Database
stringclasses 1
value | Material ID
stringlengths 4
10
| Reduced Formula
stringlengths 1
18
| CIF
stringlengths 760
1.74k
|
|---|---|---|---|
mp_20 | mp-867201 | CaInHg2 | data_[Ca1In1Hg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
In 1.7800 1.5500 0.9400
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2494]
_cell_length_b [5.2494]
_cell_length_c [5.2494]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaInHg2]
_chemical_formula_sum '[Ca1 In1 Hg2]'
_cell_volume [102.2836]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.0000 0.0000 0.0000 1
In In1 1 0.5000 0.5000 0.5000 1
Hg Hg2 1 0.7500 0.7500 0.7500 1
Hg Hg3 1 0.2500 0.2500 0.2500 1
] |
mp_20 | mp-7035 | CaMgAsO4F | data_[Ca2Mg2As2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mg 1.3100 1.5000 0.8600
As 2.1800 1.1500 0.6600
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 [5.6653]
_cell_length_b [5.6653]
_cell_length_c [7.2061]
_cell_angle_alpha [76.1058]
_cell_angle_beta [76.1058]
_cell_angle_gamma [106.1504]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaMgAsO4F]
_chemical_formula_sum '[Ca2 Mg2 As2 O8 F2]'
_cell_volume [203.6390]
_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 0.6683 0.3317 0.2500 1
Ca Ca1 1 0.3317 0.6683 0.7500 1
Mg Mg2 1 0.0000 0.0000 0.0000 1
Mg Mg3 1 0.0000 0.0000 0.5000 1
As As4 1 0.3218 0.6782 0.2500 1
As As5 1 0.6782 0.3218 0.7500 1
O O6 1 0.6195 0.7391 0.0783 1
O O7 1 0.2609 0.3805 0.4217 1
O O8 1 0.8980 0.3281 0.8803 1
O O9 1 0.6719 0.1020 0.6197 1
O O10 1 0.1020 0.6719 0.1197 1
O O11 1 0.3281 0.8980 0.3803 1
O O12 1 0.3805 0.2609 0.9217 1
O O13 1 0.7391 0.6195 0.5783 1
F F14 1 0.9183 0.0817 0.2500 1
F F15 1 0.0817 0.9183 0.7500 1
] |
mp_20 | mp-1104447 | KGdGeS4 | data_[K2Gd2Ge2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.7353]
_cell_length_b [6.5712]
_cell_length_c [8.7194]
_cell_angle_alpha [73.0147]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KGdGeS4]
_chemical_formula_sum '[K2 Gd2 Ge2 S8]'
_cell_volume [369.0792]
_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 0.4904 0.2683 0.9336 1
K K1 1 0.9904 0.7317 0.0664 1
Gd Gd2 1 0.5067 0.2290 0.4491 1
Gd Gd3 1 0.0067 0.7710 0.5509 1
Ge Ge4 1 0.9740 0.2247 0.6781 1
Ge Ge5 1 0.4740 0.7753 0.3219 1
S S6 1 0.4130 0.5718 0.5710 1
S S7 1 0.9130 0.4282 0.4290 1
S S8 1 0.9718 0.4322 0.8362 1
S S9 1 0.4718 0.5678 0.1638 1
S S10 1 0.2427 0.0171 0.7050 1
S S11 1 0.7427 0.9829 0.2950 1
S S12 1 0.2345 0.0216 0.2798 1
S S13 1 0.7345 0.9784 0.7202 1
] |
mp_20 | mp-562182 | ZnSiO3 | data_[Zn4Si4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.8868]
_cell_length_b [6.8868]
_cell_length_c [5.3729]
_cell_angle_alpha [73.7249]
_cell_angle_beta [73.7249]
_cell_angle_gamma [86.5644]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnSiO3]
_chemical_formula_sum '[Zn4 Si4 O12]'
_cell_volume [234.7613]
_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
[
Zn Zn0 1 0.1160 0.8840 0.7500 1
Zn Zn1 1 0.7685 0.2315 0.7500 1
Zn Zn2 1 0.2315 0.7685 0.2500 1
Zn Zn3 1 0.8840 0.1160 0.2500 1
Si Si4 1 0.3849 0.2175 0.2326 1
Si Si5 1 0.6151 0.7825 0.7674 1
Si Si6 1 0.2175 0.3849 0.7326 1
Si Si7 1 0.7825 0.6151 0.2674 1
