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-2503
|
0
|
218894792977514.75
|
273012481246369.12
|
314604038459817.94
|
405842244608735.0
|
data_[Pd14Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.0243]
_cell_length_b [10.3210]
_cell_length_c [5.4350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Pd7Se4]
_chemical_formula_sum '[Pd14 Se8]'
_cell_volume [394.0267]
_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
[
Pd Pd0 4 0.0842 0.7744 0.0036 1
Pd Pd1 4 0.1280 0.3688 0.6619 1
Pd Pd2 4 0.1889 0.5838 0.3492 1
Pd Pd3 2 0.0000 0.0000 0.3241 1
Se Se4 4 0.1759 0.2207 0.3173 1
Se Se5 2 0.0000 0.0000 0.8297 1
Se Se6 2 0.0000 0.5000 0.9992 1
]
|
0.0
|
Ricci_MP
|
Pd7Se4
|
14.3402
|
14.4362
|
14.4978
|
14.6084
|
mp-2503
|
1
|
245675178526566.8
|
279141731133582.8
|
317699891149717.06
|
410999105183086.7
|
data_[Pd14Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.0243]
_cell_length_b [10.3210]
_cell_length_c [5.4350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Pd7Se4]
_chemical_formula_sum '[Pd14 Se8]'
_cell_volume [394.0267]
_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
[
Pd Pd0 4 0.0842 0.7744 0.0036 1
Pd Pd1 4 0.1280 0.3688 0.6619 1
Pd Pd2 4 0.1889 0.5838 0.3492 1
Pd Pd3 2 0.0000 0.0000 0.3241 1
Se Se4 4 0.1759 0.2207 0.3173 1
Se Se5 2 0.0000 0.0000 0.8297 1
Se Se6 2 0.0000 0.5000 0.9992 1
]
|
0.0
|
Ricci_MP
|
Pd7Se4
|
14.3904
|
14.4458
|
14.502
|
14.6138
|
mp-2504
|
0
|
18024802625916.92
|
36591659036706.37
|
42032695421533.55
|
22981391899512.164
|
data_[Rb8Zn104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fm-3c]
_cell_length_a [12.4447]
_cell_length_b [12.4447]
_cell_length_c [12.4447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [226]
_chemical_formula_structural [RbZn13]
_chemical_formula_sum '[Rb8 Zn104]'
_cell_volume [1927.2953]
_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
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Zn Zn1 96 0.0000 0.1191 0.1796 1
Zn Zn2 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
RbZn13
|
13.2559
|
13.5634
|
13.6236
|
13.3614
|
mp-2504
|
1
|
56562866955071.54
|
120534573319342.3
|
131892458264154.08
|
72800565531051.94
|
data_[Rb8Zn104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Fm-3c]
_cell_length_a [12.4447]
_cell_length_b [12.4447]
_cell_length_c [12.4447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [226]
_chemical_formula_structural [RbZn13]
_chemical_formula_sum '[Rb8 Zn104]'
_cell_volume [1927.2953]
_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
[
Rb Rb0 8 0.2500 0.2500 0.2500 1
Zn Zn1 96 0.0000 0.1191 0.1796 1
Zn Zn2 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
RbZn13
|
13.7525
|
14.0811
|
14.1202
|
13.8621
|
mp-2507
|
0
|
1492029660924958.8
|
2117243395108724.8
|
2482741211000462.5
|
2791222374766242.0
|
data_[Ga4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6269]
_cell_length_b [3.6269]
_cell_length_c [17.4253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [GaS]
_chemical_formula_sum '[Ga4 S4]'
_cell_volume [198.5115]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.3333 0.6667 0.3209 1
S S1 4 0.3333 0.6667 0.8831 1
]
|
1.8824971411267304
|
Ricci_MP
|
GaS
|
15.1738
|
15.3258
|
15.3949
|
15.4458
|
mp-2507
|
1
|
1136382824814142.8
|
2377203434333442.5
|
3694984331872745.5
|
5277962325914063.0
|
data_[Ga4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.6269]
_cell_length_b [3.6269]
_cell_length_c [17.4253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [GaS]
_chemical_formula_sum '[Ga4 S4]'
_cell_volume [198.5115]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.3333 0.6667 0.3209 1
S S1 4 0.3333 0.6667 0.8831 1
]
|
1.8824971411267304
|
Ricci_MP
|
GaS
|
15.0555
|
15.3761
|
15.5676
|
15.7225
|
mp-2510
|
0
|
199453174878908.0
|
337435982247145.2
|
539187178596509.94
|
869689813452854.0
|
data_[Zr1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.1689]
_cell_length_b [3.1689]
_cell_length_c [4.3132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZrHg]
_chemical_formula_sum '[Zr1 Hg1]'
_cell_volume [43.3113]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.5000 0.5000 0.5000 1
Hg Hg1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ZrHg
|
14.2998
|
14.5282
|
14.7317
|
14.9394
|
mp-2510
|
1
|
191757846936355.56
|
327177669677063.7
|
529656114385996.2
|
863421275105684.5
|
data_[Zr1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.1689]
_cell_length_b [3.1689]
_cell_length_c [4.3132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZrHg]
_chemical_formula_sum '[Zr1 Hg1]'
_cell_volume [43.3113]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.5000 0.5000 0.5000 1
Hg Hg1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ZrHg
|
14.2828
|
14.5148
|
14.724
|
14.9362
|
mp-2511
|
0
|
841300602864986.6
|
1179793947535364.2
|
1335946384315475.8
|
1382797274782975.8
|
data_[Pb4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5659]
_cell_length_b [3.9464]
_cell_length_c [7.8079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PbF2]
_chemical_formula_sum '[Pb4 F8]'
_cell_volume [202.3161]
_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
[
Pb Pb0 4 0.2428 0.7500 0.5982 1
F F1 4 0.0172 0.7500 0.3520 1
F F2 4 0.1414 0.7500 0.9291 1
]
|
4.384597492745661
|
Ricci_MP
|
PbF2
|
14.925
|
15.0718
|
15.1258
|
15.1408
|
mp-2511
|
1
|
1543223278367744.8
|
2563959458740113.0
|
3220503890859225.0
|
3737398308928212.0
|
data_[Pb4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5659]
_cell_length_b [3.9464]
_cell_length_c [7.8079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [PbF2]
_chemical_formula_sum '[Pb4 F8]'
_cell_volume [202.3161]
_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
[
Pb Pb0 4 0.2428 0.7500 0.5982 1
F F1 4 0.0172 0.7500 0.3520 1
F F2 4 0.1414 0.7500 0.9291 1
]
|
4.384597492745661
|
Ricci_MP
|
PbF2
|
15.1884
|
15.4089
|
15.5079
|
15.5726
|
mp-2512
|
0
|
390816499414107.25
|
913149091841821.6
|
1505681686249475.8
|
2228615083134042.0
|
data_[As4Pd20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6154]
_cell_length_b [7.8381]
_cell_length_c [8.5970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AsPd5]
_chemical_formula_sum '[As4 Pd20]'
_cell_volume [374.0707]
_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
[
As As0 4 0.2273 0.0000 0.7127 1
Pd Pd1 8 0.0364 0.2396 0.1741 1
Pd Pd2 4 0.0000 0.1841 0.5000 1
Pd Pd3 4 0.1458 0.5000 0.6480 1
Pd Pd4 4 0.2433 0.5000 0.9931 1
]
|
0.0
|
Ricci_MP
|
AsPd5
|
14.592
|
14.9605
|
15.1777
|
15.348
|
mp-2512
|
1
|
362613485742679.6
|
872010529237379.6
|
1458023063417875.5
|
2178493219068496.8
|
data_[As4Pd20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.6154]
_cell_length_b [7.8381]
_cell_length_c [8.5970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6684]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AsPd5]
