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-748
|
0
|
205445168475143.25
|
331417525082237.4
|
523672784951765.8
|
876145863036779.4
|
data_[Ti10O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6197]
_cell_length_b [7.1833]
_cell_length_c [8.5556]
_cell_angle_alpha [69.4856]
_cell_angle_beta [75.1885]
_cell_angle_gamma [71.3085]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti5O9]
_chemical_formula_sum '[Ti10 O18]'
_cell_volume [302.3859]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.2782 0.6745 0.5748 1
Ti Ti1 2 0.2811 0.1711 0.5782 1
Ti Ti2 2 0.3451 0.1587 0.2046 1
Ti Ti3 2 0.3470 0.6568 0.2054 1
Ti Ti4 1 0.0000 0.0000 0.0000 1
Ti Ti5 1 0.0000 0.5000 0.0000 1
O O6 2 0.0207 0.1911 0.7610 1
O O7 2 0.0693 0.1962 0.4210 1
O O8 2 0.0829 0.1960 0.0813 1
O O9 2 0.2599 0.4612 0.1383 1
O O10 2 0.2840 0.4891 0.7968 1
O O11 2 0.3129 0.4674 0.4586 1
O O12 2 0.3735 0.8514 0.9784 1
O O13 2 0.4097 0.8489 0.3229 1
O O14 2 0.4147 0.8680 0.6333 1
]
|
0.0
|
Ricci_MP
|
Ti5O9
|
14.3127
|
14.5204
|
14.7191
|
14.9426
|
mp-748
|
1
|
197631732961946.62
|
324431312849523.75
|
517553048403526.8
|
867433691074511.4
|
data_[Ti10O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.6197]
_cell_length_b [7.1833]
_cell_length_c [8.5556]
_cell_angle_alpha [69.4856]
_cell_angle_beta [75.1885]
_cell_angle_gamma [71.3085]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti5O9]
_chemical_formula_sum '[Ti10 O18]'
_cell_volume [302.3859]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.2782 0.6745 0.5748 1
Ti Ti1 2 0.2811 0.1711 0.5782 1
Ti Ti2 2 0.3451 0.1587 0.2046 1
Ti Ti3 2 0.3470 0.6568 0.2054 1
Ti Ti4 1 0.0000 0.0000 0.0000 1
Ti Ti5 1 0.0000 0.5000 0.0000 1
O O6 2 0.0207 0.1911 0.7610 1
O O7 2 0.0693 0.1962 0.4210 1
O O8 2 0.0829 0.1960 0.0813 1
O O9 2 0.2599 0.4612 0.1383 1
O O10 2 0.2840 0.4891 0.7968 1
O O11 2 0.3129 0.4674 0.4586 1
O O12 2 0.3735 0.8514 0.9784 1
O O13 2 0.4097 0.8489 0.3229 1
O O14 2 0.4147 0.8680 0.6333 1
]
|
0.0
|
Ricci_MP
|
Ti5O9
|
14.2959
|
14.5111
|
14.714
|
14.9382
|
mp-749
|
0
|
351067466460296.8
|
440487543876594.8
|
448454499721922.3
|
426836899430525.94
|
data_[Sm4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.0742]
_cell_length_b [5.0742]
_cell_length_c [5.0742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SmN]
_chemical_formula_sum '[Sm4 N4]'
_cell_volume [130.6502]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0000 0.5000 1
N N1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SmN
|
14.5454
|
14.6439
|
14.6517
|
14.6303
|
mp-749
|
1
|
472451140428245.75
|
978552883517237.2
|
1047696140607091.0
|
676632799655749.4
|
data_[Sm4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.0742]
_cell_length_b [5.0742]
_cell_length_c [5.0742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SmN]
_chemical_formula_sum '[Sm4 N4]'
_cell_volume [130.6502]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0000 0.5000 1
N N1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SmN
|
14.6744
|
14.9906
|
15.0202
|
14.8304
|
mp-753
|
0
|
397812214471461.7
|
907034808600848.0
|
1302234767443500.8
|
961922106345331.2
|
data_[Zn8Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.2839]
_cell_length_b [7.8228]
_cell_length_c [8.2323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ZnSb]
_chemical_formula_sum '[Zn8 Sb8]'
_cell_volume [404.6837]
_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
[
Zn Zn0 8 0.0403 0.6064 0.8727 1
Sb Sb1 8 0.1418 0.0827 0.1093 1
]
|
0.04099394978509
|
Ricci_MP
|
ZnSb
|
14.5997
|
14.9576
|
15.1147
|
14.9831
|
mp-753
|
1
|
1353457417243330.2
|
3208619072303941.0
|
4753347899790023.0
|
5255791525307207.0
|
data_[Zn8Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.2839]
_cell_length_b [7.8228]
_cell_length_c [8.2323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [ZnSb]
_chemical_formula_sum '[Zn8 Sb8]'
_cell_volume [404.6837]
_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
[
Zn Zn0 8 0.0403 0.6064 0.8727 1
Sb Sb1 8 0.1418 0.0827 0.1093 1
]
|
0.04099394978509
|
Ricci_MP
|
ZnSb
|
15.1314
|
15.5063
|
15.677
|
15.7206
|
mp-754
|
0
|
489163397018761.06
|
868257483156824.1
|
1174885777151480.8
|
1540315810420871.8
|
data_[Te8Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.5420]
_cell_length_b [6.5420]
_cell_length_c [6.5420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Te2Rh]
_chemical_formula_sum '[Te8 Rh4]'
_cell_volume [279.9794]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 8 0.1320 0.6320 0.8680 1
Rh Rh1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Te2Rh
|
14.6895
|
14.9386
|
15.07
|
15.1876
|
mp-754
|
1
|
449495070255042.7
|
791261280755307.4
|
1071306400793964.6
|
1402411466287240.5
|
data_[Te8Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.5420]
_cell_length_b [6.5420]
_cell_length_c [6.5420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Te2Rh]
_chemical_formula_sum '[Te8 Rh4]'
_cell_volume [279.9794]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 8 0.1320 0.6320 0.8680 1
Rh Rh1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Te2Rh
|
14.6527
|
14.8983
|
15.0299
|
15.1469
|
mp-755
|
0
|
149228661848879.97
|
348702852308246.44
|
569595722482666.9
|
850967222244179.1
|
data_[Co4Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5364]
_cell_length_b [6.4127]
_cell_length_c [6.5790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1978]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoSb2]
_chemical_formula_sum '[Co4 Sb8]'
_cell_volume [245.2738]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2705 0.0007 0.2827 1
Sb Sb1 4 0.1470 0.1403 0.8702 1
Sb Sb2 4 0.3486 0.6444 0.1664 1
]
|
0.0
|
Ricci_MP
|
CoSb2
|
14.1739
|
14.5425
|
14.7556
|
14.9299
|
mp-755
|
1
|
352020321116789.8
|
616799610860165.9
|
812194214322531.4
|
1046530104981259.6
|
data_[Co4Sb8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5364]
_cell_length_b [6.4127]
_cell_length_c [6.5790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.1978]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CoSb2]
_chemical_formula_sum '[Co4 Sb8]'
_cell_volume [245.2738]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2705 0.0007 0.2827 1
Sb Sb1 4 0.1470 0.1403 0.8702 1
Sb Sb2 4 0.3486 0.6444 0.1664 1
]
|
0.0
|
Ricci_MP
|
CoSb2
|
14.5466
|
14.7901
|
14.9097
|
15.0198
|
mp-756
|
0
|
82699944115174.69
|
235084204248770.9
|
506144089951826.5
|
1167579529870238.0
|
data_[Tb8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.8911]
_cell_length_b [7.8911]
_cell_length_c [7.8911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TbAl2]
_chemical_formula_sum '[Tb8 Al16]'
_cell_volume [491.3831]
_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
[
Tb Tb0 8 0.0000 0.0000 0.0000 1
Al Al1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
TbAl2
|
13.9175
|
14.3712
|
14.7043
|
15.0673
|
mp-756
