Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
18
| CIF
stringlengths 760
1.74k
|
|---|---|---|---|
mp_20 | mp-755568 | GaBiO3 | data_[Ga2Bi2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6416]
_cell_length_b [5.6416]
_cell_length_c [5.6416]
_cell_angle_alpha [59.3372]
_cell_angle_beta [59.3372]
_cell_angle_gamma [59.3372]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GaBiO3]
_chemical_formula_sum '[Ga2 Bi2 O6]'
_cell_volume [125.0498]
_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
[
Ga Ga0 1 0.4891 0.4891 0.4891 1
Ga Ga1 1 0.9891 0.9891 0.9891 1
Bi Bi2 1 0.2136 0.2136 0.2136 1
Bi Bi3 1 0.7136 0.7136 0.7136 1
O O4 1 0.2739 0.8176 0.6788 1
O O5 1 0.8176 0.6788 0.2739 1
O O6 1 0.6788 0.2739 0.8176 1
O O7 1 0.3176 0.7739 0.1788 1
O O8 1 0.1788 0.3176 0.7739 1
O O9 1 0.7739 0.1788 0.3176 1
] |
mp_20 | mp-1096882 | Cr3N2 | data_[Cr6N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4877]
_cell_length_b [5.4877]
_cell_length_c [5.4877]
_cell_angle_alpha [50.9508]
_cell_angle_beta [50.9508]
_cell_angle_gamma [50.9508]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cr3N2]
_chemical_formula_sum '[Cr6 N4]'
_cell_volume [91.9253]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 1 0.7500 0.4247 0.0753 1
Cr Cr1 1 0.0753 0.7500 0.4247 1
Cr Cr2 1 0.4247 0.0753 0.7500 1
Cr Cr3 1 0.5753 0.9247 0.2500 1
Cr Cr4 1 0.2500 0.5753 0.9247 1
Cr Cr5 1 0.9247 0.2500 0.5753 1
N N6 1 0.3406 0.3406 0.3406 1
N N7 1 0.8406 0.8406 0.8406 1
N N8 1 0.6594 0.6594 0.6594 1
N N9 1 0.1594 0.1594 0.1594 1
] |
mp_20 | mp-1183305 | BaSrHg2 | data_[Ba1Sr1Hg2]
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
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8372]
_cell_length_b [5.8372]
_cell_length_c [5.8372]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaSrHg2]
_chemical_formula_sum '[Ba1 Sr1 Hg2]'
_cell_volume [140.6395]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.5000 1
Sr Sr1 1 0.0000 0.0000 0.0000 1
Hg Hg2 1 0.2500 0.2500 0.2500 1
Hg Hg3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-1221656 | MnAl2Ni | data_[Mn1Al2Ni1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [2.8045]
_cell_length_b [2.8045]
_cell_length_c [6.4069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnAl2Ni]
_chemical_formula_sum '[Mn1 Al2 Ni1]'
_cell_volume [50.3919]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.5000 0.5000 0.0000 1
Al Al1 1 0.0000 0.0000 0.7359 1
Al Al2 1 0.0000 0.0000 0.2641 1
Ni Ni3 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-632286 | Sb | data_[Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.3438]
_cell_length_b [3.1646]
_cell_length_c [4.4077]
_cell_angle_alpha [88.3404]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sb]
_chemical_formula_sum '[Sb2]'
_cell_volume [60.5654]
_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 0.7500 0.0434 0.7635 1
Sb Sb1 1 0.2500 0.9566 0.2365 1
] |
mp_20 | mp-1216765 | V2Co9W | data_[V2Co9W1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
W 2.3600 1.3500 0.7667
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.7374]
_cell_length_b [6.7374]
_cell_length_c [6.7374]
_cell_angle_alpha [43.6941]
_cell_angle_beta [43.6941]
_cell_angle_gamma [43.6941]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V2Co9W]
_chemical_formula_sum '[V2 Co9 W1]'
_cell_volume [132.4750]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 1 0.7819 0.7819 0.7819 1
V V1 1 0.9997 0.9997 0.9997 1
Co Co2 1 0.2816 0.7660 0.2816 1
Co Co3 1 0.7660 0.2816 0.2816 1
Co Co4 1 0.2816 0.2816 0.7660 1
Co Co5 1 0.7184 0.2308 0.7184 1
Co Co6 1 0.2308 0.7184 0.7184 1
Co Co7 1 0.7184 0.7184 0.2308 1
Co Co8 1 0.9973 0.5025 0.5025 1
Co Co9 1 0.5025 0.5025 0.9973 1
Co Co10 1 0.5025 0.9973 0.5025 1
W W11 1 0.2193 0.2193 0.2193 1
] |
mp_20 | mp-1185750 | Mg2AgHg | data_[Mg2Ag1Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ag 1.9300 1.6000 1.0867
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8179]
_cell_length_b [4.8179]
_cell_length_c [4.8179]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg2AgHg]
_chemical_formula_sum '[Mg2 Ag1 Hg1]'
_cell_volume [79.0800]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.2500 0.2500 0.2500 1
Mg Mg1 1 0.7500 0.7500 0.7500 1
Ag Ag2 1 0.5000 0.5000 0.5000 1
Hg Hg3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1222453 | LiLa4CuO8 | data_[Li1La4Cu1O8]
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
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.0322]
_cell_length_b [7.0322]
_cell_length_c [7.5615]
_cell_angle_alpha [74.4325]
_cell_angle_beta [74.4325]
_cell_angle_gamma [31.4877]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiLa4CuO8]
_chemical_formula_sum '[Li1 La4 Cu1 O8]'
_cell_volume [187.5638]
_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 0.0000 0.0000 0.0000 1
La La1 1 0.3615 0.3615 0.3098 1
La La2 1 0.3643 0.3643 0.8268 1
La La3 1 0.6385 0.6385 0.6902 1
La La4 1 0.6357 0.6357 0.1732 1
Cu Cu5 1 0.0000 0.0000 0.5000 1
O O6 1 0.9989 0.9989 0.2593 1
O O7 1 0.0011 0.0011 0.7407 1
O O8 1 0.5000 0.5000 0.0000 1
O O9 1 0.5000 0.5000 0.5000 1
O O10 1 0.1806 0.1806 0.4085 1
O O11 1 0.1816 0.1816 0.9101 1
O O12 1 0.8194 0.8194 0.5915 1
O O13 1 0.8184 0.8184 0.0899 1
] |
mp_20 | mp-1095673 | CrCoSi | data_[Cr4Co4Si4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.6007]
_cell_length_b [5.7556]
_cell_length_c [6.7172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CrCoSi]
_chemical_formula_sum '[Cr4 Co4 Si4]'
_cell_volume [139.2071]
_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 1 0.2500 0.0261 0.3216 1
Cr Cr1 1 0.2500 0.5261 0.1784 1
Cr Cr2 1 0.7500 0.9739 0.6784 1
Cr Cr3 1 0.7500 0.4739 0.8216 1
Co Co4 1 0.2500 0.1455 0.9423 1
Co Co5 1 0.2500 0.6455 0.5577 1
Co Co6 1 0.7500 0.8545 0.0577 1
Co Co7 1 0.7500 0.3545 0.4423 1
Si Si8 1 0.2500 0.2606 0.6248 1
Si Si9 1 0.2500 0.7606 0.8752 1
Si Si10 1 0.7500 0.7394 0.3752 1
Si Si11 1 0.7500 0.2394 0.1248 1
] |
mp_20 | mp-1221275 | Na2Zn3GeAs4 | data_[Na2Zn3Ge1As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
Ge 2.0100 1.2500 0.7700
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.5829]
_cell_length_b [8.5829]
_cell_length_c [7.1790]
_cell_angle_alpha [65.5059]
_cell_angle_beta [65.5059]
_cell_angle_gamma [27.8516]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2Zn3GeAs4]
_chemical_formula_sum '[Na2 Zn3 Ge1 As4]'
_cell_volume [223.3943]
_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 0.5083 0.5083 0.4923 1
Na Na1 1 0.0042 0.0042 0.9941 1
Zn Zn2 1 0.8026 0.8026 0.5184 1
Zn Zn3 1 0.6725 0.6725 0.9786 1
Zn Zn4 1 0.1810 0.1810 0.4997 1
Ge Ge5 1 0.3134 0.3134 0.0304 1
As As6 1 0.6280 0.6280 0.6994 1
As As7 1 0.1472 0.1472 0.1901 1
As As8 1 0.3702 0.3702 0.3016 1
As As9 1 0.8667 0.8667 0.7954 1
] |
mp_20 | mp-1103567 | Zr4NiP | data_[Zr8Ni2P2]
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
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.4826]
_cell_length_b [6.4826]
_cell_length_c [5.3554]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zr4NiP]
_chemical_formula_sum '[Zr8 Ni2 P2]'
_cell_volume [225.0524]
_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 1 0.1615 0.6616 0.5000 1
Zr Zr1 1 0.8385 0.3384 0.5000 1
Zr Zr2 1 0.6616 0.8385 0.5000 1
Zr Zr3 1 0.3384 0.1615 0.5000 1
Zr Zr4 1 0.1615 0.3384 0.0000 1
Zr Zr5 1 0.8385 0.6616 0.0000 1
Zr Zr6 1 0.6616 0.1615 0.0000 1
Zr Zr7 1 0.3384 0.8385 0.0000 1
Ni Ni8 1 0.0000 0.0000 0.2500 1
Ni Ni9 1 0.0000 0.0000 0.7500 1
P P10 1 0.5000 0.5000 0.2500 1
P P11 1 0.5000 0.5000 0.7500 1
] |
mp_20 | mp-1227325 | BaSrMgTeO6 | data_[Ba1Sr1Mg1Te1O6]
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
Mg 1.3100 1.5000 0.8600
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7480]
_cell_length_b [5.7480]
_cell_length_c [5.7480]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaSrMgTeO6]
_chemical_formula_sum '[Ba1 Sr1 Mg1 Te1 O6]'
_cell_volume [134.2880]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.7500 0.7500 0.7500 1
Sr Sr1 1 0.2500 0.2500 0.2500 1
Mg Mg2 1 0.0000 0.0000 0.0000 1
Te Te3 1 0.5000 0.5000 0.5000 1
O O4 1 0.7402 0.7402 0.2598 1
O O5 1 0.2598 0.7402 0.2598 1
O O6 1 0.7402 0.2598 0.2598 1
O O7 1 0.2598 0.2598 0.7402 1
O O8 1 0.7402 0.2598 0.7402 1
O O9 1 0.2598 0.7402 0.7402 1
] |
mp_20 | mp-6732 | La2MgIrO6 | data_[La4Mg2Ir2O12]
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
Ir 2.2000 1.3500 0.7650
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7175]
_cell_length_b [5.5984]
_cell_length_c [9.7287]
_cell_angle_alpha [54.9427]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La2MgIrO6]
_chemical_formula_sum '[La4 Mg2 Ir2 O12]'
_cell_volume [254.9120]
_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 1 0.5486 0.7383 0.7508 1
La La1 1 0.0486 0.2617 0.7492 1
La La2 1 0.9514 0.7383 0.2508 1
La La3 1 0.4514 0.2617 0.2492 1
Mg Mg4 1 0.5000 0.5000 0.5000 1
Mg Mg5 1 0.0000 0.5000 0.0000 1
Ir Ir6 1 0.5000 0.0000 0.0000 1
Ir Ir7 1 0.0000 0.0000 0.5000 1
O O8 1 0.5229 0.8391 0.2481 1
O O9 1 0.0229 0.1609 0.2519 1
O O10 1 0.4771 0.1609 0.7519 1
O O11 1 0.9771 0.8391 0.7481 1
