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-1201
|
0
|
2024787572260164.8
|
3431053866624373.0
|
4508794455642759.0
|
4566103235824517.0
|
data_[Sb6Te9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3328]
_cell_length_b [4.3328]
_cell_length_c [31.3489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sb2Te3]
_chemical_formula_sum '[Sb6 Te9]'
_cell_volume [509.6802]
_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
[
Sb Sb0 6 0.0000 0.0000 0.3967 1
Te Te1 6 0.0000 0.0000 0.2154 1
Te Te2 3 0.0000 0.0000 0.0000 1
]
|
0.15499604246656
|
Ricci_MP
|
Sb2Te3
|
15.3064
|
15.5354
|
15.6541
|
15.6595
|
mp-1201
|
1
|
1026802524172618.4
|
3067615903832860.0
|
5317242972647181.0
|
7219209152742630.0
|
data_[Sb6Te9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.3328]
_cell_length_b [4.3328]
_cell_length_c [31.3489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Sb2Te3]
_chemical_formula_sum '[Sb6 Te9]'
_cell_volume [509.6802]
_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
[
Sb Sb0 6 0.0000 0.0000 0.3967 1
Te Te1 6 0.0000 0.0000 0.2154 1
Te Te2 3 0.0000 0.0000 0.0000 1
]
|
0.15499604246656
|
Ricci_MP
|
Sb2Te3
|
15.0115
|
15.4868
|
15.7257
|
15.8585
|
mp-1203
|
0
|
485064017435420.8
|
1054924823634930.0
|
1447162733242616.2
|
1703678635984500.8
|
data_[Ti10O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3411]
_cell_length_b [4.1737]
_cell_length_c [5.8459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3103]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiO]
_chemical_formula_sum '[Ti10 O10]'
_cell_volume [217.5909]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1495 0.5000 0.3255 1
Ti Ti1 4 0.1626 0.5000 0.8276 1
Ti Ti2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1710 0.0000 0.3434 1
O O4 4 0.1718 0.0000 0.8314 1
O O5 2 0.0000 0.5000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TiO
|
14.6858
|
15.0232
|
15.1605
|
15.2314
|
mp-1203
|
1
|
470237963012423.8
|
1019914973048651.0
|
1410765293314439.0
|
1686814224713590.0
|
data_[Ti10O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.3411]
_cell_length_b [4.1737]
_cell_length_c [5.8459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3103]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiO]
_chemical_formula_sum '[Ti10 O10]'
_cell_volume [217.5909]
_cell_formula_units_Z [10]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.1495 0.5000 0.3255 1
Ti Ti1 4 0.1626 0.5000 0.8276 1
Ti Ti2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1710 0.0000 0.3434 1
O O4 4 0.1718 0.0000 0.8314 1
O O5 2 0.0000 0.5000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TiO
|
14.6723
|
15.0086
|
15.1495
|
15.2271
|
mp-1207
|
0
|
296238995206247.6
|
276291090509246.6
|
167833414182390.34
|
40679311603050.17
|
data_[Nd8Fe16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.4443]
_cell_length_b [7.4443]
_cell_length_c [7.4443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NdFe2]
_chemical_formula_sum '[Nd8 Fe16]'
_cell_volume [412.5522]
_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
[
Nd Nd0 8 0.0000 0.0000 0.5000 1
Fe Fe1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
NdFe2
|
14.4716
|
14.4414
|
14.2249
|
13.6094
|
mp-1207
|
1
|
286165380032769.6
|
267999252116437.3
|
163549565942381.62
|
39440370668203.59
|
data_[Nd8Fe16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.4443]
_cell_length_b [7.4443]
_cell_length_c [7.4443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NdFe2]
_chemical_formula_sum '[Nd8 Fe16]'
_cell_volume [412.5522]
_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
[
Nd Nd0 8 0.0000 0.0000 0.5000 1
Fe Fe1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
NdFe2
|
14.4566
|
14.4281
|
14.2136
|
13.5959
|
mp-1208
|
0
|
42573704244834.1
|
128194212878289.36
|
292425763112432.75
|
793926939709767.0
|
data_[Er8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.8220]
_cell_length_b [7.8220]
_cell_length_c [7.8220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ErAl2]
_chemical_formula_sum '[Er8 Al16]'
_cell_volume [478.5707]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.0000 0.0000 0.0000 1
Al Al1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
ErAl2
|
13.6291
|
14.1079
|
14.466
|
14.8998
|
mp-1208
|
1
|
36852638204314.39
|
117855123070725.88
|
279376146157305.03
|
776260253550323.4
|
data_[Er8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.8220]
_cell_length_b [7.8220]
_cell_length_c [7.8220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [ErAl2]
_chemical_formula_sum '[Er8 Al16]'
_cell_volume [478.5707]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 8 0.0000 0.0000 0.0000 1
Al Al1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
ErAl2
|
13.5665
|
14.0713
|
14.4462
|
14.89
|
mp-1210
|
0
|
355297281283304.3
|
342352397539155.6
|
422908954716742.7
|
442970422747812.56
|
data_[Th1Cd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.1501]
_cell_length_b [5.1501]
_cell_length_c [3.3780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ThCd2]
_chemical_formula_sum '[Th1 Cd2]'
_cell_volume [77.5933]
_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
Cd Cd1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
ThCd2
|
14.5506
|
14.5345
|
14.6262
|
14.6464
|
mp-1210
|
1
|
402397011053195.25
|
375388643938450.0
|
466230024626984.7
|
496125428991792.7
|
data_[Th1Cd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.1501]
_cell_length_b [5.1501]
_cell_length_c [3.3780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ThCd2]
_chemical_formula_sum '[Th1 Cd2]'
_cell_volume [77.5933]
_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
Cd Cd1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
ThCd2
|
14.6047
|
14.5745
|
14.6686
|
14.6956
|
mp-1213
|
0
|
1113813943059429.0
|
2896757248436244.0
|
4044103470972794.5
|
4017335523608184.0
|
data_[Nd1Sb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.1095]
_cell_length_b [4.1095]
_cell_length_c [3.4508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NdSb]
_chemical_formula_sum '[Nd1 Sb1]'
_cell_volume [58.2766]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.0000 0.0000 0.0000 1
Sb Sb1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NdSb
|
15.0468
|
15.4619
|
15.6068
|
15.6039
|
mp-1213
|
1
|
1120257282766414.0
|
2953849377525990.5
|
4013761994237977.5
|
3820831724034794.5
|
data_[Nd1Sb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.1095]
_cell_length_b [4.1095]
_cell_length_c [3.4508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NdSb]
_chemical_formula_sum '[Nd1 Sb1]'
_cell_volume [58.2766]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.0000 0.0000 0.0000 1
Sb Sb1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NdSb
