0.1906 1
]
|
2.81349382282084
|
Ricci_MP
|
TeO2
|
15.1727
|
15.3587
|
15.4465
|
15.5106
|
mp-558
|
0
|
1804281248291.41
|
21812412695508.613
|
167754878339164.25
|
723068271321650.9
|
data_[Y8Mn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.2414]
_cell_length_b [7.2414]
_cell_length_c [7.2414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YMn2]
_chemical_formula_sum '[Y8 Mn16]'
_cell_volume [379.7167]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.0000 0.0000 0.5000 1
Mn Mn1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
YMn2
|
12.2563
|
13.3387
|
14.2247
|
14.8592
|
mp-558
|
1
|
3085432343244.3413
|
18622771015868.504
|
162798722917624.66
|
722610642268042.4
|
data_[Y8Mn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.2414]
_cell_length_b [7.2414]
_cell_length_c [7.2414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YMn2]
_chemical_formula_sum '[Y8 Mn16]'
_cell_volume [379.7167]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 8 0.0000 0.0000 0.5000 1
Mn Mn1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
YMn2
|
12.4893
|
13.27
|
14.2117
|
14.8589
|
mp-561
|
0
|
597659651970089.0
|
859252695717304.5
|
1112677901157817.0
|
1551041987486794.0
|
data_[Nb6Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.1738]
_cell_length_b [10.1738]
_cell_length_c [3.4832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Nb3Se4]
_chemical_formula_sum '[Nb6 Se8]'
_cell_volume [312.2347]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 6 0.1077 0.6203 0.7500 1
Se Se1 6 0.0615 0.3422 0.7500 1
Se Se2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Nb3Se4
|
14.7765
|
14.9341
|
15.0464
|
15.1906
|
mp-561
|
1
|
563867414526448.6
|
827728908426081.6
|
1085124662945612.0
|
1517079215678307.8
|
data_[Nb6Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.1738]
_cell_length_b [10.1738]
_cell_length_c [3.4832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Nb3Se4]
_chemical_formula_sum '[Nb6 Se8]'
_cell_volume [312.2347]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 6 0.1077 0.6203 0.7500 1
Se Se1 6 0.0615 0.3422 0.7500 1
Se Se2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Nb3Se4
|
14.7512
|
14.9179
|
15.0355
|
15.181
|
mp-562
|
0
|
1184191917951378.0
|
1914511670410298.5
|
2042003891238143.2
|
1465182004986374.8
|
data_[Sb8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.5489]
_cell_length_b [6.5489]
_cell_length_c [6.5489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Sb2Pt]
_chemical_formula_sum '[Sb8 Pt4]'
_cell_volume [280.8635]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 8 0.1253 0.6253 0.8747 1
Pt Pt1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sb2Pt
|
15.0734
|
15.2821
|
15.3101
|
15.1659
|
mp-562
|
1
|
281291378457430.4
|
561450963018434.7
|
668616859290129.9
|
486172404819662.8
|
data_[Sb8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.5489]
_cell_length_b [6.5489]
_cell_length_c [6.5489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Sb2Pt]
_chemical_formula_sum '[Sb8 Pt4]'
_cell_volume [280.8635]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 8 0.1253 0.6253 0.8747 1
Pt Pt1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sb2Pt
|
14.4492
|
14.7493
|
14.8252
|
14.6868
|
mp-563
|
0
|
3642242983300446.5
|
4751721365427062.0
|
5093345229313009.0
|
4942749887176720.0
|
data_[C24N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.7825]
_cell_length_b [6.7825]
_cell_length_c [6.7825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [C3N4]
_chemical_formula_sum '[C24 N32]'
_cell_volume [312.0101]
_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
[
C C0 16 0.1250 0.1250 0.1250 1
C C1 8 0.0000 0.0000 0.5000 1
N N2 32 0.1191 0.1191 0.8809 1
]
|
0.87880524745063
|
Ricci_MP
|
C3N4
|
15.5614
|
15.6769
|
15.707
|
15.694
|
mp-563
|
1
|
1335998324216591.8
|
2230550206057920.0
|
2991052876450323.0
|
3906046466127777.5
|
