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-666
|
0
|
254975139863496.1
|
539632551932273.06
|
898983603279751.1
|
1570166649974141.2
|
data_[U4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2208]
_cell_length_b [6.1908]
_cell_length_c [13.8236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [UTe2]
_chemical_formula_sum '[U4 Te8]'
_cell_volume [361.2149]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.0000 0.1332 1
Te Te1 4 0.0000 0.2498 0.5000 1
Te Te2 4 0.0000 0.5000 0.2033 1
]
|
0.0
|
Ricci_MP
|
UTe2
|
14.4065
|
14.7321
|
14.9538
|
15.1959
|
mp-666
|
1
|
253057186118272.0
|
532270165737189.2
|
886392869091120.6
|
1551255879518790.0
|
data_[U4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2208]
_cell_length_b [6.1908]
_cell_length_c [13.8236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [UTe2]
_chemical_formula_sum '[U4 Te8]'
_cell_volume [361.2149]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.0000 0.1332 1
Te Te1 4 0.0000 0.2498 0.5000 1
Te Te2 4 0.0000 0.5000 0.2033 1
]
|
0.0
|
Ricci_MP
|
UTe2
|
14.4032
|
14.7261
|
14.9476
|
15.1907
|
mp-667
|
0
|
314948398569116.0
|
748173598787262.6
|
1222152038041938.0
|
1924399518839130.0
|
data_[Tl54S27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [12.6585]
_cell_length_b [12.6585]
_cell_length_c [19.1079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Tl2S]
_chemical_formula_sum '[Tl54 S27]'
_cell_volume [2651.6056]
_cell_formula_units_Z [27]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 9 0.0898 0.2095 0.9228 1
Tl Tl1 9 0.0987 0.5359 0.2423 1
Tl Tl2 9 0.0996 0.5390 0.9094 1
Tl Tl3 9 0.2050 0.7737 0.7622 1
Tl Tl4 9 0.2103 0.1176 0.4157 1
Tl Tl5 9 0.2104 0.1202 0.7488 1
S S6 9 0.0009 0.3372 0.0171 1
S S7 9 0.0010 0.6703 0.9875 1
S S8 3 0.0000 0.0000 0.0237 1
S S9 3 0.0000 0.0000 0.3159 1
S S10 3 0.0000 0.0000 0.6488 1
]
|
0.58859583858373
|
Ricci_MP
|
Tl2S
|
14.4982
|
14.874
|
15.0871
|
15.2843
|
mp-667
|
1
|
1497726697812188.5
|
2730356524769204.0
|
3642669252703632.0
|
4544667360154173.0
|
data_[Tl54S27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [12.6585]
_cell_length_b [12.6585]
_cell_length_c [19.1079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Tl2S]
_chemical_formula_sum '[Tl54 S27]'
_cell_volume [2651.6056]
_cell_formula_units_Z [27]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 9 0.0898 0.2095 0.9228 1
Tl Tl1 9 0.0987 0.5359 0.2423 1
Tl Tl2 9 0.0996 0.5390 0.9094 1
Tl Tl3 9 0.2050 0.7737 0.7622 1
Tl Tl4 9 0.2103 0.1176 0.4157 1
Tl Tl5 9 0.2104 0.1202 0.7488 1
S S6 9 0.0009 0.3372 0.0171 1
S S7 9 0.0010 0.6703 0.9875 1
S S8 3 0.0000 0.0000 0.0237 1
S S9 3 0.0000 0.0000 0.3159 1
S S10 3 0.0000 0.0000 0.6488 1
]
|
0.58859583858373
|
Ricci_MP
|
Tl2S
|
15.1754
|
15.4362
|
15.5614
|
15.6575
|
mp-669
|
0
|
3555171934167.468
|
24798945609995.688
|
181666785440907.0
|
661007281438966.6
|
data_[Th1Al2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.4142]
_cell_length_b [4.4142]
_cell_length_c [4.1702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ThAl2]
_chemical_formula_sum '[Th1 Al2]'
_cell_volume [70.3712]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 1 0.0000 0.0000 0.0000 1
Al Al1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
ThAl2
|
12.5509
|
13.3944
|
14.2593
|
14.8202
|
mp-669
|
1
|
312633367658146.2
|
575216147014478.9
|
912818428194096.4
|
1466362469176517.0
|
data_[Th1Al2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.4142]
_cell_length_b [4.4142]
_cell_length_c [4.1702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ThAl2]
_chemical_formula_sum '[Th1 Al2]'
_cell_volume [70.3712]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 1 0.0000 0.0000 0.0000 1
Al Al1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
ThAl2
|
14.495
|
14.7598
|
14.9604
|
15.1662
|
mp-670
|
0
|
1039340434890886.0
|
1957234152489420.0
|
1953096567560266.5
|
1113957336293366.0
|
data_[Nb8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.7427]
_cell_length_b [6.7427]
_cell_length_c [6.7427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NbCo2]
_chemical_formula_sum '[Nb8 Co16]'
_cell_volume [306.5529]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 8 0.0000 0.0000 0.0000 1
Co Co1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
NbCo2
|
15.0168
|
15.2916
|
15.2907
|
15.0469
|
mp-670
|
1
|
1055622889426708.4
|
1986985830511452.8
|
1982823688370808.8
|
1135430255406908.8
|
data_[Nb8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.7427]
_cell_length_b [6.7427]
_cell_length_c [6.7427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NbCo2]
_chemical_formula_sum '[Nb8 Co16]'
_cell_volume [306.5529]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 8 0.0000 0.0000 0.0000 1
Co Co1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
NbCo2
|
15.0235
|
15.2982
|
15.2973
|
15.0552
|
mp-672
|
0
|
930620998597763.4
|
1599663957365670.2
|
2137279628714173.5
|
2763337700127635.5
|
data_[Cd2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.2065]
_cell_length_b [4.2065]
_cell_length_c [6.8429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [CdS]
_chemical_formula_sum '[Cd2 S2]'
_cell_volume [104.8629]
_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
[
Cd Cd0 2 0.3333 0.6667 0.0002 1
S S1 2 0.3333 0.6667 0.3768 1
]
|
1.1161973602452702
|
Ricci_MP
|
CdS
|
14.9688
|
15.204
|
15.3299
|
15.4414
|
mp-672
|
1
|
86078417928577.52
|
198529876153204.38
|
381172171666423.5
|
746418421431924.9
|
data_[Cd2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.2065]
_cell_length_b [4.2065]
_cell_length_c [6.8429]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [CdS]
_chemical_formula_sum '[Cd2 S2]'
_cell_volume [104.8629]
_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
[
Cd Cd0 2 0.3333 0.6667 0.0002 1
S S1 2 0.3333 0.6667 0.3768 1
]
|
1.1161973602452702
|
Ricci_MP
|
CdS
|
13.9349
|
14.2978
|
14.5811
|
14.873
|
mp-673
|
0
|
592558582617929.6
|
690198359834047.5
|
583391072352027.5
|
547159619745864.3
|
data_[Ho8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1303]
_cell_length_b [7.1303]
_cell_length_c [7.1303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HoNi2]
_chemical_formula_sum '[Ho8 Ni16]'
_cell_volume [362.5064]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.0000 0.0000 0.0000 1
Ni Ni1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
HoNi2
|
14.7727
|
14.839
|
14.766
|
14.7381
|
mp-673
|
1
|
645834462820453.5
|
779575105615343.5
|
665200855052471.2
|
602872573699388.2
|
data_[Ho8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1303]
_cell_length_b [7.1303]
_cell_length_c [7.1303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HoNi2]
_chemical_formula_sum '[Ho8 Ni16]'
_cell_volume [362.5064]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.0000 0.0000 0.0000 1
