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c-bone
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ricci_pf

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1
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-1652
0
4479248278316.706
52469169118185.21
114421671239298.08
270629866449674.16
data_[Zn1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9145] _cell_length_b [2.9145] _cell_length_c [3.4177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnPd] _chemical_formula_sum '[Zn1 Pd1]' _cell_volume [29.0298] _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 [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Pd Pd1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
ZnPd
12.6512
13.7199
14.0585
14.4324
mp-1652
1
1477699048945.2085
52035921841605.375
116430342403444.72
279000073381195.25
data_[Zn1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [2.9145] _cell_length_b [2.9145] _cell_length_c [3.4177] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [ZnPd] _chemical_formula_sum '[Zn1 Pd1]' _cell_volume [29.0298] _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 [ Zn Zn0 1 0.5000 0.5000 0.5000 1 Pd Pd1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
ZnPd
12.1696
13.7163
14.0661
14.4456
mp-1654
0
2280711125655907.0
3889137182538793.5
4262313964463183.0
3754011303327257.5
data_[Ce8Ni16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.1741] _cell_length_b [7.1741] _cell_length_c [7.1741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [CeNi2] _chemical_formula_sum '[Ce8 Ni16]' _cell_volume [369.2416] _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 [ Ce Ce0 8 0.0000 0.0000 0.0000 1 Ni Ni1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
CeNi2
15.3581
15.5899
15.6296
15.5745
mp-1654
1
2337067847245702.0
3963750960479608.0
4331571515212884.0
3805396891025329.5
data_[Ce8Ni16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ce 1.1200 1.8500 1.0800 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.1741] _cell_length_b [7.1741] _cell_length_c [7.1741] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [CeNi2] _chemical_formula_sum '[Ce8 Ni16]' _cell_volume [369.2416] _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 [ Ce Ce0 8 0.0000 0.0000 0.0000 1 Ni Ni1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
CeNi2
15.3687
15.5981
15.6366
15.5804
mp-1655
0
8063355709609.138
38881278872465.35
164450841020196.44
470278599420222.06
data_[U8Ir16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.5330] _cell_length_b [7.5330] _cell_length_c [7.5330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [UIr2] _chemical_formula_sum '[U8 Ir16]' _cell_volume [427.4656] _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 [ U U0 8 0.0000 0.0000 0.0000 1 Ir Ir1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
UIr2
12.9065
13.5897
14.216
14.6724
mp-1655
1
3512113939628.987
24628965091047.426
135111184181227.77
433455340899819.3
data_[U8Ir16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ir 2.2000 1.3500 0.7650 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.5330] _cell_length_b [7.5330] _cell_length_c [7.5330] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [UIr2] _chemical_formula_sum '[U8 Ir16]' _cell_volume [427.4656] _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 [ U U0 8 0.0000 0.0000 0.0000 1 Ir Ir1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
UIr2
12.5456
13.3914
14.1307
14.6369
mp-1657
0
269188873765057.75
612945422860570.8
1140297049017650.0
2228575067063787.2
data_[U2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9631] _cell_length_b [3.9631] _cell_length_c [8.0968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [UAs2] _chemical_formula_sum '[U2 As4]' _cell_volume [127.1679] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.5000 0.2836 1 As As1 2 0.0000 0.0000 0.0000 1 As As2 2 0.0000 0.5000 0.6424 1 ]
0.0
Ricci_MP
UAs2
14.4301
14.7874
15.057
15.348
mp-1657
1
296284737471264.94
629796380658469.8
1148203246349835.8
2224315229864156.0
data_[U2As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [P4/nmm] _cell_length_a [3.9631] _cell_length_b [3.9631] _cell_length_c [8.0968] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [129] _chemical_formula_structural [UAs2] _chemical_formula_sum '[U2 As4]' _cell_volume [127.1679] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.0000 0.5000 0.2836 1 As As1 2 0.0000 0.0000 0.0000 1 As As2 2 0.0000 0.5000 0.6424 1 ]
0.0
Ricci_MP
UAs2
14.4717
14.7992
15.06
15.3472
mp-1658
0
157162491228276.03
437849759769472.8
657690247599802.1
891638143441349.0
data_[Tl32O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [10.7743] _cell_length_b [10.7743] _cell_length_c [10.7743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [206] _chemical_formula_structural [Tl2O3] _chemical_formula_sum '[Tl32 O48]' _cell_volume [1250.7244] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 24 0.0000 0.2500 0.2841 1 Tl Tl1 8 0.0000 0.0000 0.0000 1 O O2 48 0.0954 0.1376 0.6343 1 ]
0.0
Ricci_MP
Tl2O3
14.1963
14.6413
14.818
14.9502
mp-1658
1
290083854923900.2
486287677897357.06
641913478159622.8
839270396445032.5
data_[Tl32O48] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tl 1.6200 1.9000 1.3325 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Ia-3] _cell_length_a [10.7743] _cell_length_b [10.7743] _cell_length_c [10.7743] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [206] _chemical_formula_structural [Tl2O3] _chemical_formula_sum '[Tl32 O48]' _cell_volume [1250.7244] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tl Tl0 24 0.0000 0.2500 0.2841 1 Tl Tl1 8 0.0000 0.0000 0.0000 1 O O2 48 0.0954 0.1376 0.6343 1 ]
0.0
Ricci_MP
Tl2O3
14.4625
14.6869
14.8075
14.9239
mp-1664
0
655032566385225.1
263784836297612.72
34913427339713.145
44315983165536.64
data_[V6Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [4.8165] _cell_length_b [4.8165] _cell_length_c [4.8165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [V3Pd] _chemical_formula_sum '[V6 Pd2]' _cell_volume [111.7393] _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 Pd Pd1 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
V3Pd
14.8163
14.4212
13.543
13.6466
mp-1664
1
678549413331685.6
290838519682223.44
46618636221583.27
33628421513382.934
data_[V6Pd2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ V 1.6300 1.3500 0.7775 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Pm-3n] _cell_length_a [4.8165] _cell_length_b [4.8165] _cell_length_c [4.8165] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [223] _chemical_formula_structural [V3Pd] _chemical_formula_sum '[V6 Pd2]' _cell_volume [111.7393] _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 Pd Pd1 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
V3Pd
14.8316
14.4637
13.6686
13.5267
mp-1665
0
14291291434068.912
71748971542386.06
135617016916928.8
177466538319211.1
data_[Yb8Fe16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.1296] _cell_length_b [7.1296] _cell_length_c [7.1296] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [YbFe2] _chemical_formula_sum '[Yb8 Fe16]' _cell_volume [362.4091] _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 Fe Fe1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