data_[C24N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.7825]
_cell_length_b [6.7825]
_cell_length_c [6.7825]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [C3N4]
_chemical_formula_sum '[C24 N32]'
_cell_volume [312.0101]
_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
[
C C0 16 0.1250 0.1250 0.1250 1
C C1 8 0.0000 0.0000 0.5000 1
N N2 32 0.1191 0.1191 0.8809 1
]
|
0.87880524745063
|
Ricci_MP
|
C3N4
|
15.1258
|
15.3484
|
15.4758
|
15.5917
|
mp-564
|
0
|
4332135759320422.5
|
6461889699419629.0
|
7353820911728499.0
|
7211516486682141.0
|
data_[Te2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2119]
_cell_length_b [4.2119]
_cell_length_c [5.7502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TePd]
_chemical_formula_sum '[Te2 Pd2]'
_cell_volume [88.3426]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.3333 0.6667 0.2500 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TePd
|
15.6367
|
15.8104
|
15.8665
|
15.858
|
mp-564
|
1
|
4577836415672773.0
|
6804436810745669.0
|
7735609469171856.0
|
7555226821804437.0
|
data_[Te2Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2119]
_cell_length_b [4.2119]
_cell_length_c [5.7502]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TePd]
_chemical_formula_sum '[Te2 Pd2]'
_cell_volume [88.3426]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.3333 0.6667 0.2500 1
Pd Pd1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TePd
|
15.6607
|
15.8328
|
15.8885
|
15.8782
|
mp-565
|
0
|
79304077796275.94
|
110209050534021.14
|
95005953197091.5
|
47009596388428.18
|
data_[Sn8Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.4976]
_cell_length_b [6.4976]
_cell_length_c [5.7905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Sn2Rh]
_chemical_formula_sum '[Sn8 Rh4]'
_cell_volume [244.4641]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 8 0.1620 0.3380 0.5000 1
Rh Rh1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Sn2Rh
|
13.8993
|
14.0422
|
13.9778
|
13.6722
|
mp-565
|
1
|
95461806449038.64
|
131668375906714.02
|
113204649935666.31
|
57084379460473.68
|
data_[Sn8Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.4976]
_cell_length_b [6.4976]
_cell_length_c [5.7905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Sn2Rh]
_chemical_formula_sum '[Sn8 Rh4]'
_cell_volume [244.4641]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 8 0.1620 0.3380 0.5000 1
Rh Rh1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Sn2Rh
|
13.9798
|
14.1195
|
14.0539
|
13.7565
|
mp-566
|
0
|
47109370890667.71
|
48503759764204.97
|
32969155945594.24
|
63181166699474.4
|
data_[Ce2P10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.6079]
_cell_length_b [9.5769]
_cell_length_c [5.5748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9377]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CeP5]
_chemical_formula_sum '[Ce2 P10]'
_cell_volume [232.6975]
_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
[
Ce Ce0 2 0.4029 0.7500 0.0946 1
P P1 4 0.1330 0.0945 0.4805 1
P P2 4 0.2092 0.0571 0.1118 1
P P3 2 0.2359 0.7500 0.5535 1
]
|
0.0
|
Ricci_MP
|
CeP5
|
13.6731
|
13.6858
|
13.5181
|
13.8006
|
mp-566
|
1
|
50931623206472.68
|
53023323906210.5
|
35328843896966.75
|
59747404401223.31
|
data_[Ce2P10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.6079]
_cell_length_b [9.5769]
_cell_length_c [5.5748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9377]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CeP5]
_chemical_formula_sum '[Ce2 P10]'
_cell_volume [232.6975]
_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
[
Ce Ce0 2 0.4029 0.7500 0.0946 1
P P1 4 0.1330 0.0945 0.4805 1
P P2 4 0.2092 0.0571 0.1118 1
P P3 2 0.2359 0.7500 0.5535 1
]
|
0.0
|
Ricci_MP
|
CeP5
|
13.707
|
13.7245
|
13.5481
|
13.7763
|
mp-568
|
0
|
236936011617058.75
|
278397183593635.03
|
109546160760319.7
|
65123943501178.15
|
data_[Ti4Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.7311]