O O12 1 0.7943 0.6612 0.5470 1
O O13 1 0.2943 0.3388 0.9530 1
O O14 1 0.2057 0.3388 0.4530 1
O O15 1 0.7057 0.6612 0.0470 1
O O16 1 0.2110 0.7507 0.0472 1
O O17 1 0.7110 0.2493 0.4528 1
O O18 1 0.7890 0.2493 0.9528 1
O O19 1 0.2890 0.7507 0.5472 1
] |
mp_20 | mp-768221 | YBiO3 | data_[Y2Bi2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.1659]
_cell_length_b [6.1659]
_cell_length_c [6.1659]
_cell_angle_alpha [58.5118]
_cell_angle_beta [58.5118]
_cell_angle_gamma [58.5118]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YBiO3]
_chemical_formula_sum '[Y2 Bi2 O6]'
_cell_volume [160.1129]
_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 1 0.7765 0.7765 0.7765 1
Y Y1 1 0.2765 0.2765 0.2765 1
Bi Bi2 1 0.9902 0.9902 0.9902 1
Bi Bi3 1 0.4902 0.4902 0.4902 1
O O4 1 0.1479 0.5907 0.9163 1
O O5 1 0.0907 0.6479 0.4163 1
O O6 1 0.4163 0.0907 0.6479 1
O O7 1 0.9163 0.1479 0.5907 1
O O8 1 0.5907 0.9163 0.1479 1
O O9 1 0.6479 0.4163 0.0907 1
] |
mp_20 | mp-21419 | CeMg2 | data_[Ce2Mg4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.0989]
_cell_length_b [6.0989]
_cell_length_c [6.0989]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CeMg2]
_chemical_formula_sum '[Ce2 Mg4]'
_cell_volume [160.4128]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.0000 0.0000 0.0000 1
Ce Ce1 1 0.2500 0.2500 0.2500 1
Mg Mg2 1 0.6250 0.6250 0.6250 1
Mg Mg3 1 0.1250 0.6250 0.6250 1
Mg Mg4 1 0.6250 0.1250 0.6250 1
Mg Mg5 1 0.6250 0.6250 0.1250 1
] |
mp_20 | mp-11258 | TbAu | data_[Tb1Au1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.6221]
_cell_length_b [3.6221]
_cell_length_c [3.6221]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TbAu]
_chemical_formula_sum '[Tb1 Au1]'
_cell_volume [47.5195]
_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
[
Tb Tb0 1 0.5000 0.5000 0.5000 1
Au Au1 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-850956 | Li2Mn3Cr3O12 | data_[Li2Mn3Cr3O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.8031]
_cell_length_b [5.1171]
_cell_length_c [5.2582]
_cell_angle_alpha [70.9014]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Mn3Cr3O12]
_chemical_formula_sum '[Li2 Mn3 Cr3 O12]'
_cell_volume [223.8222]
_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 0.0000 1
Li Li1 1 0.0000 0.5000 0.0000 1
Mn Mn2 1 0.3318 0.0000 0.5000 1
Mn Mn3 1 0.6682 0.0000 0.5000 1
Mn Mn4 1 0.0000 0.0000 0.5000 1
Cr Cr5 1 0.5000 0.5000 0.5000 1
Cr Cr6 1 0.8289 0.5000 0.5000 1
Cr Cr7 1 0.1711 0.5000 0.5000 1
O O8 1 0.5000 0.7809 0.7026 1
O O9 1 0.8369 0.7689 0.7025 1
O O10 1 0.1631 0.7689 0.7025 1
O O11 1 0.3352 0.2531 0.7029 1
O O12 1 0.6648 0.2531 0.7029 1
O O13 1 0.0000 0.2712 0.6926 1
O O14 1 0.3352 0.7469 0.2971 1
O O15 1 0.6648 0.7469 0.2971 1
O O16 1 0.0000 0.7288 0.3074 1
O O17 1 0.5000 0.2191 0.2974 1
O O18 1 0.8369 0.2311 0.2975 1
O O19 1 0.1631 0.2311 0.2975 1
] |
mp_20 | mp-849731 | LiTiV2O6 | data_[Li2Ti2V4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.0246]
_cell_length_b [12.5472]
_cell_length_c [6.0251]
_cell_angle_alpha [102.8208]
_cell_angle_beta [89.9722]
_cell_angle_gamma [90.0169]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiTiV2O6]
_chemical_formula_sum '[Li2 Ti2 V4 O12]'
_cell_volume [222.9566]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.4981 0.1671 0.8342 1
Li Li1 1 0.9981 0.6671 0.8341 1
Ti Ti2 1 0.0003 0.3495 0.6312 1
Ti Ti3 1 0.5003 0.8496 0.6313 1
V V4 1 0.0005 0.9869 0.0264 1
V V5 1 0.4999 0.1624 0.3381 1
V V6 1 0.5005 0.4869 0.0264 1
V V7 1 0.9999 0.6627 0.3379 1
O O8 1 0.0008 0.4968 0.7960 1
O O9 1 0.5008 0.9968 0.7959 1
O O10 1 0.5003 0.3338 0.4338 1
O O11 1 0.0004 0.8339 0.4339 1
O O12 1 0.9999 0.1466 0.0975 1
O O13 1 0.4999 0.6467 0.0975 1
O O14 1 0.5002 0.3406 0.8736 1
O O15 1 0.0001 0.8406 0.8737 1
O O16 1 0.9998 0.1846 0.5736 1
O O17 1 0.4998 0.6846 0.5734 1
O O18 1 0.5002 0.9976 0.2338 1
O O19 1 0.0002 0.4976 0.2337 1
] |
mp_20 | mp-559847 | Ag5P(S2Cl)2 | data_[Ag5P1S4Cl2]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.4525]
_cell_length_b [6.4525]
_cell_length_c [7.4875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [121.2166]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ag5P(S2Cl)2]
_chemical_formula_sum '[Ag5 P1 S4 Cl2]'
_cell_volume [266.6080]
_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
[
Ag Ag0 1 0.3201 0.9382 0.7813 1
Ag Ag1 1 0.5953 0.5953 0.5000 1
Ag Ag2 1 0.3201 0.9382 0.2187 1
Ag Ag3 1 0.9382 0.3201 0.2187 1
Ag Ag4 1 0.9382 0.3201 0.7813 1
P P5 1 0.5389 0.5389 0.0000 1
S S6 1 0.3500 0.3500 0.7722 1
S S7 1 0.3500 0.3500 0.2278 1
S S8 1 0.8853 0.5893 0.0000 1
S S9 1 0.5893 0.8853 0.0000 1
Cl Cl10 1 0.7120 0.0565 0.5000 1
Cl Cl11 1 0.0565 0.7120 0.5000 1
] |
mp_20 | mp-1106203 | Ce(Tl3Te2)3 | data_[Ce1Tl9Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.0755]
_cell_length_b [9.0755]
_cell_length_c [9.3721]
_cell_angle_alpha [118.9586]
_cell_angle_beta [118.9586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ce(Tl3Te2)3]
_chemical_formula_sum '[Ce1 Tl9 Te6]'
_cell_volume [562.5782]
_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 1 0.0000 0.0000 0.0000 1
Tl Tl1 1 0.5000 0.5000 0.0000 1
Tl Tl2 1 0.7960 0.3146 0.3143 1
Tl Tl3 1 0.5183 0.9997 0.3143 1
Tl Tl4 1 0.9997 0.7960 0.3143 1
Tl Tl5 1 0.3146 0.5183 0.3143 1
Tl Tl6 1 0.2040 0.6854 0.6857 1
Tl Tl7 1 0.4817 0.0003 0.6857 1
Tl Tl8 1 0.0003 0.2040 0.6857 1
Tl Tl9 1 0.6854 0.4817 0.6857 1
Te Te10 1 0.2374 0.2374 0.4747 1
Te Te11 1 0.7626 0.7626 0.5253 1
Te Te12 1 0.8485 0.3250 0.0000 1
Te Te13 1 0.1515 0.6750 0.0000 1
Te Te14 1 0.6750 0.8485 0.0000 1
Te Te15 1 0.3250 0.1515 0.0000 1
] |
mp_20 | mp-754382 | He | data_[He1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
He 4.16 1.4 0.0000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [2.7154]
_cell_length_b [2.7154]
_cell_length_c [2.4712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [He]
_chemical_formula_sum '[He1]'
_cell_volume [15.7806]
_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
[
He He0 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-560262 | Zn(InS2)2 | data_[Zn2In4S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.9248]
_cell_length_b [3.9248]
_cell_length_c [25.3096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Zn(InS2)2]
_chemical_formula_sum '[Zn2 In4 S8]'
_cell_volume [337.6301]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.9119 1
Zn Zn1 1 0.0000 0.0000 0.4119 1
In In2 1 0.6667 0.3333 0.5974 1
In In3 1 0.3333 0.6667 0.0974 1
In In4 1 0.3333 0.6667 0.7556 1
In In5 1 0.6667 0.3333 0.2556 1
S S6 1 0.3333 0.6667 0.9317 1
S S7 1 0.6667 0.3333 0.4317 1
S S8 1 0.6667 0.3333 0.6944 1
S S9 1 0.0000 0.0000 0.8051 1
S S10 1 0.0000 0.0000 0.0545 1
S S11 1 0.3333 0.6667 0.1944 1
S S12 1 0.0000 0.0000 0.3051 1
S S13 1 0.0000 0.0000 0.5545 1
] |
mp_20 | mp-21521 | Cs2PbO3 | data_[Cs4Pb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.0204]
_cell_length_b [7.0204]
_cell_length_c [6.2116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [111.5023]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2PbO3]
_chemical_formula_sum '[Cs4 Pb2 O6]'
_cell_volume [284.8351]
_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 1 0.8079 0.4826 0.2540 1
Cs Cs1 1 0.5174 0.1921 0.7540 1
Cs Cs2 1 0.1921 0.5174 0.7540 1
Cs Cs3 1 0.4826 0.8079 0.2540 1
Pb Pb4 1 0.9122 0.9122 0.7348 1
Pb Pb5 1 0.0878 0.0878 0.2348 1
O O6 1 0.6519 0.6519 0.6904 1
O O7 1 0.3481 0.3481 0.1904 1
O O8 1 0.1091 0.8614 0.9919 1
O O9 1 0.8909 0.1386 0.4919 1
O O10 1 0.8614 0.1091 0.9919 1
O O11 1 0.1386 0.8909 0.4919 1
] |
mp_20 | mp-1018020 | NiAgSe2 | data_[Ni1Ag1Se2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ag 1.9300 1.6000 1.0867
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.2326]
_cell_length_b [7.2326]
_cell_length_c [7.2326]
_cell_angle_alpha [29.1596]
_cell_angle_beta [29.1596]
_cell_angle_gamma [29.1596]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NiAgSe2]
_chemical_formula_sum '[Ni1 Ag1 Se2]'
_cell_volume [79.4638]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 1 0.9971 0.9971 0.9971 1
Ag Ag1 1 0.1489 0.1489 0.1489 1
Se Se2 1 0.2723 0.2723 0.2723 1
Se Se3 1 0.7256 0.7256 0.7256 1
] |
mp_20 | mp-570558 | Rb2NbCl6 | data_[Rb2Nb1Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Nb 1.6000 1.4500 0.8200
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.2552]
_cell_length_b [7.2552]
_cell_length_c [7.2552]
_cell_angle_alpha [118.9784]
_cell_angle_beta [118.9784]
_cell_angle_gamma [91.7787]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb2NbCl6]
_chemical_formula_sum '[Rb2 Nb1 Cl6]'
_cell_volume [274.0650]
_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
[
Rb Rb0 1 0.7500 0.2500 0.5000 1
Rb Rb1 1 0.2500 0.7500 0.5000 1
Nb Nb2 1 0.0000 0.0000 0.0000 1
Cl Cl3 1 0.2408 0.2408 0.0000 1
Cl Cl4 1 0.7592 0.7592 0.0000 1
Cl Cl5 1 0.7653 0.2347 0.0000 1
Cl Cl6 1 0.7653 0.7653 0.5306 1
Cl Cl7 1 0.2347 0.7653 0.0000 1
Cl Cl8 1 0.2347 0.2347 0.4694 1
] |
mp_20 | mp-1227213 | Ce4UC10 | data_[Ce4U1C10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
U 1.3800 1.7500 0.9913