Ni Ni1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
HoNi2
|
14.8101
|
14.8919
|
14.823
|
14.7802
|
mp-675
|
0
|
79418189024994.42
|
241336588702489.4
|
424920255299752.5
|
631045309106609.2
|
data_[Zr8W16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6681]
_cell_length_b [7.6681]
_cell_length_c [7.6681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ZrW2]
_chemical_formula_sum '[Zr8 W16]'
_cell_volume [450.8845]
_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
[
Zr Zr0 8 0.0000 0.0000 0.0000 1
W W1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
ZrW2
|
13.8999
|
14.3826
|
14.6283
|
14.8001
|
mp-675
|
1
|
68073231582010.37
|
231613998118752.1
|
408753560646144.0
|
612528755368213.9
|
data_[Zr8W16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6681]
_cell_length_b [7.6681]
_cell_length_c [7.6681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ZrW2]
_chemical_formula_sum '[Zr8 W16]'
_cell_volume [450.8845]
_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
[
Zr Zr0 8 0.0000 0.0000 0.0000 1
W W1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
ZrW2
|
13.833
|
14.3648
|
14.6115
|
14.7871
|
mp-676
|
0
|
896408643017049.4
|
1006960628564607.2
|
1030343207953575.4
|
1021661510404491.6
|
data_[Ca8N48]
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 [Fddd]
_cell_length_a [5.9859]
_cell_length_b [11.1400]
_cell_length_c [11.5337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [CaN6]
_chemical_formula_sum '[Ca8 N48]'
_cell_volume [769.1066]
_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
N N1 32 0.0958 0.1836 0.8748 1
N N2 16 0.0000 0.0000 0.3736 1
]
|
3.1523027632617
|
Ricci_MP
|
CaN6
|
14.9525
|
15.003
|
15.013
|
15.0093
|
mp-676
|
1
|
464795595836022.0
|
904769191755133.6
|
1241922396011102.2
|
1458083619062181.2
|
data_[Ca8N48]
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 [Fddd]
_cell_length_a [5.9859]
_cell_length_b [11.1400]
_cell_length_c [11.5337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [CaN6]
_chemical_formula_sum '[Ca8 N48]'
_cell_volume [769.1066]
_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
N N1 32 0.0958 0.1836 0.8748 1
N N2 16 0.0000 0.0000 0.3736 1
]
|
3.1523027632617
|
Ricci_MP
|
CaN6
|
14.6673
|
14.9565
|
15.0941
|
15.1638
|
mp-677
|
0
|
4896463606409.88
|
18354327856756.08
|
38708552891757.23
|
48367500496681.57
|
data_[Sr4Cd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.1495]
_cell_length_b [8.1315]
_cell_length_c [8.6197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [SrCd2]
_chemical_formula_sum '[Sr4 Cd8]'
_cell_volume [360.9336]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.2500 0.5458 1
Cd Cd1 8 0.0000 0.0552 0.1646 1
]
|
0.0
|
Ricci_MP
|
SrCd2
|
12.6899
|
13.2637
|
13.5878
|
13.6846
|
mp-677
|
1
|
6844557978631.798
|
32914479773214.062
|
53059393657046.97
|
44284707700367.125
|
data_[Sr4Cd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.1495]
_cell_length_b [8.1315]
_cell_length_c [8.6197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [SrCd2]
_chemical_formula_sum '[Sr4 Cd8]'
_cell_volume [360.9336]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.2500 0.5458 1
Cd Cd1 8 0.0000 0.0552 0.1646 1
]
|
0.0
|
Ricci_MP
|
SrCd2
|
12.8353
|
13.5174
|
13.7248
|
13.6463
|
mp-681
|
0
|
162381426837717.03
|
406318549594505.2
|
880294370841215.0
|
1676762268269801.2
|
data_[Eu4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.6729]
_cell_length_b [7.5172]
_cell_length_c [7.6706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [EuZn2]
_chemical_formula_sum '[Eu4 Zn8]'
_cell_volume [269.4453]
_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
[
Eu Eu0 4 0.0000 0.2500 0.4511 1
Zn Zn1 8 0.0000 0.0617 0.8357 1
]
|
0.0
|
Ricci_MP
|
EuZn2
|
14.2105
|
14.6089
|
14.9446
|
15.2245
|
mp-681
|
1
|
191734917887423.2
|
428394534446946.3
|
882375062629514.0
|
1651833021546635.8
|
data_[Eu4Zn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [4.6729]
_cell_length_b [7.5172]
_cell_length_c [7.6706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [EuZn2]
_chemical_formula_sum '[Eu4 Zn8]'
_cell_volume [269.4453]
_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
[
Eu Eu0 4 0.0000 0.2500 0.4511 1
Zn Zn1 8 0.0000 0.0617 0.8357 1
]
|
0.0
|
Ricci_MP
|
EuZn2
|
14.2827
|
14.6318
|
14.9457
|
15.218
|
mp-682
|
0
|
749879154882865.5
|
936833463881550.4
|
1014916769318464.0
|
1031247319405018.8
|
data_[Na4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.6962]
_cell_length_b [4.6962]
_cell_length_c [4.6962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaF]
_chemical_formula_sum '[Na4 F4]'
_cell_volume [103.5744]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
F F1 4 0.0000 0.0000 0.5000 1
]
|
6.09430234636139
|
Ricci_MP
|
NaF
|
14.875
|
14.9717
|
15.0064
|
15.0134
|
mp-682
|
1
|
277524152772912.47
|
663153566651782.8
|
1089636282984024.0
|
1716744626134148.8
|
data_[Na4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.6962]
_cell_length_b [4.6962]
_cell_length_c [4.6962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaF]
_chemical_formula_sum '[Na4 F4]'
_cell_volume [103.5744]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1
F F1 4 0.0000 0.0000 0.5000 1
]
|
6.09430234636139
|
Ricci_MP
|
NaF
|
14.4433
|
14.8216
|
15.0373
|
15.2347
|
mp-683
|
0
|
145674797893317.28
|
77189063118056.7
|
61525823519470.78
|
106444116252239.02
|
data_[Pr16C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.7000]
_cell_length_b [8.7000]
_cell_length_c [8.7000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Pr2C3]
_chemical_formula_sum '[Pr16 C24]'
_cell_volume [658.5066]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 16 0.0517 0.5517 0.9483 1
C C1 24 0.0000 0.2500 0.7987 1
]
|
0.0
|
Ricci_MP
|
Pr2C3
|
14.1634
|
13.8876
|
13.7891
|
14.0271
|
mp-683
|
1
|
234186671606779.9
|
161983412090471.5
|
139089817034681.16
|
180409348235692.25
|
data_[Pr16C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [8.7000]
_cell_length_b [8.7000]
_cell_length_c [8.7000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Pr2C3]
_chemical_formula_sum '[Pr16 C24]'
_cell_volume [658.5066]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 16 0.0517 0.5517 0.9483 1
C C1 24 0.0000 0.2500 0.7987 1
]
|
0.0
|
Ricci_MP
|
Pr2C3
|
14.3696
|
14.2095
|
14.1433
|
14.2563
|
mp-684
|
0
|
1107866956217877.0
|
1459564131250910.8
|
1623252020213742.2
|
1643547790073304.8
|
data_[Ba4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3382]
_cell_length_b [4.8375]
_cell_length_c [9.1199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaS2]
_chemical_formula_sum '[Ba4 S8]'
_cell_volume [364.3469]
_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
[
Ba Ba0 4 0.0000 0.1410 0.2500 1