|
1
|
67307530539612.73
|
216956676886541.38
|
484559392162038.3
|
1138691612395951.8
|
data_[Tb8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.8911]
_cell_length_b [7.8911]
_cell_length_c [7.8911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TbAl2]
_chemical_formula_sum '[Tb8 Al16]'
_cell_volume [491.3831]
_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
[
Tb Tb0 8 0.0000 0.0000 0.0000 1
Al Al1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
TbAl2
|
13.8281
|
14.3364
|
14.6853
|
15.0564
|
mp-757
|
0
|
966187422013422.6
|
1711151548005821.2
|
2348214982159389.0
|
3109883767279847.5
|
data_[Li6As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.3751]
_cell_length_b [4.3751]
_cell_length_c [7.8133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Li3As]
_chemical_formula_sum '[Li6 As2]'
_cell_volume [129.5223]
_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
[
Li Li0 4 0.3333 0.6667 0.5848 1
Li Li1 2 0.0000 0.0000 0.2500 1
As As2 2 0.3333 0.6667 0.2500 1
]
|
0.63650147986926
|
Ricci_MP
|
Li3As
|
14.9851
|
15.2333
|
15.3707
|
15.4927
|
mp-757
|
1
|
398481689019197.7
|
970986001671452.6
|
1609933821025828.2
|
2532369691211095.5
|
data_[Li6As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.3751]
_cell_length_b [4.3751]
_cell_length_c [7.8133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Li3As]
_chemical_formula_sum '[Li6 As2]'
_cell_volume [129.5223]
_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
[
Li Li0 4 0.3333 0.6667 0.5848 1
Li Li1 2 0.0000 0.0000 0.2500 1
As As2 2 0.3333 0.6667 0.2500 1
]
|
0.63650147986926
|
Ricci_MP
|
Li3As
|
14.6004
|
14.9872
|
15.2068
|
15.4035
|
mp-759
|
0
|
126536622000176.69
|
162375853151040.4
|
112280814700400.92
|
15877852999423.414
|
data_[La8Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.6472]
_cell_length_b [4.6472]
_cell_length_c [18.3003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [La2Sb]
_chemical_formula_sum '[La8 Sb4]'
_cell_volume [395.2289]
_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 0.0000 0.0000 0.3205 1
La La1 4 0.0000 0.5000 0.0000 1
Sb Sb2 4 0.0000 0.0000 0.1371 1
]
|
0.0
|
Ricci_MP
|
La2Sb
|
14.1022
|
14.2105
|
14.0503
|
13.2008
|
mp-759
|
1
|
141565700768127.62
|
178801205345082.47
|
121379692917747.36
|
16920292361498.154
|
data_[La8Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.6472]
_cell_length_b [4.6472]
_cell_length_c [18.3003]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [La2Sb]
_chemical_formula_sum '[La8 Sb4]'
_cell_volume [395.2289]
_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 0.0000 0.0000 0.3205 1
La La1 4 0.0000 0.5000 0.0000 1
Sb Sb2 4 0.0000 0.0000 0.1371 1
]
|
0.0
|
Ricci_MP
|
La2Sb
|
14.151
|
14.2524
|
14.0841
|
13.2284
|
mp-760
|
0
|
817234264278596.5
|
1583188459864917.8
|
1463068679131636.0
|
103922732476797.84
|
data_[Fe2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.8088]
_cell_length_b [5.7832]
_cell_length_c [3.6006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [FeSe2]
_chemical_formula_sum '[Fe2 Se4]'
_cell_volume [100.1332]
_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
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
Se Se1 4 0.2183 0.3672 0.0000 1
]
|
0.37309528410446
|
Ricci_MP
|
FeSe2
|
14.9123
|
15.1995
|
15.1653
|
14.0167
|
mp-760
|
1
|
1196651060154876.8
|
1890150589425846.8
|
2184665544051934.8
|
1668317867004206.0
|
data_[Fe2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.8088]
_cell_length_b [5.7832]
_cell_length_c [3.6006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [FeSe2]
_chemical_formula_sum '[Fe2 Se4]'
_cell_volume [100.1332]
_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
[
Fe Fe0 2 0.0000 0.0000 0.0000 1
Se Se1 4 0.2183 0.3672 0.0000 1
]
|
0.37309528410446
|
Ricci_MP
|
FeSe2
|
15.078
|
15.2765
|
15.3394
|
15.2223
|
mp-762
|
0
|
2571949595979784.0
|
2967018709496853.0
|
3163855423047610.5
|
3351748418712782.0
|
data_[Pt1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.5801]
_cell_length_b [3.5801]
_cell_length_c [6.2509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [PtS2]
_chemical_formula_sum '[Pt1 S2]'
_cell_volume [69.3833]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pt Pt0 1 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.1965 1
]
|
1.4705984236379102
|
Ricci_MP
|
PtS2
|
15.4103
|
15.4723
|
15.5002
|
15.5253
|
mp-762
|
1
|
1916138752188403.2
|
3465430953200000.0
|
4723876509486756.0
|
5734017657973559.0
|
data_[Pt1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.5801]
_cell_length_b [3.5801]
_cell_length_c [6.2509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [PtS2]
_chemical_formula_sum '[Pt1 S2]'
_cell_volume [69.3833]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pt Pt0 1 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.1965 1
]
|
1.4705984236379102
|
Ricci_MP
|
PtS2
|
15.2824
|
15.5398
|
15.6743
|
15.7585
|
mp-763
|
0
|
146414045560534.25
|
269727683947677.28
|
505826768851308.06
|
994920846276780.8
|
data_[Mg1B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.0737]
_cell_length_b [3.0737]
_cell_length_c [3.5343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [MgB2]
_chemical_formula_sum '[Mg1 B2]'
_cell_volume [28.9173]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
B B1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
MgB2
|
14.1656
|
14.4309
|
14.704
|
14.9978
|
mp-763
|
1
|
148449293989935.78
|
272712138447212.4
|
512024439479117.5
|
1005041775005141.0
|
data_[Mg1B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.0737]
_cell_length_b [3.0737]
_cell_length_c [3.5343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [MgB2]
_chemical_formula_sum '[Mg1 B2]'
_cell_volume [28.9173]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
B B1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
MgB2
|
14.1716
|
14.4357
|
14.7093
|
15.0022
|
mp-766
|
0
|
2445180611160420.5
|
4161187620133753.5
|
4832258806455316.0
|
3212421020881365.0
|
data_[As4Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.4921]
_cell_length_b [6.2499]
_cell_length_c [3.0152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [As2Ru]
_chemical_formula_sum '[As4 Ru2]'
_cell_volume [103.4975]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.1709 0.3653 0.0000 1
Ru Ru1 2 0.0000 0.0000 0.0000 1
]
|
0.49489343826182
|
Ricci_MP
|
As2Ru
|
15.3883
|
15.6192
|
15.6842
|
15.5068
|
mp-766
|
1
|
987589103495370.0
|
1851469220187404.8
|
2690279524603314.5
|
2445546641757351.5
|
data_[As4Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [5.4921]
_cell_length_b [6.2499]
_cell_length_c [3.0152]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [As2Ru]
_chemical_formula_sum '[As4 Ru2]'
_cell_volume [103.4975]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 4 0.1709 0.3653 0.0000 1
Ru Ru1 2 0.0000 0.0000 0.0000 1
]
|