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.7315]
_cell_length_b [6.2303]
_cell_length_c [9.9574]
_cell_angle_alpha [108.2308]
_cell_angle_beta [100.7996]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ce4UC10]
_chemical_formula_sum '[Ce4 U1 C10]'
_cell_volume [215.5536]
_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 1 0.5964 0.5964 0.1928 1
Ce Ce1 1 0.1950 0.1950 0.3900 1
Ce Ce2 1 0.8050 0.8050 0.6100 1
Ce Ce3 1 0.4036 0.4036 0.8072 1
U U4 1 0.0000 0.0000 0.0000 1
C C5 1 0.4058 0.7982 0.8117 1
C C6 1 0.2006 0.5964 0.4013 1
C C7 1 0.0000 0.3911 0.0000 1
C C8 1 0.7994 0.1951 0.5987 1
C C9 1 0.5942 0.9865 0.1883 1
C C10 1 0.7994 0.4036 0.5987 1
C C11 1 0.5942 0.2018 0.1883 1
C C12 1 0.4058 0.0135 0.8117 1
C C13 1 0.2006 0.8049 0.4013 1
C C14 1 0.0000 0.6089 0.0000 1
] |
mp_20 | mvc-16572 | CaMoO3 | data_[Ca4Mo4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5048]
_cell_length_b [5.7303]
_cell_length_c [7.9862]
_cell_angle_alpha [89.8029]
_cell_angle_beta [89.8901]
_cell_angle_gamma [89.2728]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaMoO3]
_chemical_formula_sum '[Ca4 Mo4 O12]'
_cell_volume [251.8959]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0099 0.0482 0.7517 1
Ca Ca1 1 0.5138 0.4442 0.2494 1
Ca Ca2 1 0.4862 0.5558 0.7506 1
Ca Ca3 1 0.9901 0.9518 0.2483 1
Mo Mo4 1 0.5000 0.0000 0.0000 1
Mo Mo5 1 0.0000 0.5000 0.0000 1
Mo Mo6 1 0.0000 0.5000 0.5000 1
Mo Mo7 1 0.5000 0.0000 0.5000 1
O O8 1 0.2885 0.3097 0.5478 1
O O9 1 0.8101 0.2090 0.4432 1
O O10 1 0.1934 0.7938 0.9476 1
O O11 1 0.6985 0.6999 0.0561 1
O O12 1 0.7115 0.6903 0.4522 1
O O13 1 0.1899 0.7910 0.5568 1
O O14 1 0.8066 0.2062 0.0524 1
O O15 1 0.3015 0.3001 0.9439 1
O O16 1 0.8980 0.4583 0.7447 1
O O17 1 0.3984 0.0399 0.2430 1
O O18 1 0.6016 0.9601 0.7570 1
O O19 1 0.1020 0.5417 0.2553 1
] |
mp_20 | mp-864657 | HoI3 | data_[Ho2I6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [11.7571]
_cell_length_b [11.7571]
_cell_length_c [3.9781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HoI3]
_chemical_formula_sum '[Ho2 I6]'
_cell_volume [476.2125]
_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
[
Ho Ho0 1 0.3333 0.6667 0.7500 1
Ho Ho1 1 0.6667 0.3333 0.2500 1
I I2 1 0.2199 0.4398 0.2500 1
I I3 1 0.5602 0.7801 0.2500 1
I I4 1 0.2199 0.7801 0.2500 1
I I5 1 0.7801 0.5602 0.7500 1
I I6 1 0.4398 0.2199 0.7500 1
I I7 1 0.7801 0.2199 0.7500 1
] |
mp_20 | mp-865730 | TiZnAu2 | data_[Ti1Zn1Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Zn 1.6500 1.3500 0.8800
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.5587]
_cell_length_b [4.5587]
_cell_length_c [4.5587]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiZnAu2]
_chemical_formula_sum '[Ti1 Zn1 Au2]'
_cell_volume [66.9895]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.5000 0.5000 0.5000 1
Zn Zn1 1 0.0000 0.0000 0.0000 1
Au Au2 1 0.2500 0.2500 0.2500 1
Au Au3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-1177618 | Li3MnCr3O8 | data_[Li3Mn1Cr3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [10.3210]
_cell_length_b [10.3210]
_cell_length_c [14.6093]
_cell_angle_alpha [19.3259]
_cell_angle_beta [19.3259]
_cell_angle_gamma [33.3094]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3MnCr3O8]
_chemical_formula_sum '[Li3 Mn1 Cr3 O8]'
_cell_volume [147.6066]
_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 0.0000 0.5000 0.5000 1
Li Li1 1 0.5000 0.0000 0.5000 1
Li Li2 1 0.5000 0.5000 0.5000 1
Mn Mn3 1 0.0000 1.0000 0.0000 1
Cr Cr4 1 0.0000 0.5000 0.0000 1
Cr Cr5 1 0.5000 0.0000 0.0000 1
Cr Cr6 1 0.5000 0.5000 0.0000 1
O O7 1 1.0000 1.0000 0.2592 1
O O8 1 1.0000 0.5225 0.2467 1
O O9 1 0.5225 1.0000 0.2467 1
O O10 1 0.0000 0.0000 0.7408 1
O O11 1 0.4775 0.4775 0.2918 1
O O12 1 0.0000 0.4775 0.7533 1
O O13 1 0.4775 0.0000 0.7533 1
O O14 1 0.5225 0.5225 0.7082 1
] |
mp_20 | mp-1211294 | La3NbSb5 | data_[La6Nb2Sb10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.5741]
_cell_length_b [9.5741]
_cell_length_c [6.3249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La3NbSb5]
_chemical_formula_sum '[La6 Nb2 Sb10]'
_cell_volume [502.0822]
_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 1 0.6190 0.0000 0.7500 1
La La1 1 0.3810 0.0000 0.2500 1
La La2 1 0.0000 0.6190 0.7500 1
La La3 1 0.0000 0.3810 0.2500 1
La La4 1 0.3810 0.3810 0.7500 1
La La5 1 0.6190 0.6190 0.2500 1
Nb Nb6 1 0.0000 0.0000 0.5000 1
Nb Nb7 1 0.0000 0.0000 0.0000 1
Sb Sb8 1 0.2558 0.0000 0.7500 1
Sb Sb9 1 0.7442 0.0000 0.2500 1
Sb Sb10 1 0.0000 0.2558 0.7500 1
Sb Sb11 1 0.0000 0.7442 0.2500 1
Sb Sb12 1 0.7442 0.7442 0.7500 1
Sb Sb13 1 0.2558 0.2558 0.2500 1
Sb Sb14 1 0.3333 0.6667 0.5000 1
Sb Sb15 1 0.6667 0.3333 0.5000 1
Sb Sb16 1 0.6667 0.3333 0.0000 1
Sb Sb17 1 0.3333 0.6667 0.0000 1
] |
mp_20 | mp-37045 | Ce2SmS4 | data_[Ce4Sm2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Sm 1.1700 1.8500 1.2290
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.3878]
_cell_length_b [7.3878]
_cell_length_c [7.3878]
_cell_angle_alpha [109.6974]
_cell_angle_beta [109.6974]
_cell_angle_gamma [109.0198]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ce2SmS4]
_chemical_formula_sum '[Ce4 Sm2 S8]'
_cell_volume [310.3880]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 1 0.8750 0.4991 0.1241 1
Ce Ce1 1 0.2491 0.1250 0.6241 1
Ce Ce2 1 0.3750 0.7509 0.8759 1
Ce Ce3 1 0.5009 0.6250 0.3759 1
Sm Sm4 1 0.7500 0.2500 0.5000 1
Sm Sm5 1 0.0000 0.0000 0.0000 1
S S6 1 0.6287 0.0277 0.7505 1
S S7 1 0.6282 0.5273 0.7495 1
S S8 1 0.7777 0.8787 0.2505 1
S S9 1 0.9723 0.7227 0.6009 1
S S10 1 0.2773 0.8782 0.2495 1
S S11 1 0.1213 0.3718 0.8991 1
S S12 1 0.1218 0.3713 0.3991 1
S S13 1 0.4727 0.2223 0.1009 1
] |
mp_20 | mp-753776 | Li4SbS4 | data_[Li8Sb2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.8902]
_cell_length_b [6.8902]
_cell_length_c [8.0018]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [97.9796]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4SbS4]
_chemical_formula_sum '[Li8 Sb2 S8]'
_cell_volume [376.2071]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.8426 0.1574 0.5000 1
Li Li1 1 0.8426 0.1574 0.0000 1
Li Li2 1 0.4176 0.1152 0.7500 1
Li Li3 1 0.8848 0.5824 0.2500 1
Li Li4 1 0.5824 0.8848 0.2500 1
Li Li5 1 0.1152 0.4176 0.7500 1
Li Li6 1 0.1574 0.8426 0.0000 1
Li Li7 1 0.1574 0.8426 0.5000 1
Sb Sb8 1 0.6464 0.6464 0.7500 1
Sb Sb9 1 0.3536 0.3536 0.2500 1
S S10 1 0.6922 0.2497 0.2500 1
S S11 1 0.7503 0.3078 0.7500 1
S S12 1 0.7964 0.7964 0.0092 1
S S13 1 0.2036 0.2036 0.5091 1
S S14 1 0.7964 0.7964 0.4909 1
S S15 1 0.2036 0.2036 0.9909 1
S S16 1 0.3078 0.7503 0.7500 1
S S17 1 0.2497 0.6922 0.2500 1
] |
mp_20 | mp-1668 | YbAu2 | data_[Yb1Au2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Yb 1.1000 1.7500 1.0840
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2609]
_cell_length_b [5.2609]
_cell_length_c [5.2609]
_cell_angle_alpha [138.2435]
_cell_angle_beta [138.2435]
_cell_angle_gamma [60.5303]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YbAu2]
_chemical_formula_sum '[Yb1 Au2]'
_cell_volume [63.8917]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Yb Yb0 1 0.0000 0.0000 0.0000 1
Au Au1 1 0.6647 0.6647 0.0000 1
Au Au2 1 0.3353 0.3353 0.0000 1
] |
mp_20 | mp-867270 | Be2CoPt | data_[Be2Co1Pt1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Co 1.8800 1.3500 0.7683
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.8557]
_cell_length_b [3.8557]
_cell_length_c [3.8557]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Be2CoPt]
_chemical_formula_sum '[Be2 Co1 Pt1]'
_cell_volume [40.5309]
_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 1 0.2500 0.2500 0.2500 1
Be Be1 1 0.7500 0.7500 0.7500 1
Co Co2 1 0.5000 0.5000 0.5000 1
Pt Pt3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-16180 | Na6S2O9 | data_[Na6S2O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.9177]
_cell_length_b [6.9177]
_cell_length_c [6.9177]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na6S2O9]
_chemical_formula_sum '[Na6 S2 O9]'
_cell_volume [234.0786]
_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 0.7643 0.2357 0.2357 1
Na Na1 1 0.2357 0.7643 0.2357 1
Na Na2 1 0.7643 0.2357 0.7643 1
Na Na3 1 0.2357 0.2357 0.7643 1
Na Na4 1 0.7643 0.7643 0.2357 1
Na Na5 1 0.2357 0.7643 0.7643 1
S S6 1 0.2500 0.2500 0.2500 1
S S7 1 0.7500 0.7500 0.7500 1
O O8 1 0.0000 0.0000 0.0000 1
O O9 1 0.3382 0.3382 0.9854 1
O O10 1 0.6618 0.0146 0.6618 1
O O11 1 0.6618 0.6618 0.6618 1
O O12 1 0.0146 0.6618 0.6618 1
O O13 1 0.9854 0.3382 0.3382 1
O O14 1 0.3382 0.9854 0.3382 1
O O15 1 0.3382 0.3382 0.3382 1
O O16 1 0.6618 0.6618 0.0146 1
] |
mp_20 | mp-1094439 | MgZn2 | data_[Mg2Zn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.5491]
_cell_length_b [7.5491]
_cell_length_c [4.6424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [157.4335]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgZn2]
_chemical_formula_sum '[Mg2 Zn4]'
_cell_volume [101.5296]
_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
[
Mg Mg0 1 0.4384 0.5616 0.2500 1
Mg Mg1 1 0.5616 0.4384 0.7500 1
