Material ID stringlengths 4 10 | Reduced_Formula stringlengths 1 17 | CIF stringlengths 763 1.71k | MACE_embds listlengths 1 144 | n_tokens int64 239 1.01k |
|---|---|---|---|---|
mp-755453 | MnP4 | data_[Mn8P32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.1231]
_cell_length_b [10.6055]
_cell_length_c [11.0853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9190]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MnP4]
_chemical_formula_sum '[Mn8 P32]'
_cell_volume [601.5179]
_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
[
Mn Mn0 4 0.0000 0.0940 0.7500 1.0
Mn Mn1 4 0.2500 0.2500 0.0000 1.0
P P2 8 0.0472 0.9094 0.0455 1.0
P P3 8 0.0572 0.6026 0.0255 1.0
P P4 8 0.1953 0.7525 0.7105 1.0
P P5 8 0.1984 0.4410 0.7170 1.0
] | [
[
-0.1700439453125,
0.18994140625,
0.04998779296875,
-0.300048828125,
-0.09002685546875,
0.300048828125,
0.1199951171875,
0.1800537109375,
0,
0.07000732421875,
-0.300048828125,
0.320068359375,
0.239990234375,
-0.1199951171875,
-0.489990234375,
-0.22998... | 444 |
mp-7432 | Sr(CdSb)2 | data_[Sr1Cd2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.7972]
_cell_length_b [4.7972]
_cell_length_c [7.9056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr(CdSb)2]
_chemical_formula_sum '[Sr1 Cd2 Sb2]'
_cell_volume [157.5589]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.0000 0.0000 0.0000 1.0
Cd Cd1 2 0.3333 0.6667 0.6322 1.0
Sb Sb2 2 0.3333 0.6667 0.2498 1.0
] | [
[
0.27001953125,
0.18994140625,
0.040008544921875,
-0.239990234375,
0.1600341796875,
-0.09002685546875,
0.47998046875,
0.08001708984375,
-0.239990234375,
-0.0200042724609375,
-0.1300048828125,
0.25,
0.199951171875,
-0.1600341796875,
-0.27001953125,
-0.... | 375 |
mp-861875 | LiHf2Re | data_[Li4Hf8Re4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Hf 1.3000 1.5500 0.8500
Re 1.9000 1.3500 0.7125
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5669]
_cell_length_b [6.5669]
_cell_length_c [6.5669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiHf2Re]
_chemical_formula_sum '[Li4 Hf8 Re4]'
_cell_volume [283.1901]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1.0
Hf Hf1 8 0.2500 0.2500 0.2500 1.0
Re Re2 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.09002685546875,
-0.0200042724609375,
0.04998779296875,
-0.419921875,
-0.07000732421875,
-0.07000732421875,
0.5,
0.1800537109375,
-0.05999755859375,
-0.08001708984375,
-0.509765625,
0.4599609375,
0.300048828125,
-0.18994140625,
-0.35009765625,
-0.11... | 372 |
mp-1229031 | AgPd2Au | data_[Ag3Pd6Au3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.8748]
_cell_length_b [2.8748]
_cell_length_c [27.9699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [AgPd2Au]
_chemical_formula_sum '[Ag3 Pd6 Au3]'
_cell_volume [200.1863]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 3 0.0000 0.0000 0.9980 1.0
Pd Pd1 3 0.0000 0.0000 0.2485 1.0
Pd Pd2 3 0.0000 0.0000 0.5018 1.0
Au Au3 3 0.0000 0.0000 0.7516 1.0
] | [
[
-0.08001708984375,
0.1400146484375,
0.04998779296875,
-0.18994140625,
-0.1500244140625,
0,
0.27001953125,
0.08001708984375,
-0.0200042724609375,
0,
-0.300048828125,
0.219970703125,
0.25,
-0.1300048828125,
-0.22998046875,
-0.239990234375,
0.199951... | 407 |
mp-1219667 | PuGa | data_[Pu1Ga1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.0881]
_cell_length_b [3.0881]
_cell_length_c [4.5075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [PuGa]
_chemical_formula_sum '[Pu1 Ga1]'
_cell_volume [42.9864]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pu Pu0 1 0.5000 0.5000 0.5000 1.0
Ga Ga1 1 0.0000 0.0000 0.0000 1.0
] | [
[
0.27001953125,
0.040008544921875,
0.01000213623046875,
-0.1800537109375,
-0.1199951171875,
0.05999755859375,
0.60009765625,
0.09002685546875,
0.029998779296875,
0.08001708984375,
-0.22998046875,
0.1600341796875,
0.3701171875,
-0.1500244140625,
-0.2099609... | 307 |
mp-1101049 | Ti5TlS8 | data_[Ti10Tl2S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.8699]
_cell_length_b [3.5128]
_cell_length_c [8.8303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3754]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti5TlS8]
_chemical_formula_sum '[Ti10 Tl2 S16]'
_cell_volume [536.9497]
_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
[
Ti Ti0 4 0.1603 0.0000 0.4954 1.0
Ti Ti1 4 0.2094 0.0000 0.8465 1.0
Ti Ti2 2 0.0000 0.5000 0.5000 1.0
Tl Tl3 2 0.0000 0.0000 0.0000 1.0
S S4 4 0.0757 0.0000 0.6661 1.0
S S5 4 0.0884 0.5000 0.3295 1.0
S S6 4 0.1624 0.5000 0.9915 1.0
S S7 4 0.2404 0.5000 0.6667 1.0
] | [
[
0.72021484375,
-0.1700439453125,
-0.040008544921875,
-0.22998046875,
-0.1300048828125,
0,
1.080078125,
0.0200042724609375,
0.22998046875,
0.04998779296875,
-0.1600341796875,
0.22998046875,
0.2099609375,
0.01000213623046875,
-0.25,
-0.2099609375,
... | 543 |
mp-21003 | Y2ReC2 | data_[Y8Re4C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Re 1.9000 1.3500 0.7125
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.5952]
_cell_length_b [5.1299]
_cell_length_c [9.9098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Y2ReC2]
_chemical_formula_sum '[Y8 Re4 C8]'
_cell_volume [335.2747]
_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
[
Y Y0 4 0.0321 0.7500 0.2830 1.0
Y Y1 4 0.1806 0.7500 0.9443 1.0
Re Re2 4 0.2219 0.7500 0.6351 1.0
C C3 4 0.0449 0.2500 0.2593 1.0
C C4 4 0.1787 0.2500 0.9519 1.0
] | [
[
0.5,
-0.1800537109375,
-0.0999755859375,
-0.22998046875,
-0.1500244140625,
-0.1099853515625,
1.16015625,
0.01000213623046875,
0.35009765625,
0.1500244140625,
-0.360107421875,
0.360107421875,
0.25,
-0.01000213623046875,
-0.22998046875,
-0.109985351562... | 438 |
mp-866181 | Li2NdIn | data_[Li8Nd4In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0070]
_cell_length_b [7.0070]
_cell_length_c [7.0070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2NdIn]
_chemical_formula_sum '[Li8 Nd4 In4]'
_cell_volume [344.0233]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1.0
Nd Nd1 4 0.0000 0.0000 0.0000 1.0
In In2 4 0.0000 0.0000 0.5000 1.0
] | [
[
-0.04998779296875,
0.04998779296875,
0.1199951171875,
-0.409912109375,
-0.07000732421875,
0,
0.1099853515625,
0.1800537109375,
-0.1600341796875,
-0.01000213623046875,
-0.300048828125,
0.3798828125,
0.2099609375,
-0.1600341796875,
-0.31005859375,
-0.1... | 372 |
mp-4093 | Cu3(PO4)2 | data_[Cu3P2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9092]
_cell_length_b [5.6109]
_cell_length_c [6.2504]
_cell_angle_alpha [73.4672]
_cell_angle_beta [87.1839]
_cell_angle_gamma [67.6070]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu3(PO4)2]
_chemical_formula_sum '[Cu3 P2 O8]'
_cell_volume [152.2634]
_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
[
Cu Cu0 2 0.2672 0.2101 0.3210 1.0
Cu Cu1 1 0.0000 0.0000 0.0000 1.0
P P2 2 0.3570 0.3323 0.7842 1.0
O O3 2 0.1545 0.6192 0.6598 1.0
O O4 2 0.2200 0.2205 0.0065 1.0
O O5 2 0.3366 0.6750 0.1609 1.0
O O6 2 0.3773 0.1361 0.6402 1.0
] | [
[
0.260009765625,
0.1700439453125,
0.219970703125,
-0.2099609375,
-0.029998779296875,
-0.07000732421875,
0.5400390625,
0.1199951171875,
0.07000732421875,
0.08001708984375,
-0.2900390625,
0.409912109375,
0.509765625,
-0.260009765625,
-0.300048828125,
-0... | 506 |
mp-4595 | VFe2Si | data_[V4Fe8Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.6263]
_cell_length_b [5.6263]
_cell_length_c [5.6263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [VFe2Si]
_chemical_formula_sum '[V4 Fe8 Si4]'
_cell_volume [178.1018]
_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
[
V V0 4 0.0000 0.0000 0.0000 1.0
Fe Fe1 8 0.2500 0.2500 0.2500 1.0
Si Si2 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.5400390625,
-0.05999755859375,
-0.1099853515625,
-0.330078125,
0.0999755859375,
0.0999755859375,
0.91015625,
0.1800537109375,
0.1700439453125,
0.07000732421875,
-0.320068359375,
0.389892578125,
0.320068359375,
-0.1700439453125,
-0.39990234375,
-0.1... | 372 |
mp-4854 | NdScGe | data_[Nd4Sc4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Sc 1.3600 1.6000 0.8850
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.3258]
_cell_length_b [4.3258]
_cell_length_c [16.0231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [NdScGe]
_chemical_formula_sum '[Nd4 Sc4 Ge4]'
_cell_volume [299.8336]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 4 0.0000 0.0000 0.3234 1.0
Sc Sc1 4 0.0000 0.5000 0.0000 1.0
Ge Ge2 4 0.0000 0.0000 0.1230 1.0
] | [
[
0.419921875,
0,
0.01000213623046875,
-0.08001708984375,
-0.05999755859375,
-0.0999755859375,
0.83984375,
-0.029998779296875,
0.01000213623046875,
0.1300048828125,
-0.330078125,
0.27001953125,
0.260009765625,
0.01000213623046875,
-0.1199951171875,
-0.... | 372 |
mp-1227831 | BaSr3(CoO3)4 | data_[Ba1Sr3Co4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.7668]
_cell_length_b [5.5362]
_cell_length_c [9.5846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [BaSr3(CoO3)4]
_chemical_formula_sum '[Ba1 Sr3 Co4 O12]'
_cell_volume [252.9360]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.0000 0.5000 0.1664 1.0
Sr Sr1 1 0.0000 0.0000 0.6682 1.0
Sr Sr2 1 0.5000 0.0000 0.3365 1.0
Sr Sr3 1 0.5000 0.5000 0.8311 1.0
Co Co4 2 0.2496 0.5000 0.5042 1.0
Co Co5 2 0.2500 0.0000 0.9955 1.0
O O6 2 0.0000 0.2289 0.9157 1.0
O O7 2 0.0000 0.2641 0.4304 1.0
O O8 2 0.5000 0.2300 0.0734 1.0
O O9 2 0.5000 0.2673 0.5793 1.0
O O10 1 0.0000 0.0000 0.1479 1.0
O O11 1 0.0000 0.5000 0.6563 1.0
O O12 1 0.5000 0.0000 0.8440 1.0
O O13 1 0.5000 0.5000 0.3517 1.0
] | [
[
0.39990234375,
0.029998779296875,
-0.1600341796875,
-0.35009765625,
0.18994140625,
-0.01000213623046875,
0.68017578125,
0.1199951171875,
-0.1300048828125,
-0.029998779296875,
-0.47998046875,
0.52001953125,
0.429931640625,
-0.239990234375,
-0.409912109375... | 774 |
mp-1224994 | GaCuTeSe | data_[Ga4Cu4Te4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I2_12_12_1]
_cell_length_a [5.8849]
_cell_length_b [5.8989]