0.49489343826182
|
Ricci_MP
|
As2Ru
|
14.9946
|
15.2675
|
15.4298
|
15.3884
|
mp-767
|
0
|
75321167993743.4
|
292387846655768.8
|
480947152112640.25
|
681735902197343.1
|
data_[Yb3Ge5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.9510]
_cell_length_b [6.9510]
_cell_length_c [4.3001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Yb3Ge5]
_chemical_formula_sum '[Yb3 Ge5]'
_cell_volume [179.9292]
_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
[
Yb Yb0 3 0.0000 0.6428 0.5000 1
Ge Ge1 3 0.0000 0.2685 0.0000 1
Ge Ge2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
Yb3Ge5
|
13.8769
|
14.466
|
14.6821
|
14.8336
|
mp-767
|
1
|
63830549527392.47
|
273974883429146.4
|
447886902721741.6
|
645979401567839.9
|
data_[Yb3Ge5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.9510]
_cell_length_b [6.9510]
_cell_length_c [4.3001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Yb3Ge5]
_chemical_formula_sum '[Yb3 Ge5]'
_cell_volume [179.9292]
_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
[
Yb Yb0 3 0.0000 0.6428 0.5000 1
Ge Ge1 3 0.0000 0.2685 0.0000 1
Ge Ge2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
Yb3Ge5
|
13.805
|
14.4377
|
14.6512
|
14.8102
|
mp-768
|
0
|
50867658246.96464
|
6124845095.536958
|
2222621479567.6865
|
33979605465820.125
|
data_[Tm1Al3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2226]
_cell_length_b [4.2226]
_cell_length_c [4.2226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TmAl3]
_chemical_formula_sum '[Tm1 Al3]'
_cell_volume [75.2896]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 1 0.0000 0.0000 0.0000 1
Al Al1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TmAl3
|
10.7064
|
9.7871
|
12.3469
|
13.5312
|
mp-768
|
1
|
6069685471554.481
|
339919745461.4234
|
1249051352765.6882
|
30835039265213.062
|
data_[Tm1Al3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2226]
_cell_length_b [4.2226]
_cell_length_c [4.2226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TmAl3]
_chemical_formula_sum '[Tm1 Al3]'
_cell_volume [75.2896]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 1 0.0000 0.0000 0.0000 1
Al Al1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TmAl3
|
12.7832
|
11.5314
|
12.0966
|
13.489
|
mp-771
|
0
|
12820023444209.703
|
24884978199769.957
|
28213595503325.09
|
32493599686578.426
|
data_[Mn1Al1]
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 [P4/mmm]
_cell_length_a [2.7531]
_cell_length_b [2.7531]
_cell_length_c [3.4999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MnAl]
_chemical_formula_sum '[Mn1 Al1]'
_cell_volume [26.5272]
_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
[
Mn Mn0 1 0.5000 0.5000 0.5000 1
Al Al1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
MnAl
|
13.1079
|
13.3959
|
13.4505
|
13.5118
|
mp-771
|
1
|
14323545622439.805
|
25084208064114.406
|
27955202977226.684
|
31515336892493.31
|
data_[Mn1Al1]
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 [P4/mmm]
_cell_length_a [2.7531]
_cell_length_b [2.7531]
_cell_length_c [3.4999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MnAl]
_chemical_formula_sum '[Mn1 Al1]'
_cell_volume [26.5272]
_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
[
Mn Mn0 1 0.5000 0.5000 0.5000 1
Al Al1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
MnAl
|
13.1561
|
13.3994
|
13.4465
|
13.4985
|
mp-774
|
0
|
224937456260221.0
|
112975110435987.58
|
23782968885800.55
|
203375753055104.25
|
data_[Ca1Ni5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9090]
_cell_length_b [4.9090]
_cell_length_c [3.9332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [CaNi5]
_chemical_formula_sum '[Ca1 Ni5]'
_cell_volume [82.0835]
_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
Ni Ni1 3 0.0000 0.5000 0.5000 1
Ni Ni2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
CaNi5
|
14.3521
|
14.053
|
13.3763
|
14.3083
|
mp-774
|
1
|
232596533315460.53
|
115504839232108.95
|
23966467882584.63
|
207349894581970.28
|
data_[Ca1Ni5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9090]
_cell_length_b [4.9090]
_cell_length_c [3.9332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [CaNi5]
_chemical_formula_sum '[Ca1 Ni5]'
_cell_volume [82.0835]
_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
Ni Ni1 3 0.0000 0.5000 0.5000 1
Ni Ni2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
CaNi5
|
14.3666
|
14.0626
|
13.3796
|
14.3167
|
mp-775
|
0
|
37679764545357.49
|
119318015353295.0
|
236391132942234.62
|
469896263078484.3
|
data_[Er20Si16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.4572]
_cell_length_b [7.5993]
_cell_length_c [7.4202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Er5Si4]
_chemical_formula_sum '[Er20 Si16]'
_cell_volume [813.7107]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0994 0.6805 0.4954 1
Er Er1 4 0.1204 0.1658 0.6449 1
Er Er2 4 0.2461 0.5049 0.8260 1
Er Er3 4 0.3775 0.1777 0.6731 1
Er Er4 4 0.3991 0.6834 0.5223 1
Si Si5 4 0.0417 0.0350 0.2969 1
Si Si6 4 0.2519 0.6307 0.2108 1
Si Si7 4 0.2520 0.1077 0.9547 1
Si Si8 4 0.4589 0.0280 0.3528 1
]
|
0.0
|
Ricci_MP
|
Er5Si4
|
13.5761
|
14.0767
|
14.3736
|
14.672
|
mp-775
|
1
|
28560419399149.395
|
104649383213891.56
|
217438037450966.16
|
444833267949019.6
|
data_[Er20Si16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [14.4572]
_cell_length_b [7.5993]
_cell_length_c [7.4202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Er5Si4]
_chemical_formula_sum '[Er20 Si16]'
_cell_volume [813.7107]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 4 0.0994 0.6805 0.4954 1
Er Er1 4 0.1204 0.1658 0.6449 1
Er Er2 4 0.2461 0.5049 0.8260 1
Er Er3 4 0.3775 0.1777 0.6731 1
Er Er4 4 0.3991 0.6834 0.5223 1
Si Si5 4 0.0417 0.0350 0.2969 1
Si Si6 4 0.2519 0.6307 0.2108 1
Si Si7 4 0.2520 0.1077 0.9547 1
Si Si8 4 0.4589 0.0280 0.3528 1
]
|
0.0
|
Ricci_MP
|
Er5Si4
|
13.4558
|
14.0197
|
14.3373
|
14.6482
|
mp-782
|
0
|
416606186543803.75
|
987132088962411.6
|
1583031252718548.8
|
2334299794446456.0
|
data_[Te2Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1163]
_cell_length_b [4.1163]
_cell_length_c [5.1707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Te2Pd]
_chemical_formula_sum '[Te2 Pd1]'
_cell_volume [75.8757]
_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
[
Te Te0 2 0.3333 0.6667 0.2630 1
Pd Pd1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Te2Pd
|
14.6197
|
14.9944
|
15.1995
|
15.3682
|
mp-782
|
1
|
409245598378584.0
|
1009079003663553.6
|
1644717173219926.0
|
2450887142515017.0
|
data_[Te2Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1163]
_cell_length_b [4.1163]
_cell_length_c [5.1707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Te2Pd]
_chemical_formula_sum '[Te2 Pd1]'
_cell_volume [75.8757]
_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
[
Te Te0 2 0.3333 0.6667 0.2630 1