YbFe2
13.1551
13.8558
14.1323
14.2491
mp-1665
1
17562672627041.637
77696306236476.67
141347185298050.6
182093356601957.72
data_[Yb8Fe16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.1296] _cell_length_b [7.1296] _cell_length_c [7.1296] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [YbFe2] _chemical_formula_sum '[Yb8 Fe16]' _cell_volume [362.4091] _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 Fe Fe1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
YbFe2
13.2446
13.8904
14.1503
14.2603
mp-1666
0
5134111351683239.0
7121435003401577.0
7808696878639486.0
7886116323626157.0
data_[Th8S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [7.6285] _cell_length_b [10.2317] _cell_length_c [7.6689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Th2S5] _chemical_formula_sum '[Th8 S20]' _cell_volume [598.5758] _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 0.2331 0.1465 0.0198 1 S S1 8 0.0991 0.3992 0.1496 1 S S2 8 0.1378 0.1083 0.3884 1 S S3 4 0.0000 0.2473 0.7500 1 ]
1.69680665766609
Ricci_MP
Th2S5
15.7105
15.8526
15.8926
15.8969
mp-1666
1
3634541787702281.0
4349402201168700.0
4423886770820552.0
4074107485016282.5
data_[Th8S20] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Th 1.3000 1.8000 1.0800 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [7.6285] _cell_length_b [10.2317] _cell_length_c [7.6689] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Th2S5] _chemical_formula_sum '[Th8 S20]' _cell_volume [598.5758] _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 0.2331 0.1465 0.0198 1 S S1 8 0.0991 0.3992 0.1496 1 S S2 8 0.1378 0.1083 0.3884 1 S S3 4 0.0000 0.2473 0.7500 1 ]
1.69680665766609
Ricci_MP
Th2S5
15.5604
15.6384
15.6458
15.61
mp-1667
0
311989522116900.5
557922986629387.0
756532782108707.5
1111875681899908.4
data_[Co4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.0053] _cell_length_b [4.0053] _cell_length_c [5.0150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Co2Ge] _chemical_formula_sum '[Co4 Ge2]' _cell_volume [69.6741] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.0000 1 Co Co1 2 0.3333 0.6667 0.7500 1 Ge Ge2 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
Co2Ge
14.4941
14.7466
14.8788
15.0461
mp-1667
1
322293772963051.3
571457684742727.1
774805020263349.1
1136115098979397.0
data_[Co4Ge2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Co 1.8800 1.3500 0.7683 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [4.0053] _cell_length_b [4.0053] _cell_length_c [5.0150] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Co2Ge] _chemical_formula_sum '[Co4 Ge2]' _cell_volume [69.6741] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Co Co0 2 0.0000 0.0000 0.0000 1 Co Co1 2 0.3333 0.6667 0.7500 1 Ge Ge2 2 0.3333 0.6667 0.2500 1 ]
0.0
Ricci_MP
Co2Ge
14.5083
14.757
14.8892
15.0554
mp-1668
0
105795210530752.62
186941276901271.7
281146920122150.75
450046877178505.0
data_[Yb2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7498] _cell_length_b [3.7498] _cell_length_c [9.0877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [YbAu2] _chemical_formula_sum '[Yb2 Au4]' _cell_volume [127.7834] _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 [ Yb Yb0 2 0.0000 0.0000 0.0000 1 Au Au1 4 0.0000 0.0000 0.3353 1 ]
0.0
Ricci_MP
YbAu2
14.0245
14.2717
14.4489
14.6533
mp-1668
1
138867944754788.23
242405254062368.72
342883916191020.3
511741502252658.8
data_[Yb2Au4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Au 2.5400 1.3500 1.0700 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [3.7498] _cell_length_b [3.7498] _cell_length_c [9.0877] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [YbAu2] _chemical_formula_sum '[Yb2 Au4]' _cell_volume [127.7834] _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 [ Yb Yb0 2 0.0000 0.0000 0.0000 1 Au Au1 4 0.0000 0.0000 0.3353 1 ]
0.0
Ricci_MP
YbAu2
14.1426
14.3845
14.5351
14.7091
mp-1671
0
20753452741242.84
574654703587.446
5854041230945.821
39346733193150.79
data_[Yb1Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.0858] _cell_length_b [4.0858] _cell_length_c [4.1122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [YbSi2] _chemical_formula_sum '[Yb1 Si2]' _cell_volume [59.4504] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 1 0.0000 0.0000 0.0000 1 Si Si1 2 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
YbSi2
13.3171
11.7594
12.7675
13.5949
mp-1671
1
23705930531842.28
637132446339.3695
8762138564285.758
36779393462229.445
data_[Yb1Si2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.0858] _cell_length_b [4.0858] _cell_length_c [4.1122] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [YbSi2] _chemical_formula_sum '[Yb1 Si2]' _cell_volume [59.4504] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 1 0.0000 0.0000 0.0000 1 Si Si1 2 0.3333 0.6667 0.5000 1 ]
0.0
Ricci_MP
YbSi2
13.3749
11.8042
12.9426
13.5656
mp-1672
0
1035759650700036.0
1786161270686668.8
2377878255807637.0
3046274030055367.5
data_[Ca4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7162] _cell_length_b [5.7162] _cell_length_c [5.7162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaS] _chemical_formula_sum '[Ca4 S4]' _cell_volume [186.7804] _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 0.0000 0.0000 1 S S1 4 0.0000 0.0000 0.5000 1 ]
2.38910508014028
Ricci_MP
CaS
15.0153
15.2519
15.3762
15.4838
mp-1672
1
1097952925706122.0
2162098064266630.8
3134810666240714.0
4379486578863042.5
data_[Ca4S4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 S 2.5800 1.0000 0.8800 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7162] _cell_length_b [5.7162] _cell_length_c [5.7162] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [CaS] _chemical_formula_sum '[Ca4 S4]' _cell_volume [186.7804] _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 0.0000 0.0000 1 S S1 4 0.0000 0.0000 0.5000 1 ]
2.38910508014028
Ricci_MP
CaS
15.0406
15.3349
15.4962
15.6414
mp-1673
0
328113346237764.25
607247341491684.1
766688062233912.4
897464957848090.6
data_[Tb20Ge16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.6994] _cell_length_b [14.7877] _cell_length_c [7.7758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Tb5Ge4] _chemical_formula_sum '[Tb20 Ge16]' _cell_volume [885.3242] _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 [ Tb Tb0 8 0.0253 0.6013 0.1773 1 Tb Tb1 8 0.1230 0.1168 0.3396 1 Tb Tb2 4 0.2129 0.7500 0.5019 1 Ge Ge3 8 0.2190 0.5441 0.5333 1 Ge Ge4 4 0.0826 0.7500 0.8843 1 Ge Ge5 4 0.1694 0.2500 0.6371 1 ]
0.0
Ricci_MP
Tb5Ge4
14.516
14.7834
14.8846
14.953
mp-1673
1
309313656150033.06
559452124916183.2
703310108941111.1
837449413054207.5
data_[Tb20Ge16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.6994] _cell_length_b [14.7877] _cell_length_c [7.7758] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Tb5Ge4] _chemical_formula_sum '[Tb20 Ge16]' _cell_volume [885.3242] _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 [ Tb Tb0 8 0.0253 0.6013 0.1773 1 Tb Tb1 8 0.1230 0.1168 0.3396 1 Tb Tb2 4 0.2129 0.7500 0.5019 1 Ge Ge3 8 0.2190 0.5441 0.5333 1 Ge Ge4 4 0.0826 0.7500 0.8843 1 Ge Ge5 4 0.1694 0.2500 0.6371 1 ]
0.0
Ricci_MP
Tb5Ge4
14.4904
14.7478
14.8471
14.923