_cell_length_c [11.6618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [24]
_chemical_formula_structural [GaCuTeSe]
_chemical_formula_sum '[Ga4 Cu4 Te4 Se4]'
_cell_volume [404.8332]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 4 0.0000 0.2500 0.1163 1.0
Cu Cu1 4 0.0000 0.2500 0.6158 1.0
Te Te2 4 0.2365 0.5000 0.7500 1.0
Se Se3 4 0.2500 0.0059 0.5000 1.0
] | [
[
-0.0999755859375,
0.040008544921875,
0.1400146484375,
-0.3798828125,
0.1500244140625,
0.01000213623046875,
0.08001708984375,
0.18994140625,
-0.199951171875,
-0.18994140625,
-0.25,
0.39990234375,
0.199951171875,
-0.07000732421875,
-0.3701171875,
0.119... | 434 |
mp-1103515 | Na2U(TeO5)2 | data_[Na4U2Te4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
U 1.3800 1.7500 0.9913
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9500]
_cell_length_b [3.9349]
_cell_length_c [8.6082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6175]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2U(TeO5)2]
_chemical_formula_sum '[Na4 U2 Te4 O20]'
_cell_volume [438.4687]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2173 0.0000 0.2870 1.0
U U1 2 0.0000 0.5000 0.5000 1.0
Te Te2 4 0.0703 0.0000 0.8543 1.0
O O3 4 0.0099 0.0000 0.6433 1.0
O O4 4 0.0496 0.5000 0.8062 1.0
O O5 4 0.0823 0.0000 0.0826 1.0
O O6 4 0.1405 0.5000 0.4716 1.0
O O7 4 0.2086 0.0000 0.8160 1.0
] | [
[
0.1300048828125,
0.07000732421875,
0.0200042724609375,
-0.2900390625,
0.1300048828125,
-0.040008544921875,
0.2099609375,
0.300048828125,
-0.1500244140625,
-0.09002685546875,
-0.39990234375,
0.35009765625,
0.389892578125,
-0.18994140625,
-0.340087890625,
... | 573 |
mp-1215353 | Zr4GeSb7 | data_[Zr4Ge1Sb7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ge 2.0100 1.2500 0.7700
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.3808]
_cell_length_b [3.9931]
_cell_length_c [9.6827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Zr4GeSb7]
_chemical_formula_sum '[Zr4 Ge1 Sb7]'
_cell_volume [285.3651]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.2418 0.5000 0.6586 1.0
Zr Zr1 1 0.2636 0.0000 0.1683 1.0
Zr Zr2 1 0.7399 0.5000 0.8348 1.0
Zr Zr3 1 0.7584 0.0000 0.3395 1.0
Ge Ge4 1 0.3681 0.0000 0.4544 1.0
Sb Sb5 1 0.0793 0.5000 0.3587 1.0
Sb Sb6 1 0.1342 0.5000 0.9540 1.0
Sb Sb7 1 0.4327 0.0000 0.8504 1.0
Sb Sb8 1 0.5682 0.5000 0.1502 1.0
Sb Sb9 1 0.6142 0.5000 0.5392 1.0
Sb Sb10 1 0.8686 0.0000 0.0468 1.0
Sb Sb11 1 0.9310 0.0000 0.6452 1.0
] | [
[
0.85986328125,
-0.1700439453125,
-0.1600341796875,
-0.1500244140625,
-0.07000732421875,
-0.01000213623046875,
1.16015625,
-0.0200042724609375,
0.330078125,
0.07000732421875,
-0.1500244140625,
0.2900390625,
0.239990234375,
0,
-0.31005859375,
-0.180053... | 670 |
mp-1111000 | Na3TlF6 | data_[Na12Tl4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.7522]
_cell_length_b [8.7522]
_cell_length_c [8.7522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Na3TlF6]
_chemical_formula_sum '[Na12 Tl4 F24]'
_cell_volume [670.4305]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 8 0.2500 0.2500 0.2500 1.0
Na Na1 4 0.0000 0.0000 0.5000 1.0
Tl Tl2 4 0.0000 0.0000 0.0000 1.0
F F3 24 0.0000 0.0000 0.2481 1.0
] | [
[
0.1500244140625,
0.1199951171875,
0.05999755859375,
-0.239990234375,
0.1600341796875,
-0.01000213623046875,
0.0200042724609375,
0.31005859375,
-0.1800537109375,
-0.08001708984375,
-0.27001953125,
0.300048828125,
0.360107421875,
-0.1700439453125,
-0.32006... | 411 |
mp-7818 | Pd4Se | data_[Pd8Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-42_1c]
_cell_length_a [5.3148]
_cell_length_b [5.3148]
_cell_length_c [5.7624]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [114]
_chemical_formula_structural [Pd4Se]
_chemical_formula_sum '[Pd8 Se2]'
_cell_volume [162.7714]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pd Pd0 8 0.1277 0.7324 0.3455 1.0
Se Se1 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.1700439453125,
-0.040008544921875,
-0.040008544921875,
-0.22998046875,
-0.1199951171875,
0,
0.64013671875,
0.05999755859375,
0.1300048828125,
0.01000213623046875,
-0.330078125,
0.25,
0.219970703125,
-0.08001708984375,
-0.18994140625,
-0.09997558593... | 309 |
mp-1205785 | LuMn2SiC | data_[Lu4Mn8Si4C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Mn 1.5500 1.4000 0.8775
Si 1.9000 1.1000 0.5400
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.6365]
_cell_length_b [10.5572]
_cell_length_c [6.9577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LuMn2SiC]
_chemical_formula_sum '[Lu4 Mn8 Si4 C4]'
_cell_volume [267.1147]
_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
[
Lu Lu0 4 0.0000 0.4571 0.2500 1.0
Mn Mn1 8 0.0000 0.1678 0.0605 1.0
Si Si2 4 0.0000 0.2637 0.7500 1.0
C C3 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.7001953125,
-0.2099609375,
-0.1099853515625,
-0.18994140625,
-0.05999755859375,
-0.01000213623046875,
1.41015625,
-0.04998779296875,
0.239990234375,
0.1099853515625,
-0.39990234375,
0.360107421875,
0.260009765625,
-0.040008544921875,
-0.2099609375,
... | 435 |
mp-3161 | LiAlSi | data_[Li4Al4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.9385]
_cell_length_b [5.9385]
_cell_length_c [5.9385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [LiAlSi]
_chemical_formula_sum '[Li4 Al4 Si4]'
_cell_volume [209.4210]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1.0
Al Al1 4 0.0000 0.0000 0.0000 1.0
Si Si2 4 0.2500 0.2500 0.2500 1.0
] | [
[
0.04998779296875,
0.04998779296875,
-0.040008544921875,
-0.39990234375,
0.05999755859375,
-0.07000732421875,
0.25,
0.1700439453125,
-0.1300048828125,
-0.1300048828125,
-0.35009765625,
0.3798828125,
0.239990234375,
-0.1600341796875,
-0.31005859375,
-0... | 371 |
mp-1013527 | BeGeP2 | data_[Be4Ge4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [5.2265]
_cell_length_b [5.2265]
_cell_length_c [10.4263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [BeGeP2]
_chemical_formula_sum '[Be4 Ge4 P8]'
_cell_volume [284.8064]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 4 0.0000 0.0000 0.5000 1.0
Ge Ge1 4 0.0000 0.0000 0.0000 1.0
P P2 8 0.2219 0.7500 0.6250 1.0
] | [
[
0.1400146484375,
-0.040008544921875,
0.07000732421875,
-0.27001953125,
-0.040008544921875,
-0.040008544921875,
0.5498046875,
0.199951171875,
0.01000213623046875,
-0.029998779296875,
-0.2099609375,
0.1800537109375,
0.199951171875,
-0.0999755859375,
-0.25,... | 373 |
mp-1177394 | Li4Mn3CrO8 | data_[Li8Mn6Cr2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.8775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.6355]
_cell_length_b [5.8229]
_cell_length_c [5.8762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7606]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li4Mn3CrO8]
_chemical_formula_sum '[Li8 Mn6 Cr2 O16]'
_cell_volume [306.0248]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.2500 0.5000 1.0
Li Li1 2 0.0000 0.0000 0.0000 1.0
Li Li2 2 0.0000 0.5000 0.0000 1.0
Mn Mn3 4 0.2500 0.2500 0.0000 1.0
Mn Mn4 2 0.0000 0.5000 0.5000 1.0
Cr Cr5 2 0.0000 0.0000 0.5000 1.0
O O6 8 0.0025 0.2573 0.2703 1.0
O O7 4 0.2306 0.0000 0.7485 1.0
O O8 4 0.2430 0.0000 0.2156 1.0
] | [
[
0.1400146484375,
-0.0200042724609375,
0.08001708984375,
-0.300048828125,
0.1099853515625,
-0.239990234375,
0.4599609375,
0.199951171875,
-0.1800537109375,
-0.1300048828125,
-0.409912109375,
0.340087890625,
0.27001953125,
-0.1300048828125,
-0.18994140625,... | 605 |
mp-984769 | CaTl2Cd | data_[Ca4Tl8Cd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Tl 1.6200 1.9000 1.3325
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6181]
_cell_length_b [7.6181]
_cell_length_c [7.6181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CaTl2Cd]
_chemical_formula_sum '[Ca4 Tl8 Cd4]'
_cell_volume [442.1244]
_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 0.5000 1.0
Tl Tl1 8 0.2500 0.2500 0.2500 1.0
Cd Cd2 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.199951171875,
0.1400146484375,
0.040008544921875,
-0.18994140625,
0.05999755859375,
-0.09002685546875,
0.43994140625,
0.04998779296875,
-0.1700439453125,
0.040008544921875,
-0.1800537109375,
0.27001953125,
0.199951171875,
-0.1500244140625,
-0.189941406... | 372 |
mp-582736 | Eu(MgSb)2 | data_[Eu1Mg2Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Mg 1.3100 1.5000 0.8600
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.7426]
_cell_length_b [4.7426]
_cell_length_c [7.7369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Eu(MgSb)2]
_chemical_formula_sum '[Eu1 Mg2 Sb2]'
_cell_volume [150.7066]
_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
[
Eu Eu0 1 0.0000 0.0000 0.0000 1.0
Mg Mg1 2 0.3333 0.6667 0.6306 1.0
Sb Sb2 2 0.3333 0.6667 0.2508 1.0
] | [
[
0.219970703125,
0.2099609375,
0.01000213623046875,
-0.040008544921875,
0.01000213623046875,
0.0200042724609375,
0.330078125,
-0.01000213623046875,
-0.18994140625,
0.07000732421875,
-0.09002685546875,
0.0999755859375,
0.22998046875,
-0.1700439453125,
-0.2... | 375 |
mp-1185885 | MgHg5 | data_[Mg1Hg5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.7081]
_cell_length_b [3.7081]
_cell_length_c [13.1581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [MgHg5]
_chemical_formula_sum '[Mg1 Hg5]'
_cell_volume [156.6812]
_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
[
Mg Mg0 1 0.6667 0.3333 0.5000 1.0
Hg Hg1 2 0.0000 0.0000 0.3485 1.0
Hg Hg2 2 0.6667 0.3333 0.8263 1.0
Hg Hg3 1 0.0000 0.0000 0.0000 1.0
] | [
[
-0.27001953125,
0.0999755859375,
0.1700439453125,
-0.3701171875,
-0.029998779296875,
0.07000732421875,
-0.260009765625,
0.1400146484375,
-0.0999755859375,
-0.040008544921875,
-0.1400146484375,
0.1800537109375,
0.1300048828125,
-0.09002685546875,
-0.27001... | 377 |
mp-22460 | LiIn | data_[Li8In8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [6.8996]
_cell_length_b [6.8996]
_cell_length_c [6.8996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [LiIn]
