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-1562
|
0
|
2596605134728.3374
|
16542930016409.805
|
42976032248565.29
|
76436252507222.12
|
data_[Th8Be104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [Fm-3c]
_cell_length_a [10.3392]
_cell_length_b [10.3392]
_cell_length_c [10.3392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [226]
_chemical_formula_structural [ThBe13]
_chemical_formula_sum '[Th8 Be104]'
_cell_volume [1105.2379]
_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
[
Th Th0 8 0.2500 0.2500 0.2500 1
Be Be1 96 0.0000 0.1128 0.1750 1
Be Be2 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ThBe13
|
12.4144
|
13.2186
|
13.6332
|
13.8833
|
mp-1562
|
1
|
9458494320.439283
|
3303131663865.788
|
16590074004351.936
|
40922835329063.305
|
data_[Th8Be104]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [Fm-3c]
_cell_length_a [10.3392]
_cell_length_b [10.3392]
_cell_length_c [10.3392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [226]
_chemical_formula_structural [ThBe13]
_chemical_formula_sum '[Th8 Be104]'
_cell_volume [1105.2379]
_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
[
Th Th0 8 0.2500 0.2500 0.2500 1
Be Be1 96 0.0000 0.1128 0.1750 1
Be Be2 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
ThBe13
|
9.9758
|
12.5189
|
13.2198
|
13.612
|
mp-1563
|
0
|
206367170012312.6
|
696260229946397.6
|
1381652246365064.2
|
2636210930587096.5
|
data_[Ca4Si4]
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 [Cmcm]
_cell_length_a [4.5600]
_cell_length_b [10.7053]
_cell_length_c [3.9015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaSi]
_chemical_formula_sum '[Ca4 Si4]'
_cell_volume [190.4594]
_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 0.0000 0.1386 0.2500 1
Si Si1 4 0.0000 0.4310 0.2500 1
]
|
0.0
|
Ricci_MP
|
CaSi
|
14.3146
|
14.8428
|
15.1404
|
15.421
|
mp-1563
|
1
|
239966105834200.1
|
756402626691225.5
|
1460995697672461.2
|
2732223985997075.5
|
data_[Ca4Si4]
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 [Cmcm]
_cell_length_a [4.5600]
_cell_length_b [10.7053]
_cell_length_c [3.9015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaSi]
_chemical_formula_sum '[Ca4 Si4]'
_cell_volume [190.4594]
_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 0.0000 0.1386 0.2500 1
Si Si1 4 0.0000 0.4310 0.2500 1
]
|
0.0
|
Ricci_MP
|
CaSi
|
14.3801
|
14.8788
|
15.1646
|
15.4365
|
mp-1564
|
0
|
492522526131017.75
|
1551815246133226.0
|
2902769741251475.0
|
5271059105907600.0
|
data_[Na8Tl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6777]
_cell_length_b [7.6777]
_cell_length_c [7.6777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NaTl]
_chemical_formula_sum '[Na8 Tl8]'
_cell_volume [452.5695]
_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
[
Na Na0 8 0.0000 0.0000 0.5000 1
Tl Tl1 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
NaTl
|
14.6924
|
15.1908
|
15.4628
|
15.7219
|
mp-1564
|
1
|
628362031498589.6
|
1646457936578207.0
|
3076487431048361.0
|
5584242340624519.0
|
data_[Na8Tl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.6777]
_cell_length_b [7.6777]
_cell_length_c [7.6777]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [NaTl]
_chemical_formula_sum '[Na8 Tl8]'
_cell_volume [452.5695]
_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
[
Na Na0 8 0.0000 0.0000 0.5000 1
Tl Tl1 8 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
NaTl
|
14.7982
|
15.2166
|
15.4881
|
15.747
|
mp-1565
|
0
|
2295814699236141.0
|
3629951913065294.5
|
4604659406643058.0
|
5685179170053996.0
|
data_[Zr4O8]
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 [Fm-3m]
_cell_length_a [5.1500]
_cell_length_b [5.1500]
_cell_length_c [5.1500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZrO2]
_chemical_formula_sum '[Zr4 O8]'
_cell_volume [136.5882]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.0000 1
O O1 8 0.2500 0.2500 0.2500 1
]
|
3.13430243283831
|
Ricci_MP
|
ZrO2
|
15.3609
|
15.5599
|
15.6632
|
15.7547
|
mp-1565
|
1
|
913143362377135.6
|
1503618986592364.8
|
1963339245431019.2
|
2488043913129294.5
|
data_[Zr4O8]
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 [Fm-3m]
_cell_length_a [5.1500]
_cell_length_b [5.1500]
_cell_length_c [5.1500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [ZrO2]
_chemical_formula_sum '[Zr4 O8]'
_cell_volume [136.5882]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.0000 0.0000 1
O O1 8 0.2500 0.2500 0.2500 1
]
|
3.13430243283831
|
Ricci_MP
|
ZrO2
|
14.9605
|
15.1771
|
15.293
|
15.3959
|
mp-1568
|
0
|
232039422421143.25
|
197254175914538.5
|
167274896587010.88
|
134312413058417.84
|
data_[K12P44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.7384]
_cell_length_b [13.9198]
_cell_length_c [10.8690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [K3P11]
_chemical_formula_sum '[K12 P44]'
_cell_volume [1624.6601]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2341 0.0069 0.9301 1
K K1 4 0.0000 0.2801 0.7500 1
P P2 8 0.0110 0.1540 0.4864 1
P P3 8 0.0810 0.3718 0.1234 1
P P4 8 0.0820 0.1242 0.1873 1
P P5 8 0.0891 0.2908 0.4302 1
P P6 8 0.1772 0.2626 0.2442 1
P P7 4 0.0000 0.4759 0.2500 1
]
|
1.93339603463686
|
Ricci_MP
|
K3P11
|
14.3656
|
14.295
|
14.2234
|
14.1281
|
mp-1568
|
1
|
496155246258599.8
|
540362782011734.06
|
484446712636830.9
|
405478142720014.7
|
data_[K12P44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [10.7384]
_cell_length_b [13.9198]
_cell_length_c [10.8690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [K3P11]
_chemical_formula_sum '[K12 P44]'
_cell_volume [1624.6601]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2341 0.0069 0.9301 1
K K1 4 0.0000 0.2801 0.7500 1
P P2 8 0.0110 0.1540 0.4864 1
P P3 8 0.0810 0.3718 0.1234 1
P P4 8 0.0820 0.1242 0.1873 1
P P5 8 0.0891 0.2908 0.4302 1
P P6 8 0.1772 0.2626 0.2442 1
P P7 4 0.0000 0.4759 0.2500 1
]
|
1.93339603463686
|
Ricci_MP
|
K3P11
|
14.6956
|
14.7327
|
14.6852
|
14.608
|
mp-1570
|
0
|
3663003834852969.5
|
5402900713941729.0
|
6019010755569923.0
|
6159713981182724.0
|
data_[Y8Fe16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.2919]
_cell_length_b [7.2919]
_cell_length_c [7.2919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YFe2]
_chemical_formula_sum '[Y8 Fe16]'
_cell_volume [387.7174]
_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
[
Y Y0 8 0.0000 0.0000 0.5000 1
Fe Fe1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
YFe2
|
15.5638
|
15.7326
|
15.7795
|
15.7896
|
mp-1570
|
1
|
3666440445230652.0
|
5410221678096488.0
|
6022294275086509.0
|
6154418054971140.0
|
data_[Y8Fe16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.2919]
_cell_length_b [7.2919]
_cell_length_c [7.2919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YFe2]
_chemical_formula_sum '[Y8 Fe16]'
_cell_volume [387.7174]
_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
[
Y Y0 8 0.0000 0.0000 0.5000 1
Fe Fe1 16 0.1250 0.1250 0.1250 1
]
|
0.0
|
Ricci_MP
|
YFe2
|
15.5642
|
15.7332
|
15.7798
|
15.7892
|
mp-1572
|
0
|
1296195690239594.2
|
1904219771424598.0
|
2277341966464501.0
|
2619734932154886.5
|