mp-1675
0
96643397802543.8
238626356889297.2
386913113130755.75
557327719299220.5
data_[Ho12Ge16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0537] _cell_length_b [10.6611] _cell_length_c [14.2642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ho3Ge4] _chemical_formula_sum '[Ho12 Ge16]' _cell_volume [616.4565] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.0000 0.3296 0.0968 1 Ho Ho1 4 0.0000 0.0453 0.2500 1 Ge Ge2 8 0.0000 0.3809 0.6084 1 Ge Ge3 4 0.0000 0.0000 0.0000 1 Ge Ge4 4 0.0000 0.2257 0.7500 1 ]
0.0
Ricci_MP
Ho3Ge4
13.9852
14.3777
14.5876
14.7461
mp-1675
1
109429176727860.5
268238971253027.7
420547035186001.8
586701366713013.1
data_[Ho12Ge16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ho 1.2300 1.7500 1.0410 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0537] _cell_length_b [10.6611] _cell_length_c [14.2642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Ho3Ge4] _chemical_formula_sum '[Ho12 Ge16]' _cell_volume [616.4565] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ho Ho0 8 0.0000 0.3296 0.0968 1 Ho Ho1 4 0.0000 0.0453 0.2500 1 Ge Ge2 8 0.0000 0.3809 0.6084 1 Ge Ge3 4 0.0000 0.0000 0.0000 1 Ge Ge4 4 0.0000 0.2257 0.7500 1 ]
0.0
Ricci_MP
Ho3Ge4
14.0391
14.4285
14.6238
14.7684
mp-1679
0
44731447779385.25
38635687496288.37
135261410083804.08
413791938863100.7
data_[La8Ni28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.0243] _cell_length_b [5.0243] _cell_length_c [24.5903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [La2Ni7] _chemical_formula_sum '[La8 Ni28]' _cell_volume [537.5835] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.3333 0.6667 0.3258 1 La La1 4 0.3333 0.6667 0.4695 1 Ni Ni2 12 0.1663 0.3325 0.5874 1 Ni Ni3 6 0.1671 0.3342 0.7500 1 Ni Ni4 4 0.0000 0.0000 0.1689 1 Ni Ni5 4 0.3333 0.6667 0.8319 1 Ni Ni6 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
La2Ni7
13.6506
13.587
14.1312
14.6168
mp-1679
1
38570259556450.84
40374385986558.28
145906295489252.78
429635453449407.7
data_[La8Ni28] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.0243] _cell_length_b [5.0243] _cell_length_c [24.5903] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [La2Ni7] _chemical_formula_sum '[La8 Ni28]' _cell_volume [537.5835] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 4 0.3333 0.6667 0.3258 1 La La1 4 0.3333 0.6667 0.4695 1 Ni Ni2 12 0.1663 0.3325 0.5874 1 Ni Ni3 6 0.1671 0.3342 0.7500 1 Ni Ni4 4 0.0000 0.0000 0.1689 1 Ni Ni5 4 0.3333 0.6667 0.8319 1 Ni Ni6 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
La2Ni7
13.5863
13.6061
14.1641
14.6331
mp-1683
0
1177943754971432.5
1798247852836866.8
1981014578683419.2
3201414122511214.0
data_[Zr2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.4850] _cell_length_b [3.7881] _cell_length_c [10.1561] _cell_angle_alpha [90.0000] _cell_angle_beta [97.3028] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [ZrSe3] _chemical_formula_sum '[Zr2 Se6]' _cell_volume [209.3083] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.2850 0.2500 0.6480 1 Se Se1 2 0.1071 0.7500 0.8110 1 Se Se2 2 0.2378 0.7500 0.4488 1 Se Se3 2 0.4595 0.2500 0.1897 1 ]
0.43819851998951
Ricci_MP
ZrSe3
15.0711
15.2548
15.2969
15.5053
mp-1683
1
2517730129520779.5
4790719856176017.0
6333879890038768.0
8282876517416493.0
data_[Zr2Se6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zr 1.3300 1.5500 0.8600 Se 2.5500 1.1500 1.0133 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.4850] _cell_length_b [3.7881] _cell_length_c [10.1561] _cell_angle_alpha [90.0000] _cell_angle_beta [97.3028] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [ZrSe3] _chemical_formula_sum '[Zr2 Se6]' _cell_volume [209.3083] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Zr Zr0 2 0.2850 0.2500 0.6480 1 Se Se1 2 0.1071 0.7500 0.8110 1 Se Se2 2 0.2378 0.7500 0.4488 1 Se Se3 2 0.4595 0.2500 0.1897 1 ]
0.43819851998951
Ricci_MP
ZrSe3
15.401
15.6804
15.8017
15.9182
mp-1687
0
1026517441446730.0
2010302294233126.8
2565357634668857.0
2394549037950324.0
data_[Ba8Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.1323] _cell_length_b [8.1323] _cell_length_c [8.1323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [BaPd2] _chemical_formula_sum '[Ba8 Pd16]' _cell_volume [537.8141] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.0000 0.0000 0.0000 1 Pd Pd1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
BaPd2
15.0114
15.3033
15.4091
15.3792
mp-1687
1
1151573759802236.2
2376267536173300.5
3122876432570062.5
3044773084062319.5
data_[Ba8Pd16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [8.1323] _cell_length_b [8.1323] _cell_length_c [8.1323] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [BaPd2] _chemical_formula_sum '[Ba8 Pd16]' _cell_volume [537.8141] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ba Ba0 8 0.0000 0.0000 0.0000 1 Pd Pd1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
BaPd2
15.0613
15.3759
15.4946
15.4836
mp-1688
0
847125561553.0863
21365687159334.8
46566998272067.23
91793049120193.86
data_[Er4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7748] _cell_length_b [5.7748] _cell_length_c [5.7748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErAs] _chemical_formula_sum '[Er4 As4]' _cell_volume [192.5770] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
ErAs
11.9279
13.3297
13.6681
13.9628
mp-1688
1
24690204304908.63
49921661910676.6
97005058552905.69
190162692897144.97
data_[Er4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.7748] _cell_length_b [5.7748] _cell_length_c [5.7748] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [ErAs] _chemical_formula_sum '[Er4 As4]' _cell_volume [192.5770] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 4 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
ErAs
13.3925
13.6983
13.9868
14.2791
mp-1689
0
52077902314341.46
85912103677738.53
123207640497725.05
193866157214326.62
data_[Hf4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.2834] _cell_length_b [5.2834] _cell_length_c [8.6474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [HfRe2] _chemical_formula_sum '[Hf4 Re8]' _cell_volume [209.0451] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.3333 0.6667 0.0620 1 Re Re1 6 0.1719 0.3438 0.7500 1 Re Re2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
HfRe2
13.7167
13.9341
14.0906
14.2875
mp-1689
1
53651212275679.1
88595941420032.8
128209230832541.42
200619880059403.1
data_[Hf4Re8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Re 1.9000 1.3500 0.7125 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [5.2834] _cell_length_b [5.2834] _cell_length_c [8.6474] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [HfRe2] _chemical_formula_sum '[Hf4 Re8]' _cell_volume [209.0451] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Hf Hf0 4 0.3333 0.6667 0.0620 1 Re Re1 6 0.1719 0.3438 0.7500 1 Re Re2 2 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
HfRe2
13.7296
13.9474
14.1079
14.3024
mp-1691
0
166454476581549.38
278823931948538.97
411141639694162.8
639283836145133.9
