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-143
|
0
|
7283302801834.78
|
68810217645165.04
|
184333676301630.16
|
371955938369843.1
|
data_[Tm2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5626]
_cell_length_b [3.5626]
_cell_length_c [5.5132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Tm]
_chemical_formula_sum '[Tm2]'
_cell_volume [60.6005]
_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
[
Tm Tm0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Tm
|
12.8623
|
13.8377
|
14.2656
|
14.5705
|
mp-143
|
1
|
12682544222142.951
|
90200632269012.98
|
220217463434485.38
|
414587490249499.1
|
data_[Tm2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.5626]
_cell_length_b [3.5626]
_cell_length_c [5.5132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Tm]
_chemical_formula_sum '[Tm2]'
_cell_volume [60.6005]
_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
[
Tm Tm0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Tm
|
13.1032
|
13.9552
|
14.3429
|
14.6176
|
mp-144
|
0
|
37116188311313.06
|
150304504673440.9
|
286462001523539.6
|
464169860154461.5
|
data_[Ho2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6088]
_cell_length_b [3.6088]
_cell_length_c [5.5775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ho]
_chemical_formula_sum '[Ho2]'
_cell_volume [62.9052]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ho
|
13.5696
|
14.177
|
14.4571
|
14.6667
|
mp-144
|
1
|
51549936641755.5
|
183695430722036.97
|
330608569739285.8
|
510410157241586.7
|
data_[Ho2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6088]
_cell_length_b [3.6088]
_cell_length_c [5.5775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ho]
_chemical_formula_sum '[Ho2]'
_cell_volume [62.9052]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ho
|
13.7122
|
14.2641
|
14.5193
|
14.7079
|
mp-146
|
0
|
141189379441106.66
|
294424745244649.6
|
381201590274563.3
|
436584521358937.75
|
data_[V2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [2.9925]
_cell_length_b [2.9925]
_cell_length_c [2.9925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [V]
_chemical_formula_sum '[V2]'
_cell_volume [26.7992]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
V
|
14.1498
|
14.469
|
14.5812
|
14.6401
|
mp-146
|
1
|
144936207940447.44
|
302461890897008.4
|
394825989100026.3
|
455957682114920.06
|
data_[V2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [2.9925]
_cell_length_b [2.9925]
_cell_length_c [2.9925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [V]
_chemical_formula_sum '[V2]'
_cell_volume [26.7992]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
V
|
14.1612
|
14.4807
|
14.5964
|
14.6589
|
mp-148
|
0
|
68505999196504.72
|
193807933463268.0
|
287550410286300.5
|
404478895039676.25
|
data_[Ge16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.2610]
_cell_length_b [5.7715]
_cell_length_c [10.2313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ge]
_chemical_formula_sum '[Ge16]'
_cell_volume [310.6613]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 8 0.0000 0.0000 0.2181 1
Ge Ge1 8 0.0000 0.2265 0.5000 1
]
|
0.0
|
Ricci_MP
|
Ge
|
13.8357
|
14.2874
|
14.4587
|
14.6069
|
mp-148
|
1
|
100508291063582.48
|
228779808193027.5
|
336159194693803.3
|
478099845129248.0
|
data_[Ge16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [5.2610]
_cell_length_b [5.7715]
_cell_length_c [10.2313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ge]
_chemical_formula_sum '[Ge16]'
_cell_volume [310.6613]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 8 0.0000 0.0000 0.2181 1
Ge Ge1 8 0.0000 0.2265 0.5000 1
]
|
0.0
|
Ricci_MP
|
Ge
|
14.0022
|
14.3594
|
14.5265
|
14.6795
|
mp-149
|
0
|
2207529921032618.0
|
3688217844973725.5
|
4933522091796167.0
|
6367637780595795.0
|
data_[Si8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [5.4687]
_cell_length_b [5.4687]
_cell_length_c [5.4687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Si]
_chemical_formula_sum '[Si8]'
_cell_volume [163.5532]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0000 0.0000 0.5000 1
]
|
0.6244060197434901
|
Ricci_MP
|
Si
|
15.3439
|
15.5668
|
15.6932
|
15.804
|
mp-149
|
1
|
1771435999235239.8
|
3603640590350788.0
|
5322705204631174.0
|
7392453784071339.0
|
data_[Si8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [5.4687]
_cell_length_b [5.4687]
_cell_length_c [5.4687]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Si]
_chemical_formula_sum '[Si8]'
_cell_volume [163.5532]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 8 0.0000 0.0000 0.5000 1
]
|
0.6244060197434901
|
Ricci_MP
|
Si
|
15.2483
|
15.5567
|
15.7261
|
15.8688
|
mp-150
|
0
|
655723737907499.4
|
1625681122843384.8
|
2298083162487263.0
|
2424368105517284.0
|
data_[Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.6457]
_cell_length_b [3.6457]
_cell_length_c [3.6457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Fe]
_chemical_formula_sum '[Fe4]'
_cell_volume [48.4555]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Fe
|
14.8167
|
15.211
|
15.3614
|
15.3846
|
mp-150
|
1
|
614214985692250.8
|
1602867215747815.8
|
2296260958274608.5
|
2447577588616122.0
|
data_[Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [3.6457]
_cell_length_b [3.6457]
_cell_length_c [3.6457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Fe]
_chemical_formula_sum '[Fe4]'
_cell_volume [48.4555]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Fe
|
14.7883
|
15.2049
|
15.361
|
15.3887
|
mp-153
|
0
|
177544983797128.1
|
222523815041957.3
|
341979566522457.75
|
600679645508138.4
|
data_[Mg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.2030]
_cell_length_b [3.2030]
_cell_length_c [5.1267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Mg]
_chemical_formula_sum '[Mg2]'
_cell_volume [45.5501]
_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
[
Mg Mg0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Mg
|
14.2493
|
14.3474
|
14.534
|
14.7786
|
mp-153
|
1
|
147119659237441.97
|
214525852954983.72
|
350532964259800.56
|
636620899409311.6
|
data_[Mg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.2030]
_cell_length_b [3.2030]
_cell_length_c [5.1267]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Mg]
_chemical_formula_sum '[Mg2]'
_cell_volume [45.5501]
_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
[
Mg Mg0 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Mg
|
14.1677
|
14.3315
|
14.5447
|
14.8039
|
mp-154
|
0
|
455126079743372.8
|
431108237641901.25
|
399891728308319.7
|
359494007413377.8
|
data_[N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [5.8725]
_cell_length_b [5.8725]