Zn Zn2 1 0.1173 0.8827 0.2500 1
Zn Zn3 1 0.7724 0.2276 0.2500 1
Zn Zn4 1 0.2276 0.7724 0.7500 1
Zn Zn5 1 0.8827 0.1173 0.7500 1
] |
mp_20 | mp-30354 | ScAg4 | data_[Sc1Ag4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ag 1.9300 1.6000 1.0867
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1579]
_cell_length_b [5.1579]
_cell_length_c [5.1579]
_cell_angle_alpha [99.1728]
_cell_angle_beta [99.1728]
_cell_angle_gamma [132.9356]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ScAg4]
_chemical_formula_sum '[Sc1 Ag4]'
_cell_volume [92.1076]
_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
[
Sc Sc0 1 0.0000 0.0000 0.0000 1
Ag Ag1 1 0.7999 0.5996 0.3995 1
Ag Ag2 1 0.4004 0.7999 0.2003 1
Ag Ag3 1 0.5996 0.2001 0.7997 1
Ag Ag4 1 0.2001 0.4004 0.6005 1
] |
mp_20 | mp-1080622 | KRhF6 | data_[K1Rh1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rh 2.2800 1.3500 0.7450
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9834]
_cell_length_b [4.9834]
_cell_length_c [4.9834]
_cell_angle_alpha [97.9228]
_cell_angle_beta [97.9228]
_cell_angle_gamma [97.9227]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KRhF6]
_chemical_formula_sum '[K1 Rh1 F6]'
_cell_volume [119.8490]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.5000 0.5000 0.5000 1
Rh Rh1 1 0.0000 0.0000 0.0000 1
F F2 1 0.6829 0.0753 0.7802 1
F F3 1 0.7802 0.6829 0.0753 1
F F4 1 0.0753 0.7802 0.6829 1
F F5 1 0.3171 0.9247 0.2198 1
F F6 1 0.2198 0.3171 0.9247 1
F F7 1 0.9247 0.2198 0.3171 1
] |
mp_20 | mp-30349 | Li2AgPb | data_[Li2Ag1Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.7873]
_cell_length_b [4.7873]
_cell_length_c [4.7873]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2AgPb]
_chemical_formula_sum '[Li2 Ag1 Pb1]'
_cell_volume [77.5835]
_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 0.2500 0.2500 0.2500 1
Li Li1 1 0.5000 0.5000 0.5000 1
Ag Ag2 1 0.7500 0.7500 0.7500 1
Pb Pb3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1221781 | MnInCuTe3 | data_[Mn1In1Cu1Te3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4775]
_cell_length_b [6.2718]
_cell_length_c [7.7037]
_cell_angle_alpha [65.9792]
_cell_angle_beta [73.1058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnInCuTe3]
_chemical_formula_sum '[Mn1 In1 Cu1 Te3]'
_cell_volume [187.3303]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.3369 0.3364 0.3263 1
In In1 1 0.6646 0.6751 0.6709 1
Cu Cu2 1 0.9988 0.9908 0.0024 1
Te Te3 1 0.4932 0.7678 0.0137 1
Te Te4 1 0.8454 0.0965 0.3091 1
Te Te5 1 0.1612 0.3834 0.6776 1
] |
mp_20 | mp-866153 | TiAlRh2 | data_[Ti1Al1Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.3334]
_cell_length_b [4.3334]
_cell_length_c [4.3334]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiAlRh2]
_chemical_formula_sum '[Ti1 Al1 Rh2]'
_cell_volume [57.5392]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.5000 0.5000 0.5000 1
Rh Rh2 1 0.2500 0.2500 0.2500 1
Rh Rh3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-776323 | Li2V5NiO12 | data_[Li2V5Ni1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.9417]
_cell_length_b [6.9417]
_cell_length_c [5.6012]
_cell_angle_alpha [72.3161]
_cell_angle_beta [72.3161]
_cell_angle_gamma [76.6604]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2V5NiO12]
_chemical_formula_sum '[Li2 V5 Ni1 O12]'
_cell_volume [242.1372]
_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 0.7302 0.2698 0.0000 1
Li Li1 1 0.2718 0.7282 0.5000 1
V V2 1 0.9150 0.0850 0.5000 1
V V3 1 0.8352 0.6186 0.4532 1
V V4 1 0.6182 0.8088 0.9911 1
V V5 1 0.3814 0.1648 0.5468 1
V V6 1 0.1912 0.3818 0.0089 1
Ni Ni7 1 0.0874 0.9126 0.0000 1
O O8 1 0.0059 0.8152 0.3973 1
O O9 1 0.9048 0.3333 0.5613 1
O O10 1 0.7993 0.9794 0.8962 1
O O11 1 0.5838 0.7002 0.3257 1
O O12 1 0.6667 0.0952 0.4387 1
O O13 1 0.6886 0.6185 0.8281 1
O O14 1 0.2998 0.4162 0.6743 1
O O15 1 0.3882 0.9546 0.9387 1
O O16 1 0.3815 0.3114 0.1719 1
O O17 1 0.1848 0.9941 0.6027 1
O O18 1 0.0454 0.6118 0.0613 1
O O19 1 0.0206 0.2007 0.1038 1
] |
mp_20 | mp-1220006 | Pr(InCu)6 | data_[Pr1In6Cu6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
In 1.7800 1.5500 0.9400
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.1302]
_cell_length_b [7.1302]
_cell_length_c [7.1302]
_cell_angle_alpha [133.8061]
_cell_angle_beta [99.2364]
_cell_angle_gamma [98.4688]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pr(InCu)6]
_chemical_formula_sum '[Pr1 In6 Cu6]'
_cell_volume [240.6308]
_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
In In1 1 0.6607 0.0000 0.6607 1
In In2 1 0.3393 0.0000 0.3393 1
In In3 1 0.6556 0.6556 0.0000 1
In In4 1 0.3444 0.3444 0.0000 1
In In5 1 0.1878 0.6878 0.5000 1
In In6 1 0.8122 0.3122 0.5000 1
Cu Cu7 1 0.0000 0.0000 0.5000 1
Cu Cu8 1 0.0000 0.5000 0.0000 1
Cu Cu9 1 0.5000 0.5000 0.5000 1
Cu Cu10 1 0.5000 0.0000 0.0000 1
Cu Cu11 1 0.2371 0.5000 0.7371 1
Cu Cu12 1 0.7629 0.5000 0.2629 1
] |
mp_20 | mvc-15272 | Ca2CoN2 | data_[Ca4Co2N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Co 1.8800 1.3500 0.7683
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9375]
_cell_length_b [5.9375]
_cell_length_c [6.7112]
_cell_angle_alpha [61.1596]
_cell_angle_beta [61.1596]
_cell_angle_gamma [49.2486]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca2CoN2]
_chemical_formula_sum '[Ca4 Co2 N4]'
_cell_volume [151.9166]
_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 1 0.3184 0.3184 0.6004 1
Ca Ca1 1 0.6816 0.6816 0.3996 1
Ca Ca2 1 0.9583 0.9583 0.7726 1
Ca Ca3 1 0.0417 0.0417 0.2274 1
Co Co4 1 0.6235 0.6235 0.8773 1
Co Co5 1 0.3765 0.3765 0.1227 1
N N6 1 0.8111 0.8111 0.6159 1
N N7 1 0.1889 0.1889 0.3841 1
N N8 1 0.5211 0.5211 0.1970 1
N N9 1 0.4789 0.4789 0.8030 1
] |
mp_20 | mp-1190311 | NaH2(SO2)2 | data_[Na2H4S4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.2114]
_cell_length_b [8.2114]
_cell_length_c [5.4721]
_cell_angle_alpha [75.7877]
_cell_angle_beta [75.7877]
_cell_angle_gamma [46.5443]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaH2(SO2)2]
_chemical_formula_sum '[Na2 H4 S4 O8]'
_cell_volume [258.0930]
_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 1 0.6885 0.8503 0.9822 1
Na Na1 1 0.1497 0.3115 0.0178 1
H H2 1 0.6626 0.5196 0.2412 1
H H3 1 0.4804 0.3374 0.7588 1
H H4 1 0.6843 0.5229 0.9464 1
H H5 1 0.4771 0.3157 0.0536 1
S S6 1 0.0255 0.0227 0.6545 1
S S7 1 0.9773 0.9745 0.3455 1
S S8 1 0.3648 0.9034 0.5821 1
S S9 1 0.0966 0.6352 0.4179 1
O O10 1 0.5278 0.6554 0.6142 1
O O11 1 0.3446 0.4722 0.3858 1
O O12 1 0.3587 0.9995 0.7814 1
O O13 1 0.0005 0.6413 0.2186 1
O O14 1 0.3831 0.9996 0.3238 1
O O15 1 0.0004 0.6169 0.6762 1
O O16 1 0.7589 0.4997 0.0829 1
O O17 1 0.5003 0.2411 0.9171 1
] |
mp_20 | mp-1070844 | ThPt2 | data_[Th2Pt4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Th 1.3000 1.8000 1.0800
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.8462]
_cell_length_b [7.8462]
_cell_length_c [7.8462]
_cell_angle_alpha [148.9404]
_cell_angle_beta [148.9404]
_cell_angle_gamma [44.4991]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ThPt2]
_chemical_formula_sum '[Th2 Pt4]'
_cell_volume [128.1924]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Th Th0 1 0.6560 0.6560 0.0000 1
Th Th1 1 0.3440 0.3440 0.0000 1
Pt Pt2 1 0.0000 0.5000 0.5000 1
Pt Pt3 1 0.5000 0.0000 0.5000 1
Pt Pt4 1 0.8634 0.8634 0.0000 1
Pt Pt5 1 0.1366 0.1366 0.0000 1
] |
mp_20 | mp-30244 | Mg2H2O3 | data_[Mg2H2O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
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 [3.0996]
_cell_length_b [3.0996]
_cell_length_c [7.5370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg2H2O3]
_chemical_formula_sum '[Mg2 H2 O3]'
_cell_volume [62.7114]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.3333 0.6667 0.1629 1
Mg Mg1 1 0.6667 0.3333 0.8371 1
H H2 1 0.3333 0.6667 0.5688 1
H H3 1 0.6667 0.3333 0.4312 1
O O4 1 0.3333 0.6667 0.6973 1
O O5 1 0.6667 0.3333 0.3027 1
O O6 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1189549 | LiH2N | data_[Li4H8N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8652]
_cell_length_b [4.8652]
_cell_length_c [6.3642]
_cell_angle_alpha [112.2756]
_cell_angle_beta [112.2756]
_cell_angle_gamma [90.4751]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiH2N]
_chemical_formula_sum '[Li4 H8 N4]'
_cell_volume [126.9457]
_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 1 0.9925 0.7425 0.4851 1
Li Li1 1 0.7575 0.5075 0.0149 1
Li Li2 1 0.0075 0.2575 0.5149 1
Li Li3 1 0.2425 0.4925 0.9851 1
H H4 1 0.5989 0.0149 0.1684 1
H H5 1 0.0695 0.1536 0.1684 1
H H6 1 0.3464 0.4305 0.3316 1
H H7 1 0.4851 0.9011 0.3316 1
H H8 1 0.4011 0.9851 0.8316 1
H H9 1 0.9305 0.8464 0.8316 1
H H10 1 0.6536 0.5695 0.6684 1
H H11 1 0.5149 0.0989 0.6684 1
N N12 1 0.6355 0.8645 0.2500 1
N N13 1 0.1145 0.3855 0.2500 1
N N14 1 0.3645 0.1355 0.7500 1
N N15 1 0.8855 0.6145 0.7500 1
] |
mp_20 | mp-541150 | BaMn4O8 | data_[Ba1Mn4O8]
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 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.0943]
_cell_length_b [7.0943]
_cell_length_c [7.0943]
_cell_angle_alpha [92.8507]