data_[La8Ni12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.0318] _cell_length_b [9.6532] _cell_length_c [7.9031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [La2Ni3] _chemical_formula_sum '[La8 Ni12]' _cell_volume [383.8722] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0000 0.1539 0.4048 1 Ni Ni1 8 0.2500 0.0921 0.7500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
La2Ni3
14.2213
14.4453
14.614
14.8057
mp-1691
1
162445435370267.28
265287041527248.75
391657185970453.0
615541908423198.4
data_[La8Ni12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Ni 1.9100 1.3500 0.7400 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [5.0318] _cell_length_b [9.6532] _cell_length_c [7.9031] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [La2Ni3] _chemical_formula_sum '[La8 Ni12]' _cell_volume [383.8722] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ La La0 8 0.0000 0.1539 0.4048 1 Ni Ni1 8 0.2500 0.0921 0.7500 1 Ni Ni2 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
La2Ni3
14.2107
14.4237
14.5929
14.7893
mp-1692
0
28157409090169.223
82112213981461.8
195480861129222.16
475558146974752.8
data_[Cu2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mmc] _cell_length_a [2.9331] _cell_length_b [2.9331] _cell_length_c [5.1340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [131] _chemical_formula_structural [CuO] _chemical_formula_sum '[Cu2 O2]' _cell_volume [44.1684] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.5000 0.5000 1 O O1 2 0.5000 0.5000 0.2500 1 ]
0.0
Ricci_MP
CuO
13.4496
13.9144
14.2911
14.6772
mp-1692
1
28132662534075.03
84288343595013.69
197782573697755.25
478126097979769.0
data_[Cu2O2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cu 1.9000 1.3500 0.8200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [P4_2/mmc] _cell_length_a [2.9331] _cell_length_b [2.9331] _cell_length_c [5.1340] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [131] _chemical_formula_structural [CuO] _chemical_formula_sum '[Cu2 O2]' _cell_volume [44.1684] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cu Cu0 2 0.0000 0.5000 0.5000 1 O O1 2 0.5000 0.5000 0.2500 1 ]
0.0
Ricci_MP
CuO
13.4492
13.9258
14.2962
14.6795
mp-1694
0
524415589399131.8
1031924659727212.0
1050519642973300.4
583486599546212.6
data_[Yb8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4614] _cell_length_b [4.8177] _cell_length_c [8.9541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Yb2Ge] _chemical_formula_sum '[Yb8 Ge4]' _cell_volume [321.8713] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0194 0.2500 0.6809 1 Yb Yb1 4 0.1565 0.2500 0.0760 1 Ge Ge2 4 0.2486 0.7500 0.8967 1 ]
0.03869458784892
Ricci_MP
Yb2Ge
14.7197
15.0136
15.0214
14.766
mp-1694
1
235047804063070.88
881025040166275.1
1670015716917736.0
2584072881394526.5
data_[Yb8Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Pnma] _cell_length_a [7.4614] _cell_length_b [4.8177] _cell_length_c [8.9541] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [62] _chemical_formula_structural [Yb2Ge] _chemical_formula_sum '[Yb8 Ge4]' _cell_volume [321.8713] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 4 0.0194 0.2500 0.6809 1 Yb Yb1 4 0.1565 0.2500 0.0760 1 Ge Ge2 4 0.2486 0.7500 0.8967 1 ]
0.03869458784892
Ricci_MP
Yb2Ge
14.3712
14.945
15.2227
15.4123
mp-1695
0
69743328399158.65
77092809710215.75
120176997575638.62
231918325626219.88
data_[Y16C24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [8.2643] _cell_length_b [8.2643] _cell_length_c [8.2643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Y2C3] _chemical_formula_sum '[Y16 C24]' _cell_volume [564.4492] _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 16 0.0507 0.4493 0.5507 1 C C1 24 0.0000 0.2500 0.7941 1 ]
0.0
Ricci_MP
Y2C3
13.8435
13.887
14.0798
14.3653
mp-1695
1
128269326800133.36
155624424579915.3
216134053085136.4
332960423284451.5
data_[Y16C24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Y 1.2200 1.8000 1.0400 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I-43d] _cell_length_a [8.2643] _cell_length_b [8.2643] _cell_length_c [8.2643] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [220] _chemical_formula_structural [Y2C3] _chemical_formula_sum '[Y16 C24]' _cell_volume [564.4492] _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 16 0.0507 0.4493 0.5507 1 C C1 24 0.0000 0.2500 0.7941 1 ]
0.0
Ricci_MP
Y2C3
14.1081
14.1921
14.3347
14.5224
mp-1696
0
5405989901416.927
46349857083575.664
112761519619867.84
309541536402332.06
data_[Cd1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0607] _cell_length_b [3.0607] _cell_length_c [3.7632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdPd] _chemical_formula_sum '[Cd1 Pd1]' _cell_volume [35.2536] _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 [ Cd Cd0 1 0.0000 0.0000 0.0000 1 Pd Pd1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
CdPd
12.7329
13.666
14.0522
14.4907
mp-1696
1
7988188612295.109
47746463884987.1
115598426023866.12
322710766063495.6
data_[Cd1Pd1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cd 1.6900 1.5500 1.0900 Pd 2.2000 1.4000 0.8462 ] _symmetry_space_group_name_H-M [P4/mmm] _cell_length_a [3.0607] _cell_length_b [3.0607] _cell_length_c [3.7632] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [123] _chemical_formula_structural [CdPd] _chemical_formula_sum '[Cd1 Pd1]' _cell_volume [35.2536] _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 [ Cd Cd0 1 0.0000 0.0000 0.0000 1 Pd Pd1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
CdPd
12.9024
13.6789
14.063
14.5088
mp-1697
0
24947925134207.94
79783268884147.77
234830518673996.4
650917723997508.5
data_[Tb8Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.7078] _cell_length_b [7.7078] _cell_length_c [7.7078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [TbPt2] _chemical_formula_sum '[Tb8 Pt16]' _cell_volume [457.9275] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.0000 0.0000 0.5000 1 Pt Pt1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
TbPt2
13.397
13.9019
14.3708
14.8135
mp-1697
1
25834820908393.586
82193415499766.62
232515126990157.84
645032404204929.5
data_[Tb8Pt16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Tb 1.1000 1.7500 0.9815 Pt 2.2800 1.3500 0.8050 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.7078] _cell_length_b [7.7078] _cell_length_c [7.7078] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [TbPt2] _chemical_formula_sum '[Tb8 Pt16]' _cell_volume [457.9275] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Tb Tb0 8 0.0000 0.0000 0.5000 1 Pt Pt1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
TbPt2
13.4122
13.9148
14.3665
14.8096
mp-1698
0
396745562908425.5
1087164360771058.6
1932961893482028.8
3346163756916906.0
data_[Sr4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.0930] _cell_length_b [12.2323] _cell_length_c [4.5366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrSn] _chemical_formula_sum '[Sr4 Sn4]' _cell_volume [282.6230] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.1363 0.2500 1 Sn Sn1 4 0.0000 0.4204 0.2500 1 ]
0.0
Ricci_MP
SrSn
14.5985
15.0363
15.2862
15.5245
mp-1698
1
400567875273880.0
1116604876002368.4
1978970031098155.2
3415635042398616.0
