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-1106052 | Dy2Al3Fe14 | data_[Dy6Al9Fe42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.4814]
_cell_length_b [8.4814]
_cell_length_c [12.5511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Dy2Al3Fe14]
_chemical_formula_sum '[Dy6 Al9 Fe42]'
_cell_volume [781.8962]
_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
[
Dy Dy0 6 0.0000 0.0000 0.3413 1.0
Al Al1 9 0.0000 0.5000 0.5000 1.0
Fe Fe2 18 0.0000 0.2942 0.0000 1.0
Fe Fe3 18 0.0039 0.5019 0.1599 1.0
Fe Fe4 6 0.0000 0.0000 0.0921 1.0
] | [
[
0.300048828125,
-0.0999755859375,
-0.0999755859375,
-0.1700439453125,
-0.01000213623046875,
-0.01000213623046875,
0.81005859375,
0.08001708984375,
0.1700439453125,
0.08001708984375,
-0.409912109375,
0.280029296875,
0.27001953125,
-0.05999755859375,
-0.23... | 447 |
mp-1225832 | Cu2SnS3 | data_[Cu4Sn2S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.8937]
_cell_length_b [11.5720]
_cell_length_c [5.4436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Cu2SnS3]
_chemical_formula_sum '[Cu4 Sn2 S6]'
_cell_volume [245.2763]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 4 0.0000 0.1697 0.9931 1.0
Sn Sn1 2 0.0000 0.5000 0.0193 1.0
S S2 4 0.0000 0.3232 0.2632 1.0
S S3 2 0.0000 0.0000 0.2180 1.0
] | [
[
0.1700439453125,
0.1500244140625,
0.07000732421875,
-0.0999755859375,
-0.029998779296875,
-0.1300048828125,
0.360107421875,
0.1300048828125,
0.0200042724609375,
0.1099853515625,
-0.27001953125,
0.280029296875,
0.320068359375,
-0.199951171875,
-0.27001953... | 406 |
mp-1224295 | HfTa5B4 | data_[Hf1Ta5B4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ta 1.5000 1.4500 0.8200
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P4/m]
_cell_length_a [6.2612]
_cell_length_b [6.2612]
_cell_length_c [3.3148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [83]
_chemical_formula_structural [HfTa5B4]
_chemical_formula_sum '[Hf1 Ta5 B4]'
_cell_volume [129.9481]
_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
[
Hf Hf0 1 0.5000 0.5000 0.0000 1.0
Ta Ta1 4 0.1729 0.6788 0.5000 1.0
Ta Ta2 1 0.0000 0.0000 0.0000 1.0
B B3 4 0.1051 0.3931 0.0000 1.0
] | [
[
0.8701171875,
-0.409912109375,
-0.239990234375,
-0.280029296875,
-0.08001708984375,
0.05999755859375,
1.669921875,
0.1500244140625,
0.52001953125,
0.260009765625,
-0.5400390625,
0.389892578125,
0.429931640625,
-0.01000213623046875,
-0.35009765625,
-0... | 405 |
mp-1518644 | KSrHfBiO6 | data_[K4Sr4Hf4Bi4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sr 0.9500 2.0000 1.3200
Hf 1.3000 1.5500 0.8500
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [8.3677]
_cell_length_b [8.3677]
_cell_length_c [8.3677]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [KSrHfBiO6]
_chemical_formula_sum '[K4 Sr4 Hf4 Bi4 O24]'
_cell_volume [585.8945]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2500 0.2500 0.7500 1.0
Sr Sr1 4 0.2500 0.2500 0.2500 1.0
Hf Hf2 4 0.0000 0.0000 0.5000 1.0
Bi Bi3 4 0.0000 0.0000 0.0000 1.0
O O4 24 0.0000 0.0000 0.2529 1.0
] | [
[
0.05999755859375,
0.199951171875,
-0.01000213623046875,
-0.39990234375,
0.09002685546875,
-0.09002685546875,
0.1700439453125,
0.1700439453125,
-0.1500244140625,
-0.1099853515625,
-0.320068359375,
0.389892578125,
0.5,
-0.260009765625,
-0.39990234375,
... | 501 |
mp-1095320 | LuBPt2 | data_[Lu3B3Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
B 2.0400 0.8500 0.4100
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [P6_222]
_cell_length_a [5.2926]
_cell_length_b [5.2926]
_cell_length_c [7.9314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [180]
_chemical_formula_structural [LuBPt2]
_chemical_formula_sum '[Lu3 B3 Pt6]'
_cell_volume [192.4042]
_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 0.5000 0.1667 1.0
B B1 3 0.0000 0.5000 0.6667 1.0
Pt Pt2 6 0.1517 0.3034 0.5000 1.0
] | [
[
0.64990234375,
-0.1800537109375,
-0.05999755859375,
-0.09002685546875,
0.01000213623046875,
-0.040008544921875,
1.2099609375,
-0.05999755859375,
0.1099853515625,
0.1199951171875,
-0.280029296875,
0.280029296875,
0.1800537109375,
-0.0200042724609375,
-0.1... | 373 |
mp-1217780 | Ta2Co3Ge | data_[Ta4Co6Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.8917]
_cell_length_b [4.8917]
_cell_length_c [7.6548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Ta2Co3Ge]
_chemical_formula_sum '[Ta4 Co6 Ge2]'
_cell_volume [158.6310]
_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
[
Ta Ta0 4 0.3333 0.6667 0.9400 1.0
Co Co1 6 0.1718 0.3437 0.2500 1.0
Ge Ge2 2 0.0000 0.0000 0.0000 1.0
] | [
[
1.2998046875,
-0.5,
-0.18994140625,
-0.1099853515625,
-0.0200042724609375,
-0.029998779296875,
2.119140625,
-0.05999755859375,
0.3798828125,
0.18994140625,
-0.4599609375,
0.47998046875,
0.320068359375,
0.04998779296875,
-0.22998046875,
-0.10998535156... | 374 |
mp-15796 | LiHoSe2 | data_[Li3Ho3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.0532]
_cell_length_b [4.0532]
_cell_length_c [19.4982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiHoSe2]
_chemical_formula_sum '[Li3 Ho3 Se6]'
_cell_volume [277.4075]
_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
[
Li Li0 3 -0.0000 -0.0000 0.5000 1.0
Ho Ho1 3 0.0000 0.0000 0.0000 1.0
Se Se2 6 0.0000 0.0000 0.2493 1.0
] | [
[
0.1700439453125,
0.04998779296875,
0.09002685546875,
-0.27001953125,
0.1300048828125,
-0.1700439453125,
0.280029296875,
0.239990234375,
-0.22998046875,
-0.1400146484375,
-0.330078125,
0.340087890625,
0.280029296875,
-0.1700439453125,
-0.22998046875,
... | 376 |
mp-1094267 | Zr3Sn | data_[Zr6Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.1484]
_cell_length_b [6.1281]
_cell_length_c [5.7250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Zr3Sn]
_chemical_formula_sum '[Zr6 Sn2]'
_cell_volume [180.6237]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.0000 0.2500 0.3516 1.0
Zr Zr1 2 0.0000 0.5000 0.8658 1.0
Sn Sn2 2 0.0000 0.0000 0.8333 1.0
] | [
[
0.830078125,
-0.1700439453125,
-0.1099853515625,
-0.1300048828125,
-0.08001708984375,
0,
1.4404296875,
0,
0.340087890625,
0.199951171875,
-0.3798828125,
0.330078125,
0.409912109375,
-0.09002685546875,
-0.260009765625,
-0.1700439453125,
0.05999755... | 341 |
mp-20813 | Ba2MnReO6 | data_[Ba8Mn4Re4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.8775
Re 1.9000 1.3500 0.7125
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.2886]
_cell_length_b [8.2886]
_cell_length_c [8.2886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ba2MnReO6]
_chemical_formula_sum '[Ba8 Mn4 Re4 O24]'
_cell_volume [569.4280]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.2500 0.2500 0.2500 1.0
Mn Mn1 4 0.0000 0.0000 0.0000 1.0
Re Re2 4 0.0000 0.0000 0.5000 1.0
O O3 24 0.0000 0.0000 0.2649 1.0
] | [
[
0.320068359375,
0.0200042724609375,
-0.05999755859375,
-0.2900390625,
0.1600341796875,
-0.04998779296875,
0.52978515625,
0.1300048828125,
-0.09002685546875,
-0.01000213623046875,
-0.260009765625,
0.340087890625,
0.2900390625,
-0.1400146484375,
-0.2700195... | 439 |
mp-541823 | TlCr5S8 | data_[Tl2Cr10S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Cr 1.6600 1.4000 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0177]
_cell_length_b [3.4918]
_cell_length_c [8.7049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0719]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlCr5S8]
_chemical_formula_sum '[Tl2 Cr10 S16]'
_cell_volume [528.8195]
_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 0.0000 0.0000 0.0000 1.0
Cr Cr1 4 0.1586 0.0000 0.4746 1.0
Cr Cr2 4 0.2035 0.0000 0.8352 1.0
Cr Cr3 2 0.0000 0.5000 0.5000 1.0
S S4 4 0.0763 0.0000 0.6500 1.0
S S5 4 0.0857 0.5000 0.3293 1.0
S S6 4 0.1719 0.5000 0.9888 1.0
S S7 4 0.2376 0.5000 0.6560 1.0
] | [
[
-0.07000732421875,
0.18994140625,
0.08001708984375,
-0.1500244140625,
-0.07000732421875,
0.1700439453125,
0.05999755859375,
0.0999755859375,
-0.300048828125,
-0.040008544921875,
-0.199951171875,
0.1500244140625,
0.25,
-0.199951171875,
-0.22998046875,
... | 543 |
mp-30771 | Lu6Ni2Sn | data_[Lu24Ni8Sn4]
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 [Immm]
_cell_length_a [9.1272]
_cell_length_b [9.4114]
_cell_length_c [9.9463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Lu6Ni2Sn]
_chemical_formula_sum '[Lu24 Ni8 Sn4]'
_cell_volume [854.3899]
_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 8 0.0000 0.2934 0.7343 1.0
Lu Lu1 8 0.1917 0.0000 0.3258 1.0
Lu Lu2 8 0.2084 0.8171 0.0000 1.0
Ni Ni3 4 0.0000 0.0000 0.1245 1.0
Ni Ni4 4 0.0000 0.1510 0.5000 1.0
Sn Sn5 2 0.0000 0.5000 0.0000 1.0
Sn Sn6 2 0.0000 0.5000 0.5000 1.0
] | [
[
0.489990234375,
-0.08001708984375,
-0.029998779296875,
-0.09002685546875,
-0.1099853515625,
0.01000213623046875,
0.9599609375,
-0.05999755859375,
0.1600341796875,
0.1400146484375,
-0.2900390625,
0.260009765625,
0.2900390625,
-0.09002685546875,
-0.1700439... | 506 |
mp-20746 | YbIn2Au | data_[Yb4In8Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
In 1.7800 1.5500 0.9400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.5889]
_cell_length_b [10.8222]
_cell_length_c [7.7222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [YbIn2Au]
_chemical_formula_sum '[Yb4 In8 Au4]'
_cell_volume [383.5010]
_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 0.0759 0.2500 1.0
In In1 8 0.0000 0.3659 0.0500 1.0
Au Au2 4 0.0000 0.2111 0.7500 1.0
] | [
[
0.09002685546875,
0.0999755859375,
-0.01000213623046875,
-0.1199951171875,
-0.04998779296875,
0,
0.409912109375,
-0.04998779296875,
-0.08001708984375,
0.04998779296875,
-0.199951171875,
0.199951171875,
0.1600341796875,
-0.09002685546875,
-0.18994140625,
... | 372 |
mp-1018150 | NbTe2 | data_[Nb1Te2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6930]
_cell_length_b [3.6930]
_cell_length_c [7.1933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NbTe2]
_chemical_formula_sum '[Nb1 Te2]'