_chemical_formula_sum '[Li8 In8]'
_cell_volume [328.4559]
_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
[
Li Li0 8 0.0000 0.0000 0.0000 1.0
In In1 8 0.0000 0.0000 0.5000 1.0
] | [
[
0,
0.05999755859375,
0.1500244140625,
-0.409912109375,
-0.040008544921875,
-0.040008544921875,
0.1500244140625,
0.199951171875,
-0.2099609375,
-0.040008544921875,
-0.25,
0.35009765625,
0.1600341796875,
-0.1199951171875,
-0.239990234375,
-0.0499877929... | 308 |
mp-1228079 | Ba3Sr(SnO3)4 | data_[Ba3Sr1Sn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.1714]
_cell_length_b [5.9011]
_cell_length_c [11.7991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Ba3Sr(SnO3)4]
_chemical_formula_sum '[Ba3 Sr1 Sn4 O12]'
_cell_volume [290.4422]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.5000 0.0000 0.2497 1.0
Ba Ba1 1 0.5000 0.5000 0.5000 1.0
Sr Sr2 1 0.5000 0.5000 0.0000 1.0
Sn Sn3 2 0.0000 0.5000 0.2492 1.0
Sn Sn4 1 0.0000 0.0000 0.0000 1.0
Sn Sn5 1 0.0000 0.0000 0.5000 1.0
O O6 4 0.0000 0.2501 0.3748 1.0
O O7 4 0.0000 0.2526 0.1234 1.0
O O8 2 0.5000 0.5000 0.2484 1.0
O O9 1 0.5000 0.0000 0.0000 1.0
O O10 1 0.5000 0.0000 0.5000 1.0
] | [
[
0.260009765625,
0.05999755859375,
-0.05999755859375,
-0.27001953125,
0.1700439453125,
-0.040008544921875,
0.39990234375,
0.1300048828125,
-0.1500244140625,
0.0200042724609375,
-0.219970703125,
0.330078125,
0.27001953125,
-0.1300048828125,
-0.260009765625... | 673 |
mp-762390 | LiV5O10 | data_[Li1V5O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.1119]
_cell_length_b [5.1482]
_cell_length_c [7.8142]
_cell_angle_alpha [74.1748]
_cell_angle_beta [74.8732]
_cell_angle_gamma [78.9681]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiV5O10]
_chemical_formula_sum '[Li1 V5 O10]'
_cell_volume [189.3913]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.4959 0.2942 0.5517 1.0
V V1 1 0.0376 0.8972 0.6818 1.0
V V2 1 0.4989 0.9915 0.9989 1.0
V V3 1 0.9784 0.6538 0.1403 1.0
V V4 1 0.9854 0.3155 0.8868 1.0
V V5 1 1.0000 0.0773 0.3188 1.0
O O6 1 0.1857 0.5335 0.6920 1.0
O O7 1 0.2017 0.3239 0.0672 1.0
O O8 1 0.2281 0.0992 0.4786 1.0
O O9 1 0.2308 0.9806 0.8500 1.0
O O10 1 0.2463 0.7944 0.2146 1.0
O O11 1 0.7534 0.1868 0.7783 1.0
O O12 1 0.7884 0.6612 0.9479 1.0
O O13 1 0.7884 0.9167 0.5180 1.0
O O14 1 0.7900 0.0348 0.1265 1.0
O O15 1 0.7965 0.4526 0.3307 1.0
] | [
[
0.239990234375,
0.0200042724609375,
0.1099853515625,
-0.300048828125,
0.2099609375,
-0.1800537109375,
0.469970703125,
0.25,
-0.330078125,
-0.1600341796875,
-0.409912109375,
0.3798828125,
0.320068359375,
-0.1600341796875,
-0.1700439453125,
0,
0.17... | 809 |
mp-976972 | HoTmCu2 | data_[Ho4Tm4Cu8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Tm 1.2500 1.7500 1.0950
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.8562]
_cell_length_b [6.8562]
_cell_length_c [6.8562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [HoTmCu2]
_chemical_formula_sum '[Ho4 Tm4 Cu8]'
_cell_volume [322.2890]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0000 0.0000 0.5000 1.0
Tm Tm1 4 0.0000 0.0000 0.0000 1.0
Cu Cu2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.25,
0.029998779296875,
-0.029998779296875,
-0.1500244140625,
-0.07000732421875,
0.029998779296875,
0.60009765625,
0.05999755859375,
0.05999755859375,
0.0999755859375,
-0.280029296875,
0.239990234375,
0.280029296875,
-0.0999755859375,
-0.2099609375,
... | 372 |
mp-31057 | Ho3InN | data_[Ho3In1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
In 1.7800 1.5500 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.7888]
_cell_length_b [4.7888]
_cell_length_c [4.7888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ho3InN]
_chemical_formula_sum '[Ho3 In1 N1]'
_cell_volume [109.8230]
_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
[
Ho Ho0 3 0.0000 0.5000 0.5000 1.0
In In1 1 0.0000 0.0000 0.0000 1.0
N N2 1 0.5000 0.5000 0.5000 1.0
] | [
[
0.199951171875,
0.1400146484375,
-0.01000213623046875,
-0.199951171875,
-0.07000732421875,
0.040008544921875,
0.389892578125,
0.09002685546875,
0.1400146484375,
0.1199951171875,
-0.239990234375,
0.340087890625,
0.300048828125,
-0.1500244140625,
-0.330078... | 372 |
mp-1225887 | CsLiZnS2 | data_[Cs2Li2Zn2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.0854]
_cell_length_b [4.0854]
_cell_length_c [14.2854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [CsLiZnS2]
_chemical_formula_sum '[Cs2 Li2 Zn2 S4]'
_cell_volume [238.4261]
_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
[
Cs Cs0 2 0.0000 0.0000 0.0000 1.0
Li Li1 2 0.0000 0.5000 0.7500 1.0
Zn Zn2 2 0.0000 0.5000 0.2500 1.0
S S3 4 0.0000 0.0000 0.3418 1.0
] | [
[
0.029998779296875,
0.27001953125,
0.1700439453125,
-0.35009765625,
0.0200042724609375,
0.0200042724609375,
-0.1700439453125,
0.1500244140625,
-0.25,
-0.1500244140625,
-0.0999755859375,
0.219970703125,
0.31005859375,
-0.22998046875,
-0.260009765625,
-... | 436 |
mp-1221109 | Nd4FeSn8 | data_[Nd4Fe1Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.5049]
_cell_length_b [4.5709]
_cell_length_c [16.9599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Nd4FeSn8]
_chemical_formula_sum '[Nd4 Fe1 Sn8]'
_cell_volume [349.2227]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.0000 0.0000 0.0980 1.0
Nd Nd1 1 0.0000 0.5000 0.6021 1.0
Nd Nd2 1 0.5000 0.0000 0.8998 1.0
Nd Nd3 1 0.5000 0.5000 0.3957 1.0
Fe Fe4 1 0.0000 0.0000 0.3059 1.0
Sn Sn5 1 0.0000 0.0000 0.4538 1.0
Sn Sn6 1 0.0000 0.0000 0.7490 1.0
Sn Sn7 1 0.0000 0.5000 0.2394 1.0
Sn Sn8 1 0.0000 0.5000 0.9382 1.0
Sn Sn9 1 0.5000 0.0000 0.2386 1.0
Sn Sn10 1 0.5000 0.0000 0.5701 1.0
Sn Sn11 1 0.5000 0.5000 0.0601 1.0
Sn Sn12 1 0.5000 0.5000 0.7523 1.0
] | [
[
0.419921875,
0.05999755859375,
-0.029998779296875,
-0.05999755859375,
-0.0999755859375,
-0.0999755859375,
0.740234375,
-0.08001708984375,
-0.040008544921875,
0.1300048828125,
-0.22998046875,
0.260009765625,
0.2099609375,
0.0200042724609375,
-0.1899414062... | 706 |
mp-1219387 | Sm(GaFe)6 | data_[Sm2Ga12Fe12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ga 1.8100 1.3000 0.7600
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.0458]
_cell_length_b [8.6010]
_cell_length_c [8.6991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sm(GaFe)6]
_chemical_formula_sum '[Sm2 Ga12 Fe12]'
_cell_volume [377.5278]
_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
[
Sm Sm0 2 0.0000 0.0000 0.0000 1.0
Ga Ga1 4 0.0000 0.0000 0.3455 1.0
Ga Ga2 4 0.0000 0.3321 0.0000 1.0
Ga Ga3 4 0.0000 0.5000 0.3117 1.0
Fe Fe4 8 0.2500 0.2500 0.2500 1.0
Fe Fe5 4 0.0000 0.2568 0.5000 1.0
] | [
[
0.05999755859375,
0.01000213623046875,
-0.1199951171875,
-0.18994140625,
-0.1199951171875,
-0.01000213623046875,
0.580078125,
0.0200042724609375,
0.07000732421875,
0.07000732421875,
-0.39990234375,
0.239990234375,
0.260009765625,
-0.05999755859375,
-0.20... | 476 |
mp-1112967 | Cs3TmCl6 | data_[Cs12Tm4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tm 1.2500 1.7500 1.0950
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.7789]
_cell_length_b [11.7789]
_cell_length_c [11.7789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs3TmCl6]
_chemical_formula_sum '[Cs12 Tm4 Cl24]'
_cell_volume [1634.2488]
_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
[
Cs Cs0 8 0.2500 0.2500 0.2500 1.0
Cs Cs1 4 0.0000 0.0000 0.5000 1.0
Tm Tm2 4 0.0000 0.0000 0.0000 1.0
Cl Cl3 24 0.0000 0.0000 0.2212 1.0
] | [
[
0.1199951171875,
0.31005859375,
0.1400146484375,
-0.320068359375,
0.029998779296875,
0.0999755859375,
-0.239990234375,
0.219970703125,
-0.300048828125,
-0.1600341796875,
-0.1500244140625,
0.260009765625,
0.35009765625,
-0.260009765625,
-0.31005859375,
... | 415 |
mp-20785 | Nd(FeGe)2 | data_[Nd2Fe4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Fe 1.8300 1.4000 0.8525
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0329]
_cell_length_b [4.0329]
_cell_length_c [10.7755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Nd(FeGe)2]
_chemical_formula_sum '[Nd2 Fe4 Ge4]'
_cell_volume [175.2528]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.0000 0.0000 1.0
Fe Fe1 4 0.0000 0.5000 0.2500 1.0
Ge Ge2 4 0.0000 0.0000 0.3784 1.0
] | [
[
0.4599609375,
-0.01000213623046875,
-0.07000732421875,
-0.1400146484375,
-0.029998779296875,
-0.0999755859375,
0.9501953125,
-0.040008544921875,
0.04998779296875,
0.1199951171875,
-0.340087890625,
0.320068359375,
0.27001953125,
0,
-0.199951171875,
-0... | 375 |
mp-1225833 | CsZnFeF6 | data_[Cs4Zn4Fe4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zn 1.6500 1.3500 0.8800
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4532]
_cell_length_b [7.5172]
_cell_length_c [10.7040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsZnFeF6]
_chemical_formula_sum '[Cs4 Zn4 Fe4 F24]'
_cell_volume [599.7155]
_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
[
Cs Cs0 4 0.0000 0.2500 0.3783 1.0
Zn Zn1 4 0.2500 0.2500 0.7500 1.0
Fe Fe2 4 0.0000 0.0000 0.0000 1.0
F F3 16 0.1886 0.0503 0.8793 1.0
F F4 4 0.0000 0.2500 0.0648 1.0
F F5 4 0.0000 0.2500 0.6789 1.0
] | [
[
0.18994140625,
0.300048828125,
0.1500244140625,
-0.35009765625,
0.1300048828125,
0.07000732421875,
-0.0200042724609375,
0.18994140625,
-0.3701171875,
-0.1600341796875,
-0.1199951171875,
0.2900390625,
0.360107421875,
-0.260009765625,
-0.280029296875,
... | 504 |
mp-862683 | Ac2GaCu | data_[Ac8Ga4Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.6628]
_cell_length_b [7.6628]
_cell_length_c [7.6628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ac2GaCu]
_chemical_formula_sum '[Ac8 Ga4 Cu4]'
_cell_volume [449.9570]
_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
[
Ac Ac0 8 0.2500 0.2500 0.2500 1.0
Ga Ga1 4 0.0000 0.0000 0.0000 1.0
Cu Cu2 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.39990234375,
-0.040008544921875,
-0.01000213623046875,
-0.1099853515625,
-0.08001708984375,
-0.05999755859375,
0.669921875,