|
15.0493
|
15.4704
|
15.6036
|
15.5822
|
mp-1214
|
0
|
6546110240319.425
|
7311669440718.786
|
28034350412106.297
|
86468758502568.8
|
data_[V2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1554]
_cell_length_b [3.1554]
_cell_length_c [6.4554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [VS]
_chemical_formula_sum '[V2 S2]'
_cell_volume [55.6641]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.3333 0.6667 0.2500 1
S S1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
VS
|
12.816
|
12.864
|
13.4477
|
13.9369
|
mp-1214
|
1
|
4899859324337.696
|
7864298488028.665
|
30598923929509.832
|
88520118939176.33
|
data_[V2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.1554]
_cell_length_b [3.1554]
_cell_length_c [6.4554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [VS]
_chemical_formula_sum '[V2 S2]'
_cell_volume [55.6641]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.3333 0.6667 0.2500 1
S S1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
VS
|
12.6902
|
12.8957
|
13.4857
|
13.947
|
mp-1215
|
0
|
221179514678943.72
|
655987667668730.5
|
1303582668831903.2
|
2526318868259473.0
|
data_[Ti2O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [2.9828]
_cell_length_b [2.9828]
_cell_length_c [4.8035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ti2O]
_chemical_formula_sum '[Ti2 O1]'
_cell_volume [37.0119]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.3333 0.6667 0.7330 1
O O1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ti2O
|
14.3447
|
14.8169
|
15.1151
|
15.4025
|
mp-1215
|
1
|
217353622669384.03
|
650545520944157.8
|
1299619190914971.5
|
2532593264167852.0
|
data_[Ti2O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [2.9828]
_cell_length_b [2.9828]
_cell_length_c [4.8035]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ti2O]
_chemical_formula_sum '[Ti2 O1]'
_cell_volume [37.0119]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.3333 0.6667 0.7330 1
O O1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ti2O
|
14.3372
|
14.8133
|
15.1138
|
15.4036
|
mp-1216
|
0
|
1836199764546707.2
|
3134483427227134.5
|
4198120181180429.5
|
5107477358490867.0
|
data_[Yb4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.7491]
_cell_length_b [4.7491]
_cell_length_c [4.7491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbO]
_chemical_formula_sum '[Yb4 O4]'
_cell_volume [107.1083]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.0000 0.0000 0.0000 1
O O1 4 0.0000 0.0000 0.5000 1
]
|
3.47279844236478
|
Ricci_MP
|
YbO
|
15.2639
|
15.4962
|
15.6231
|
15.7082
|
mp-1216
|
1
|
1075810415716585.0
|
2110644926568022.0
|
3046105785647339.5
|
4258771756521246.5
|
data_[Yb4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.7491]
_cell_length_b [4.7491]
_cell_length_c [4.7491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbO]
_chemical_formula_sum '[Yb4 O4]'
_cell_volume [107.1083]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.0000 0.0000 0.0000 1
O O1 4 0.0000 0.0000 0.5000 1
]
|
3.47279844236478
|
Ricci_MP
|
YbO
|
15.0317
|
15.3244
|
15.4837
|
15.6293
|
mp-1217
|
0
|
1484418251724441.0
|
1714365919555695.0
|
1811889322704614.8
|
1788501432912121.0
|
data_[K32Si32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [12.6996]
_cell_length_b [12.6996]
_cell_length_c [12.6996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [KSi]
_chemical_formula_sum '[K32 Si32]'
_cell_volume [2048.1807]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 24 0.0664 0.3373 0.1401 1
K K1 8 0.1663 0.1663 0.8337 1
Si Si2 24 0.0623 0.3170 0.4265 1
Si Si3 8 0.0678 0.0678 0.0678 1
]
|
1.26190071512364
|
Ricci_MP
|
KSi
|
15.1716
|
15.2341
|
15.2581
|
15.2525
|
mp-1217
|
1
|
1195465121996751.8
|
1241899011970066.0
|
1196542282679310.8
|
1124670602476549.4
|
data_[K32Si32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [12.6996]
_cell_length_b [12.6996]
_cell_length_c [12.6996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [KSi]
_chemical_formula_sum '[K32 Si32]'
_cell_volume [2048.1807]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 24 0.0664 0.3373 0.1401 1
K K1 8 0.1663 0.1663 0.8337 1
Si Si2 24 0.0623 0.3170 0.4265 1
Si Si3 8 0.0678 0.0678 0.0678 1
]
|
1.26190071512364
|
Ricci_MP
|
KSi
|
15.0775
|
15.0941
|
15.0779
|
15.051
|
mp-1219
|
0
|
257852224895216.25
|
672415374509670.0
|
1180088994902113.2
|
1809425921627998.8
|
data_[Ba1Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.4804]
_cell_length_b [4.4804]
_cell_length_c [5.1103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [BaGa2]
_chemical_formula_sum '[Ba1 Ga2]'
_cell_volume [88.8386]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
BaGa2
|
14.4114
|
14.8276
|
15.0719
|
15.2575
|
mp-1219
|
1
|
269291902150500.4
|
659681823430984.6
|
1153286814790437.2
|
1783669235456610.8
|
data_[Ba1Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.4804]
_cell_length_b [4.4804]
_cell_length_c [5.1103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [BaGa2]
_chemical_formula_sum '[Ba1 Ga2]'
_cell_volume [88.8386]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.0000 1
Ga Ga1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
BaGa2
|
14.4302
|
14.8193
|
15.0619
|
15.2513
|
mp-1220
|
0
|
6327448497706.923
|
36269524447357.19
|
63684411874204.25
|
103435243494576.84
|
data_[Be20Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1195]
_cell_length_b [6.1195]
_cell_length_c [6.1195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Be5Au]
_chemical_formula_sum '[Be20 Au4]'
_cell_volume [229.1652]
_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
[
Be Be0 16 0.1246 0.1246 0.6246 1
Be Be1 4 0.2500 0.2500 0.2500 1
Au Au2 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Be5Au
|
12.8012
|
13.5595
|
13.804
|
14.0147
|
mp-1220
|
1
|
3603420270447.899
|
25879902952055.33
|
47198891301220.03
|
77174411239238.1
|
data_[Be20Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.1195]
_cell_length_b [6.1195]
_cell_length_c [6.1195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Be5Au]
_chemical_formula_sum '[Be20 Au4]'
_cell_volume [229.1652]
_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
[
Be Be0 16 0.1246 0.1246 0.6246 1
Be Be1 4 0.2500 0.2500 0.2500 1
Au Au2 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Be5Au
|
12.5567
|
13.413
|
13.6739
|
13.8875
|
mp-1221
|
0
|
1838957890202856.0
|
3647819392704341.0
|
5324008834009771.0
|
6722748365222185.0
|
data_[V6Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.7661]
_cell_length_b [4.7661]
_cell_length_c [4.7661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [V3Ge]
_chemical_formula_sum '[V6 Ge2]'
_cell_volume [108.2636]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 6 0.0000 0.5000 0.2500 1