_cell_volume [84.9624]
_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
[
Nb Nb0 1 0.0000 0.0000 0.0000 1.0
Te Te1 2 0.3333 0.6667 0.2559 1.0
] | [
[
0.83984375,
-0.239990234375,
-0.1099853515625,
-0.219970703125,
-0.05999755859375,
0.01000213623046875,
1.1201171875,
0.08001708984375,
0.280029296875,
0.05999755859375,
-0.1199951171875,
0.2099609375,
0.1300048828125,
0.040008544921875,
-0.239990234375,... | 309 |
mp-1182123 | BaSb2 | data_[Ba2Sb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.4423]
_cell_length_b [4.8548]
_cell_length_c [4.9366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0629]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaSb2]
_chemical_formula_sum '[Ba2 Sb4]'
_cell_volume [225.4095]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.0000 1.0
Sb Sb1 4 0.1586 0.5000 0.5489 1.0
] | [
[
0.260009765625,
0.07000732421875,
-0.04998779296875,
-0.280029296875,
0.0999755859375,
0,
0.199951171875,
0.1300048828125,
-0.2099609375,
0.029998779296875,
-0.1300048828125,
0.300048828125,
0.1500244140625,
-0.1099853515625,
-0.22998046875,
-0.15002... | 308 |
mp-29069 | Na(CuS)4 | data_[Na1Cu4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.8201]
_cell_length_b [3.8201]
_cell_length_c [12.1564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Na(CuS)4]
_chemical_formula_sum '[Na1 Cu4 S4]'
_cell_volume [153.6354]
_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
Cu Cu1 2 0.3333 0.6667 0.6885 1.0
Cu Cu2 2 0.3333 0.6667 0.1484 1.0
S S3 2 0.0000 0.0000 0.0868 1.0
S S4 2 0.3333 0.6667 0.3409 1.0
] | [
[
-0.040008544921875,
0.1300048828125,
0.01000213623046875,
-0.300048828125,
0.1099853515625,
-0.1099853515625,
0.0200042724609375,
0.27001953125,
-0.1600341796875,
-0.08001708984375,
-0.35009765625,
0.330078125,
0.340087890625,
-0.1700439453125,
-0.300048... | 442 |
mp-755110 | Cs2MnO4 | data_[Cs8Mn4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.8775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [6.3752]
_cell_length_b [11.6329]
_cell_length_c [8.6704]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2MnO4]
_chemical_formula_sum '[Cs8 Mn4 O16]'
_cell_volume [643.0160]
_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 0.1511 0.0871 1.0
Cs Cs1 4 0.0000 0.4731 0.8844 1.0
Mn Mn2 4 0.0000 0.1718 0.5989 1.0
O O3 8 0.2129 0.1283 0.6942 1.0
O O4 4 0.0000 0.1099 0.4260 1.0
O O5 4 0.0000 0.3161 0.5887 1.0
] | [
[
0.199951171875,
0.27001953125,
0.1199951171875,
-0.360107421875,
0.1099853515625,
0.05999755859375,
0.08001708984375,
0.1700439453125,
-0.27001953125,
-0.1500244140625,
-0.1600341796875,
0.31005859375,
0.409912109375,
-0.280029296875,
-0.330078125,
-... | 474 |
mp-18854 | Sr2CrO4 | data_[Sr4Cr2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.8341]
_cell_length_b [3.8341]
_cell_length_c [12.8515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Sr2CrO4]
_chemical_formula_sum '[Sr4 Cr2 O8]'
_cell_volume [188.9242]
_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
[
Sr Sr0 4 0.0000 0.0000 0.3524 1.0
Cr Cr1 2 0.0000 0.0000 0.0000 1.0
O O2 4 0.0000 0.0000 0.1582 1.0
O O3 4 0.0000 0.5000 0.0000 1.0
] | [
[
0.1700439453125,
0.09002685546875,
0,
-0.280029296875,
0.219970703125,
-0.1099853515625,
0.64013671875,
0.0999755859375,
-0.07000732421875,
-0.01000213623046875,
-0.31005859375,
0.330078125,
0.300048828125,
-0.1400146484375,
-0.300048828125,
-0.10998... | 407 |
mp-28473 | CClF3 | data_[C4Cl4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [7.4935]
_cell_length_b [9.8625]
_cell_length_c [4.8941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CClF3]
_chemical_formula_sum '[C4 Cl4 F12]'
_cell_volume [361.6966]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 4 0.0000 0.3104 0.4984 1.0
Cl Cl1 4 0.0000 0.1383 0.4073 1.0
F F2 8 0.1462 0.3734 0.3979 1.0
F F3 4 0.0000 0.3246 0.7730 1.0
] | [
[
0.75,
-0.300048828125,
0.1500244140625,
-0.52001953125,
0.0200042724609375,
-0.239990234375,
1.5,
0.029998779296875,
0.2099609375,
-0.2900390625,
-0.409912109375,
0.56005859375,
0.1199951171875,
0.300048828125,
-0.1700439453125,
0.64013671875,
0.... | 406 |
mp-1225828 | Eu2(AlAg)5 | data_[Eu2Al5Ag5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Al 1.6100 1.2500 0.6750
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.5176]
_cell_length_b [5.5327]
_cell_length_c [9.8433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Eu2(AlAg)5]
_chemical_formula_sum '[Eu2 Al5 Ag5]'
_cell_volume [246.0274]
_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 0.5000 1.0
Eu Eu1 1 0.0000 0.5000 0.0000 1.0
Al Al2 4 0.5000 0.2504 0.2508 1.0
Al Al3 1 0.5000 0.0000 0.0000 1.0
Ag Ag4 2 0.0000 0.0000 0.1670 1.0
Ag Ag5 2 0.0000 0.5000 0.3247 1.0
Ag Ag6 1 0.5000 0.5000 0.5000 1.0
] | [
[
0.2099609375,
0.1400146484375,
0.0200042724609375,
-0.09002685546875,
-0.029998779296875,
0.029998779296875,
0.419921875,
-0.040008544921875,
-0.1800537109375,
0.08001708984375,
-0.1400146484375,
0.1300048828125,
0.1800537109375,
-0.1400146484375,
-0.239... | 506 |
mp-568974 | Ca(CuSn)2 | data_[Ca2Cu4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9986]
_cell_length_b [4.2505]
_cell_length_c [4.8770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(CuSn)2]
_chemical_formula_sum '[Ca2 Cu4 Sn4]'
_cell_volume [217.0872]
_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
[
Ca Ca0 2 0.0000 0.0000 0.0000 1.0
Cu Cu1 4 0.2367 0.5000 0.1333 1.0
Sn Sn2 4 0.1430 0.5000 0.5682 1.0
] | [
[
0.2900390625,
0.09002685546875,
0,
-0.219970703125,
0.07000732421875,
-0.0999755859375,
0.56982421875,
0.040008544921875,
-0.1500244140625,
-0.01000213623046875,
-0.219970703125,
0.300048828125,
0.2099609375,
-0.1400146484375,
-0.219970703125,
-0.059... | 375 |
mp-1245848 | Sb4S3N2 | data_[Sb8S6N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.7545]
_cell_length_b [3.7032]
_cell_length_c [9.2008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.4968]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sb4S3N2]
_chemical_formula_sum '[Sb8 S6 N4]'
_cell_volume [428.6563]
_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
[
Sb Sb0 4 0.1390 0.0000 0.8652 1.0
Sb Sb1 4 0.1601 0.5000 0.2327 1.0
S S2 4 0.1952 0.5000 0.6403 1.0
S S3 2 0.0000 0.0000 0.0000 1.0
N N4 4 0.1897 0.5000 0.0267 1.0
] | [
[
-0.360107421875,
0.1500244140625,
-0.0200042724609375,
-0.1199951171875,
0.1099853515625,
0.04998779296875,
-0.0200042724609375,
0.08001708984375,
-0.389892578125,
0.029998779296875,
-0.22998046875,
0.1500244140625,
0.22998046875,
-0.1199951171875,
-0.02... | 441 |
mp-21144 | TbCoGe | data_[Tb4Co4Ge4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Co 1.8800 1.3500 0.7683
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.9527]
_cell_length_b [4.2613]
_cell_length_c [7.1664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TbCoGe]
_chemical_formula_sum '[Tb4 Co4 Ge4]'
_cell_volume [212.3224]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0130 0.7500 0.8040 1.0
Co Co1 4 0.1539 0.2500 0.5687 1.0
Ge Ge2 4 0.2001 0.7500 0.3992 1.0
] | [
[
0.5400390625,
-0.09002685546875,
-0.09002685546875,
-0.1099853515625,
0.04998779296875,
-0.029998779296875,
1.0595703125,
0.0200042724609375,
0.09002685546875,
0.1500244140625,
-0.3798828125,
0.340087890625,
0.340087890625,
-0.08001708984375,
-0.26000976... | 370 |
mp-1104125 | Y2CdSe4 | data_[Y16Cd8Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cd 1.6900 1.5500 1.0900
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.8326]
_cell_length_b [11.8326]
_cell_length_c [11.8326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Y2CdSe4]
_chemical_formula_sum '[Y16 Cd8 Se32]'
_cell_volume [1656.7041]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 16 0.1250 0.1250 0.1250 1.0
Cd Cd1 8 0.0000 0.0000 0.5000 1.0
Se Se2 32 0.1181 0.1181 0.8819 1.0
] | [
[
0.60009765625,
-0.1700439453125,
-0.05999755859375,
-0.1099853515625,
0.239990234375,
-0.1600341796875,
0.919921875,
0.04998779296875,
0.01000213623046875,
0.07000732421875,
-0.1700439453125,
0.31005859375,
0.219970703125,
0,
-0.1500244140625,
-0.170... | 383 |
mvc-14156 | MgCuF5 | data_[Mg4Cu4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [8.5177]
_cell_length_b [6.1366]
_cell_length_c [7.4613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.9944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [MgCuF5]
_chemical_formula_sum '[Mg4 Cu4 F20]'
_cell_volume [350.5501]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.4604 0.2500 1.0
Cu Cu1 4 0.0000 0.0000 0.0000 1.0
F F2 8 0.0155 0.3055 0.9610 1.0
F F3 8 0.2461 0.0215 0.6236 1.0
F F4 4 0.0000 0.1119 0.2500 1.0
] | [
[
0.08001708984375,
0.07000732421875,
0.1300048828125,
-0.3798828125,
0.320068359375,
0.029998779296875,
0.5498046875,
0.22998046875,
-0.35009765625,
0.01000213623046875,
-0.509765625,
0.5400390625,
0.27001953125,
-0.1400146484375,
-0.320068359375,
0.0... | 440 |
mp-1105684 | Tb2Te3 | data_[Tb32Te48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.7404]
_cell_length_b [12.3768]
_cell_length_c [26.5552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [Tb2Te3]
_chemical_formula_sum '[Tb32 Te48]'
_cell_volume [2872.6986]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 16 0.0000 0.0000 0.0826 1.0
Tb Tb1 16 0.0000 0.0000 0.2501 1.0
Te Te2 32 0.0015 0.2500 0.4173 1.0
Te Te3 16 0.0008 0.2500 0.7500 1.0
] | [
[
0.56982421875,
0,
-0.0200042724609375,
0.01000213623046875,
0.1199951171875,
-0.07000732421875,
0.77001953125,
-0.040008544921875,
-0.04998779296875,
0.1300048828125,
-0.1800537109375,
0.22998046875,
0.300048828125,
-0.08001708984375,
-0.18994140625,
... | 387 |
mp-553374 | Cs4Sb2O5 | data_[Cs8Sb4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.8738]
_cell_length_b [7.0589]
_cell_length_c [8.3032]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.7320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cs4Sb2O5]