_cell_length_c [5.8725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [N2]
_chemical_formula_sum '[N8]'
_cell_volume [202.5166]
_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
[
N N0 4 0.0455 0.4545 0.5455 1
N N1 4 0.0640 0.0640 0.0640 1
]
|
7.3427062150904705
|
Ricci_MP
|
N2
|
14.6581
|
14.6346
|
14.6019
|
14.5557
|
mp-154
|
1
|
980685320739564.0
|
1298887029053367.8
|
1401057064798051.2
|
1344373537165287.0
|
data_[N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [5.8725]
_cell_length_b [5.8725]
_cell_length_c [5.8725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [N2]
_chemical_formula_sum '[N8]'
_cell_volume [202.5166]
_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
[
N N0 4 0.0455 0.4545 0.5455 1
N N1 4 0.0640 0.0640 0.0640 1
]
|
7.3427062150904705
|
Ricci_MP
|
N2
|
14.9915
|
15.1136
|
15.1465
|
15.1285
|
mp-157
|
0
|
198755117359633.7
|
617094231455228.0
|
1061496106350574.0
|
1450099842575936.2
|
data_[P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [3.3061]
_cell_length_b [11.2211]
_cell_length_c [4.5524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [P]
_chemical_formula_sum '[P8]'
_cell_volume [168.8865]
_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
[
P P0 8 0.0000 0.0945 0.5865 1
]
|
0.15680559949325
|
Ricci_MP
|
P
|
14.2983
|
14.7904
|
15.0259
|
15.1614
|
mp-157
|
1
|
384013195934234.56
|
1305139721808896.8
|
2578047069067890.5
|
3828466827909457.5
|
data_[P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [3.3061]
_cell_length_b [11.2211]
_cell_length_c [4.5524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [P]
_chemical_formula_sum '[P8]'
_cell_volume [168.8865]
_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
[
P P0 8 0.0000 0.0945 0.5865 1
]
|
0.15680559949325
|
Ricci_MP
|
P
|
14.5843
|
15.1157
|
15.4113
|
15.583
|
mp-158
|
0
|
375036819748208.3
|
1308892370775791.8
|
2173290812577182.8
|
2661715104347136.0
|
data_[As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [3.7065]
_cell_length_b [11.4412]
_cell_length_c [4.6864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [As]
_chemical_formula_sum '[As8]'
_cell_volume [198.7376]
_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
[
As As0 8 0.0000 0.1059 0.9314 1
]
|
0.0
|
Ricci_MP
|
As
|
14.5741
|
15.1169
|
15.3371
|
15.4252
|
mp-158
|
1
|
303526222690737.6
|
1099212624060891.4
|
2104663347219532.8
|
2687845360016932.5
|
data_[As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [3.7065]
_cell_length_b [11.4412]
_cell_length_c [4.6864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [As]
_chemical_formula_sum '[As8]'
_cell_volume [198.7376]
_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
[
As As0 8 0.0000 0.1059 0.9314 1
]
|
0.0
|
Ricci_MP
|
As
|
14.4822
|
15.0411
|
15.3232
|
15.4294
|
mp-160
|
0
|
366941208543290.4
|
979171695065911.2
|
1734475904776141.2
|
3115379016941814.0
|
data_[B36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9000]
_cell_length_b [4.9000]
_cell_length_c [12.5510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [B]
_chemical_formula_sum '[B36]'
_cell_volume [260.9736]
_cell_formula_units_Z [36]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 18 0.0604 0.5302 0.3091 1
B B1 18 0.0958 0.5479 0.5582 1
]
|
1.43360454728024
|
Ricci_MP
|
B
|
14.5646
|
14.9909
|
15.2392
|
15.4935
|
mp-160
|
1
|
2367244457588563.5
|
3428386642260211.5
|
4087406443426120.0
|
4540827001160294.0
|
data_[B36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9000]
_cell_length_b [4.9000]
_cell_length_c [12.5510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [B]
_chemical_formula_sum '[B36]'
_cell_volume [260.9736]
_cell_formula_units_Z [36]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 18 0.0604 0.5302 0.3091 1
B B1 18 0.0958 0.5479 0.5582 1
]
|
1.43360454728024
|
Ricci_MP
|
B
|
15.3742
|
15.5351
|
15.6114
|
15.6571
|
mp-162
|
0
|
214074822189385.25
|
88025613754345.8
|
22606643747377.2
|
2453148991419.322
|
data_[Yb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.4493]
_cell_length_b [5.4493]
_cell_length_c [5.4493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Yb]
_chemical_formula_sum '[Yb4]'
_cell_volume [161.8118]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Yb
|
14.3306
|
13.9446
|
13.3542
|
12.3897
|
mp-162
|
1
|
1338617120905238.8
|
634260002437461.9
|
278049423295901.3
|
45719178329613.02
|
data_[Yb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.4493]
_cell_length_b [5.4493]
_cell_length_c [5.4493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Yb]
_chemical_formula_sum '[Yb4]'
_cell_volume [161.8118]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Yb
|
15.1267
|
14.8023
|
14.4441
|
13.6601
|
mp-165
|
0
|
493587557525640.0
|
1128953695366488.0
|
1795834741916100.8
|
2543128712377245.0
|
data_[Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8505]
_cell_length_b [3.8505]
_cell_length_c [6.3657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Si]
_chemical_formula_sum '[Si4]'
_cell_volume [81.7346]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.3333 0.6667 0.0630 1
]
|
0.45870229772802
|
Ricci_MP
|
Si
|
14.6934
|
15.0527
|
15.2543
|
15.4054
|
mp-165
|
1
|
1807939240122776.0
|
4081919210447865.5
|
6247231010441351.0
|
8513507319685523.0
|
data_[Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.8505]
_cell_length_b [3.8505]
_cell_length_c [6.3657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Si]
_chemical_formula_sum '[Si4]'
_cell_volume [81.7346]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.3333 0.6667 0.0630 1
]
|
0.45870229772802
|
Ricci_MP
|
Si
|
15.2572
|
15.6109
|
15.7957
|
15.9301
|
mp-166
|
0
|
142867065439819.97
|
147302594032287.47
|
189419495317500.75
|
121891904464629.31
|
data_[Ca2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.4900]
_cell_length_b [4.4900]
_cell_length_c [4.1950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ca]
_chemical_formula_sum '[Ca2]'
_cell_volume [84.5732]
_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
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ca
|
14.1549
|
14.1682
|
14.2774
|
14.086
|
mp-166
|
1
|
105315413114541.48
|
160841161526338.47
|
226896845207592.4
|
146605380751183.28
|
data_[Ca2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.4900]
_cell_length_b [4.4900]
_cell_length_c [4.1950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ca]
_chemical_formula_sum '[Ca2]'
_cell_volume [84.5732]
_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
[
Ca Ca0 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ca
|
14.0225
|
14.2064
|
14.3558
|
14.1661
|
mp-168
|
0
|
55434386975351.54
|
105279087431164.0
|
206001154353329.72
|