O O8 1 0.3282 0.3756 0.9702 1
O O9 1 0.3756 0.3282 0.4702 1
O O10 1 0.6244 0.6718 0.5298 1
O O11 1 0.8554 0.3843 0.3743 1
O O12 1 0.3843 0.8554 0.8743 1
O O13 1 0.9657 0.7884 0.1411 1
O O14 1 0.7884 0.9657 0.6411 1
O O15 1 0.6718 0.6244 0.0298 1
O O16 1 0.1446 0.6157 0.6257 1
O O17 1 0.6157 0.1446 0.1257 1
O O18 1 0.0343 0.2116 0.8589 1
O O19 1 0.2116 0.0343 0.3589 1
] |
mp_20 | mp-1227008 | Cd2GaCuTe4 | data_[Cd2Ga1Cu1Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Ga 1.8100 1.3000 0.7600
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 [7.7777]
_cell_length_b [7.7777]
_cell_length_c [7.7777]
_cell_angle_alpha [131.9042]
_cell_angle_beta [131.9042]
_cell_angle_gamma [70.3804]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cd2GaCuTe4]
_chemical_formula_sum '[Cd2 Ga1 Cu1 Te4]'
_cell_volume [255.4039]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.7500 0.2500 0.5000 1
Cd Cd1 1 0.2500 0.7500 0.5000 1
Ga Ga2 1 0.5000 0.5000 0.0000 1
Cu Cu3 1 0.0000 0.0000 0.0000 1
Te Te4 1 0.6417 0.6417 0.5068 1
Te Te5 1 0.3583 0.8651 0.0000 1
Te Te6 1 0.1349 0.1349 0.4932 1
Te Te7 1 0.8651 0.3583 0.0000 1
] |
mp_20 | mp-1095380 | LiEuBi | data_[Li4Eu4Bi4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Eu 1.2000 1.8500 1.1985
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.9251]
_cell_length_b [8.0739]
_cell_length_c [8.6204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiEuBi]
_chemical_formula_sum '[Li4 Eu4 Bi4]'
_cell_volume [342.7851]
_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 0.2500 0.1682 0.9273 1
Li Li1 1 0.2500 0.6682 0.5727 1
Li Li2 1 0.7500 0.8318 0.0727 1
Li Li3 1 0.7500 0.3318 0.4273 1
Eu Eu4 1 0.2500 0.0037 0.2899 1
Eu Eu5 1 0.2500 0.5037 0.2101 1
Eu Eu6 1 0.7500 0.9963 0.7101 1
Eu Eu7 1 0.7500 0.4963 0.7899 1
Bi Bi8 1 0.2500 0.2740 0.5940 1
Bi Bi9 1 0.2500 0.7740 0.9060 1
Bi Bi10 1 0.7500 0.7260 0.4060 1
Bi Bi11 1 0.7500 0.2261 0.0940 1
] |
mp_20 | mp-8406 | Li3NdAs2 | data_[Li3Nd1As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.3128]
_cell_length_b [4.3128]
_cell_length_c [6.9530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3NdAs2]
_chemical_formula_sum '[Li3 Nd1 As2]'
_cell_volume [112.0009]
_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 0.5000 1
Li Li1 1 0.6667 0.3333 0.3555 1
Li Li2 1 0.3333 0.6667 0.6445 1
Nd Nd3 1 0.0000 0.0000 0.0000 1
As As4 1 0.3333 0.6667 0.2576 1
As As5 1 0.6667 0.3333 0.7424 1
] |
mp_20 | mp-1221389 | Mn5Ni8Sn3 | data_[Mn5Ni8Sn3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [14.0031]
_cell_length_b [14.0031]
_cell_length_c [14.0031]
_cell_angle_alpha [17.3373]
_cell_angle_beta [17.3373]
_cell_angle_gamma [17.3373]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn5Ni8Sn3]
_chemical_formula_sum '[Mn5 Ni8 Sn3]'
_cell_volume [212.7790]
_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 0.1245 0.1245 0.1245 1
Mn Mn1 1 0.3735 0.3735 0.3735 1
Mn Mn2 1 0.6264 0.6264 0.6264 1
Mn Mn3 1 0.8755 0.8755 0.8755 1
Mn Mn4 1 0.0000 0.0000 0.0000 1
Ni Ni5 1 0.8127 0.8127 0.8127 1
Ni Ni6 1 0.0600 0.0600 0.0600 1
Ni Ni7 1 0.3145 0.3145 0.3145 1
Ni Ni8 1 0.5627 0.5627 0.5627 1