_chemical_formula_sum '[Cs8 Sb4 O10]'
_cell_volume [631.5341]
_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 0.0005 0.0000 0.4997 1.0
Cs Cs1 2 0.1658 0.5000 0.1534 1.0
Cs Cs2 2 0.3368 0.0000 0.8467 1.0
Cs Cs3 2 0.4949 0.5000 0.9953 1.0
Sb Sb4 2 0.1481 0.5000 0.6700 1.0
Sb Sb5 2 0.3532 0.0000 0.3282 1.0
O O6 4 0.1221 0.2866 0.8088 1.0
O O7 4 0.4113 0.2143 0.2129 1.0
O O8 2 0.4769 0.0000 0.5348 1.0
] | [
[
0.040008544921875,
0.27001953125,
0.1500244140625,
-0.280029296875,
0.040008544921875,
0.04998779296875,
-0.18994140625,
0.1500244140625,
-0.239990234375,
-0.1300048828125,
-0.1099853515625,
0.22998046875,
0.300048828125,
-0.22998046875,
-0.280029296875,... | 573 |
mp-1225607 | Er2MnGe4 | data_[Er4Mn2Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mn 1.5500 1.4000 0.8775
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.2097]
_cell_length_b [4.2308]
_cell_length_c [15.3587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Er2MnGe4]
_chemical_formula_sum '[Er4 Mn2 Ge8]'
_cell_volume [273.5455]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0000 0.0000 0.8979 1.0
Er Er1 2 0.5000 0.0000 0.1015 1.0
Mn Mn2 2 0.0000 0.0000 0.6978 1.0
Ge Ge3 2 0.0000 0.0000 0.2599 1.0
Ge Ge4 2 0.0000 0.0000 0.5466 1.0
Ge Ge5 2 0.5000 0.0000 0.4360 1.0
Ge Ge6 2 0.5000 0.0000 0.7553 1.0
] | [
[
0.340087890625,
0.029998779296875,
-0.1400146484375,
-0.1600341796875,
-0.040008544921875,
-0.05999755859375,
0.75,
0.04998779296875,
0.1199951171875,
0.0999755859375,
-0.199951171875,
0.31005859375,
0.22998046875,
-0.08001708984375,
-0.25,
-0.119995... | 505 |
mp-2717 | Zr2Ni7 | data_[Zr4Ni14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.6912]
_cell_length_b [8.2317]
_cell_length_c [6.2895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0542]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Ni7]
_chemical_formula_sum '[Zr4 Ni14]'
_cell_volume [233.4090]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.1071 0.5000 0.7717 1.0
Ni Ni1 8 0.1265 0.1659 0.8436 1.0
Ni Ni2 4 0.2500 0.2500 0.5000 1.0
Ni Ni3 2 0.0000 0.0000 0.5000 1.0
] | [
[
0.990234375,
-0.320068359375,
0.0200042724609375,
-0.1199951171875,
0.04998779296875,
-0.1199951171875,
1.7001953125,
-0.04998779296875,
0.1700439453125,
0.18994140625,
-0.3798828125,
0.360107421875,
0.239990234375,
0.0200042724609375,
-0.1400146484375,
... | 378 |
mp-646926 | GdRu2 | data_[Gd8Ru16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [7.5929]
_cell_length_b [7.5929]
_cell_length_c [7.5929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [GdRu2]
_chemical_formula_sum '[Gd8 Ru16]'
_cell_volume [437.7531]
_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
[
Gd Gd0 8 0.0000 0.0000 0.5000 1.0
Ru Ru1 16 0.1250 0.1250 0.1250 1.0
] | [
[
0.6298828125,
-0.0999755859375,
-0.1099853515625,
-0.1700439453125,
0.1199951171875,
-0.0200042724609375,
1.26953125,
0.0999755859375,
0.07000732421875,
0.1199951171875,
-0.409912109375,
0.280029296875,
0.35009765625,
-0.07000732421875,
-0.199951171875,
... | 312 |
mp-504751 | AsHPbO4 | data_[As2H2Pb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.9729]
_cell_length_b [6.7901]
_cell_length_c [5.9360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.1018]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [AsHPbO4]
_chemical_formula_sum '[As2 H2 Pb2 O8]'
_cell_volume [199.6447]
_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
[
As As0 2 0.5000 0.2081 0.2500 1.0
H H1 2 0.5000 0.5000 0.0000 1.0
Pb Pb2 2 0.0000 0.2031 0.7500 1.0
O O3 4 0.2482 0.0703 0.1096 1.0
O O4 4 0.3603 0.3582 0.4459 1.0
] | [
[
-0.449951171875,
-0.01000213623046875,
0.27001953125,
-0.7099609375,
0.1800537109375,
-0.0200042724609375,
0.25,
0.22998046875,
0.029998779296875,
-0.330078125,
-0.340087890625,
0.669921875,
0.219970703125,
0.1700439453125,
-0.320068359375,
0.4699707... | 467 |
mp-1223998 | In(BiSe2)3 | data_[In3Bi9Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.1566]
_cell_length_b [4.1566]
_cell_length_c [58.5868]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [In(BiSe2)3]
_chemical_formula_sum '[In3 Bi9 Se18]'
_cell_volume [876.5972]
_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
[
In In0 3 0.0000 0.0000 0.2000 1.0
Bi Bi1 3 0.0000 0.0000 0.2996 1.0
Bi Bi2 3 0.0000 0.0000 0.7000 1.0
Bi Bi3 3 0.0000 0.0000 0.8017 1.0
Se Se4 3 0.0000 0.0000 0.1080 1.0
Se Se5 3 0.0000 0.0000 0.3939 1.0
Se Se6 3 0.0000 0.0000 0.5023 1.0
Se Se7 3 0.0000 0.0000 0.6058 1.0
Se Se8 3 0.0000 0.0000 0.8888 1.0
Se Se9 3 0.0000 0.0000 1.0000 1.0
] | [
[
-0.05999755859375,
0.0200042724609375,
0.0999755859375,
-0.5,
0.1800537109375,
0.0200042724609375,
0.1700439453125,
0.22998046875,
-0.219970703125,
-0.22998046875,
-0.360107421875,
0.5400390625,
0.2900390625,
-0.040008544921875,
-0.419921875,
0.16003... | 610 |
mp-1103389 | Sr3Ta2ZnO9 | data_[Sr3Ta2Zn1O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.7253]
_cell_length_b [5.7253]
_cell_length_c [7.0741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr3Ta2ZnO9]
_chemical_formula_sum '[Sr3 Ta2 Zn1 O9]'
_cell_volume [200.8179]
_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 2 0.3333 0.6667 0.6622 1.0
Sr Sr1 1 0.0000 0.0000 0.0000 1.0
Ta Ta2 2 0.3333 0.6667 0.1765 1.0
Zn Zn3 1 0.0000 0.0000 0.5000 1.0
O O4 6 0.1696 0.8304 0.3232 1.0
O O5 3 0.0000 0.5000 0.0000 1.0
] | [
[
0.1600341796875,
0.05999755859375,
0.040008544921875,
-0.260009765625,
0.219970703125,
-0.1500244140625,
0.5400390625,
0.0999755859375,
-0.05999755859375,
-0.04998779296875,
-0.18994140625,
0.260009765625,
0.22998046875,
-0.09002685546875,
-0.2099609375,... | 504 |
mp-1111040 | Rb2HgBiI6 | data_[Rb8Hg4Bi4I24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Hg 2.0000 1.5000 1.2450
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [12.4547]
_cell_length_b [12.4547]
_cell_length_c [12.4547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Rb2HgBiI6]
_chemical_formula_sum '[Rb8 Hg4 Bi4 I24]'
_cell_volume [1931.9545]
_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
Hg Hg1 4 0.0000 0.0000 0.5000 1.0
Bi Bi2 4 0.0000 0.0000 0.0000 1.0
I I3 24 0.0000 0.0000 0.2485 1.0
] | [
[
0.07000732421875,
0.360107421875,
0.1300048828125,
-0.3798828125,
0.05999755859375,
0.0999755859375,
-0.31005859375,
0.2900390625,
-0.330078125,
-0.1199951171875,
-0.18994140625,
0.25,
0.469970703125,
-0.280029296875,
-0.35009765625,
-0.300048828125,... | 443 |
mp-1221085 | NaCe(MoO4)2 | data_[Na2Ce2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.3886]
_cell_length_b [5.3886]
_cell_length_c [11.6227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [NaCe(MoO4)2]
_chemical_formula_sum '[Na2 Ce2 Mo4 O16]'
_cell_volume [337.4852]
_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 2 0.0000 0.5000 0.2500 1.0
Ce Ce1 2 0.0000 0.0000 0.5000 1.0
Mo Mo2 2 0.0000 0.0000 0.0000 1.0
Mo Mo3 2 0.0000 0.5000 0.7500 1.0
O O4 8 0.1387 0.2601 0.6614 1.0
O O5 8 0.1512 0.7599 0.0827 1.0
] | [
[
0.040008544921875,
0.040008544921875,
0.0200042724609375,
-0.2900390625,
0.08001708984375,
-0.1099853515625,
0.219970703125,
0.25,
-0.0999755859375,
-0.09002685546875,
-0.39990234375,
0.330078125,
0.330078125,
-0.1500244140625,
-0.27001953125,
-0.080... | 506 |
mp-1227112 | CaPb3Se4 | data_[Ca2Pb6Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [8.7483]
_cell_length_b [12.3568]
_cell_length_c [4.3610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CaPb3Se4]
_chemical_formula_sum '[Ca2 Pb6 Se8]'
_cell_volume [471.4299]
_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
[
Ca Ca0 2 0.0000 0.5000 0.0000 1.0
Pb Pb1 4 0.2500 0.2500 0.5000 1.0
Pb Pb2 2 0.0000 0.0000 0.0000 1.0
Se Se3 4 0.0000 0.2549 0.0000 1.0
Se Se4 4 0.2407 0.5000 0.5000 1.0
] | [
[
0.2900390625,
0.07000732421875,
0.01000213623046875,
-0.1600341796875,
0.1300048828125,
-0.1099853515625,
0.5400390625,
0.05999755859375,
-0.09002685546875,
-0.04998779296875,
-0.199951171875,
0.260009765625,
0.239990234375,
-0.1199951171875,
-0.22998046... | 439 |
mp-975646 | PrZnSbO | data_[Pr2Zn2Sb2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Zn 1.6500 1.3500 0.8800
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.2095]
_cell_length_b [4.2095]
_cell_length_c [9.6690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [PrZnSbO]
_chemical_formula_sum '[Pr2 Zn2 Sb2 O2]'
_cell_volume [171.3340]
_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
[
Pr Pr0 2 0.0000 0.5000 0.8823 1.0
Zn Zn1 2 0.0000 0.0000 0.5000 1.0
Sb Sb2 2 0.0000 0.5000 0.3187 1.0
O O3 2 0.0000 0.0000 0.0000 1.0
] | [
[
0.52978515625,
-0.09002685546875,
-0.05999755859375,
-0.09002685546875,
0.05999755859375,
-0.05999755859375,
0.8701171875,
-0.1400146484375,
-0.04998779296875,
0.1500244140625,
-0.199951171875,
0.300048828125,
0.1700439453125,
-0.04998779296875,
-0.10998... | 434 |
mp-13917 | LiCaGe2 | data_[Li4Ca4Ge8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ca 1.0000 1.8000 1.1400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0786]
_cell_length_b [3.9411]
_cell_length_c [10.7558]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LiCaGe2]
_chemical_formula_sum '[Li4 Ca4 Ge8]'
_cell_volume [342.4446]
_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 0.0078 0.7500 0.3891 1.0
Ca Ca1 4 0.1324 0.2500 0.1361 1.0
Ge Ge2 4 0.1597 0.2500 0.8207 1.0
Ge Ge3 4 0.2275 0.2500 0.4377 1.0
] | [
[
0.07000732421875,
0.040008544921875,
0.029998779296875,
-0.35009765625,
0.04998779296875,
-0.07000732421875,
0.25,
0.199951171875,
-0.1199951171875,
-0.09002685546875,
-0.330078125,
0.360107421875,
0.239990234375,
-0.1700439453125,
-0.280029296875,
-... | 405 |
mp-756428 | LaTh4O10 | data_[La2Th8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [8.9265]
_cell_length_b [8.9265]
_cell_length_c [5.6440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [LaTh4O10]