data_[Ga4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.8191]
_cell_length_b [3.8191]
_cell_length_c [17.8018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [GaSe]
_chemical_formula_sum '[Ga4 Se4]'
_cell_volume [224.8583]
_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 2 0.0000 0.0000 0.0694 1
Ga Ga1 2 0.6667 0.3333 0.4306 1
Se Se2 2 0.3333 0.6667 0.6353 1
Se Se3 2 0.6667 0.3333 0.8647 1
]
|
1.24040372187424
|
Ricci_MP
|
GaSe
|
15.1127
|
15.2797
|
15.3574
|
15.4183
|
mp-1572
|
1
|
136533687114880.6
|
436473972976803.2
|
1045284123889422.4
|
2437853724903669.0
|
data_[Ga4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.8191]
_cell_length_b [3.8191]
_cell_length_c [17.8018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [GaSe]
_chemical_formula_sum '[Ga4 Se4]'
_cell_volume [224.8583]
_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 2 0.0000 0.0000 0.0694 1
Ga Ga1 2 0.6667 0.3333 0.4306 1
Se Se2 2 0.3333 0.6667 0.6353 1
Se Se3 2 0.6667 0.3333 0.8647 1
]
|
1.24040372187424
|
Ricci_MP
|
GaSe
|
14.1352
|
14.64
|
15.0192
|
15.387
|
mp-1575
|
0
|
931656350731416.4
|
1234479198110813.8
|
1320718971339797.0
|
1266235125978795.2
|
data_[Ca4C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6280]
_cell_length_b [4.1612]
_cell_length_c [7.4546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3068]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaC2]
_chemical_formula_sum '[Ca4 C8]'
_cell_volume [196.2908]
_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 0.0000 0.1772 0.7500 1
C C1 8 0.2202 0.3584 0.4388 1
]
|
2.04610558658498
|
Ricci_MP
|
CaC2
|
14.9693
|
15.0915
|
15.1208
|
15.1025
|
mp-1575
|
1
|
370370243257060.94
|
864891129708094.0
|
1388982613102258.0
|
2137346278867210.0
|
data_[Ca4C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [6.6280]
_cell_length_b [4.1612]
_cell_length_c [7.4546]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3068]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaC2]
_chemical_formula_sum '[Ca4 C8]'
_cell_volume [196.2908]
_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 0.0000 0.1772 0.7500 1
C C1 8 0.2202 0.3584 0.4388 1
]
|
2.04610558658498
|
Ricci_MP
|
CaC2
|
14.5686
|
14.937
|
15.1427
|
15.3299
|
mp-1576
|
0
|
119431372640430.69
|
185695726361349.47
|
191672680682557.9
|
261346365680652.1
|
data_[Tm8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1089]
_cell_length_b [7.1089]
_cell_length_c [7.1089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TmNi2]
_chemical_formula_sum '[Tm8 Ni16]'
_cell_volume [359.2562]
_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
[
Tm Tm0 8 0.0000 0.0000 0.0000 1
Ni Ni1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
TmNi2
|
14.0771
|
14.2688
|
14.2826
|
14.4172
|
mp-1576
|
1
|
136153199180422.7
|
223253069625599.4
|
231163081377550.28
|
294204710537363.5
|
data_[Tm8Ni16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.1089]
_cell_length_b [7.1089]
_cell_length_c [7.1089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [TmNi2]
_chemical_formula_sum '[Tm8 Ni16]'
_cell_volume [359.2562]
_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
[
Tm Tm0 8 0.0000 0.0000 0.0000 1
Ni Ni1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
TmNi2
|
14.134
|
14.3488
|
14.3639
|
14.4686
|
mp-1578
|
0
|
298662583342106.25
|
780623072427025.5
|
1304125245786431.2
|
1847766664044335.2
|
data_[V6Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.7829]
_cell_length_b [4.7829]
_cell_length_c [4.7829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [V3Rh]
_chemical_formula_sum '[V6 Rh2]'
_cell_volume [109.4140]
_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
Rh Rh1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
V3Rh
|
14.4752
|
14.8924
|
15.1153
|
15.2666
|
mp-1578
|
1
|
320437118461986.06
|
806031429842053.9
|
1323741508488032.8
|
1857569071749612.8
|
data_[V6Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.7829]
_cell_length_b [4.7829]
_cell_length_c [4.7829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [V3Rh]
_chemical_formula_sum '[V6 Rh2]'
_cell_volume [109.4140]
_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
Rh Rh1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
V3Rh
|
14.5057
|
14.9064
|
15.1218
|
15.2689
|
mp-1580
|
0
|
15777879772012.363
|
88059487901565.61
|
116902398107909.3
|
96747518362404.56
|
data_[Nb4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.4525]
_cell_length_b [4.4525]
_cell_length_c [4.4525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NbN]
_chemical_formula_sum '[Nb4 N4]'
_cell_volume [88.2678]
_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 0.0000 0.5000 1
N N1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
NbN
|
13.198
|
13.9448
|
14.0678
|
13.9856
|
mp-1580
|
1
|
26386517477047.8
|
80276318187141.11
|
103251355425299.36
|
85225121741355.22
|
data_[Nb4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.4525]
_cell_length_b [4.4525]
_cell_length_c [4.4525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NbN]
_chemical_formula_sum '[Nb4 N4]'
_cell_volume [88.2678]
_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 0.0000 0.5000 1
N N1 4 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
NbN
|
13.4214
|
13.9046
|
14.0139
|
13.9306
|
mp-1581
|
0
|
574891299590375.8
|
868079536441094.4
|
1020613049112700.4
|
1107417362236685.6
|
data_[As8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3098]
_cell_length_b [4.6854]
_cell_length_c [11.6982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2O3]
_chemical_formula_sum '[As8 O12]'
_cell_volume [378.9676]
_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 0.0836 0.1387 0.7025 1
As As1 4 0.4529 0.6805 0.6372 1
O O2 4 0.0322 0.5134 0.7117 1
O O3 4 0.3286 0.1249 0.8602 1
O O4 4 0.4206 0.1722 0.1868 1
]
|
3.6193997729105294
|
Ricci_MP
|
As2O3
|
14.7596
|
14.9386
|
15.0089
|
15.0443
|
mp-1581
|
1
|
1382592341878066.8
|
1648840508827391.8
|
1706055237557815.0
|
1682415521931236.0
|
data_[As8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3098]
_cell_length_b [4.6854]
_cell_length_c [11.6982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.6909]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2O3]
_chemical_formula_sum '[As8 O12]'
_cell_volume [378.9676]
_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 0.0836 0.1387 0.7025 1
As As1 4 0.4529 0.6805 0.6372 1
O O2 4 0.0322 0.5134 0.7117 1
O O3 4 0.3286 0.1249 0.8602 1
O O4 4 0.4206 0.1722 0.1868 1
]
|
3.6193997729105294
|
Ricci_MP
|
As2O3
|
15.1407
|
15.2172
|
15.232
|
15.2259
|
mp-1582
|
0
|
483667388139257.2
|
486018183683103.3
|
456032827175993.75
|
412962993519873.25
|
data_[As8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6585]
_cell_length_b [13.8228]
_cell_length_c [7.0469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8057]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2O3]
_chemical_formula_sum '[As8 O12]'
_cell_volume [363.3285]
_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 0.2220 0.6077 0.7563 1
As As1 4 0.3725 0.6555 0.3707 1
O O2 4 0.1684 0.1474 0.0353 1