343636145373967.6
|
data_[Si16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [6.6556]
_cell_length_b [6.6556]
_cell_length_c [6.6556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Si]
_chemical_formula_sum '[Si16]'
_cell_volume [294.8298]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.1016 0.1016 0.1016 1
]
|
0.0
|
Ricci_MP
|
Si
|
13.7438
|
14.0223
|
14.3139
|
14.5361
|
mp-168
|
1
|
877712356126511.9
|
1566146991813660.2
|
1900505621753758.8
|
1913354713800196.8
|
data_[Si16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [6.6556]
_cell_length_b [6.6556]
_cell_length_c [6.6556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Si]
_chemical_formula_sum '[Si16]'
_cell_volume [294.8298]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 16 0.1016 0.1016 0.1016 1
]
|
0.0
|
Ricci_MP
|
Si
|
14.9434
|
15.1948
|
15.2789
|
15.2818
|
mp-169
|
0
|
2904370844304733.0
|
5123460655885430.0
|
6631549248562943.0
|
6902745909154280.0
|
data_[C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.4684]
_cell_length_b [2.4684]
_cell_length_c [12.0611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [63.6401]
_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
[
C C0 6 0.0000 0.0000 0.1667 1
]
|
0.42199414090088
|
Ricci_MP
|
C
|
15.4631
|
15.7096
|
15.8216
|
15.839
|
mp-169
|
1
|
2963094156546911.0
|
5018618180422213.0
|
6461616479197259.0
|
6521485255319197.0
|
data_[C6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [2.4684]
_cell_length_b [2.4684]
_cell_length_c [12.0611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [C]
_chemical_formula_sum '[C6]'
_cell_volume [63.6401]
_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
[
C C0 6 0.0000 0.0000 0.1667 1
]
|
0.42199414090088
|
Ricci_MP
|
C
|
15.4717
|
15.7006
|
15.8103
|
15.8143
|
mp-172
|
0
|
153438267804429.47
|
304999936808207.75
|
432261086300208.8
|
544647876520141.7
|
data_[Nd20Ge16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9529]
_cell_length_b [15.2377]
_cell_length_c [8.0430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd5Ge4]
_chemical_formula_sum '[Nd20 Ge16]'
_cell_volume [974.6834]
_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 8 0.0246 0.6026 0.8214 1
Nd Nd1 8 0.1203 0.1147 0.6601 1
Nd Nd2 4 0.2145 0.7500 0.4971 1
Ge Ge3 8 0.2219 0.5449 0.4678 1
Ge Ge4 4 0.0883 0.7500 0.1101 1
Ge Ge5 4 0.1744 0.2500 0.3668 1
]
|
0.0
|
Ricci_MP
|
Nd5Ge4
|
14.1859
|
14.4843
|
14.6357
|
14.7361
|
mp-172
|
1
|
117412653337231.12
|
267366357406556.9
|
403439842163547.0
|
531150138398014.9
|
data_[Nd20Ge16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9529]
_cell_length_b [15.2377]
_cell_length_c [8.0430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Nd5Ge4]
_chemical_formula_sum '[Nd20 Ge16]'
_cell_volume [974.6834]
_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 8 0.0246 0.6026 0.8214 1
Nd Nd1 8 0.1203 0.1147 0.6601 1
Nd Nd2 4 0.2145 0.7500 0.4971 1
Ge Ge3 8 0.2219 0.5449 0.4678 1
Ge Ge4 4 0.0883 0.7500 0.1101 1
Ge Ge5 4 0.1744 0.2500 0.3668 1
]
|
0.0
|
Ricci_MP
|
Nd5Ge4
|
14.0697
|
14.4271
|
14.6058
|
14.7252
|
mp-173
|
0
|
6052013734413.755
|
12073694019126.02
|
31438805300623.26
|
98962250981747.69
|
data_[Mn4Al24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.5394]
_cell_length_b [6.4603]
_cell_length_c [8.8192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MnAl6]
_chemical_formula_sum '[Mn4 Al24]'
_cell_volume [429.5538]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.4569 0.2500 1
Al Al1 8 0.0000 0.1402 0.1004 1
Al Al2 8 0.1733 0.5000 0.0000 1
Al Al3 8 0.1825 0.2137 0.7500 1
]
|
0.0
|
Ricci_MP
|
MnAl6
|
12.7819
|
13.0818
|
13.4975
|
13.9955
|
mp-173
|
1
|
9465690716155.46
|
15481840604058.818
|
31475471310879.223
|
92643829702354.52
|
data_[Mn4Al24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.5394]
_cell_length_b [6.4603]
_cell_length_c [8.8192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MnAl6]
_chemical_formula_sum '[Mn4 Al24]'
_cell_volume [429.5538]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 4 0.0000 0.4569 0.2500 1
Al Al1 8 0.0000 0.1402 0.1004 1
Al Al2 8 0.1733 0.5000 0.0000 1
Al Al3 8 0.1825 0.2137 0.7500 1
]
|
0.0
|
Ricci_MP
|
MnAl6
|
12.9762
|
13.1898
|
13.498
|
13.9668
|
mp-174
|
0
|
420219038517724.3
|
1073334365682382.6
|
1702844872150560.0
|
2283745842298965.0
|
data_[Tl20Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.0742]
_cell_length_b [9.0742]
_cell_length_c [13.0683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Tl5Te3]
_chemical_formula_sum '[Tl20 Te12]'
_cell_volume [1076.0562]
_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
[
Tl Tl0 16 0.1487 0.3513 0.8438 1
Tl Tl1 4 0.0000 0.0000 0.0000 1
Te Te2 8 0.1575 0.3425 0.5000 1
Te Te3 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Tl5Te3
|
14.6235
|
15.0307
|
15.2312
|
15.3586
|
mp-174
|
1
|
481104140537314.0
|
1153439108868895.8
|
1787611944635948.2
|
2370272218121920.5
|
data_[Tl20Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.0742]
_cell_length_b [9.0742]
_cell_length_c [13.0683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Tl5Te3]
_chemical_formula_sum '[Tl20 Te12]'
_cell_volume [1076.0562]
_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
[
Tl Tl0 16 0.1487 0.3513 0.8438 1
Tl Tl1 4 0.0000 0.0000 0.0000 1
Te Te2 8 0.1575 0.3425 0.5000 1
Te Te3 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Tl5Te3
|
14.6822
|
15.062
|
15.2523
|
15.3748
|
mp-178
|
0
|
129458653207218.2
|
215168646511293.7
|
306142604484933.44
|
441448505705255.1
|
data_[Th4Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4630]
_cell_length_b [11.4534]
_cell_length_c [4.1844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ThAl]
_chemical_formula_sum '[Th4 Al4]'
_cell_volume [213.8902]
_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 0.1445 0.2500 1
Al Al1 4 0.0000 0.4292 0.2500 1
]
|
0.0
|
Ricci_MP
|
ThAl
|
14.1121
|
14.3328
|
14.4859
|
14.6449
|
mp-178
|
1
|
117262533096170.14
|
202351262706127.6
|
297361611251053.25
|
440193740651073.6
|
data_[Th4Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4630]
_cell_length_b [11.4534]
_cell_length_c [4.1844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ThAl]
_chemical_formula_sum '[Th4 Al4]'
_cell_volume [213.8902]
_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 0.1445 0.2500 1
Al Al1 4 0.0000 0.4292 0.2500 1
]
|
0.0
|
Ricci_MP
|
ThAl
|
14.0692
|
14.3061
|
14.4733
|
14.6436
|
mp-181
|
0
|
5100392943436575.0
|
6558917761638352.0
|
5532997534267988.0
|
2975307944388121.0
|
data_[K6Ga18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [6.3588]
_cell_length_b [6.3588]