Pd Pd1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Te2Pd
|
14.612
|
15.0039
|
15.2161
|
15.3893
|
mp-784
|
0
|
10908499656536.855
|
24943340044068.207
|
27401350180167.64
|
20109512601671.92
|
data_[K8Zn104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fm-3c]
_cell_length_a [12.3798]
_cell_length_b [12.3798]
_cell_length_c [12.3798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [226]
_chemical_formula_structural [KZn13]
_chemical_formula_sum '[K8 Zn104]'
_cell_volume [1897.3406]
_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
[
K K0 8 0.2500 0.2500 0.2500 1
Zn Zn1 96 0.0000 0.1194 0.1800 1
Zn Zn2 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
KZn13
|
13.0378
|
13.397
|
13.4378
|
13.3034
|
mp-784
|
1
|
36497058662522.16
|
72560754215149.27
|
88971087212277.02
|
69322053308445.37
|
data_[K8Zn104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fm-3c]
_cell_length_a [12.3798]
_cell_length_b [12.3798]
_cell_length_c [12.3798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [226]
_chemical_formula_structural [KZn13]
_chemical_formula_sum '[K8 Zn104]'
_cell_volume [1897.3406]
_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
[
K K0 8 0.2500 0.2500 0.2500 1
Zn Zn1 96 0.0000 0.1194 0.1800 1
Zn Zn2 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
KZn13
|
13.5623
|
13.8607
|
13.9492
|
13.8409
|
mp-786
|
0
|
1062262683323977.4
|
1990282569906313.5
|
2851307979026468.0
|
4269051483338540.0
|
data_[Mn2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.1005]
_cell_length_b [4.1005]
_cell_length_c [5.6121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MnSb]
_chemical_formula_sum '[Mn2 Sb2]'
_cell_volume [81.7221]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
Sb Sb1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
MnSb
|
15.0262
|
15.2989
|
15.455
|
15.6303
|
mp-786
|
1
|
1055014893061746.0
|
1981291587207501.5
|
2849100782703735.0
|
4273978117961729.5
|
data_[Mn2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.1005]
_cell_length_b [4.1005]
_cell_length_c [5.6121]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MnSb]
_chemical_formula_sum '[Mn2 Sb2]'
_cell_volume [81.7221]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.0000 0.0000 0.0000 1
Sb Sb1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
MnSb
|
15.0233
|
15.2969
|
15.4547
|
15.6308
|
mp-787
|
0
|
858164205315.9847
|
6870940032761.054
|
14776043253994.045
|
19046482822738.254
|
data_[U12P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.1772]
_cell_length_b [8.1772]
_cell_length_c [8.1772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [U3P4]
_chemical_formula_sum '[U12 P16]'
_cell_volume [546.7852]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 12 0.0000 0.2500 0.3750 1
P P1 16 0.0798 0.0798 0.0798 1
]
|
0.0
|
Ricci_MP
|
U3P4
|
11.9336
|
12.837
|
13.1696
|
13.2798
|
mp-787
|
1
|
470873899328.7184
|
7933172059386.165
|
16140523641706.852
|
20052033284050.35
|
data_[U12P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.1772]
_cell_length_b [8.1772]
_cell_length_c [8.1772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [U3P4]
_chemical_formula_sum '[U12 P16]'
_cell_volume [546.7852]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 12 0.0000 0.2500 0.3750 1
P P1 16 0.0798 0.0798 0.0798 1
]
|
0.0
|
Ricci_MP
|
U3P4
|
11.6729
|
12.8994
|
13.2079
|
13.3022
|
mp-788
|
0
|
138475275543244.48
|
347276817912729.94
|
469927473580386.4
|
480565818019987.25
|
data_[Co2Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.9092]
_cell_length_b [3.9092]
_cell_length_c [5.3035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CoTe]
_chemical_formula_sum '[Co2 Te2]'
_cell_volume [70.1896]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1
Te Te1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
CoTe
|
14.1414
|
14.5407
|
14.672
|
14.6818
|
mp-788
|
1
|
142101646990340.22
|
361187220376102.9
|
484417549962199.6
|
489742509647533.6
|
data_[Co2Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.9092]
_cell_length_b [3.9092]
_cell_length_c [5.3035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CoTe]
_chemical_formula_sum '[Co2 Te2]'
_cell_volume [70.1896]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1
Te Te1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
CoTe
|
14.1526
|
14.5577
|
14.6852
|
14.69
|
mp-793
|
0
|
302094881670205.9
|
476141738469051.25
|
622109098729694.5
|
777102624195252.0
|
data_[Ca20Si12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.6431]
_cell_length_b [7.6431]
_cell_length_c [14.7862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ca5Si3]
_chemical_formula_sum '[Ca20 Si12]'
_cell_volume [863.7724]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 16 0.1799 0.3201 0.1400 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
Si Si2 8 0.1127 0.3873 0.5000 1
Si Si3 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ca5Si3
|
14.4801
|
14.6777
|
14.7939
|
14.8905
|
mp-793
|
1
|
286798871171956.94
|
457168800382896.0
|
615707559409523.8
|
790243850417146.0
|
data_[Ca20Si12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.6431]
_cell_length_b [7.6431]
_cell_length_c [14.7862]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ca5Si3]
_chemical_formula_sum '[Ca20 Si12]'
_cell_volume [863.7724]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 16 0.1799 0.3201 0.1400 1
Ca Ca1 4 0.0000 0.0000 0.0000 1
Si Si2 8 0.1127 0.3873 0.5000 1
Si Si3 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ca5Si3
|
14.4576
|
14.6601
|
14.7894
|
14.8978
|
mp-794
|
0
|
7429517281145.883
|
13790833951887.725
|
29578332944994.83
|
144227083278415.38
|
data_[Cr2Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.1368]
_cell_length_b [4.1368]
_cell_length_c [6.3291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CrTe]
_chemical_formula_sum '[Cr2 Te2]'
_cell_volume [93.8005]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.0000 0.0000 1
Te Te1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
CrTe
|
12.871
|
13.1396
|
13.471
|
14.159
|
mp-794
|
1
|
8386953466023.211
|
16055535680839.02
|
32886714632929.438
|
149839180333816.1
|
data_[Cr2Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.1368]
_cell_length_b [4.1368]
_cell_length_c [6.3291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CrTe]
_chemical_formula_sum '[Cr2 Te2]'
_cell_volume [93.8005]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.0000 0.0000 1
Te Te1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
CrTe
|
12.9236
|
13.2056
|
13.517
|
14.1756
|
mp-795
|
0
|
876593778206611.4
|
874651016487429.4
|
595757769504037.6
|
263015867531057.75
|
data_[Li16Si16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [9.3272]
_cell_length_b [9.3272]
_cell_length_c [5.7407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [LiSi]
_chemical_formula_sum '[Li16 Si16]'