_chemical_formula_sum '[As4 Pd20]'
_cell_volume [374.0707]
_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
[
As As0 4 0.2273 0.0000 0.7127 1
Pd Pd1 8 0.0364 0.2396 0.1741 1
Pd Pd2 4 0.0000 0.1841 0.5000 1
Pd Pd3 4 0.1458 0.5000 0.6480 1
Pd Pd4 4 0.2433 0.5000 0.9931 1
]
|
0.0
|
Ricci_MP
|
AsPd5
|
14.5594
|
14.9405
|
15.1638
|
15.3382
|
mp-2513
|
0
|
2327095903582606.0
|
4109918878908028.0
|
4544364427576003.0
|
2942155281628088.5
|
data_[As8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.0641]
_cell_length_b [6.0641]
_cell_length_c [6.0641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [As2Pt]
_chemical_formula_sum '[As8 Pt4]'
_cell_volume [223.0000]
_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
[
As As0 8 0.1167 0.6167 0.8833 1
Pt Pt1 4 0.0000 0.0000 0.0000 1
]
|
0.11759399535099
|
Ricci_MP
|
As2Pt
|
15.3668
|
15.6138
|
15.6575
|
15.4687
|
mp-2513
|
1
|
615472141789351.2
|
1445380824122209.5
|
1926512310909928.8
|
1199551782746071.2
|
data_[As8Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [6.0641]
_cell_length_b [6.0641]
_cell_length_c [6.0641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [As2Pt]
_chemical_formula_sum '[As8 Pt4]'
_cell_volume [223.0000]
_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
[
As As0 8 0.1167 0.6167 0.8833 1
Pt Pt1 4 0.0000 0.0000 0.0000 1
]
|
0.11759399535099
|
Ricci_MP
|
As2Pt
|
14.7892
|
15.16
|
15.2848
|
15.079
|
mp-2515
|
0
|
1085821590589977.6
|
2056376425648584.0
|
2861093608290140.0
|
3538524212443913.0
|
data_[Cr1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9217]
_cell_length_b [3.9217]
_cell_length_c [3.9217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CrPt3]
_chemical_formula_sum '[Cr1 Pt3]'
_cell_volume [60.3152]
_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
[
Cr Cr0 1 0.0000 0.0000 0.0000 1
Pt Pt1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CrPt3
|
15.0358
|
15.3131
|
15.4565
|
15.5488
|
mp-2515
|
1
|
1074872983509873.6
|
2045426125284192.0
|
2850226025517434.0
|
3531403237359785.0
|
data_[Cr1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.9217]
_cell_length_b [3.9217]
_cell_length_c [3.9217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [CrPt3]
_chemical_formula_sum '[Cr1 Pt3]'
_cell_volume [60.3152]
_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
[
Cr Cr0 1 0.0000 0.0000 0.0000 1
Pt Pt1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CrPt3
|
15.0314
|
15.3108
|
15.4549
|
15.5479
|
mp-2517
|
0
|
521364627970634.3
|
985666713741386.4
|
1289453647097238.0
|
887394721109736.6
|
data_[Ca8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6148]
_cell_length_b [4.8199]
_cell_length_c [9.0472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca2Si]
_chemical_formula_sum '[Ca8 Si4]'
_cell_volume [332.0530]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0199 0.2500 0.8224 1
Ca Ca1 4 0.1538 0.2500 0.4259 1
Si Si2 4 0.2476 0.7500 0.6056 1
]
|
0.29120262437779
|
Ricci_MP
|
Ca2Si
|
14.7171
|
14.9937
|
15.1104
|
14.9481
|
mp-2517
|
1
|
579114686159253.6
|
1403634705653544.2
|
2250131315658744.8
|
2951148374851318.0
|
data_[Ca8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.6148]
_cell_length_b [4.8199]
_cell_length_c [9.0472]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca2Si]
_chemical_formula_sum '[Ca8 Si4]'
_cell_volume [332.0530]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0199 0.2500 0.8224 1
Ca Ca1 4 0.1538 0.2500 0.4259 1
Si Si2 4 0.2476 0.7500 0.6056 1
]
|
0.29120262437779
|
Ricci_MP
|
Ca2Si
|
14.7628
|
15.1473
|
15.3522
|
15.47
|
mp-2520
|
0
|
32312420597570.59
|
41374242802702.4
|
81370501357559.88
|
162003538847437.56
|
data_[Tm4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1371]
_cell_length_b [6.1371]
_cell_length_c [6.1371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TmSb]
_chemical_formula_sum '[Tm4 Sb4]'
_cell_volume [231.1464]
_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
[
Tm Tm0 4 0.0000 0.0000 0.5000 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TmSb
|
13.5094
|
13.6167
|
13.9105
|
14.2095
|
mp-2520
|
1
|
9196683590779.32
|
63646370117793.99
|
131856374216460.0
|
262952134734436.84
|
data_[Tm4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.1371]
_cell_length_b [6.1371]
_cell_length_c [6.1371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TmSb]
_chemical_formula_sum '[Tm4 Sb4]'
_cell_volume [231.1464]
_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
[
Tm Tm0 4 0.0000 0.0000 0.5000 1
Sb Sb1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TmSb
|
12.9636
|
13.8038
|
14.1201
|
14.4199
|
mp-2523
|
0
|
572382033491740.5
|
137417599774972.42
|
2402860629491.918
|
312202132740163.5
|
data_[Pu1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1606]
_cell_length_b [4.1606]
_cell_length_c [4.1606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [PuPt3]
_chemical_formula_sum '[Pu1 Pt3]'
_cell_volume [72.0247]
_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
[
Pu Pu0 1 0.0000 0.0000 0.0000 1
Pt Pt1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
PuPt3
|
14.7577
|
14.138
|
12.3807
|
14.4944
|
mp-2523
|
1
|
576421686512307.8
|
139534458796473.44
|
2042025130051.279
|
307981198705692.75
|
data_[Pu1Pt3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1606]
_cell_length_b [4.1606]
_cell_length_c [4.1606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [PuPt3]
_chemical_formula_sum '[Pu1 Pt3]'
_cell_volume [72.0247]
_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
[
Pu Pu0 1 0.0000 0.0000 0.0000 1
Pt Pt1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
PuPt3
|
14.7607
|
14.1447
|
12.3101
|
14.4885
|
mp-2525
|
0
|
16846053115409.404
|
91921140963345.42
|
177464522605155.5
|
333521947649614.25
|
data_[Pr1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7964]
_cell_length_b [3.7964]
_cell_length_c [3.7964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [PrAg]
_chemical_formula_sum '[Pr1 Ag1]'
_cell_volume [54.7171]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.0000 0.0000 0.0000 1
Ag Ag1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
PrAg
|
13.2265
|
13.9634
|
14.2491
|
14.5231
|
mp-2525
|
1
|
15912404543367.805
|
87124579291363.94
|
171022834236449.53
|
328393938024529.6
|
data_[Pr1Ag1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7964]
_cell_length_b [3.7964]
_cell_length_c [3.7964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [PrAg]
_chemical_formula_sum '[Pr1 Ag1]'
_cell_volume [54.7171]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.0000 0.0000 0.0000 1
Ag Ag1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
PrAg
|
13.2017
|
13.9401
|
14.2331
|
14.5164
|
mp-2529
|
0
|
292153219142885.2
|
487879000903928.8
|
441812286220563.7
|
175634168997141.03
|