_cell_length_c [14.9669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [KGa3]
_chemical_formula_sum '[K6 Ga18]'
_cell_volume [605.1872]
_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
[
K K0 4 0.0000 0.5000 0.6267 1
K K1 2 0.0000 0.0000 0.0000 1
Ga Ga2 8 0.0000 0.2058 0.2218 1
Ga Ga3 8 0.0000 0.3054 0.3924 1
Ga Ga4 2 0.0000 0.0000 0.5000 1
]
|
0.27389618424283
|
Ricci_MP
|
KGa3
|
15.7076
|
15.8168
|
15.743
|
15.4735
|
mp-181
|
1
|
2774122560743920.5
|
3907159177090822.5
|
2091136550601362.8
|
387875992782298.2
|
data_[K6Ga18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [6.3588]
_cell_length_b [6.3588]
_cell_length_c [14.9669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [KGa3]
_chemical_formula_sum '[K6 Ga18]'
_cell_volume [605.1872]
_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
[
K K0 4 0.0000 0.5000 0.6267 1
K K1 2 0.0000 0.0000 0.0000 1
Ga Ga2 8 0.0000 0.2058 0.2218 1
Ga Ga3 8 0.0000 0.3054 0.3924 1
Ga Ga4 2 0.0000 0.0000 0.5000 1
]
|
0.27389618424283
|
Ricci_MP
|
KGa3
|
15.4431
|
15.5919
|
15.3204
|
14.5887
|
mp-182
|
0
|
87413993104491.98
|
374768110363968.2
|
736412818753020.8
|
1302935709785255.5
|
data_[Sr1Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.3569]
_cell_length_b [4.3569]
_cell_length_c [4.8240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [SrGa2]
_chemical_formula_sum '[Sr1 Ga2]'
_cell_volume [79.3034]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
SrGa2
|
13.9416
|
14.5738
|
14.8671
|
15.1149
|
mp-182
|
1
|
80762699020261.67
|
375707824391047.25
|
746973500110535.4
|
1322720949296883.0
|
data_[Sr1Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.3569]
_cell_length_b [4.3569]
_cell_length_c [4.8240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [SrGa2]
_chemical_formula_sum '[Sr1 Ga2]'
_cell_volume [79.3034]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
SrGa2
|
13.9072
|
14.5749
|
14.8733
|
15.1215
|
mp-183
|
0
|
1768775219844373.2
|
3627772812385309.5
|
5991178505173321.0
|
9532882730640236.0
|
data_[Ce1Cd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8505]
_cell_length_b [3.8505]
_cell_length_c [3.8505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CeCd]
_chemical_formula_sum '[Ce1 Cd1]'
_cell_volume [57.0886]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.5000 0.5000 0.5000 1
Cd Cd1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
CeCd
|
15.2477
|
15.5596
|
15.7775
|
15.9792
|
mp-183
|
1
|
1728915034080609.0
|
3597279139889618.0
|
5964639998015707.0
|
9511521136315418.0
|
data_[Ce1Cd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8505]
_cell_length_b [3.8505]
_cell_length_c [3.8505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CeCd]
_chemical_formula_sum '[Ce1 Cd1]'
_cell_volume [57.0886]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.5000 0.5000 0.5000 1
Cd Cd1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
CeCd
|
15.2378
|
15.556
|
15.7756
|
15.9782
|
mp-186
|
0
|
378199394143901.44
|
454288777162758.06
|
341152533378482.7
|
125793533178878.69
|
data_[Na8Si46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [10.2438]
_cell_length_b [10.2438]
_cell_length_c [10.2438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Na4Si23]
_chemical_formula_sum '[Na8 Si46]'
_cell_volume [1074.9232]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.2500 0.5000 1
Na Na1 2 0.0000 0.0000 0.0000 1
Si Si2 24 0.0000 0.3078 0.1173 1
Si Si3 16 0.1841 0.1841 0.1841 1
Si Si4 6 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Na4Si23
|
14.5777
|
14.6573
|
14.5329
|
14.0997
|
mp-186
|
1
|
518863420125579.7
|
652789052224519.6
|
508593101345162.9
|
210463952428132.0
|
data_[Na8Si46]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [10.2438]
_cell_length_b [10.2438]
_cell_length_c [10.2438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Na4Si23]
_chemical_formula_sum '[Na8 Si46]'
_cell_volume [1074.9232]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 6 0.0000 0.2500 0.5000 1
Na Na1 2 0.0000 0.0000 0.0000 1
Si Si2 24 0.0000 0.3078 0.1173 1
Si Si3 16 0.1841 0.1841 0.1841 1
Si Si4 6 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Na4Si23
|
14.7151
|
14.8148
|
14.7064
|
14.3232
|
mp-188
|
0
|
1076197174210109.4
|
2947606164909424.5
|
5493481580304988.0
|
9814027598515944.0
|
data_[Al1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9228]
_cell_length_b [3.9228]
_cell_length_c [3.9228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [AlPt3]
_chemical_formula_sum '[Al1 Pt3]'
_cell_volume [60.3658]
_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
[
Al Al0 1 0.0000 0.0000 0.0000 1
Pt Pt1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
AlPt3
|
15.0319
|
15.4695
|
15.7398
|
15.9918
|
mp-188
|
1
|
1087370008382651.0
|
3021127673402238.0
|
5609738165450216.0
|
9971590827122802.0
|
data_[Al1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9228]
_cell_length_b [3.9228]
_cell_length_c [3.9228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [AlPt3]
_chemical_formula_sum '[Al1 Pt3]'
_cell_volume [60.3658]
_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
[
Al Al0 1 0.0000 0.0000 0.0000 1
Pt Pt1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
AlPt3
|
15.0364
|
15.4802
|
15.7489
|
15.9988
|
mp-189
|
0
|
1271675722005280.8
|
61576897282798.23
|
11631472581766.904
|
5081990216770.298
|
data_[Si4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [4.7440]
_cell_length_b [4.7440]
_cell_length_c [4.7440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [SiRu]
_chemical_formula_sum '[Si4 Ru4]'
_cell_volume [106.7650]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.1628 0.3372 0.6628 1
Ru Ru1 4 0.1292 0.1292 0.1292 1
]
|
0.22649395355871
|
Ricci_MP
|
SiRu
|
15.1044
|
13.7894
|
13.0656
|
12.706
|
mp-189
|
1
|
2743951737011896.5
|
1201466183790006.8
|
537278608770564.0
|
144772997407445.34
|
data_[Si4Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [4.7440]
_cell_length_b [4.7440]
_cell_length_c [4.7440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [SiRu]
_chemical_formula_sum '[Si4 Ru4]'
_cell_volume [106.7650]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.1628 0.3372 0.6628 1
Ru Ru1 4 0.1292 0.1292 0.1292 1
]
|
0.22649395355871
|
Ricci_MP
|
SiRu
|
15.4384
|
15.0797
|
14.7302
|
14.1607
|
mp-191
|
0
|
190307003912485.7
|
90070661914648.66
|
6132941739445.027
|
32809407420440.48
|
data_[Y1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4439]
_cell_length_b [3.4439]
_cell_length_c [3.4439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YRh]
_chemical_formula_sum '[Y1 Rh1]'
_cell_volume [40.8471]
_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
[
Y Y0 1 0.5000 0.5000 0.5000 1