_cell_angle_beta [92.8507]
_cell_angle_gamma [154.2280]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaMn4O8]
_chemical_formula_sum '[Ba1 Mn4 O8]'
_cell_volume [151.3328]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.5000 0.5000 0.0000 1
Mn Mn1 1 0.3492 0.8355 0.1847 1
Mn Mn2 1 0.6508 0.1645 0.8153 1
Mn Mn3 1 0.8355 0.6508 0.4863 1
Mn Mn4 1 0.1645 0.3492 0.5137 1
O O5 1 0.5424 0.8297 0.3721 1
O O6 1 0.4576 0.1703 0.6279 1
O O7 1 0.1703 0.5424 0.7127 1
O O8 1 0.8297 0.4576 0.2873 1
O O9 1 0.1510 0.8064 0.9573 1
O O10 1 0.8064 0.8490 0.6554 1
O O11 1 0.8490 0.1936 0.0427 1
O O12 1 0.1936 0.1510 0.3446 1
] |
mp_20 | mp-1220096 | NdTiFe11C | data_[Nd1Ti1Fe11C1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9547]
_cell_length_b [6.5300]
_cell_length_c [6.5300]
_cell_angle_alpha [97.9840]
_cell_angle_beta [112.2953]
_cell_angle_gamma [67.7047]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NdTiFe11C]
_chemical_formula_sum '[Nd1 Ti1 Fe11 C1]'
_cell_volume [180.8587]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.0067 0.9933 0.0067 1
Ti Ti1 1 0.6335 0.3665 0.6335 1
Fe Fe2 1 0.7249 0.7751 0.2249 1
Fe Fe3 1 0.2769 0.2231 0.7769 1
Fe Fe4 1 0.4978 0.7808 0.7764 1
Fe Fe5 1 0.4978 0.2236 0.2192 1
Fe Fe6 1 0.5001 0.9975 0.4990 1
Fe Fe7 1 0.0014 0.9975 0.4990 1
Fe Fe8 1 0.5001 0.5010 0.0025 1
Fe Fe9 1 0.0014 0.5010 0.0025 1
Fe Fe10 1 0.3584 0.6416 0.3584 1
Fe Fe11 1 0.9998 0.3603 0.3598 1
Fe Fe12 1 0.9998 0.6402 0.6397 1
C C13 1 0.5015 0.9985 0.0015 1
] |
mp_20 | mp-9676 | K2NaGaAs2 | data_[K4Na2Ga2As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Ga 1.8100 1.3000 0.7600
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.9104]
_cell_length_b [8.9104]
_cell_length_c [8.9104]
_cell_angle_alpha [136.1459]
_cell_angle_beta [135.1282]
_cell_angle_gamma [64.5455]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2NaGaAs2]
_chemical_formula_sum '[K4 Na2 Ga2 As4]'
_cell_volume [340.9881]
_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
[
K K0 1 0.0822 0.3271 0.7551 1
K K1 1 0.5719 0.8271 0.7449 1
K K2 1 0.4281 0.1729 0.2551 1
K K3 1 0.9178 0.6729 0.2449 1
Na Na4 1 0.5000 0.7500 0.2500 1
Na Na5 1 0.5000 0.2500 0.7500 1
Ga Ga6 1 0.0000 0.2500 0.2500 1
Ga Ga7 1 0.0000 0.7500 0.7500 1
As As8 1 0.2969 0.5948 0.7021 1
As As9 1 0.7031 0.4052 0.2979 1
As As10 1 0.1073 0.9052 0.2021 1
As As11 1 0.8927 0.0948 0.7979 1
] |
mp_20 | mp-1224007 | K2NaMo(OF)3 | data_[K2Na1Mo1O3F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Mo 2.1600 1.4500 0.7750
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 [6.1121]
_cell_length_b [6.0525]
_cell_length_c [6.0151]
_cell_angle_alpha [60.8594]
_cell_angle_beta [59.8728]
_cell_angle_gamma [59.2678]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2NaMo(OF)3]
_chemical_formula_sum '[K2 Na1 Mo1 O3 F3]'
_cell_volume [157.2856]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.7593 0.7593 0.7407 1
K K1 1 0.2593 0.2593 0.2407 1
Na Na2 1 0.5035 0.5035 0.4965 1
Mo Mo3 1 0.0208 0.0208 0.9792 1
O O4 1 0.1952 0.7672 0.8048 1
O O5 1 0.2255 0.2255 0.7745 1
O O6 1 0.7672 0.1952 0.2328 1
F F7 1 0.2382 0.7673 0.2327 1
F F8 1 0.7637 0.7637 0.2363 1
F F9 1 0.7673 0.2382 0.7618 1
] |
mp_20 | mp-1293376 | FeRe(PbO3)2 | data_[Fe1Re1Pb2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Re 1.9000 1.3500 0.7125
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6846]
_cell_length_b [5.6881]
_cell_length_c [5.6885]
_cell_angle_alpha [60.0804]
_cell_angle_beta [60.1150]
_cell_angle_gamma [90.1547]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeRe(PbO3)2]
_chemical_formula_sum '[Fe1 Re1 Pb2 O6]'
_cell_volume [130.2704]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.5101 0.5098 0.9800 1
Re Re1 1 0.0043 0.0044 0.9913 1
Pb Pb2 1 0.2772 0.7779 0.4453 1
Pb Pb3 1 0.7779 0.2770 0.4452 1
O O4 1 0.2509 0.2291 0.0097 1
O O5 1 0.7392 0.7612 0.0100 1
O O6 1 0.7611 0.2506 0.0102 1
O O7 1 0.2287 0.7394 0.0099 1
O O8 1 0.7587 0.7586 0.4836 1
O O9 1 0.2440 0.2442 0.5109 1
] |
mp_20 | mp-998429 | NiAgF3 | data_[Ni2Ag2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6731]
_cell_length_b [5.6731]
_cell_length_c [7.6339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [148.8250]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NiAgF3]
_chemical_formula_sum '[Ni2 Ag2 F6]'
_cell_volume [127.1844]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 1 0.0000 0.0000 0.5000 1
Ni Ni1 1 0.0000 0.0000 0.0000 1
Ag Ag2 1 0.7455 0.2545 0.7500 1
Ag Ag3 1 0.2545 0.7455 0.2500 1
F F4 1 0.6203 0.3797 0.4520 1
F F5 1 0.3797 0.6203 0.9520 1
F F6 1 0.6203 0.3797 0.0480 1
F F7 1 0.3797 0.6203 0.5480 1
F F8 1 0.0607 0.9393 0.7500 1
F F9 1 0.9393 0.0607 0.2500 1
] |
mp_20 | mp-1185393 | LiLuRh2 | data_[Li1Lu1Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Lu 1.2700 1.7500 1.0010
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4842]
_cell_length_b [4.4842]
_cell_length_c [4.4842]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiLuRh2]
_chemical_formula_sum '[Li1 Lu1 Rh2]'
_cell_volume [63.7591]
_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 0.0000 0.0000 0.0000 1
Lu Lu1 1 0.5000 0.5000 0.5000 1
Rh Rh2 1 0.7500 0.7500 0.7500 1
Rh Rh3 1 0.2500 0.2500 0.2500 1
] |
mp_20 | mp-1179515 | Sc3RuC4 | data_[Sc6Ru2C8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Ru 2.2000 1.3000 0.6610
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.8125]
_cell_length_b [6.8125]
_cell_length_c [6.6609]
_cell_angle_alpha [75.8734]
_cell_angle_beta [75.8734]
_cell_angle_gamma [38.5780]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sc3RuC4]
_chemical_formula_sum '[Sc6 Ru2 C8]'
_cell_volume [186.2112]
_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
[
Sc Sc0 1 0.5000 0.5000 0.0000 1
Sc Sc1 1 0.5000 0.5000 0.5000 1
Sc Sc2 1 0.1889 0.1889 0.9075 1
Sc Sc3 1 0.8111 0.8111 0.0925 1
Sc Sc4 1 0.1906 0.1906 0.4060 1
Sc Sc5 1 0.8094 0.8094 0.5940 1
Ru Ru6 1 0.9997 0.9997 0.7382 1
Ru Ru7 1 0.0003 0.0003 0.2617 1
C C8 1 0.4693 0.7879 0.6854 1
C C9 1 0.7879 0.4693 0.6854 1
C C10 1 0.5307 0.2121 0.3146 1
C C11 1 0.2121 0.5307 0.3146 1
C C12 1 0.2117 0.5293 0.8144 1
C C13 1 0.5293 0.2117 0.8144 1
C C14 1 0.7883 0.4707 0.1856 1
C C15 1 0.4707 0.7883 0.1856 1
] |
mp_20 | mp-1103290 | Mg(BH4)2 | data_[Mg1B2H8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2770]
_cell_length_b [4.2770]
_cell_length_c [5.3659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg(BH4)2]
_chemical_formula_sum '[Mg1 B2 H8]'
_cell_volume [85.0071]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
B B1 1 0.6667 0.3333 0.7956 1
B B2 1 0.3333 0.6667 0.2044 1
H H3 1 0.3613 0.1806 0.7088 1
H H4 1 0.8194 0.6387 0.7088 1
H H5 1 0.8194 0.1806 0.7088 1
H H6 1 0.6387 0.8194 0.2912 1
H H7 1 0.1806 0.3613 0.2912 1
H H8 1 0.1806 0.8194 0.2912 1
H H9 1 0.6667 0.3333 0.0230 1
H H10 1 0.3333 0.6667 0.9770 1
] |
mp_20 | mp-1017981 | Hg | data_[Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.4044]
_cell_length_b [3.4044]
_cell_length_c [3.4044]
_cell_angle_alpha [109.4712]
_cell_angle_beta [109.4712]
_cell_angle_gamma [109.4712]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hg]
_chemical_formula_sum '[Hg1]'
_cell_volume [30.3728]
_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
[
Hg Hg0 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1186338 | NdTmIn2 | data_[Nd1Tm1In2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Tm 1.2500 1.7500 1.0950
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.3788]
_cell_length_b [5.3788]
_cell_length_c [5.3788]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NdTmIn2]
_chemical_formula_sum '[Nd1 Tm1 In2]'
_cell_volume [110.0383]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.5000 0.5000 0.5000 1
Tm Tm1 1 0.0000 0.0000 0.0000 1
In In2 1 0.7500 0.7500 0.7500 1
In In3 1 0.2500 0.2500 0.2500 1
] |
mp_20 | mp-12802 | AlCu3 | data_[Al2Cu6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.2399]
_cell_length_b [4.5143]
_cell_length_c [5.1815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AlCu3]
_chemical_formula_sum '[Al2 Cu6]'
_cell_volume [99.1744]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 1 0.0000 0.6666 0.0000 1
Al Al1 1 0.5000 0.3334 0.5000 1
Cu Cu2 1 0.0000 0.6676 0.5000 1
Cu Cu3 1 0.5000 0.3324 0.0000 1
Cu Cu4 1 0.0000 0.1657 0.2510 1
Cu Cu5 1 0.0000 0.1657 0.7490 1
Cu Cu6 1 0.5000 0.8343 0.2490 1
Cu Cu7 1 0.5000 0.8343 0.7510 1
] |
mp_20 | mp-763609 | Li4Mn5O10 | data_[Li4Mn5O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1938]
_cell_length_b [5.2362]
_cell_length_c [7.9875]
_cell_angle_alpha [108.1399]
_cell_angle_beta [89.2921]
_cell_angle_gamma [93.4698]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Mn5O10]
_chemical_formula_sum '[Li4 Mn5 O10]'
_cell_volume [206.0470]
_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 0.5650 0.8742 0.2030 1
Li Li1 1 0.4268 0.3097 0.2085 1
Li Li2 1 0.4178 0.4747 0.5892 1
Li Li3 1 0.4252 0.0767 0.8006 1
Mn Mn4 1 0.9997 0.0053 0.0053 1
Mn Mn5 1 0.0099 0.5915 0.1989 1
Mn Mn6 1 0.9739 0.8019 0.5951 1
Mn Mn7 1 0.9840 0.1996 0.3986 1