_cell_volume [499.4181]
_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
[
Li Li0 16 0.0810 0.3645 0.5707 1
Si Si1 16 0.1107 0.2973 0.0304 1
]
|
0.0
|
Ricci_MP
|
LiSi
|
14.9428
|
14.9418
|
14.7751
|
14.42
|
mp-795
|
1
|
901209483171083.6
|
1298318841085607.2
|
1022939496333428.0
|
571747537159213.9
|
data_[Li16Si16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [9.3272]
_cell_length_b [9.3272]
_cell_length_c [5.7407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [LiSi]
_chemical_formula_sum '[Li16 Si16]'
_cell_volume [499.4181]
_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
[
Li Li0 16 0.0810 0.3645 0.5707 1
Si Si1 16 0.1107 0.2973 0.0304 1
]
|
0.0
|
Ricci_MP
|
LiSi
|
14.9548
|
15.1134
|
15.0098
|
14.7572
|
mp-796
|
0
|
205628159385166.84
|
536459730526142.3
|
1064538264040385.2
|
2060755432010327.2
|
data_[Nb6Al2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.2153]
_cell_length_b [5.2153]
_cell_length_c [5.2153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Nb3Al]
_chemical_formula_sum '[Nb6 Al2]'
_cell_volume [141.8490]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 6 0.0000 0.5000 0.2500 1
Al Al1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nb3Al
|
14.3131
|
14.7295
|
15.0272
|
15.314
|
mp-796
|
1
|
218706404151502.6
|
558315653191401.7
|
1096913801982478.4
|
2106533061846506.0
|
data_[Nb6Al2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.2153]
_cell_length_b [5.2153]
_cell_length_c [5.2153]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Nb3Al]
_chemical_formula_sum '[Nb6 Al2]'
_cell_volume [141.8490]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 6 0.0000 0.5000 0.2500 1
Al Al1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Nb3Al
|
14.3399
|
14.7469
|
15.0402
|
15.3236
|
mp-799
|
0
|
34375713115728.98
|
107461436327818.38
|
196512072155195.7
|
314867349991747.7
|
data_[V6S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.0852]
_cell_length_b [9.0852]
_cell_length_c [3.2562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [V3S4]
_chemical_formula_sum '[V6 S8]'
_cell_volume [232.7591]
_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 6 0.1193 0.6300 0.7500 1
S S1 6 0.0514 0.3465 0.7500 1
S S2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
V3S4
|
13.5363
|
14.0313
|
14.2934
|
14.4981
|
mp-799
|
1
|
45917414322876.9
|
124183135893897.86
|
215077486356358.53
|
331234776838662.25
|
data_[V6S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.0852]
_cell_length_b [9.0852]
_cell_length_c [3.2562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [V3S4]
_chemical_formula_sum '[V6 S8]'
_cell_volume [232.7591]
_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 6 0.1193 0.6300 0.7500 1
S S1 6 0.0514 0.3465 0.7500 1
S S2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
V3S4
|
13.662
|
14.0941
|
14.3326
|
14.5201
|
mp-803
|
0
|
72622309214079.12
|
177340334426605.03
|
403508495748729.25
|
1016477859285789.0
|
data_[Dy8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.8660]
_cell_length_b [7.8660]
_cell_length_c [7.8660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [DyAl2]
_chemical_formula_sum '[Dy8 Al16]'
_cell_volume [486.7054]
_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
[
Dy Dy0 8 0.0000 0.0000 0.5000 1
Al Al1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
DyAl2
|
13.8611
|
14.2488
|
14.6059
|
15.0071
|
mp-803
|
1
|
60552579493648.31
|
161961199233250.03
|
384776461593458.5
|
991602764573496.6
|
data_[Dy8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.8660]
_cell_length_b [7.8660]
_cell_length_c [7.8660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [DyAl2]
_chemical_formula_sum '[Dy8 Al16]'
_cell_volume [486.7054]
_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
[
Dy Dy0 8 0.0000 0.0000 0.5000 1
Al Al1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
DyAl2
|
13.7821
|
14.2094
|
14.5852
|
14.9963
|
mp-804
|
0
|
970007499503515.0
|
1628135666580848.8
|
2157842047676616.8
|
2786750740981348.5
|
data_[Ga2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.2163]
_cell_length_b [3.2163]
_cell_length_c [5.2400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [GaN]
_chemical_formula_sum '[Ga2 N2]'
_cell_volume [46.9428]
_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
[
Ga Ga0 2 0.3333 0.6667 0.9991 1
N N1 2 0.3333 0.6667 0.3759 1
]
|
1.7432973069909
|
Ricci_MP
|
GaN
|
14.9868
|
15.2117
|
15.334
|
15.4451
|
mp-804
|
1
|
76230276693893.27
|
229794504986586.25
|
445809919563973.6
|
861922959040318.1
|
data_[Ga2N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.2163]
_cell_length_b [3.2163]
_cell_length_c [5.2400]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [GaN]
_chemical_formula_sum '[Ga2 N2]'
_cell_volume [46.9428]
_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
[
Ga Ga0 2 0.3333 0.6667 0.9991 1
N N1 2 0.3333 0.6667 0.3759 1
]
|
1.7432973069909
|
Ricci_MP
|
GaN
|
13.8821
|
14.3613
|
14.6491
|
14.9355
|
mp-806
|
0
|
6424034780841.565
|
34113926878919.66
|
22495304590107.715
|
85849475221801.52
|
data_[Pu4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.9748]
_cell_length_b [4.9748]
_cell_length_c [4.9748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PuO]
_chemical_formula_sum '[Pu4 O4]'
_cell_volume [123.1165]
_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
[
Pu Pu0 4 0.0000 0.0000 0.5000 1
O O1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
PuO
|
12.8078
|
13.5329
|
13.3521
|
13.9337
|
mp-806
|
1
|
5585551568446.994
|
36379352982587.56
|
23388748651563.547
|
86213035256001.2
|
data_[Pu4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.9748]
_cell_length_b [4.9748]
_cell_length_c [4.9748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PuO]
_chemical_formula_sum '[Pu4 O4]'
_cell_volume [123.1165]
_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
[
Pu Pu0 4 0.0000 0.0000 0.5000 1
O O1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
PuO
|
12.7471
|
13.5609
|
13.369
|
13.9356
|
mp-810
|
0
|
132110614300536.88
|
321718979543626.8
|
561241865438980.0
|
935884983467157.6
|
data_[Ni2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.9634]
_cell_length_b [3.9634]
_cell_length_c [5.1438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NiSb]
_chemical_formula_sum '[Ni2 Sb2]'
_cell_volume [69.9765]
_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
Sb Sb1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
NiSb
|
14.1209
|
14.5075
|
14.7492
|
14.9712
|
mp-810
|
1
|
131813396573496.48
|
332384339480409.8
|
576830099952469.9
|
948741457972954.6
|
data_[Ni2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.9634]
_cell_length_b [3.9634]
_cell_length_c [5.1438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [NiSb]
_chemical_formula_sum '[Ni2 Sb2]'
_cell_volume [69.9765]
_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