S S1 8 0.1611 0.3557 0.0201 1
]
|
1.5760969588631302
|
Ricci_MP
|
BaS2
|
15.0445
|
15.1642
|
15.2104
|
15.2158
|
mp-684
|
1
|
4425224274664844.0
|
5781916894869960.0
|
6451266756186412.0
|
7018903531461379.0
|
data_[Ba4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.3382]
_cell_length_b [4.8375]
_cell_length_c [9.1199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.8247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [BaS2]
_chemical_formula_sum '[Ba4 S8]'
_cell_volume [364.3469]
_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
[
Ba Ba0 4 0.0000 0.1410 0.2500 1
S S1 8 0.1611 0.3557 0.0201 1
]
|
1.5760969588631302
|
Ricci_MP
|
BaS2
|
15.6459
|
15.7621
|
15.8096
|
15.8463
|
mp-690
|
0
|
427277638274963.75
|
367819899313220.3
|
308431712954860.9
|
255120534815907.72
|
data_[P8S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.9205]
_cell_length_b [11.5621]
_cell_length_c [7.5148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8915]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [P4S5]
_chemical_formula_sum '[P8 S10]'
_cell_volume [553.9485]
_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
[
P P0 2 0.2586 0.2427 0.4464 1
P P1 2 0.3199 0.4864 0.6048 1
P P2 2 0.4641 0.8650 0.4724 1
P P3 2 0.4856 0.7637 0.0746 1
S S4 2 0.0597 0.3875 0.4027 1
S S5 2 0.1729 0.1310 0.2368 1
S S6 2 0.2664 0.7976 0.2092 1
S S7 2 0.2942 0.1580 0.7083 1
S S8 2 0.3700 0.4292 0.8893 1
]
|
2.47630395971965
|
Ricci_MP
|
P4S5
|
14.6307
|
14.5656
|
14.4892
|
14.4067
|
mp-690
|
1
|
603907251392582.2
|
915443233659659.4
|
998921539450492.4
|
943927501820893.0
|
data_[P8S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.9205]
_cell_length_b [11.5621]
_cell_length_c [7.5148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8915]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [P4S5]
_chemical_formula_sum '[P8 S10]'
_cell_volume [553.9485]
_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
[
P P0 2 0.2586 0.2427 0.4464 1
P P1 2 0.3199 0.4864 0.6048 1
P P2 2 0.4641 0.8650 0.4724 1
P P3 2 0.4856 0.7637 0.0746 1
S S4 2 0.0597 0.3875 0.4027 1
S S5 2 0.1729 0.1310 0.2368 1
S S6 2 0.2664 0.7976 0.2092 1
S S7 2 0.2942 0.1580 0.7083 1
S S8 2 0.3700 0.4292 0.8893 1
]
|
2.47630395971965
|
Ricci_MP
|
P4S5
|
14.781
|
14.9616
|
14.9995
|
14.9749
|
mp-691
|
0
|
1138589443341031.8
|
2611452460647745.0
|
3991629361221590.5
|
5478812413374683.0
|
data_[Sn4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.7898]
_cell_length_b [4.2194]
_cell_length_c [4.5240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnSe]
_chemical_formula_sum '[Sn4 Se4]'
_cell_volume [225.0515]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1219 0.2500 0.0997 1
Se Se1 4 0.1449 0.7500 0.5144 1
]
|
0.5616021457946101
|
Ricci_MP
|
SnSe
|
15.0564
|
15.4169
|
15.6012
|
15.7387
|
mp-691
|
1
|
1945783096230931.2
|
3932202741258792.0
|
5840781095131630.0
|
7698172264483683.0
|
data_[Sn4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.7898]
_cell_length_b [4.2194]
_cell_length_c [4.5240]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SnSe]
_chemical_formula_sum '[Sn4 Se4]'
_cell_volume [225.0515]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.1219 0.2500 0.0997 1
Se Se1 4 0.1449 0.7500 0.5144 1
]
|
0.5616021457946101
|
Ricci_MP
|
SnSe
|
15.2891
|
15.5946
|
15.7665
|
15.8864
|
mp-692
|
0
|
18481550630561.004
|
24247797268313.73
|
30628632562454.56
|
100419812461213.77
|
data_[Tb6C3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6102]
_cell_length_b [3.6102]
_cell_length_c [18.6525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tb2C]
_chemical_formula_sum '[Tb6 C3]'
_cell_volume [210.5406]
_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
[
Tb Tb0 6 0.0000 0.0000 0.2605 1
C C1 3 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Tb2C
|
13.2667
|
13.3847
|
13.4861
|
14.0018
|
mp-692
|
1
|
19652755762604.4
|
27108854155441.363
|
35924180736565.77
|
108423196736735.12
|
data_[Tb6C3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6102]
_cell_length_b [3.6102]
_cell_length_c [18.6525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tb2C]
_chemical_formula_sum '[Tb6 C3]'
_cell_volume [210.5406]
_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
[
Tb Tb0 6 0.0000 0.0000 0.2605 1
C C1 3 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Tb2C
|
13.2934
|
13.4331
|
13.5554
|
14.0351
|
mp-693
|
0
|
2889922415594.5527
|
4222070669930.959
|
1997658224592.8176
|
792885286915.0114
|
data_[Pr3Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.0404]
_cell_length_b [5.0404]
_cell_length_c [5.0404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Pr3Tl]
_chemical_formula_sum '[Pr3 Tl1]'
_cell_volume [128.0526]
_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
[
Pr Pr0 3 0.0000 0.5000 0.5000 1
Tl Tl1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Pr3Tl
|
12.4609
|
12.6255
|
12.3005
|
11.8992
|
mp-693
|
1
|
6061422286281.724
|
8626007788012.706
|
5990344801173.417
|
4239687669.7043824
|
data_[Pr3Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.0404]
_cell_length_b [5.0404]
_cell_length_c [5.0404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Pr3Tl]
_chemical_formula_sum '[Pr3 Tl1]'
_cell_volume [128.0526]
_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
[
Pr Pr0 3 0.0000 0.5000 0.5000 1
Tl Tl1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Pr3Tl
|
12.7826
|
12.9358
|
12.7775
|
9.6273
|
mp-695
|
0
|
553262557369470.8
|
1353067490152749.0
|
2020386846209128.0
|
2360205857691487.0
|
data_[Ti8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.6394]
_cell_length_b [6.6394]
_cell_length_c [6.6394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TiCo2]
_chemical_formula_sum '[Ti8 Co16]'
_cell_volume [292.6714]
_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
[
Ti Ti0 8 0.0000 0.0000 0.0000 1
Co Co1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
TiCo2
|
14.7429
|
15.1313
|
15.3054
|
15.3729
|
mp-695
|
1
|
544629056422700.5
|
1328085018231248.8
|
1977610870503863.2
|
2309657604947142.5
|
data_[Ti8Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.6394]
_cell_length_b [6.6394]
_cell_length_c [6.6394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TiCo2]
_chemical_formula_sum '[Ti8 Co16]'
_cell_volume [292.6714]
_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
[
Ti Ti0 8 0.0000 0.0000 0.0000 1
Co Co1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
TiCo2
|
14.7361
|
15.1232
|
15.2961
|
15.3635
|
mp-696
|
0
|
116838960054635.95
|
166179598999297.9
|
237851051106576.25
|
357761818944529.94
|
data_[Si4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6513]
_cell_length_b [3.6393]
_cell_length_c [5.9782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SiPt]