Mn Mn8 1 0.9805 0.4089 0.8011 1
O O9 1 0.8182 0.6641 0.0103 1
O O10 1 0.2083 0.9782 0.2104 1
O O11 1 0.8069 0.8541 0.3902 1
O O12 1 0.2107 0.3299 0.0151 1
O O13 1 0.7700 0.2282 0.2173 1
O O14 1 0.1979 0.5115 0.3866 1
O O15 1 0.7829 0.4525 0.5751 1
O O16 1 0.1910 0.7289 0.7694 1
O O17 1 0.1790 0.1596 0.6065 1
O O18 1 0.7928 0.0838 0.8189 1
] |
mp_20 | mp-866116 | HoTaRu2 | data_[Ho1Ta1Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
Ta 1.5000 1.4500 0.8200
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.6197]
_cell_length_b [4.6197]
_cell_length_c [4.6197]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HoTaRu2]
_chemical_formula_sum '[Ho1 Ta1 Ru2]'
_cell_volume [69.7137]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 1 0.5000 0.5000 0.5000 1
Ta Ta1 1 0.0000 0.0000 0.0000 1
Ru Ru2 1 0.2500 0.2500 0.2500 1
Ru Ru3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-555358 | Ba2UCu2S5 | data_[Ba2U1Cu2S5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
U 1.3800 1.7500 0.9913
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.1570]
_cell_length_b [7.1570]
_cell_length_c [9.3832]
_cell_angle_alpha [65.0610]
_cell_angle_beta [65.0610]
_cell_angle_gamma [33.0688]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2UCu2S5]
_chemical_formula_sum '[Ba2 U1 Cu2 S5]'
_cell_volume [235.5256]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.1762 0.1762 0.2994 1
Ba Ba1 1 0.8238 0.8238 0.7006 1
U U2 1 0.0000 0.0000 0.0000 1
Cu Cu3 1 0.5536 0.5536 0.7034 1
Cu Cu4 1 0.4464 0.4464 0.2966 1
S S5 1 0.3898 0.3898 0.9365 1
S S6 1 0.1441 0.1441 0.6945 1
S S7 1 0.6102 0.6102 0.0635 1
S S8 1 0.5000 0.5000 0.5000 1
S S9 1 0.8559 0.8559 0.3055 1
] |
mp_20 | mp-780883 | Mn3(OF2)2 | data_[Mn6O4F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [5.8090]
_cell_length_b [5.8090]
_cell_length_c [7.1432]
_cell_angle_alpha [74.4346]
_cell_angle_beta [74.4346]
_cell_angle_gamma [76.7131]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn3(OF2)2]
_chemical_formula_sum '[Mn6 O4 F8]'
_cell_volume [220.4300]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.6672 0.6672 0.8361 1
Mn Mn1 1 0.3494 0.3494 0.6705 1
Mn Mn2 1 0.6506 0.6506 0.3295 1
Mn Mn3 1 0.3328 0.3328 0.1639 1
Mn Mn4 1 0.0000 0.0000 0.5000 1
Mn Mn5 1 0.0000 0.0000 0.0000 1
O O6 1 0.5707 0.5707 0.6273 1
O O7 1 0.2411 0.2411 0.9607 1
O O8 1 0.7589 0.7589 0.0393 1
O O9 1 0.4293 0.4293 0.3727 1
F F10 1 0.6398 0.0218 0.6731 1
F F11 1 0.9782 0.3602 0.3269 1
F F12 1 0.8788 0.8788 0.3052 1
F F13 1 0.1212 0.1212 0.6948 1
F F14 1 0.3602 0.9782 0.3269 1
F F15 1 0.0218 0.6398 0.6731 1
F F16 1 0.6926 0.3074 0.0000 1
F F17 1 0.3074 0.6926 0.0000 1
] |
mp_20 | mp-1222671 | Li2CdIn | data_[Li2Cd1In1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8121]
_cell_length_b [4.8121]
_cell_length_c [4.8121]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2CdIn]
_chemical_formula_sum '[Li2 Cd1 In1]'
_cell_volume [78.7955]
_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 0.2500 0.2500 0.2500 1
Li Li1 1 0.0000 0.0000 0.0000 1
Cd Cd2 1 0.7500 0.7500 0.7500 1
In In3 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-983229 | Pm2ZnRh | data_[Pm2Zn1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Zn 1.6500 1.3500 0.8800
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0804]
_cell_length_b [5.0804]
_cell_length_c [5.0804]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pm2ZnRh]
_chemical_formula_sum '[Pm2 Zn1 Rh1]'
_cell_volume [92.7209]
_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
[
Pm Pm0 1 0.2500 0.2500 0.2500 1
Pm Pm1 1 0.7500 0.7500 0.7500 1
Zn Zn2 1 0.0000 0.0000 0.0000 1
Rh Rh3 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mvc-16811 | LiMn2O4 | data_[Li1Mn2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [2.9882]
_cell_length_b [5.0623]
_cell_length_c [5.2737]
_cell_angle_alpha [71.9488]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiMn2O4]
_chemical_formula_sum '[Li1 Mn2 O4]'
_cell_volume [75.8501]
_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 0.0000 0.0000 0.0000 1
Mn Mn1 1 0.0000 0.5000 0.5000 1
Mn Mn2 1 0.5000 0.0000 0.5000 1
O O3 1 0.0000 0.2269 0.3082 1
O O4 1 0.5000 0.7657 0.2783 1
O O5 1 0.0000 0.7731 0.6918 1
O O6 1 0.5000 0.2343 0.7217 1
] |
mp_20 | mp-1103015 | TmFe3 | data_[Tm3Fe9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0605]
_cell_length_b [5.0605]
_cell_length_c [8.5289]
_cell_angle_alpha [72.7424]
_cell_angle_beta [72.7424]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TmFe3]
_chemical_formula_sum '[Tm3 Fe9]'
_cell_volume [177.7088]
_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
[
Tm Tm0 1 0.1419 0.1419 0.5743 1
Tm Tm1 1 0.8581 0.8581 0.4257 1
Tm Tm2 1 0.0000 0.0000 0.0000 1
Fe Fe3 1 0.0822 0.5817 0.7544 1
Fe Fe4 1 0.5817 0.5817 0.7544 1
Fe Fe5 1 0.5817 0.0822 0.7544 1
Fe Fe6 1 0.9178 0.4183 0.2456 1
Fe Fe7 1 0.4183 0.4183 0.2456 1
Fe Fe8 1 0.4183 0.9178 0.2456 1
Fe Fe9 1 0.3327 0.3327 0.0019 1
Fe Fe10 1 0.6673 0.6673 0.9981 1
Fe Fe11 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-1219188 | Sm2NiGe3 | data_[Sm2Ni1Ge3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Ni 1.9100 1.3500 0.7400
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.1640]
_cell_length_b [4.2218]
_cell_length_c [7.1468]
_cell_angle_alpha [89.9970]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sm2NiGe3]
_chemical_formula_sum '[Sm2 Ni1 Ge3]'
_cell_volume [125.6375]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 1 0.0000 0.9999 0.0034 1
Sm Sm1 1 0.0000 0.4999 0.4988 1
Ni Ni2 1 0.5000 0.0000 0.3235 1
Ge Ge3 1 0.5000 0.5000 0.8387 1
Ge Ge4 1 0.5000 0.5000 0.1898 1
Ge Ge5 1 0.5000 0.9999 0.6457 1
] |
mp_20 | mp-159 | Nd | data_[Nd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.6882]
_cell_length_b [3.6882]
_cell_length_c [3.6882]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd]
_chemical_formula_sum '[Nd1]'
_cell_volume [35.4744]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-2694 | LaAl2 | data_[La2Al4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7581]
_cell_length_b [5.7581]
_cell_length_c [5.7581]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaAl2]
_chemical_formula_sum '[La2 Al4]'
_cell_volume [134.9968]
_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 1 0.2500 0.2500 0.2500 1
La La1 1 0.0000 0.0000 0.0000 1
Al Al2 1 0.6250 0.1250 0.6250 1
Al Al3 1 0.6250 0.6250 0.1250 1
Al Al4 1 0.1250 0.6250 0.6250 1
Al Al5 1 0.6250 0.6250 0.6250 1
] |
mp_20 | mp-1223095 | La2Ti3(BiO6)2 | data_[La2Ti3Bi2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [16.9007]
_cell_length_b [16.9001]
_cell_length_c [3.8516]
_cell_angle_alpha [83.4657]
_cell_angle_beta [83.4480]
_cell_angle_gamma [13.0863]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La2Ti3(BiO6)2]
_chemical_formula_sum '[La2 Ti3 Bi2 O12]'
_cell_volume [247.4422]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.5623 0.5701 0.4377 1
La La1 1 0.4299 0.4377 0.5701 1
Ti Ti2 1 0.0052 0.9948 0.9948 1
Ti Ti3 1 0.8708 0.8717 0.1292 1
Ti Ti4 1 0.1283 0.1292 0.8717 1
Bi Bi5 1 0.7116 0.7117 0.2884 1
Bi Bi6 1 0.2883 0.2884 0.7117 1
O O7 1 0.8845 0.8833 0.6160 1
O O8 1 0.3840 0.3838 0.1155 1
O O9 1 0.1167 0.1155 0.3838 1
O O10 1 0.6162 0.6160 0.8833 1
O O11 1 0.9435 0.9389 0.0565 1
O O12 1 0.0611 0.0565 0.9389 1
O O13 1 0.7499 0.7501 0.7501 1
O O14 1 0.2499 0.2501 0.2501 1
O O15 1 0.8174 0.8176 0.1826 1
O O16 1 0.1824 0.1826 0.8176 1
O O17 1 0.0444 0.9556 0.4833 1
O O18 1 0.5167 0.4833 0.9556 1
] |
mp_20 | mp-19086 | BaCoO2 | data_[Ba3Co3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9143]
_cell_length_b [5.9143]
_cell_length_c [6.8939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaCoO2]
_chemical_formula_sum '[Ba3 Co3 O6]'
_cell_volume [208.8358]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 1 0.6533 0.0000 0.8333 1
Ba Ba1 1 0.0000 0.6533 0.1667 1
Ba Ba2 1 0.3467 0.3467 0.5000 1
Co Co3 1 0.4012 0.4012 0.0000 1
Co Co4 1 0.0000 0.5988 0.6667 1
Co Co5 1 0.5988 0.0000 0.3333 1
O O6 1 0.1280 0.4308 0.8709 1
O O7 1 0.5692 0.6973 0.2042 1
O O8 1 0.3027 0.8720 0.5375 1
O O9 1 0.6973 0.5692 0.7958 1
O O10 1 0.4308 0.1280 0.1291 1
O O11 1 0.8720 0.3027 0.4625 1
] |
mp_20 | mp-754556 | Nb3N5 | data_[Nb6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5642]
_cell_length_b [5.5642]
_cell_length_c [10.4014]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [138.7503]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb3N5]
_chemical_formula_sum '[Nb6 N10]'
_cell_volume [212.3291]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 1 0.8698 0.1302 0.9408 1
Nb Nb1 1 0.8698 0.1302 0.5592 1
Nb Nb2 1 0.7955 0.2045 0.2500 1
Nb Nb3 1 0.2045 0.7955 0.7500 1
Nb Nb4 1 0.1302 0.8698 0.0592 1
Nb Nb5 1 0.1302 0.8698 0.4408 1
N N6 1 0.6901 0.3099 0.4259 1
N N7 1 0.9525 0.0475 0.1204 1
N N8 1 0.9525 0.0475 0.3796 1
N N9 1 0.6901 0.3099 0.0741 1
N N10 1 0.7656 0.2344 0.7500 1
N N11 1 0.0475 0.9525 0.8796 1
N N12 1 0.3099 0.6901 0.5741 1
N N13 1 0.3099 0.6901 0.9259 1
N N14 1 0.2344 0.7656 0.2500 1
N N15 1 0.0475 0.9525 0.6204 1
] |