Rh Rh1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
YRh
|
14.2795
|
13.9546
|
12.7877
|
13.516
|
mp-191
|
1
|
100786442649896.48
|
12735182402402.1
|
16039559996979.242
|
144597729134737.1
|
data_[Y1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4439]
_cell_length_b [3.4439]
_cell_length_c [3.4439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YRh]
_chemical_formula_sum '[Y1 Rh1]'
_cell_volume [40.8471]
_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
[
Y Y0 1 0.5000 0.5000 0.5000 1
Rh Rh1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
YRh
|
14.0034
|
13.105
|
13.2052
|
14.1602
|
mp-196
|
0
|
33931320965957.81
|
77772676801873.48
|
107463521730052.88
|
155895149185257.9
|
data_[Al20Co8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.6712]
_cell_length_b [7.6712]
_cell_length_c [7.5937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Al5Co2]
_chemical_formula_sum '[Al20 Co8]'
_cell_volume [386.9969]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 12 0.1945 0.3890 0.5598 1
Al Al1 6 0.0645 0.5323 0.2500 1
Al Al2 2 0.0000 0.0000 0.0000 1
Co Co3 6 0.1274 0.2549 0.2500 1
Co Co4 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Al5Co2
|
13.5306
|
13.8908
|
14.0313
|
14.1928
|
mp-196
|
1
|
24398466764280.33
|
56243154092773.625
|
81016320046575.72
|
143395343061939.6
|
data_[Al20Co8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.6712]
_cell_length_b [7.6712]
_cell_length_c [7.5937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Al5Co2]
_chemical_formula_sum '[Al20 Co8]'
_cell_volume [386.9969]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 12 0.1945 0.3890 0.5598 1
Al Al1 6 0.0645 0.5323 0.2500 1
Al Al2 2 0.0000 0.0000 0.0000 1
Co Co3 6 0.1274 0.2549 0.2500 1
Co Co4 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Al5Co2
|
13.3874
|
13.7501
|
13.9086
|
14.1565
|
mp-200
|
0
|
1256959749317604.2
|
1383804095794545.2
|
1340250693559070.2
|
1192006562050761.8
|
data_[La4P28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0432]
_cell_length_b [11.7165]
_cell_length_c [10.3416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.7068]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaP7]
_chemical_formula_sum '[La4 P28]'
_cell_volume [656.5450]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1143 0.6509 0.7163 1
P P1 4 0.1619 0.5120 0.0071 1
P P2 4 0.2648 0.0990 0.1773 1
P P3 4 0.2861 0.2196 0.7497 1
P P4 4 0.2966 0.1626 0.5488 1
P P5 4 0.3115 0.5341 0.4084 1
P P6 4 0.3129 0.6899 0.5276 1
P P7 4 0.3619 0.6153 0.2377 1
]
|
0.8328044030353
|
Ricci_MP
|
LaP7
|
15.0993
|
15.1411
|
15.1272
|
15.0763
|
mp-200
|
1
|
918543972730784.6
|
1597378993586572.8
|
2016966171766576.8
|
2267513914455310.5
|
data_[La4P28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0432]
_cell_length_b [11.7165]
_cell_length_c [10.3416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.7068]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaP7]
_chemical_formula_sum '[La4 P28]'
_cell_volume [656.5450]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1143 0.6509 0.7163 1
P P1 4 0.1619 0.5120 0.0071 1
P P2 4 0.2648 0.0990 0.1773 1
P P3 4 0.2861 0.2196 0.7497 1
P P4 4 0.2966 0.1626 0.5488 1
P P5 4 0.3115 0.5341 0.4084 1
P P6 4 0.3129 0.6899 0.5276 1
P P7 4 0.3619 0.6153 0.2377 1
]
|
0.8328044030353
|
Ricci_MP
|
LaP7
|
14.9631
|
15.2034
|
15.3047
|
15.3555
|
mp-201
|
0
|
50311906353861.84
|
74267745639375.86
|
153472650505192.72
|
382138199523590.3
|
data_[Yb10Sb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [9.0707]
_cell_length_b [9.0707]
_cell_length_c [6.8926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Yb5Sb3]
_chemical_formula_sum '[Yb10 Sb6]'
_cell_volume [491.1348]
_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
[
Yb Yb0 6 0.0000 0.2537 0.2500 1
Yb Yb1 4 0.3333 0.6667 0.5000 1
Sb Sb2 6 0.0000 0.3890 0.7500 1
]
|
0.0
|
Ricci_MP
|
Yb5Sb3
|
13.7017
|
13.8708
|
14.186
|
14.5822
|
mp-201
|
1
|
59420214362256.336
|
88648026477652.0
|
170529379259515.03
|
397463987760067.25
|
data_[Yb10Sb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [9.0707]
_cell_length_b [9.0707]
_cell_length_c [6.8926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Yb5Sb3]
_chemical_formula_sum '[Yb10 Sb6]'
_cell_volume [491.1348]
_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
[
Yb Yb0 6 0.0000 0.2537 0.2500 1
Yb Yb1 4 0.3333 0.6667 0.5000 1
Sb Sb2 6 0.0000 0.3890 0.7500 1
]
|
0.0
|
Ricci_MP
|
Yb5Sb3
|
13.7739
|
13.9477
|
14.2318
|
14.5993
|
mp-202
|
0
|
269272866303567.75
|
255149692435481.1
|
143961589650727.62
|
34468488513390.043
|
data_[Ta12Te48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [9.3740]
_cell_length_b [9.3740]
_cell_length_c [20.9099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [TaTe4]
_chemical_formula_sum '[Ta12 Te48]'
_cell_volume [1837.3997]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4 0.0000 0.5000 0.0688 1
Ta Ta1 4 0.0000 0.5000 0.2637 1
Ta Ta2 4 0.0000 0.5000 0.4155 1
Te Te3 16 0.0845 0.2590 0.8356 1
Te Te4 16 0.0918 0.2629 0.4967 1
Te Te5 16 0.0959 0.2868 0.1661 1
]
|
0.0
|
Ricci_MP
|
TaTe4
|
14.4302
|
14.4068
|
14.1582
|
13.5374
|
mp-202
|
1
|
453408232621581.44
|
371186147911934.5
|
226662641176257.88
|
57050483182424.46
|
data_[Ta12Te48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [9.3740]
_cell_length_b [9.3740]
_cell_length_c [20.9099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [TaTe4]
_chemical_formula_sum '[Ta12 Te48]'
_cell_volume [1837.3997]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 4 0.0000 0.5000 0.0688 1
Ta Ta1 4 0.0000 0.5000 0.2637 1
Ta Ta2 4 0.0000 0.5000 0.4155 1
Te Te3 16 0.0845 0.2590 0.8356 1
Te Te4 16 0.0918 0.2629 0.4967 1
Te Te5 16 0.0959 0.2868 0.1661 1
]
|
0.0
|
Ricci_MP
|
TaTe4
|
14.6565
|
14.5696
|
14.3554
|
13.7563
|
mp-203
|
0
|
7010002747946521.0
|
1.1103991566249024e+16
|
1.2938463323011286e+16
|
1.328231787015025e+16
|
data_[Ni2Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0195]
_cell_length_b [4.0195]
_cell_length_c [5.2709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NiTe]
_chemical_formula_sum '[Ni2 Te2]'
_cell_volume [73.7478]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
Te Te1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
NiTe
|
15.8457
|
16.0455
|
16.1119
|
16.1233
|
mp-203
|
1
|
6952453056229867.0
|
1.1121913417410042e+16
|
1.3027859527464302e+16
|
1.3407880752353222e+16
|
data_[Ni2Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0195]
_cell_length_b [4.0195]
_cell_length_c [5.2709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NiTe]
_chemical_formula_sum '[Ni2 Te2]'
_cell_volume [73.7478]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