Ge Ge1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
V3Ge
|
15.2646
|
15.562
|
15.7262
|
15.8275
|
mp-1221
|
1
|
1845511595275675.2
|
3666657707887968.0
|
5351920827297832.0
|
6747323140744019.0
|
data_[V6Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.7661]
_cell_length_b [4.7661]
_cell_length_c [4.7661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [V3Ge]
_chemical_formula_sum '[V6 Ge2]'
_cell_volume [108.2636]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 6 0.0000 0.5000 0.2500 1
Ge Ge1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
V3Ge
|
15.2661
|
15.5643
|
15.7285
|
15.8291
|
mp-1222
|
0
|
1120136826551555.6
|
1802930892473268.8
|
1926689938815437.5
|
1601103719006891.0
|
data_[Cr3Si6]
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 [P6_222]
_cell_length_a [4.4105]
_cell_length_b [4.4105]
_cell_length_c [6.3708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [CrSi2]
_chemical_formula_sum '[Cr3 Si6]'
_cell_volume [107.3237]
_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
[
Cr Cr0 3 0.0000 0.5000 0.1667 1
Si Si1 6 0.1662 0.3323 0.5000 1
]
|
0.38630641096849
|
Ricci_MP
|
CrSi2
|
15.0493
|
15.256
|
15.2848
|
15.2044
|
mp-1222
|
1
|
1036999695061850.0
|
1533099082384817.8
|
1299067782162165.8
|
939314602983454.6
|
data_[Cr3Si6]
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 [P6_222]
_cell_length_a [4.4105]
_cell_length_b [4.4105]
_cell_length_c [6.3708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [CrSi2]
_chemical_formula_sum '[Cr3 Si6]'
_cell_volume [107.3237]
_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
[
Cr Cr0 3 0.0000 0.5000 0.1667 1
Si Si1 6 0.1662 0.3323 0.5000 1
]
|
0.38630641096849
|
Ricci_MP
|
CrSi2
|
15.0158
|
15.1856
|
15.1136
|
14.9728
|
mp-1223
|
0
|
26839125732112.426
|
17789764385193.32
|
5939416501239.628
|
862068303451.0614
|
data_[La16Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.7173]
_cell_length_b [9.7173]
_cell_length_c [9.7173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [La4Sb3]
_chemical_formula_sum '[La16 Sb12]'
_cell_volume [917.5548]
_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 16 0.0710 0.4290 0.5710 1
Sb Sb1 12 0.0000 0.2500 0.8750 1
]
|
0.0
|
Ricci_MP
|
La4Sb3
|
13.4288
|
13.2502
|
12.7737
|
11.9355
|
mp-1223
|
1
|
37344768049450.78
|
29111207375218.0
|
13500175784751.787
|
107731727606.3777
|
data_[La16Sb12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.7173]
_cell_length_b [9.7173]
_cell_length_c [9.7173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [La4Sb3]
_chemical_formula_sum '[La16 Sb12]'
_cell_volume [917.5548]
_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 16 0.0710 0.4290 0.5710 1
Sb Sb1 12 0.0000 0.2500 0.8750 1
]
|
0.0
|
Ricci_MP
|
La4Sb3
|
13.5722
|
13.4641
|
13.1303
|
11.0323
|
mp-1224
|
0
|
1548590579075834.8
|
2078341493108057.5
|
2343908132850505.0
|
2465035969083302.5
|
data_[Hg4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.7397]
_cell_length_b [5.7966]
_cell_length_c [3.7389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HgO]
_chemical_formula_sum '[Hg4 O4]'
_cell_volume [146.0667]
_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 0.1153 0.2500 0.2429 1
O O1 4 0.1378 0.7500 0.0690 1
]
|
1.19109669431992
|
Ricci_MP
|
HgO
|
15.1899
|
15.3177
|
15.3699
|
15.3918
|
mp-1224
|
1
|
958079360321147.0
|
1523554608979768.2
|
1996790624620766.8
|
2582417170892603.5
|
data_[Hg4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.7397]
_cell_length_b [5.7966]
_cell_length_c [3.7389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HgO]
_chemical_formula_sum '[Hg4 O4]'
_cell_volume [146.0667]
_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 0.1153 0.2500 0.2429 1
O O1 4 0.1378 0.7500 0.0690 1
]
|
1.19109669431992
|
Ricci_MP
|
HgO
|
14.9814
|
15.1829
|
15.3003
|
15.412
|
mp-1229
|
0
|
275814868334380.1
|
507077078184702.0
|
705121387798816.8
|
1010302802851435.6
|
data_[Cu2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.3000]
_cell_length_b [4.6132]
_cell_length_c [5.4231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuF2]
_chemical_formula_sum '[Cu2 F4]'
_cell_volume [70.9372]
_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
[
Cu Cu0 2 0.0000 0.0000 0.0000 1
F F1 4 0.2688 0.2003 0.7958 1
]
|
0.0
|
Ricci_MP
|
CuF2
|
14.4406
|
14.7051
|
14.8483
|
15.0045
|
mp-1229
|
1
|
266334493682104.84
|
494590836007516.8
|
694596090510400.0
|
1007889341436078.8
|
data_[Cu2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.3000]
_cell_length_b [4.6132]
_cell_length_c [5.4231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CuF2]
_chemical_formula_sum '[Cu2 F4]'
_cell_volume [70.9372]
_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
[
Cu Cu0 2 0.0000 0.0000 0.0000 1
F F1 4 0.2688 0.2003 0.7958 1
]
|
0.0
|
Ricci_MP
|
CuF2
|
14.4254
|
14.6942
|
14.8417
|
15.0034
|
mp-1231
|
0
|
322105352366875.75
|
964561175051568.4
|
2019949513324823.2
|
4080476892241897.5
|
data_[Cr6Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.5972]
_cell_length_b [4.5972]
_cell_length_c [4.5972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Cr3Ga]
_chemical_formula_sum '[Cr6 Ga2]'
_cell_volume [97.1609]
_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
Ga Ga1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cr3Ga
|
14.508
|
14.9843
|
15.3053
|
15.6107
|
mp-1231
|
1
|
320762824918213.25
|
956010290731417.6
|
2001582428199698.0
|
4050654141626745.5
|
data_[Cr6Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.5972]
_cell_length_b [4.5972]
_cell_length_c [4.5972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Cr3Ga]
_chemical_formula_sum '[Cr6 Ga2]'
_cell_volume [97.1609]
_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
Ga Ga1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cr3Ga
|
14.5062
|
14.9805
|
15.3014
|
15.6075
|
mp-1232
|
0
|
31104115897552.98
|
91342725590678.92
|
141475475906166.53
|
159081394286509.88
|
data_[Mo6Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.0215]
_cell_length_b [5.0215]
_cell_length_c [5.0215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Mo3Pt]
_chemical_formula_sum '[Mo6 Pt2]'
_cell_volume [126.6162]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 6 0.0000 0.5000 0.2500 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Mo3Pt
|
13.4928
|
13.9607
|
14.1507
|
14.2016
|
mp-1232
|
1
|
29753551587163.707
|
90467093850499.6
|
138320801888422.36
|
155183772364055.84
|
data_[Mo6Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.0215]
_cell_length_b [5.0215]
_cell_length_c [5.0215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Mo3Pt]
_chemical_formula_sum '[Mo6 Pt2]'
_cell_volume [126.6162]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 6 0.0000 0.5000 0.2500 1