Sb Sb1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
NiSb
|
14.12
|
14.5216
|
14.761
|
14.9771
|
mp-811
|
0
|
313388421600020.2
|
260723150902490.72
|
243615578360804.62
|
301805684202997.8
|
data_[Ba1Pt5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.6346]
_cell_length_b [5.6346]
_cell_length_c [4.3531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [BaPt5]
_chemical_formula_sum '[Ba1 Pt5]'
_cell_volume [119.6909]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Pt Pt1 3 0.0000 0.5000 0.5000 1
Pt Pt2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
BaPt5
|
14.4961
|
14.4162
|
14.3867
|
14.4797
|
mp-811
|
1
|
462552858065383.25
|
331841067630212.44
|
278276414537324.8
|
321312487995032.5
|
data_[Ba1Pt5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.6346]
_cell_length_b [5.6346]
_cell_length_c [4.3531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [BaPt5]
_chemical_formula_sum '[Ba1 Pt5]'
_cell_volume [119.6909]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Pt Pt1 3 0.0000 0.5000 0.5000 1
Pt Pt2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
BaPt5
|
14.6652
|
14.5209
|
14.4445
|
14.5069
|
mp-812
|
0
|
875227721582522.6
|
799875982078442.1
|
726949047875734.9
|
639664545300829.9
|
data_[Ho32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.6106]
_cell_length_b [10.6106]
_cell_length_c [10.6106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Ho2O3]
_chemical_formula_sum '[Ho32 O48]'
_cell_volume [1194.5872]
_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
[
Ho Ho0 24 0.0000 0.2500 0.4673 1
Ho Ho1 8 0.2500 0.2500 0.2500 1
O O2 48 0.1089 0.6516 0.3796 1
]
|
3.94980039573865
|
Ricci_MP
|
Ho2O3
|
14.9421
|
14.903
|
14.8615
|
14.806
|
mp-812
|
1
|
207584799355552.38
|
519821483682067.5
|
891103464472513.0
|
1425020133189947.2
|
data_[Ho32O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [10.6106]
_cell_length_b [10.6106]
_cell_length_c [10.6106]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Ho2O3]
_chemical_formula_sum '[Ho32 O48]'
_cell_volume [1194.5872]
_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
[
Ho Ho0 24 0.0000 0.2500 0.4673 1
Ho Ho1 8 0.2500 0.2500 0.2500 1
O O2 48 0.1089 0.6516 0.3796 1
]
|
3.94980039573865
|
Ricci_MP
|
Ho2O3
|
14.3172
|
14.7159
|
14.9499
|
15.1538
|
mp-813
|
0
|
152119136376886.78
|
480672533901016.25
|
1027729790889676.0
|
2387067808498786.5
|
data_[Sc8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5863]
_cell_length_b [7.5863]
_cell_length_c [7.5863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ScAl2]
_chemical_formula_sum '[Sc8 Al16]'
_cell_volume [436.6046]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 8 0.0000 0.0000 0.5000 1
Al Al1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
ScAl2
|
14.1822
|
14.6818
|
15.0119
|
15.3779
|
mp-813
|
1
|
145506088111016.9
|
470593880864213.7
|
1019675703243753.4
|
2383650195272690.5
|
data_[Sc8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5863]
_cell_length_b [7.5863]
_cell_length_c [7.5863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ScAl2]
_chemical_formula_sum '[Sc8 Al16]'
_cell_volume [436.6046]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 8 0.0000 0.0000 0.5000 1
Al Al1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
ScAl2
|
14.1629
|
14.6726
|
15.0085
|
15.3772
|
mp-817
|
0
|
1144031464972618.5
|
2211418460347884.8
|
3452323022869177.0
|
4374255506086426.5
|
data_[Tm1Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7590]
_cell_length_b [4.7590]
_cell_length_c [4.7590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TmTl3]
_chemical_formula_sum '[Tm1 Tl3]'
_cell_volume [107.7831]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 1 0.0000 0.0000 0.0000 1
Tl Tl1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TmTl3
|
15.0584
|
15.3447
|
15.5381
|
15.6409
|
mp-817
|
1
|
1252984953414033.5
|
2279603331172886.5
|
3474524146868872.5
|
4296491079206710.5
|
data_[Tm1Tl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7590]
_cell_length_b [4.7590]
_cell_length_c [4.7590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TmTl3]
_chemical_formula_sum '[Tm1 Tl3]'
_cell_volume [107.7831]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 1 0.0000 0.0000 0.0000 1
Tl Tl1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TmTl3
|
15.0979
|
15.3579
|
15.5409
|
15.6331
|
mp-818
|
0
|
620169486363765.4
|
1136020732248048.8
|
1544359188013277.2
|
1881611148525286.8
|
data_[Si4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5955]
_cell_length_b [3.1107]
_cell_length_c [6.4383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SiRh]
_chemical_formula_sum '[Si4 Rh4]'
_cell_volume [112.0643]
_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 0.1848 0.2500 0.5562 1
Rh Rh1 4 0.0029 0.2500 0.2027 1
]
|
0.0
|
Ricci_MP
|
SiRh
|
14.7925
|
15.0554
|
15.1887
|
15.2745
|
mp-818
|
1
|
662212491438912.5
|
1228765004990376.2
|
1658902300383619.8
|
1992298666612635.2
|
data_[Si4Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5955]
_cell_length_b [3.1107]
_cell_length_c [6.4383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SiRh]
_chemical_formula_sum '[Si4 Rh4]'
_cell_volume [112.0643]
_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 0.1848 0.2500 0.5562 1
Rh Rh1 4 0.0029 0.2500 0.2027 1
]
|
0.0
|
Ricci_MP
|
SiRh
|
14.821
|
15.0895
|
15.2198
|
15.2994
|
mp-819
|
0
|
74034096266673.75
|
183774471270478.0
|
285619546728215.8
|
296892855584668.7
|
data_[Hf8Cr16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.0947]
_cell_length_b [7.0947]
_cell_length_c [7.0947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HfCr2]
_chemical_formula_sum '[Hf8 Cr16]'
_cell_volume [357.1170]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 8 0.0000 0.0000 0.0000 1
Cr Cr1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
HfCr2
|
13.8694
|
14.2643
|
14.4558
|
14.4726
|
mp-819
|
1
|
69539721437822.84
|
175659342516328.9
|
276273423815511.6
|
292460095865824.25
|
data_[Hf8Cr16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.0947]
_cell_length_b [7.0947]
_cell_length_c [7.0947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HfCr2]
_chemical_formula_sum '[Hf8 Cr16]'
_cell_volume [357.1170]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 8 0.0000 0.0000 0.0000 1
Cr Cr1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
HfCr2
|
13.8422
|
14.2447
|
14.4413
|
14.4661
|
mp-820
|
0
|
1307478745844674.8
|
1755020216017480.8
|
1720055928800084.2
|
1355843248475491.5
|
data_[Hg4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2743]
_cell_length_b [6.2743]
_cell_length_c [6.2743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HgSe]
_chemical_formula_sum '[Hg4 Se4]'
_cell_volume [246.9972]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.2500 0.2500 0.2500 1