data_[Sr4Sn4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Sn 1.9600 1.4500 0.8300 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.0930] _cell_length_b [12.2323] _cell_length_c [4.5366] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [SrSn] _chemical_formula_sum '[Sr4 Sn4]' _cell_volume [282.6230] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.1363 0.2500 1 Sn Sn1 4 0.0000 0.4204 0.2500 1 ]
0.0
Ricci_MP
SrSn
14.6027
15.0479
15.2964
15.5335
mp-1700
0
2465959891140904.0
3210704199264421.0
3754340625188761.5
4397743095674353.5
data_[Al4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.4014] _cell_length_b [4.4014] _cell_length_c [4.4014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlN] _chemical_formula_sum '[Al4 N4]' _cell_volume [85.2679] _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 [ Al Al0 4 0.0000 0.0000 0.0000 1 N N1 4 0.2500 0.2500 0.7500 1 ]
3.3338979334514103
Ricci_MP
AlN
15.392
15.5066
15.5745
15.6432
mp-1700
1
764169111044512.4
1656238588206087.2
2539525562466425.0
3743925209075864.0
data_[Al4N4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Al 1.6100 1.2500 0.6750 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [F-43m] _cell_length_a [4.4014] _cell_length_b [4.4014] _cell_length_c [4.4014] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [216] _chemical_formula_structural [AlN] _chemical_formula_sum '[Al4 N4]' _cell_volume [85.2679] _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 [ Al Al0 4 0.0000 0.0000 0.0000 1 N N1 4 0.2500 0.2500 0.7500 1 ]
3.3338979334514103
Ricci_MP
AlN
14.8832
15.2191
15.4048
15.5733
mp-1702
0
101656166885595.3
237366456301938.03
345355440513930.75
359728795860580.6
data_[La8Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.7182] _cell_length_b [7.7182] _cell_length_c [7.7182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [LaRh2] _chemical_formula_sum '[La8 Rh16]' _cell_volume [459.7847] _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 [ La La0 8 0.0000 0.0000 0.0000 1 Rh Rh1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
LaRh2
14.0071
14.3754
14.5383
14.556
mp-1702
1
130979409523440.3
284846682748259.06
385007037337563.7
375722137354570.06
data_[La8Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.7182] _cell_length_b [7.7182] _cell_length_c [7.7182] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [LaRh2] _chemical_formula_sum '[La8 Rh16]' _cell_volume [459.7847] _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 [ La La0 8 0.0000 0.0000 0.0000 1 Rh Rh1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
LaRh2
14.1172
14.4546
14.5855
14.5749
mp-1703
0
41418668562473.945
9391161261348.725
8306366671563.175
20476704578167.64
data_[Yb1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6118] _cell_length_b [3.6118] _cell_length_c [3.6118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YbZn] _chemical_formula_sum '[Yb1 Zn1]' _cell_volume [47.1152] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 1 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
YbZn
13.6172
12.9727
12.9194
13.3113
mp-1703
1
26172821582776.31
4489997850724.798
4354424936365.609
13841687570183.947
data_[Yb1Zn1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Yb 1.1000 1.7500 1.0840 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Pm-3m] _cell_length_a [3.6118] _cell_length_b [3.6118] _cell_length_c [3.6118] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [221] _chemical_formula_structural [YbZn] _chemical_formula_sum '[Yb1 Zn1]' _cell_volume [47.1152] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Yb Yb0 1 0.0000 0.0000 0.0000 1 Zn Zn1 1 0.5000 0.5000 0.5000 1 ]
0.0
Ricci_MP
YbZn
13.4179
12.6522
12.6389
13.1412
mp-1707
0
453891292486261.44
529328763635644.7
520678225959040.8
482327799703138.8
data_[Ba2N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.5278] _cell_length_b [4.4422] _cell_length_c [9.8065] _cell_angle_alpha [90.0000] _cell_angle_beta [99.0630] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaN6] _chemical_formula_sum '[Ba2 N12]' _cell_volume [237.7967] _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 [ Ba Ba0 2 0.1706 0.7500 0.2188 1 N N1 2 0.1409 0.7500 0.9037 1 N N2 2 0.2212 0.2500 0.4169 1 N N3 2 0.2565 0.2500 0.5395 1 N N4 2 0.2919 0.2500 0.6619 1 N N5 2 0.3510 0.7500 0.8900 1 N N6 2 0.4402 0.2500 0.1215 1 ]
3.8158931757635903
Ricci_MP
BaN6
14.657
14.7237
14.7166
14.6833
mp-1707
1
580952725981872.6
928079429340629.4
1228446608578472.8
1477159368023482.8
data_[Ba2N12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 N 3.0400 0.6500 0.6300 ] _symmetry_space_group_name_H-M [P2_1/m] _cell_length_a [5.5278] _cell_length_b [4.4422] _cell_length_c [9.8065] _cell_angle_alpha [90.0000] _cell_angle_beta [99.0630] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [11] _chemical_formula_structural [BaN6] _chemical_formula_sum '[Ba2 N12]' _cell_volume [237.7967] _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 [ Ba Ba0 2 0.1706 0.7500 0.2188 1 N N1 2 0.1409 0.7500 0.9037 1 N N2 2 0.2212 0.2500 0.4169 1 N N3 2 0.2565 0.2500 0.5395 1 N N4 2 0.2919 0.2500 0.6619 1 N N5 2 0.3510 0.7500 0.8900 1 N N6 2 0.4402 0.2500 0.1215 1 ]
3.8158931757635903
Ricci_MP
BaN6
14.7641
14.9676
15.0894
15.1694
mp-1709
0
99429323016028.44
203487760763126.62
338409646201121.7
550706645376628.7
data_[U2Ti1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.7887] _cell_length_b [4.7887] _cell_length_c [2.8022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [U2Ti] _chemical_formula_sum '[U2 Ti1]' _cell_volume [55.6492] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.3333 0.6667 0.5000 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
U2Ti
13.9975
14.3085
14.5294
14.7409
mp-1709
1
110217834747678.8
216550294837416.16
351104440363447.7
561147637083347.25
data_[U2Ti1] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ U 1.3800 1.7500 0.9913 Ti 1.5400 1.4000 0.8517 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [4.7887] _cell_length_b [4.7887] _cell_length_c [2.8022] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [U2Ti] _chemical_formula_sum '[U2 Ti1]' _cell_volume [55.6492] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ U U0 2 0.3333 0.6667 0.5000 1 Ti Ti1 1 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
U2Ti
14.0423
14.3356
14.5454
14.7491
mp-1711
0
105839087345872.5
245372157526461.72
389146346217641.2
557309895631335.3
data_[Er12Ge16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0357] _cell_length_b [10.6194] _cell_length_c [14.2263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Er3Ge4] _chemical_formula_sum '[Er12 Ge16]' _cell_volume [609.6947] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.0000 0.3308 0.0969 1 Er Er1 4 0.0000 0.0476 0.2500 1 Ge Ge2 8 0.0000 0.3795 0.6084 1 Ge Ge3 4 0.0000 0.0000 0.0000 1 Ge Ge4 4 0.0000 0.2231 0.7500 1 ]
0.0
Ricci_MP
Er3Ge4
14.0246
14.3898
14.5901
14.7461
mp-1711
1
120668085287462.94
273948741464706.25
420313797204281.7
584061909670455.1
data_[Er12Ge16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [4.0357] _cell_length_b [10.6194] _cell_length_c [14.2263] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [Er3Ge4] _chemical_formula_sum '[Er12 Ge16]' _cell_volume [609.6947] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 8 0.0000 0.3308 0.0969 1 Er Er1 4 0.0000 0.0476 0.2500 1 Ge Ge2 8 0.0000 0.3795 0.6084 1 Ge Ge3 4 0.0000 0.0000 0.0000 1 Ge Ge4 4 0.0000 0.2231 0.7500 1 ]