_chemical_formula_sum '[La2 Th8 O20]'
_cell_volume [449.7269]
_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 0.0000 0.5000 1.0
Th Th1 8 0.1005 0.2995 0.0000 1.0
O O2 16 0.1017 0.7953 0.2445 1.0
O O3 4 0.0000 0.5000 0.2500 1.0
] | [
[
0.64013671875,
-0.320068359375,
-0.1099853515625,
-0.09002685546875,
0.1099853515625,
-0.330078125,
1.349609375,
-0.1600341796875,
0.1099853515625,
0.01000213623046875,
-0.260009765625,
0.43994140625,
0.2099609375,
0.0999755859375,
-0.1500244140625,
... | 409 |
mp-555746 | InAg3(PO4)2 | data_[In2Ag6P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.8406]
_cell_length_b [5.6099]
_cell_length_c [7.4572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1923]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [InAg3(PO4)2]
_chemical_formula_sum '[In2 Ag6 P4 O16]'
_cell_volume [368.8541]
_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
[
In In0 2 0.0000 0.0000 0.0000 1.0
Ag Ag1 4 0.1683 0.5000 0.6793 1.0
Ag Ag2 2 0.0000 0.0000 0.5000 1.0
P P3 4 0.1613 0.5000 0.2095 1.0
O O4 8 0.0545 0.2752 0.2034 1.0
O O5 4 0.2374 0.0000 0.9496 1.0
O O6 4 0.2441 0.0000 0.6071 1.0
] | [
[
-0.1800537109375,
-0.0200042724609375,
0.1700439453125,
-0.52978515625,
0.1700439453125,
-0.01000213623046875,
0.389892578125,
0.2900390625,
-0.1400146484375,
-0.260009765625,
-0.4599609375,
0.60986328125,
0.31005859375,
0.07000732421875,
-0.360107421875... | 539 |
mp-1112122 | Cs2RbSbCl6 | data_[Cs8Rb4Sb4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [11.5985]
_cell_length_b [11.5985]
_cell_length_c [11.5985]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbSbCl6]
_chemical_formula_sum '[Cs8 Rb4 Sb4 Cl24]'
_cell_volume [1560.2898]
_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
Rb Rb1 4 0.0000 0.0000 0.5000 1.0
Sb Sb2 4 0.0000 0.0000 0.0000 1.0
Cl Cl3 24 0.0000 0.0000 0.2298 1.0
] | [
[
0.1300048828125,
0.320068359375,
0.1500244140625,
-0.35009765625,
0.04998779296875,
0.1099853515625,
-0.2099609375,
0.22998046875,
-0.340087890625,
-0.1700439453125,
-0.1600341796875,
0.280029296875,
0.360107421875,
-0.27001953125,
-0.330078125,
-0.2... | 443 |
mp-755188 | LiFe2F5 | data_[Li4Fe8F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.7495]
_cell_length_b [5.3274]
_cell_length_c [5.4699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiFe2F5]
_chemical_formula_sum '[Li4 Fe8 F20]'
_cell_volume [342.3111]
_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 0.2500 0.0000 1.0
Fe Fe1 8 0.0949 0.2462 0.5383 1.0
F F2 8 0.0884 0.3804 0.9061 1.0
F F3 8 0.2193 0.0878 0.3378 1.0
F F4 4 0.0000 0.0454 0.2500 1.0
] | [
[
0.08001708984375,
-0.029998779296875,
0.08001708984375,
-0.239990234375,
0.07000732421875,
-0.239990234375,
0.389892578125,
0.2099609375,
-0.1700439453125,
-0.0999755859375,
-0.3798828125,
0.25,
0.219970703125,
-0.09002685546875,
-0.1099853515625,
-0... | 441 |
mp-5470 | AgPS3 | data_[Ag4P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.0009]
_cell_length_b [7.2897]
_cell_length_c [7.6822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4696]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AgPS3]
_chemical_formula_sum '[Ag4 P4 S12]'
_cell_volume [501.7315]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.0000 0.2538 0.0000 1.0
P P1 4 0.1445 0.5000 0.7074 1.0
S S2 4 0.0000 0.2858 0.5000 1.0
S S3 4 0.1681 0.0000 0.2810 1.0
S S4 4 0.1711 0.5000 0.9905 1.0
] | [
[
-0.029998779296875,
0.239990234375,
0.07000732421875,
-0.1400146484375,
-0.029998779296875,
0.08001708984375,
0.01000213623046875,
0.1700439453125,
-0.1400146484375,
0.040008544921875,
-0.219970703125,
0.2099609375,
0.280029296875,
-0.1700439453125,
-0.2... | 441 |
mp-11283 | ZrBe5 | data_[Zr1Be5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Be 1.5700 1.0500 0.5900
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [4.5652]
_cell_length_b [4.5652]
_cell_length_c [3.4605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [ZrBe5]
_chemical_formula_sum '[Zr1 Be5]'
_cell_volume [62.4570]
_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
Be Be1 3 0.0000 0.5000 0.5000 1.0
Be Be2 2 0.3333 0.6667 0.0000 1.0
] | [
[
0.89990234375,
-0.260009765625,
-0.1500244140625,
-0.239990234375,
-0.09002685546875,
0.1199951171875,
1.7099609375,
0,
0.3798828125,
0.1800537109375,
-0.47998046875,
0.409912109375,
0.389892578125,
0,
-0.260009765625,
-0.320068359375,
-0.0499877... | 342 |
mp-1210237 | NaEuCu2F8 | data_[Na2Eu2Cu4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Eu 1.2000 1.8500 1.1985
Cu 1.9000 1.3500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I422]
_cell_length_a [5.5298]
_cell_length_b [5.5298]
_cell_length_c [10.3213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [97]
_chemical_formula_structural [NaEuCu2F8]
_chemical_formula_sum '[Na2 Eu2 Cu4 F16]'
_cell_volume [315.6141]
_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 2 0.0000 0.0000 0.5000 1.0
Eu Eu1 2 0.0000 0.0000 0.0000 1.0
Cu Cu2 4 0.0000 0.5000 0.2500 1.0
F F3 16 0.1713 0.6793 0.8756 1.0
] | [
[
0.1199951171875,
0.09002685546875,
0,
-0.330078125,
0.1400146484375,
-0.040008544921875,
0.27001953125,
0.2900390625,
-0.1600341796875,
-0.08001708984375,
-0.47998046875,
0.409912109375,
0.4599609375,
-0.22998046875,
-0.3798828125,
-0.1400146484375,
... | 439 |
mp-675651 | MgPS3 | data_[Mg4P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1086]
_cell_length_b [10.5777]
_cell_length_c [7.2510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgPS3]
_chemical_formula_sum '[Mg4 P4 S12]'
_cell_volume [449.8672]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 4 0.0000 0.3330 0.0000 1.0
P P1 4 0.0529 0.0000 0.1587 1.0
S S2 8 0.2398 0.1616 0.2357 1.0
S S3 4 0.2450 0.0000 0.7646 1.0
] | [
[
-0.1500244140625,
0.1199951171875,
0.1199951171875,
-0.35009765625,
0.199951171875,
0.029998779296875,
0.08001708984375,
0.219970703125,
-0.300048828125,
0,
-0.31005859375,
0.3701171875,
0.199951171875,
-0.1099853515625,
-0.300048828125,
-0.029998779... | 408 |
mp-626788 | ReH3O5 | data_[Re2H6O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0464]
_cell_length_b [6.1042]
_cell_length_c [7.4302]
_cell_angle_alpha [66.8398]
_cell_angle_beta [68.3111]
_cell_angle_gamma [89.4008]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ReH3O5]
_chemical_formula_sum '[Re2 H6 O10]'
_cell_volume [231.3471]
_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
[
Re Re0 1 0.1187 0.8663 0.2549 1.0
Re Re1 1 0.8754 0.1340 0.7491 1.0
H H2 1 0.2679 0.5980 0.8551 1.0
H H3 1 0.3010 0.7786 0.5691 1.0
H H4 1 0.5192 0.4796 0.2236 1.0
H H5 1 0.5298 0.6265 0.6605 1.0
H H6 1 0.6491 0.2825 0.3454 1.0
H H7 1 0.6708 0.3013 0.0554 1.0
O O8 1 0.0892 0.1491 0.0888 1.0
O O9 1 0.1559 0.3142 0.5918 1.0
O O10 1 0.2514 0.9085 0.4200 1.0
O O11 1 0.3075 0.7290 0.1018 1.0
O O12 1 0.3648 0.6623 0.7021 1.0
O O13 1 0.6438 0.3772 0.2055 1.0
O O14 1 0.6773 0.2663 0.9170 1.0
O O15 1 0.7435 0.1079 0.5838 1.0
O O16 1 0.8364 0.6849 0.4128 1.0
O O17 1 0.9170 0.8502 0.8993 1.0
] | [
[
0.9599609375,
-0.320068359375,
0.4599609375,
-0.18994140625,
0.09002685546875,
-0.029998779296875,
1.9599609375,
-0.04998779296875,
-0.1600341796875,
0.07000732421875,
-0.300048828125,
0.39990234375,
-0.1600341796875,
0.219970703125,
0.1099853515625,
... | 876 |
mp-1178187 | Hf2N2O | data_[Hf8N8O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.3754]
_cell_length_b [5.5261]
_cell_length_c [5.8595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Hf2N2O]
_chemical_formula_sum '[Hf8 N8 O4]'
_cell_volume [253.6467]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 4 0.1102 0.2613 0.0698 1.0
Hf Hf1 4 0.4030 0.2686 0.9287 1.0
N N2 4 0.1456 0.4003 0.7532 1.0
N N3 4 0.4946 0.4533 0.7352 1.0
O O4 4 0.3465 0.0953 0.2631 1.0
] | [
[
0.9501953125,
-0.5400390625,
-0.0200042724609375,
-0.0999755859375,
0.1199951171875,
-0.219970703125,
1.849609375,
-0.04998779296875,
0.27001953125,
0.18994140625,
-0.409912109375,
0.31005859375,
0.1700439453125,
0.1300048828125,
-0.0200042724609375,
... | 438 |
mp-756861 | LiLa4Ti3O12 | data_[Li1La4Ti3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.5864]
_cell_length_b [5.6292]
_cell_length_c [7.9130]
_cell_angle_alpha [90.1783]
_cell_angle_beta [90.0381]
_cell_angle_gamma [90.2745]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiLa4Ti3O12]
_chemical_formula_sum '[Li1 La4 Ti3 O12]'
_cell_volume [248.8326]
_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 0.5000 0.0000 0.5000 1.0
La La1 2 0.0044 0.0328 0.2614 1.0
La La2 2 0.4897 0.5466 0.2625 1.0
Ti Ti3 1 0.0000 0.5000 0.0000 1.0
Ti Ti4 1 0.0000 0.5000 0.5000 1.0
Ti Ti5 1 0.5000 0.0000 0.0000 1.0
O O6 2 0.0779 0.5145 0.7513 1.0
O O7 2 0.1996 0.7818 0.4594 1.0
O O8 2 0.2145 0.7824 0.0433 1.0
O O9 2 0.2794 0.3015 0.4591 1.0
O O10 2 0.2837 0.2872 0.0438 1.0
O O11 2 0.4183 0.0196 0.7626 1.0
] | [
[
0.1300048828125,
-0.029998779296875,
0.08001708984375,
-0.260009765625,
0.04998779296875,
-0.25,
0.52001953125,
0.1700439453125,
-0.1800537109375,
-0.0999755859375,
-0.419921875,
0.300048828125,
0.239990234375,
-0.1099853515625,
-0.1700439453125,
0.0... | 704 |
mp-862698 | Ac2SiAu | data_[Ac8Si4Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Si 1.9000 1.1000 0.5400
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.7848]
_cell_length_b [7.7848]
_cell_length_c [7.7848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ac2SiAu]
_chemical_formula_sum '[Ac8 Si4 Au4]'
_cell_volume [471.7827]
_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
Si Si1 4 0.0000 0.0000 0.5000 1.0
Au Au2 4 0.0000 0.0000 0.0000 1.0
] | [
[
0.4599609375,
-0.04998779296875,
-0.029998779296875,
-0.08001708984375,
-0.029998779296875,
-0.1099853515625,
0.7001953125,
-0.029998779296875,
0,
0.09002685546875,
-0.2099609375,
0.199951171875,
0.22998046875,
-0.029998779296875,
-0.1600341796875,
-... | 372 |