_chemical_formula_sum '[Si4 Pt4]'
_cell_volume [122.9546]
_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 0.1785 0.2500 0.5833 1
Pt Pt1 4 0.0052 0.7500 0.8066 1
]
|
0.0
|
Ricci_MP
|
SiPt
|
14.0676
|
14.2206
|
14.3763
|
14.5536
|
mp-696
|
1
|
104798379918282.23
|
165043682333441.62
|
236169382934536.25
|
351435283140537.3
|
data_[Si4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.6513]
_cell_length_b [3.6393]
_cell_length_c [5.9782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SiPt]
_chemical_formula_sum '[Si4 Pt4]'
_cell_volume [122.9546]
_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 0.1785 0.2500 0.5833 1
Pt Pt1 4 0.0052 0.7500 0.8066 1
]
|
0.0
|
Ricci_MP
|
SiPt
|
14.0204
|
14.2176
|
14.3732
|
14.5458
|
mp-697
|
0
|
1552820936843708.8
|
1638784737898234.2
|
1600038098250427.2
|
846749582654278.4
|
data_[Sn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.1753]
_cell_length_b [5.1753]
_cell_length_c [5.1753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [SnO2]
_chemical_formula_sum '[Sn4 O8]'
_cell_volume [138.6103]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.0000 0.0000 1
O O1 8 0.1611 0.6611 0.8389 1
]
|
0.57479966696671
|
Ricci_MP
|
SnO2
|
15.1911
|
15.2145
|
15.2041
|
14.9278
|
mp-697
|
1
|
74400503541634.42
|
194701168640163.3
|
376814814763032.7
|
739500512278323.0
|
data_[Sn4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.1753]
_cell_length_b [5.1753]
_cell_length_c [5.1753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [SnO2]
_chemical_formula_sum '[Sn4 O8]'
_cell_volume [138.6103]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 4 0.0000 0.0000 0.0000 1
O O1 8 0.1611 0.6611 0.8389 1
]
|
0.57479966696671
|
Ricci_MP
|
SnO2
|
13.8716
|
14.2894
|
14.5761
|
14.8689
|
mp-698
|
0
|
791240058360928.4
|
1349423648838224.0
|
2164968094420416.0
|
3600952159115129.0
|
data_[U6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.0148]
_cell_length_b [11.6054]
_cell_length_c [4.1603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [U3O8]
_chemical_formula_sum '[U6 O16]'
_cell_volume [338.6841]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.3187 0.0000 1
U U1 2 0.0000 0.0000 0.0000 1
O O2 8 0.1848 0.1471 0.0000 1
O O3 4 0.0000 0.3157 0.5000 1
O O4 2 0.0000 0.0000 0.5000 1
O O5 2 0.0000 0.5000 0.0000 1
]
|
0.0
|
Ricci_MP
|
U3O8
|
14.8983
|
15.1301
|
15.3355
|
15.5564
|
mp-698
|
1
|
794900539461764.5
|
1355932724565575.0
|
2176614974863216.8
|
3621094119588868.0
|
data_[U6O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.0148]
_cell_length_b [11.6054]
_cell_length_c [4.1603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [U3O8]
_chemical_formula_sum '[U6 O16]'
_cell_volume [338.6841]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.3187 0.0000 1
U U1 2 0.0000 0.0000 0.0000 1
O O2 8 0.1848 0.1471 0.0000 1
O O3 4 0.0000 0.3157 0.5000 1
O O4 2 0.0000 0.0000 0.5000 1
O O5 2 0.0000 0.5000 0.0000 1
]
|
0.0
|
Ricci_MP
|
U3O8
|
14.9003
|
15.1322
|
15.3378
|
15.5588
|
mp-700
|
0
|
1269984403171619.2
|
2171662892005557.5
|
2801264943073527.5
|
3413853361336231.5
|
data_[Ge4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.1422]
_cell_length_b [3.8780]
_cell_length_c [4.5499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GeSe]
_chemical_formula_sum '[Ge4 Se4]'
_cell_volume [196.5954]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 4 0.1250 0.2500 0.1173 1
Se Se1 4 0.1478 0.7500 0.4957 1
]
|
0.8946014557813601
|
Ricci_MP
|
GeSe
|
15.1038
|
15.3368
|
15.4474
|
15.5332
|
mp-700
|
1
|
2727856443663680.5
|
4654013791570900.0
|
6077288230863008.0
|
7413015762474010.0
|
data_[Ge4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.1422]
_cell_length_b [3.8780]
_cell_length_c [4.5499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [GeSe]
_chemical_formula_sum '[Ge4 Se4]'
_cell_volume [196.5954]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 4 0.1250 0.2500 0.1173 1
Se Se1 4 0.1478 0.7500 0.4957 1
]
|
0.8946014557813601
|
Ricci_MP
|
GeSe
|
15.4358
|
15.6678
|
15.7837
|
15.87
|
mp-702
|
0
|
2389079334201577.0
|
3897363944066472.0
|
5742142874058563.0
|
8638520014609826.0
|
data_[Ce1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8290]
_cell_length_b [3.8290]
_cell_length_c [3.8290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CeHg]
_chemical_formula_sum '[Ce1 Hg1]'
_cell_volume [56.1384]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Hg Hg1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CeHg
|
15.3782
|
15.5908
|
15.7591
|
15.9364
|
mp-702
|
1
|
2398862175587740.0
|
3913505703025281.5
|
5753994751667321.0
|
8645642350873912.0
|
data_[Ce1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8290]
_cell_length_b [3.8290]
_cell_length_c [3.8290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CeHg]
_chemical_formula_sum '[Ce1 Hg1]'
_cell_volume [56.1384]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Hg Hg1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CeHg
|
15.38
|
15.5926
|
15.76
|
15.9368
|
mp-706
|
0
|
1417667483576833.0
|
1552861617921781.0
|
1579213390087399.2
|
1560892643661400.2
|
data_[Hg4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8415]
_cell_length_b [3.8415]
_cell_length_c [11.0181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [HgF]
_chemical_formula_sum '[Hg4 F4]'
_cell_volume [162.5988]
_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 0.1171 1
F F1 4 0.0000 0.0000 0.3139 1
]
|
1.7915975133424
|
Ricci_MP
|
HgF
|
15.1516
|
15.1911
|
15.1984
|
15.1934
|
mp-706
|
1
|
379455643227211.5
|
881982779107756.6
|
1412620998400740.8
|
2158740298700104.0
|
data_[Hg4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8415]
_cell_length_b [3.8415]
_cell_length_c [11.0181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [HgF]
_chemical_formula_sum '[Hg4 F4]'
_cell_volume [162.5988]
_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 0.1171 1
F F1 4 0.0000 0.0000 0.3139 1
]
|
1.7915975133424
|
Ricci_MP
|
HgF
|
14.5792
|
14.9455
|
15.15
|
15.3342
|
mp-708
|
0
|
49752829649187.44
|
86226576719613.44
|
152070306671259.03
|
285106539772121.5
|
data_[La4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1964]
_cell_length_b [6.1964]
_cell_length_c [6.1964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LaAs]
_chemical_formula_sum '[La4 As4]'
_cell_volume [237.9135]
_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 0.0000 1
As As1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
LaAs
|
13.6968
|
13.9356
|
14.182
|
14.455
|
mp-708
|
1
|
266453843822140.9
|
453998026726870.0
|
476249966641573.75
|
286536343739619.75
|
data_[La4As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1964]
_cell_length_b [6.1964]
_cell_length_c [6.1964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LaAs]