data_[Pr8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7055]
_cell_length_b [7.7055]
_cell_length_c [7.7055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PrRh2]
_chemical_formula_sum '[Pr8 Rh16]'
_cell_volume [457.5070]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.0000 0.0000 0.0000 1
Rh Rh1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
PrRh2
|
14.4656
|
14.6883
|
14.6452
|
14.2446
|
mp-2529
|
1
|
345838755908384.25
|
515990639413250.2
|
432066449075605.7
|
155935922385667.3
|
data_[Pr8Rh16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.7055]
_cell_length_b [7.7055]
_cell_length_c [7.7055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PrRh2]
_chemical_formula_sum '[Pr8 Rh16]'
_cell_volume [457.5070]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 8 0.0000 0.0000 0.0000 1
Rh Rh1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
PrRh2
|
14.5389
|
14.7126
|
14.6356
|
14.1929
|
mp-2530
|
0
|
1937885821220176.8
|
2891992842178651.0
|
3628675727584137.5
|
4475874978336797.5
|
data_[Li8Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5145]
_cell_length_b [6.5145]
_cell_length_c [6.5145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2Te]
_chemical_formula_sum '[Li8 Te4]'
_cell_volume [276.4660]
_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
[
Li Li0 8 0.2500 0.2500 0.2500 1
Te Te1 4 0.0000 0.0000 0.0000 1
]
|
2.52380143024728
|
Ricci_MP
|
Li2Te
|
15.2873
|
15.4612
|
15.5597
|
15.6509
|
mp-2530
|
1
|
799654130217625.0
|
1683590104659713.2
|
2566960068967377.0
|
3783293059951649.0
|
data_[Li8Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5145]
_cell_length_b [6.5145]
_cell_length_c [6.5145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2Te]
_chemical_formula_sum '[Li8 Te4]'
_cell_volume [276.4660]
_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
[
Li Li0 8 0.2500 0.2500 0.2500 1
Te Te1 4 0.0000 0.0000 0.0000 1
]
|
2.52380143024728
|
Ricci_MP
|
Li2Te
|
14.9029
|
15.2262
|
15.4094
|
15.5779
|
mp-2531
|
0
|
12306627963260.982
|
105482543036245.5
|
209225412012834.28
|
368936828628385.25
|
data_[Er4Co34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.2694]
_cell_length_b [8.2694]
_cell_length_c [8.0748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Er2Co17]
_chemical_formula_sum '[Er4 Co34]'
_cell_volume [478.1991]
_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
[
Er Er0 2 0.0000 0.0000 0.2500 1
Er Er1 2 0.3333 0.6667 0.7500 1
Co Co2 12 0.0457 0.3739 0.2500 1
Co Co3 12 0.1665 0.3330 0.5224 1
Co Co4 6 0.0000 0.5000 0.0000 1
Co Co5 4 0.3333 0.6667 0.1063 1
]
|
0.0
|
Ricci_MP
|
Er2Co17
|
13.0901
|
14.0232
|
14.3206
|
14.567
|
mp-2531
|
1
|
12321561428037.516
|
107326708966759.0
|
212371348955543.84
|
373343226839391.3
|
data_[Er4Co34]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.2694]
_cell_length_b [8.2694]
_cell_length_c [8.0748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Er2Co17]
_chemical_formula_sum '[Er4 Co34]'
_cell_volume [478.1991]
_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
[
Er Er0 2 0.0000 0.0000 0.2500 1
Er Er1 2 0.3333 0.6667 0.7500 1
Co Co2 12 0.0457 0.3739 0.2500 1
Co Co3 12 0.1665 0.3330 0.5224 1
Co Co4 6 0.0000 0.5000 0.0000 1
Co Co5 4 0.3333 0.6667 0.1063 1
]
|
0.0
|
Ricci_MP
|
Er2Co17
|
13.0907
|
14.0307
|
14.3271
|
14.5721
|
mp-2533
|
0
|
176550456666626.38
|
462192251998140.94
|
857758897509832.9
|
1497059270200334.2
|
data_[Nb2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.0043]
_cell_length_b [5.0043]
_cell_length_c [2.9331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [NbO2]
_chemical_formula_sum '[Nb2 O4]'
_cell_volume [73.4531]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.0000 0.0000 1
O O1 4 0.2116 0.7884 0.5000 1
]
|
0.0
|
Ricci_MP
|
NbO2
|
14.2469
|
14.6648
|
14.9334
|
15.1752
|
mp-2533
|
1
|
167680161002089.2
|
452763937578346.4
|
843136079086264.0
|
1473668237958453.2
|
data_[Nb2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [5.0043]
_cell_length_b [5.0043]
_cell_length_c [2.9331]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [NbO2]
_chemical_formula_sum '[Nb2 O4]'
_cell_volume [73.4531]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 2 0.0000 0.0000 0.0000 1
O O1 4 0.2116 0.7884 0.5000 1
]
|
0.0
|
Ricci_MP
|
NbO2
|
14.2245
|
14.6559
|
14.9259
|
15.1684
|
mp-2536
|
0
|
29023323041180.63
|
89708012610363.62
|
203644215882259.1
|
503513300625052.0
|
data_[Ni8B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [4.9673]
_cell_length_b [4.9673]
_cell_length_c [4.2561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ni2B]
_chemical_formula_sum '[Ni8 B4]'
_cell_volume [105.0158]
_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
[
Ni Ni0 8 0.1702 0.3298 0.5000 1
B B1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ni2B
|
13.4627
|
13.9528
|
14.3089
|
14.702
|
mp-2536
|
1
|
30507316708788.395
|
92224875219924.28
|
204628879163363.84
|
497017664888277.25
|
data_[Ni8B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [4.9673]
_cell_length_b [4.9673]
_cell_length_c [4.2561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ni2B]
_chemical_formula_sum '[Ni8 B4]'
_cell_volume [105.0158]
_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
[
Ni Ni0 8 0.1702 0.3298 0.5000 1
B B1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Ni2B
|
13.4844
|
13.9648
|
14.311
|
14.6964
|
mp-2537
|
0
|
190107914915958.16
|
121691637509668.5
|
20345517009224.285
|
14453421307109.244
|
data_[Nd8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.9180]
_cell_length_b [7.9180]
_cell_length_c [7.9180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NdS2]
_chemical_formula_sum '[Nd8 S16]'
_cell_volume [496.4176]
_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 0.0000 1
S S1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
NdS2
|
14.279
|
14.0853
|
13.3085
|
13.16
|
mp-2537
|
1
|
176204825428281.44
|
108248109291933.36
|
14221260177151.102
|
19738245509652.52
|
data_[Nd8S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.9180]
_cell_length_b [7.9180]
_cell_length_c [7.9180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NdS2]
_chemical_formula_sum '[Nd8 S16]'
_cell_volume [496.4176]
_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 0.0000 1
S S1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
NdS2
|
14.246
|
14.0344
|
13.1529
|
13.2953
|
mp-2538
|
0
|
850438749439991.5
|
1420524050067491.8
|
1687690612586408.2
|
1748007708431014.8
|
data_[Y10Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.4594]
_cell_length_b [8.4594]
_cell_length_c [6.3876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Y5Si3]
_chemical_formula_sum '[Y10 Si6]'
_cell_volume [395.8619]
_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
[
Y Y0 6 0.0000 0.2434 0.2500 1
Y Y1 4 0.3333 0.6667 0.5000 1
Si Si2 6 0.0000 0.3944 0.7500 1