mp-1097061 | CaTlF3 | data_[Ca2Tl2F6]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.3814]
_cell_length_b [6.3773]
_cell_length_c [4.5086]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1032]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaTlF3]
_chemical_formula_sum '[Ca2 Tl2 F6]'
_cell_volume [183.4818]
_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
[
Ca Ca0 2 0.0009 0.5000 0.4874 1.0
Tl Tl1 2 0.0082 0.0000 0.9939 1.0
F F2 4 0.2495 0.2490 0.4831 1.0
F F3 2 0.4885 0.0000 0.9869 1.0
] | [
[
0.219970703125,
0.040008544921875,
0.0200042724609375,
-0.1099853515625,
0.1400146484375,
-0.09002685546875,
0.6201171875,
0.07000732421875,
-0.09002685546875,
-0.029998779296875,
-0.239990234375,
0.18994140625,
0.22998046875,
-0.05999755859375,
-0.19995... | 403 |
mp-1018714 | HfGaCu | data_[Hf2Ga2Cu2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.2268]
_cell_length_b [4.2268]
_cell_length_c [6.3115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [HfGaCu]
_chemical_formula_sum '[Hf2 Ga2 Cu2]'
_cell_volume [97.6541]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 2 0.0000 0.0000 0.0000 1.0
Ga Ga1 2 0.3333 0.6667 0.7500 1.0
Cu Cu2 2 0.3333 0.6667 0.2500 1.0
] | [
[
0.83984375,
-0.1600341796875,
-0.1199951171875,
-0.09002685546875,
-0.1700439453125,
0.040008544921875,
1.4296875,
-0.029998779296875,
0.300048828125,
0.260009765625,
-0.340087890625,
0.280029296875,
0.320068359375,
-0.07000732421875,
-0.2900390625,
... | 371 |
mp-7219 | Na2ZrSe3 | data_[Na8Zr4Se12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0067]
_cell_length_b [12.1560]
_cell_length_c [7.3380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8703]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2ZrSe3]
_chemical_formula_sum '[Na8 Zr4 Se12]'
_cell_volume [591.4125]
_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 0.1576 0.5000 1.0
Na Na1 2 0.0000 0.0000 0.0000 1.0
Na Na2 2 0.0000 0.5000 0.5000 1.0
Zr Zr3 4 0.0000 0.3312 0.0000 1.0
Se Se4 8 0.2435 0.3193 0.7758 1.0
Se Se5 4 0.2140 0.5000 0.2228 1.0
] | [
[
0.01000213623046875,
0.1300048828125,
0.040008544921875,
-0.25,
0.0999755859375,
-0.09002685546875,
0,
0.27001953125,
-0.1700439453125,
-0.08001708984375,
-0.31005859375,
0.280029296875,
0.320068359375,
-0.1500244140625,
-0.2900390625,
-0.09002685546... | 475 |
mp-863673 | LiPm2Rh | data_[Li4Pm8Rh4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Pm 1.1300 1.8500 1.1100
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.1764]
_cell_length_b [7.1764]
_cell_length_c [7.1764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiPm2Rh]
_chemical_formula_sum '[Li4 Pm8 Rh4]'
_cell_volume [369.5851]
_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
Pm Pm1 8 0.2500 0.2500 0.2500 1.0
Rh Rh2 4 0.0000 0.0000 0.0000 1.0
] | [
[
-0.1099853515625,
0.01000213623046875,
0.1199951171875,
-0.340087890625,
-0.01000213623046875,
-0.01000213623046875,
-0.01000213623046875,
0.219970703125,
-0.09002685546875,
-0.01000213623046875,
-0.260009765625,
0.300048828125,
0.22998046875,
-0.18005371093... | 372 |
mp-864635 | Ag2Cl3 | data_[Ag12Cl18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [6.7029]
_cell_length_b [6.7029]
_cell_length_c [18.3189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ag2Cl3]
_chemical_formula_sum '[Ag12 Cl18]'
_cell_volume [712.7803]
_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 12 0.0000 0.0000 0.1570 1.0
Cl Cl1 18 0.0000 0.3176 0.7500 1.0
] | [
[
0,
0.2900390625,
0.1500244140625,
-0.239990234375,
0.09002685546875,
0.1300048828125,
0.029998779296875,
0.2099609375,
-0.1199951171875,
-0.04998779296875,
-0.340087890625,
0.429931640625,
0.469970703125,
-0.25,
-0.3701171875,
-0.1800537109375,
-... | 318 |
mp-1222857 | LaMg11Al | data_[La2Mg22Al2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0136]
_cell_length_b [14.4343]
_cell_length_c [7.6880]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.4933]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaMg11Al]
_chemical_formula_sum '[La2 Mg22 Al2]'
_cell_volume [616.5642]
_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 0.0000 0.0000 1.0
Mg Mg1 8 0.1070 0.3938 0.2177 1.0
Mg Mg2 8 0.1773 0.1731 0.3524 1.0
Mg Mg3 4 0.2500 0.2500 0.0000 1.0
Mg Mg4 2 0.0000 0.0000 0.5000 1.0
Al Al5 2 0.0000 0.5000 0.5000 1.0
] | [
[
0.60986328125,
-0.1800537109375,
-0.05999755859375,
-0.01000213623046875,
-0.0999755859375,
-0.1800537109375,
1.0400390625,
-0.1600341796875,
0.05999755859375,
0.1300048828125,
-0.199951171875,
0.219970703125,
0.18994140625,
0.01000213623046875,
-0.14001... | 475 |
mp-30339 | ErAg2 | data_[Er2Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.7302]
_cell_length_b [3.7302]
_cell_length_c [9.1956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [ErAg2]
_chemical_formula_sum '[Er2 Ag4]'
_cell_volume [127.9525]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0000 0.0000 0.0000 1.0
Ag Ag1 4 0.0000 0.0000 0.3316 1.0
] | [
[
0.280029296875,
-0.01000213623046875,
-0.01000213623046875,
-0.0200042724609375,
-0.040008544921875,
-0.09002685546875,
0.56982421875,
-0.07000732421875,
0,
0.0999755859375,
-0.1600341796875,
0.1700439453125,
0.1700439453125,
-0.08001708984375,
-0.109985... | 309 |
mp-1226272 | CrNiPO5 | data_[Cr4Ni4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.5993]
_cell_length_b [7.6376]
_cell_length_c [7.1873]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5855]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CrNiPO5]
_chemical_formula_sum '[Cr4 Ni4 P4 O20]'
_cell_volume [355.3539]
_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
[
Cr Cr0 4 0.2500 0.2500 0.0000 1.0
Ni Ni1 4 0.0000 0.5000 0.0000 1.0
P P2 4 0.0000 0.1199 0.2500 1.0
O O3 8 0.0583 0.2410 0.1182 1.0
O O4 8 0.1882 0.0002 0.8914 1.0
O O5 4 0.0000 0.3659 0.7500 1.0
] | [
[
-0.01000213623046875,
0.360107421875,
0.56005859375,
-0.25,
0,
0.05999755859375,
0.22998046875,
0.1600341796875,
0.07000732421875,
0.09002685546875,
-0.01000213623046875,
0.199951171875,
0.419921875,
-0.04998779296875,
-0.1600341796875,
-0.4099121093... | 503 |
mp-556104 | La2CrO6 | data_[La8Cr4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.5439]
_cell_length_b [4.4382]
_cell_length_c [8.5145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3317]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [La2CrO6]
_chemical_formula_sum '[La8 Cr4 O24]'
_cell_volume [524.6464]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 8 0.1705 0.4938 0.5851 1.0
Cr Cr1 4 0.0000 0.0435 0.7500 1.0
O O2 8 0.0011 0.2664 0.9083 1.0
O O3 8 0.0988 0.1667 0.2987 1.0
O O4 8 0.2440 0.0212 0.1222 1.0
] | [
[
0.89990234375,
-0.320068359375,
-0.1099853515625,
-0.08001708984375,
0.239990234375,
-0.360107421875,
1.58984375,
-0.1300048828125,
0.07000732421875,
0.01000213623046875,
-0.35009765625,
0.509765625,
0.320068359375,
0.01000213623046875,
-0.18994140625,
... | 442 |
mp-1216600 | V(CrTe2)2 | data_[V2Cr4Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.0130]
_cell_length_b [4.0023]
_cell_length_c [6.9516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.9616]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [V(CrTe2)2]
_chemical_formula_sum '[V2 Cr4 Te8]'
_cell_volume [344.3669]
_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 0.2602 0.0000 0.2843 1.0
Cr Cr1 2 0.0011 0.0000 0.9999 1.0
Cr Cr2 2 0.2390 0.5000 0.7163 1.0
Te Te3 2 0.1168 0.0000 0.4505 1.0
Te Te4 2 0.1352 0.5000 0.9764 1.0
Te Te5 2 0.3656 0.0000 0.0233 1.0
Te Te6 2 0.3822 0.5000 0.5492 1.0
] | [
[
0.35009765625,
0.05999755859375,
0.07000732421875,
-0.219970703125,
0.1199951171875,
0.07000732421875,
0.320068359375,
0.07000732421875,
0.040008544921875,
0,
-0.05999755859375,
0.260009765625,
0.300048828125,
-0.1800537109375,
-0.239990234375,
-0.41... | 507 |
mp-1247390 | Ba2SrN2 | data_[Ba2Sr1N2]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9306]
_cell_length_b [3.9306]
_cell_length_c [10.5607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba2SrN2]
_chemical_formula_sum '[Ba2 Sr1 N2]'
_cell_volume [141.2973]
_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 0.3333 0.6667 0.7845 1.0
Sr Sr1 1 0.0000 0.0000 0.5000 1.0
N N2 2 0.3333 0.6667 0.3393 1.0
] | [
[
0.1300048828125,
0.07000732421875,
0.08001708984375,
-0.239990234375,
0,
0,
0.25,
0.0999755859375,
-0.1800537109375,
-0.04998779296875,
-0.1600341796875,
0.2099609375,
0.1600341796875,
-0.08001708984375,
-0.1600341796875,
-0.0200042724609375,
0.1... | 375 |
mp-656 | LuS | data_[Lu4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.3845]
_cell_length_b [5.3845]
_cell_length_c [5.3845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LuS]
_chemical_formula_sum '[Lu4 S4]'
_cell_volume [156.1159]
_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
S S1 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.3798828125,
-0.0999755859375,
-0.1300048828125,
-0.09002685546875,
-0.09002685546875,
-0.05999755859375,
0.6201171875,
-0.040008544921875,
0.22998046875,
0.09002685546875,
-0.1099853515625,
0.25,
0.09002685546875,
0,
-0.1700439453125,
-0.0900268554... | 308 |
mp-10897 | PrAl2Ni3 | data_[Pr1Al2Ni3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [5.3214]
_cell_length_b [5.3214]
_cell_length_c [3.8273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [PrAl2Ni3]
_chemical_formula_sum '[Pr1 Al2 Ni3]'
_cell_volume [93.8596]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 1 0.0000 0.0000 0.0000 1.0
Al Al1 2 0.3333 0.6667 0.0000 1.0
Ni Ni2 3 0.0000 0.5000 0.5000 1.0
] | [
[
0.47998046875,
-0.1199951171875,
-0.0200042724609375,
-0.0999755859375,
-0.040008544921875,
-0.0200042724609375,
0.9501953125,
-0.08001708984375,
-0.01000213623046875,
0.1600341796875,
-0.330078125,
0.25,
0.2099609375,
-0.0200042724609375,
-0.09997558593... | 373 |
mp-1025010 | Be5Fe | data_[Be20Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.8345]