-0.0200042724609375,
0.01000213623046875,
0.09002685546875,
-0.22998046875,
0.1800537109375,
0.260009765625,
-0.029998779296875,
... | 372 |
mp-567771 | Ba(Si3N4)2 | data_[Ba2Si12N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.9921]
_cell_length_b [9.4248]
_cell_length_c [4.8716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ba(Si3N4)2]
_chemical_formula_sum '[Ba2 Si12 N16]'
_cell_volume [366.9524]
_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 0.1662 1.0
Si Si1 8 0.2012 0.3395 0.1519 1.0
Si Si2 4 0.0000 0.3717 0.6474 1.0
N N3 8 0.1796 0.2982 0.8003 1.0
N N4 4 0.0000 0.3180 0.3020 1.0
N N5 4 0.2143 0.0000 0.7075 1.0
] | [
[
0.320068359375,
0.01000213623046875,
-0.029998779296875,
-0.2900390625,
0.1300048828125,
0.0200042724609375,
0.39990234375,
0.1199951171875,
-0.239990234375,
0.01000213623046875,
-0.1500244140625,
0.320068359375,
0.1700439453125,
-0.09002685546875,
-0.22... | 478 |
mp-30818 | Li2AlPt | data_[Li8Al4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.0535]
_cell_length_b [6.0535]
_cell_length_c [6.0535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Li2AlPt]
_chemical_formula_sum '[Li8 Al4 Pt4]'
_cell_volume [221.8306]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1.0
Li Li1 4 0.2500 0.2500 0.7500 1.0
Al Al2 4 0.0000 0.0000 0.0000 1.0
Pt Pt3 4 0.2500 0.2500 0.2500 1.0
] | [
[
0.040008544921875,
0.0200042724609375,
0.08001708984375,
-0.3701171875,
-0.029998779296875,
-0.1300048828125,
0.330078125,
0.1800537109375,
-0.1099853515625,
-0.05999755859375,
-0.39990234375,
0.409912109375,
0.219970703125,
-0.1400146484375,
-0.28002929... | 405 |
mp-8762 | Er2S2O | data_[Er8S8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2240]
_cell_length_b [6.8403]
_cell_length_c [6.8265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Er2S2O]
_chemical_formula_sum '[Er8 S8 O4]'
_cell_volume [378.8203]
_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 0.1386 0.0535 0.2495 1.0
Er Er1 4 0.4246 0.6448 0.1771 1.0
S S2 4 0.0750 0.7228 0.0305 1.0
S S3 4 0.3191 0.1324 0.9211 1.0
O O4 4 0.3831 0.5872 0.8503 1.0
] | [
[
0.429931640625,
-0.09002685546875,
-0.08001708984375,
-0.1099853515625,
0.1800537109375,
-0.0999755859375,
0.81982421875,
0.029998779296875,
-0.0200042724609375,
0.09002685546875,
-0.18994140625,
0.260009765625,
0.219970703125,
-0.05999755859375,
-0.1700... | 438 |
mp-556584 | Pm2O3 | data_[Pm12O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.4808]
_cell_length_b [3.6550]
_cell_length_c [8.9733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2869]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pm2O3]
_chemical_formula_sum '[Pm12 O18]'
_cell_volume [467.3044]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pm Pm0 4 0.0322 0.0000 0.8134 1.0
Pm Pm1 4 0.1338 0.5000 0.4894 1.0
Pm Pm2 4 0.1924 0.5000 0.1390 1.0
O O3 4 0.0266 0.5000 0.6565 1.0
O O4 4 0.1293 0.0000 0.2853 1.0
O O5 4 0.1749 0.0000 0.9733 1.0
O O6 4 0.2021 0.0000 0.6260 1.0
O O7 2 0.0000 0.5000 0.0000 1.0
] | [
[
0.219970703125,
-0.1800537109375,
-0.01000213623046875,
-0.0999755859375,
0.1400146484375,
-0.1300048828125,
0.72021484375,
0.0200042724609375,
0.07000732421875,
0.07000732421875,
-0.27001953125,
0.219970703125,
0.300048828125,
0.01000213623046875,
-0.04... | 513 |
mp-1221415 | Na(Ti3Se4)2 | data_[Na1Ti6Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [9.8466]
_cell_length_b [9.8466]
_cell_length_c [3.5955]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Na(Ti3Se4)2]
_chemical_formula_sum '[Na1 Ti6 Se8]'
_cell_volume [301.9022]
_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
[
Na Na0 1 0.0000 0.0000 0.5000 1.0
Ti Ti1 6 0.1283 0.4920 0.7498 1.0
Se Se2 6 0.0505 0.7044 0.7507 1.0
Se Se3 2 0.3333 0.6667 0.2500 1.0
] | [
[
-0.040008544921875,
0.1199951171875,
0.08001708984375,
-0.1700439453125,
0.029998779296875,
-0.08001708984375,
-0.27001953125,
0.25,
-0.1700439453125,
-0.040008544921875,
-0.219970703125,
0.22998046875,
0.18994140625,
-0.1400146484375,
-0.260009765625,
... | 410 |
mp-1183083 | Ac3Y | data_[Ac6Y2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Y 1.2200 1.8000 1.0400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.5173]
_cell_length_b [5.5173]
_cell_length_c [11.0211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ac3Y]
_chemical_formula_sum '[Ac6 Y2]'
_cell_volume [335.4860]
_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
[
Ac Ac0 4 0.0000 0.5000 0.2500 1.0
Ac Ac1 2 0.0000 0.0000 0.5000 1.0
Y Y2 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.300048828125,
0.0200042724609375,
0.05999755859375,
-0.1400146484375,
-0.199951171875,
-0.01000213623046875,
0.56005859375,
0.01000213623046875,
0,
0.1199951171875,
-0.260009765625,
0.1800537109375,
0.280029296875,
-0.05999755859375,
-0.199951171875,
... | 343 |
mp-1095370 | BiPdSe | data_[Bi4Pd4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pd 2.2000 1.4000 0.8462
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.5369]
_cell_length_b [6.5369]
_cell_length_c [6.5369]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [BiPdSe]
_chemical_formula_sum '[Bi4 Pd4 Se4]'
_cell_volume [279.3282]
_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
[
Bi Bi0 4 0.1258 0.6258 0.8742 1.0
Pd Pd1 4 0.0099 0.0099 0.0099 1.0
Se Se2 4 0.1219 0.8781 0.3781 1.0
] | [
[
-0.1800537109375,
0.1500244140625,
0.0999755859375,
-0.18994140625,
-0.05999755859375,
0.05999755859375,
0.1199951171875,
-0.0200042724609375,
-0.1199951171875,
-0.040008544921875,
-0.0999755859375,
0.0999755859375,
0.1600341796875,
-0.040008544921875,
-... | 371 |
mp-570863 | CrCoPt2 | data_[Cr1Co1Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8169]
_cell_length_b [3.8169]
_cell_length_c [3.7555]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CrCoPt2]
_chemical_formula_sum '[Cr1 Co1 Pt2]'
_cell_volume [54.7137]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.0000 0.0000 0.0000 1.0
Co Co1 1 0.5000 0.5000 0.0000 1.0
Pt Pt2 2 0.0000 0.5000 0.5000 1.0
] | [
[
0.04998779296875,
0.2099609375,
0.260009765625,
-0.25,
-0.01000213623046875,
-0.0200042724609375,
0.4599609375,
0.1300048828125,
-0.0999755859375,
0.1500244140625,
-0.1700439453125,
0.219970703125,
0.27001953125,
-0.1600341796875,
-0.22998046875,
-0.... | 371 |
mp-5682 | Th(SiNi)2 | data_[Th2Si4Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.0681]
_cell_length_b [4.0681]
_cell_length_c [9.5508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Th(SiNi)2]
_chemical_formula_sum '[Th2 Si4 Ni4]'
_cell_volume [158.0636]
_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
[
Th Th0 2 0.0000 0.0000 0.0000 1.0
Si Si1 4 0.0000 0.0000 0.3709 1.0
Ni Ni2 4 0.0000 0.5000 0.2500 1.0
] | [
[
1.099609375,
-0.389892578125,
-0.340087890625,
-0.040008544921875,
-0.0999755859375,
-0.1700439453125,
1.7802734375,
-0.1700439453125,
0.320068359375,
0.1800537109375,
-0.52001953125,
0.419921875,
0.219970703125,
0.0999755859375,
-0.22998046875,
-0.1... | 374 |
mp-1094322 | MgTi5 | data_[Mg1Ti5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ti 1.5400 1.4000 0.8517
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [2.9587]
_cell_length_b [2.9587]
_cell_length_c [14.3234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [MgTi5]
_chemical_formula_sum '[Mg1 Ti5]'
_cell_volume [108.5905]
_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
[
Mg Mg0 1 0.0000 0.0000 0.0000 1.0
Ti Ti1 2 0.0000 0.0000 0.3363 1.0
Ti Ti2 2 0.3333 0.6667 0.8206 1.0
Ti Ti3 1 0.3333 0.6667 0.5000 1.0
] | [
[
-0.22998046875,
-0.01000213623046875,
0.219970703125,
-0.360107421875,
-0.07000732421875,
0.029998779296875,
0.1199951171875,
0.1199951171875,
0,
-0.029998779296875,
-0.260009765625,
0.1600341796875,
0.1800537109375,
-0.09002685546875,
-0.260009765625,
... | 377 |
mp-1106351 | Nd(As3Os)4 | data_[Nd2As24Os8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
As 2.1800 1.1500 0.6600
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M [Im-3]
_cell_length_a [8.6532]
_cell_length_b [8.6532]
_cell_length_c [8.6532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [204]
_chemical_formula_structural [Nd(As3Os)4]
_chemical_formula_sum '[Nd2 As24 Os8]'
_cell_volume [647.9242]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 2 0.0000 0.0000 0.0000 1.0
As As1 24 0.0000 0.3467 0.1491 1.0
Os Os2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.449951171875,
-0.09002685546875,
-0.0999755859375,
-0.1800537109375,
0.05999755859375,
-0.07000732421875,
0.68994140625,
0.01000213623046875,
0.07000732421875,
0.04998779296875,
-0.239990234375,
0.300048828125,
0.239990234375,
0.0200042724609375,
-0.19... | 378 |
mp-862925 | PmInPt2 | data_[Pm4In4Pt8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9223]
_cell_length_b [6.9223]
_cell_length_c [6.9223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [PmInPt2]
_chemical_formula_sum '[Pm4 In4 Pt8]'
_cell_volume [331.7059]
_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
[
Pm Pm0 4 0.0000 0.0000 0.5000 1.0
In In1 4 0.0000 0.0000 0.0000 1.0
Pt Pt2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.239990234375,
-0.0999755859375,
-0.029998779296875,
-0.07000732421875,
0.08001708984375,
-0.1099853515625,
0.68017578125,
0.01000213623046875,
0.05999755859375,
0.1099853515625,
-0.31005859375,
0.2099609375,
0.300048828125,
-0.01000213623046875,
-0.099... | 372 |
mp-8954 | TaSe2 | data_[Ta4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [3.4742]
_cell_length_b [24.4610]
_cell_length_c [6.0204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [TaSe2]
_chemical_formula_sum '[Ta4 Se8]'
_cell_volume [511.6373]
_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
[
Ta Ta0 4 0.0000 0.0000 0.9185 1.0
Se Se1 8 0.0000 0.0686 0.2518 1.0
] | [
[
1.080078125,
-0.419921875,
-0.219970703125,
-0.029998779296875,
-0.0200042724609375,
-0.1199951171875,
1.6201171875,