_chemical_formula_sum '[La4 As4]'
_cell_volume [237.9135]
_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 0.0000 1
As As1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
LaAs
|
14.4256
|
14.6571
|
14.6778
|
14.4572
|
mp-710
|
0
|
518372022678.77313
|
384023685194.1724
|
316945539356.2848
|
2316789004740.47
|
data_[Sm4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8112]
_cell_length_b [5.8112]
_cell_length_c [5.8112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SmP]
_chemical_formula_sum '[Sm4 P4]'
_cell_volume [196.2400]
_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
P P1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SmP
|
11.7146
|
11.5844
|
11.501
|
12.3649
|
mp-710
|
1
|
341947389771.9185
|
2677553437720.3027
|
9533224700168.3
|
21956032419972.77
|
data_[Sm4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.8112]
_cell_length_b [5.8112]
_cell_length_c [5.8112]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SmP]
_chemical_formula_sum '[Sm4 P4]'
_cell_volume [196.2400]
_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
P P1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SmP
|
11.534
|
12.4277
|
12.9792
|
13.3416
|
mp-712
|
0
|
201055638149788.0
|
440616703623412.5
|
874163453999221.6
|
1814643162758099.2
|
data_[Y1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4791]
_cell_length_b [3.4791]
_cell_length_c [3.4791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YCu]
_chemical_formula_sum '[Y1 Cu1]'
_cell_volume [42.1105]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0000 0.0000 0.0000 1
Cu Cu1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
YCu
|
14.3033
|
14.6441
|
14.9416
|
15.2588
|
mp-712
|
1
|
215405552236566.88
|
450180913074776.0
|
887632631029234.1
|
1837107400237147.2
|
data_[Y1Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4791]
_cell_length_b [3.4791]
_cell_length_c [3.4791]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YCu]
_chemical_formula_sum '[Y1 Cu1]'
_cell_volume [42.1105]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.0000 0.0000 0.0000 1
Cu Cu1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
YCu
|
14.3333
|
14.6534
|
14.9482
|
15.2641
|
mp-713
|
0
|
657603133904135.2
|
1077194393147418.8
|
1356831696207296.8
|
1597131606447642.2
|
data_[K8As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.5613]
_cell_length_b [6.8035]
_cell_length_c [11.7616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KAs]
_chemical_formula_sum '[K8 As8]'
_cell_volume [525.0353]
_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 4 0.0996 0.6063 0.4191 1
K K1 4 0.1663 0.8520 0.7890 1
As As2 4 0.0929 0.0649 0.5331 1
As As3 4 0.1678 0.6805 0.1116 1
]
|
0.6694952827995101
|
Ricci_MP
|
KAs
|
14.818
|
15.0323
|
15.1325
|
15.2033
|
mp-713
|
1
|
331705347389457.3
|
783476241547219.5
|
1251955883623086.8
|
1808444900079155.2
|
data_[K8As8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [6.5613]
_cell_length_b [6.8035]
_cell_length_c [11.7616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [KAs]
_chemical_formula_sum '[K8 As8]'
_cell_volume [525.0353]
_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 4 0.0996 0.6063 0.4191 1
K K1 4 0.1663 0.8520 0.7890 1
As As2 4 0.0929 0.0649 0.5331 1
As As3 4 0.1678 0.6805 0.1116 1
]
|
0.6694952827995101
|
Ricci_MP
|
KAs
|
14.5208
|
14.894
|
15.0976
|
15.2573
|
mp-714
|
0
|
23041106432619.207
|
84677092869904.03
|
125440735093871.16
|
172711056973677.56
|
data_[Sr4Sn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6633]
_cell_length_b [17.6488]
_cell_length_c [7.2084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrSn4]
_chemical_formula_sum '[Sr4 Sn16]'
_cell_volume [593.2591]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.3878 0.2500 1
Sn Sn1 8 0.0000 0.1950 0.0456 1
Sn Sn2 4 0.0000 0.0000 0.0000 1
Sn Sn3 4 0.0000 0.4096 0.7500 1
]
|
0.0
|
Ricci_MP
|
SrSn4
|
13.3625
|
13.9278
|
14.0984
|
14.2373
|
mp-714
|
1
|
27017425418741.49
|
73700206790215.02
|
103410090316205.92
|
144542741922103.28
|
data_[Sr4Sn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.6633]
_cell_length_b [17.6488]
_cell_length_c [7.2084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrSn4]
_chemical_formula_sum '[Sr4 Sn16]'
_cell_volume [593.2591]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.3878 0.2500 1
Sn Sn1 8 0.0000 0.1950 0.0456 1
Sn Sn2 4 0.0000 0.0000 0.0000 1
Sn Sn3 4 0.0000 0.4096 0.7500 1
]
|
0.0
|
Ricci_MP
|
SrSn4
|
13.4316
|
13.8675
|
14.0146
|
14.16
|
mp-715
|
0
|
347440178142524.4
|
822900185019496.1
|
1288652302883077.2
|
1769170993535642.8
|
data_[Zr8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.4373]
_cell_length_b [7.4373]
_cell_length_c [7.4373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ZrIr2]
_chemical_formula_sum '[Zr8 Ir16]'
_cell_volume [411.3889]
_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
[
Zr Zr0 8 0.0000 0.0000 0.0000 1
Ir Ir1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
ZrIr2
|
14.5409
|
14.9153
|
15.1101
|
15.2478
|
mp-715
|
1
|
322933442550840.3
|
763719169101090.1
|
1199341066142276.2
|
1657748996445415.8
|
data_[Zr8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.4373]
_cell_length_b [7.4373]
_cell_length_c [7.4373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ZrIr2]
_chemical_formula_sum '[Zr8 Ir16]'
_cell_volume [411.3889]
_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
[
Zr Zr0 8 0.0000 0.0000 0.0000 1
Ir Ir1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
ZrIr2
|
14.5091
|
14.8829
|
15.0789
|
15.2195
|
mp-717
|
0
|
1230186263517530.8
|
1544987053290018.2
|
1662731009740848.8
|
1647936431269934.2
|
data_[B8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.8756]
_cell_length_b [4.6696]
_cell_length_c [4.1695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [B2O3]
_chemical_formula_sum '[B8 O12]'
_cell_volume [153.3378]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 8 0.1654 0.3418 0.0675 1
O O1 8 0.2111 0.3709 0.4169 1
O O2 4 0.0000 0.2594 0.0037 1
]
|
8.32389429431435
|
Ricci_MP
|
B2O3
|
15.09
|
15.1889
|
15.2208
|
15.2169
|
mp-717
|
1
|
534102686133340.3
|
1635675335998207.0
|
2793833316042001.0
|
3883140195878312.0
|
data_[B8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.8756]
_cell_length_b [4.6696]
_cell_length_c [4.1695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [B2O3]
_chemical_formula_sum '[B8 O12]'
_cell_volume [153.3378]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 8 0.1654 0.3418 0.0675 1
O O1 8 0.2111 0.3709 0.4169 1
O O2 4 0.0000 0.2594 0.0037 1
]
|
8.32389429431435
|
Ricci_MP
|
B2O3
|
14.7276
|
15.2137
|
15.4462
|
15.5892
|
mp-718
|
0
|
2066062333303024.0
|
3307204924122928.5
|
3454973208005133.0
|
2021894437200780.8
|