]
|
0.0
|
Ricci_MP
|
HgSe
|
15.1164
|
15.2443
|
15.2355
|
15.1322
|
mp-820
|
1
|
86124581735227.44
|
242796220357366.28
|
445708204442030.8
|
642128182249319.6
|
data_[Hg4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.2743]
_cell_length_b [6.2743]
_cell_length_c [6.2743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [HgSe]
_chemical_formula_sum '[Hg4 Se4]'
_cell_volume [246.9972]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.2500 0.2500 0.2500 1
]
|
0.0
|
Ricci_MP
|
HgSe
|
13.9351
|
14.3852
|
14.6491
|
14.8076
|
mp-825
|
0
|
660591688828760.8
|
1288466067771772.8
|
1752067248739600.8
|
2220828347287984.8
|
data_[Ru2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.5433]
_cell_length_b [4.5433]
_cell_length_c [3.1398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [RuO2]
_chemical_formula_sum '[Ru2 O4]'
_cell_volume [64.8094]
_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
[
Ru Ru0 2 0.0000 0.0000 0.0000 1
O O1 4 0.1943 0.8057 0.5000 1
]
|
0.0
|
Ricci_MP
|
RuO2
|
14.8199
|
15.1101
|
15.2436
|
15.3465
|
mp-825
|
1
|
635482023564299.5
|
1231306093864904.2
|
1679280050103843.2
|
2154210073282134.0
|
data_[Ru2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ru 2.2000 1.3000 0.6610
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.5433]
_cell_length_b [4.5433]
_cell_length_c [3.1398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [RuO2]
_chemical_formula_sum '[Ru2 O4]'
_cell_volume [64.8094]
_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
[
Ru Ru0 2 0.0000 0.0000 0.0000 1
O O1 4 0.1943 0.8057 0.5000 1
]
|
0.0
|
Ricci_MP
|
RuO2
|
14.8031
|
15.0904
|
15.2251
|
15.3333
|
mp-827
|
0
|
761165081443073.6
|
1118495293889632.6
|
1267410968572195.8
|
1249420370384973.8
|
data_[K4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.2265]
_cell_length_b [6.2265]
_cell_length_c [7.2841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [KN3]
_chemical_formula_sum '[K4 N12]'
_cell_volume [282.3999]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.2500 1
N N1 8 0.1349 0.3651 0.0000 1
N N2 4 0.0000 0.5000 0.0000 1
]
|
4.15580417725078
|
Ricci_MP
|
KN3
|
14.8815
|
15.0486
|
15.1029
|
15.0967
|
mp-827
|
1
|
513648001056398.5
|
960437393790319.2
|
1389353811168824.0
|
1839725574441896.0
|
data_[K4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.2265]
_cell_length_b [6.2265]
_cell_length_c [7.2841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [KN3]
_chemical_formula_sum '[K4 N12]'
_cell_volume [282.3999]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0000 0.2500 1
N N1 8 0.1349 0.3651 0.0000 1
N N2 4 0.0000 0.5000 0.0000 1
]
|
4.15580417725078
|
Ricci_MP
|
KN3
|
14.7107
|
14.9825
|
15.1428
|
15.2648
|
mp-828
|
0
|
1650810263906.4363
|
65318546808937.29
|
412757546647519.75
|
1734623621543625.0
|
data_[Si1Ni3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.5047]
_cell_length_b [3.5047]
_cell_length_c [3.5047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SiNi3]
_chemical_formula_sum '[Si1 Ni3]'
_cell_volume [43.0469]
_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
[
Si Si0 1 0.0000 0.0000 0.0000 1
Ni Ni1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
SiNi3
|
12.2177
|
13.815
|
14.6157
|
15.2392
|
mp-828
|
1
|
599369218052.3745
|
87589331837861.94
|
484107281890785.75
|
1898587278202434.0
|
data_[Si1Ni3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.5047]
_cell_length_b [3.5047]
_cell_length_c [3.5047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SiNi3]
_chemical_formula_sum '[Si1 Ni3]'
_cell_volume [43.0469]
_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
[
Si Si0 1 0.0000 0.0000 0.0000 1
Ni Ni1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
SiNi3
|
11.7777
|
13.9425
|
14.6849
|
15.2784
|
mp-830
|
0
|
1850276269033600.0
|
2804351810668594.0
|
3549115760952054.5
|
4428777709691532.0
|
data_[Ga4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [4.5456]
_cell_length_b [4.5456]
_cell_length_c [4.5456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [GaN]
_chemical_formula_sum '[Ga4 N4]'
_cell_volume [93.9219]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.0000 0.0000 1
N N1 4 0.2500 0.2500 0.7500 1
]
|
1.5700968487220002
|
Ricci_MP
|
GaN
|
15.2672
|
15.4478
|
15.5501
|
15.6463
|
mp-830
|
1
|
104133350844259.44
|
225339861318041.03
|
423713418887909.06
|
815703381572146.1
|
data_[Ga4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [4.5456]
_cell_length_b [4.5456]
_cell_length_c [4.5456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [GaN]
_chemical_formula_sum '[Ga4 N4]'
_cell_volume [93.9219]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.0000 0.0000 1
N N1 4 0.2500 0.2500 0.7500 1
]
|
1.5700968487220002
|
Ricci_MP
|
GaN
|
14.0176
|
14.3528
|
14.6271
|
14.9115
|
mp-833
|
0
|
101271454778568.58
|
240848752250609.12
|
382910028077401.94
|
485432001628721.8
|
data_[Ca8Pd16]
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 [Fd-3m]
_cell_length_a [7.7545]
_cell_length_b [7.7545]
_cell_length_c [7.7545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CaPd2]
_chemical_formula_sum '[Ca8 Pd16]'
_cell_volume [466.2896]
_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
[
Ca Ca0 8 0.0000 0.0000 0.0000 1
Pd Pd1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
CaPd2
|
14.0055
|
14.3817
|
14.5831
|
14.6861
|
mp-833
|
1
|
90485988918233.72
|
235635253443314.0
|
389731350206308.8
|
508992065978276.0
|
data_[Ca8Pd16]
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 [Fd-3m]
_cell_length_a [7.7545]
_cell_length_b [7.7545]
_cell_length_c [7.7545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CaPd2]
_chemical_formula_sum '[Ca8 Pd16]'
_cell_volume [466.2896]
_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
[
Ca Ca0 8 0.0000 0.0000 0.0000 1
Pd Pd1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
CaPd2
|
13.9566
|
14.3722
|
14.5908
|
14.7067
|
mp-839
|
0
|
314611860463809.94
|
577006971072151.8
|
644228941542840.9
|
472652541124644.3
|
data_[V6Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.8811]
_cell_length_b [4.8811]
_cell_length_c [4.8811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [V3Au]
_chemical_formula_sum '[V6 Au2]'
_cell_volume [116.2922]
_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 6 0.0000 0.5000 0.2500 1
Au Au1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
V3Au
|
14.4978
|
14.7612
|
14.809
|
14.6745
|
mp-839
|
1
|
308713264271837.06
|
577648961850753.4
|
648408085653620.5
|
478634656159837.5
|
data_[V6Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.8811]
_cell_length_b [4.8811]
_cell_length_c [4.8811]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [V3Au]
_chemical_formula_sum '[V6 Au2]'
_cell_volume [116.2922]
_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 6 0.0000 0.5000 0.2500 1