Te Te1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
NiTe
|
15.8421
|
16.0462
|
16.1149
|
16.1274
|
mp-204
|
0
|
328806711813193.94
|
1138284420436058.0
|
1620839548629830.8
|
2159677142137036.8
|
data_[Ce8Fe16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.2278]
_cell_length_b [7.2278]
_cell_length_c [7.2278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CeFe2]
_chemical_formula_sum '[Ce8 Fe16]'
_cell_volume [377.5838]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 8 0.0000 0.0000 0.0000 1
Fe Fe1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
CeFe2
|
14.5169
|
15.0563
|
15.2097
|
15.3344
|
mp-204
|
1
|
292993531883048.9
|
1076087107273713.2
|
1563584688392909.2
|
2112726851619259.2
|
data_[Ce8Fe16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.2278]
_cell_length_b [7.2278]
_cell_length_c [7.2278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CeFe2]
_chemical_formula_sum '[Ce8 Fe16]'
_cell_volume [377.5838]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 8 0.0000 0.0000 0.0000 1
Fe Fe1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
CeFe2
|
14.4669
|
15.0318
|
15.1941
|
15.3248
|
mp-206
|
0
|
536022396415874.9
|
888240540145951.9
|
1032952206766098.8
|
1044307087426951.2
|
data_[Tb10Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.4931]
_cell_length_b [8.4931]
_cell_length_c [6.4144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Tb5Si3]
_chemical_formula_sum '[Tb10 Si6]'
_cell_volume [400.6960]
_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
[
Tb Tb0 6 0.0000 0.2434 0.2500 1
Tb Tb1 4 0.3333 0.6667 0.5000 1
Si Si2 6 0.0000 0.3944 0.7500 1
]
|
0.0
|
Ricci_MP
|
Tb5Si3
|
14.7292
|
14.9485
|
15.0141
|
15.0188
|
mp-206
|
1
|
570890913504638.5
|
934255832908355.4
|
1073123966083336.0
|
1064374163411127.0
|
data_[Tb10Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.4931]
_cell_length_b [8.4931]
_cell_length_c [6.4144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Tb5Si3]
_chemical_formula_sum '[Tb10 Si6]'
_cell_volume [400.6960]
_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
[
Tb Tb0 6 0.0000 0.2434 0.2500 1
Tb Tb1 4 0.3333 0.6667 0.5000 1
Si Si2 6 0.0000 0.3944 0.7500 1
]
|
0.0
|
Ricci_MP
|
Tb5Si3
|
14.7566
|
14.9705
|
15.0306
|
15.0271
|
mp-208
|
0
|
74191705193959.02
|
274617946356872.5
|
610628645665086.9
|
1137736152166805.0
|
data_[Ge4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6283]
_cell_length_b [3.5786]
_cell_length_c [6.3785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GeIr]
_chemical_formula_sum '[Ge4 Ir4]'
_cell_volume [128.4715]
_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
[
Ge Ge0 4 0.1933 0.2500 0.5762 1
Ir Ir1 4 0.0029 0.2500 0.2087 1
]
|
0.0
|
Ricci_MP
|
GeIr
|
13.8704
|
14.4387
|
14.7858
|
15.056
|
mp-208
|
1
|
81091297119052.12
|
292178557303240.7
|
639472833493461.4
|
1179606889805764.8
|
data_[Ge4Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6283]
_cell_length_b [3.5786]
_cell_length_c [6.3785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GeIr]
_chemical_formula_sum '[Ge4 Ir4]'
_cell_volume [128.4715]
_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
[
Ge Ge0 4 0.1933 0.2500 0.5762 1
Ir Ir1 4 0.0029 0.2500 0.2087 1
]
|
0.0
|
Ricci_MP
|
GeIr
|
13.909
|
14.4656
|
14.8058
|
15.0717
|
mp-209
|
0
|
770387085459962.9
|
1410322643792352.2
|
1895793189855756.0
|
2327874265362062.0
|
data_[Er32Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.1831]
_cell_length_b [11.4608]
_cell_length_c [24.3440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Er2Se3]
_chemical_formula_sum '[Er32 Se48]'
_cell_volume [2283.1110]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 16 0.0000 0.0000 0.2473 1
Er Er1 16 0.0000 0.0000 0.4162 1
Se Se2 32 0.0079 0.2469 0.5810 1
Se Se3 16 0.0078 0.2500 0.7500 1
]
|
0.8509952131457101
|
Ricci_MP
|
Er2Se3
|
14.8867
|
15.1493
|
15.2778
|
15.367
|
mp-209
|
1
|
1039119637771734.8
|
1909784928780847.2
|
2664952010844226.5
|
3589798826624746.5
|
data_[Er32Se48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.1831]
_cell_length_b [11.4608]
_cell_length_c [24.3440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Er2Se3]
_chemical_formula_sum '[Er32 Se48]'
_cell_volume [2283.1110]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 16 0.0000 0.0000 0.2473 1
Er Er1 16 0.0000 0.0000 0.4162 1
Se Se2 32 0.0079 0.2469 0.5810 1
Se Se3 16 0.0078 0.2500 0.7500 1
]
|
0.8509952131457101
|
Ricci_MP
|
Er2Se3
|
15.0167
|
15.281
|
15.4257
|
15.5551
|
mp-210
|
0
|
62030779173601.85
|
149064772081103.84
|
158125974301673.03
|
81969166798291.58
|
data_[Ba6Li24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [10.8439]
_cell_length_b [10.8439]
_cell_length_c [8.7379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaLi4]
_chemical_formula_sum '[Ba6 Li24]'
_cell_volume [889.8274]
_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
[
Ba Ba0 6 0.0567 0.5283 0.2500 1
Li Li1 12 0.1633 0.3267 0.5666 1
Li Li2 6 0.0994 0.1988 0.2500 1
Li Li3 4 0.3333 0.6667 0.9152 1
Li Li4 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
BaLi4
|
13.7926
|
14.1734
|
14.199
|
13.9137
|
mp-210
|
1
|
64214631355251.52
|
142392474212249.9
|
155770424479138.25
|
89239291345634.78
|
data_[Ba6Li24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [10.8439]
_cell_length_b [10.8439]
_cell_length_c [8.7379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [BaLi4]
_chemical_formula_sum '[Ba6 Li24]'
_cell_volume [889.8274]
_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
[
Ba Ba0 6 0.0567 0.5283 0.2500 1
Li Li1 12 0.1633 0.3267 0.5666 1
Li Li2 6 0.0994 0.1988 0.2500 1
Li Li3 4 0.3333 0.6667 0.9152 1
Li Li4 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
BaLi4
|
13.8076
|
14.1535
|
14.1925
|
13.9506
|
mp-213
|
0
|
219903073465753.9
|
339196487232103.4
|
573589882013361.6
|
926736697958049.6
|
data_[Ca1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.5291]
_cell_length_b [3.5291]
_cell_length_c [3.5291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CaPd]
_chemical_formula_sum '[Ca1 Pd1]'
_cell_volume [43.9528]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Pd Pd1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CaPd
|
14.3422
|
14.5305
|
14.7586
|
14.967
|
mp-213
|
1
|
117676010550634.95
|
304773218338451.0
|
548974865401060.06
|
923877793310512.6
|
data_[Ca1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.5291]
_cell_length_b [3.5291]
_cell_length_c [3.5291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CaPd]
_chemical_formula_sum '[Ca1 Pd1]'
_cell_volume [43.9528]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