O O3 4 0.3698 0.7163 0.9358 1
O O4 4 0.4930 0.1103 0.8408 1
]
|
3.9546032049899407
|
Ricci_MP
|
As2O3
|
14.6845
|
14.6867
|
14.659
|
14.6159
|
mp-1582
|
1
|
868527542223821.5
|
1227391572304735.2
|
1344926250637900.2
|
1335692616832522.0
|
data_[As8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.6585]
_cell_length_b [13.8228]
_cell_length_c [7.0469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8057]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [As2O3]
_chemical_formula_sum '[As8 O12]'
_cell_volume [363.3285]
_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 0.2220 0.6077 0.7563 1
As As1 4 0.3725 0.6555 0.3707 1
O O2 4 0.1684 0.1474 0.0353 1
O O3 4 0.3698 0.7163 0.9358 1
O O4 4 0.4930 0.1103 0.8408 1
]
|
3.9546032049899407
|
Ricci_MP
|
As2O3
|
14.9388
|
15.089
|
15.1287
|
15.1257
|
mp-1584
|
0
|
1297372387648954.0
|
1557665739852931.0
|
1635669320270316.8
|
1239824775154153.0
|
data_[Yb8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5367]
_cell_length_b [7.5367]
_cell_length_c [7.5367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YbIr2]
_chemical_formula_sum '[Yb8 Ir16]'
_cell_volume [428.1070]
_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
[
Yb Yb0 8 0.0000 0.0000 0.0000 1
Ir Ir1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
YbIr2
|
15.1131
|
15.1925
|
15.2137
|
15.0934
|
mp-1584
|
1
|
1355012994838201.5
|
1558417143294772.8
|
1641332097595728.8
|
1264536200653372.8
|
data_[Yb8Ir16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5367]
_cell_length_b [7.5367]
_cell_length_c [7.5367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [YbIr2]
_chemical_formula_sum '[Yb8 Ir16]'
_cell_volume [428.1070]
_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
[
Yb Yb0 8 0.0000 0.0000 0.0000 1
Ir Ir1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
YbIr2
|
15.1319
|
15.1927
|
15.2152
|
15.1019
|
mp-1585
|
0
|
406526466047680.3
|
1361832103811514.0
|
2374060628822528.5
|
3186744625908645.0
|
data_[V6Co2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.6521]
_cell_length_b [4.6521]
_cell_length_c [4.6521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [V3Co]
_chemical_formula_sum '[V6 Co2]'
_cell_volume [100.6816]
_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
Co Co1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
V3Co
|
14.6091
|
15.1341
|
15.3755
|
15.5033
|
mp-1585
|
1
|
434166068632449.7
|
1414486082434707.2
|
2423035133580646.5
|
3212200972745409.0
|
data_[V6Co2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.6521]
_cell_length_b [4.6521]
_cell_length_c [4.6521]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [V3Co]
_chemical_formula_sum '[V6 Co2]'
_cell_volume [100.6816]
_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
Co Co1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
V3Co
|
14.6377
|
15.1506
|
15.3844
|
15.5068
|
mp-1586
|
0
|
364729742244.37103
|
2976185416087.424
|
8416552515513.696
|
10555483311629.086
|
data_[Nd4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4001]
_cell_length_b [6.4001]
_cell_length_c [6.4001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NdSb]
_chemical_formula_sum '[Nd4 Sb4]'
_cell_volume [262.1519]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.0000 1
Sb Sb1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NdSb
|
11.562
|
12.4737
|
12.9251
|
13.0235
|
mp-1586
|
1
|
489804343575.4253
|
15974754659403.371
|
38917689580389.19
|
71676575860867.1
|
data_[Nd4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.4001]
_cell_length_b [6.4001]
_cell_length_c [6.4001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NdSb]
_chemical_formula_sum '[Nd4 Sb4]'
_cell_volume [262.1519]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.0000 1
Sb Sb1 4 0.0000 0.0000 0.5000 1
]
|
0.0
|
Ricci_MP
|
NdSb
|
11.69
|
13.2034
|
13.5901
|
13.8554
|
mp-1588
|
0
|
704375688363571.9
|
516457079228941.94
|
395633328101968.5
|
306709955660967.3
|
data_[C44F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2590]
_cell_length_b [8.0488]
_cell_length_c [13.7945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C11F7]
_chemical_formula_sum '[C44 F28]'
_cell_volume [1023.1640]
_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
[
C C0 8 0.0384 0.3507 0.2971 1
C C1 8 0.0512 0.1493 0.9665 1
C C2 8 0.0673 0.3495 0.6378 1
C C3 4 0.0940 0.5000 0.2623 1
C C4 4 0.1058 0.0000 0.9309 1
C C5 4 0.1209 0.5000 0.6056 1
C C6 4 0.1996 0.5000 0.1954 1
C C7 4 0.2099 0.0000 0.8632 1
F F8 8 0.0886 0.2042 0.2668 1
F F9 8 0.0999 0.2956 0.9347 1
F F10 8 0.1180 0.2051 0.6054 1
F F11 4 0.2233 0.5000 0.5429 1
]
|
2.2237006833472703
|
Ricci_MP
|
C11F7
|
14.8478
|
14.713
|
14.5973
|
14.4867
|
mp-1588
|
1
|
470587638725956.0
|
323210621211667.3
|
240708049710263.2
|
172750051108809.47
|
data_[C44F28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2590]
_cell_length_b [8.0488]
_cell_length_c [13.7945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.5725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [C11F7]
_chemical_formula_sum '[C44 F28]'
_cell_volume [1023.1640]
_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
[
C C0 8 0.0384 0.3507 0.2971 1
C C1 8 0.0512 0.1493 0.9665 1
C C2 8 0.0673 0.3495 0.6378 1
C C3 4 0.0940 0.5000 0.2623 1
C C4 4 0.1058 0.0000 0.9309 1
C C5 4 0.1209 0.5000 0.6056 1
C C6 4 0.1996 0.5000 0.1954 1
C C7 4 0.2099 0.0000 0.8632 1
F F8 8 0.0886 0.2042 0.2668 1
F F9 8 0.0999 0.2956 0.9347 1
F F10 8 0.1180 0.2051 0.6054 1
F F11 4 0.2233 0.5000 0.5429 1
]
|
2.2237006833472703
|
Ricci_MP
|
C11F7
|
14.6726
|
14.5095
|
14.3815
|
14.2374
|
mp-1589
|
0
|
206568881527528.47
|
337982667062585.94
|
375083365577248.06
|
476907741938690.7
|
data_[Ti4Cr8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.8768]
_cell_length_b [4.8768]
_cell_length_c [7.8679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TiCr2]
_chemical_formula_sum '[Ti4 Cr8]'
_cell_volume [162.0532]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.3333 0.6667 0.4395 1
Cr Cr1 6 0.1702 0.3404 0.7500 1
Cr Cr2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TiCr2
|
14.3151
|
14.5289
|
14.5741
|
14.6784
|
mp-1589
|
1
|
189558432118459.1
|
311286881404054.1
|
347643118683499.94
|
458094314474870.3
|
data_[Ti4Cr8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.8768]
_cell_length_b [4.8768]
_cell_length_c [7.8679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TiCr2]
_chemical_formula_sum '[Ti4 Cr8]'
_cell_volume [162.0532]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 4 0.3333 0.6667 0.4395 1
Cr Cr1 6 0.1702 0.3404 0.7500 1
Cr Cr2 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
TiCr2
|
14.2777
|
14.4932
|
14.5411
|
14.661
|
mp-1591
|
0
|
1086666813811527.4
|
1561833317936276.8
|
1903999809817070.8
|
2323158234864090.0
|
data_[Al12C9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3540]
_cell_length_b [3.3540]
_cell_length_c [25.1167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Al4C3]
_chemical_formula_sum '[Al12 C9]'
_cell_volume [244.6922]
_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
[
Al Al0 6 0.0000 0.0000 0.1299 1