Ni Ni9 1 0.4373 0.4373 0.4373 1
Ni Ni10 1 0.6855 0.6855 0.6855 1
Ni Ni11 1 0.9400 0.9400 0.9400 1
Ni Ni12 1 0.1873 0.1873 0.1873 1
Sn Sn13 1 0.2508 0.2508 0.2508 1
Sn Sn14 1 0.5000 0.5000 0.5000 1
Sn Sn15 1 0.7492 0.7492 0.7492 1
] |
mp_20 | mp-765618 | Mn6O7F5 | data_[Mn6O7F5]
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 [5.5359]
_cell_length_b [5.5806]
_cell_length_c [7.3626]
_cell_angle_alpha [73.4885]
_cell_angle_beta [72.0613]
_cell_angle_gamma [71.6000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn6O7F5]
_chemical_formula_sum '[Mn6 O7 F5]'
_cell_volume [200.8847]
_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 0.6861 0.6935 0.8379 1
Mn Mn1 1 0.3386 0.3376 0.6741 1
Mn Mn2 1 0.6794 0.6108 0.3117 1
Mn Mn3 1 0.3292 0.3331 0.1644 1
Mn Mn4 1 0.9907 0.9832 0.5027 1
Mn Mn5 1 0.9760 0.0447 0.9990 1
O O6 1 0.0252 0.6437 0.6722 1
O O7 1 0.2261 0.2501 0.9584 1
O O8 1 0.7712 0.7970 0.0259 1
O O9 1 0.4304 0.4130 0.3812 1
O O10 1 0.9733 0.3216 0.3284 1
O O11 1 0.6451 0.0305 0.6732 1
O O12 1 0.6831 0.3447 0.0030 1
F F13 1 0.3657 0.9227 0.3390 1
F F14 1 0.8924 0.8500 0.3058 1
F F15 1 0.5733 0.5773 0.6421 1
F F16 1 0.1127 0.1056 0.6907 1
F F17 1 0.3016 0.7409 0.9903 1
] |
mp_20 | mp-20790 | InPS4 | data_[In1P1S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.1752]
_cell_length_b [6.1752]
_cell_length_c [6.1752]
_cell_angle_alpha [124.2739]
_cell_angle_beta [124.2739]
_cell_angle_gamma [82.7443]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [InPS4]
_chemical_formula_sum '[In1 P1 S4]'
_cell_volume [154.3969]
_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
[
In In0 1 0.0000 0.0000 0.0000 1
P P1 1 0.7500 0.2500 0.5000 1
S S2 1 0.6368 0.1735 0.0739 1
S S3 1 0.0996 0.5629 0.9261 1
S S4 1 0.4371 0.3632 0.5367 1
S S5 1 0.8265 0.9004 0.4633 1
] |
mp_20 | mp-1205315 | LiBiO2 | data_[Li2Bi2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.4924]
_cell_length_b [3.4924]
_cell_length_c [9.5146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiBiO2]
_chemical_formula_sum '[Li2 Bi2 O4]'
_cell_volume [116.0490]
_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 0.5000 0.5000 0.5000 1
Li Li1 1 0.0000 0.0000 0.5000 1
Bi Bi2 1 0.5000 0.0000 0.8146 1
Bi Bi3 1 0.0000 0.5000 0.1854 1
O O4 1 0.5000 0.0000 0.5969 1
O O5 1 0.0000 0.5000 0.4031 1
O O6 1 0.0000 0.5000 0.8283 1
O O7 1 0.5000 0.0000 0.1717 1
] |
mp_20 | mp-1222555 | LuFe2Co2B | data_[Lu2Fe4Co4B2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Lu 1.2700 1.7500 1.0010
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0146]
_cell_length_b [5.0146]
_cell_length_c [6.8428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.2062]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LuFe2Co2B]
_chemical_formula_sum '[Lu2 Fe4 Co4 B2]'
_cell_volume [148.7087]
_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
[
Lu Lu0 1 0.0000 0.0000 0.9972 1
Lu Lu1 1 0.0000 0.0000 0.5059 1
Fe Fe2 1 0.5000 0.0000 0.2861 1
Fe Fe3 1 0.0000 0.5000 0.2861 1
Fe Fe4 1 0.6677 0.3323 0.9969 1
Fe Fe5 1 0.3323 0.6677 0.9969 1
Co Co6 1 0.5000 0.5000 0.7136 1
Co Co7 1 0.5000 0.0000 0.7123 1
Co Co8 1 0.0000 0.5000 0.7123 1
Co Co9 1 0.5000 0.5000 0.2874 1