Pd Pd1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CaPd
|
14.0707
|
14.484
|
14.7396
|
14.9656
|
mp-214
|
0
|
208815421010917.28
|
278678033615279.6
|
446974418059323.2
|
730163334144552.4
|
data_[Zr1Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.2824]
_cell_length_b [3.2824]
_cell_length_c [3.2824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ZrRu]
_chemical_formula_sum '[Zr1 Ru1]'
_cell_volume [35.3636]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.5000 0.5000 0.5000 1
Ru Ru1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ZrRu
|
14.3198
|
14.4451
|
14.6503
|
14.8634
|
mp-214
|
1
|
138755658463462.2
|
228779452542408.28
|
385603192672949.5
|
647480894790192.4
|
data_[Zr1Ru1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.2824]
_cell_length_b [3.2824]
_cell_length_c [3.2824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ZrRu]
_chemical_formula_sum '[Zr1 Ru1]'
_cell_volume [35.3636]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.5000 0.5000 0.5000 1
Ru Ru1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ZrRu
|
14.1423
|
14.3594
|
14.5861
|
14.8112
|
mp-215
|
0
|
12395321727730.133
|
31503037265289.97
|
63900413690741.41
|
124353071312314.62
|
data_[Y4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2151]
_cell_length_b [6.2151]
_cell_length_c [6.2151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YSb]
_chemical_formula_sum '[Y4 Sb4]'
_cell_volume [240.0694]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.0000 0.5000 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
YSb
|
13.0933
|
13.4984
|
13.8055
|
14.0947
|
mp-215
|
1
|
18948937310804.8
|
54145200962782.63
|
110457246070435.92
|
219929064160296.4
|
data_[Y4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.2151]
_cell_length_b [6.2151]
_cell_length_c [6.2151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YSb]
_chemical_formula_sum '[Y4 Sb4]'
_cell_volume [240.0694]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.0000 0.0000 0.5000 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
YSb
|
13.2776
|
13.7336
|
14.0432
|
14.3423
|
mp-216
|
0
|
1052226960920876.4
|
1086893202581449.6
|
1029597513244754.0
|
925980150895021.6
|
data_[Sc32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [9.9223]
_cell_length_b [9.9223]
_cell_length_c [9.9223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Sc2O3]
_chemical_formula_sum '[Sc32 O48]'
_cell_volume [976.8831]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 24 0.0000 0.2500 0.2857 1
Sc Sc1 8 0.0000 0.0000 0.0000 1
O O2 48 0.0958 0.6416 0.3694 1
]
|
3.82349875755246
|
Ricci_MP
|
Sc2O3
|
15.0221
|
15.0362
|
15.0127
|
14.9666
|
mp-216
|
1
|
441613287575028.06
|
845524607063176.4
|
1176417582667765.5
|
1434610094132445.0
|
data_[Sc32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [9.9223]
_cell_length_b [9.9223]
_cell_length_c [9.9223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Sc2O3]
_chemical_formula_sum '[Sc32 O48]'
_cell_volume [976.8831]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 24 0.0000 0.2500 0.2857 1
Sc Sc1 8 0.0000 0.0000 0.0000 1
O O2 48 0.0958 0.6416 0.3694 1
]
|
3.82349875755246
|
Ricci_MP
|
Sc2O3
|
14.645
|
14.9271
|
15.0706
|
15.1567
|
mp-218
|
0
|
747249272802594.9
|
689916246805804.0
|
635397395465381.2
|
565037310190387.0
|
data_[Sm32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.9995]
_cell_length_b [10.9995]
_cell_length_c [10.9995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Sm2O3]
_chemical_formula_sum '[Sm32 O48]'
_cell_volume [1330.8352]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 24 0.0000 0.2500 0.2814 1
Sm Sm1 8 0.0000 0.0000 0.0000 1
O O2 48 0.0998 0.1408 0.6289 1
]
|
3.782300722388421
|
Ricci_MP
|
Sm2O3
|
14.8735
|
14.8388
|
14.803
|
14.7521
|
mp-218
|
1
|
222500386944031.28
|
574718443643046.5
|
957832930955759.0
|
1402579184198582.8
|
data_[Sm32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.9995]
_cell_length_b [10.9995]
_cell_length_c [10.9995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Sm2O3]
_chemical_formula_sum '[Sm32 O48]'
_cell_volume [1330.8352]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 24 0.0000 0.2500 0.2814 1
Sm Sm1 8 0.0000 0.0000 0.0000 1
O O2 48 0.0998 0.1408 0.6289 1
]
|
3.782300722388421
|
Ricci_MP
|
Sm2O3
|
14.3473
|
14.7595
|
14.9813
|
15.1469
|
mp-220
|
0
|
1092849935563668.4
|
2291460116113863.5
|
3537594116913032.5
|
5387496907117452.0
|
data_[Th1Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.1142]
_cell_length_b [4.1142]
_cell_length_c [3.7445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ThNi2]
_chemical_formula_sum '[Th1 Ni2]'
_cell_volume [54.8914]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 1 0.0000 0.0000 0.0000 1
Ni Ni1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
ThNi2
|
15.0386
|
15.3601
|
15.5487
|
15.7314
|
mp-220
|
1
|
1058109333809754.4
|
2218484841240496.8
|
3450442018534563.5
|
5291012950911354.0
|
data_[Th1Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.1142]
_cell_length_b [4.1142]
_cell_length_c [3.7445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ThNi2]
_chemical_formula_sum '[Th1 Ni2]'
_cell_volume [54.8914]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 1 0.0000 0.0000 0.0000 1
Ni Ni1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
ThNi2
|
15.0245
|
15.3461
|
15.5379
|
15.7235
|
mp-223
|
0
|
584912772335879.9
|
529148927870287.5
|
509510766980101.8
|
504641351670394.3
|
data_[Ge3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [5.0837]
_cell_length_b [5.0837]
_cell_length_c [5.7598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [GeO2]
_chemical_formula_sum '[Ge3 O6]'
_cell_volume [128.9142]
_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
[
Ge Ge0 3 0.0000 0.4550 0.3333 1
O O1 6 0.0991 0.7015 0.5750 1
]
|
3.25010047685454
|
Ricci_MP
|
GeO2
|
14.7671
|
14.7236
|
14.7072
|
14.703
|
mp-223
|
1
|
219334082323968.62
|
546210158699360.3
|
934027726223578.0
|
1528713246534824.0
|
data_[Ge3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_221]
_cell_length_a [5.0837]
_cell_length_b [5.0837]
_cell_length_c [5.7598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [GeO2]
_chemical_formula_sum '[Ge3 O6]'
_cell_volume [128.9142]
_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
[
Ge Ge0 3 0.0000 0.4550 0.3333 1
O O1 6 0.0991 0.7015 0.5750 1
]
|
3.25010047685454
|
Ricci_MP
|
GeO2
|
14.3411
|
14.7374
|
14.9704
|
15.1843
|
mp-224
|
0
|
510450519656506.8
|
1071336989620610.0
|
1737170081501820.8
|
2587333210099671.0
|
data_[W2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1907]
_cell_length_b [3.1907]