mp_20 | mp-569696 | La(AlGa)2 | data_[La1Al2Ga2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.3608]
_cell_length_b [6.3608]
_cell_length_c [6.3608]
_cell_angle_alpha [140.5424]
_cell_angle_beta [140.5424]
_cell_angle_gamma [57.0307]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La(AlGa)2]
_chemical_formula_sum '[La1 Al2 Ga2]'
_cell_volume [103.0745]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.0000 0.0000 0.0000 1
Al Al1 1 0.7500 0.2500 0.5000 1
Al Al2 1 0.2500 0.7500 0.5000 1
Ga Ga3 1 0.6143 0.6143 0.0000 1
Ga Ga4 1 0.3857 0.3857 0.0000 1
] |
mp_20 | mp-1185121 | LaZn3 | data_[La2Zn6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.6277]
_cell_length_b [6.6277]
_cell_length_c [4.4636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaZn3]
_chemical_formula_sum '[La2 Zn6]'
_cell_volume [169.8017]
_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 1 0.3333 0.6667 0.7500 1
La La1 1 0.6667 0.3333 0.2500 1
Zn Zn2 1 0.8572 0.7144 0.7500 1
Zn Zn3 1 0.2856 0.1428 0.7500 1
Zn Zn4 1 0.8572 0.1428 0.7500 1
Zn Zn5 1 0.1428 0.2856 0.2500 1
Zn Zn6 1 0.7144 0.8572 0.2500 1
Zn Zn7 1 0.1428 0.8572 0.2500 1
] |
mp_20 | mp-755142 | La2MgO4 | data_[La4Mg2O8]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.8320]
_cell_length_b [6.8320]
_cell_length_c [5.6702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [131.8735]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La2MgO4]
_chemical_formula_sum '[La4 Mg2 O8]'
_cell_volume [197.0740]
_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 1 0.1377 0.8623 0.4870 1
La La1 1 0.3623 0.6377 0.9870 1
La La2 1 0.6377 0.3623 0.0130 1
La La3 1 0.8623 0.1377 0.5130 1
Mg Mg4 1 0.5000 0.5000 0.5000 1
Mg Mg5 1 0.0000 0.0000 0.0000 1
O O6 1 0.7350 0.7650 0.2500 1
O O7 1 0.1790 0.8210 0.0633 1
O O8 1 0.3210 0.6790 0.5633 1
O O9 1 0.2350 0.2650 0.2500 1
O O10 1 0.7650 0.7350 0.7500 1
O O11 1 0.8210 0.1790 0.9367 1
O O12 1 0.6790 0.3210 0.4367 1
O O13 1 0.2650 0.2350 0.7500 1
] |
mp_20 | mp-25405 | LiCuPO4F | data_[Li2Cu2P2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
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 [5.2370]
_cell_length_b [5.2545]
_cell_length_c [7.2539]
_cell_angle_alpha [105.0676]
_cell_angle_beta [108.9085]
_cell_angle_gamma [98.1119]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCuPO4F]
_chemical_formula_sum '[Li2 Cu2 P2 O8 F2]'
_cell_volume [176.7131]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.4330 0.0766 0.8088 1
Li Li1 1 0.5670 0.9234 0.1912 1
Cu Cu2 1 0.0000 0.0000 0.0000 1
Cu Cu3 1 0.5000 0.5000 0.5000 1
P P4 1 0.8836 0.5518 0.2411 1
P P5 1 0.1164 0.4482 0.7589 1
O O6 1 0.1709 0.2869 0.9141 1
O O7 1 0.3225 0.3546 0.6538 1
O O8 1 0.6775 0.6454 0.3462 1
O O9 1 0.8127 0.3521 0.6038 1
O O10 1 0.8291 0.7131 0.0859 1
O O11 1 0.1873 0.6479 0.3962 1
O O12 1 0.2176 0.7593 0.8771 1
O O13 1 0.7824 0.2407 0.1229 1
F F14 1 0.6792 0.8787 0.7471 1
F F15 1 0.3208 0.1213 0.2529 1
] |
mp_20 | mp-1209526 | PrBPt2 | data_[Pr3B3Pt6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
B 2.0400 0.8500 0.4100
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5220]
_cell_length_b [5.5220]
_cell_length_c [7.9940]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PrBPt2]
_chemical_formula_sum '[Pr3 B3 Pt6]'
_cell_volume [211.1012]
_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
[
Pr Pr0 1 0.5000 0.0000 0.5000 1
Pr Pr1 1 0.0000 0.5000 0.1667 1
Pr Pr2 1 0.5000 0.5000 0.8333 1
B B3 1 0.5000 0.0000 0.0000 1
B B4 1 0.0000 0.5000 0.6667 1
B B5 1 0.5000 0.5000 0.3333 1
Pt Pt6 1 0.1529 0.3057 0.5000 1
Pt Pt7 1 0.6943 0.8471 0.1667 1
Pt Pt8 1 0.8471 0.6943 0.5000 1
Pt Pt9 1 0.3057 0.1529 0.1667 1
Pt Pt10 1 0.1529 0.8471 0.8333 1
Pt Pt11 1 0.8471 0.1529 0.8333 1
] |
mp_20 | mp-1186508 | Pm2InSn | data_[Pm2In1Sn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
In 1.7800 1.5500 0.9400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4578]
_cell_length_b [5.4578]
_cell_length_c [5.4578]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pm2InSn]
_chemical_formula_sum '[Pm2 In1 Sn1]'
_cell_volume [114.9590]
_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
[
Pm Pm0 1 0.2500 0.2500 0.2500 1
Pm Pm1 1 0.7500 0.7500 0.7500 1
In In2 1 0.5000 0.5000 0.5000 1
Sn Sn3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1247173 | Mg2Mn3AlS8 | data_[Mg2Mn3Al1S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.2627]
_cell_length_b [7.2623]
_cell_length_c [7.2629]
_cell_angle_alpha [60.2691]
_cell_angle_beta [60.2685]
_cell_angle_gamma [60.2709]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg2Mn3AlS8]
_chemical_formula_sum '[Mg2 Mn3 Al1 S8]'
_cell_volume [272.5246]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.8751 0.8751 0.8751 1
Mg Mg1 1 0.1249 0.1249 0.1249 1
Mn Mn2 1 0.5000 0.5000 1.0000 1
Mn Mn3 1 0.0001 0.5000 0.5000 1
Mn Mn4 1 0.5000 1.0000 0.5001 1
Al Al5 1 0.5000 0.5000 0.5000 1
S S6 1 0.7385 0.7385 0.7385 1
S S7 1 0.2640 0.2640 0.7135 1
S S8 1 0.2640 0.7135 0.2640 1
S S9 1 0.7135 0.2640 0.2640 1
S S10 1 0.7360 0.2865 0.7359 1
S S11 1 0.2864 0.7360 0.7360 1
S S12 1 0.2615 0.2615 0.2615 1
S S13 1 0.7360 0.7360 0.2865 1
] |
mp_20 | mp-1223096 | La2TiCo16 | data_[La2Ti1Co16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.3876]
_cell_length_b [6.3876]
_cell_length_c [6.3876]
_cell_angle_alpha [83.1470]
_cell_angle_beta [83.1470]
_cell_angle_gamma [83.1470]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La2TiCo16]
_chemical_formula_sum '[La2 Ti1 Co16]'
_cell_volume [255.4530]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 1 0.6546 0.6546 0.6546 1
La La1 1 0.3513 0.3513 0.3513 1
Ti Ti2 1 0.0930 0.0930 0.0930 1
Co Co3 1 0.7118 0.9982 0.2874 1
Co Co4 1 0.9982 0.2874 0.7118 1
Co Co5 1 0.2874 0.7118 0.9982 1
Co Co6 1 0.9982 0.7118 0.2874 1
Co Co7 1 0.7118 0.2874 0.9982 1
Co Co8 1 0.2874 0.9982 0.7118 1
Co Co9 1 0.9982 0.5052 0.9982 1
Co Co10 1 0.5052 0.9982 0.9982 1
Co Co11 1 0.9982 0.9982 0.5052 1
Co Co12 1 0.3433 0.3433 0.8524 1
Co Co13 1 0.3433 0.8524 0.3433 1
Co Co14 1 0.8524 0.3433 0.3433 1
Co Co15 1 0.6589 0.6589 0.1459 1
Co Co16 1 0.6589 0.1459 0.6589 1
Co Co17 1 0.1459 0.6589 0.6589 1
Co Co18 1 0.9021 0.9021 0.9021 1
] |
mp_20 | mp-571249 | Tb | data_[Tb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.5761]
_cell_length_b [3.5761]
_cell_length_c [17.3671]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tb]
_chemical_formula_sum '[Tb6]'
_cell_volume [192.3436]
_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
[
Tb Tb0 1 0.6667 0.3333 0.9167 1
Tb Tb1 1 0.0000 0.0000 0.2500 1
Tb Tb2 1 0.6667 0.3333 0.5833 1
Tb Tb3 1 0.3333 0.6667 0.4167 1
Tb Tb4 1 0.0000 0.0000 0.7500 1
Tb Tb5 1 0.3333 0.6667 0.0833 1
] |
mp_20 | mp-864734 | HfInPd2 | data_[Hf1In1Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
In 1.7800 1.5500 0.9400
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.6653]
_cell_length_b [4.6653]
_cell_length_c [4.6653]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HfInPd2]
_chemical_formula_sum '[Hf1 In1 Pd2]'
_cell_volume [71.7981]
_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 0.0000 0.0000 0.0000 1
In In1 1 0.5000 0.5000 0.5000 1
Pd Pd2 1 0.7500 0.7500 0.7500 1
Pd Pd3 1 0.2500 0.2500 0.2500 1
] |
mp_20 | mp-1187348 | TbHoRh2 | data_[Tb1Ho1Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Ho 1.2300 1.7500 1.0410
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8509]
_cell_length_b [4.8509]
_cell_length_c [4.8509]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TbHoRh2]
_chemical_formula_sum '[Tb1 Ho1 Rh2]'
_cell_volume [80.7170]
_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
[
Tb Tb0 1 0.0000 0.0000 0.0000 1
Ho Ho1 1 0.5000 0.5000 0.5000 1
Rh Rh2 1 0.2500 0.2500 0.2500 1
Rh Rh3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-23353 | Cu2HgI4 | data_[Cu2Hg1I4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.6715]
_cell_length_b [7.6715]
_cell_length_c [7.6715]
_cell_angle_alpha [132.2837]
_cell_angle_beta [132.2837]
_cell_angle_gamma [69.7812]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu2HgI4]
_chemical_formula_sum '[Cu2 Hg1 I4]'
_cell_volume [242.3392]
_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 1 0.2500 0.7500 0.5000 1
Cu Cu1 1 0.7500 0.2500 0.5000 1
Hg Hg2 1 0.5000 0.5000 0.0000 1
I I3 1 0.6332 0.6332 0.5346 1
I I4 1 0.9014 0.3668 0.0000 1
I I5 1 0.0986 0.0986 0.4654 1
I I6 1 0.3668 0.9014 0.0000 1
] |
mp_20 | mp-2090 | FeCo | data_[Fe1Co1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [2.8434]
_cell_length_b [2.8434]
_cell_length_c [2.8434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeCo]
_chemical_formula_sum '[Fe1 Co1]'
_cell_volume [22.9898]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 1 0.0000 0.0000 0.0000 1
Co Co1 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-1217476 | TbSi2IrRh | data_[Tb1Si2Ir1Rh1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Si 1.9000 1.1000 0.5400
Ir 2.2000 1.3500 0.7650
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7713]
_cell_length_b [5.7713]
_cell_length_c [5.7713]
_cell_angle_alpha [138.5812]