data_[Sn1Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0469]
_cell_length_b [4.0469]
_cell_length_c [4.0469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SnPd3]
_chemical_formula_sum '[Sn1 Pd3]'
_cell_volume [66.2755]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 1 0.0000 0.0000 0.0000 1
Pd Pd1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
SnPd3
|
15.3151
|
15.5195
|
15.5384
|
15.3058
|
mp-718
|
1
|
1538284834221817.2
|
2438059521096013.0
|
2427878567822417.0
|
1174685005392926.5
|
data_[Sn1Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0469]
_cell_length_b [4.0469]
_cell_length_c [4.0469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SnPd3]
_chemical_formula_sum '[Sn1 Pd3]'
_cell_volume [66.2755]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 1 0.0000 0.0000 0.0000 1
Pd Pd1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
SnPd3
|
15.187
|
15.387
|
15.3852
|
15.0699
|
mp-720
|
0
|
1776763639803992.0
|
1944025373849014.0
|
1950243207922940.0
|
1894541377427200.0
|
data_[Tl4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.3864]
_cell_length_b [5.8174]
_cell_length_c [5.2374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [TlF]
_chemical_formula_sum '[Tl4 F4]'
_cell_volume [194.5789]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2422 0.0022 0.2500 1
F F1 4 0.1426 0.5764 0.2500 1
]
|
3.19639881080683
|
Ricci_MP
|
TlF
|
15.2496
|
15.2887
|
15.2901
|
15.2775
|
mp-720
|
1
|
954645785689290.6
|
1894205410311762.8
|
2810752489856852.5
|
4044444644085636.0
|
data_[Tl4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pbcm]
_cell_length_a [6.3864]
_cell_length_b [5.8174]
_cell_length_c [5.2374]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [TlF]
_chemical_formula_sum '[Tl4 F4]'
_cell_volume [194.5789]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 4 0.2422 0.0022 0.2500 1
F F1 4 0.1426 0.5764 0.2500 1
]
|
3.19639881080683
|
Ricci_MP
|
TlF
|
14.9798
|
15.2774
|
15.4488
|
15.6069
|
mp-722
|
0
|
958184916331613.6
|
2077786348116306.0
|
3057291461539113.0
|
4177022155289609.5
|
data_[Pr12Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.0123]
_cell_length_b [9.0123]
_cell_length_c [9.0123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Pr3Se4]
_chemical_formula_sum '[Pr12 Se16]'
_cell_volume [731.9832]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 12 0.0000 0.2500 0.3750 1
Se Se1 16 0.0750 0.0750 0.0750 1
]
|
0.0
|
Ricci_MP
|
Pr3Se4
|
14.9814
|
15.3176
|
15.4853
|
15.6209
|
mp-722
|
1
|
900363224889487.0
|
1957016990155304.0
|
2891488571801275.0
|
3974039645807911.0
|
data_[Pr12Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.0123]
_cell_length_b [9.0123]
_cell_length_c [9.0123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Pr3Se4]
_chemical_formula_sum '[Pr12 Se16]'
_cell_volume [731.9832]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 12 0.0000 0.2500 0.3750 1
Se Se1 16 0.0750 0.0750 0.0750 1
]
|
0.0
|
Ricci_MP
|
Pr3Se4
|
14.9544
|
15.2916
|
15.4611
|
15.5992
|
mp-723
|
0
|
693542224059530.8
|
819881786514028.5
|
678217506938437.9
|
403699230271438.3
|
data_[Cr92C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.5522]
_cell_length_b [10.5522]
_cell_length_c [10.5522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cr23C6]
_chemical_formula_sum '[Cr92 C24]'
_cell_volume [1174.9888]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 48 0.0000 0.1697 0.1697 1
Cr Cr1 32 0.1189 0.1189 0.6189 1
Cr Cr2 8 0.2500 0.2500 0.2500 1
Cr Cr3 4 0.0000 0.0000 0.0000 1
C C4 24 0.0000 0.0000 0.2771 1
]
|
0.0
|
Ricci_MP
|
Cr23C6
|
14.8411
|
14.9138
|
14.8314
|
14.6061
|
mp-723
|
1
|
704310896318441.8
|
838770984624393.5
|
689193324352568.6
|
407187256205272.3
|
data_[Cr92C24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.5522]
_cell_length_b [10.5522]
_cell_length_c [10.5522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cr23C6]
_chemical_formula_sum '[Cr92 C24]'
_cell_volume [1174.9888]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 48 0.0000 0.1697 0.1697 1
Cr Cr1 32 0.1189 0.1189 0.6189 1
Cr Cr2 8 0.2500 0.2500 0.2500 1
Cr Cr3 4 0.0000 0.0000 0.0000 1
C C4 24 0.0000 0.0000 0.2771 1
]
|
0.0
|
Ricci_MP
|
Cr23C6
|
14.8478
|
14.9236
|
14.8383
|
14.6098
|
mp-725
|
0
|
51859018121678.16
|
107176819216298.08
|
164091152272208.9
|
302491379312198.1
|
data_[Rh2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.5576]
_cell_length_b [4.5576]
_cell_length_c [3.1320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [RhO2]
_chemical_formula_sum '[Rh2 O4]'
_cell_volume [65.0578]
_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
[
Rh Rh0 2 0.0000 0.0000 0.0000 1
O O1 4 0.1931 0.8069 0.5000 1
]
|
0.0
|
Ricci_MP
|
RhO2
|
13.7148
|
14.0301
|
14.2151
|
14.4807
|
mp-725
|
1
|
53716091092142.25
|
113184287102045.5
|
175958652497977.0
|
324340326728861.9
|
data_[Rh2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rh 2.2800 1.3500 0.7450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.5576]
_cell_length_b [4.5576]
_cell_length_c [3.1320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [RhO2]
_chemical_formula_sum '[Rh2 O4]'
_cell_volume [65.0578]
_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
[
Rh Rh0 2 0.0000 0.0000 0.0000 1
O O1 4 0.1931 0.8069 0.5000 1
]
|
0.0
|
Ricci_MP
|
RhO2
|
13.7301
|
14.0538
|
14.2454
|
14.511
|
mp-726
|
0
|
806012518484787.6
|
1040320125492219.4
|
1064943325143721.0
|
960593515483855.6
|
data_[Se8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [8.7129]
_cell_length_b [8.7129]
_cell_length_c [5.2031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [SeO2]
_chemical_formula_sum '[Se8 O16]'
_cell_volume [394.9889]
_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
[
Se Se0 8 0.1326 0.7872 0.5000 1
O O1 8 0.0539 0.1798 0.5000 1
O O2 8 0.1381 0.6381 0.2500 1
]
|
3.27890372667035
|
Ricci_MP
|
SeO2
|
14.9063
|
15.0172
|
15.0273
|
14.9825
|
mp-726
|
1
|
1199214177451939.5
|
1920470548266319.2
|
2276713798180970.5
|
2454136012471857.0
|
data_[Se8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [8.7129]
_cell_length_b [8.7129]
_cell_length_c [5.2031]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [SeO2]
_chemical_formula_sum '[Se8 O16]'
_cell_volume [394.9889]
_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
[
Se Se0 8 0.1326 0.7872 0.5000 1
O O1 8 0.0539 0.1798 0.5000 1
O O2 8 0.1381 0.6381 0.2500 1
]
|
3.27890372667035
|
Ricci_MP
|
SeO2
|
15.0789
|
15.2834
|
15.3573
|
15.3899
|
mp-728
|
0
|
189771738518073.0
|
472044199819344.06
|
923508107106526.0
|
1880698908854804.8
|
data_[Li2Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.2344]
_cell_length_b [4.2344]
_cell_length_c [2.7379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Li2Pd]
_chemical_formula_sum '[Li2 Pd1]'
_cell_volume [42.5149]