-0.1500244140625,
0.35009765625,
0.1099853515625,
-0.2099609375,
0.3701171875,
0.1800537109375,
0.07000732421875,
-0.199951171875,
-0... | 309 |
mp-30493 | ZnCdPt2 | data_[Zn1Cd1Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.9541]
_cell_length_b [2.9541]
_cell_length_c [7.3874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZnCdPt2]
_chemical_formula_sum '[Zn1 Cd1 Pt2]'
_cell_volume [64.4690]
_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 0.0000 0.0000 0.0000 1.0
Cd Cd1 1 0.0000 0.0000 0.5000 1.0
Pt Pt2 2 0.5000 0.5000 0.2247 1.0
] | [
[
-0.5400390625,
0.1800537109375,
0.18994140625,
-0.419921875,
-0.04998779296875,
0.05999755859375,
0.09002685546875,
0.260009765625,
-0.040008544921875,
-0.040008544921875,
-0.320068359375,
0.22998046875,
0.199951171875,
-0.1400146484375,
-0.2099609375,
... | 371 |
mp-865426 | YbNdAg2 | data_[Yb4Nd4Ag8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Nd 1.1400 1.8500 1.2765
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4232]
_cell_length_b [7.4232]
_cell_length_c [7.4232]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [YbNdAg2]
_chemical_formula_sum '[Yb4 Nd4 Ag8]'
_cell_volume [409.0463]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 4 0.0000 0.0000 0.0000 1.0
Nd Nd1 4 0.0000 0.0000 0.5000 1.0
Ag Ag2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.029998779296875,
0.040008544921875,
0,
-0.0999755859375,
-0.029998779296875,
-0.040008544921875,
0.280029296875,
-0.04998779296875,
-0.029998779296875,
0.0200042724609375,
-0.219970703125,
0.1700439453125,
0.1300048828125,
-0.09002685546875,
-0.1400146... | 372 |
mp-1080768 | LuSnPd | data_[Lu3Sn3Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.6182]
_cell_length_b [7.6182]
_cell_length_c [3.7925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [LuSnPd]
_chemical_formula_sum '[Lu3 Sn3 Pd3]'
_cell_volume [190.6160]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Lu Lu0 3 0.0000 0.5994 0.5000 1.0
Sn Sn1 3 0.0000 0.2648 0.0000 1.0
Pd Pd2 2 0.3333 0.6667 0.0000 1.0
Pd Pd3 1 0.0000 0.0000 0.5000 1.0
] | [
[
0.580078125,
-0.08001708984375,
-0.04998779296875,
-0.04998779296875,
-0.029998779296875,
-0.04998779296875,
0.9599609375,
-0.07000732421875,
0.09002685546875,
0.1199951171875,
-0.219970703125,
0.25,
0.199951171875,
-0.04998779296875,
-0.1700439453125,
... | 405 |
mp-1187373 | TbPr3 | data_[Tb2Pr6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Pr 1.1300 1.8500 1.0600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [7.3797]
_cell_length_b [7.3797]
_cell_length_c [6.0572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [TbPr3]
_chemical_formula_sum '[Tb2 Pr6]'
_cell_volume [285.6804]
_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
[
Tb Tb0 2 0.3333 0.6667 0.7500 1.0
Pr Pr1 6 0.1678 0.3355 0.2500 1.0
] | [
[
0.360107421875,
0.04998779296875,
0.0200042724609375,
-0.05999755859375,
-0.029998779296875,
0,
0.64013671875,
0.029998779296875,
0.029998779296875,
0.1199951171875,
-0.31005859375,
0.27001953125,
0.35009765625,
-0.1199951171875,
-0.2099609375,
-0.10... | 310 |
mp-85 | In | data_[In4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.7961]
_cell_length_b [4.7961]
_cell_length_c [4.7961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [In]
_chemical_formula_sum '[In4]'
_cell_volume [110.3195]
_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
[
In In0 4 0.0000 0.0000 0.0000 1.0
] | [
[
-0.05999755859375,
0,
0.07000732421875,
-0.31005859375,
-0.05999755859375,
0.1500244140625,
0.0999755859375,
0.09002685546875,
-0.0999755859375,
-0.04998779296875,
-0.219970703125,
0.1700439453125,
0.2099609375,
-0.04998779296875,
-0.219970703125,
-0... | 245 |
mp-1070356 | Rb2Te2Pd | data_[Rb4Te4Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Te 2.1000 1.4000 1.2933
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.1262]
_cell_length_b [8.1788]
_cell_length_c [10.8492]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Rb2Te2Pd]
_chemical_formula_sum '[Rb4 Te4 Pd2]'
_cell_volume [366.1356]
_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
[
Rb Rb0 4 0.0000 0.5000 0.1970 1.0
Te Te1 4 0.0000 0.2884 0.5000 1.0
Pd Pd2 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.040008544921875,
0.300048828125,
0.09002685546875,
-0.330078125,
0.040008544921875,
0,
-0.1800537109375,
0.1800537109375,
-0.22998046875,
-0.08001708984375,
-0.1800537109375,
0.25,
0.39990234375,
-0.25,
-0.300048828125,
-0.25,
0.04998779296875,... | 373 |
mp-1186140 | NaInPd2 | data_[Na4In4Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
In 1.7800 1.5500 0.9400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5785]
_cell_length_b [6.5785]
_cell_length_c [6.5785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaInPd2]
_chemical_formula_sum '[Na4 In4 Pd8]'
_cell_volume [284.7015]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.0000 0.0000 1.0
In In1 4 0.0000 0.0000 0.5000 1.0
Pd Pd2 8 0.2500 0.2500 0.2500 1.0
] | [
[
-0.1800537109375,
0.09002685546875,
0,
-0.320068359375,
-0.029998779296875,
-0.1400146484375,
0.029998779296875,
0.260009765625,
-0.0999755859375,
-0.01000213623046875,
-0.409912109375,
0.35009765625,
0.2900390625,
-0.1600341796875,
-0.280029296875,
... | 372 |
mp-1079260 | InSe | data_[In4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.0965]
_cell_length_b [4.0965]
_cell_length_c [18.3434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [InSe]
_chemical_formula_sum '[In4 Se4]'
_cell_volume [266.5827]
_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
[
In In0 2 0.3333 0.6667 0.5773 1.0
In In1 2 0.6667 0.3333 0.9229 1.0
Se Se2 2 0.0000 0.0000 0.1463 1.0
Se Se3 2 0.6667 0.3333 0.6463 1.0
] | [
[
-0.04998779296875,
-0.01000213623046875,
0.05999755859375,
-0.31005859375,
0.08001708984375,
0.040008544921875,
0.1500244140625,
0.07000732421875,
-0.360107421875,
-0.1800537109375,
-0.2099609375,
0.219970703125,
0.04998779296875,
0.040008544921875,
-0.2... | 376 |
mp-1079988 | La2Al2Ge | data_[La8Al8Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1340]
_cell_length_b [27.1648]
_cell_length_c [4.5959]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [La2Al2Ge]
_chemical_formula_sum '[La8 Al8 Ge4]'
_cell_volume [516.1069]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.0000 0.2036 0.2500 1.0
La La1 4 0.0000 0.4245 0.7500 1.0
Al Al2 4 0.0000 0.0236 0.7500 1.0
Al Al3 4 0.0000 0.1186 0.7500 1.0
Ge Ge4 4 0.0000 0.3259 0.2500 1.0
] | [
[
0.66015625,
-0.1500244140625,
-0.1099853515625,
-0.08001708984375,
-0.04998779296875,
-0.199951171875,
1.080078125,
-0.05999755859375,
0.1199951171875,
0.1300048828125,
-0.320068359375,
0.35009765625,
0.239990234375,
0.0200042724609375,
-0.1800537109375,... | 439 |
mp-1106279 | BiI3 | data_[Bi4I12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.1282]
_cell_length_b [13.2763]
_cell_length_c [8.0317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2560]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BiI3]
_chemical_formula_sum '[Bi4 I12]'
_cell_volume [887.4182]
_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
[
Bi Bi0 4 0.0261 0.1681 0.0852 1.0
I I1 4 0.1678 0.6546 0.1738 1.0
I I2 4 0.2199 0.5294 0.7156 1.0
I I3 4 0.2672 0.2104 0.9085 1.0
] | [
[
-0.219970703125,
0.320068359375,
0.09002685546875,
-0.04998779296875,
0.1300048828125,
0.029998779296875,
0.0200042724609375,
-0.0200042724609375,
-0.3798828125,
0.07000732421875,
-0.1300048828125,
0.1800537109375,
0.219970703125,
-0.1199951171875,
-0.07... | 378 |
mp-22717 | CaIn2Pd | data_[Ca4In8Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
In 1.7800 1.5500 0.9400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5112]
_cell_length_b [10.4843]
_cell_length_c [7.9242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaIn2Pd]
_chemical_formula_sum '[Ca4 In8 Pd4]'
_cell_volume [374.7877]
_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 0.0655 0.2500 1.0
In In1 8 0.0000 0.3554 0.0532 1.0
Pd Pd2 4 0.0000 0.2180 0.7500 1.0
] | [
[
0.239990234375,
0.08001708984375,
0.029998779296875,
-0.219970703125,
0.05999755859375,
-0.09002685546875,
0.580078125,
0.040008544921875,
-0.1199951171875,
0.01000213623046875,
-0.25,
0.300048828125,
0.2099609375,
-0.1400146484375,
-0.18994140625,
-... | 372 |
mp-1217942 | TaNbTe4 | data_[Ta3Nb3Te12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3546]
_cell_length_b [7.7914]
_cell_length_c [9.9194]
_cell_angle_alpha [110.3423]
_cell_angle_beta [100.7049]
_cell_angle_gamma [103.4800]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TaNbTe4]
_chemical_formula_sum '[Ta3 Nb3 Te12]'
_cell_volume [495.5903]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 1 0.3261 0.0139 0.2888 1.0
Ta Ta1 1 0.5000 0.9999 0.9997 1.0
Ta Ta2 1 0.9996 0.9999 0.9995 1.0
Nb Nb3 1 0.1740 0.9863 0.7121 1.0
Nb Nb4 1 0.6742 0.9864 0.7120 1.0
Nb Nb5 1 0.8258 0.0137 0.2874 1.0
Te Te6 1 0.0450 0.7964 0.3824 1.0
Te Te7 1 0.1501 0.2946 0.3066 1.0
Te Te8 1 0.1844 0.7212 0.0137 1.0
Te Te9 1 0.3160 0.2790 0.9877 1.0
Te Te10 1 0.3506 0.7049 0.6939 1.0
Te Te11 1 0.4553 0.2046 0.6167 1.0
Te Te12 1 0.5443 0.7961 0.3824 1.0
Te Te13 1 0.6485 0.2947 0.3068 1.0
Te Te14 1 0.6839 0.7207 0.0116 1.0
Te Te15 1 0.8160 0.2789 0.9881 1.0
Te Te16 1 0.8509 0.7048 0.6938 1.0
Te Te17 1 0.9553 0.2041 0.6169 1.0
] | [
[
1.099609375,
-0.409912109375,
-0.219970703125,
-0.09002685546875,
0.0200042724609375,
-0.07000732421875,
1.51953125,
-0.1099853515625,
0.31005859375,
0.08001708984375,
-0.199951171875,
0.409912109375,
0.2099609375,
0.040008544921875,
-0.22998046875,
... | 878 |
mp-3822 | SrCO3 | data_[Sr4C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1369]
_cell_length_b [5.1632]
_cell_length_c [8.5113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrCO3]
_chemical_formula_sum '[Sr4 C4 O12]'
_cell_volume [269.6882]
_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 0.2439 0.7500 0.0839 1.0