]
|
0.0
|
Ricci_MP
|
Y5Si3
|
14.9296
|
15.1524
|
15.2273
|
15.2425
|
mp-2538
|
1
|
856820556464396.9
|
1458290424417233.0
|
1727364428619665.8
|
1765986549146014.2
|
data_[Y10Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [8.4594]
_cell_length_b [8.4594]
_cell_length_c [6.3876]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Y5Si3]
_chemical_formula_sum '[Y10 Si6]'
_cell_volume [395.8619]
_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
[
Y Y0 6 0.0000 0.2434 0.2500 1
Y Y1 4 0.3333 0.6667 0.5000 1
Si Si2 6 0.0000 0.3944 0.7500 1
]
|
0.0
|
Ricci_MP
|
Y5Si3
|
14.9329
|
15.1638
|
15.2374
|
15.247
|
mp-2540
|
0
|
86010974817244.31
|
238214962678872.75
|
561222907560572.8
|
1248680850080617.0
|
data_[V1Tc1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.0260]
_cell_length_b [3.0260]
_cell_length_c [3.0260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [VTc]
_chemical_formula_sum '[V1 Tc1]'
_cell_volume [27.7069]
_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
Tc Tc1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
VTc
|
13.9346
|
14.377
|
14.7491
|
15.0965
|
mp-2540
|
1
|
64894242751552.586
|
208339762300301.84
|
496430700975542.5
|
1116698469758226.0
|
data_[V1Tc1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.0260]
_cell_length_b [3.0260]
_cell_length_c [3.0260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [VTc]
_chemical_formula_sum '[V1 Tc1]'
_cell_volume [27.7069]
_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
Tc Tc1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
VTc
|
13.8122
|
14.3188
|
14.6959
|
15.0479
|
mp-2541
|
0
|
207479328611200.62
|
351271274911159.8
|
470557603317123.75
|
643310734858060.4
|
data_[Sm1Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6531]
_cell_length_b [3.6531]
_cell_length_c [4.3188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SmTl]
_chemical_formula_sum '[Sm1 Tl1]'
_cell_volume [57.6366]
_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
[
Sm Sm0 1 0.0000 0.0000 0.0000 1
Tl Tl1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
SmTl
|
14.317
|
14.5456
|
14.6726
|
14.8084
|
mp-2541
|
1
|
223988180046187.3
|
334370212788443.06
|
451624688093678.5
|
640555890376133.4
|
data_[Sm1Tl1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6531]
_cell_length_b [3.6531]
_cell_length_c [4.3188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SmTl]
_chemical_formula_sum '[Sm1 Tl1]'
_cell_volume [57.6366]
_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
[
Sm Sm0 1 0.0000 0.0000 0.0000 1
Tl Tl1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
SmTl
|
14.3502
|
14.5242
|
14.6548
|
14.8066
|
mp-2542
|
0
|
1016079263369042.8
|
1607189284423164.8
|
2040984407391614.8
|
2527805684680173.0
|
data_[Be2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [2.7097]
_cell_length_b [2.7097]
_cell_length_c [4.4020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [BeO]
_chemical_formula_sum '[Be2 O2]'
_cell_volume [27.9917]
_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
[
Be Be0 2 0.3333 0.6667 0.5000 1
O O1 2 0.3333 0.6667 0.1223 1
]
|
7.459796799840051
|
Ricci_MP
|
BeO
|
15.0069
|
15.2061
|
15.3098
|
15.4027
|
mp-2542
|
1
|
281445805806563.47
|
664342911191829.6
|
1074828818214854.4
|
1654521995220972.8
|
data_[Be2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [2.7097]
_cell_length_b [2.7097]
_cell_length_c [4.4020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [BeO]
_chemical_formula_sum '[Be2 O2]'
_cell_volume [27.9917]
_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
[
Be Be0 2 0.3333 0.6667 0.5000 1
O O1 2 0.3333 0.6667 0.1223 1
]
|
7.459796799840051
|
Ricci_MP
|
BeO
|
14.4494
|
14.8224
|
15.0313
|
15.2187
|
mp-2544
|
0
|
76988011108798.23
|
132654885324262.08
|
184688830314525.44
|
272706087578465.72
|
data_[Zr6Be51]
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 [R-3m]
_cell_length_a [7.5157]
_cell_length_b [7.5157]
_cell_length_c [10.9705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zr2Be17]
_chemical_formula_sum '[Zr6 Be51]'
_cell_volume [536.6526]
_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
[
Zr Zr0 6 0.0000 0.0000 0.1626 1
Be Be1 18 0.0000 0.2867 0.5000 1
Be Be2 18 0.0016 0.5008 0.6579 1
Be Be3 9 0.0000 0.5000 0.0000 1
Be Be4 6 0.0000 0.0000 0.4035 1
]
|
0.0
|
Ricci_MP
|
Zr2Be17
|
13.8864
|
14.1227
|
14.2664
|
14.4357
|
mp-2544
|
1
|
64801479189257.41
|
110335394725861.0
|
165128788863945.28
|
259172005850459.6
|
data_[Zr6Be51]
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 [R-3m]
_cell_length_a [7.5157]
_cell_length_b [7.5157]
_cell_length_c [10.9705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zr2Be17]
_chemical_formula_sum '[Zr6 Be51]'
_cell_volume [536.6526]
_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
[
Zr Zr0 6 0.0000 0.0000 0.1626 1
Be Be1 18 0.0000 0.2867 0.5000 1
Be Be2 18 0.0016 0.5008 0.6579 1
Be Be3 9 0.0000 0.5000 0.0000 1
Be Be4 6 0.0000 0.0000 0.4035 1
]
|
0.0
|
Ricci_MP
|
Zr2Be17
|
13.8116
|
14.0427
|
14.2178
|
14.4136
|
mp-2545
|
0
|
25252301622455.645
|
11623581449434.443
|
49223305732120.4
|
57000977276853.47
|
data_[Yb1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7545]
_cell_length_b [3.7545]
_cell_length_c [3.7545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YbHg]
_chemical_formula_sum '[Yb1 Hg1]'
_cell_volume [52.9244]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 1 0.5000 0.5000 0.5000 1
Hg Hg1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
YbHg
|
13.4023
|
13.0653
|
13.6922
|
13.7559
|
mp-2545
|
1
|
24429138755267.586
|
12378509339032.4
|
52144276965521.88
|
62983622216901.98
|
data_[Yb1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7545]
_cell_length_b [3.7545]
_cell_length_c [3.7545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YbHg]
_chemical_formula_sum '[Yb1 Hg1]'
_cell_volume [52.9244]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 1 0.5000 0.5000 0.5000 1
Hg Hg1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
YbHg
|
13.3879
|
13.0927
|
13.7172
|
13.7992
|
mp-2547
|
0
|
112521781662859.69
|
1038093727297533.6
|
1645209014172315.8
|
2234967935091948.8
|
data_[Yb1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4528]
_cell_length_b [3.4528]
_cell_length_c [3.4528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YbPd]
_chemical_formula_sum '[Yb1 Pd1]'
_cell_volume [41.1651]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 1 0.5000 0.5000 0.5000 1
Pd Pd1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
YbPd
|
14.0512
|
15.0162
|
15.2162
|
15.3493
|
mp-2547
|
1
|
353304413107546.5
|
1048063418453100.0
|
1643040155816148.8
|
2349259460070609.0
|
data_[Yb1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4528]
_cell_length_b [3.4528]
_cell_length_c [3.4528]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [YbPd]