_cell_length_b [5.8345]
_cell_length_c [5.8345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [Be5Fe]
_chemical_formula_sum '[Be20 Fe4]'
_cell_volume [198.6149]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Be Be0 16 0.1260 0.1260 0.3740 1.0
Be Be1 4 0.2500 0.2500 0.7500 1.0
Fe Fe2 4 0.0000 0.0000 0.0000 1.0
] | [
[
-0.040008544921875,
-0.300048828125,
-0.08001708984375,
-0.5400390625,
-0.1700439453125,
0.07000732421875,
0.81005859375,
0.219970703125,
0.3798828125,
-0.040008544921875,
-0.469970703125,
0.2099609375,
0.2099609375,
-0.01000213623046875,
-0.330078125,
... | 345 |
mp-9486 | K2AlF5 | data_[K2Al1F5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Al 1.6100 1.2500 0.6750
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.0370]
_cell_length_b [6.0370]
_cell_length_c [3.7518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [K2AlF5]
_chemical_formula_sum '[K2 Al1 F5]'
_cell_volume [136.7337]
_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 2 0.0000 0.5000 0.5000 1.0
Al Al1 1 0.0000 0.0000 0.0000 1.0
F F2 4 0.2121 0.2121 0.0000 1.0
F F3 1 0.0000 0.0000 0.5000 1.0
] | [
[
0,
0.199951171875,
0.07000732421875,
-0.25,
0.040008544921875,
-0.07000732421875,
-0.04998779296875,
0.1600341796875,
-0.1500244140625,
-0.0999755859375,
-0.2099609375,
0.2099609375,
0.3798828125,
-0.18994140625,
-0.280029296875,
-0.199951171875,
... | 406 |
mp-976072 | NaAc2Pb | data_[Na4Ac8Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ac 1.1000 1.9500 1.2600
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3354]
_cell_length_b [8.3354]
_cell_length_c [8.3354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [NaAc2Pb]
_chemical_formula_sum '[Na4 Ac8 Pb4]'
_cell_volume [579.1273]
_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 0.5000 1.0
Ac Ac1 8 0.2500 0.2500 0.2500 1.0
Pb Pb2 4 0.0000 0.0000 0.0000 1.0
] | [
[
-0.239990234375,
0.029998779296875,
0.07000732421875,
-0.2900390625,
-0.0200042724609375,
-0.029998779296875,
-0.300048828125,
0.280029296875,
-0.07000732421875,
0.07000732421875,
-0.239990234375,
0.280029296875,
0.1800537109375,
-0.0999755859375,
-0.229... | 372 |
mp-2418 | PdSe2 | data_[Pd4Se8]
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 [Pbca]
_cell_length_a [5.7944]
_cell_length_b [5.9454]
_cell_length_c [8.5851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [PdSe2]
_chemical_formula_sum '[Pd4 Se8]'
_cell_volume [295.7576]
_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
[
Pd Pd0 4 0.0000 0.0000 0.0000 1.0
Se Se1 8 0.1113 0.1194 0.4141 1.0
] | [
[
0.239990234375,
-0.040008544921875,
-0.040008544921875,
-0.31005859375,
-0.0999755859375,
0.04998779296875,
0.58984375,
0.05999755859375,
0.1400146484375,
-0.0200042724609375,
-0.2900390625,
0.35009765625,
0.199951171875,
-0.0999755859375,
-0.30004882812... | 308 |
mp-753853 | U4BiO10 | data_[U8Bi2O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [8.6071]
_cell_length_b [8.6071]
_cell_length_c [5.4423]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [U4BiO10]
_chemical_formula_sum '[U8 Bi2 O20]'
_cell_volume [403.1809]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 8 0.1006 0.6991 0.5000 1.0
Bi Bi1 2 0.0000 0.0000 0.0000 1.0
O O2 16 0.1015 0.2075 0.2568 1.0
O O3 4 0.0000 0.5000 0.2500 1.0
] | [
[
1.009765625,
-0.419921875,
-0.5,
0.040008544921875,
-0.320068359375,
-0.260009765625,
1.5595703125,
-0.2099609375,
0.68017578125,
-0.09002685546875,
-0.489990234375,
0.1600341796875,
0.239990234375,
0.01000213623046875,
-0.18994140625,
-0.15002441406... | 409 |
mp-1112119 | Cs2RbScBr6 | data_[Cs8Rb4Sc4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Rb 0.8200 2.3500 1.6600
Sc 1.3600 1.6000 0.8850
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.8967]
_cell_length_b [11.8967]
_cell_length_c [11.8967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2RbScBr6]
_chemical_formula_sum '[Cs8 Rb4 Sc4 Br24]'
_cell_volume [1683.7727]
_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
Rb Rb1 4 0.0000 0.0000 0.5000 1.0
Sc Sc2 4 0.0000 0.0000 0.0000 1.0
Br Br3 24 0.0000 0.0000 0.2240 1.0
] | [
[
0.05999755859375,
0.2900390625,
0.1400146484375,
-0.360107421875,
0.01000213623046875,
0.07000732421875,
-0.27001953125,
0.22998046875,
-0.2900390625,
-0.1600341796875,
-0.1199951171875,
0.239990234375,
0.300048828125,
-0.22998046875,
-0.280029296875,
... | 443 |
mp-1221530 | MnZn4S5 | data_[Mn4Zn16S20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [33.5642]
_cell_length_b [3.8760]
_cell_length_c [6.3493]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0379]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MnZn4S5]
_chemical_formula_sum '[Mn4 Zn16 S20]'
_cell_volume [826.0061]
_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
[
Mn Mn0 2 0.2663 0.0000 0.9989 1.0
Mn Mn1 2 0.3673 0.5000 0.9986 1.0
Zn Zn2 2 0.0334 0.5000 0.5002 1.0
Zn Zn3 2 0.0667 0.0000 0.0006 1.0
Zn Zn4 2 0.1333 0.0000 0.5002 1.0
Zn Zn5 2 0.1663 0.5000 0.0005 1.0
Zn Zn6 2 0.2330 0.5000 0.5001 1.0
Zn Zn7 2 0.3333 0.0000 0.5006 1.0
Zn Zn8 2 0.4336 0.5000 0.5003 1.0
Zn Zn9 2 0.4670 0.0000 0.0004 1.0
S S10 2 0.0334 0.5000 0.1256 1.0
S S11 2 0.0666 0.0000 0.6256 1.0
S S12 2 0.1332 0.0000 0.1256 1.0
S S13 2 0.1667 0.5000 0.6262 1.0
S S14 2 0.2319 0.5000 0.1295 1.0
S S15 2 0.2667 0.0000 0.6207 1.0
S S16 2 0.3333 0.0000 0.1322 1.0
S S17 2 0.3667 0.5000 0.6208 1.0
S S18 2 0.4345 0.5000 0.1272 1.0
S S19 2 0.4666 0.0000 0.6260 1.0
] | [
[
-0.1600341796875,
0.509765625,
0.3798828125,
0.199951171875,
0.1600341796875,
0.1300048828125,
-0.1800537109375,
0.1600341796875,
-0.60986328125,
0.199951171875,
-0.04998779296875,
0.09002685546875,
0.31005859375,
-0.1199951171875,
-0.040008544921875,
... | 947 |
mp-977552 | Be3Tc | data_[Be3Tc1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.3786]
_cell_length_b [3.3786]
_cell_length_c [3.3786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Be3Tc]
_chemical_formula_sum '[Be3 Tc1]'
_cell_volume [38.5671]
_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
[
Be Be0 3 0.0000 0.5000 0.5000 1.0
Tc Tc1 1 0.0000 0.0000 0.0000 1.0
] | [
[
0.01000213623046875,
-0.31005859375,
0.01000213623046875,
-0.47998046875,
-0.09002685546875,
-0.04998779296875,
0.8798828125,
0.199951171875,
0.340087890625,
-0.05999755859375,
-0.489990234375,
0.219970703125,
0.260009765625,
-0.01000213623046875,
-0.199... | 308 |
mp-8919 | ErPPd | data_[Er4P4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
P 2.1900 1.0000 0.5500
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.8835]
_cell_length_b [3.9855]
_cell_length_c [7.7453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ErPPd]
_chemical_formula_sum '[Er4 P4 Pd4]'
_cell_volume [212.4883]
_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 0.0314 0.2500 0.8128 1.0
P P1 4 0.2492 0.2500 0.1233 1.0
Pd Pd2 4 0.1474 0.2500 0.4389 1.0
] | [
[
0.31005859375,
-0.040008544921875,
-0.1300048828125,
-0.1500244140625,
0.01000213623046875,
-0.0999755859375,
0.75,
0.0200042724609375,
0.0999755859375,
0.0999755859375,
-0.239990234375,
0.2900390625,
0.2099609375,
-0.07000732421875,
-0.199951171875,
... | 370 |
mp-1112612 | Cs2CuAsCl6 | data_[Cs8Cu4As4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.2569]
_cell_length_b [10.2569]
_cell_length_c [10.2569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2CuAsCl6]
_chemical_formula_sum '[Cs8 Cu4 As4 Cl24]'
_cell_volume [1079.0808]
_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
Cu Cu1 4 0.0000 0.0000 0.5000 1.0
As As2 4 0.0000 0.0000 0.0000 1.0
Cl Cl3 24 0.0000 0.0000 0.2500 1.0
] | [
[
0.18994140625,
0.340087890625,
0.1300048828125,
-0.449951171875,
0.1099853515625,
0.040008544921875,
-0.040008544921875,
0.25,
-0.3798828125,
-0.1800537109375,
-0.1700439453125,
0.330078125,
0.43994140625,
-0.31005859375,
-0.360107421875,
-0.33007812... | 443 |
mp-1209801 | Pr3Ge5 | data_[Pr24Ge40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [6.0089]
_cell_length_b [18.0859]
_cell_length_c [14.2204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Pr3Ge5]
_chemical_formula_sum '[Pr24 Ge40]'
_cell_volume [1545.4224]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 16 0.0150 0.3324 0.6910 1.0
Pr Pr1 8 0.0000 0.0000 0.6979 1.0
Ge Ge2 16 0.0009 0.3372 0.1126 1.0
Ge Ge3 16 0.0548 0.3174 0.2913 1.0
Ge Ge4 8 0.0000 0.0000 0.2539 1.0
] | [
[
0.509765625,
-0.040008544921875,
-0.01000213623046875,
-0.1400146484375,
-0.029998779296875,
-0.05999755859375,
0.93017578125,
-0.1099853515625,
-0.04998779296875,
0.1800537109375,
-0.2099609375,
0.2900390625,
0.1500244140625,
0,
-0.1199951171875,
-0... | 418 |
mp-1078540 | Ni6Ge2B | data_[Ni6Ge2B1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.2021]
_cell_length_b [6.2021]
_cell_length_c [2.9563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ni6Ge2B]
_chemical_formula_sum '[Ni6 Ge2 B1]'
_cell_volume [98.4819]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 3 0.0000 0.2352 0.0000 1.0
Ni Ni1 3 0.0000 0.6195 0.5000 1.0
Ge Ge2 2 0.3333 0.6667 0.0000 1.0
B B3 1 0.0000 0.0000 0.5000 1.0
] | [
[
0.5498046875,
-0.1300048828125,
-0.35009765625,
-0.260009765625,
-0.08001708984375,
-0.08001708984375,
1.3203125,
0.0200042724609375,
0.239990234375,
0.01000213623046875,
-0.60009765625,
0.429931640625,
0.25,
-0.1600341796875,
-0.43994140625,
-0.0400... | 406 |
mp-1188237 | Tm3Ir | data_[Tm12Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2091]
_cell_length_b [9.1146]
_cell_length_c [6.2739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tm3Ir]
_chemical_formula_sum '[Tm12 Ir4]'
_cell_volume [412.2472]
_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 8 0.1769 0.0623 0.1714 1.0
Tm Tm1 4 0.0347 0.2500 0.6333 1.0
Ir Ir2 4 0.1180 0.7500 0.9538 1.0
] | [
[
0.1600341796875,
-0.029998779296875,
0.029998779296875,
-0.1099853515625,