_cell_length_b [6.7311]
_cell_length_c [5.7911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [TiSb2]
_chemical_formula_sum '[Ti4 Sb8]'
_cell_volume [262.3818]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.2500 1
Sb Sb1 8 0.1527 0.3473 0.0000 1
]
|
0.0
|
Ricci_MP
|
TiSb2
|
14.3746
|
14.4447
|
14.0396
|
13.8137
|
mp-568
|
1
|
382349708916179.75
|
634737486709318.8
|
426204637265457.2
|
84663808691238.67
|
data_[Ti4Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.7311]
_cell_length_b [6.7311]
_cell_length_c [5.7911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [TiSb2]
_chemical_formula_sum '[Ti4 Sb8]'
_cell_volume [262.3818]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.0000 0.0000 0.2500 1
Sb Sb1 8 0.1527 0.3473 0.0000 1
]
|
0.0
|
Ricci_MP
|
TiSb2
|
14.5825
|
14.8026
|
14.6296
|
13.9277
|
mp-569
|
0
|
73814983478961.6
|
208967709383216.62
|
408175301096360.8
|
771128695787804.4
|
data_[Nd1Co5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.0174]
_cell_length_b [5.0174]
_cell_length_c [3.9417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [NdCo5]
_chemical_formula_sum '[Nd1 Co5]'
_cell_volume [85.9344]
_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
[
Nd Nd0 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
|
NdCo5
|
13.8681
|
14.3201
|
14.6108
|
14.8871
|
mp-569
|
1
|
70914706648660.55
|
203462280093906.62
|
399931403853514.3
|
760758500306235.0
|
data_[Nd1Co5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.0174]
_cell_length_b [5.0174]
_cell_length_c [3.9417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [NdCo5]
_chemical_formula_sum '[Nd1 Co5]'
_cell_volume [85.9344]
_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
[
Nd Nd0 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
|
NdCo5
|
13.8507
|
14.3085
|
14.602
|
14.8812
|
mp-571
|
0
|
158975205452038.75
|
415070106808005.8
|
760136060683933.6
|
1407727809250503.8
|
data_[Ti1Ni1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [2.9932]
_cell_length_b [2.9932]
_cell_length_c [2.9932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TiNi]
_chemical_formula_sum '[Ti1 Ni1]'
_cell_volume [26.8178]
_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
Ni Ni1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TiNi
|
14.2013
|
14.6181
|
14.8809
|
15.1485
|
mp-571
|
1
|
158964964727816.5
|
415685841306844.0
|
765488738570332.4
|
1424680332313057.5
|
data_[Ti1Ni1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [2.9932]
_cell_length_b [2.9932]
_cell_length_c [2.9932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TiNi]
_chemical_formula_sum '[Ti1 Ni1]'
_cell_volume [26.8178]
_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
Ni Ni1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TiNi
|
14.2013
|
14.6188
|
14.8839
|
15.1537
|
mp-574
|
0
|
6371928929120.267
|
51379956672435.664
|
125657435804835.58
|
197770390442135.56
|
data_[Ta8Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.1297]
_cell_length_b [6.1297]
_cell_length_c [4.9824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ta2Co]
_chemical_formula_sum '[Ta8 Co4]'
_cell_volume [187.2035]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.1609 0.3391 0.5000 1
Co Co1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ta2Co
|
12.8043
|
13.7108
|
14.0992
|
14.2962
|
mp-574
|
1
|
2871288930963.742
|
40426019376482.66
|
113938262936550.84
|
191357110301576.5
|
data_[Ta8Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.1297]
_cell_length_b [6.1297]
_cell_length_c [4.9824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ta2Co]
_chemical_formula_sum '[Ta8 Co4]'
_cell_volume [187.2035]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 8 0.1609 0.3391 0.5000 1
Co Co1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ta2Co
|
12.4581
|
13.6067
|
14.0567
|
14.2818
|
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