_cell_length_c [14.2024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [WS2]
_chemical_formula_sum '[W2 S4]'
_cell_volume [125.2197]
_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
[
W W0 2 0.3333 0.6667 0.2500 1
S S1 4 0.3333 0.6667 0.6392 1
]
|
1.56250487262506
|
Ricci_MP
|
WS2
|
14.708
|
15.0299
|
15.2398
|
15.4129
|
mp-224
|
1
|
2747003991278327.5
|
3986542592851527.0
|
4743921469751811.0
|
5282966008449627.0
|
data_[W2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1907]
_cell_length_b [3.1907]
_cell_length_c [14.2024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [WS2]
_chemical_formula_sum '[W2 S4]'
_cell_volume [125.2197]
_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
[
W W0 2 0.3333 0.6667 0.2500 1
S S1 4 0.3333 0.6667 0.6392 1
]
|
1.56250487262506
|
Ricci_MP
|
WS2
|
15.4389
|
15.6006
|
15.6761
|
15.7229
|
mp-225
|
0
|
487804585017161.3
|
755114203748120.5
|
827284707222414.4
|
700205952450370.9
|
data_[Er6Zn30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.8761]
_cell_length_b [8.8761]
_cell_length_c [9.0335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ErZn5]
_chemical_formula_sum '[Er6 Zn30]'
_cell_volume [616.3615]
_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
[
Er Er0 6 0.1894 0.3789 0.2500 1
Zn Zn1 12 0.1605 0.3209 0.5928 1
Zn Zn2 6 0.0000 0.5000 0.0000 1
Zn Zn3 6 0.1354 0.5677 0.7500 1
Zn Zn4 4 0.3333 0.6667 0.0193 1
Zn Zn5 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ErZn5
|
14.6882
|
14.878
|
14.9177
|
14.8452
|
mp-225
|
1
|
503463533358460.94
|
767939960658903.6
|
833357385767022.0
|
693547778521038.9
|
data_[Er6Zn30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.8761]
_cell_length_b [8.8761]
_cell_length_c [9.0335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [ErZn5]
_chemical_formula_sum '[Er6 Zn30]'
_cell_volume [616.3615]
_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
[
Er Er0 6 0.1894 0.3789 0.2500 1
Zn Zn1 12 0.1605 0.3209 0.5928 1
Zn Zn2 6 0.0000 0.5000 0.0000 1
Zn Zn3 6 0.1354 0.5677 0.7500 1
Zn Zn4 4 0.3333 0.6667 0.0193 1
Zn Zn5 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ErZn5
|
14.702
|
14.8853
|
14.9208
|
14.8411
|
mp-226
|
0
|
724624228676493.0
|
856861287760039.4
|
517476306014530.2
|
97569611291749.23
|
data_[Fe4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.4038]
_cell_length_b [5.4038]
_cell_length_c [5.4038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [FeS2]
_chemical_formula_sum '[Fe4 S8]'
_cell_volume [157.7976]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0000 0.0000 1
S S1 8 0.1171 0.6171 0.8829 1
]
|
0.45670226101431
|
Ricci_MP
|
FeS2
|
14.8601
|
14.9329
|
14.7139
|
13.9893
|
mp-226
|
1
|
188622512923721.7
|
462803838476298.56
|
780596307831734.5
|
1165025562830622.0
|
data_[Fe4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.4038]
_cell_length_b [5.4038]
_cell_length_c [5.4038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [FeS2]
_chemical_formula_sum '[Fe4 S8]'
_cell_volume [157.7976]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.0000 0.0000 0.0000 1
S S1 8 0.1171 0.6171 0.8829 1
]
|
0.45670226101431
|
Ricci_MP
|
FeS2
|
14.2756
|
14.6654
|
14.8924
|
15.0663
|
mp-230
|
0
|
616007833785189.6
|
747952507472060.5
|
767427382461851.4
|
741137464276326.1
|
data_[Sb8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.5519]
_cell_length_b [4.9066]
_cell_length_c [11.9375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [SbO2]
_chemical_formula_sum '[Sb8 O16]'
_cell_volume [325.1887]
_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
[
Sb Sb0 4 0.0192 0.9625 0.0016 1
Sb Sb1 4 0.1330 0.4989 0.7529 1
O O2 4 0.0796 0.2052 0.1934 1
O O3 4 0.1437 0.7112 0.3126 1
O O4 4 0.1557 0.3337 0.5954 1
O O5 4 0.1818 0.6607 0.9075 1
]
|
1.88709586499907
|
Ricci_MP
|
SbO2
|
14.7896
|
14.8739
|
14.885
|
14.8699
|
mp-230
|
1
|
621138640689068.4
|
1129826898921263.8
|
1532598626317332.8
|
1970327011214095.2
|
data_[Sb8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.5519]
_cell_length_b [4.9066]
_cell_length_c [11.9375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [SbO2]
_chemical_formula_sum '[Sb8 O16]'
_cell_volume [325.1887]
_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
[
Sb Sb0 4 0.0192 0.9625 0.0016 1
Sb Sb1 4 0.1330 0.4989 0.7529 1
O O2 4 0.0796 0.2052 0.1934 1
O O3 4 0.1437 0.7112 0.3126 1
O O4 4 0.1557 0.3337 0.5954 1
O O5 4 0.1818 0.6607 0.9075 1
]
|
1.88709586499907
|
Ricci_MP
|
SbO2
|
14.7932
|
15.053
|
15.1854
|
15.2945
|
mp-232
|
0
|
307299703110332.2
|
200705889566742.47
|
52373350163368.13
|
4384989999584.06
|
data_[Dy1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4302]
_cell_length_b [3.4302]
_cell_length_c [3.4302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [DyRh]
_chemical_formula_sum '[Dy1 Rh1]'
_cell_volume [40.3614]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.0000 0.0000 0.0000 1
Rh Rh1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
DyRh
|
14.4876
|
14.3026
|
13.7191
|
12.642
|
mp-232
|
1
|
179404949174169.53
|
74241122099998.55
|
1114565083599.4712
|
67719767863078.68
|
data_[Dy1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4302]
_cell_length_b [3.4302]
_cell_length_c [3.4302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [DyRh]
_chemical_formula_sum '[Dy1 Rh1]'
_cell_volume [40.3614]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.0000 0.0000 0.0000 1
Rh Rh1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
DyRh
|
14.2538
|
13.8706
|
12.0471
|
13.8307
|
mp-233
|
0
|
805049748235118.0
|
1501524338125900.2
|
2044864607854576.0
|
2604673143397552.5
|
data_[U2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.8060]
_cell_length_b [7.0178]
_cell_length_c [4.1445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [UO3]
_chemical_formula_sum '[U2 O6]'
_cell_volume [110.6966]
_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
[
U U0 2 0.0000 0.5000 0.0000 1
O O1 4 0.0000 0.1630 0.0000 1
O O2 2 0.0000 0.5000 0.5000 1
]
|
0.46580446891548
|
Ricci_MP
|
UO3
|
14.9058
|
15.1765
|
15.3107
|
15.4158
|
mp-233
|
1
|
731870189405162.4
|
919481549935105.4
|
661943927328975.1
|
334950449720080.06
|
data_[U2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.8060]
_cell_length_b [7.0178]
_cell_length_c [4.1445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [UO3]
_chemical_formula_sum '[U2 O6]'
_cell_volume [110.6966]
_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
[
U U0 2 0.0000 0.5000 0.0000 1
O O1 4 0.0000 0.1630 0.0000 1
O O2 2 0.0000 0.5000 0.5000 1
]
|
0.46580446891548
|
Ricci_MP
|
UO3
|
14.8644
|
14.9635
|
14.8208
|
14.525
|
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