-0.01000213623046875,
-0.040008544921875,
0.5400390625,
0.01000213623046875,
0.040008544921875,
0.0999755859375,
-0.27001953125,
0.260009765625,
0.1700439453125,
-0.07000732421875,
... | 343 |
mp-23152 | Bi | data_[Bi6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.6096]
_cell_length_b [4.6096]
_cell_length_c [11.9755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Bi]
_chemical_formula_sum '[Bi6]'
_cell_volume [220.3673]
_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
[
Bi Bi0 6 0.0000 0.0000 0.2672 1.0
] | [
[
-0.09002685546875,
0.1300048828125,
0.029998779296875,
-0.1800537109375,
-0.08001708984375,
0.1099853515625,
0.05999755859375,
-0.029998779296875,
-0.05999755859375,
-0.0200042724609375,
-0.1199951171875,
0.0999755859375,
0.1600341796875,
-0.04998779296875,
... | 247 |
mp-21246 | Ba2Pb | data_[Ba8Pb4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.8025]
_cell_length_b [5.8030]
_cell_length_c [10.8271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba2Pb]
_chemical_formula_sum '[Ba8 Pb4]'
_cell_volume [553.0513]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0188 0.2500 0.6829 1.0
Ba Ba1 4 0.1600 0.2500 0.0791 1.0
Pb Pb2 4 0.2472 0.2500 0.3985 1.0
] | [
[
0.25,
0.1500244140625,
0.04998779296875,
-0.22998046875,
0.09002685546875,
-0.01000213623046875,
0.280029296875,
0.07000732421875,
-0.360107421875,
-0.01000213623046875,
-0.1400146484375,
0.2099609375,
0.1600341796875,
-0.1099853515625,
-0.1099853515625,... | 342 |
mp-1207177 | TbBiPd | data_[Tb4Bi4Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Bi 2.0200 1.6000 1.0350
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [6.7480]
_cell_length_b [6.7480]
_cell_length_c [6.7480]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TbBiPd]
_chemical_formula_sum '[Tb4 Bi4 Pd4]'
_cell_volume [307.2771]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.0000 0.5000 1.0
Bi Bi1 4 0.0000 0.0000 0.0000 1.0
Pd Pd2 4 0.2500 0.2500 0.7500 1.0
] | [
[
0.469970703125,
0.040008544921875,
-0.01000213623046875,
0.0200042724609375,
0.04998779296875,
-0.08001708984375,
0.60986328125,
-0.05999755859375,
-0.029998779296875,
0.1300048828125,
-0.1600341796875,
0.22998046875,
0.22998046875,
-0.04998779296875,
-0... | 371 |
mp-1184642 | Ho2ZnCu | data_[Ho8Zn4Cu4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [6.9928]
_cell_length_b [6.9928]
_cell_length_c [6.9928]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Ho2ZnCu]
_chemical_formula_sum '[Ho8 Zn4 Cu4]'
_cell_volume [341.9447]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.2500 0.2500 0.2500 1.0
Zn Zn1 4 0.0000 0.0000 0.0000 1.0
Cu Cu2 4 0.0000 0.0000 0.5000 1.0
] | [
[
0.27001953125,
0.05999755859375,
-0.040008544921875,
-0.1400146484375,
-0.09002685546875,
0.040008544921875,
0.6201171875,
0.05999755859375,
0.05999755859375,
0.1099853515625,
-0.2900390625,
0.22998046875,
0.2900390625,
-0.1099853515625,
-0.22998046875,
... | 372 |
mp-9813 | WS2 | data_[W3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
W 2.3600 1.3500 0.7667
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1911]
_cell_length_b [3.1911]
_cell_length_c [21.3630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [WS2]
_chemical_formula_sum '[W3 S6]'
_cell_volume [188.3926]
_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
[
W W0 3 0.0000 0.0000 0.0007 1.0
S S1 3 0.0000 0.0000 0.2604 1.0
S S2 3 0.0000 0.0000 0.4076 1.0
] | [
[
0.919921875,
-0.35009765625,
-0.25,
-0.0999755859375,
-0.1800537109375,
-0.1400146484375,
1.73046875,
-0.07000732421875,
0.320068359375,
0.1600341796875,
-0.449951171875,
0.360107421875,
0.0999755859375,
0.0200042724609375,
-0.2900390625,
0,
0.26... | 344 |
mp-1216592 | TlSbSe2 | data_[Tl2Sb2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.1671]
_cell_length_b [4.1577]
_cell_length_c [14.4897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [TlSbSe2]
_chemical_formula_sum '[Tl2 Sb2 Se4]'
_cell_volume [251.0432]
_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 0.0000 0.0000 0.9040 1.0
Sb Sb1 2 0.5000 0.0000 0.1512 1.0
Se Se2 2 0.0000 0.0000 0.6190 1.0
Se Se3 2 0.5000 0.0000 0.3258 1.0
] | [
[
-0.08001708984375,
0.18994140625,
0.09002685546875,
-0.1600341796875,
0.029998779296875,
0.1400146484375,
0.029998779296875,
0.1600341796875,
-0.31005859375,
-0.040008544921875,
-0.219970703125,
0.1700439453125,
0.340087890625,
-0.219970703125,
-0.219970... | 405 |
mp-850206 | V3(O2F)2 | data_[V6O8F4]
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 [P-1]
_cell_length_a [5.5830]
_cell_length_b [5.5912]
_cell_length_c [7.3042]
_cell_angle_alpha [72.8920]
_cell_angle_beta [72.0833]
_cell_angle_gamma [72.5431]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V3(O2F)2]
_chemical_formula_sum '[V6 O8 F4]'
_cell_volume [201.7723]
_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
[
V V0 2 0.1510 0.1447 0.8339 1.0
V V1 2 0.2029 0.1322 0.3516 1.0
V V2 1 0.5000 0.5000 0.0000 1.0
V V3 1 0.5000 0.5000 0.5000 1.0
O O4 2 0.0645 0.0559 0.6259 1.0
O O5 2 0.1960 0.7931 0.0024 1.0
O O6 2 0.3925 0.3905 0.3052 1.0
O O7 2 0.4757 0.8608 0.3291 1.0
F F8 2 0.1221 0.5363 0.6724 1.0
F F9 2 0.2622 0.2561 0.0436 1.0
] | [
[
0.56005859375,
-0.09002685546875,
0.280029296875,
-0.320068359375,
0.05999755859375,
-0.1199951171875,
0.89990234375,
-0.04998779296875,
0.239990234375,
-0.07000732421875,
-0.08001708984375,
0.35009765625,
0.239990234375,
-0.07000732421875,
-0.1899414062... | 605 |
mp-1184008 | Cu3As | data_[Cu3As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.7367]
_cell_length_b [3.7367]
_cell_length_c [3.7367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Cu3As]
_chemical_formula_sum '[Cu3 As1]'
_cell_volume [52.1754]
_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 3 0.0000 0.5000 0.5000 1.0
As As1 1 0.0000 0.0000 0.0000 1.0
] | [
[
0.219970703125,
0.07000732421875,
-0.0200042724609375,
-0.239990234375,
-0.040008544921875,
-0.040008544921875,
0.7001953125,
0.09002685546875,
0.0200042724609375,
0.0999755859375,
-0.3701171875,
0.35009765625,
0.280029296875,
-0.1500244140625,
-0.300048... | 308 |
mp-1216153 | Y2CrFeO6 | data_[Y4Cr2Fe2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3325]
_cell_length_b [5.6241]
_cell_length_c [9.3568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6706]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y2CrFeO6]
_chemical_formula_sum '[Y4 Cr2 Fe2 O12]'
_cell_volume [230.7880]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.2316 0.5670 0.7500 1.0
Cr Cr1 2 0.0000 0.0000 0.5000 1.0
Fe Fe2 2 0.5000 0.0000 0.0000 1.0
O O3 4 0.1338 0.6975 0.4424 1.0
O O4 4 0.2480 0.1956 0.4421 1.0
O O5 4 0.3607 0.5405 0.2487 1.0
] | [
[
0.58984375,
-0.260009765625,
-0.04998779296875,
-0.1500244140625,
0.22998046875,
-0.27001953125,
1.3203125,
0.04998779296875,
0.0999755859375,
0.07000732421875,
-0.300048828125,
0.360107421875,
0.2099609375,
0.05999755859375,
-0.07000732421875,
-0.16... | 504 |
mp-27490 | Te2AuCl | data_[Te8Au4Cl4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Au 2.5400 1.3500 1.0700
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1320]
_cell_length_b [12.3723]
_cell_length_c [8.8060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Te2AuCl]
_chemical_formula_sum '[Te8 Au4 Cl4]'
_cell_volume [450.1774]
_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
[
Te Te0 8 0.0000 0.3923 0.5504 1.0
Au Au1 4 0.0000 0.0858 0.2500 1.0
Cl Cl2 4 0.0000 0.1684 0.7500 1.0
] | [
[
-0.1199951171875,
0.1700439453125,
0.029998779296875,
-0.1700439453125,
-0.1600341796875,
0.1199951171875,
0.25,
-0.08001708984375,
-0.1300048828125,
-0.029998779296875,
-0.18994140625,
0.1300048828125,
0.18994140625,
-0.04998779296875,
-0.1500244140625,... | 372 |
mp-569724 | ErAgSn | data_[Er2Ag2Sn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [4.7259]
_cell_length_b [4.7259]
_cell_length_c [7.3569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ErAgSn]
_chemical_formula_sum '[Er2 Ag2 Sn2]'
_cell_volume [142.2952]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 2 0.0000 0.0000 0.2479 1.0
Ag Ag1 2 0.3333 0.6667 0.0591 1.0
Sn Sn2 2 0.3333 0.6667 0.4660 1.0
] | [
[
0.320068359375,
0.05999755859375,
-0.040008544921875,
-0.04998779296875,
-0.040008544921875,
-0.08001708984375,
0.56005859375,
-0.040008544921875,
-0.01000213623046875,
0.0999755859375,
-0.09002685546875,
0.199951171875,
0.1700439453125,
-0.09002685546875,
... | 372 |
mp-11359 | Ga2Cu | data_[Ga2Cu1]
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
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.8395]
_cell_length_b [2.8395]
_cell_length_c [5.8970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ga2Cu]
_chemical_formula_sum '[Ga2 Cu1]'
_cell_volume [47.5473]
_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
[
Ga Ga0 2 0.5000 0.5000 0.2844 1.0
Cu Cu1 1 0.0000 0.0000 0.0000 1.0
] | [
[
-0.18994140625,
-0.029998779296875,
0.04998779296875,
-0.330078125,
-0.08001708984375,
0.08001708984375,
0.27001953125,
0.08001708984375,
0.0200042724609375,
-0.0999755859375,
-0.330078125,
0.1700439453125,
0.199951171875,
-0.0999755859375,
-0.2600097656... | 308 |
mp-861624 | LiLaHg2 | data_[Li4La4Hg8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [7.4233]
_cell_length_b [7.4233]
_cell_length_c [7.4233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [LiLaHg2]
_chemical_formula_sum '[Li4 La4 Hg8]'
_cell_volume [409.0638]
_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
La La1 4 0.0000 0.0000 0.5000 1.0
Hg Hg2 8 0.2500 0.2500 0.2500 1.0
] | [
[
0.01000213623046875,
0.04998779296875,
0.18994140625,
-0.35009765625,
-0.040008544921875,
-0.07000732421875,
0.1099853515625,
0.199951171875,
-0.199951171875,
-0.0200042724609375,
-0.25,
0.330078125,
0.1600341796875,
-0.1300048828125,
-0.219970703125,
... | 372 |