Al Al1 6 0.0000 0.0000 0.2935 1
C C2 6 0.0000 0.0000 0.2167 1
C C3 3 0.0000 0.0000 0.0000 1
]
|
1.35280034290797
|
Ricci_MP
|
Al4C3
|
15.0361
|
15.1936
|
15.2797
|
15.3661
|
mp-1591
|
1
|
1751587936252338.0
|
3159031367675360.0
|
4171366265552316.0
|
5197887710456429.0
|
data_[Al12C9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3540]
_cell_length_b [3.3540]
_cell_length_c [25.1167]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Al4C3]
_chemical_formula_sum '[Al12 C9]'
_cell_volume [244.6922]
_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
[
Al Al0 6 0.0000 0.0000 0.1299 1
Al Al1 6 0.0000 0.0000 0.2935 1
C C2 6 0.0000 0.0000 0.2167 1
C C3 3 0.0000 0.0000 0.0000 1
]
|
1.35280034290797
|
Ricci_MP
|
Al4C3
|
15.2434
|
15.4996
|
15.6203
|
15.7158
|
mp-1592
|
0
|
940863032636488.8
|
1602049151169563.8
|
1820416422148594.5
|
1562358544897946.2
|
data_[Ag8Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0457]
_cell_length_b [4.5328]
_cell_length_c [9.1602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0072]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ag2Te]
_chemical_formula_sum '[Ag8 Te4]'
_cell_volume [283.2840]
_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
[
Ag Ag0 4 0.0318 0.6265 0.1571 1
Ag Ag1 4 0.3349 0.1428 0.3445 1
Te Te2 4 0.2727 0.6457 0.5299 1
]
|
0.0
|
Ricci_MP
|
Ag2Te
|
14.9735
|
15.2047
|
15.2602
|
15.1938
|
mp-1592
|
1
|
128475987768746.4
|
185921787470400.03
|
246828703620070.25
|
355525420517607.3
|
data_[Ag8Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.0457]
_cell_length_b [4.5328]
_cell_length_c [9.1602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.0072]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ag2Te]
_chemical_formula_sum '[Ag8 Te4]'
_cell_volume [283.2840]
_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
[
Ag Ag0 4 0.0318 0.6265 0.1571 1
Ag Ag1 4 0.3349 0.1428 0.3445 1
Te Te2 4 0.2727 0.6457 0.5299 1
]
|
0.0
|
Ricci_MP
|
Ag2Te
|
14.1088
|
14.2693
|
14.3924
|
14.5509
|
mp-1594
|
0
|
210957435837572.28
|
654328998627382.9
|
1298842363433725.5
|
2513232242851132.5
|
data_[Ni4Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0088]
_cell_length_b [4.0088]
_cell_length_c [5.0932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ni2Ge]
_chemical_formula_sum '[Ni4 Ge2]'
_cell_volume [70.8854]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
Ni Ni1 2 0.3333 0.6667 0.2500 1
Ge Ge2 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Ni2Ge
|
14.3242
|
14.8158
|
15.1136
|
15.4002
|
mp-1594
|
1
|
209454498997984.62
|
647251819674030.4
|
1284572889154423.8
|
2487081781677022.5
|
data_[Ni4Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0088]
_cell_length_b [4.0088]
_cell_length_c [5.0932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ni2Ge]
_chemical_formula_sum '[Ni4 Ge2]'
_cell_volume [70.8854]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
Ni Ni1 2 0.3333 0.6667 0.2500 1
Ge Ge2 2 0.3333 0.6667 0.7500 1
]
|
0.0
|
Ricci_MP
|
Ni2Ge
|
14.3211
|
14.8111
|
15.1088
|
15.3957
|
mp-1595
|
0
|
902377114126768.4
|
1277349914661108.0
|
1501689816912814.8
|
1710173602637050.8
|
data_[Nb4O10]
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 [C2/m]
_cell_length_a [13.0931]
_cell_length_b [3.8727]
_cell_length_c [4.0609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2O5]
_chemical_formula_sum '[Nb4 O10]'
_cell_volume [205.8961]
_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 4 0.1462 0.0000 0.0672 1
O O1 4 0.1476 0.0000 0.5106 1
O O2 4 0.1850 0.5000 0.0031 1
O O3 2 0.0000 0.0000 0.0000 1
]
|
2.18650272161065
|
Ricci_MP
|
Nb2O5
|
14.9554
|
15.1063
|
15.1766
|
15.233
|
mp-1595
|
1
|
438194114856528.5
|
940678341465832.0
|
1418454940505714.8
|
1870773487128974.5
|
data_[Nb4O10]
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 [C2/m]
_cell_length_a [13.0931]
_cell_length_b [3.8727]
_cell_length_c [4.0609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.7565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nb2O5]
_chemical_formula_sum '[Nb4 O10]'
_cell_volume [205.8961]
_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 4 0.1462 0.0000 0.0672 1
O O1 4 0.1476 0.0000 0.5106 1
O O2 4 0.1850 0.5000 0.0031 1
O O3 2 0.0000 0.0000 0.0000 1
]
|
2.18650272161065
|
Ricci_MP
|
Nb2O5
|
14.6417
|
14.9734
|
15.1518
|
15.272
|
mp-1597
|
0
|
36004376954614.06
|
38311869029872.016
|
58215031691558.54
|
185910288745740.97
|
data_[U4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.4203]
_cell_length_b [5.4203]
_cell_length_c [5.4203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [UO2]
_chemical_formula_sum '[U4 O8]'
_cell_volume [159.2506]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.0000 0.5000 1
O O1 8 0.2500 0.2500 0.2500 1
]
|
0.0
|
Ricci_MP
|
UO2
|
13.5564
|
13.5833
|
13.765
|
14.2693
|
mp-1597
|
1
|
32747454609654.234
|
34180277299881.85
|
53527948940029.24
|
179778856860986.22
|
data_[U4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.4203]
_cell_length_b [5.4203]
_cell_length_c [5.4203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [UO2]
_chemical_formula_sum '[U4 O8]'
_cell_volume [159.2506]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.0000 0.5000 1
O O1 8 0.2500 0.2500 0.2500 1
]
|
0.0
|
Ricci_MP
|
UO2
|
13.5152
|
13.5338
|
13.7286
|
14.2547
|
mp-1598
|
0
|
1114826478739531.6
|
1718387422909802.8
|
2072058050714531.2
|
1781510824173063.8
|
data_[Na6P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.9712]
_cell_length_b [4.9712]
_cell_length_c [8.8532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Na3P]
_chemical_formula_sum '[Na6 P2]'
_cell_volume [189.4750]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.3333 0.6667 0.5796 1
Na Na1 2 0.0000 0.0000 0.2500 1
P P2 2 0.3333 0.6667 0.2500 1
]
|
0.40460606661434
|
Ricci_MP
|
Na3P
|
15.0472
|
15.2351
|
15.3164
|
15.2508
|
mp-1598
|
1
|
54577491528180.16
|
162509318621615.75
|
318689923505170.2
|
634903877713791.0
|
data_[Na6P2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.9712]
_cell_length_b [4.9712]
_cell_length_c [8.8532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Na3P]
_chemical_formula_sum '[Na6 P2]'
_cell_volume [189.4750]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.3333 0.6667 0.5796 1
Na Na1 2 0.0000 0.0000 0.2500 1
P P2 2 0.3333 0.6667 0.2500 1
]
|
0.40460606661434
|
Ricci_MP
|
Na3P
|
13.737
|
14.2109
|
14.5034
|
14.8027
|
mp-1599
|
0
|
1080924588572476.6
|
1434052141902809.2
|
1680448220792357.2
|
1930333477091220.0
|
data_[B8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.1090]
_cell_length_b [2.5120]
_cell_length_c [4.3985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BN]
_chemical_formula_sum '[B8 N8]'
_cell_volume [144.8347]
_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
[
B B0 2 0.0001 0.0000 0.9988 1
B B1 2 0.0315 0.5000 0.4983 1
B B2 2 0.2000 0.0000 0.4277 1
B B3 2 0.3658 0.5000 0.3806 1
N N4 2 0.0062 0.5000 0.8432 1
N N5 2 0.1469 0.5000 0.4438 1
N N6 2 0.3123 0.0000 0.3930 1
N N7 2 0.4808 0.5000 0.3431 1
]
|
1.6291999744659202
|
Ricci_MP
|
BN
|
15.0338
|
15.1566
|
15.2254