Au Au1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
V3Au
|
14.4896
|
14.7617
|
14.8118
|
14.68
|
mp-840
|
0
|
348648794962730.0
|
617190652228222.0
|
583992764652513.1
|
256658436282850.28
|
data_[Sm8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6336]
_cell_length_b [7.6336]
_cell_length_c [7.6336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SmRh2]
_chemical_formula_sum '[Sm8 Rh16]'
_cell_volume [444.8208]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.0000 0.0000 0.5000 1
Rh Rh1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
SmRh2
|
14.5424
|
14.7904
|
14.7664
|
14.4094
|
mp-840
|
1
|
408372277227687.7
|
647630739612020.1
|
570950014842555.5
|
231208550895255.28
|
data_[Sm8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6336]
_cell_length_b [7.6336]
_cell_length_c [7.6336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SmRh2]
_chemical_formula_sum '[Sm8 Rh16]'
_cell_volume [444.8208]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 8 0.0000 0.0000 0.5000 1
Rh Rh1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
SmRh2
|
14.6111
|
14.8113
|
14.7566
|
14.364
|
mp-841
|
0
|
1105131742018245.4
|
1510005365617822.0
|
1785014367637445.0
|
2031028742772293.5
|
data_[Li4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1804]
_cell_length_b [3.1804]
_cell_length_c [7.7035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Li2O2]
_chemical_formula_sum '[Li4 O4]'
_cell_volume [67.4797]
_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
[
Li Li0 2 0.0000 0.0000 0.0000 1
Li Li1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.6493 1
]
|
1.97479815517985
|
Ricci_MP
|
Li2O2
|
15.0434
|
15.179
|
15.2516
|
15.3077
|
mp-841
|
1
|
620398394408028.1
|
1168027376126523.8
|
1640307655169945.8
|
2211175402411896.0
|
data_[Li4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1804]
_cell_length_b [3.1804]
_cell_length_c [7.7035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Li2O2]
_chemical_formula_sum '[Li4 O4]'
_cell_volume [67.4797]
_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
[
Li Li0 2 0.0000 0.0000 0.0000 1
Li Li1 2 0.3333 0.6667 0.2500 1
O O2 4 0.3333 0.6667 0.6493 1
]
|
1.97479815517985
|
Ricci_MP
|
Li2O2
|
14.7927
|
15.0675
|
15.2149
|
15.3446
|
mp-842
|
0
|
306554712942608.06
|
543322160864958.2
|
675400689077268.5
|
583078922820220.4
|
data_[Ca8Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7242]
_cell_length_b [7.7242]
_cell_length_c [7.7242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CaPt2]
_chemical_formula_sum '[Ca8 Pt16]'
_cell_volume [460.8549]
_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
[
Ca Ca0 8 0.0000 0.0000 0.5000 1
Pt Pt1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
CaPt2
|
14.4865
|
14.7351
|
14.8296
|
14.7657
|
mp-842
|
1
|
291866461251242.06
|
512055722369175.4
|
632125764118675.6
|
539491561707638.06
|
data_[Ca8Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7242]
_cell_length_b [7.7242]
_cell_length_c [7.7242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CaPt2]
_chemical_formula_sum '[Ca8 Pt16]'
_cell_volume [460.8549]
_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
[
Ca Ca0 8 0.0000 0.0000 0.5000 1
Pt Pt1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
CaPt2
|
14.4652
|
14.7093
|
14.8008
|
14.732
|
mp-843
|
0
|
13984506849035.396
|
16617352355219.557
|
16978935708225.756
|
14150570594534.844
|
data_[Th6Fe51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5155]
_cell_length_b [8.5155]
_cell_length_c [12.5539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Th2Fe17]
_chemical_formula_sum '[Th6 Fe51]'
_cell_volume [788.3700]
_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
[
Th Th0 6 0.0000 0.0000 0.3413 1
Fe Fe1 18 -0.0000 0.2901 0.0000 1
Fe Fe2 18 0.0013 0.5006 0.8424 1
Fe Fe3 9 0.0000 0.5000 0.5000 1
Fe Fe4 6 0.0000 0.0000 0.0956 1
]
|
0.0
|
Ricci_MP
|
Th2Fe17
|
13.1456
|
13.2206
|
13.2299
|
13.1508
|
mp-843
|
1
|
13199671497924.756
|
15755084654141.3
|
16353456967315.35
|
13989008289314.023
|
data_[Th6Fe51]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5155]
_cell_length_b [8.5155]
_cell_length_c [12.5539]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Th2Fe17]
_chemical_formula_sum '[Th6 Fe51]'
_cell_volume [788.3700]
_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
[
Th Th0 6 0.0000 0.0000 0.3413 1
Fe Fe1 18 -0.0000 0.2901 0.0000 1
Fe Fe2 18 0.0013 0.5006 0.8424 1
Fe Fe3 9 0.0000 0.5000 0.5000 1
Fe Fe4 6 0.0000 0.0000 0.0956 1
]
|
0.0
|
Ricci_MP
|
Th2Fe17
|
13.1206
|
13.1974
|
13.2136
|
13.1458
|
mp-844
|
0
|
424854874778709.25
|
304685181683303.6
|
238221956614056.4
|
178511513088398.4
|
data_[Ca48N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [11.4755]
_cell_length_b [11.4755]
_cell_length_c [11.4755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Ca3N2]
_chemical_formula_sum '[Ca48 N32]'
_cell_volume [1511.1840]
_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
[
Ca Ca0 48 0.1105 0.1543 0.6172 1
N N1 24 0.0000 0.2500 0.4604 1
N N2 8 0.2500 0.2500 0.2500 1
]
|
1.11109522577152
|
Ricci_MP
|
Ca3N2
|
14.6282
|
14.4839
|
14.377
|
14.2517
|
mp-844
|
1
|
150786039522454.1
|
390115311915747.25
|
696894496205706.4
|
1210403888135817.0
|
data_[Ca48N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [11.4755]
_cell_length_b [11.4755]
_cell_length_c [11.4755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Ca3N2]
_chemical_formula_sum '[Ca48 N32]'
_cell_volume [1511.1840]
_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
[
Ca Ca0 48 0.1105 0.1543 0.6172 1
N N1 24 0.0000 0.2500 0.4604 1
N N2 8 0.2500 0.2500 0.2500 1
]
|
1.11109522577152
|
Ricci_MP
|
Ca3N2
|
14.1784
|
14.5912
|
14.8432
|
15.0829
|
mp-846
|
0
|
48867124977526.0
|
110630653259514.4
|
182067416586391.7
|
296006473491866.56
|
data_[Hf16Al24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [9.5481]
_cell_length_b [13.8210]
_cell_length_c [5.5298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Hf2Al3]
_chemical_formula_sum '[Hf16 Al24]'
_cell_volume [729.7363]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 16 0.0653 0.1970 0.2442 1
Al Al1 16 0.0676 0.1142 0.7532 1
Al Al2 8 0.0000 0.0000 0.3752 1
]
|
0.0
|
Ricci_MP
|
Hf2Al3
|
13.689
|
14.0439
|
14.2602
|
14.4713
|
mp-846
|
1
|
50070853825851.29
|
113123973280225.0
|
187572548888016.4
|
310273146488938.7
|
data_[Hf16Al24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [9.5481]
_cell_length_b [13.8210]
_cell_length_c [5.5298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Hf2Al3]
_chemical_formula_sum '[Hf16 Al24]'
_cell_volume [729.7363]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 16 0.0653 0.1970 0.2442 1
Al Al1 16 0.0676 0.1142 0.7532 1
Al Al2 8 0.0000 0.0000 0.3752 1
]
|
0.0
|
Ricci_MP
|
Hf2Al3
|
13.6996
|
14.0536
|
14.2732
|
14.4917
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.