_cell_angle_beta [138.5812]
_cell_angle_gamma [60.0140]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TbSi2IrRh]
_chemical_formula_sum '[Tb1 Si2 Ir1 Rh1]'
_cell_volume [83.2690]
_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
[
Tb Tb0 1 0.0000 0.0000 0.0000 1
Si Si1 1 0.6216 0.6216 0.0000 1
Si Si2 1 0.3784 0.3784 0.0000 1
Ir Ir3 1 0.2500 0.7500 0.5000 1
Rh Rh4 1 0.7500 0.2500 0.5000 1
] |
mp_20 | mp-1232213 | YSe2 | data_[Y2Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.5730]
_cell_length_b [7.5730]
_cell_length_c [7.5730]
_cell_angle_alpha [148.6447]
_cell_angle_beta [135.7435]
_cell_angle_gamma [55.2372]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [YSe2]
_chemical_formula_sum '[Y2 Se4]'
_cell_volume [156.6811]
_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 1 0.8497 0.8497 0.0000 1
Y Y1 1 0.1503 0.1503 0.0000 1
Se Se2 1 0.7070 0.2070 0.5000 1
Se Se3 1 0.2930 0.7930 0.5000 1
Se Se4 1 0.7881 0.5000 0.2881 1
Se Se5 1 0.2119 0.5000 0.7119 1
] |
mp_20 | mp-1186713 | Pr3Dy | data_[Pr6Dy2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Dy 1.2200 1.7500 1.1310
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.3724]
_cell_length_b [7.3724]
_cell_length_c [6.0321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pr3Dy]
_chemical_formula_sum '[Pr6 Dy2]'
_cell_volume [283.9323]
_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 1 0.1675 0.3350 0.2500 1
Pr Pr1 1 0.6650 0.8325 0.2500 1
Pr Pr2 1 0.1675 0.8325 0.2500 1
Pr Pr3 1 0.8325 0.6650 0.7500 1
Pr Pr4 1 0.3350 0.1675 0.7500 1
Pr Pr5 1 0.8325 0.1675 0.7500 1
Dy Dy6 1 0.3333 0.6667 0.7500 1
Dy Dy7 1 0.6667 0.3333 0.2500 1
] |
mp_20 | mp-1226069 | Co3SiMo2 | data_[Co6Si2Mo4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
Mo 2.1600 1.4500 0.7750
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.7688]
_cell_length_b [4.7688]
_cell_length_c [7.4005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Co3SiMo2]
_chemical_formula_sum '[Co6 Si2 Mo4]'
_cell_volume [145.7494]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 1 0.8287 0.1713 0.2500 1
Co Co1 1 0.8287 0.6574 0.2500 1
Co Co2 1 0.3426 0.1713 0.2500 1
Co Co3 1 0.1713 0.8287 0.7500 1
Co Co4 1 0.1713 0.3426 0.7500 1
Co Co5 1 0.6574 0.8287 0.7500 1
Si Si6 1 0.0000 0.0000 0.5000 1
Si Si7 1 0.0000 0.0000 0.0000 1
Mo Mo8 1 0.3333 0.6667 0.4327 1
Mo Mo9 1 0.6667 0.3333 0.5673 1
Mo Mo10 1 0.6667 0.3333 0.9327 1
Mo Mo11 1 0.3333 0.6667 0.0673 1
] |
mp_20 | mp-1208115 | V2NO5 | data_[V4N2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.1120]
_cell_length_b [6.1120]
_cell_length_c [11.6552]
_cell_angle_alpha [88.1030]
_cell_angle_beta [88.1030]
_cell_angle_gamma [34.8932]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V2NO5]
_chemical_formula_sum '[V4 N2 O10]'
_cell_volume [248.9144]
_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 1 0.7791 0.7791 0.3390 1
V V1 1 0.2209 0.2209 0.6610 1
V V2 1 0.9300 0.9300 0.6580 1
V V3 1 0.0700 0.0700 0.3420 1
N N4 1 0.5447 0.5447 0.9815 1
N N5 1 0.4553 0.4553 0.0185 1
O O6 1 0.3924 0.3924 0.6280 1
O O7 1 0.6076 0.6076 0.3720 1
O O8 1 0.2027 0.2027 0.7973 1
O O9 1 0.7973 0.7973 0.2027 1
O O10 1 0.9222 0.9222 0.3989 1
O O11 1 0.0778 0.0778 0.6011 1
O O12 1 0.7586 0.7586 0.6255 1
O O13 1 0.2414 0.2414 0.3745 1
O O14 1 0.9389 0.9389 0.7944 1
O O15 1 0.0611 0.0611 0.2056 1
] |
mp_20 | mp-23206 | BiPd | data_[Bi8Pd8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [10.8522]
_cell_length_b [5.7343]
_cell_length_c [5.7502]
_cell_angle_alpha [78.8982]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BiPd]
_chemical_formula_sum '[Bi8 Pd8]'
_cell_volume [351.1363]
_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
[
Bi Bi0 1 0.2872 0.1131 0.8486 1
Bi Bi1 1 0.7872 0.8869 0.1514 1
Bi Bi2 1 0.2925 0.6405 0.3968 1
Bi Bi3 1 0.7925 0.3595 0.6032 1
Bi Bi4 1 0.5090 0.1167 0.3436 1
Bi Bi5 1 0.0090 0.8833 0.6564 1
Bi Bi6 1 0.5049 0.6493 0.8947 1
Bi Bi7 1 0.0049 0.3507 0.1053 1
Pd Pd8 1 0.5593 0.1705 0.8240 1
Pd Pd9 1 0.0593 0.8295 0.1760 1
Pd Pd10 1 0.5665 0.5977 0.4086 1
Pd Pd11 1 0.0665 0.4023 0.5914 1
Pd Pd12 1 0.7353 0.8427 0.6678 1
Pd Pd13 1 0.2353 0.1573 0.3322 1
Pd Pd14 1 0.7303 0.4063 0.0878 1
Pd Pd15 1 0.2303 0.5937 0.9122 1
] |
mp_20 | mp-1187320 | Tb5Mg | data_[Tb5Mg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.3181]
_cell_length_b [9.3181]
_cell_length_c [5.6408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [157.7666]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tb5Mg]
_chemical_formula_sum '[Tb5 Mg1]'
_cell_volume [185.3207]
_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
[
Tb Tb0 1 0.0015 0.9985 0.0000 1
Tb Tb1 1 0.6711 0.3289 0.0000 1
Tb Tb2 1 0.3323 0.6677 0.0000 1
Tb Tb3 1 0.5546 0.4454 0.5000 1
Tb Tb4 1 0.8850 0.1150 0.5000 1
Mg Mg5 1 0.2222 0.7778 0.5000 1
] |
mp_20 | mp-866009 | DyZrRu2 | data_[Dy1Zr1Ru2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Zr 1.3300 1.5500 0.8600
Ru 2.2000 1.3000 0.6610
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.7191]
_cell_length_b [4.7191]
_cell_length_c [4.7191]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [DyZrRu2]
_chemical_formula_sum '[Dy1 Zr1 Ru2]'
_cell_volume [74.3105]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 1 0.5000 0.5000 0.5000 1
Zr Zr1 1 0.0000 0.0000 0.0000 1
Ru Ru2 1 0.2500 0.2500 0.2500 1
Ru Ru3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-1219358 | ScAlFe | data_[Sc4Al4Fe4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1229]
_cell_length_b [5.2078]
_cell_length_c [8.3693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.5506]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ScAlFe]
_chemical_formula_sum '[Sc4 Al4 Fe4]'
_cell_volume [192.2874]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 1 0.6660 0.3330 0.5518 1
Sc Sc1 1 0.3401 0.6701 0.4243 1
Sc Sc2 1 0.3401 0.6701 0.0757 1
Sc Sc3 1 0.6660 0.3330 0.9482 1
Al Al4 1 0.9852 0.9926 0.4857 1
Al Al5 1 0.9852 0.9926 0.0143 1
Al Al6 1 0.1770 0.3423 0.7500 1
Al Al7 1 0.1770 0.8348 0.7500 1
Fe Fe8 1 0.6669 0.8334 0.7500 1
Fe Fe9 1 0.8246 0.6431 0.2500 1
Fe Fe10 1 0.8246 0.1815 0.2500 1
Fe Fe11 1 0.3474 0.1737 0.2500 1
] |
mp_20 | mp-753230 | LiFe(CO3)2 | data_[Li2Fe2C4O12]
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
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.1643]
_cell_length_b [6.1643]
_cell_length_c [8.3035]
_cell_angle_alpha [82.6736]
_cell_angle_beta [82.6736]
_cell_angle_gamma [126.0671]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiFe(CO3)2]
_chemical_formula_sum '[Li2 Fe2 C4 O12]'
_cell_volume [244.7495]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.5454 0.7181 0.6560 1
Li Li1 1 0.7181 0.5454 0.1560 1
Fe Fe2 1 0.1706 0.9040 0.5000 1
Fe Fe3 1 0.9040 0.1706 0.0000 1
C C4 1 0.9477 0.6152 0.7897 1
C C5 1 0.9970 0.1500 0.7052 1
C C6 1 0.6152 0.9477 0.2897 1
C C7 1 0.1500 0.9970 0.2052 1
O O8 1 0.8449 0.4598 0.9425 1
O O9 1 0.2021 0.8418 0.7406 1
O O10 1 0.1800 0.3582 0.7583 1
O O11 1 0.7572 0.9636 0.8139 1
O O12 1 0.0414 0.1231 0.5564 1
O O13 1 0.8058 0.5529 0.6771 1
O O14 1 0.4598 0.8449 0.4425 1
O O15 1 0.3582 0.1800 0.2583 1
O O16 1 0.5529 0.8058 0.1771 1
O O17 1 0.8418 0.2021 0.2406 1
O O18 1 0.9636 0.7572 0.3139 1
O O19 1 0.1231 0.0414 0.0564 1
] |
mp_20 | mp-862560 | Cu3Mo2(HO5)2 | data_[Cu3Mo2H2O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
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 [5.4027]
_cell_length_b [5.6863]
_cell_length_c [7.6105]
_cell_angle_alpha [103.4262]
_cell_angle_beta [106.5020]
_cell_angle_gamma [97.3294]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cu3Mo2(HO5)2]
_chemical_formula_sum '[Cu3 Mo2 H2 O10]'
_cell_volume [213.3050]
_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 1 0.2288 0.0862 0.1929 1
Cu Cu1 1 0.7712 0.9138 0.8071 1
Cu Cu2 1 0.0000 0.5000 0.0000 1
Mo Mo3 1 0.6855 0.7208 0.3081 1
Mo Mo4 1 0.3145 0.2792 0.6919 1
H H5 1 0.7708 0.1733 0.1323 1
H H6 1 0.2292 0.8267 0.8677 1
O O7 1 0.8928 0.1793 0.0580 1
O O8 1 0.4368 0.4541 0.1675 1
O O9 1 0.9789 0.7034 0.2369 1
O O10 1 0.5721 0.9981 0.2689 1
O O11 1 0.2308 0.2658 0.4446 1
O O12 1 0.7692 0.7342 0.5554 1
O O13 1 0.4279 0.0019 0.7311 1
O O14 1 0.0211 0.2966 0.7631 1
O O15 1 0.5632 0.5459 0.8325 1
O O16 1 0.1072 0.8207 0.9420 1
] |
mp_20 | mp-1113480 | Cs2AgMoCl6 | data_[Cs2Ag1Mo1Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ag 1.9300 1.6000 1.0867
Mo 2.1600 1.4500 0.7750
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.4444]
_cell_length_b [7.4444]
_cell_length_c [7.4444]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2AgMoCl6]
_chemical_formula_sum '[Cs2 Ag1 Mo1 Cl6]'
_cell_volume [291.7280]
_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
[
Cs Cs0 1 0.7500 0.7500 0.7500 1
Cs Cs1 1 0.2500 0.2500 0.2500 1
Ag Ag2 1 0.5000 0.5000 0.5000 1
Mo Mo3 1 0.0000 0.0000 0.0000 1
Cl Cl4 1 0.7644 0.2356 0.2356 1
Cl Cl5 1 0.2356 0.2356 0.7644 1
Cl Cl6 1 0.2356 0.7644 0.7644 1
Cl Cl7 1 0.2356 0.7644 0.2356 1
Cl Cl8 1 0.7644 0.2356 0.7644 1
Cl Cl9 1 0.7644 0.7644 0.2356 1
] |
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