Pt Pt1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Mo3Pt
|
13.4735
|
13.9565
|
14.1409
|
14.1908
|
mp-1233
|
0
|
83827023953547.7
|
188265973489458.1
|
277854693292980.4
|
353171855983078.25
|
data_[Cu24Sn20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0934]
_cell_length_b [7.4321]
_cell_length_c [9.8596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8382]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu6Sn5]
_chemical_formula_sum '[Cu24 Sn20]'
_cell_volume [803.2425]
_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
[
Cu Cu0 8 0.1011 0.4725 0.2024 1
Cu Cu1 8 0.1935 0.0045 0.8899 1
Cu Cu2 4 0.0000 0.0000 0.0000 1
Cu Cu3 4 0.0000 0.1597 0.2500 1
Sn Sn4 8 0.1090 0.3373 0.4704 1
Sn Sn5 8 0.2138 0.1550 0.1422 1
Sn Sn6 4 0.0000 0.2003 0.7500 1
]
|
0.0
|
Ricci_MP
|
Cu6Sn5
|
13.9234
|
14.2748
|
14.4438
|
14.548
|
mp-1233
|
1
|
83386906486254.92
|
190509831837983.12
|
274402658969490.8
|
341417757658362.0
|
data_[Cu24Sn20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0934]
_cell_length_b [7.4321]
_cell_length_c [9.8596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8382]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu6Sn5]
_chemical_formula_sum '[Cu24 Sn20]'
_cell_volume [803.2425]
_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
[
Cu Cu0 8 0.1011 0.4725 0.2024 1
Cu Cu1 8 0.1935 0.0045 0.8899 1
Cu Cu2 4 0.0000 0.0000 0.0000 1
Cu Cu3 4 0.0000 0.1597 0.2500 1
Sn Sn4 8 0.1090 0.3373 0.4704 1
Sn Sn5 8 0.2138 0.1550 0.1422 1
Sn Sn6 4 0.0000 0.2003 0.7500 1
]
|
0.0
|
Ricci_MP
|
Cu6Sn5
|
13.9211
|
14.2799
|
14.4384
|
14.5333
|
mp-1234
|
0
|
56339479154356.54
|
113972190271425.95
|
222743469051542.6
|
562210083926268.7
|
data_[Lu8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7622]
_cell_length_b [7.7622]
_cell_length_c [7.7622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LuAl2]
_chemical_formula_sum '[Lu8 Al16]'
_cell_volume [467.6952]
_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
[
Lu Lu0 8 0.0000 0.0000 0.5000 1
Al Al1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
LuAl2
|
13.7508
|
14.0568
|
14.3478
|
14.7499
|
mp-1234
|
1
|
51084378943225.31
|
107429022523430.94
|
215775347844383.0
|
554967289992753.3
|
data_[Lu8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7622]
_cell_length_b [7.7622]
_cell_length_c [7.7622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LuAl2]
_chemical_formula_sum '[Lu8 Al16]'
_cell_volume [467.6952]
_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
[
Lu Lu0 8 0.0000 0.0000 0.5000 1
Al Al1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
LuAl2
|
13.7083
|
14.0311
|
14.334
|
14.7443
|
mp-1236
|
0
|
14551389825512.885
|
112463608529395.94
|
238191701003632.4
|
488078759672352.8
|
data_[Nd1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7631]
_cell_length_b [3.7631]
_cell_length_c [3.7631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NdAg]
_chemical_formula_sum '[Nd1 Ag1]'
_cell_volume [53.2878]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.5000 0.5000 0.5000 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
NdAg
|
13.1629
|
14.051
|
14.3769
|
14.6885
|
mp-1236
|
1
|
13347742710882.742
|
107727479968684.94
|
230807867378238.03
|
480856047367979.3
|
data_[Nd1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7631]
_cell_length_b [3.7631]
_cell_length_c [3.7631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NdAg]
_chemical_formula_sum '[Nd1 Ag1]'
_cell_volume [53.2878]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.5000 0.5000 0.5000 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
NdAg
|
13.1254
|
14.0323
|
14.3633
|
14.682
|
mp-1237
|
0
|
991631897618266.0
|
1491777150514582.8
|
1762613265432265.0
|
2346150395003991.0
|
data_[U4Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.0666]
_cell_length_b [14.2415]
_cell_length_c [4.2124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [UGe2]
_chemical_formula_sum '[U4 Ge8]'
_cell_volume [243.9581]
_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 0.1470 0.5000 1
Ge Ge1 4 0.0000 0.3161 0.0000 1
Ge Ge2 2 0.0000 0.0000 0.0000 1
Ge Ge3 2 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
UGe2
|
14.9964
|
15.1737
|
15.2462
|
15.3704
|
mp-1237
|
1
|
991887739891858.0
|
1500224175331214.2
|
1774303819247276.0
|
2355753980047032.0
|
data_[U4Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.0666]
_cell_length_b [14.2415]
_cell_length_c [4.2124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [UGe2]
_chemical_formula_sum '[U4 Ge8]'
_cell_volume [243.9581]
_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 0.1470 0.5000 1
Ge Ge1 4 0.0000 0.3161 0.0000 1
Ge Ge2 2 0.0000 0.0000 0.0000 1
Ge Ge3 2 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
UGe2
|
14.9965
|
15.1762
|
15.249
|
15.3721
|
mp-1239
|
0
|
102785400212791.84
|
342725963192323.8
|
771529443691733.4
|
1422295122290469.2
|
data_[Sb24Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [9.3946]
_cell_length_b [9.3946]
_cell_length_c [9.3946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Sb3Ir]
_chemical_formula_sum '[Sb24 Ir8]'
_cell_volume [829.1571]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 24 0.0000 0.3398 0.1540 1
Ir Ir1 8 0.2500 0.2500 0.2500 1
]
|
0.05400099127017
|
Ricci_MP
|
Sb3Ir
|
14.0119
|
14.5349
|
14.8874
|
15.153
|
mp-1239
|
1
|
218737460154057.56
|
787715899190967.4
|
1573061554614395.0
|
2302230732086496.5
|
data_[Sb24Ir8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [9.3946]
_cell_length_b [9.3946]
_cell_length_c [9.3946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Sb3Ir]
_chemical_formula_sum '[Sb24 Ir8]'
_cell_volume [829.1571]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 24 0.0000 0.3398 0.1540 1
Ir Ir1 8 0.2500 0.2500 0.2500 1
]
|
0.05400099127017
|
Ricci_MP
|
Sb3Ir
|
14.3399
|
14.8964
|
15.1967
|
15.3621
|
mp-1241
|
0
|
301516478082006.44
|
677468052578410.1
|
1104867537688077.4
|
1534706655064942.0
|
data_[Ba1Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9330]
_cell_length_b [4.9330]
_cell_length_c [4.3932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [BaAg2]
_chemical_formula_sum '[Ba1 Ag2]'
_cell_volume [92.5839]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.5000 1
Ag Ag1 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
BaAg2
|
14.4793
|
14.8309
|
15.0433
|
15.186
|
mp-1241
|
1
|
289050036519424.8
|
639972019845868.4
|
1074822267402701.4
|
1561597950942027.0
|
data_[Ba1Ag2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9330]
_cell_length_b [4.9330]
_cell_length_c [4.3932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [BaAg2]
_chemical_formula_sum '[Ba1 Ag2]'