_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
[
Li Li0 2 0.3333 0.6667 0.5000 1
Pd Pd1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Li2Pd
|
14.2782
|
14.674
|
14.9654
|
15.2743
|
mp-728
|
1
|
192424409938854.0
|
471932011570184.25
|
922025374853749.6
|
1878622682485196.0
|
data_[Li2Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.2344]
_cell_length_b [4.2344]
_cell_length_c [2.7379]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Li2Pd]
_chemical_formula_sum '[Li2 Pd1]'
_cell_volume [42.5149]
_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
[
Li Li0 2 0.3333 0.6667 0.5000 1
Pd Pd1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Li2Pd
|
14.2843
|
14.6739
|
14.9647
|
15.2738
|
mp-729
|
0
|
62947342208278.6
|
234855554724660.1
|
508494425159938.8
|
1045857320421388.4
|
data_[Cr6Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.5188]
_cell_length_b [4.5188]
_cell_length_c [4.5188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Cr3Si]
_chemical_formula_sum '[Cr6 Si2]'
_cell_volume [92.2738]
_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 6 0.0000 0.5000 0.2500 1
Si Si1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cr3Si
|
13.799
|
14.3708
|
14.7063
|
15.0195
|
mp-729
|
1
|
69228202657960.84
|
245768600470174.0
|
517656930321515.4
|
1044971787103790.0
|
data_[Cr6Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.5188]
_cell_length_b [4.5188]
_cell_length_c [4.5188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Cr3Si]
_chemical_formula_sum '[Cr6 Si2]'
_cell_volume [92.2738]
_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 6 0.0000 0.5000 0.2500 1
Si Si1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cr3Si
|
13.8403
|
14.3905
|
14.714
|
15.0191
|
mp-730
|
0
|
2510986008603585.0
|
4213200218352298.5
|
5265955406344772.0
|
6157406155161263.0
|
data_[P8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.7548]
_cell_length_b [5.7548]
_cell_length_c [5.7548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [P2Pt]
_chemical_formula_sum '[P8 Pt4]'
_cell_volume [190.5838]
_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
[
P P0 8 0.1100 0.6100 0.8900 1
Pt Pt1 4 0.0000 0.0000 0.0000 1
]
|
1.06449573091127
|
Ricci_MP
|
P2Pt
|
15.3998
|
15.6246
|
15.7215
|
15.7894
|
mp-730
|
1
|
1230298134492924.5
|
2542049775496249.0
|
3392691699966615.5
|
3918854014508209.5
|
data_[P8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [5.7548]
_cell_length_b [5.7548]
_cell_length_c [5.7548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [P2Pt]
_chemical_formula_sum '[P8 Pt4]'
_cell_volume [190.5838]
_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
[
P P0 8 0.1100 0.6100 0.8900 1
Pt Pt1 4 0.0000 0.0000 0.0000 1
]
|
1.06449573091127
|
Ricci_MP
|
P2Pt
|
15.09
|
15.4052
|
15.5305
|
15.5932
|
mp-731
|
0
|
52667312476747.086
|
153158095094853.97
|
247805114684172.62
|
304155986082443.06
|
data_[Mg6Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.8971]
_cell_length_b [4.8971]
_cell_length_c [8.6389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Mg3Hg]
_chemical_formula_sum '[Mg6 Hg2]'
_cell_volume [179.4195]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.3333 0.6667 0.9212 1
Mg Mg1 2 0.0000 0.0000 0.2500 1
Hg Hg2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Mg3Hg
|
13.7215
|
14.1851
|
14.3941
|
14.4831
|
mp-731
|
1
|
46526695832968.59
|
138311876535257.92
|
226397880370898.16
|
285155078320797.3
|
data_[Mg6Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.8971]
_cell_length_b [4.8971]
_cell_length_c [8.6389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Mg3Hg]
_chemical_formula_sum '[Mg6 Hg2]'
_cell_volume [179.4195]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.3333 0.6667 0.9212 1
Mg Mg1 2 0.0000 0.0000 0.2500 1
Hg Hg2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Mg3Hg
|
13.6677
|
14.1409
|
14.3549
|
14.4551
|
mp-733
|
0
|
583680109424253.6
|
527514702913539.25
|
507781691454829.0
|
502897788276425.75
|
data_[Ge3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [5.0884]
_cell_length_b [5.0884]
_cell_length_c [5.7596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [GeO2]
_chemical_formula_sum '[Ge3 O6]'
_cell_volume [129.1446]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 3 0.0000 0.4554 0.6667 1
O O1 6 0.0999 0.7018 0.4251 1
]
|
3.2510936923654303
|
Ricci_MP
|
GeO2
|
14.7662
|
14.7222
|
14.7057
|
14.7015
|
mp-733
|
1
|
215135640847641.7
|
542899946443758.2
|
932112039900813.0
|
1528082703696081.8
|
data_[Ge3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [5.0884]
_cell_length_b [5.0884]
_cell_length_c [5.7596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [GeO2]
_chemical_formula_sum '[Ge3 O6]'
_cell_volume [129.1446]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ge Ge0 3 0.0000 0.4554 0.6667 1
O O1 6 0.0999 0.7018 0.4251 1
]
|
3.2510936923654303
|
Ricci_MP
|
GeO2
|
14.3327
|
14.7347
|
14.9695
|
15.1841
|
mp-736
|
0
|
998430425449959.4
|
1719314201191663.8
|
2329852537582918.0
|
3057427524016133.0
|
data_[Li6P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2359]
_cell_length_b [4.2359]
_cell_length_c [7.5707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Li3P]
_chemical_formula_sum '[Li6 P2]'
_cell_volume [117.6388]
_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 0.5841 1
Li Li1 2 0.0000 0.0000 0.2500 1
P P2 2 0.3333 0.6667 0.2500 1
]
|
0.7411020394271
|
Ricci_MP
|
Li3P
|
14.9993
|
15.2354
|
15.3673
|
15.4854
|
mp-736
|
1
|
381968058063289.25
|
948253964919266.4
|
1586108539464044.8
|
2521394619039392.5
|
data_[Li6P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2359]
_cell_length_b [4.2359]
_cell_length_c [7.5707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Li3P]
_chemical_formula_sum '[Li6 P2]'
_cell_volume [117.6388]
_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 0.5841 1
Li Li1 2 0.0000 0.0000 0.2500 1
P P2 2 0.3333 0.6667 0.2500 1
]
|
0.7411020394271
|
Ricci_MP
|
Li3P
|
14.582
|
14.9769
|
15.2003
|
15.4016
|
mp-738
|
0
|
262817085637.17188
|
13838731338327.98
|
50615544053372.35
|
118028683110991.16
|
data_[Sb8Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.7910]
_cell_length_b [6.7910]
_cell_length_c [6.7910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Sb2Au]
_chemical_formula_sum '[Sb8 Au4]'
_cell_volume [313.1817]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 8 0.1238 0.6238 0.8762 1
Au Au1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sb2Au
|
11.4197
|
13.1411
|
13.7043
|
14.072
|
mp-738
|
1
|
862987229129.8475
|
18357430001041.23
|
72325443801977.75
|
166290997388866.66
|
data_[Sb8Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.7910]
_cell_length_b [6.7910]
_cell_length_c [6.7910]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Sb2Au]