_chemical_formula_sum '[Yb1 Pd1]'
_cell_volume [41.1651]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 1 0.5000 0.5000 0.5000 1
Pd Pd1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
YbPd
|
14.5481
|
15.0204
|
15.2156
|
15.3709
|
mp-2550
|
0
|
16133589144235.4
|
21086954243522.414
|
29901570730714.723
|
23330128833111.26
|
data_[Nd2Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.5083]
_cell_length_b [4.5083]
_cell_length_c [9.1894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NdTe2]
_chemical_formula_sum '[Nd2 Te4]'
_cell_volume [186.7746]
_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
[
Nd Nd0 2 0.0000 0.5000 0.7274 1
Te Te1 2 0.0000 0.0000 0.0000 1
Te Te2 2 0.0000 0.5000 0.3698 1
]
|
0.0
|
Ricci_MP
|
NdTe2
|
13.2077
|
13.324
|
13.4757
|
13.3679
|
mp-2550
|
1
|
9349430670931.451
|
17870517558956.78
|
24441927070788.902
|
23099259490127.246
|
data_[Nd2Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.5083]
_cell_length_b [4.5083]
_cell_length_c [9.1894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [NdTe2]
_chemical_formula_sum '[Nd2 Te4]'
_cell_volume [186.7746]
_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
[
Nd Nd0 2 0.0000 0.5000 0.7274 1
Te Te1 2 0.0000 0.0000 0.0000 1
Te Te2 2 0.0000 0.5000 0.3698 1
]
|
0.0
|
Ricci_MP
|
NdTe2
|
12.9708
|
13.2521
|
13.3881
|
13.3636
|
mp-2551
|
0
|
248854588053282.5
|
308761521044204.3
|
316302013431874.7
|
318374324157888.7
|
data_[Dy1Co5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9198]
_cell_length_b [4.9198]
_cell_length_c [3.9484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [DyCo5]
_chemical_formula_sum '[Dy1 Co5]'
_cell_volume [82.7631]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.0000 0.0000 0.0000 1
Co Co1 3 0.0000 0.5000 0.5000 1
Co Co2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
DyCo5
|
14.3959
|
14.4896
|
14.5001
|
14.5029
|
mp-2551
|
1
|
253477106706155.5
|
310495418639834.94
|
314182008711374.1
|
311791412399931.8
|
data_[Dy1Co5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.9198]
_cell_length_b [4.9198]
_cell_length_c [3.9484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [DyCo5]
_chemical_formula_sum '[Dy1 Co5]'
_cell_volume [82.7631]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.0000 0.0000 0.0000 1
Co Co1 3 0.0000 0.5000 0.5000 1
Co Co2 2 0.3333 0.6667 0.0000 1
]
|
0.0
|
Ricci_MP
|
DyCo5
|
14.4039
|
14.4921
|
14.4972
|
14.4939
|
mp-2552
|
0
|
1057341014661686.4
|
1334792200603013.2
|
1449887181827172.8
|
1430745188409889.0
|
data_[Te6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.0474]
_cell_length_b [5.0474]
_cell_length_c [13.2256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [TeO3]
_chemical_formula_sum '[Te6 O18]'
_cell_volume [291.7922]
_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
[
Te Te0 6 0.0000 0.0000 0.0000 1
O O1 18 0.0000 0.3641 0.7500 1
]
|
1.1504973096008
|
Ricci_MP
|
TeO3
|
15.0242
|
15.1254
|
15.1613
|
15.1556
|
mp-2552
|
1
|
256430587022795.84
|
604693212615235.4
|
974305843971974.4
|
1490695954193763.0
|
data_[Te6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [5.0474]
_cell_length_b [5.0474]
_cell_length_c [13.2256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [TeO3]
_chemical_formula_sum '[Te6 O18]'
_cell_volume [291.7922]
_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
[
Te Te0 6 0.0000 0.0000 0.0000 1
O O1 18 0.0000 0.3641 0.7500 1
]
|
1.1504973096008
|
Ricci_MP
|
TeO3
|
14.409
|
14.7815
|
14.9887
|
15.1734
|
mp-2554
|
0
|
92873784176474.06
|
123612193910525.48
|
168872062269834.84
|
242579698550561.75
|
data_[Al6V2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7665]
_cell_length_b [3.7665]
_cell_length_c [8.3114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Al3V]
_chemical_formula_sum '[Al6 V2]'
_cell_volume [117.9124]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.5000 0.2500 1
Al Al1 2 0.0000 0.0000 0.5000 1
V V2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Al3V
|
13.9679
|
14.0921
|
14.2276
|
14.3849
|
mp-2554
|
1
|
48360043080847.336
|
56464657095609.37
|
73920379770230.45
|
107876065899778.64
|
data_[Al6V2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7665]
_cell_length_b [3.7665]
_cell_length_c [8.3114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Al3V]
_chemical_formula_sum '[Al6 V2]'
_cell_volume [117.9124]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.5000 0.2500 1
Al Al1 2 0.0000 0.0000 0.5000 1
V V2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Al3V
|
13.6845
|
13.7518
|
13.8688
|
14.0329
|
mp-2557
|
0
|
294308293448196.2
|
618374118479013.4
|
802970402242620.6
|
910640606473463.2
|
data_[Zr4Al2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.9103]
_cell_length_b [4.9103]
_cell_length_c [5.9530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Zr2Al]
_chemical_formula_sum '[Zr4 Al2]'
_cell_volume [124.3053]
_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
[
Zr Zr0 2 0.0000 0.0000 0.0000 1
Zr Zr1 2 0.3333 0.6667 0.7500 1
Al Al2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Zr2Al
|
14.4688
|
14.7913
|
14.9047
|
14.9593
|
mp-2557
|
1
|
301265586754460.7
|
626791899150086.9
|
814391925024305.0
|
939991474502003.6
|
data_[Zr4Al2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.9103]
_cell_length_b [4.9103]
_cell_length_c [5.9530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Zr2Al]
_chemical_formula_sum '[Zr4 Al2]'
_cell_volume [124.3053]
_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
[
Zr Zr0 2 0.0000 0.0000 0.0000 1
Zr Zr1 2 0.3333 0.6667 0.7500 1
Al Al2 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
Zr2Al
|
14.4789
|
14.7971
|
14.9108
|
14.9731
|
mp-2559
|
0
|
2670081243379.713
|
407078971912.536
|
238798487323.4217
|
114506808702.8963
|
data_[Se4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.4195]
_cell_length_b [5.4195]
_cell_length_c [5.4195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SeS]
_chemical_formula_sum '[Se4 S4]'
_cell_volume [159.1727]
_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
[
Se Se0 4 0.0000 0.0000 0.5000 1
S S1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SeS
|
12.4265
|
11.6097
|
11.378
|
11.0588
|
mp-2559
|
1
|
7877636201.302857
|
9801797587.569126
|
91718890228.42964
|
43753149867.29669
|
data_[Se4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.4195]
_cell_length_b [5.4195]
_cell_length_c [5.4195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [SeS]
_chemical_formula_sum '[Se4 S4]'
_cell_volume [159.1727]
_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
[
Se Se0 4 0.0000 0.0000 0.5000 1
S S1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SeS
|
9.8964
|
9.9913
|
10.9625
|
10.641
|
mp-2560
|
0
|
284985570998762.25
|
461233737012312.94
|