0.0
Ricci_MP
Er3Ge4
14.0816
14.4377
14.6236
14.7665
mp-1714
0
717759366662458.9
1309688027237837.8
1507763100251943.0
1257598490855025.0
data_[Fe16Si32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [9.8765] _cell_length_b [7.7729] _cell_length_c [7.8178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [FeSi2] _chemical_formula_sum '[Fe16 Si32]' _cell_volume [600.1582] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 8 0.0000 0.1925 0.8123 1 Fe Fe1 8 0.2165 0.5000 0.5000 1 Si Si2 16 0.1265 0.0448 0.2732 1 Si Si3 16 0.1281 0.2263 0.5498 1 ]
0.6957950853002001
Ricci_MP
FeSi2
14.856
15.1172
15.1783
15.0995
mp-1714
1
1025184218165296.0
1262111341504510.0
1311351271805177.2
1014212999307535.0
data_[Fe16Si32] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Fe 1.8300 1.4000 0.8525 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [Cmce] _cell_length_a [9.8765] _cell_length_b [7.7729] _cell_length_c [7.8178] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [64] _chemical_formula_structural [FeSi2] _chemical_formula_sum '[Fe16 Si32]' _cell_volume [600.1582] _cell_formula_units_Z [16] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Fe Fe0 8 0.0000 0.1925 0.8123 1 Fe Fe1 8 0.2165 0.5000 0.5000 1 Si Si2 16 0.1265 0.0448 0.2732 1 Si Si3 16 0.1281 0.2263 0.5498 1 ]
0.6957950853002001
Ricci_MP
FeSi2
15.0108
15.1011
15.1177
15.0061
mp-1716
0
879507370018540.4
1138233860753042.2
1094159277698562.4
292161494422585.44
data_[Rh8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [7.3758] _cell_length_b [5.2600] _cell_length_c [5.4530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Rh2O3] _chemical_formula_sum '[Rh8 O12]' _cell_volume [211.5611] _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 [ Rh Rh0 8 0.1073 0.2503 0.5301 1 O O1 8 0.1511 0.3928 0.8880 1 O O2 4 0.0000 0.0501 0.2500 1 ]
0.56489472324167
Ricci_MP
Rh2O3
14.9442
15.0562
15.0391
14.4656
mp-1716
1
892422065389377.4
1496840397679620.8
1927719494108582.0
2000355940980996.8
data_[Rh8O12] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Rh 2.2800 1.3500 0.7450 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [Pbcn] _cell_length_a [7.3758] _cell_length_b [5.2600] _cell_length_c [5.4530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [60] _chemical_formula_structural [Rh2O3] _chemical_formula_sum '[Rh8 O12]' _cell_volume [211.5611] _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 [ Rh Rh0 8 0.1073 0.2503 0.5301 1 O O1 8 0.1511 0.3928 0.8880 1 O O2 4 0.0000 0.0501 0.2500 1 ]
0.56489472324167
Ricci_MP
Rh2O3
14.9506
15.1752
15.285
15.3011
mp-1720
0
1300641627106612.2
2353749536350302.0
2883410627748806.0
3207622479688902.5
data_[Sm8Ru16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.6337] _cell_length_b [7.6337] _cell_length_c [7.6337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [SmRu2] _chemical_formula_sum '[Sm8 Ru16]' _cell_volume [444.8390] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0000 0.0000 0.0000 1 Ru Ru1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
SmRu2
15.1142
15.3718
15.4599
15.5062
mp-1720
1
1245983228424934.0
2286274137619401.0
2817846857479802.5
3153929414272450.0
data_[Sm8Ru16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Ru 2.2000 1.3000 0.6610 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.6337] _cell_length_b [7.6337] _cell_length_c [7.6337] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [SmRu2] _chemical_formula_sum '[Sm8 Ru16]' _cell_volume [444.8390] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0000 0.0000 0.0000 1 Ru Ru1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
SmRu2
15.0955
15.3591
15.4499
15.4989
mp-1721
0
607020428336986.1
530082033826174.2
441576938023884.3
182654247504828.28
data_[Cs12C120] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [12.0176] _cell_length_b [12.0176] _cell_length_c [12.0176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [CsC10] _chemical_formula_sum '[Cs12 C120]' _cell_volume [1735.6265] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 12 0.0000 0.2227 0.5000 1 C C1 48 0.0602 0.1934 0.2168 1 C C2 48 0.0976 0.2538 0.1197 1 C C3 24 0.0000 0.2913 0.9405 1 ]
0.7574968982027501
Ricci_MP
CsC10
14.7832
14.7243
14.645
14.2616
mp-1721
1
912759589616432.0
881407388007582.6
774054901851410.9
538342024476726.7
data_[Cs12C120] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Cs 0.7900 2.6000 1.8100 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [Im-3] _cell_length_a [12.0176] _cell_length_b [12.0176] _cell_length_c [12.0176] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [204] _chemical_formula_structural [CsC10] _chemical_formula_sum '[Cs12 C120]' _cell_volume [1735.6265] _cell_formula_units_Z [12] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Cs Cs0 12 0.0000 0.2227 0.5000 1 C C1 48 0.0602 0.1934 0.2168 1 C C2 48 0.0976 0.2538 0.1197 1 C C3 24 0.0000 0.2913 0.9405 1 ]
0.7574968982027501
Ricci_MP
CsC10
14.9604
14.9452
14.8888
14.7311
mp-1722
0
304620970654558.8
664842029431742.8
1028859863552861.4
1671052763333160.0
data_[Zn26Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7992] _cell_length_b [7.6503] _cell_length_c [5.0661] _cell_angle_alpha [90.0000] _cell_angle_beta [100.7773] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zn13Fe] _chemical_formula_sum '[Zn26 Fe2]' _cell_volume [411.1595] _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 [ Zn Zn0 8 0.0758 0.2893 0.3140 1 Zn Zn1 8 0.1756 0.1804 0.7996 1 Zn Zn2 4 0.1146 0.5000 0.9379 1 Zn Zn3 4 0.2227 0.0000 0.3755 1 Zn Zn4 2 0.0000 0.0000 0.0000 1 Fe Fe5 2 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
Zn13Fe
14.4838
14.8227
15.0124
15.223
mp-1722
1
290933655862408.5
641562057875060.1
991159867913140.8
1617837681184825.2
data_[Zn26Fe2] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Zn 1.6500 1.3500 0.8800 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [C2/m] _cell_length_a [10.7992] _cell_length_b [7.6503] _cell_length_c [5.0661] _cell_angle_alpha [90.0000] _cell_angle_beta [100.7773] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [12] _chemical_formula_structural [Zn13Fe] _chemical_formula_sum '[Zn26 Fe2]' _cell_volume [411.1595] _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 [ Zn Zn0 8 0.0758 0.2893 0.3140 1 Zn Zn1 8 0.1756 0.1804 0.7996 1 Zn Zn2 4 0.1146 0.5000 0.9379 1 Zn Zn3 4 0.2227 0.0000 0.3755 1 Zn Zn4 2 0.0000 0.0000 0.0000 1 Fe Fe5 2 0.0000 0.0000 0.5000 1 ]
0.0
Ricci_MP
Zn13Fe
14.4638
14.8072
14.9961
15.2089
mp-1724
0
157854562428763.34
151283848106086.03
135934669761824.77
111762013316235.06
data_[Er4Fe34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [8.5084] _cell_length_b [8.5084] _cell_length_c [8.1816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Er2Fe17] _chemical_formula_sum '[Er4 Fe34]' _cell_volume [512.9388] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.2500 1 Er Er1 2 0.3333 0.6667 0.7500 1 Fe Fe2 12 0.0383 0.3677 0.2500 1 Fe Fe3 12 0.1659 0.8341 0.5167 1 Fe Fe4 6 0.0000 0.5000 0.0000 1 Fe Fe5 4 0.3333 0.6667 0.3950 1 ]
0.0
Ricci_MP
Er2Fe17
14.1983
14.1798
14.1333
14.0483
mp-1724
1
161143980501089.12
153572179843149.94
137173298338137.58
111800927904929.16