B B10 1 0.6653 0.3347 0.5028 1
B B11 1 0.3347 0.6653 0.5028 1
] |
mp_20 | mp-30147 | ZrTiAs | data_[Zr2Ti2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.9418]
_cell_length_b [7.9418]
_cell_length_c [7.9418]
_cell_angle_alpha [152.3878]
_cell_angle_beta [152.3878]
_cell_angle_gamma [39.4473]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrTiAs]
_chemical_formula_sum '[Zr2 Ti2 As2]'
_cell_volume [107.4059]
_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 0.6796 0.6796 0.0000 1
Zr Zr1 1 0.3204 0.3204 0.0000 1
Ti Ti2 1 0.5000 0.0000 0.5000 1
Ti Ti3 1 0.0000 0.5000 0.5000 1
As As4 1 0.1288 0.1288 0.0000 1
As As5 1 0.8712 0.8712 0.0000 1
] |
mp_20 | mp-2462 | PrCu5 | data_[Pr1Cu5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.1351]
_cell_length_b [5.1351]
_cell_length_c [4.1026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PrCu5]
_chemical_formula_sum '[Pr1 Cu5]'
_cell_volume [93.6902]
_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
Cu Cu1 1 0.3333 0.6667 0.0000 1
Cu Cu2 1 0.6667 0.3333 0.0000 1
Cu Cu3 1 0.5000 0.0000 0.5000 1
Cu Cu4 1 0.5000 0.5000 0.5000 1
Cu Cu5 1 0.0000 0.5000 0.5000 1
] |
mp_20 | mp-1102578 | Nd3(AgSn)4 | data_[Nd3Ag4Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Ag 1.9300 1.6000 1.0867
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.9666]
_cell_length_b [8.9666]
_cell_length_c [8.9666]
_cell_angle_alpha [149.5861]
_cell_angle_beta [131.1759]
_cell_angle_gamma [58.6165]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd3(AgSn)4]
_chemical_formula_sum '[Nd3 Ag4 Sn4]'
_cell_volume [272.6023]
_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 0.0000 0.5000 1
Nd Nd1 1 0.8704 0.8704 0.0000 1
Nd Nd2 1 0.1296 0.1296 0.0000 1
Ag Ag3 1 0.4746 0.6700 0.8046 1
Ag Ag4 1 0.8653 0.6700 0.1954 1
Ag Ag5 1 0.1347 0.3300 0.8046 1
Ag Ag6 1 0.5254 0.3300 0.1954 1
Sn Sn7 1 0.2850 0.7850 0.5000 1
Sn Sn8 1 0.7150 0.2150 0.5000 1
Sn Sn9 1 0.8058 0.5000 0.3058 1
Sn Sn10 1 0.1942 0.5000 0.6942 1
] |
mp_20 | mp-1215230 | ZrTiMn4 | data_[Zr2Ti2Mn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8423]
_cell_length_b [4.8423]
_cell_length_c [8.0427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrTiMn4]
_chemical_formula_sum '[Zr2 Ti2 Mn8]'
_cell_volume [163.3182]
_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 0.6667 0.3333 0.5692 1
Zr Zr1 1 0.3333 0.6667 0.4308 1
Ti Ti2 1 0.3333 0.6667 0.0589 1
Ti Ti3 1 0.6667 0.3333 0.9411 1
Mn Mn4 1 0.8288 0.1712 0.2407 1
Mn Mn5 1 0.8288 0.6575 0.2407 1
Mn Mn6 1 0.3425 0.1712 0.2407 1
Mn Mn7 1 0.1712 0.8288 0.7593 1
Mn Mn8 1 0.1712 0.3425 0.7593 1
Mn Mn9 1 0.6575 0.8288 0.7593 1
Mn Mn10 1 0.0000 0.0000 0.5000 1
Mn Mn11 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1519250 | SrCaNbFeO6 | data_[Sr1Ca1Nb1Fe1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ca 1.0000 1.8000 1.1400
Nb 1.6000 1.4500 0.8200
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6600]
_cell_length_b [5.6600]
_cell_length_c [5.6600]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrCaNbFeO6]
_chemical_formula_sum '[Sr1 Ca1 Nb1 Fe1 O6]'
_cell_volume [128.2128]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.7500 0.7500 0.7500 1