_cell_volume [92.5839]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.0000 0.5000 1
Ag Ag1 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
BaAg2
|
14.461
|
14.8062
|
15.0313
|
15.1936
|
mp-1243
|
0
|
1578518564515139.2
|
1917214917409248.0
|
2064340264931228.8
|
2097624352931775.2
|
data_[Ga12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.0595]
_cell_length_b [5.0595]
_cell_length_c [13.6248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ga2O3]
_chemical_formula_sum '[Ga12 O18]'
_cell_volume [302.0506]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 12 0.0000 0.0000 0.1441 1
O O1 18 0.0000 0.3031 0.2500 1
]
|
2.4063026747398
|
Ricci_MP
|
Ga2O3
|
15.1982
|
15.2827
|
15.3148
|
15.3217
|
mp-1243
|
1
|
112368130506168.88
|
299330604418887.75
|
564176442288645.9
|
1055299648699341.0
|
data_[Ga12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.0595]
_cell_length_b [5.0595]
_cell_length_c [13.6248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ga2O3]
_chemical_formula_sum '[Ga12 O18]'
_cell_volume [302.0506]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 12 0.0000 0.0000 0.1441 1
O O1 18 0.0000 0.3031 0.2500 1
]
|
2.4063026747398
|
Ricci_MP
|
Ga2O3
|
14.0506
|
14.4762
|
14.7514
|
15.0234
|
mp-1244
|
0
|
416911860258030.06
|
927959930629624.6
|
1400713221625752.8
|
1508696249714140.8
|
data_[Sr8Ge16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8106]
_cell_length_b [6.5986]
_cell_length_c [11.2693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrGe2]
_chemical_formula_sum '[Sr8 Ge16]'
_cell_volume [655.1666]
_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
[
Sr Sr0 4 0.0151 0.2500 0.6932 1
Sr Sr1 4 0.1564 0.7500 0.9062 1
Ge Ge2 8 0.1900 0.0551 0.1507 1
Ge Ge3 4 0.0658 0.7500 0.5921 1
Ge Ge4 4 0.1932 0.2500 0.9526 1
]
|
0.4376951093880999
|
Ricci_MP
|
SrGe2
|
14.62
|
14.9675
|
15.1463
|
15.1786
|
mp-1244
|
1
|
2289237500658730.5
|
3554440612971072.5
|
4115968988153090.5
|
3913559835351501.5
|
data_[Sr8Ge16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8106]
_cell_length_b [6.5986]
_cell_length_c [11.2693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrGe2]
_chemical_formula_sum '[Sr8 Ge16]'
_cell_volume [655.1666]
_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
[
Sr Sr0 4 0.0151 0.2500 0.6932 1
Sr Sr1 4 0.1564 0.7500 0.9062 1
Ge Ge2 8 0.1900 0.0551 0.1507 1
Ge Ge3 4 0.0658 0.7500 0.5921 1
Ge Ge4 4 0.1932 0.2500 0.9526 1
]
|
0.4376951093880999
|
Ricci_MP
|
SrGe2
|
15.3597
|
15.5508
|
15.6145
|
15.5926
|
mp-1246
|
0
|
205230228989881.4
|
559206603982437.3
|
853933235890354.5
|
1103333474552068.4
|
data_[Fe4C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [3.8415]
_cell_length_b [3.8415]
_cell_length_c [3.8415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Fe4C]
_chemical_formula_sum '[Fe4 C1]'
_cell_volume [56.6916]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2692 0.2692 0.2692 1
C C1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Fe4C
|
14.3122
|
14.7476
|
14.9314
|
15.0427
|
mp-1246
|
1
|
215811442946098.0
|
571392281994300.8
|
861430411556187.6
|
1105710834297200.0
|
data_[Fe4C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [3.8415]
_cell_length_b [3.8415]
_cell_length_c [3.8415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Fe4C]
_chemical_formula_sum '[Fe4 C1]'
_cell_volume [56.6916]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 4 0.2692 0.2692 0.2692 1
C C1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Fe4C
|
14.3341
|
14.7569
|
14.9352
|
15.0436
|
mp-1247
|
0
|
1567884912921288.8
|
2997499002564520.5
|
4160478532458874.5
|
3833510687858940.0
|
data_[Sb8Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6936]
_cell_length_b [6.6396]
_cell_length_c [6.7948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb2Ir]
_chemical_formula_sum '[Sb8 Ir4]'
_cell_volume [273.8458]
_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 4 0.1491 0.1350 0.8788 1
Sb Sb1 4 0.3446 0.6374 0.1787 1
Ir Ir2 4 0.2717 0.0010 0.2911 1
]
|
0.45300151280935
|
Ricci_MP
|
Sb2Ir
|
15.1953
|
15.4768
|
15.6191
|
15.5836
|
mp-1247
|
1
|
2673391965117093.0
|
3808970702281129.5
|
4214371325291216.0
|
2333141367799422.5
|
data_[Sb8Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6936]
_cell_length_b [6.6396]
_cell_length_c [6.7948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.9278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb2Ir]
_chemical_formula_sum '[Sb8 Ir4]'
_cell_volume [273.8458]
_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 4 0.1491 0.1350 0.8788 1
Sb Sb1 4 0.3446 0.6374 0.1787 1
Ir Ir2 4 0.2717 0.0010 0.2911 1
]
|
0.45300151280935
|
Ricci_MP
|
Sb2Ir
|
15.4271
|
15.5808
|
15.6247
|
15.3679
|
mp-1249
|
0
|
517605975058954.2
|
768043171761326.4
|
935046632612855.6
|
1063562259733666.6
|
data_[Mg2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.6940]
_cell_length_b [4.6940]
_cell_length_c [3.0946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [MgF2]
_chemical_formula_sum '[Mg2 F4]'
_cell_volume [68.1861]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
F F1 4 0.1967 0.8033 0.5000 1
]
|
6.82400281595115
|
Ricci_MP
|
MgF2
|
14.714
|
14.8854
|
14.9708
|
15.0268
|
mp-1249
|
1
|
265402208323312.53
|
641812289789226.5
|
1064426512077821.0
|
1694401286921985.8
|
data_[Mg2F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [4.6940]
_cell_length_b [4.6940]
_cell_length_c [3.0946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [MgF2]
_chemical_formula_sum '[Mg2 F4]'
_cell_volume [68.1861]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0000 0.0000 0.0000 1
F F1 4 0.1967 0.8033 0.5000 1
]
|
6.82400281595115
|
Ricci_MP
|
MgF2
|
14.4239
|
14.8074
|
15.0271
|
15.229
|
mp-1250
|
0
|
610347412243.5702
|
18274213971931.28
|
76596530567985.06
|
257032155913116.75
|
data_[Lu4In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.2829]
_cell_length_b [5.2829]
_cell_length_c [6.6091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Lu2In]
_chemical_formula_sum '[Lu4 In2]'
_cell_volume [159.7396]
_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
[
Lu Lu0 2 0.0000 0.0000 0.0000 1
Lu Lu1 2 0.3333 0.6667 0.7500 1
In In2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Lu2In
|
11.7856
|
13.2618
|
13.8842
|
14.41
|
mp-1250
|
1
|
653606404233.3456
|
16134729113048.568
|
69047675815598.02
|
238162785743170.97
|
data_[Lu4In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [5.2829]
_cell_length_b [5.2829]
_cell_length_c [6.6091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Lu2In]
_chemical_formula_sum '[Lu4 In2]'
_cell_volume [159.7396]
_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
[
Lu Lu0 2 0.0000 0.0000 0.0000 1
Lu Lu1 2 0.3333 0.6667 0.7500 1