|
15.2856
|
mp-1599
|
1
|
1150837701914380.0
|
1783778474494848.2
|
2269654038500339.5
|
2831026087842115.5
|
data_[B8N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.1090]
_cell_length_b [2.5120]
_cell_length_c [4.3985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5189]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BN]
_chemical_formula_sum '[B8 N8]'
_cell_volume [144.8347]
_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
[
B B0 2 0.0001 0.0000 0.9988 1
B B1 2 0.0315 0.5000 0.4983 1
B B2 2 0.2000 0.0000 0.4277 1
B B3 2 0.3658 0.5000 0.3806 1
N N4 2 0.0062 0.5000 0.8432 1
N N5 2 0.1469 0.5000 0.4438 1
N N6 2 0.3123 0.0000 0.3930 1
N N7 2 0.4808 0.5000 0.3431 1
]
|
1.6291999744659202
|
Ricci_MP
|
BN
|
15.061
|
15.2513
|
15.356
|
15.4519
|
mp-1600
|
0
|
36750599204691.06
|
141044933188004.78
|
213586216733998.16
|
183274070273442.16
|
data_[Ba3Hg33]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [10.1579]
_cell_length_b [10.1579]
_cell_length_c [10.1579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BaHg11]
_chemical_formula_sum '[Ba3 Hg33]'
_cell_volume [1048.1194]
_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
[
Ba Ba0 3 0.0000 0.0000 0.5000 1
Hg Hg1 12 0.0000 0.3442 0.3442 1
Hg Hg2 12 0.2660 0.2660 0.5000 1
Hg Hg3 8 0.1528 0.1528 0.1528 1
Hg Hg4 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
BaHg11
|
13.5653
|
14.1494
|
14.3296
|
14.2631
|
mp-1600
|
1
|
10658788765586.06
|
82305157785839.31
|
164871397031190.0
|
183354061004434.6
|
data_[Ba3Hg33]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [10.1579]
_cell_length_b [10.1579]
_cell_length_c [10.1579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [BaHg11]
_chemical_formula_sum '[Ba3 Hg33]'
_cell_volume [1048.1194]
_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
[
Ba Ba0 3 0.0000 0.0000 0.5000 1
Hg Hg1 12 0.0000 0.3442 0.3442 1
Hg Hg2 12 0.2660 0.2660 0.5000 1
Hg Hg3 8 0.1528 0.1528 0.1528 1
Hg Hg4 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
BaHg11
|
13.0277
|
13.9154
|
14.2171
|
14.2633
|
mp-1602
|
0
|
955427760558393.2
|
1208198750348644.8
|
1334801594485099.0
|
1420692923953830.0
|
data_[Si4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.2143]
_cell_length_b [10.9268]
_cell_length_c [5.5852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [SiS2]
_chemical_formula_sum '[Si4 S8]'
_cell_volume [379.2420]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0000 0.0000 0.2500 1
S S1 8 0.1856 0.1055 0.5000 1
]
|
3.0711039938234603
|
Ricci_MP
|
SiS2
|
14.9802
|
15.0821
|
15.1254
|
15.1525
|
mp-1602
|
1
|
884720606938436.6
|
1442614033925646.8
|
1798601878060892.0
|
2123601006044632.8
|
data_[Si4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.2143]
_cell_length_b [10.9268]
_cell_length_c [5.5852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [SiS2]
_chemical_formula_sum '[Si4 S8]'
_cell_volume [379.2420]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0000 0.0000 0.2500 1
S S1 8 0.1856 0.1055 0.5000 1
]
|
3.0711039938234603
|
Ricci_MP
|
SiS2
|
14.9468
|
15.1592
|
15.2549
|
15.3271
|
mp-1603
|
0
|
1337894650902080.2
|
2639169705875665.0
|
3258325006335559.5
|
3158719188649588.5
|
data_[Tm1Ga3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2465]
_cell_length_b [4.2465]
_cell_length_c [4.2465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TmGa3]
_chemical_formula_sum '[Tm1 Ga3]'
_cell_volume [76.5744]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 1 0.0000 0.0000 0.0000 1
Ga Ga1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TmGa3
|
15.1264
|
15.4215
|
15.513
|
15.4995
|
mp-1603
|
1
|
1328780044554833.0
|
2701368794349312.5
|
3346329762207112.5
|
3234349112094277.0
|
data_[Tm1Ga3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.2465]
_cell_length_b [4.2465]
_cell_length_c [4.2465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [TmGa3]
_chemical_formula_sum '[Tm1 Ga3]'
_cell_volume [76.5744]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 1 0.0000 0.0000 0.0000 1
Ga Ga1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
TmGa3
|
15.1235
|
15.4316
|
15.5246
|
15.5098
|
mp-1604
|
0
|
21215596778696.37
|
363353137708766.8
|
973571477657534.0
|
1782049321635065.0
|
data_[Pt6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.6657]
_cell_length_b [5.6657]
_cell_length_c [5.6657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Pt3O4]
_chemical_formula_sum '[Pt6 O8]'
_cell_volume [181.8683]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pt Pt0 6 0.0000 0.5000 0.2500 1
O O1 8 0.2500 0.2500 0.2500 1
]
|
0.0
|
Ricci_MP
|
Pt3O4
|
13.3267
|
14.5603
|
14.9884
|
15.2509
|
mp-1604
|
1
|
23154399075252.164
|
383729022149030.3
|
1008594020566233.2
|
1813353419579421.5
|
data_[Pt6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.6657]
_cell_length_b [5.6657]
_cell_length_c [5.6657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Pt3O4]
_chemical_formula_sum '[Pt6 O8]'
_cell_volume [181.8683]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pt Pt0 6 0.0000 0.5000 0.2500 1
O O1 8 0.2500 0.2500 0.2500 1
]
|
0.0
|
Ricci_MP
|
Pt3O4
|
13.3646
|
14.584
|
15.0037
|
15.2585
|
mp-1605
|
0
|
30808664101826.438
|
35937277120728.086
|
28283233073027.39
|
117030392865090.95
|
data_[Ag6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.7720]
_cell_length_b [9.3480]
_cell_length_c [5.7457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ag3O4]
_chemical_formula_sum '[Ag6 O8]'
_cell_volume [196.3826]
_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
[
Ag Ag0 4 0.2939 0.1417 0.5510 1
Ag Ag1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0527 0.1920 0.8310 1
O O3 4 0.4678 0.0431 0.2711 1
]
|
0.0
|
Ricci_MP
|
Ag3O4
|
13.4887
|
13.5555
|
13.4515
|
14.0683
|
mp-1605
|
1
|
28431661614148.176
|
30439079818599.99
|
20267862531544.664
|
107611486637281.08
|
data_[Ag6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [3.7720]
_cell_length_b [9.3480]
_cell_length_c [5.7457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2288]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ag3O4]
_chemical_formula_sum '[Ag6 O8]'
_cell_volume [196.3826]
_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
[
Ag Ag0 4 0.2939 0.1417 0.5510 1
Ag Ag1 2 0.0000 0.0000 0.0000 1
O O2 4 0.0527 0.1920 0.8310 1
O O3 4 0.4678 0.0431 0.2711 1
]
|
0.0
|
Ricci_MP
|
Ag3O4
|
13.4538
|
13.4834
|
13.3068
|
14.0319
|
mp-1608
|
0
|
1070096553185359.6
|
2065154972712632.0
|
2861374299932497.0
|
3707254317335741.5
|
data_[Zr1Hg3]
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 [Pm-3m]
_cell_length_a [4.4595]
_cell_length_b [4.4595]
_cell_length_c [4.4595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ZrHg3]
_chemical_formula_sum '[Zr1 Hg3]'
_cell_volume [88.6858]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
Hg Hg1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ZrHg3
|
15.0294
|
15.315
|
15.4566
|
15.5691
|
mp-1608
|
1
|
1039658212015108.6
|
1965301502512284.8
|
2752060363054502.0
|
3605598518997453.5
|
data_[Zr1Hg3]
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 [Pm-3m]