Ca Ca1 1 0.2500 0.2500 0.2500 1
Nb Nb2 1 0.5000 0.5000 0.5000 1
Fe Fe3 1 0.0000 0.0000 0.0000 1
O O4 1 0.7497 0.2503 0.2503 1
O O5 1 0.2503 0.7497 0.7497 1
O O6 1 0.7497 0.2503 0.7497 1
O O7 1 0.2503 0.7497 0.2503 1
O O8 1 0.7497 0.7497 0.2503 1
O O9 1 0.2503 0.2503 0.7497 1
] |
mp_20 | mp-1222697 | LaSmS2 | data_[La1Sm1S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
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 [7.1288]
_cell_length_b [7.1288]
_cell_length_c [7.1288]
_cell_angle_alpha [33.1144]
_cell_angle_beta [33.1144]
_cell_angle_gamma [33.1144]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LaSmS2]
_chemical_formula_sum '[La1 Sm1 S2]'
_cell_volume [96.2423]
_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
Sm Sm1 1 0.5000 0.5000 0.5000 1
S S2 1 0.2464 0.2464 0.2464 1
S S3 1 0.7536 0.7536 0.7536 1
] |
mp_20 | mp-558830 | ZnTeMoO6 | data_[Zn2Te2Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Te 2.1000 1.4000 1.2933
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 [5.1014]
_cell_length_b [5.3524]
_cell_length_c [9.2058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnTeMoO6]
_chemical_formula_sum '[Zn2 Te2 Mo2 O12]'
_cell_volume [251.3631]
_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 0.5000 0.5000 0.5249 1
Zn Zn1 1 0.0000 0.0000 0.4751 1
Te Te2 1 0.0000 0.5000 0.2600 1
Te Te3 1 0.5000 0.0000 0.7400 1
Mo Mo4 1 0.0000 0.5000 0.8070 1
Mo Mo5 1 0.5000 0.0000 0.1930 1
O O6 1 0.2206 0.3260 0.3969 1
O O7 1 0.7794 0.6740 0.3969 1
O O8 1 0.7372 0.6794 0.7059 1
O O9 1 0.2794 0.8260 0.6031 1
O O10 1 0.6569 0.7876 0.0798 1
O O11 1 0.8431 0.2876 0.9202 1
O O12 1 0.2628 0.3206 0.7059 1
O O13 1 0.7206 0.1740 0.6031 1
O O14 1 0.2372 0.8206 0.2941 1
O O15 1 0.7628 0.1794 0.2941 1
O O16 1 0.1569 0.7124 0.9202 1
O O17 1 0.3431 0.2124 0.0798 1
] |
mp_20 | mp-1206423 | NdIn | data_[Nd1In1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
In 1.7800 1.5500 0.9400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.8820]
_cell_length_b [3.8820]
_cell_length_c [3.8820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NdIn]
_chemical_formula_sum '[Nd1 In1]'
_cell_volume [58.5036]
_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
In In1 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-1188529 | Mn7BiO12 | data_[Mn7Bi1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
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 [6.5576]
_cell_length_b [6.5576]
_cell_length_c [7.6252]
_cell_angle_alpha [54.8542]
_cell_angle_beta [54.8542]
_cell_angle_gamma [69.9987]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn7BiO12]
_chemical_formula_sum '[Mn7 Bi1 O12]'
_cell_volume [219.2107]
_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 0.0055 0.0055 0.4897 1
Mn Mn1 1 0.5003 0.5003 0.0026 1
Mn Mn2 1 0.4966 0.4966 0.5020 1
Mn Mn3 1 0.5142 0.9981 0.9991 1
Mn Mn4 1 0.9981 0.5142 0.9991 1
Mn Mn5 1 0.5001 0.9978 0.4971 1
Mn Mn6 1 0.9978 0.5001 0.4971 1
Bi Bi7 1 0.0326 0.0326 0.9877 1
O O8 1 0.8350 0.8350 0.8503 1
O O9 1 0.1894 0.1894 0.4876 1
O O10 1 0.1742 0.1742 0.1222 1
O O11 1 0.8263 0.8263 0.4810 1