In In2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Lu2In
|
11.8153
|
13.2078
|
13.8391
|
14.3769
|
mp-1251
|
0
|
100853579900108.42
|
269235918955680.5
|
526706319786508.25
|
1097744193360103.6
|
data_[V1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.7425]
_cell_length_b [2.7425]
_cell_length_c [3.6642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [VRh]
_chemical_formula_sum '[V1 Rh1]'
_cell_volume [27.5604]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.5000 0.5000 0.5000 1
Rh Rh1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
VRh
|
14.0037
|
14.4301
|
14.7216
|
15.0405
|
mp-1251
|
1
|
103076095100714.0
|
271529332178990.5
|
531610573199454.3
|
1107789754521816.6
|
data_[V1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.7425]
_cell_length_b [2.7425]
_cell_length_c [3.6642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [VRh]
_chemical_formula_sum '[V1 Rh1]'
_cell_volume [27.5604]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.5000 0.5000 0.5000 1
Rh Rh1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
VRh
|
14.0132
|
14.4338
|
14.7256
|
15.0445
|
mp-1252
|
0
|
48547489194134.27
|
127212303934838.06
|
234016499448717.25
|
434631666622032.0
|
data_[Zr1Be2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.8221]
_cell_length_b [3.8221]
_cell_length_c [3.2375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ZrBe2]
_chemical_formula_sum '[Zr1 Be2]'
_cell_volume [40.9580]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
Be Be1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
ZrBe2
|
13.6862
|
14.1045
|
14.3692
|
14.6381
|
mp-1252
|
1
|
46500564685234.96
|
124884388124480.12
|
230943947586419.4
|
430233705441179.75
|
data_[Zr1Be2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [3.8221]
_cell_length_b [3.8221]
_cell_length_c [3.2375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ZrBe2]
_chemical_formula_sum '[Zr1 Be2]'
_cell_volume [40.9580]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
Be Be1 2 0.3333 0.6667 0.5000 1
]
|
0.0
|
Ricci_MP
|
ZrBe2
|
13.6675
|
14.0965
|
14.3635
|
14.6337
|
mp-1253
|
0
|
1607127055125424.8
|
2827396890228826.5
|
3859975315870184.0
|
4771032485903797.0
|
data_[Ba4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6866]
_cell_length_b [6.6866]
_cell_length_c [6.6866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BaSe]
_chemical_formula_sum '[Ba4 Se4]'
_cell_volume [298.9644]
_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 0.0000 0.0000 1
Se Se1 4 0.0000 0.0000 0.5000 1
]
|
1.96070265834037
|
Ricci_MP
|
BaSe
|
15.2061
|
15.4514
|
15.5866
|
15.6786
|
mp-1253
|
1
|
1052122606894974.4
|
2100491926427516.8
|
3072215930320258.5
|
4337963960926119.0
|
data_[Ba4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6866]
_cell_length_b [6.6866]
_cell_length_c [6.6866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [BaSe]
_chemical_formula_sum '[Ba4 Se4]'
_cell_volume [298.9644]
_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 0.0000 0.0000 1
Se Se1 4 0.0000 0.0000 0.5000 1
]
|
1.96070265834037
|
Ricci_MP
|
BaSe
|
15.0221
|
15.3223
|
15.4875
|
15.6373
|
mp-1260
|
0
|
380393677897143.7
|
554887996169111.7
|
747999741026828.4
|
984272696195653.4
|
data_[Sr1Pd5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.4606]
_cell_length_b [5.4606]
_cell_length_c [4.4644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [SrPd5]
_chemical_formula_sum '[Sr1 Pd5]'
_cell_volume [115.2842]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Pd Pd1 3 0.0000 0.5000 0.5000 1
Pd Pd2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
SrPd5
|
14.5802
|
14.7442
|
14.8739
|
14.9931
|
mp-1260
|
1
|
411690157501602.56
|
601607548896305.9
|
805278712578837.1
|
1036574069692486.4
|
data_[Sr1Pd5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.4606]
_cell_length_b [5.4606]
_cell_length_c [4.4644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [SrPd5]
_chemical_formula_sum '[Sr1 Pd5]'
_cell_volume [115.2842]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1
Pd Pd1 3 0.0000 0.5000 0.5000 1
Pd Pd2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
SrPd5
|
14.6146
|
14.7793
|
14.9059
|
15.0156
|
mp-1263
|
0
|
409729205564083.4
|
929857951559260.6
|
1796767441015241.2
|
3655571895208364.0
|
data_[U1Ru3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0011]
_cell_length_b [4.0011]
_cell_length_c [4.0011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [URu3]
_chemical_formula_sum '[U1 Ru3]'
_cell_volume [64.0544]
_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
[
U U0 1 0.0000 0.0000 0.0000 1
Ru Ru1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
URu3
|
14.6125
|
14.9684
|
15.2545
|
15.563
|
mp-1263
|
1
|
419875147765434.8
|
961378560684391.6
|
1849727260598074.8
|
3741682244825193.5
|
data_[U1Ru3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0011]
_cell_length_b [4.0011]
_cell_length_c [4.0011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [URu3]
_chemical_formula_sum '[U1 Ru3]'
_cell_volume [64.0544]
_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
[
U U0 1 0.0000 0.0000 0.0000 1
Ru Ru1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
URu3
|
14.6231
|
14.9829
|
15.2671
|
15.5731
|
mp-1265
|
0
|
1227949295780704.5
|
1765739457910793.2
|
2176203907581976.8
|
2644956855528435.0
|
data_[Mg4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.2565]
_cell_length_b [4.2565]
_cell_length_c [4.2565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MgO]
_chemical_formula_sum '[Mg4 O4]'
_cell_volume [77.1175]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
O O1 4 0.0000 0.0000 0.5000 1
]
|
4.44489791937942
|
Ricci_MP
|
MgO
|
15.0892
|
15.2469
|
15.3377
|
15.4224
|
mp-1265
|
1
|
174897473836344.47
|
457575827417202.06
|
815402714955511.4
|
1406146052072625.5
|
data_[Mg4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.2565]
_cell_length_b [4.2565]
_cell_length_c [4.2565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [MgO]
_chemical_formula_sum '[Mg4 O4]'
_cell_volume [77.1175]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.0000 0.0000 1
O O1 4 0.0000 0.0000 0.5000 1
]
|
4.44489791937942
|
Ricci_MP
|
MgO
|
14.2428
|
14.6605
|
14.9114
|
15.148
|
mp-1266
|
0
|
1704649093505994.2
|
2209937076175368.8
|
2441814818072128.5
|
2532169034509453.0
|
data_[Na8Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8535]
_cell_length_b [6.8535]
_cell_length_c [6.8535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2Se]
_chemical_formula_sum '[Na8 Se4]'
_cell_volume [321.9109]
_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 8 0.2500 0.2500 0.2500 1
Se Se1 4 0.0000 0.0000 0.0000 1
]
|
2.01620027572284
|
Ricci_MP
|
Na2Se
|
15.2316
|
15.3444
|
15.3877
|
15.4035
|
mp-1266
|