_chemical_formula_sum '[Sb8 Au4]'
_cell_volume [313.1817]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 8 0.1238 0.6238 0.8762 1
Au Au1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Sb2Au
|
11.936
|
13.2638
|
13.8593
|
14.2209
|
mp-739
|
0
|
102946477376495.77
|
243288127094451.5
|
394915389079323.75
|
744374007851755.5
|
data_[Ti4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4960]
_cell_length_b [3.4960]
_cell_length_c [11.7253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TiP]
_chemical_formula_sum '[Ti4 P4]'
_cell_volume [124.1045]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.3333 0.6667 0.3837 1
P P1 2 0.0000 0.0000 0.0000 1
P P2 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
TiP
|
14.0126
|
14.3861
|
14.5965
|
14.8718
|
mp-739
|
1
|
112947547764899.69
|
263286795677531.6
|
414714024225156.5
|
763244837102469.1
|
data_[Ti4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.4960]
_cell_length_b [3.4960]
_cell_length_c [11.7253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TiP]
_chemical_formula_sum '[Ti4 P4]'
_cell_volume [124.1045]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.3333 0.6667 0.3837 1
P P1 2 0.0000 0.0000 0.0000 1
P P2 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
TiP
|
14.0529
|
14.4204
|
14.6177
|
14.8827
|
mp-740
|
0
|
137508897671430.12
|
208735924058939.6
|
392332259028589.0
|
757490943417091.0
|
data_[Nd4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3904]
_cell_length_b [27.5224]
_cell_length_c [4.3953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NdTe3]
_chemical_formula_sum '[Nd4 Te12]'
_cell_volume [531.1039]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.3279 0.7500 1
Te Te1 4 0.0000 0.0785 0.2500 1
Te Te2 4 0.0000 0.2073 0.7500 1
Te Te3 4 0.0000 0.4215 0.2500 1
]
|
0.0
|
Ricci_MP
|
NdTe3
|
14.1383
|
14.3196
|
14.5937
|
14.8794
|
mp-740
|
1
|
16919571089004.42
|
140250630334738.0
|
343686303978237.8
|
687484207330544.1
|
data_[Nd4Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3904]
_cell_length_b [27.5224]
_cell_length_c [4.3953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NdTe3]
_chemical_formula_sum '[Nd4 Te12]'
_cell_volume [531.1039]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.3279 0.7500 1
Te Te1 4 0.0000 0.0785 0.2500 1
Te Te2 4 0.0000 0.2073 0.7500 1
Te Te3 4 0.0000 0.4215 0.2500 1
]
|
0.0
|
Ricci_MP
|
NdTe3
|
13.2284
|
14.1469
|
14.5362
|
14.8373
|
mp-741
|
0
|
1434048945895822.0
|
2276578374214848.0
|
2706643782507387.5
|
2919961558223392.5
|
data_[Hf4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5564]
_cell_length_b [3.3336]
_cell_length_c [6.5050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfO2]
_chemical_formula_sum '[Hf4 O8]'
_cell_volume [120.4906]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.2487 0.7500 0.8921 1
O O1 4 0.0208 0.2500 0.6585 1
O O2 4 0.1395 0.2500 0.0766 1
]
|
3.3933003844177905
|
Ricci_MP
|
HfO2
|
15.1566
|
15.3573
|
15.4324
|
15.4654
|
mp-741
|
1
|
498187486476484.5
|
975512830765249.2
|
1403624923362690.2
|
1939215864838031.2
|
data_[Hf4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5564]
_cell_length_b [3.3336]
_cell_length_c [6.5050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HfO2]
_chemical_formula_sum '[Hf4 O8]'
_cell_volume [120.4906]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.2487 0.7500 0.8921 1
O O1 4 0.0208 0.2500 0.6585 1
O O2 4 0.1395 0.2500 0.0766 1
]
|
3.3933003844177905
|
Ricci_MP
|
HfO2
|
14.6974
|
14.9892
|
15.1473
|
15.2876
|
mp-744
|
0
|
583826325044.4622
|
5125156467294.814
|
12375499237850.162
|
28557541986327.23
|
data_[Ho4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6403]
_cell_length_b [5.6403]
_cell_length_c [5.6403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HoP]
_chemical_formula_sum '[Ho4 P4]'
_cell_volume [179.4373]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
HoP
|
11.7663
|
12.7097
|
13.0926
|
13.4557
|
mp-744
|
1
|
7959287932094.574
|
18415071246816.97
|
42315839578026.84
|
96833378967435.98
|
data_[Ho4P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6403]
_cell_length_b [5.6403]
_cell_length_c [5.6403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HoP]
_chemical_formula_sum '[Ho4 P4]'
_cell_volume [179.4373]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.0000 0.0000 1
P P1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
HoP
|
12.9009
|
13.2652
|
13.6265
|
13.986
|
mp-746
|
0
|
75543607296519.86
|
77139217200426.3
|
56708625619083.01
|
83786365557641.17
|
data_[Sr20Si12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.0780]
_cell_length_b [8.0780]
_cell_length_c [15.8735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Sr5Si3]
_chemical_formula_sum '[Sr20 Si12]'
_cell_volume [1035.8186]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 16 0.1800 0.3200 0.3590 1
Sr Sr1 4 0.0000 0.0000 0.0000 1
Si Si2 8 0.1077 0.3923 0.0000 1
Si Si3 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Sr5Si3
|
13.8782
|
13.8873
|
13.7536
|
13.9232
|
mp-746
|
1
|
91341787701755.77
|
106396256128851.77
|
85155669768727.27
|
109564911043057.69
|
data_[Sr20Si12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.0780]
_cell_length_b [8.0780]
_cell_length_c [15.8735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Sr5Si3]
_chemical_formula_sum '[Sr20 Si12]'
_cell_volume [1035.8186]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 16 0.1800 0.3200 0.3590 1
Sr Sr1 4 0.0000 0.0000 0.0000 1
Si Si2 8 0.1077 0.3923 0.0000 1
Si Si3 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Sr5Si3
|
13.9607
|
14.0269
|
13.9302
|
14.0397
|
mp-747
|
0
|
228626086841728.4
|
547660205147011.8
|
735112755176576.0
|
662174097985846.1
|
data_[Ba8Pt16]
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 [Fd-3m]
_cell_length_a [8.0824]
_cell_length_b [8.0824]
_cell_length_c [8.0824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [BaPt2]
_chemical_formula_sum '[Ba8 Pt16]'
_cell_volume [527.9773]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.0000 0.0000 1
Pt Pt1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
BaPt2
|
14.3591
|
14.7385
|
14.8664
|
14.821
|
mp-747
|
1
|
226948575898289.9
|
544684348646117.8
|
735069529414916.0
|
670551432450150.0
|
data_[Ba8Pt16]
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 [Fd-3m]
_cell_length_a [8.0824]
_cell_length_b [8.0824]
_cell_length_c [8.0824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [BaPt2]
_chemical_formula_sum '[Ba8 Pt16]'
_cell_volume [527.9773]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.0000 0.0000 1
Pt Pt1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
BaPt2
|
14.3559
|
14.7361
|
14.8663
|
14.8264
|
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