_cell_length_a [4.4595]
_cell_length_b [4.4595]
_cell_length_c [4.4595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ZrHg3]
_chemical_formula_sum '[Zr1 Hg3]'
_cell_volume [88.6858]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
Hg Hg1 3 0.0000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
ZrHg3
|
15.0169
|
15.2934
|
15.4397
|
15.557
|
mp-1609
|
0
|
15391640296435.158
|
32352270781775.53
|
67339814586202.85
|
84233948871723.02
|
data_[Cr6Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.6499]
_cell_length_b [4.6499]
_cell_length_c [4.6499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Cr3Ir]
_chemical_formula_sum '[Cr6 Ir2]'
_cell_volume [100.5351]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 6 0.0000 0.5000 0.2500 1
Ir Ir1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cr3Ir
|
13.1873
|
13.5099
|
13.8283
|
13.9255
|
mp-1609
|
1
|
19563097766662.56
|
37799586647147.52
|
72604565546335.58
|
87238955935133.39
|
data_[Cr6Ir2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [4.6499]
_cell_length_b [4.6499]
_cell_length_c [4.6499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Cr3Ir]
_chemical_formula_sum '[Cr6 Ir2]'
_cell_volume [100.5351]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 6 0.0000 0.5000 0.2500 1
Ir Ir1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Cr3Ir
|
13.2914
|
13.5775
|
13.861
|
13.9407
|
mp-1618
|
0
|
85029240172794.23
|
108652659162611.38
|
98642204135768.38
|
134472823300133.5
|
data_[P4Pd24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7337]
_cell_length_b [9.6471]
_cell_length_c [8.3550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PPd6]
_chemical_formula_sum '[P4 Pd24]'
_cell_volume [433.7272]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1232 0.7391 0.2492 1
Pd Pd1 4 0.0400 0.1355 0.0643 1
Pd Pd2 4 0.1332 0.0795 0.7493 1
Pd Pd3 4 0.2266 0.1348 0.4312 1
Pd Pd4 4 0.2863 0.6335 0.0638 1
Pd Pd5 4 0.3801 0.5803 0.7488 1
Pd Pd6 4 0.4709 0.6328 0.4311 1
]
|
0.0
|
Ricci_MP
|
PPd6
|
13.9296
|
14.036
|
13.9941
|
14.1286
|
mp-1618
|
1
|
92463032343255.48
|
122715336848865.31
|
115741452301225.23
|
153447124088104.84
|
data_[P4Pd24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7337]
_cell_length_b [9.6471]
_cell_length_c [8.3550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1967]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PPd6]
_chemical_formula_sum '[P4 Pd24]'
_cell_volume [433.7272]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.1232 0.7391 0.2492 1
Pd Pd1 4 0.0400 0.1355 0.0643 1
Pd Pd2 4 0.1332 0.0795 0.7493 1
Pd Pd3 4 0.2266 0.1348 0.4312 1
Pd Pd4 4 0.2863 0.6335 0.0638 1
Pd Pd5 4 0.3801 0.5803 0.7488 1
Pd Pd6 4 0.4709 0.6328 0.4311 1
]
|
0.0
|
Ricci_MP
|
PPd6
|
13.966
|
14.0889
|
14.0635
|
14.186
|
mp-1619
|
0
|
256945272286999.7
|
28494579604952.78
|
144413975026425.9
|
883227147704230.4
|
data_[Ba12Si16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.5822]
_cell_length_b [8.5822]
_cell_length_c [11.9636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ba3Si4]
_chemical_formula_sum '[Ba12 Si16]'
_cell_volume [881.1764]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.1691 1
Ba Ba1 4 0.0000 0.5000 0.2500 1
Ba Ba2 4 0.1639 0.8361 0.5000 1
Si Si3 8 0.1007 0.6994 0.0000 1
Si Si4 8 0.1995 0.1995 0.3556 1
]
|
0.0
|
Ricci_MP
|
Ba3Si4
|
14.4098
|
13.4548
|
14.1596
|
14.9461
|
mp-1619
|
1
|
287679458842691.5
|
524419680426198.2
|
908879974715984.0
|
1521151774512391.2
|
data_[Ba12Si16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.5822]
_cell_length_b [8.5822]
_cell_length_c [11.9636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ba3Si4]
_chemical_formula_sum '[Ba12 Si16]'
_cell_volume [881.1764]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.1691 1
Ba Ba1 4 0.0000 0.5000 0.2500 1
Ba Ba2 4 0.1639 0.8361 0.5000 1
Si Si3 8 0.1007 0.6994 0.0000 1
Si Si4 8 0.1995 0.1995 0.3556 1
]
|
0.0
|
Ricci_MP
|
Ba3Si4
|
14.4589
|
14.7197
|
14.9585
|
15.1822
|
mp-1620
|
0
|
46934722940427.44
|
153536316736092.34
|
359997047973564.44
|
999897909487655.0
|
data_[Si4W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.2336]
_cell_length_b [3.2336]
_cell_length_c [7.8675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Si2W]
_chemical_formula_sum '[Si4 W2]'
_cell_volume [82.2614]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0000 0.0000 0.3349 1
W W1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Si2W
|
13.6715
|
14.1862
|
14.5563
|
15.0
|
mp-1620
|
1
|
53472034477216.27
|
161426963434910.75
|
385572397764096.56
|
1089921612760066.0
|
data_[Si4W2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.2336]
_cell_length_b [3.2336]
_cell_length_c [7.8675]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Si2W]
_chemical_formula_sum '[Si4 W2]'
_cell_volume [82.2614]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0000 0.0000 0.3349 1
W W1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Si2W
|
13.7281
|
14.208
|
14.5861
|
15.0374
|
mp-1627
|
0
|
77296340057957.7
|
178254002921642.78
|
280535119087536.0
|
365218976773337.4
|
data_[Mo4S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1704]
_cell_length_b [3.2099]
_cell_length_c [8.7063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9576]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Mo2S3]
_chemical_formula_sum '[Mo4 S6]'
_cell_volume [168.0455]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 2 0.1075 0.7500 0.6264 1
Mo Mo1 2 0.3125 0.7500 0.0091 1
S S2 2 0.0263 0.2500 0.8422 1
S S3 2 0.2735 0.2500 0.4868 1
S S4 2 0.4933 0.2500 0.1965 1
]
|
0.0
|
Ricci_MP
|
Mo2S3
|
13.8882
|
14.251
|
14.448
|
14.5626
|
mp-1627
|
1
|
79139793297583.95
|
176617326561942.66
|
279834503178719.38
|
370034529831932.1
|
data_[Mo4S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1704]
_cell_length_b [3.2099]
_cell_length_c [8.7063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9576]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Mo2S3]
_chemical_formula_sum '[Mo4 S6]'
_cell_volume [168.0455]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 2 0.1075 0.7500 0.6264 1
Mo Mo1 2 0.3125 0.7500 0.0091 1
S S2 2 0.0263 0.2500 0.8422 1
S S3 2 0.2735 0.2500 0.4868 1
S S4 2 0.4933 0.2500 0.1965 1
]
|
0.0
|
Ricci_MP
|
Mo2S3
|
13.8984
|
14.247
|
14.4469
|
14.5682
|
mp-1629
|
0
|
107948587077231.92
|
184285864900901.03
|
217353789002886.4
|
191712371955628.62
|
data_[Th8Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.4705]
_cell_length_b [7.4705]
_cell_length_c [6.0627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Th2Au]
_chemical_formula_sum '[Th8 Au4]'
_cell_volume [338.3520]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 8 0.1574 0.3426 0.5000 1
Au Au1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Th2Au
|
14.0332
|
14.2655
|
14.3372
|
14.2827
|
mp-1629
|
1
|
102569733222905.8
|
175342266067871.22
|
206560494182250.97
|
182077928656114.3
|
data_[Th8Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.4705]
_cell_length_b [7.4705]
_cell_length_c [6.0627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Th2Au]