C C1 4 0.0828 0.7500 0.7418 1.0
O O2 8 0.0840 0.5320 0.8186 1.0
O O3 4 0.0914 0.7500 0.5894 1.0
] | [
[
0.18994140625,
0.040008544921875,
0.04998779296875,
-0.27001953125,
0.22998046875,
-0.1099853515625,
0.56005859375,
0.1199951171875,
-0.07000732421875,
-0.040008544921875,
-0.260009765625,
0.2900390625,
0.260009765625,
-0.1099853515625,
-0.239990234375,
... | 406 |
mp-30650 | Mg2Ga | data_[Mg12Ga6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [7.7775]
_cell_length_b [7.7775]
_cell_length_c [7.0075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [Mg2Ga]
_chemical_formula_sum '[Mg12 Ga6]'
_cell_volume [367.0920]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 6 0.0000 0.2780 0.0000 1.0
Mg Mg1 6 0.0216 0.6282 0.7500 1.0
Ga Ga2 4 0.3333 0.6667 0.0335 1.0
Ga Ga3 2 0.0000 0.0000 0.2500 1.0
] | [
[
-0.31005859375,
0.040008544921875,
0.1500244140625,
-0.43994140625,
-0.07000732421875,
0.08001708984375,
-0.1099853515625,
0.1400146484375,
-0.01000213623046875,
-0.04998779296875,
-0.22998046875,
0.2099609375,
0.18994140625,
-0.0999755859375,
-0.3200683... | 378 |
mp-1975 | TmN | data_[Tm4N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [4.8124]
_cell_length_b [4.8124]
_cell_length_c [4.8124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [TmN]
_chemical_formula_sum '[Tm4 N4]'
_cell_volume [111.4488]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 4 0.0000 0.0000 0.5000 1.0
N N1 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.219970703125,
-0.1800537109375,
0,
-0.2099609375,
0.09002685546875,
-0.07000732421875,
0.89990234375,
0.05999755859375,
0.1700439453125,
0.08001708984375,
-0.340087890625,
0.260009765625,
0.22998046875,
-0.01000213623046875,
-0.1199951171875,
-0.19... | 308 |
mp-1078693 | BaCdSbF | data_[Ba2Cd2Sb2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cd 1.6900 1.5500 1.0900
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.6627]
_cell_length_b [4.6627]
_cell_length_c [9.8728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [BaCdSbF]
_chemical_formula_sum '[Ba2 Cd2 Sb2 F2]'
_cell_volume [214.6424]
_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 0.5000 0.6422 1.0
Cd Cd1 2 0.0000 0.0000 0.0000 1.0
Sb Sb2 2 0.0000 0.5000 0.1871 1.0
F F3 2 0.0000 0.0000 0.5000 1.0
] | [
[
0.27001953125,
0.07000732421875,
0,
-0.27001953125,
0.1300048828125,
-0.029998779296875,
0.280029296875,
0.1400146484375,
-0.2099609375,
0.0200042724609375,
-0.1300048828125,
0.27001953125,
0.1800537109375,
-0.0999755859375,
-0.18994140625,
-0.150024... | 434 |
mp-1222938 | LaCePt2 | data_[La2Ce2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ce 1.1200 1.8500 1.0800
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.4949]
_cell_length_b [3.8972]
_cell_length_c [11.2330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [LaCePt2]
_chemical_formula_sum '[La2 Ce2 Pt4]'
_cell_volume [196.7770]
_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
[
La La0 2 0.5000 0.0000 0.1374 1.0
Ce Ce1 2 0.0000 0.0000 0.8669 1.0
Pt Pt2 2 0.0000 0.0000 0.5911 1.0
Pt Pt3 2 0.5000 0.0000 0.4046 1.0
] | [
[
0.64013671875,
-0.199951171875,
-0.09002685546875,
-0.04998779296875,
0.04998779296875,
-0.22998046875,
1.0703125,
-0.07000732421875,
0.07000732421875,
0.09002685546875,
-0.300048828125,
0.340087890625,
0.25,
0.01000213623046875,
-0.1300048828125,
-0... | 405 |
mp-19985 | TlIn(PSe3)2 | data_[Tl2In2P4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6056]
_cell_length_b [8.1203]
_cell_length_c [12.4075]
_cell_angle_alpha [102.3400]
_cell_angle_beta [93.4253]
_cell_angle_gamma [111.7338]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlIn(PSe3)2]
_chemical_formula_sum '[Tl2 In2 P4 Se12]'
_cell_volume [596.8268]
_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
[
Tl Tl0 2 0.1695 0.8247 0.5369 1.0
In In1 2 0.2919 0.5700 0.0915 1.0
P P2 2 0.0793 0.1701 0.7950 1.0
P P3 2 0.1985 0.4422 0.7460 1.0
Se Se4 2 0.0441 0.7691 0.0400 1.0
Se Se5 2 0.0947 0.4893 0.2730 1.0
Se Se6 2 0.1808 0.0360 0.3328 1.0
Se Se7 2 0.3283 0.4113 0.5908 1.0
Se Se8 2 0.3672 0.0964 0.8154 1.0
Se Se9 2 0.4607 0.6424 0.8900 1.0
] | [
[
-0.040008544921875,
0.219970703125,
0.0999755859375,
-0.1300048828125,
0,
0.1700439453125,
0.040008544921875,
0.1500244140625,
-0.35009765625,
-0.040008544921875,
-0.199951171875,
0.1800537109375,
0.31005859375,
-0.219970703125,
-0.25,
-0.04998779296... | 639 |
mp-1181033 | HoB2Ru | data_[Ho4B8Ru4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
B 2.0400 0.8500 0.4100
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.9011]
_cell_length_b [5.3058]
_cell_length_c [6.3456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HoB2Ru]
_chemical_formula_sum '[Ho4 B8 Ru4]'
_cell_volume [198.6844]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0107 0.2500 0.3368 1.0
B B1 8 0.1314 0.5837 0.0381 1.0
Ru Ru2 4 0.1810 0.2500 0.8186 1.0
] | [
[
0.25,
-0.040008544921875,
-0.1500244140625,
-0.239990234375,
-0.07000732421875,
0.01000213623046875,
0.740234375,
0.1500244140625,
0.2099609375,
0.08001708984375,
-0.39990234375,
0.320068359375,
0.25,
-0.040008544921875,
-0.27001953125,
-0.1099853515... | 371 |
mp-1176519 | LiVO2 | data_[Li2V2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [2.9634]
_cell_length_b [2.9634]
_cell_length_c [10.0829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [LiVO2]
_chemical_formula_sum '[Li2 V2 O4]'
_cell_volume [76.6817]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.3333 0.6667 0.7599 1.0
V V1 2 0.3333 0.6667 0.5004 1.0
O O2 2 0.0000 0.0000 0.3858 1.0
O O3 2 0.3333 0.6667 0.1129 1.0
] | [
[
0.1099853515625,
0,
0.0999755859375,
-0.300048828125,
0.1199951171875,
-0.219970703125,
0.409912109375,
0.2099609375,
-0.2099609375,
-0.1300048828125,
-0.409912109375,
0.340087890625,
0.27001953125,
-0.1300048828125,
-0.1700439453125,
-0.010002136230... | 406 |
mp-759764 | W(OF)2 | data_[W2O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [6.6087]
_cell_length_b [3.8885]
_cell_length_c [7.7207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [W(OF)2]
_chemical_formula_sum '[W2 O4 F4]'
_cell_volume [198.4068]
_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
[
W W0 2 0.0000 0.0381 0.5223 1.0
O O1 2 0.0000 0.0029 0.2839 1.0
O O2 2 0.0000 0.4918 0.0317 1.0
F F3 4 0.2844 0.0041 0.0425 1.0
] | [
[
1.0302734375,
-0.3701171875,
0.1400146484375,
-0.1300048828125,
0.419921875,
-0.07000732421875,
1.6904296875,
0.01000213623046875,
-0.300048828125,
0.0999755859375,
-0.280029296875,
0.39990234375,
0.09002685546875,
0.029998779296875,
0.029998779296875,
... | 406 |
mp-1207160 | Rb2SbCl6 | data_[Rb8Sb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.4843]
_cell_length_b [10.4843]
_cell_length_c [10.4843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2SbCl6]
_chemical_formula_sum '[Rb8 Sb4 Cl24]'
_cell_volume [1152.4505]
_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
[
Rb Rb0 8 0.2500 0.2500 0.2500 1.0
Sb Sb1 4 0.0000 0.0000 0.0000 1.0
Cl Cl2 24 0.0000 0.0000 0.2421 1.0
] | [
[
0.1700439453125,
0.3701171875,
0.08001708984375,
-0.3701171875,
0.08001708984375,
0.04998779296875,
-0.09002685546875,
0.27001953125,
-0.300048828125,
-0.1199951171875,
-0.2099609375,
0.280029296875,
0.52001953125,
-0.320068359375,
-0.389892578125,
-... | 380 |
mp-1220866 | NaSn2Pd3 | data_[Na1Sn2Pd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [5.8175]
_cell_length_b [5.8175]
_cell_length_c [4.3289]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [NaSn2Pd3]
_chemical_formula_sum '[Na1 Sn2 Pd3]'
_cell_volume [126.8758]
_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
[
Na Na0 1 0.0000 0.0000 0.1710 1.0
Sn Sn1 2 0.3333 0.6667 0.5005 1.0
Pd Pd2 3 0.0000 0.5000 0.9994 1.0
] | [
[
0.0200042724609375,
0.1300048828125,
0.029998779296875,
-0.27001953125,
0.05999755859375,
-0.05999755859375,
0.0200042724609375,
0.320068359375,
-0.1700439453125,
-0.05999755859375,
-0.330078125,
0.320068359375,
0.330078125,
-0.1800537109375,
-0.30004882... | 374 |
mp-862379 | Sc2TcAg | data_[Sc8Tc4Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Tc 1.9000 1.3500 0.7417
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6485]
_cell_length_b [6.6485]
_cell_length_c [6.6485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sc2TcAg]
_chemical_formula_sum '[Sc8 Tc4 Ag4]'
_cell_volume [293.8780]
_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
[
Sc Sc0 8 0.2500 0.2500 0.2500 1.0
Tc Tc1 4 0.0000 0.0000 0.0000 1.0
Ag Ag2 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.58984375,
-0.05999755859375,
0.029998779296875,
-0.1700439453125,
-0.07000732421875,
-0.029998779296875,
1.1796875,
-0.0200042724609375,
0.1400146484375,
0.1600341796875,
-0.3701171875,
0.2900390625,
0.43994140625,
-0.1400146484375,
-0.2099609375,
... | 372 |
mp-1184708 | GeBr2 | data_[Ge2Br4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.7548]
_cell_length_b [6.7548]
_cell_length_c [4.1300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [GeBr2]
_chemical_formula_sum '[Ge2 Br4]'
_cell_volume [188.4427]
_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
[
Ge Ge0 2 0.0000 0.0000 0.0000 1.0
Br Br1 4 0.2025 0.7975 0.5000 1.0
] | [
[
0.08001708984375,
0.0999755859375,
0.040008544921875,
-0.01000213623046875,
0.0999755859375,
-0.029998779296875,
0.0999755859375,
0.040008544921875,
-0.1500244140625,
0.029998779296875,
-0.09002685546875,
0.08001708984375,
0.2900390625,
-0.1600341796875,
... | 309 |
mp-31447 | TbAgPb | data_[Tb2Ag2Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ag 1.9300 1.6000 1.0867
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.8368]
_cell_length_b [4.8368]
_cell_length_c [7.5406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [TbAgPb]
_chemical_formula_sum '[Tb2 Ag2 Pb2]'
_cell_volume [152.7723]
_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
[