1
|
124228319686791.42
|
325089976247354.6
|
607137231619224.8
|
1115721177991651.0
|
data_[Na8Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8535]
_cell_length_b [6.8535]
_cell_length_c [6.8535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na2Se]
_chemical_formula_sum '[Na8 Se4]'
_cell_volume [321.9109]
_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 8 0.2500 0.2500 0.2500 1
Se Se1 4 0.0000 0.0000 0.0000 1
]
|
2.01620027572284
|
Ricci_MP
|
Na2Se
|
14.0942
|
14.512
|
14.7833
|
15.0476
|
mp-1267
|
0
|
543325795206338.7
|
725150549661518.5
|
773102668935280.6
|
748548823385400.5
|
data_[Na16C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [6.7870]
_cell_length_b [6.7870]
_cell_length_c [12.6294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [NaC]
_chemical_formula_sum '[Na16 C16]'
_cell_volume [581.7504]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.1888 0.2500 0.8750 1
C C1 16 0.0658 0.0658 0.2500 1
]
|
3.3913955875475903
|
Ricci_MP
|
NaC
|
14.7351
|
14.8604
|
14.8882
|
14.8742
|
mp-1267
|
1
|
764087333353457.9
|
1429189715724226.2
|
2005032244297755.2
|
2698606488061470.5
|
data_[Na16C16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [6.7870]
_cell_length_b [6.7870]
_cell_length_c [12.6294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [NaC]
_chemical_formula_sum '[Na16 C16]'
_cell_volume [581.7504]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 16 0.1888 0.2500 0.8750 1
C C1 16 0.0658 0.0658 0.2500 1
]
|
3.3913955875475903
|
Ricci_MP
|
NaC
|
14.8831
|
15.1551
|
15.3021
|
15.4311
|
mp-1270
|
0
|
735392953180584.9
|
1260325821371247.2
|
1565806457546589.2
|
1747532547446878.2
|
data_[Dy8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6531]
_cell_length_b [3.8738]
_cell_length_c [10.4750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Dy2S3]
_chemical_formula_sum '[Dy8 S12]'
_cell_volume [432.2830]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0100 0.7500 0.6867 1
Dy Dy1 4 0.1920 0.7500 0.0037 1
S S2 4 0.0458 0.2500 0.8733 1
S S3 4 0.1194 0.7500 0.4445 1
S S4 4 0.2277 0.2500 0.1959 1
]
|
0.5938068185929201
|
Ricci_MP
|
Dy2S3
|
14.8665
|
15.1005
|
15.1947
|
15.2424
|
mp-1270
|
1
|
277406171088880.4
|
674712408133336.0
|
1114075695984584.4
|
1728993548950620.0
|
data_[Dy8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6531]
_cell_length_b [3.8738]
_cell_length_c [10.4750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Dy2S3]
_chemical_formula_sum '[Dy8 S12]'
_cell_volume [432.2830]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.0100 0.7500 0.6867 1
Dy Dy1 4 0.1920 0.7500 0.0037 1
S S2 4 0.0458 0.2500 0.8733 1
S S3 4 0.1194 0.7500 0.4445 1
S S4 4 0.2277 0.2500 0.1959 1
]
|
0.5938068185929201
|
Ricci_MP
|
Dy2S3
|
14.4431
|
14.8291
|
15.0469
|
15.2378
|
mp-1272
|
0
|
2837944953670.2246
|
1971944397827.8752
|
3644315186886.448
|
14854008922276.396
|
data_[Cr6Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.6326]
_cell_length_b [4.6326]
_cell_length_c [4.6326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Cr3Ru]
_chemical_formula_sum '[Cr6 Ru2]'
_cell_volume [99.4222]
_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
Ru Ru1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cr3Ru
|
12.453
|
12.2949
|
12.5616
|
13.1718
|
mp-1272
|
1
|
1727710465925.8066
|
1406993387190.7473
|
3577300488097.4995
|
15825158692668.885
|
data_[Cr6Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.6326]
_cell_length_b [4.6326]
_cell_length_c [4.6326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Cr3Ru]
_chemical_formula_sum '[Cr6 Ru2]'
_cell_volume [99.4222]
_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
Ru Ru1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cr3Ru
|
12.2375
|
12.1483
|
12.5536
|
13.1993
|
mp-1273
|
0
|
327422855169815.2
|
319226371613476.94
|
296280999575174.4
|
258103273928442.1
|
data_[Cs32Ge32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [13.9358]
_cell_length_b [13.9358]
_cell_length_c [13.9358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [CsGe]
_chemical_formula_sum '[Cs32 Ge32]'
_cell_volume [2706.3976]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 24 0.0671 0.3383 0.1390 1
Cs Cs1 8 0.1654 0.1654 0.8346 1
Ge Ge2 24 0.0613 0.3150 0.4282 1
Ge Ge3 8 0.0662 0.0662 0.0662 1
]
|
1.3382966753105905
|
Ricci_MP
|
CsGe
|
14.5151
|
14.5041
|
14.4717
|
14.4118
|
mp-1273
|
1
|
784630809092942.6
|
756668668191963.9
|
732574848321904.5
|
690714021443927.2
|
data_[Cs32Ge32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [13.9358]
_cell_length_b [13.9358]
_cell_length_c [13.9358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [CsGe]
_chemical_formula_sum '[Cs32 Ge32]'
_cell_volume [2706.3976]
_cell_formula_units_Z [32]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 24 0.0671 0.3383 0.1390 1
Cs Cs1 8 0.1654 0.1654 0.8346 1
Ge Ge2 24 0.0613 0.3150 0.4282 1
Ge Ge3 8 0.0662 0.0662 0.0662 1
]
|
1.3382966753105905
|
Ricci_MP
|
CsGe
|
14.8947
|
14.8789
|
14.8649
|
14.8393
|
mp-1274
|
0
|
276066679318426.97
|
848869791741989.5
|
1529574540078962.2
|
2030463714301096.0
|
data_[Co2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3466]
_cell_length_b [3.3466]
_cell_length_c [5.1388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CoS]
_chemical_formula_sum '[Co2 S2]'
_cell_volume [49.8432]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
CoS
|
14.441
|
14.9288
|
15.1846
|
15.3076
|
mp-1274
|
1
|
279178456424405.25
|
835401534218295.6
|
1515871323389516.2
|
2019602255152780.8
|
data_[Co2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3466]
_cell_length_b [3.3466]
_cell_length_c [5.1388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CoS]
_chemical_formula_sum '[Co2 S2]'
_cell_volume [49.8432]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 2 0.0000 0.0000 0.0000 1
S S1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
CoS
|
14.4459
|
14.9219
|
15.1807
|
15.3053
|
mp-1275
|
0
|
39043125687318.61
|
169683776203095.8
|
412988356044359.3
|
1019245474645384.6
|
data_[Si2Mo6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.9194]
_cell_length_b [4.9194]
_cell_length_c [4.9194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [SiMo3]
_chemical_formula_sum '[Si2 Mo6]'
_cell_volume [119.0526]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.0000 0.0000 0.0000 1
Mo Mo1 6 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
SiMo3
|
13.5915
|
14.2296
|
14.6159
|
15.0083
|
mp-1275
|
1
|
48205753957661.66
|
183806541151372.9
|
430407041024043.1
|
1033424911252561.6
|
data_[Si2Mo6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.9194]
_cell_length_b [4.9194]
_cell_length_c [4.9194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [SiMo3]