_chemical_formula_sum '[Th8 Au4]'
_cell_volume [338.3520]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 8 0.1574 0.3426 0.5000 1
Au Au1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Th2Au
|
14.011
|
14.2439
|
14.315
|
14.2603
|
mp-1630
|
0
|
141999785245859.06
|
582624230954726.5
|
1191267960582974.8
|
1746951346661884.2
|
data_[Zr6Hg2]
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 [Pm-3n]
_cell_length_a [5.6099]
_cell_length_b [5.6099]
_cell_length_c [5.6099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Zr3Hg]
_chemical_formula_sum '[Zr6 Hg2]'
_cell_volume [176.5489]
_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 6 0.0000 0.5000 0.2500 1
Hg Hg1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Zr3Hg
|
14.1523
|
14.7654
|
15.076
|
15.2423
|
mp-1630
|
1
|
171211949529574.8
|
647042985542233.8
|
1262027782326699.5
|
1766610957412710.8
|
data_[Zr6Hg2]
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 [Pm-3n]
_cell_length_a [5.6099]
_cell_length_b [5.6099]
_cell_length_c [5.6099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [Zr3Hg]
_chemical_formula_sum '[Zr6 Hg2]'
_cell_volume [176.5489]
_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 6 0.0000 0.5000 0.2500 1
Hg Hg1 2 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Zr3Hg
|
14.2335
|
14.8109
|
15.1011
|
15.2471
|
mp-1632
|
0
|
107855913187328.62
|
327028310319456.5
|
583753756613355.6
|
871660076134298.1
|
data_[Nd4B16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.2384]
_cell_length_b [7.2384]
_cell_length_c [4.1200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [NdB4]
_chemical_formula_sum '[Nd4 B16]'
_cell_volume [215.8639]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.1829 0.6829 0.0000 1
B B1 8 0.0389 0.1742 0.5000 1
B B2 4 0.0000 0.0000 0.2048 1
B B3 4 0.0880 0.4120 0.5000 1
]
|
0.0
|
Ricci_MP
|
NdB4
|
14.0328
|
14.5146
|
14.7662
|
14.9403
|
mp-1632
|
1
|
99717720106543.62
|
307057523021502.6
|
518707096182090.56
|
748010091125344.4
|
data_[Nd4B16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.2384]
_cell_length_b [7.2384]
_cell_length_c [4.1200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [NdB4]
_chemical_formula_sum '[Nd4 B16]'
_cell_volume [215.8639]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.1829 0.6829 0.0000 1
B B1 8 0.0389 0.1742 0.5000 1
B B2 4 0.0000 0.0000 0.2048 1
B B3 4 0.0880 0.4120 0.5000 1
]
|
0.0
|
Ricci_MP
|
NdB4
|
13.9988
|
14.4872
|
14.7149
|
14.8739
|
mp-1634
|
0
|
1361638644960157.5
|
1903453021301902.8
|
2227833389616658.0
|
2504001577356928.0
|
data_[Mo2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3269]
_cell_length_b [3.3269]
_cell_length_c [15.4514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MoSe2]
_chemical_formula_sum '[Mo2 Se4]'
_cell_volume [148.1124]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 2 0.3333 0.6667 0.2500 1
Se Se1 4 0.3333 0.6667 0.8582 1
]
|
1.46259827678307
|
Ricci_MP
|
MoSe2
|
15.1341
|
15.2795
|
15.3479
|
15.3986
|
mp-1634
|
1
|
2378568176218679.5
|
3194671573204865.0
|
3537675997693169.0
|
3509244221332722.0
|
data_[Mo2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [3.3269]
_cell_length_b [3.3269]
_cell_length_c [15.4514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [MoSe2]
_chemical_formula_sum '[Mo2 Se4]'
_cell_volume [148.1124]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 2 0.3333 0.6667 0.2500 1
Se Se1 4 0.3333 0.6667 0.8582 1
]
|
1.46259827678307
|
Ricci_MP
|
MoSe2
|
15.3763
|
15.5044
|
15.5487
|
15.5452
|
mp-1636
|
0
|
77447645949851.38
|
191701111627897.88
|
260010288411579.2
|
227539405867885.3
|
data_[Mn3Sb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8134]
_cell_length_b [3.8134]
_cell_length_c [3.8134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Mn3Sb]
_chemical_formula_sum '[Mn3 Sb1]'
_cell_volume [55.4538]
_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
Sb Sb1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Mn3Sb
|
13.889
|
14.2826
|
14.415
|
14.3571
|
mp-1636
|
1
|
87945407829788.19
|
205536790949952.88
|
263162757955101.9
|
215042999848606.16
|
data_[Mn3Sb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.8134]
_cell_length_b [3.8134]
_cell_length_c [3.8134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Mn3Sb]
_chemical_formula_sum '[Mn3 Sb1]'
_cell_volume [55.4538]
_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
Sb Sb1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Mn3Sb
|
13.9442
|
14.3129
|
14.4202
|
14.3325
|
mp-1637
|
0
|
208071962094228.16
|
332585227677749.5
|
437003663455574.3
|
714679190504674.9
|
data_[Re8P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5778]
_cell_length_b [2.9661]
_cell_length_c [10.1130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Re2P]
_chemical_formula_sum '[Re8 P4]'
_cell_volume [167.3119]
_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
[
Re Re0 4 0.1467 0.7500 0.2136 1
Re Re1 4 0.1753 0.7500 0.9351 1
P P2 4 0.0977 0.7500 0.6018 1
]
|
0.0
|
Ricci_MP
|
Re2P
|
14.3182
|
14.5219
|
14.6405
|
14.8541
|
mp-1637
|
1
|
177644703118771.03
|
280260217667955.4
|
382226242104161.8
|
661328705061634.4
|
data_[Re8P4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5778]
_cell_length_b [2.9661]
_cell_length_c [10.1130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Re2P]
_chemical_formula_sum '[Re8 P4]'
_cell_volume [167.3119]
_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
[
Re Re0 4 0.1467 0.7500 0.2136 1
Re Re1 4 0.1753 0.7500 0.9351 1
P P2 4 0.0977 0.7500 0.6018 1
]
|
0.0
|
Ricci_MP
|
Re2P
|
14.2496
|
14.4476
|
14.5823
|
14.8204
|
mp-1638
|
0
|
137746368651852.88
|
533924009819270.3
|
809937618820819.9
|
1027284786769489.6
|
data_[Sr8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.2891]
_cell_length_b [8.2891]
_cell_length_c [8.2891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SrAl2]
_chemical_formula_sum '[Sr8 Al16]'
_cell_volume [569.5401]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0000 0.0000 0.0000 1
Al Al1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
SrAl2
|
14.1391
|
14.7275
|
14.9085
|
15.0117
|
mp-1638
|
1
|
164116774998769.2
|
542478963363289.44
|
832230983754436.4
|
1080678924691702.0
|
data_[Sr8Al16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [8.2891]
_cell_length_b [8.2891]
_cell_length_c [8.2891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [SrAl2]
_chemical_formula_sum '[Sr8 Al16]'
_cell_volume [569.5401]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0000 0.0000 0.0000 1
Al Al1 16 0.1250 0.1250 0.6250 1
]
|
0.0
|
Ricci_MP
|
SrAl2
|
14.2152
|
14.7344
|
14.9202
|
15.0337
|
mp-1639
|
0
|
2093086245987294.0
|
3223154519975874.0
|
4116723038712294.5
|
5172069496674435.0
|
data_[B4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [3.6260]
_cell_length_b [3.6260]
_cell_length_c [3.6260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BN]
_chemical_formula_sum '[B4 N4]'
_cell_volume [47.6743]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.0000 0.0000 0.0000 1
N N1 4 0.2500 0.2500 0.7500 1
]
|
4.45020413923212
|
Ricci_MP
|
BN
|