Tb Tb0 2 0.0000 0.0000 0.0034 1.0
Ag Ag1 2 0.3333 0.6667 0.8183 1.0
Pb Pb2 2 0.3333 0.6667 0.2235 1.0
] | [
[
0.43994140625,
0.01000213623046875,
0,
-0.01000213623046875,
-0.05999755859375,
-0.040008544921875,
0.7001953125,
-0.05999755859375,
0.0200042724609375,
0.1500244140625,
-0.1400146484375,
0.1800537109375,
0.18994140625,
-0.029998779296875,
-0.18005371093... | 372 |
mp-865438 | LuTlRh2 | data_[Lu4Tl4Rh8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Tl 1.6200 1.9000 1.3325
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.6355]
_cell_length_b [6.6355]
_cell_length_c [6.6355]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LuTlRh2]
_chemical_formula_sum '[Lu4 Tl4 Rh8]'
_cell_volume [292.1630]
_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
[
Lu Lu0 4 0.0000 0.0000 0.0000 1.0
Tl Tl1 4 0.0000 0.0000 0.5000 1.0
Rh Rh2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.759765625,
-0.2099609375,
-0.0200042724609375,
-0.1300048828125,
0.09002685546875,
-0.07000732421875,
1.3896484375,
-0.0999755859375,
0.09002685546875,
0.09002685546875,
-0.300048828125,
0.31005859375,
0.239990234375,
-0.05999755859375,
-0.150024414062... | 372 |
mp-1080508 | La(GePt)2 | data_[La2Ge4Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ge 2.0100 1.2500 0.7700
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [4.4272]
_cell_length_b [10.1156]
_cell_length_c [4.4381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [La(GePt)2]
_chemical_formula_sum '[La2 Ge4 Pt4]'
_cell_volume [198.7551]
_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
[
La La0 2 0.0000 0.2529 0.2526 1.0
Ge Ge1 2 0.0000 0.5006 0.7441 1.0
Ge Ge2 2 0.0000 0.8693 0.2620 1.0
Pt Pt3 2 0.0000 0.6233 0.2440 1.0
Pt Pt4 2 0.0000 0.9989 0.7633 1.0
] | [
[
-0.97998046875,
1.1904296875,
-1.5498046875,
0.07000732421875,
-0.04998779296875,
-0.409912109375,
-0.72998046875,
0.07000732421875,
0.81982421875,
-0.7099609375,
-1.080078125,
1.6298828125,
2.2109375,
-1.5400390625,
-1.5400390625,
0.04998779296875,
... | 440 |
mp-781081 | VOF3 | data_[V2O2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.5208]
_cell_length_b [5.4003]
_cell_length_c [5.5838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.0935]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [VOF3]
_chemical_formula_sum '[V2 O2 F6]'
_cell_volume [145.4705]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.2759 0.0515 0.2948 1.0
O O1 2 0.4921 0.2200 0.5607 1.0
F F2 2 0.0188 0.2790 0.0957 1.0
F F3 2 0.0602 0.8969 0.3991 1.0
F F4 2 0.4249 0.0526 0.0779 1.0
] | [
[
0.81005859375,
-0.2900390625,
0.05999755859375,
-0.91015625,
-0.7998046875,
-0.1800537109375,
1.080078125,
-0.31005859375,
1.099609375,
-0.669921875,
-0.260009765625,
0.81982421875,
-0.1400146484375,
0.239990234375,
-0.75,
0.43994140625,
0.180053... | 437 |
mp-1184973 | Li2TlSb | data_[Li8Tl4Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.0778]
_cell_length_b [7.0778]
_cell_length_c [7.0778]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li2TlSb]
_chemical_formula_sum '[Li8 Tl4 Sb4]'
_cell_volume [354.5597]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1.0
Tl Tl1 4 0.0000 0.0000 0.0000 1.0
Sb Sb2 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.07000732421875,
0.07000732421875,
0.08001708984375,
-0.340087890625,
0.04998779296875,
-0.1300048828125,
0.219970703125,
0.2099609375,
-0.2099609375,
-0.09002685546875,
-0.27001953125,
0.320068359375,
0.2099609375,
-0.1500244140625,
-0.22998046875,
... | 372 |
mp-1522279 | BaCaLaBiO6 | data_[Ba2Ca2La2Bi2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0849]
_cell_length_b [6.2219]
_cell_length_c [8.7440]
_cell_angle_alpha [90.4899]
_cell_angle_beta [90.5375]
_cell_angle_gamma [90.1469]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaCaLaBiO6]
_chemical_formula_sum '[Ba2 Ca2 La2 Bi2 O12]'
_cell_volume [331.0215]
_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 0.0075 0.0423 0.2506 1.0
Ca Ca1 2 0.4890 0.5470 0.2528 1.0
La La2 1 0.0000 0.5000 0.5000 1.0
La La3 1 0.5000 0.0000 0.0000 1.0
Bi Bi4 1 0.0000 0.5000 0.0000 1.0
Bi Bi5 1 0.5000 0.0000 0.5000 1.0
O O6 2 0.1263 0.5163 0.7665 1.0
O O7 2 0.1902 0.7821 0.0490 1.0
O O8 2 0.2165 0.8036 0.4589 1.0
O O9 2 0.2859 0.3160 0.0691 1.0
O O10 2 0.3220 0.2904 0.4383 1.0
O O11 2 0.4214 0.0682 0.7363 1.0
] | [
[
0.330078125,
0.040008544921875,
-0.029998779296875,
-0.300048828125,
0.1800537109375,
0.040008544921875,
0.52001953125,
0.1500244140625,
-0.2099609375,
0,
-0.27001953125,
0.3701171875,
0.330078125,
-0.1600341796875,
-0.27001953125,
-0.199951171875,
... | 731 |
mp-568264 | SiSe2 | data_[Si4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [6.5979]
_cell_length_b [10.9283]
_cell_length_c [5.9320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [SiSe2]
_chemical_formula_sum '[Si4 Se8]'
_cell_volume [427.7179]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 4 0.0000 0.0000 0.2500 1.0
Se Se1 8 0.1922 0.1118 0.5000 1.0
] | [
[
0.09002685546875,
-0.0200042724609375,
0.1700439453125,
-0.3798828125,
0.04998779296875,
-0.1400146484375,
0.47998046875,
0.04998779296875,
-0.01000213623046875,
-0.22998046875,
-0.1300048828125,
0.469970703125,
0.1700439453125,
0.07000732421875,
-0.25,
... | 309 |
mp-23548 | AgBiO3 | data_[Ag6Bi6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.7781]
_cell_length_b [5.7781]
_cell_length_c [16.0442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [AgBiO3]
_chemical_formula_sum '[Ag6 Bi6 O18]'
_cell_volume [463.8902]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 6 0.0000 0.0000 0.1316 1.0
Bi Bi1 6 0.0000 0.0000 0.3420 1.0
O O2 18 0.0154 0.3826 0.9245 1.0
] | [
[
0,
0.27001953125,
0.1199951171875,
-0.1400146484375,
0.05999755859375,
0.1099853515625,
0.07000732421875,
0.22998046875,
-0.1500244140625,
0.04998779296875,
-0.2900390625,
0.320068359375,
0.429931640625,
-0.239990234375,
-0.280029296875,
-0.239990234... | 377 |
mp-568006 | DyFe5 | data_[Dy1Fe5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.0065]
_cell_length_b [5.0065]
_cell_length_c [3.9531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [DyFe5]
_chemical_formula_sum '[Dy1 Fe5]'
_cell_volume [85.8085]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.0000 0.0000 0.0000 1.0
Fe Fe1 3 0.0000 0.5000 0.5000 1.0
Fe Fe2 2 0.3333 0.6667 0.0000 1.0
] | [
[
0.320068359375,
-0.05999755859375,
-0.09002685546875,
-0.1800537109375,
0.01000213623046875,
0,
0.830078125,
0.1099853515625,
0.1199951171875,
0.07000732421875,
-0.419921875,
0.280029296875,
0.2900390625,
-0.05999755859375,
-0.219970703125,
-0.180053... | 342 |
mp-1018783 | LiBeB | data_[Li2Be2B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Be 1.5700 1.0500 0.5900
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.7056]
_cell_length_b [3.0013]
_cell_length_c [5.6939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.6235]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiBeB]
_chemical_formula_sum '[Li2 Be2 B2]'
_cell_volume [62.6083]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2265 0.2500 0.3417 1.0
Be Be1 2 0.3526 0.2500 0.8879 1.0
B B2 2 0.1181 0.7500 0.0264 1.0
] | [
[
-0.01000213623046875,
-0.0200042724609375,
0.01000213623046875,
-0.489990234375,
-0.05999755859375,
0.01000213623046875,
0.219970703125,
0.1700439453125,
-0.09002685546875,
-0.0200042724609375,
-0.39990234375,
0.429931640625,
0.1600341796875,
-0.140014648437... | 369 |
mp-1226653 | CePt2Au3 | data_[Ce2Pt4Au6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Pt 2.2800 1.3500 0.8050
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.4818]
_cell_length_b [5.5406]
_cell_length_c [7.6946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CePt2Au3]
_chemical_formula_sum '[Ce2 Pt4 Au6]'
_cell_volume [233.7042]
_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
[
Ce Ce0 2 0.0000 0.0000 0.0059 1.0
Pt Pt1 4 0.0000 0.2492 0.3741 1.0
Au Au2 4 0.2489 0.0000 0.6234 1.0
Au Au3 2 0.0000 0.5000 0.7490 1.0
] | [
[
0.97998046875,
-0.1600341796875,
-0.1300048828125,
0.01000213623046875,
0.18994140625,
-0.1099853515625,
1.4296875,
-0.08001708984375,
0.040008544921875,
0.09002685546875,
-0.3701171875,
0.300048828125,
0.3798828125,
-0.09002685546875,
-0.219970703125,
... | 405 |
mp-1208858 | Sr2DyBiO6 | data_[Sr4Dy2Bi2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Dy 1.2200 1.7500 1.1310
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9382]
_cell_length_b [6.1008]
_cell_length_c [10.3641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2DyBiO6]
_chemical_formula_sum '[Sr4 Dy2 Bi2 O12]'
_cell_volume [307.5098]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2395 0.0468 0.7521 1.0
Dy Dy1 2 0.5000 0.0000 0.5000 1.0
Bi Bi2 2 0.0000 0.0000 0.0000 1.0
O O3 4 0.1474 0.2144 0.4483 1.0
O O4 4 0.2432 0.7001 0.4539 1.0
O O5 4 0.3358 0.0355 0.2432 1.0
] | [
[
0.31005859375,
0.0999755859375,
0.029998779296875,
-0.2900390625,
0.2900390625,
-0.05999755859375,
0.68017578125,
0.1199951171875,
-0.1700439453125,
-0.029998779296875,
-0.27001953125,
0.35009765625,
0.340087890625,
-0.1800537109375,
-0.31005859375,
... | 505 |
mp-756979 | Rb3ClO | data_[Rb12Cl4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7379]
_cell_length_b [10.9589]
_cell_length_c [7.7189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb3ClO]
_chemical_formula_sum '[Rb12 Cl4 O4]'
_cell_volume [654.5535]
_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
[
Rb Rb0 8 0.2006 0.5348 0.2005 1.0
Rb Rb1 4 0.0224 0.7500 0.5725 1.0
Cl Cl2 4 0.0338 0.2500 0.9974 1.0
O O3 4 0.0000 0.0000 0.5000 1.0
] | [
[
-0.199951171875,
0.239990234375,
0.1300048828125,
-0.25,
-0.09002685546875,
-0.029998779296875,
-0.409912109375,
0.1500244140625,
-0.1400146484375,
-0.0200042724609375,
-0.1400146484375,
0.1199951171875,
0.260009765625,
-0.1800537109375,
-0.2099609375,
... | 407 |