_chemical_formula_sum '[Si2 Mo6]'
_cell_volume [119.0526]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.0000 0.0000 0.0000 1
Mo Mo1 6 0.0000 0.5000 0.2500 1
]
|
0.0
|
Ricci_MP
|
SiMo3
|
13.6831
|
14.2644
|
14.6339
|
15.0143
|
mp-1278
|
0
|
39963218586694.2
|
269224266221138.0
|
729613505150367.1
|
1347950035317351.0
|
data_[Zr8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.6272]
_cell_length_b [6.6272]
_cell_length_c [5.3314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Zr2Si]
_chemical_formula_sum '[Zr8 Si4]'
_cell_volume [234.1553]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.1581 0.3419 0.5000 1
Si Si1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Zr2Si
|
13.6017
|
14.4301
|
14.8631
|
15.1297
|
mp-1278
|
1
|
37113756778490.29
|
268039578531276.1
|
739365870325455.9
|
1370278785953892.5
|
data_[Zr8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.6272]
_cell_length_b [6.6272]
_cell_length_c [5.3314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Zr2Si]
_chemical_formula_sum '[Zr8 Si4]'
_cell_volume [234.1553]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 8 0.1581 0.3419 0.5000 1
Si Si1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Zr2Si
|
13.5695
|
14.4282
|
14.8689
|
15.1368
|
mp-1279
|
0
|
120174937892006.31
|
27482276221696.55
|
46043689106427.77
|
96690825122038.86
|
data_[Ta3N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [5.2335]
_cell_length_b [5.2335]
_cell_length_c [2.9255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [TaN]
_chemical_formula_sum '[Ta3 N3]'
_cell_volume [69.3925]
_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
[
Ta Ta0 2 0.3333 0.6667 0.5000 1
Ta Ta1 1 0.0000 0.0000 0.0000 1
N N2 3 0.0000 0.3926 0.0000 1
]
|
0.0
|
Ricci_MP
|
TaN
|
14.0798
|
13.4391
|
13.6632
|
13.9854
|
mp-1279
|
1
|
29601733824974.36
|
35316813540859.93
|
62753317876554.1
|
126205929702795.05
|
data_[Ta3N3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [5.2335]
_cell_length_b [5.2335]
_cell_length_c [2.9255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [TaN]
_chemical_formula_sum '[Ta3 N3]'
_cell_volume [69.3925]
_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
[
Ta Ta0 2 0.3333 0.6667 0.5000 1
Ta Ta1 1 0.0000 0.0000 0.0000 1
N N2 3 0.0000 0.3926 0.0000 1
]
|
0.0
|
Ricci_MP
|
TaN
|
13.4713
|
13.548
|
13.7976
|
14.1011
|
mp-1281
|
0
|
36900180885335.625
|
293560984222356.44
|
639804192265349.6
|
1303687690200070.2
|
data_[V1Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.7499]
_cell_length_b [2.7499]
_cell_length_c [3.6864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [VIr]
_chemical_formula_sum '[V1 Ir1]'
_cell_volume [27.8763]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.5000 0.5000 0.5000 1
Ir Ir1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
VIr
|
13.567
|
14.4677
|
14.806
|
15.1152
|
mp-1281
|
1
|
36508272953154.29
|
295320291757124.94
|
642996299973371.6
|
1309781652086082.0
|
data_[V1Ir1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.7499]
_cell_length_b [2.7499]
_cell_length_c [3.6864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [VIr]
_chemical_formula_sum '[V1 Ir1]'
_cell_volume [27.8763]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.5000 0.5000 0.5000 1
Ir Ir1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
VIr
|
13.5624
|
14.4703
|
14.8082
|
15.1172
|
mp-1285
|
0
|
2338316285853717.0
|
3031081989839389.0
|
3078418775888643.5
|
1026487956547867.6
|
data_[Pt2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.5547]
_cell_length_b [4.6114]
_cell_length_c [3.1918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [PtO2]
_chemical_formula_sum '[Pt2 O4]'
_cell_volume [67.0381]
_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
[
Pt Pt0 2 0.0000 0.0000 0.0000 1
O O1 4 0.1376 0.7592 0.5000 1
]
|
0.6039022420049801
|
Ricci_MP
|
PtO2
|
15.3689
|
15.4816
|
15.4883
|
15.0114
|
mp-1285
|
1
|
1776527413500560.0
|
2527729002079740.0
|
2990459334250124.5
|
1983478455745170.8
|
data_[Pt2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [4.5547]
_cell_length_b [4.6114]
_cell_length_c [3.1918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [PtO2]
_chemical_formula_sum '[Pt2 O4]'
_cell_volume [67.0381]
_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
[
Pt Pt0 2 0.0000 0.0000 0.0000 1
O O1 4 0.1376 0.7592 0.5000 1
]
|
0.6039022420049801
|
Ricci_MP
|
PtO2
|
15.2496
|
15.4027
|
15.4757
|
15.2974
|
mp-1287
|
0
|
819798720758602.4
|
1029907071593967.6
|
1070857383370614.4
|
1001553802706142.0
|
data_[K6S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.5861]
_cell_length_b [8.5861]
_cell_length_c [5.9209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [KS]
_chemical_formula_sum '[K6 S6]'
_cell_volume [378.0116]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.3071 0.0000 1
K K1 3 0.0000 0.6426 0.5000 1
S S2 4 0.3333 0.6667 0.1811 1
S S3 2 0.0000 0.0000 0.3201 1
]
|
1.5071024950861
|
Ricci_MP
|
KS
|
14.9137
|
15.0128
|
15.0297
|
15.0007
|
mp-1287
|
1
|
698418602243867.8
|
1629723465500245.8
|
2642160433036239.5
|
3885891468308710.5
|
data_[K6S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [8.5861]
_cell_length_b [8.5861]
_cell_length_c [5.9209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [KS]
_chemical_formula_sum '[K6 S6]'
_cell_volume [378.0116]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 3 0.0000 0.3071 0.0000 1
K K1 3 0.0000 0.6426 0.5000 1
S S2 4 0.3333 0.6667 0.1811 1
S S3 2 0.0000 0.0000 0.3201 1
]
|
1.5071024950861
|
Ricci_MP
|
KS
|
14.8441
|
15.2121
|
15.422
|
15.5895
|
mp-1288
|
0
|
1187842677442840.0
|
1335328801570809.0
|
1884378345835827.2
|
2208778394166876.0
|
data_[Ag16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [6.9535]
_cell_length_b [6.9535]
_cell_length_c [9.4008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [AgO]
_chemical_formula_sum '[Ag16 O16]'
_cell_volume [454.5347]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.0000 0.2500 0.1250 1
Ag Ag1 8 0.0000 0.2500 0.6250 1
O O2 16 0.0849 0.2568 0.3365 1
]
|
0.13589365099684
|
Ricci_MP
|
AgO
|
15.0748
|
15.1256
|
15.2752
|
15.3442
|
mp-1288
|
1
|
1948524404956532.8
|
1720850300225310.8
|
1939659640773236.0
|
2080674462557752.0
|
data_[Ag16O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [6.9535]
_cell_length_b [6.9535]
_cell_length_c [9.4008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [AgO]
_chemical_formula_sum '[Ag16 O16]'
_cell_volume [454.5347]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 8 0.0000 0.2500 0.1250 1
Ag Ag1 8 0.0000 0.2500 0.6250 1
O O2 16 0.0849 0.2568 0.3365 1
]
|
0.13589365099684
|
Ricci_MP
|
AgO
|
15.2897
|
15.2357
|
15.2877
|
15.3182
|
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