mp-755529 | SbPHO5 | data_[Sb2P2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2290]
_cell_length_b [5.6492]
_cell_length_c [7.7087]
_cell_angle_alpha [109.0986]
_cell_angle_beta [105.9280]
_cell_angle_gamma [94.8480]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SbPHO5]
_chemical_formula_sum '[Sb2 P2 H2 O10]'
_cell_volume [203.0739]
_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
[
Sb Sb0 1 0.0000 0.0000 0.0000 1.0
Sb Sb1 1 0.5000 0.5000 0.5000 1.0
P P2 2 0.4248 0.1248 0.7772 1.0
H H3 2 0.0594 0.7334 0.6925 1.0
O O4 2 0.0902 0.2948 0.2512 1.0
O O5 2 0.2576 0.8198 0.1337 1.0
O O6 2 0.3068 0.1779 0.9514 1.0
O O7 2 0.3152 0.8412 0.6403 1.0
O O8 2 0.3492 0.3123 0.6773 1.0
] | [
[
-0.77001953125,
0.040008544921875,
0.1500244140625,
-0.6201171875,
0.18994140625,
-0.029998779296875,
0.05999755859375,
0.340087890625,
-0.040008544921875,
-0.1800537109375,
-0.47998046875,
0.669921875,
0.429931640625,
0.1099853515625,
-0.25,
0.44995... | 602 |
mp-23933 | AlH3 | data_[Al6H18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.4688]
_cell_length_b [4.4688]
_cell_length_c [11.8434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [AlH3]
_chemical_formula_sum '[Al6 H18]'
_cell_volume [204.8292]
_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
[
Al Al0 6 0.0000 0.0000 0.0000 1.0
H H1 18 0.0000 0.3714 0.2500 1.0
] | [
[
-0.239990234375,
-0.1700439453125,
0.05999755859375,
-0.429931640625,
-0.04998779296875,
-0.1199951171875,
0.5498046875,
0.1099853515625,
0.199951171875,
-0.199951171875,
-0.300048828125,
0.25,
0.18994140625,
0.040008544921875,
-0.25,
-0.040008544921... | 314 |
mp-7609 | SbOF | data_[Sb4O4F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.9284]
_cell_length_b [4.1574]
_cell_length_c [5.8205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SbOF]
_chemical_formula_sum '[Sb4 O4 F4]'
_cell_volume [216.0485]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0692 0.2500 0.2049 1.0
O O1 4 0.0512 0.7500 0.0908 1.0
F F2 4 0.2289 0.7500 0.5569 1.0
] | [
[
-0.300048828125,
0.1600341796875,
-0.0200042724609375,
-0.05999755859375,
0.27001953125,
0.040008544921875,
0.07000732421875,
0.1700439453125,
-0.52978515625,
0.040008544921875,
-0.25,
0.1500244140625,
0.320068359375,
-0.1400146484375,
0,
0.080017089... | 370 |
mp-1216081 | Y2Ga3Cu | data_[Y2Ga3Cu1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.3732]
_cell_length_b [4.3732]
_cell_length_c [7.2969]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Y2Ga3Cu]
_chemical_formula_sum '[Y2 Ga3 Cu1]'
_cell_volume [120.8557]
_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
[
Y Y0 1 0.3333 0.6667 0.2370 1.0
Y Y1 1 0.3333 0.6667 0.7690 1.0
Ga Ga2 1 0.0000 0.0000 0.0186 1.0
Ga Ga3 1 0.0000 0.0000 0.4592 1.0
Ga Ga4 1 0.6667 0.3333 0.5435 1.0
Cu Cu5 1 0.6667 0.3333 0.9728 1.0
] | [
[
0.5498046875,
-0.029998779296875,
-0.0999755859375,
-0.09002685546875,
-0.1099853515625,
-0.1500244140625,
1.099609375,
0,
0.1700439453125,
0.1800537109375,
-0.260009765625,
0.300048828125,
0.25,
-0.04998779296875,
-0.22998046875,
-0.1199951171875,
... | 473 |
mp-18192 | Sr3Sn5 | data_[Sr12Sn20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [10.7729]
_cell_length_b [8.6686]
_cell_length_c [11.0073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sr3Sn5]
_chemical_formula_sum '[Sr12 Sn20]'
_cell_volume [1027.9236]
_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 8 0.2028 0.5000 0.0000 1.0
Sr Sr1 4 0.0000 0.1459 0.2500 1.0
Sn Sn2 8 0.0000 0.1878 0.5532 1.0
Sn Sn3 8 0.2004 0.2081 0.7500 1.0
Sn Sn4 4 0.0000 0.4575 0.7500 1.0
] | [
[
0.25,
0.199951171875,
-0.029998779296875,
-0.239990234375,
0.09002685546875,
-0.1099853515625,
0.4599609375,
0.040008544921875,
-0.1700439453125,
0.029998779296875,
-0.1800537109375,
0.280029296875,
0.1800537109375,
-0.18994140625,
-0.320068359375,
-... | 415 |
mp-10881 | Ce3AlN | data_[Ce3Al1N1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.8680]
_cell_length_b [4.8680]
_cell_length_c [4.8680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [Ce3AlN]
_chemical_formula_sum '[Ce3 Al1 N1]'
_cell_volume [115.3610]
_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
[
Ce Ce0 3 0.0000 0.5000 0.5000 1.0
Al Al1 1 0.0000 0.0000 0.0000 1.0
N N2 1 0.5000 0.5000 0.5000 1.0
] | [
[
0.60009765625,
-0.1300048828125,
-0.1700439453125,
-0.1300048828125,
-0.05999755859375,
-0.07000732421875,
1,
-0.04998779296875,
0.1500244140625,
0.18994140625,
-0.389892578125,
0.419921875,
0.340087890625,
-0.1500244140625,
-0.320068359375,
-0.17004... | 372 |
mp-1185616 | Mn2CrSi | data_[Mn8Cr4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.8775
Cr 1.6600 1.4000 0.9400
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [5.5998]
_cell_length_b [5.5998]
_cell_length_c [5.5998]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mn2CrSi]
_chemical_formula_sum '[Mn8 Cr4 Si4]'
_cell_volume [175.5957]
_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
[
Mn Mn0 8 0.2500 0.2500 0.2500 1.0
Cr Cr1 4 0.0000 0.0000 0.5000 1.0
Si Si2 4 0.0000 0.0000 0.0000 1.0
] | [
[
-0.1600341796875,
0.2099609375,
0.08001708984375,
-0.27001953125,
-0.040008544921875,
0.199951171875,
0.340087890625,
0.22998046875,
-0.040008544921875,
0.1700439453125,
-0.300048828125,
0.239990234375,
0.340087890625,
-0.0999755859375,
-0.429931640625,
... | 372 |
mp-1218583 | Sr4Fe2CoNiO12 | data_[Sr12Fe6Co3Ni3O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.5178]
_cell_length_b [5.5178]
_cell_length_c [27.1110]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sr4Fe2CoNiO12]
_chemical_formula_sum '[Sr12 Fe6 Co3 Ni3 O36]'
_cell_volume [714.8474]
_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
[
Sr Sr0 3 0.0000 0.0000 0.0004 1.0
Sr Sr1 3 0.0000 0.0000 0.2510 1.0
Sr Sr2 3 0.0000 0.0000 0.4996 1.0
Sr Sr3 3 0.0000 0.0000 0.7491 1.0
Fe Fe4 3 0.0000 0.0000 0.1242 1.0
Fe Fe5 3 0.0000 0.0000 0.8750 1.0
Co Co6 3 0.0000 0.0000 0.6261 1.0
Ni Ni7 3 0.0000 0.0000 0.3752 1.0
O O8 9 0.0050 0.5025 0.7506 1.0
O O9 9 0.0068 0.5034 0.2509 1.0
O O10 9 0.1676 0.3352 0.8335 1.0
O O11 9 0.1719 0.3439 0.3315 1.0
] | [
[
0.409912109375,
0.08001708984375,
-0.05999755859375,
-0.47998046875,
0.3701171875,
-0.029998779296875,
0.93994140625,
0.1700439453125,
-0.18994140625,
-0.07000732421875,
-0.5498046875,
0.6298828125,
0.5498046875,
-0.280029296875,
-0.509765625,
-0.130... | 740 |
mp-1226202 | Cs2CaP2O7 | data_[Cs4Ca2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4044]
_cell_length_b [6.0125]
_cell_length_c [7.4964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6140]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cs2CaP2O7]
_chemical_formula_sum '[Cs4 Ca2 P4 O14]'
_cell_volume [415.5317]
_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 0.2215 0.0000 0.6643 1.0
Cs Cs1 2 0.2800 0.5000 0.3353 1.0
Ca Ca2 2 0.0018 0.0000 0.9998 1.0
P P3 2 0.0848 0.5000 0.7435 1.0
P P4 2 0.4239 0.0000 0.2561 1.0
O O5 4 0.0266 0.2856 0.7910 1.0
O O6 4 0.4698 0.2133 0.1893 1.0
O O7 2 0.0253 0.5000 0.4999 1.0
O O8 2 0.2496 0.5000 0.8224 1.0
O O9 2 0.2648 0.0000 0.2154 1.0
] | [
[
0.040008544921875,
0.27001953125,
0.1300048828125,
-0.31005859375,
0.029998779296875,
0.040008544921875,
-0.09002685546875,
0.1600341796875,
-0.25,
-0.1199951171875,
-0.08001708984375,
0.18994140625,
0.320068359375,
-0.219970703125,
-0.260009765625,
... | 637 |
mp-568864 | RbCrCl3 | data_[Rb8Cr8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.4690]
_cell_length_b [7.1441]
_cell_length_c [12.8220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7646]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [RbCrCl3]
_chemical_formula_sum '[Rb8 Cr8 Cl24]'
_cell_volume [1140.8468]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1635 0.4547 0.6229 1.0
Rb Rb1 4 0.1691 0.4894 0.1200 1.0
Cr Cr2 4 0.0027 0.9713 0.2503 1.0
Cr Cr3 2 0.0000 0.0081 0.0000 1.0
Cr Cr4 2 0.0000 0.9402 0.5000 1.0
Cl Cl5 4 0.0733 0.7677 0.8890 1.0
Cl Cl6 4 0.0769 0.1762 0.3894 1.0
Cl Cl7 4 0.0788 0.2396 0.8934 1.0
Cl Cl8 4 0.0858 0.7075 0.3981 1.0
Cl Cl9 4 0.1605 0.9567 0.6607 1.0
Cl Cl10 4 0.1654 0.9855 0.1583 1.0
] | [
[
0,
0.320068359375,
0.1199951171875,
-0.330078125,
0.01000213623046875,
0.0200042724609375,
-0.330078125,
0.219970703125,
-0.219970703125,
-0.1099853515625,
-0.1300048828125,
0.18994140625,
0.3798828125,
-0.239990234375,
-0.2900390625,
-0.2900390625,
... | 640 |
mp-1067236 | CdPt3 | data_[Cd2Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.8053]
_cell_length_b [7.9284]
_cell_length_c [2.8805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CdPt3]
_chemical_formula_sum '[Cd2 Pt6]'
_cell_volume [132.5817]
_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
[
Cd Cd0 2 0.0000 0.0000 0.0000 1.0
Pt Pt1 4 0.2500 0.2500 0.5000 1.0
Pt Pt2 2 0.0000 0.5000 0.0000 1.0
] | [
[
-0.7099609375,
0.3701171875,
0.219970703125,
-0.389892578125,
0.029998779296875,
0.0999755859375,
-0.320068359375,
0.260009765625,
-0.1800537109375,
0.01000213623046875,
-0.320068359375,
0.260009765625,
0.27001953125,
-0.1300048828125,
-0.199951171875,
... | 341 |
mp-1077789 | ThSiNi | data_[Th4Si4Ni4]
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_1md]
_cell_length_a [4.0758]
_cell_length_b [4.0758]
_cell_length_c [13.9937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [109]
_chemical_formula_structural [ThSiNi]
_chemical_formula_sum '[Th4 Si4 Ni4]'
_cell_volume [232.4689]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 4 0.0000 0.0000 0.7492 1.0
Si Si1 4 0.0000 0.0000 0.1683 1.0
Ni Ni2 4 0.0000 0.0000 0.3365 1.0
] | [
[
1.0595703125,
-0.449951171875,
-0.27001953125,
-0.040008544921875,
-0.040008544921875,
-0.1500244140625,
1.75,
-0.1400146484375,
0.27001953125,
0.1600341796875,
-0.52001953125,
0.3798828125,
0.219970703125,
0.0999755859375,
-0.1199951171875,
-0.18005... | 372 |
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