590145823255465.2
|
797854226149977.6
|
data_[Ti3Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1399]
_cell_length_b [4.1399]
_cell_length_c [4.1399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ti3Hg]
_chemical_formula_sum '[Ti3 Hg1]'
_cell_volume [70.9553]
_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 3 0.0000 0.5000 0.5000 1
Hg Hg1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ti3Hg
|
14.4548
|
14.6639
|
14.771
|
14.9019
|
mp-2560
|
1
|
298318680400425.0
|
460798687686447.75
|
576349328878825.5
|
776634848104659.5
|
data_[Ti3Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1399]
_cell_length_b [4.1399]
_cell_length_c [4.1399]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ti3Hg]
_chemical_formula_sum '[Ti3 Hg1]'
_cell_volume [70.9553]
_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 3 0.0000 0.5000 0.5000 1
Hg Hg1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ti3Hg
|
14.4747
|
14.6635
|
14.7607
|
14.8902
|
mp-2562
|
0
|
546296720984666.5
|
1048005420084207.0
|
1536508985467369.0
|
2320941481229540.0
|
data_[Mn2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.9525]
_cell_length_b [3.9525]
_cell_length_c [6.2974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [MnS]
_chemical_formula_sum '[Mn2 S2]'
_cell_volume [85.1984]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.3333 0.6667 0.9983 1
S S1 2 0.3333 0.6667 0.6267 1
]
|
0.0
|
Ricci_MP
|
MnS
|
14.7374
|
15.0204
|
15.1865
|
15.3657
|
mp-2562
|
1
|
526381483793177.8
|
1013894862460355.4
|
1507041032132980.0
|
2306875121761904.5
|
data_[Mn2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.9525]
_cell_length_b [3.9525]
_cell_length_c [6.2974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [MnS]
_chemical_formula_sum '[Mn2 S2]'
_cell_volume [85.1984]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.3333 0.6667 0.9983 1
S S1 2 0.3333 0.6667 0.6267 1
]
|
0.0
|
Ricci_MP
|
MnS
|
14.7213
|
15.006
|
15.1781
|
15.363
|
mp-2563
|
0
|
999571010168868.4
|
3382055106840175.5
|
5989442305284786.0
|
8414337880278146.0
|
data_[Ce4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9261]
_cell_length_b [5.9261]
_cell_length_c [5.9261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CeSe]
_chemical_formula_sum '[Ce4 Se4]'
_cell_volume [208.1140]
_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
[
Ce Ce0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CeSe
|
14.9998
|
15.5292
|
15.7774
|
15.925
|
mp-2563
|
1
|
966267713358666.0
|
3341990166564573.0
|
5968667596377076.0
|
8431435842063688.0
|
data_[Ce4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.9261]
_cell_length_b [5.9261]
_cell_length_c [5.9261]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CeSe]
_chemical_formula_sum '[Ce4 Se4]'
_cell_volume [208.1140]
_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
[
Ce Ce0 4 0.0000 0.0000 0.0000 1
Se Se1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
CeSe
|
14.9851
|
15.524
|
15.7759
|
15.9259
|
mp-2564
|
0
|
46869561609867.72
|
56863594397313.17
|
41262325646937.086
|
9493732194103.38
|
data_[Sr1Mg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1958]
_cell_length_b [4.1958]
_cell_length_c [4.1958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SrMg]
_chemical_formula_sum '[Sr1 Mg1]'
_cell_volume [73.8651]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.5000 0.5000 0.5000 1
Mg Mg1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SrMg
|
13.6709
|
13.7548
|
13.6156
|
12.9774
|
mp-2564
|
1
|
58499486738776.54
|
68886054724185.79
|
52832255145766.96
|
15491041293781.877
|
data_[Sr1Mg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.1958]
_cell_length_b [4.1958]
_cell_length_c [4.1958]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [SrMg]
_chemical_formula_sum '[Sr1 Mg1]'
_cell_volume [73.8651]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.5000 0.5000 0.5000 1
Mg Mg1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SrMg
|
13.7672
|
13.8381
|
13.7229
|
13.1901
|
mp-2565
|
0
|
153999648825332.78
|
123816295903333.69
|
99104644055375.95
|
75083911986334.64
|
data_[S16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [11.8684]
_cell_length_b [11.8684]
_cell_length_c [4.2480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [S2N]
_chemical_formula_sum '[S16 N8]'
_cell_volume [598.3706]
_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
[
S S0 8 0.1514 0.6538 0.8121 1
S S1 4 0.1175 0.1175 0.1105 1
S S2 4 0.1809 0.8191 0.6741 1
N N3 8 0.0790 0.2437 0.1613 1
]
|
1.7095007682367802
|
Ricci_MP
|
S2N
|
14.1875
|
14.0928
|
13.9961
|
13.8755
|
mp-2565
|
1
|
593943654130019.9
|
564465515793443.8
|
472241151512512.7
|
357499139043788.25
|
data_[S16N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [11.8684]
_cell_length_b [11.8684]
_cell_length_c [4.2480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [S2N]
_chemical_formula_sum '[S16 N8]'
_cell_volume [598.3706]
_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
[
S S0 8 0.1514 0.6538 0.8121 1
S S1 4 0.1175 0.1175 0.1105 1
S S2 4 0.1809 0.8191 0.6741 1
N N3 8 0.0790 0.2437 0.1613 1
]
|
1.7095007682367802
|
Ricci_MP
|
S2N
|
14.7737
|
14.7516
|
14.6742
|
14.5533
|
mp-2567
|
0
|
2642600862650047.5
|
4770285367531813.0
|
6328023016452936.0
|
7313664666143648.0
|
data_[V6Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.7024]
_cell_length_b [4.7024]
_cell_length_c [4.7024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [V3Si]
_chemical_formula_sum '[V6 Si2]'
_cell_volume [103.9809]
_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
Si Si1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
V3Si
|
15.422
|
15.6785
|
15.8013
|
15.8641
|
mp-2567
|
1
|
2691112257096616.5
|
4824177555963435.0
|
6376292463423077.0
|
7342220698802958.0
|
data_[V6Si2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.7024]
_cell_length_b [4.7024]
_cell_length_c [4.7024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [V3Si]
_chemical_formula_sum '[V6 Si2]'
_cell_volume [103.9809]
_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
Si Si1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
V3Si
|
15.4299
|
15.6834
|
15.8046
|
15.8658
|
mp-2570
|
0
|
830029553303009.5
|
98380544577174.58
|
4705126888.435036
|
9040296499649.076
|
data_[Pu8Fe16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.8030]
_cell_length_b [6.8030]
_cell_length_c [6.8030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PuFe2]
_chemical_formula_sum '[Pu8 Fe16]'
_cell_volume [314.8500]
_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
[
Pu Pu0 8 0.0000 0.0000 0.5000 1
Fe Fe1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
PuFe2
|
14.9191
|
13.9929
|
9.6726
|
12.9562
|
mp-2570
|
1
|
790359520122232.6
|
82786289285359.95
|
506169531939.76447
|
11904393779902.756
|