data_[Er4Fe34] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Er 1.2400 1.7500 1.0300 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [P6_3/mmc] _cell_length_a [8.5084] _cell_length_b [8.5084] _cell_length_c [8.1816] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [194] _chemical_formula_structural [Er2Fe17] _chemical_formula_sum '[Er4 Fe34]' _cell_volume [512.9388] _cell_formula_units_Z [2] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Er Er0 2 0.0000 0.0000 0.2500 1 Er Er1 2 0.3333 0.6667 0.7500 1 Fe Fe2 12 0.0383 0.3677 0.2500 1 Fe Fe3 12 0.1659 0.8341 0.5167 1 Fe Fe4 6 0.0000 0.5000 0.0000 1 Fe Fe5 4 0.3333 0.6667 0.3950 1 ]
0.0
Ricci_MP
Er2Fe17
14.2072
14.1863
14.1373
14.0484
mp-1725
0
64793154542614.19
126053554098430.08
149590624571575.3
109800007760450.23
data_[Ca4Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.5902] _cell_length_b [7.3849] _cell_length_c [7.5831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [CaZn2] _chemical_formula_sum '[Ca4 Zn8]' _cell_volume [257.0546] _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 0.2500 0.4497 1 Zn Zn1 8 0.0000 0.0615 0.8360 1 ]
0.0
Ricci_MP
CaZn2
13.8115
14.1006
14.1749
14.0406
mp-1725
1
74247719386123.83
145726493713723.44
169324976958157.03
118546874855346.36
data_[Ca4Zn8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [Imma] _cell_length_a [4.5902] _cell_length_b [7.3849] _cell_length_c [7.5831] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [74] _chemical_formula_structural [CaZn2] _chemical_formula_sum '[Ca4 Zn8]' _cell_volume [257.0546] _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 0.2500 0.4497 1 Zn Zn1 8 0.0000 0.0615 0.8360 1 ]
0.0
Ricci_MP
CaZn2
13.8707
14.1635
14.2287
14.0739
mp-1726
0
256707182600126.75
263363602119715.6
229677157298886.47
96685240024491.69
data_[K8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.8346] _cell_length_b [8.8346] _cell_length_c [7.2332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [KO3] _chemical_formula_sum '[K8 O24]' _cell_volume [564.5606] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.2500 1 K K1 4 0.0000 0.5000 0.2500 1 O O2 16 0.0663 0.2507 0.5000 1 O O3 8 0.2185 0.2815 0.5000 1 ]
0.62169848704942
Ricci_MP
KO3
14.4094
14.4206
14.3611
13.9854
mp-1726
1
276281937170564.6
384796377832194.3
395626642395450.8
314837814251104.7
data_[K8O24] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ K 0.8200 2.2000 1.5200 O 3.4400 0.6000 1.2600 ] _symmetry_space_group_name_H-M [I4/mcm] _cell_length_a [8.8346] _cell_length_b [8.8346] _cell_length_c [7.2332] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [140] _chemical_formula_structural [KO3] _chemical_formula_sum '[K8 O24]' _cell_volume [564.5606] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ K K0 4 0.0000 0.0000 0.2500 1 K K1 4 0.0000 0.5000 0.2500 1 O O2 16 0.0663 0.2507 0.5000 1 O O3 8 0.2185 0.2815 0.5000 1 ]
0.62169848704942
Ricci_MP
KO3
14.4414
14.5852
14.5973
14.4981
mp-1727
0
17762571093950.152
29682074235730.27
38316669042215.06
45733447792862.82
data_[Sr4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.4377] _cell_length_b [4.4377] _cell_length_c [13.9661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [SrSi2] _chemical_formula_sum '[Sr4 Si8]' _cell_volume [275.0336] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Si Si1 8 0.0000 0.0000 0.0832 1 ]
0.0
Ricci_MP
SrSi2
13.2495
13.4725
13.5834
13.6602
mp-1727
1
19230961063783.098
33224615632408.324
42170899815874.13
48794709869299.41
data_[Sr4Si8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sr 0.9500 2.0000 1.3200 Si 1.9000 1.1000 0.5400 ] _symmetry_space_group_name_H-M [I4_1/amd] _cell_length_a [4.4377] _cell_length_b [4.4377] _cell_length_c [13.9661] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [141] _chemical_formula_structural [SrSi2] _chemical_formula_sum '[Sr4 Si8]' _cell_volume [275.0336] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sr Sr0 4 0.0000 0.0000 0.5000 1 Si Si1 8 0.0000 0.0000 0.0832 1 ]
0.0
Ricci_MP
SrSi2
13.284
13.5215
13.625
13.6884
mp-1728
0
451710209659228.7
899487883671026.5
962511909919012.0
545592547518169.3
data_[Lu8Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.4898] _cell_length_b [7.4898] _cell_length_c [7.4898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [LuRh2] _chemical_formula_sum '[Lu8 Rh16]' _cell_volume [420.1591] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 8 0.0000 0.0000 0.0000 1 Rh Rh1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
LuRh2
14.6549
14.954
14.9834
14.7369
mp-1728
1
460199441686966.8
893770567887012.1
930366555481092.6
508412837240766.3
data_[Lu8Rh16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Lu 1.2700 1.7500 1.0010 Rh 2.2800 1.3500 0.7450 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.4898] _cell_length_b [7.4898] _cell_length_c [7.4898] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [LuRh2] _chemical_formula_sum '[Lu8 Rh16]' _cell_volume [420.1591] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Lu Lu0 8 0.0000 0.0000 0.0000 1 Rh Rh1 16 0.1250 0.1250 0.6250 1 ]
0.0
Ricci_MP
LuRh2
14.6629
14.9512
14.9687
14.7062
mp-1729
0
514342488705506.5
542507484518702.2
427908885249930.8
217294244294944.72
data_[Sm8Fe16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.3826] _cell_length_b [7.3826] _cell_length_c [7.3826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [SmFe2] _chemical_formula_sum '[Sm8 Fe16]' _cell_volume [402.3649] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0000 0.0000 0.5000 1 Fe Fe1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
SmFe2
14.7113
14.7344
14.6314
14.337
mp-1729
1
495610143433531.7
522401551964903.2
412612772357207.5
209208302540098.16
data_[Sm8Fe16] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 Fe 1.8300 1.4000 0.8525 ] _symmetry_space_group_name_H-M [Fd-3m] _cell_length_a [7.3826] _cell_length_b [7.3826] _cell_length_c [7.3826] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [227] _chemical_formula_structural [SmFe2] _chemical_formula_sum '[Sm8 Fe16]' _cell_volume [402.3649] _cell_formula_units_Z [8] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 8 0.0000 0.0000 0.5000 1 Fe Fe1 16 0.1250 0.1250 0.1250 1 ]
0.0
Ricci_MP
SmFe2
14.6951
14.718
14.6155
14.3206
mp-1730
0
172169453213843.34
415125312604705.6
773536655124447.4
1469999770863063.8
data_[Ba4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.0977] _cell_length_b [12.1767] _cell_length_c [4.3642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaGe] _chemical_formula_sum '[Ba4 Ge4]' _cell_volume [270.8973] _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 0.1368 0.2500 1 Ge Ge1 4 0.0000 0.4358 0.2500 1 ]
0.0
Ricci_MP
BaGe
14.236
14.6182
14.8885
15.1673
mp-1730
1
187855869590951.56
461149536992097.0
879537329011294.6
1660299137578497.8
data_[Ba4Ge4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [Cmcm] _cell_length_a [5.0977] _cell_length_b [12.1767] _cell_length_c [4.3642] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [63] _chemical_formula_structural [BaGe] _chemical_formula_sum '[Ba4 Ge4]' _cell_volume [270.8973] _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 0.1368 0.2500 1 Ge Ge1 4 0.0000 0.4358 0.2500 1 ]