15.3208
|
15.5083
|
15.6146
|
15.7137
|
mp-1639
|
1
|
927374911535892.0
|
1930354573529560.0
|
2892374201387831.0
|
4179111683989665.0
|
data_[B4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [3.6260]
_cell_length_b [3.6260]
_cell_length_c [3.6260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [BN]
_chemical_formula_sum '[B4 N4]'
_cell_volume [47.6743]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
B B0 4 0.0000 0.0000 0.0000 1
N N1 4 0.2500 0.2500 0.7500 1
]
|
4.45020413923212
|
Ricci_MP
|
BN
|
14.9673
|
15.2856
|
15.4613
|
15.6211
|
mp-1640
|
0
|
43973487545522.37
|
48887180489139.01
|
88450868506244.36
|
263533753255352.75
|
data_[Ho6C3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5758]
_cell_length_b [3.5758]
_cell_length_c [18.2818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ho2C]
_chemical_formula_sum '[Ho6 C3]'
_cell_volume [202.4373]
_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
[
Ho Ho0 6 0.0000 0.0000 0.2600 1
C C1 3 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ho2C
|
13.6432
|
13.6892
|
13.9467
|
14.4208
|
mp-1640
|
1
|
44556696439141.12
|
51200078221702.79
|
96828199329416.7
|
280206051441535.0
|
data_[Ho6C3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5758]
_cell_length_b [3.5758]
_cell_length_c [18.2818]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ho2C]
_chemical_formula_sum '[Ho6 C3]'
_cell_volume [202.4373]
_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
[
Ho Ho0 6 0.0000 0.0000 0.2600 1
C C1 3 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Ho2C
|
13.6489
|
13.7093
|
13.986
|
14.4475
|
mp-1641
|
0
|
9444897682207.896
|
37279048986043.18
|
89338786293527.5
|
206256816523994.72
|
data_[Cr2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0176]
_cell_length_b [4.0176]
_cell_length_c [5.8902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CrSb]
_chemical_formula_sum '[Cr2 Sb2]'
_cell_volume [82.3362]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.0000 0.0000 1
Sb Sb1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
CrSb
|
12.9752
|
13.5715
|
13.951
|
14.3144
|
mp-1641
|
1
|
8859479642731.385
|
35195055174665.21
|
85471716473848.92
|
197825096777525.56
|
data_[Cr2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.0176]
_cell_length_b [4.0176]
_cell_length_c [5.8902]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [CrSb]
_chemical_formula_sum '[Cr2 Sb2]'
_cell_volume [82.3362]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 2 0.0000 0.0000 0.0000 1
Sb Sb1 2 0.3333 0.6667 0.2500 1
]
|
0.0
|
Ricci_MP
|
CrSb
|
12.9474
|
13.5465
|
13.9318
|
14.2963
|
mp-1644
|
0
|
716433090647113.1
|
2661377778346810.5
|
3840180843218685.5
|
3890454453656719.0
|
data_[Pr1Sb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.1429]
_cell_length_b [4.1429]
_cell_length_c [3.4644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PrSb]
_chemical_formula_sum '[Pr1 Sb1]'
_cell_volume [59.4607]
_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
Sb Sb1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
PrSb
|
14.8552
|
15.4251
|
15.5844
|
15.59
|
mp-1644
|
1
|
870863247102249.4
|
2743795105633480.5
|
3859110953333940.0
|
3757882384174759.0
|
data_[Pr1Sb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.1429]
_cell_length_b [4.1429]
_cell_length_c [3.4644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PrSb]
_chemical_formula_sum '[Pr1 Sb1]'
_cell_volume [59.4607]
_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
Sb Sb1 1 0.5000 0.5000 0.5000 1
]
|
0.0
|
Ricci_MP
|
PrSb
|
14.9399
|
15.4384
|
15.5865
|
15.5749
|
mp-1645
|
0
|
2673577180064.1426
|
7903689304202.086
|
30421952849253.28
|
112689172912866.0
|
data_[Al18Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3695]
_cell_length_b [6.4547]
_cell_length_c [8.7659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9539]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al9Rh2]
_chemical_formula_sum '[Al18 Rh4]'
_cell_volume [359.0512]
_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 0.0964 0.7133 0.2272 1
Al Al1 4 0.2122 0.1057 0.5400 1
Al Al2 4 0.3882 0.6963 0.4972 1
Al Al3 4 0.4001 0.0213 0.2693 1
Al Al4 2 0.0000 0.0000 0.0000 1
Rh Rh5 4 0.2642 0.1229 0.8317 1
]
|
0.0
|
Ricci_MP
|
Al9Rh2
|
12.4271
|
12.8978
|
13.4832
|
14.0519
|
mp-1645
|
1
|
2009553295782.0325
|
8267485153730.07
|
27267479677675.496
|
96930746297225.86
|
data_[Al18Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.3695]
_cell_length_b [6.4547]
_cell_length_c [8.7659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.9539]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Al9Rh2]
_chemical_formula_sum '[Al18 Rh4]'
_cell_volume [359.0512]
_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 0.0964 0.7133 0.2272 1
Al Al1 4 0.2122 0.1057 0.5400 1
Al Al2 4 0.3882 0.6963 0.4972 1
Al Al3 4 0.4001 0.0213 0.2693 1
Al Al4 2 0.0000 0.0000 0.0000 1
Rh Rh5 4 0.2642 0.1229 0.8317 1
]
|
0.0
|
Ricci_MP
|
Al9Rh2
|
12.3031
|
12.9174
|
13.4356
|
13.9865
|
mp-1649
|
0
|
379253713846657.7
|
718212387907491.9
|
1028441162688193.2
|
1330232849006569.0
|
data_[Fe3Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7509]
_cell_length_b [3.7509]
_cell_length_c [3.7509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Fe3Pt]
_chemical_formula_sum '[Fe3 Pt1]'
_cell_volume [52.7704]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 3 0.0000 0.5000 0.5000 1
Pt Pt1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Fe3Pt
|
14.5789
|
14.8563
|
15.0122
|
15.1239
|
mp-1649
|
1
|
372644494113194.56
|
710748194967916.1
|
1019036097331353.2
|
1316963636783463.2
|
data_[Fe3Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7509]
_cell_length_b [3.7509]
_cell_length_c [3.7509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Fe3Pt]
_chemical_formula_sum '[Fe3 Pt1]'
_cell_volume [52.7704]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 3 0.0000 0.5000 0.5000 1
Pt Pt1 1 0.0000 0.0000 0.0000 1
]
|
0.0
|
Ricci_MP
|
Fe3Pt
|
14.5713
|
14.8517
|
15.0082
|
15.1196
|
mp-1651
|
0
|
46860302347272.76
|
149432725824510.06
|
307984323859801.2
|
563378382719190.1
|
data_[Th8Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.6874]
_cell_length_b [7.6874]
_cell_length_c [5.7198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Th2Al]
_chemical_formula_sum '[Th8 Al4]'
_cell_volume [338.0142]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 8 0.1581 0.3419 0.0000 1
Al Al1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Th2Al
|
13.6708
|
14.1744
|
14.4885
|
14.7508
|
mp-1651
|
1
|
49362644641629.24
|
154153878847078.84
|
313287786510227.8
|
567077663708574.0
|
data_[Th8Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [7.6874]
_cell_length_b [7.6874]
_cell_length_c [5.7198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Th2Al]
_chemical_formula_sum '[Th8 Al4]'
_cell_volume [338.0142]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 8 0.1581 0.3419 0.0000 1
Al Al1 4 0.0000 0.0000 0.2500 1
]
|
0.0
|
Ricci_MP
|
Th2Al
|
13.6934
|
14.188
|
14.4959
|
14.7536
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.