data_[Pu8Fe16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.8030]
_cell_length_b [6.8030]
_cell_length_c [6.8030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [PuFe2]
_chemical_formula_sum '[Pu8 Fe16]'
_cell_volume [314.8500]
_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
[
Pu Pu0 8 0.0000 0.0000 0.5000 1
Fe Fe1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
PuFe2
|
14.8978
|
13.918
|
11.7043
|
13.0757
|
mp-2571
|
0
|
60215022437530.48
|
161053862698814.38
|
206780825250726.28
|
216087793812231.72
|
data_[Rb16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.3832]
_cell_length_b [9.3832]
_cell_length_c [9.3832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Rb2O3]
_chemical_formula_sum '[Rb16 O24]'
_cell_volume [826.1275]
_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
[
Rb Rb0 16 0.0512 0.5512 0.9488 1
O O1 24 0.0000 0.2500 0.8000 1
]
|
0.0
|
Ricci_MP
|
Rb2O3
|
13.7797
|
14.207
|
14.3155
|
14.3346
|
mp-2571
|
1
|
63387307192368.4
|
167667018944159.34
|
214815031288879.56
|
224443248170514.38
|
data_[Rb16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-43d]
_cell_length_a [9.3832]
_cell_length_b [9.3832]
_cell_length_c [9.3832]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [220]
_chemical_formula_structural [Rb2O3]
_chemical_formula_sum '[Rb16 O24]'
_cell_volume [826.1275]
_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
[
Rb Rb0 16 0.0512 0.5512 0.9488 1
O O1 24 0.0000 0.2500 0.8000 1
]
|
0.0
|
Ricci_MP
|
Rb2O3
|
13.802
|
14.2244
|
14.3321
|
14.3511
|
mp-2572
|
0
|
323325732533528.7
|
644586327230691.4
|
709998888155892.1
|
679303143601865.2
|
data_[Sr4Mg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.4764]
_cell_length_b [6.4764]
_cell_length_c [10.3648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SrMg2]
_chemical_formula_sum '[Sr4 Mg8]'
_cell_volume [376.4904]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.3333 0.6667 0.9395 1
Mg Mg1 6 0.1659 0.3318 0.2500 1
Mg Mg2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SrMg2
|
14.5096
|
14.8093
|
14.8513
|
14.8321
|
mp-2572
|
1
|
374162079834026.56
|
711568111299439.9
|
741955408603105.6
|
677679526626809.9
|
data_[Sr4Mg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [6.4764]
_cell_length_b [6.4764]
_cell_length_c [10.3648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SrMg2]
_chemical_formula_sum '[Sr4 Mg8]'
_cell_volume [376.4904]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.3333 0.6667 0.9395 1
Mg Mg1 6 0.1659 0.3318 0.2500 1
Mg Mg2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
SrMg2
|
14.5731
|
14.8522
|
14.8704
|
14.831
|
mp-2573
|
0
|
40162517521729.62
|
50551342032888.31
|
18460307211164.04
|
25486980300878.074
|
data_[Np1Al3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2590]
_cell_length_b [4.2590]
_cell_length_c [4.2590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NpAl3]
_chemical_formula_sum '[Np1 Al3]'
_cell_volume [77.2567]
_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
[
Np Np0 1 0.0000 0.0000 0.0000 1
Al Al1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NpAl3
|
13.6038
|
13.7037
|
13.2662
|
13.4063
|
mp-2573
|
1
|
34087338423583.59
|
47306946597559.47
|
16745851805275.203
|
28802693029273.043
|
data_[Np1Al3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Np 1.3600 1.7500 1.0000
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2590]
_cell_length_b [4.2590]
_cell_length_c [4.2590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [NpAl3]
_chemical_formula_sum '[Np1 Al3]'
_cell_volume [77.2567]
_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
[
Np Np0 1 0.0000 0.0000 0.0000 1
Al Al1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NpAl3
|
13.5326
|
13.6749
|
13.2239
|
13.4594
|
mp-2574
|
0
|
2183225310872328.8
|
2633203267998546.5
|
2865002114959948.5
|
3020974150319606.0
|
data_[Zr2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [3.6438]
_cell_length_b [3.6438]
_cell_length_c [5.3146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [ZrO2]
_chemical_formula_sum '[Zr2 O4]'
_cell_volume [70.5633]
_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
[
Zr Zr0 2 0.0000 0.0000 0.0000 1
O O1 4 0.0000 0.5000 0.3060 1
]
|
3.8737990006176704
|
Ricci_MP
|
ZrO2
|
15.3391
|
15.4205
|
15.4571
|
15.4801
|
mp-2574
|
1
|
453758106259797.06
|
904714532884210.6
|
1388195521589546.0
|
2067225296567708.8
|
data_[Zr2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/nmc]
_cell_length_a [3.6438]
_cell_length_b [3.6438]
_cell_length_c [5.3146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [137]
_chemical_formula_structural [ZrO2]
_chemical_formula_sum '[Zr2 O4]'
_cell_volume [70.5633]
_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
[
Zr Zr0 2 0.0000 0.0000 0.0000 1
O O1 4 0.0000 0.5000 0.3060 1
]
|
3.8737990006176704
|
Ricci_MP
|
ZrO2
|
14.6568
|
14.9565
|
15.1425
|
15.3154
|
mp-2576
|
0
|
1136686529563251.8
|
1643051250684074.2
|
1746447752020380.8
|
765101453548855.0
|
data_[Sr8Ge4]
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 [8.1893]
_cell_length_b [5.1963]
_cell_length_c [9.6782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr2Ge]
_chemical_formula_sum '[Sr8 Ge4]'
_cell_volume [411.8521]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0184 0.2500 0.8264 1
Sr Sr1 4 0.1508 0.2500 0.4219 1
Ge Ge2 4 0.2478 0.7500 0.6020 1
]
|
0.37759876813329
|
Ricci_MP
|
Sr2Ge
|
15.0556
|
15.2157
|
15.2422
|
14.8837
|
mp-2576
|
1
|
342313716391968.2
|
1016255758323504.4
|
1882326159709524.8
|
2942298349222754.5
|
data_[Sr8Ge4]
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 [8.1893]
_cell_length_b [5.1963]
_cell_length_c [9.6782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr2Ge]
_chemical_formula_sum '[Sr8 Ge4]'
_cell_volume [411.8521]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0184 0.2500 0.8264 1
Sr Sr1 4 0.1508 0.2500 0.4219 1
Ge Ge2 4 0.2478 0.7500 0.6020 1
]
|
0.37759876813329
|
Ricci_MP
|
Sr2Ge
|
14.5344
|
15.007
|
15.2747
|
15.4687
|
mp-2577
|
0
|
18253785575244.992
|
55311348420977.79
|
68786393365941.27
|
39415763892964.5
|
data_[Mn3Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.6056]
_cell_length_b [3.6056]
_cell_length_c [3.6056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Mn3Rh]
_chemical_formula_sum '[Mn3 Rh1]'
_cell_volume [46.8738]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 3 0.0000 0.5000 0.5000 1
Rh Rh1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Mn3Rh
|
13.2614
|
13.7428
|
13.8375
|
13.5957
|
mp-2577
|
1
|
20009505992228.293
|
59200698402236.6
|
74561969937686.52
|
44608132341070.74
|
data_[Mn3Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.6056]
_cell_length_b [3.6056]
_cell_length_c [3.6056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Mn3Rh]
_chemical_formula_sum '[Mn3 Rh1]'