mp-1105394 | Sr2HoMoO6 | data_[Sr4Ho2Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ho 1.2300 1.7500 1.0410
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.8357]
_cell_length_b [5.8861]
_cell_length_c [10.1299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6527]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2HoMoO6]
_chemical_formula_sum '[Sr4 Ho2 Mo2 O12]'
_cell_volume [286.2310]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2434 0.0336 0.2481 1.0
Ho Ho1 2 0.5000 0.0000 0.0000 1.0
Mo Mo2 2 0.0000 0.0000 0.5000 1.0
O O3 4 0.1560 0.2216 0.9570 1.0
O O4 4 0.2337 0.6942 0.9644 1.0
O O5 4 0.3145 0.0193 0.7376 1.0
] | [
[
0.219970703125,
0.05999755859375,
0.040008544921875,
-0.239990234375,
0.22998046875,
-0.1099853515625,
0.6201171875,
0.1199951171875,
-0.08001708984375,
-0.01000213623046875,
-0.219970703125,
0.260009765625,
0.239990234375,
-0.1199951171875,
-0.219970703... | 505 |
mp-1185265 | Li3Sn | data_[Li12Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.5753]
_cell_length_b [6.5753]
_cell_length_c [6.5753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Li3Sn]
_chemical_formula_sum '[Li12 Sn4]'
_cell_volume [284.2764]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2500 0.2500 0.2500 1.0
Li Li1 4 0.0000 0.0000 0.5000 1.0
Sn Sn2 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.0200042724609375,
0.07000732421875,
0.1099853515625,
-0.340087890625,
-0.0200042724609375,
-0.07000732421875,
0.22998046875,
0.1400146484375,
-0.1700439453125,
-0.07000732421875,
-0.2900390625,
0.320068359375,
0.219970703125,
-0.1600341796875,
-0.26000... | 344 |
mp-541753 | Cs2WBr6 | data_[Cs8W4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
W 2.3600 1.3500 0.7667
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.1388]
_cell_length_b [11.1388]
_cell_length_c [11.1388]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2WBr6]
_chemical_formula_sum '[Cs8 W4 Br24]'
_cell_volume [1382.0236]
_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
[
Cs Cs0 8 0.2500 0.2500 0.2500 1.0
W W1 4 0.0000 0.0000 0.0000 1.0
Br Br2 24 0.0000 0.0000 0.2297 1.0
] | [
[
0.1700439453125,
0.340087890625,
0.1400146484375,
-0.429931640625,
0.08001708984375,
0.0999755859375,
-0.1300048828125,
0.260009765625,
-0.3798828125,
-0.1600341796875,
-0.1600341796875,
0.31005859375,
0.429931640625,
-0.31005859375,
-0.360107421875,
... | 380 |
mp-1112173 | KAuCl3 | data_[K1Au1Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [5.1385]
_cell_length_b [5.1385]
_cell_length_c [5.1385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [KAuCl3]
_chemical_formula_sum '[K1 Au1 Cl3]'
_cell_volume [135.6759]
_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
[
K K0 1 0.5000 0.5000 0.5000 1.0
Au Au1 1 0.0000 0.0000 0.0000 1.0
Cl Cl2 3 0.0000 0.0000 0.5000 1.0
] | [
[
0.199951171875,
0.280029296875,
0.09002685546875,
-0.35009765625,
0.1800537109375,
0,
0,
0.239990234375,
-0.360107421875,
-0.1400146484375,
-0.1800537109375,
0.320068359375,
0.449951171875,
-0.27001953125,
-0.3798828125,
-0.199951171875,
-0.05999... | 372 |
mp-759093 | LiMnF3 | data_[Li4Mn4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.8775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [5.3855]
_cell_length_b [5.0482]
_cell_length_c [9.0070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [LiMnF3]
_chemical_formula_sum '[Li4 Mn4 F12]'
_cell_volume [244.8697]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2500 0.0000 0.8122 1.0
Mn Mn1 4 0.2500 0.0000 0.4019 1.0
F F2 8 0.0853 0.2188 0.5873 1.0
F F3 4 0.0477 0.2500 0.2500 1.0
] | [
[
0.1700439453125,
0.029998779296875,
0.0999755859375,
-0.219970703125,
0.1199951171875,
-0.18994140625,
0.3798828125,
0.2099609375,
-0.239990234375,
-0.1099853515625,
-0.35009765625,
0.27001953125,
0.280029296875,
-0.1300048828125,
-0.1600341796875,
-... | 406 |
mp-22691 | InSe | data_[In6Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0949]
_cell_length_b [4.0949]
_cell_length_c [26.8897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [InSe]
_chemical_formula_sum '[In6 Se6]'
_cell_volume [390.4871]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 3 0.0000 0.0000 0.8913 1.0
In In1 3 0.0000 0.0000 0.9966 1.0
Se Se2 3 0.0000 0.0000 0.1774 1.0
Se Se3 3 0.0000 0.0000 0.3770 1.0
] | [
[
-0.040008544921875,
-0.01000213623046875,
0.05999755859375,
-0.320068359375,
0.07000732421875,
0.040008544921875,
0.1700439453125,
0.07000732421875,
-0.360107421875,
-0.1800537109375,
-0.2099609375,
0.219970703125,
0.05999755859375,
0.040008544921875,
-0... | 376 |
mp-1025113 | DyInPt4 | data_[Dy4In4Pt16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
In 1.7800 1.5500 0.9400
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [7.6468]
_cell_length_b [7.6468]
_cell_length_c [7.6468]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [DyInPt4]
_chemical_formula_sum '[Dy4 In4 Pt16]'
_cell_volume [447.1391]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 4 0.2500 0.2500 0.7500 1.0
In In1 4 0.0000 0.0000 0.0000 1.0
Pt Pt2 16 0.1253 0.1253 0.3747 1.0
] | [
[
0.320068359375,
0.01000213623046875,
-0.08001708984375,
-0.07000732421875,
0.07000732421875,
-0.1199951171875,
0.669921875,
0,
0.01000213623046875,
0.08001708984375,
-0.340087890625,
0.2900390625,
0.2099609375,
-0.05999755859375,
-0.18994140625,
-0.1... | 375 |
mp-31433 | LuNiSn4 | data_[Lu4Ni4Sn16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [4.4367]
_cell_length_b [28.2038]
_cell_length_c [4.4506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [LuNiSn4]
_chemical_formula_sum '[Lu4 Ni4 Sn16]'
_cell_volume [556.9137]
_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
[
Lu Lu0 4 0.0000 0.3057 0.0000 1.0
Ni Ni1 4 0.0000 0.0527 0.5000 1.0
Sn Sn2 4 0.0000 0.1107 0.0000 1.0
Sn Sn3 4 0.0000 0.2134 0.5000 1.0
Sn Sn4 4 0.0000 0.3891 0.5000 1.0
Sn Sn5 2 0.0000 0.0000 0.0000 1.0
Sn Sn6 2 0.0000 0.5000 0.5000 1.0
] | [
[
0.5,
0,
-0.0999755859375,
-0.04998779296875,
-0.04998779296875,
-0.01000213623046875,
0.759765625,
-0.040008544921875,
0.1099853515625,
0.1300048828125,
-0.1199951171875,
0.22998046875,
0.199951171875,
-0.05999755859375,
-0.2099609375,
-0.15002441406... | 506 |
mp-2283 | ZrCo | data_[Zr1Co1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.1944]
_cell_length_b [3.1944]
_cell_length_c [3.1944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [ZrCo]
_chemical_formula_sum '[Zr1 Co1]'
_cell_volume [32.5953]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0000 0.0000 0.0000 1.0
Co Co1 1 0.5000 0.5000 0.5000 1.0
] | [
[
0.93017578125,
-0.300048828125,
0.08001708984375,
-0.1400146484375,
0.040008544921875,
-0.0999755859375,
1.6396484375,
0.01000213623046875,
0.1400146484375,
0.219970703125,
-0.389892578125,
0.35009765625,
0.280029296875,
0.029998779296875,
-0.09997558593... | 307 |
mp-1209950 | NaYb(Pd3O4)2 | data_[Na1Yb1Pd6O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Yb 1.1000 1.7500 1.0840
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3]
_cell_length_a [5.7840]
_cell_length_b [5.7840]
_cell_length_c [5.7840]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [200]
_chemical_formula_structural [NaYb(Pd3O4)2]
_chemical_formula_sum '[Na1 Yb1 Pd6 O8]'
_cell_volume [193.5057]
_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
[
Na Na0 1 0.5000 0.5000 0.5000 1.0
Yb Yb1 1 0.0000 0.0000 0.0000 1.0
Pd Pd2 6 0.0000 0.5000 0.2513 1.0
O O3 8 0.2430 0.2430 0.2430 1.0
] | [
[
-0.040008544921875,
0.05999755859375,
-0.040008544921875,
-0.39990234375,
0.1300048828125,
-0.0999755859375,
0.1600341796875,
0.31005859375,
-0.1099853515625,
-0.1199951171875,
-0.469970703125,
0.409912109375,
0.419921875,
-0.18994140625,
-0.31005859375,... | 439 |
mp-28567 | LiBiF4 | data_[Li4Bi4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/a]
_cell_length_a [5.3656]
_cell_length_b [5.3656]
_cell_length_c [11.2938]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [88]
_chemical_formula_structural [LiBiF4]
_chemical_formula_sum '[Li4 Bi4 F16]'
_cell_volume [325.1446]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1.0
Bi Bi1 4 0.0000 0.0000 0.5000 1.0
F F2 16 0.1611 0.2773 0.9200 1.0
] | [
[
0.239990234375,
0.0200042724609375,
0.07000732421875,
-0.239990234375,
0.1400146484375,
-0.199951171875,
0.419921875,
0.219970703125,
-0.260009765625,
-0.1199951171875,
-0.35009765625,
0.280029296875,
0.300048828125,
-0.1600341796875,
-0.1800537109375,
... | 375 |
mp-28638 | Gd2CCl | data_[Gd6C3Cl3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.6991]
_cell_length_b [3.6991]
_cell_length_c [20.6469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Gd2CCl]
_chemical_formula_sum '[Gd6 C3 Cl3]'
_cell_volume [244.6725]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 6 0.0000 0.0000 0.2299 1.0
C C1 3 -0.0000 -0.0000 0.5000 1.0
Cl Cl2 3 0.0000 0.0000 0.0000 1.0
] | [
[
0.389892578125,
-0.04998779296875,
-0.09002685546875,
-0.05999755859375,
-0.01000213623046875,
-0.08001708984375,
0.759765625,
0.01000213623046875,
0.1300048828125,
0.1199951171875,
-0.22998046875,
0.1400146484375,
0.219970703125,
-0.0200042724609375,
-0... | 376 |
mp-1218915 | SnTe2Pb | data_[Sn1Te2Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.5847]
_cell_length_b [4.5847]
_cell_length_c [6.5060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [SnTe2Pb]
_chemical_formula_sum '[Sn1 Te2 Pb1]'
_cell_volume [136.7543]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 1 0.5000 0.5000 0.5000 1.0
Te Te1 1 0.0000 0.0000 0.5000 1.0
Te Te2 1 0.5000 0.5000 0.0000 1.0
Pb Pb3 1 0.0000 0.0000 0.0000 1.0
] | [
[
0.09002685546875,
0.09002685546875,
0.05999755859375,
-0.04998779296875,
0.09002685546875,
-0.01000213623046875,
0.2900390625,
0.01000213623046875,
-0.1600341796875,
0.01000213623046875,
-0.1500244140625,
0.1700439453125,
0.22998046875,
-0.1199951171875,
... | 405 |
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