0.0
Ricci_MP
BaGe
14.2738
14.6638
14.9443
15.2202
mp-1731
0
169906001268367.6
240765779685629.4
379703141074585.2
639050470273388.2
data_[La1Co5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.0227] _cell_length_b [5.0227] _cell_length_c [3.9604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [LaCo5] _chemical_formula_sum '[La1 Co5]' _cell_volume [86.5245] _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 [ La La0 1 0.0000 0.0000 0.0000 1 Co Co1 3 0.0000 0.5000 0.5000 1 Co Co2 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
LaCo5
14.2302
14.3816
14.5794
14.8055
mp-1731
1
168971314961213.34
237921277006212.16
374367663037470.1
631892159206844.6
data_[La1Co5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ La 1.1000 1.9500 1.1720 Co 1.8800 1.3500 0.7683 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.0227] _cell_length_b [5.0227] _cell_length_c [3.9604] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [LaCo5] _chemical_formula_sum '[La1 Co5]' _cell_volume [86.5245] _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 [ La La0 1 0.0000 0.0000 0.0000 1 Co Co1 3 0.0000 0.5000 0.5000 1 Co Co2 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
LaCo5
14.2278
14.3764
14.5733
14.8006
mp-1734
0
68181048229897.02
114593963930187.8
164840774274976.16
286270465358221.06
data_[Ca1Zn5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.3973] _cell_length_b [5.3973] _cell_length_c [4.2530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CaZn5] _chemical_formula_sum '[Ca1 Zn5]' _cell_volume [107.2936] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Zn Zn1 3 0.0000 0.5000 0.5000 1 Zn Zn2 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
CaZn5
13.8337
14.0592
14.2171
14.4568
mp-1734
1
73280449650932.3
103845121853451.3
149713669807734.2
264590018528040.0
data_[Ca1Zn5] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ca 1.0000 1.8000 1.1400 Zn 1.6500 1.3500 0.8800 ] _symmetry_space_group_name_H-M [P6/mmm] _cell_length_a [5.3973] _cell_length_b [5.3973] _cell_length_c [4.2530] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [191] _chemical_formula_structural [CaZn5] _chemical_formula_sum '[Ca1 Zn5]' _cell_volume [107.2936] _cell_formula_units_Z [1] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Ca Ca0 1 0.0000 0.0000 0.0000 1 Zn Zn1 3 0.0000 0.5000 0.5000 1 Zn Zn2 2 0.3333 0.6667 0.0000 1 ]
0.0
Ricci_MP
CaZn5
13.865
14.0164
14.1753
14.4226
mp-1735
0
3420303311359693.0
3649359729664853.5
3713932254009109.5
3671013529404983.0
data_[Ba2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4070] _cell_length_b [4.4070] _cell_length_c [7.2690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [BaC2] _chemical_formula_sum '[Ba2 C4]' _cell_volume [141.1784] _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 [ Ba Ba0 2 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.0000 0.4130 1 ]
1.6149003922474905
Ricci_MP
BaC2
15.5341
15.5622
15.5698
15.5648
mp-1735
1
742896352135951.0
1540735941472189.0
2300548106239220.5
3311880206706111.5
data_[Ba2C4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Ba 0.8900 2.1500 1.4900 C 2.5500 0.7000 0.3000 ] _symmetry_space_group_name_H-M [I4/mmm] _cell_length_a [4.4070] _cell_length_b [4.4070] _cell_length_c [7.2690] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [139] _chemical_formula_structural [BaC2] _chemical_formula_sum '[Ba2 C4]' _cell_volume [141.1784] _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 [ Ba Ba0 2 0.0000 0.0000 0.0000 1 C C1 4 0.0000 0.0000 0.4130 1 ]
1.6149003922474905
Ricci_MP
BaC2
14.8709
15.1877
15.3618
15.5201
mp-1738
0
161517597340.00446
97699224173.85052
1067802965679.4116
1670177643163.1184
data_[Sm4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9633] _cell_length_b [5.9633] _cell_length_c [5.9633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SmAs] _chemical_formula_sum '[Sm4 As4]' _cell_volume [212.0642] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
SmAs
11.2082
10.9899
12.0285
12.2228
mp-1738
1
2645415213675.27
8115270087064.972
21815583777612.617
48853002291962.04
data_[Sm4As4] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Sm 1.1700 1.8500 1.2290 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [Fm-3m] _cell_length_a [5.9633] _cell_length_b [5.9633] _cell_length_c [5.9633] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [225] _chemical_formula_structural [SmAs] _chemical_formula_sum '[Sm4 As4]' _cell_volume [212.0642] _cell_formula_units_Z [4] loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy [ Sm Sm0 4 0.0000 0.0000 0.5000 1 As As1 4 0.0000 0.0000 0.0000 1 ]
0.0
Ricci_MP
SmAs
12.4225
12.9093
13.3388
13.6889
mp-1739
0
139572983729954.28
209470318885143.75
229847922085702.5
221804272629246.84
data_[Hf10Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [7.9934] _cell_length_b [7.9934] _cell_length_c [5.5673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Hf5Ge3] _chemical_formula_sum '[Hf10 Ge6]' _cell_volume [308.0617] _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 [ Hf Hf0 6 0.0000 0.2525 0.2500 1 Hf Hf1 4 0.3333 0.6667 0.0000 1 Ge Ge2 6 0.0000 0.3897 0.7500 1 ]
0.0
Ricci_MP
Hf5Ge3
14.1448
14.3211
14.3614
14.346
mp-1739
1
141891429903381.25
230445750554033.75
248122515080316.1
225187775381326.72
data_[Hf10Ge6] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Hf 1.3000 1.5500 0.8500 Ge 2.0100 1.2500 0.7700 ] _symmetry_space_group_name_H-M [P6_3/mcm] _cell_length_a [7.9934] _cell_length_b [7.9934] _cell_length_c [5.5673] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [120.0000] _symmetry_Int_Tables_number [193] _chemical_formula_structural [Hf5Ge3] _chemical_formula_sum '[Hf10 Ge6]' _cell_volume [308.0617] _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 [ Hf Hf0 6 0.0000 0.2525 0.2500 1 Hf Hf1 4 0.3333 0.6667 0.0000 1 Ge Ge2 6 0.0000 0.3897 0.7500 1 ]
0.0
Ricci_MP
Hf5Ge3
14.152
14.3626
14.3947
14.3525
mp-1743
0
14608388708266.924
32574720387846.91
58586335154276.695
117268552883393.5
data_[Mo10As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.6901] _cell_length_b [9.6901] _cell_length_c [3.3002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Mo5As4] _chemical_formula_sum '[Mo10 As8]' _cell_volume [309.8781] _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 8 0.1208 0.2011 0.5000 1 Mo Mo1 2 0.0000 0.0000 0.0000 1 As As2 8 0.0573 0.7142 0.0000 1 ]
0.0
Ricci_MP
Mo5As4
13.1646
13.5129
13.7678
14.0692
mp-1743
1
8906353489676.994
16967365329775.928
33748333803750.25
82122313991211.92
data_[Mo10As8] loop_ _atom_type_symbol _atom_type_electronegativity _atom_type_radius _atom_type_ionic_radius [ Mo 2.1600 1.4500 0.7750 As 2.1800 1.1500 0.6600 ] _symmetry_space_group_name_H-M [I4/m] _cell_length_a [9.6901] _cell_length_b [9.6901] _cell_length_c [3.3002] _cell_angle_alpha [90.0000] _cell_angle_beta [90.0000] _cell_angle_gamma [90.0000] _symmetry_Int_Tables_number [87] _chemical_formula_structural [Mo5As4] _chemical_formula_sum '[Mo10 As8]' _cell_volume [309.8781] _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 8 0.1208 0.2011 0.5000 1 Mo Mo1 2 0.0000 0.0000 0.0000 1 As As2 8 0.0573 0.7142 0.0000 1 ]
0.0
Ricci_MP
Mo5As4
12.9497
13.2296
13.5283
13.9145