_cell_volume [46.8738]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 3 0.0000 0.5000 0.5000 1
Rh Rh1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Mn3Rh
|
13.3012
|
13.7723
|
13.8725
|
13.6494
|
mp-2578
|
0
|
452284329830291.7
|
1105958306924251.6
|
1884163937088553.5
|
3103104911526301.0
|
data_[Ni1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8995]
_cell_length_b [3.8995]
_cell_length_c [5.2425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NiTe2]
_chemical_formula_sum '[Ni1 Te2]'
_cell_volume [69.0362]
_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
[
Ni Ni0 1 0.0000 0.0000 0.0000 1
Te Te1 2 0.3333 0.6667 0.2475 1
]
|
0.0
|
Ricci_MP
|
NiTe2
|
14.6554
|
15.0437
|
15.2751
|
15.4918
|
mp-2578
|
1
|
465954417010452.8
|
1142632199928554.2
|
1940470870522428.0
|
3183399997783756.0
|
data_[Ni1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8995]
_cell_length_b [3.8995]
_cell_length_c [5.2425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NiTe2]
_chemical_formula_sum '[Ni1 Te2]'
_cell_volume [69.0362]
_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
[
Ni Ni0 1 0.0000 0.0000 0.0000 1
Te Te1 2 0.3333 0.6667 0.2475 1
]
|
0.0
|
Ricci_MP
|
NiTe2
|
14.6683
|
15.0579
|
15.2879
|
15.5029
|
mp-2579
|
0
|
18605763979263.547
|
72771274925684.7
|
191043848775030.16
|
529814528488717.75
|
data_[Ho8Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6802]
_cell_length_b [7.6802]
_cell_length_c [7.6802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HoPt2]
_chemical_formula_sum '[Ho8 Pt16]'
_cell_volume [453.0170]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.0000 0.0000 0.0000 1
Pt Pt1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
HoPt2
|
13.2696
|
13.862
|
14.2811
|
14.7241
|
mp-2579
|
1
|
23709467629644.53
|
76892145350716.9
|
192586346860632.38
|
529826782163154.0
|
data_[Ho8Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6802]
_cell_length_b [7.6802]
_cell_length_c [7.6802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [HoPt2]
_chemical_formula_sum '[Ho8 Pt16]'
_cell_volume [453.0170]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.0000 0.0000 0.0000 1
Pt Pt1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
HoPt2
|
13.3749
|
13.8859
|
14.2846
|
14.7241
|
mp-2580
|
0
|
651425126791050.1
|
1695198624576212.8
|
3014174228187138.5
|
4964273498997301.0
|
data_[Nb4B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3177]
_cell_length_b [8.7808]
_cell_length_c [3.1830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NbB]
_chemical_formula_sum '[Nb4 B4]'
_cell_volume [92.7277]
_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
[
Nb Nb0 4 0.0000 0.1454 0.2500 1
B B1 4 0.0000 0.4420 0.2500 1
]
|
0.0
|
Ricci_MP
|
NbB
|
14.8139
|
15.2292
|
15.4792
|
15.6959
|
mp-2580
|
1
|
596391570068824.6
|
1614346418123244.2
|
2918860797788617.0
|
4889946752494980.0
|
data_[Nb4B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3177]
_cell_length_b [8.7808]
_cell_length_c [3.1830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NbB]
_chemical_formula_sum '[Nb4 B4]'
_cell_volume [92.7277]
_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
[
Nb Nb0 4 0.0000 0.1454 0.2500 1
B B1 4 0.0000 0.4420 0.2500 1
]
|
0.0
|
Ricci_MP
|
NbB
|
14.7755
|
15.208
|
15.4652
|
15.6893
|
mp-2582
|
0
|
214394681333569.7
|
619984664431647.6
|
1122966668799381.6
|
1992681779866484.8
|
data_[Ti8Si16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [4.8085]
_cell_length_b [8.2605]
_cell_length_c [8.5672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [TiSi2]
_chemical_formula_sum '[Ti8 Si16]'
_cell_volume [340.2937]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.0000 0.0000 0.0000 1
Si Si1 16 0.0000 0.1633 0.5000 1
]
|
0.0
|
Ricci_MP
|
TiSi2
|
14.3312
|
14.7924
|
15.0504
|
15.2994
|
mp-2582
|
1
|
222681362546216.4
|
626242000008966.9
|
1131505958937943.0
|
2005316970976778.8
|
data_[Ti8Si16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [4.8085]
_cell_length_b [8.2605]
_cell_length_c [8.5672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [TiSi2]
_chemical_formula_sum '[Ti8 Si16]'
_cell_volume [340.2937]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.0000 0.0000 0.0000 1
Si Si1 16 0.0000 0.1633 0.5000 1
]
|
0.0
|
Ricci_MP
|
TiSi2
|
14.3477
|
14.7967
|
15.0537
|
15.3022
|
mp-2585
|
0
|
26871597119369.68
|
50837710210763.72
|
86467027137356.8
|
146176024119111.66
|
data_[Sr10Sb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [9.5954]
_cell_length_b [9.5954]
_cell_length_c [7.4636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Sr5Sb3]
_chemical_formula_sum '[Sr10 Sb6]'
_cell_volume [595.1183]
_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
[
Sr Sr0 6 0.0000 0.2532 0.2500 1
Sr Sr1 4 0.3333 0.6667 0.0000 1
Sb Sb2 6 0.0000 0.3902 0.7500 1
]
|
0.0
|
Ricci_MP
|
Sr5Sb3
|
13.4293
|
13.7062
|
13.9369
|
14.1649
|
mp-2585
|
1
|
18392749598528.95
|
42652798044544.5
|
75849297402480.8
|
125293153869094.94
|
data_[Sr10Sb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mcm]
_cell_length_a [9.5954]
_cell_length_b [9.5954]
_cell_length_c [7.4636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [193]
_chemical_formula_structural [Sr5Sb3]
_chemical_formula_sum '[Sr10 Sb6]'
_cell_volume [595.1183]
_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
[
Sr Sr0 6 0.0000 0.2532 0.2500 1
Sr Sr1 4 0.3333 0.6667 0.0000 1
Sb Sb2 6 0.0000 0.3902 0.7500 1
]
|
0.0
|
Ricci_MP
|
Sr5Sb3
|
13.2646
|
13.6299
|
13.88
|
14.0979
|
mp-2588
|
0
|
445686699123468.5
|
717835852933656.1
|
887208897911211.5
|
954048302879308.4
|
data_[Y9Co27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9941]
_cell_length_b [4.9941]
_cell_length_c [24.3783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [YCo3]
_chemical_formula_sum '[Y9 Co27]'
_cell_volume [526.5690]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 6 0.0000 0.0000 0.1397 1
Y Y1 3 0.0000 0.0000 0.0000 1
Co Co2 18 0.0023 0.5011 0.9190 1
Co Co3 6 0.0000 0.0000 0.3347 1
Co Co4 3 -0.0000 -0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
YCo3
|
14.649
|
14.856
|
14.948
|
14.9796
|
mp-2588
|
1
|
423067125233974.56
|
695912999441470.9
|
871254873976351.6
|
943950762188271.4
|
data_[Y9Co27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9941]
_cell_length_b [4.9941]
_cell_length_c [24.3783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [YCo3]
_chemical_formula_sum '[Y9 Co27]'
_cell_volume [526.5690]
_cell_formula_units_Z [9]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 6 0.0000 0.0000 0.1397 1
Y Y1 3 0.0000 0.0000 0.0000 1
Co Co2 18 0.0023 0.5011 0.9190 1
Co Co3 6 0.0000 0.0000 0.3347 1
Co Co4 3 -0.0000 -0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
YCo3
|
14.6264
|
14.8426
|
14.9401
|
14.9749
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.