O O12 1 0.6826 0.3002 0.8371 1
O O13 1 0.3002 0.6826 0.8371 1
O O14 1 0.4757 0.1300 0.6874 1
O O15 1 0.1300 0.4757 0.6874 1
O O16 1 0.3230 0.7067 0.1620 1
O O17 1 0.7067 0.3230 0.1620 1
O O18 1 0.4997 0.8601 0.3283 1
O O19 1 0.8601 0.4997 0.3283 1
] |
mp_20 | mp-903 | ZrCr2 | data_[Zr2Cr4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cr 1.6600 1.4000 0.9400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0524]
_cell_length_b [5.0524]
_cell_length_c [5.0524]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrCr2]
_chemical_formula_sum '[Zr2 Cr4]'
_cell_volume [91.1969]
_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 0.2500 0.2500 0.2500 1
Zr Zr1 1 0.0000 0.0000 0.0000 1
Cr Cr2 1 0.6250 0.6250 0.1250 1
Cr Cr3 1 0.6250 0.1250 0.6250 1
Cr Cr4 1 0.1250 0.6250 0.6250 1
Cr Cr5 1 0.6250 0.6250 0.6250 1
] |
mp_20 | mp-1112480 | K2AgAsCl6 | data_[K2Ag1As1Cl6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ag 1.9300 1.6000 1.0867
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.3526]
_cell_length_b [7.3526]
_cell_length_c [7.3526]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2AgAsCl6]
_chemical_formula_sum '[K2 Ag1 As1 Cl6]'
_cell_volume [281.0666]
_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 0.7500 0.7500 0.7500 1
K K1 1 0.2500 0.2500 0.2500 1
Ag Ag2 1 0.5000 0.5000 0.5000 1
As As3 1 0.0000 0.0000 0.0000 1
Cl Cl4 1 0.7585 0.2415 0.2415 1
Cl Cl5 1 0.2415 0.2415 0.7585 1
Cl Cl6 1 0.2415 0.7585 0.7585 1
Cl Cl7 1 0.2415 0.7585 0.2415 1
Cl Cl8 1 0.7585 0.2415 0.7585 1
Cl Cl9 1 0.7585 0.7585 0.2415 1
] |
mp_20 | mp-1101915 | Li2Cu2TeO6 | data_[Li2Cu2Te1O6]
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
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 [5.2189]
_cell_length_b [5.2189]
_cell_length_c [5.4552]
_cell_angle_alpha [104.2964]
_cell_angle_beta [104.2964]
_cell_angle_gamma [112.4379]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Cu2TeO6]
_chemical_formula_sum '[Li2 Cu2 Te1 O6]'
_cell_volume [123.0480]
_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 0.8093 0.1907 0.5000 1
Li Li1 1 0.1907 0.8093 0.5000 1
Cu Cu2 1 0.3361 0.6639 0.0000 1
Cu Cu3 1 0.6639 0.3361 0.0000 1
Te Te4 1 0.0000 0.0000 0.0000 1
O O5 1 0.7629 0.7629 0.1769 1
O O6 1 0.2371 0.2371 0.8231 1
O O7 1 0.0232 0.3556 0.2464 1
O O8 1 0.3556 0.0232 0.2464 1
O O9 1 0.9768 0.6444 0.7537 1
O O10 1 0.6444 0.9768 0.7537 1
] |
mp_20 | mp-1223506 | KBa2Bi2O7 | data_[K1Ba2Bi2O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
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 [11.5788]
_cell_length_b [11.5788]
_cell_length_c [11.5788]
_cell_angle_alpha [158.2359]
_cell_angle_beta [158.2359]
_cell_angle_gamma [30.9701]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KBa2Bi2O7]
_chemical_formula_sum '[K1 Ba2 Bi2 O7]'
_cell_volume [213.2781]
_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 0.6861 0.6861 0.0000 1
Ba Ba1 1 0.5050 0.5050 0.0000 1
Ba Ba2 1 0.3111 0.3111 0.0000 1
Bi Bi3 1 0.9028 0.9028 0.0000 1
Bi Bi4 1 0.1033 0.1033 0.0000 1
O O5 1 0.8079 0.8079 0.0000 1
O O6 1 0.1971 0.1971 0.0000 1
O O7 1 0.9035 0.4035 0.5000 1
O O8 1 0.4035 0.9035 0.5000 1
O O9 1 0.0898 0.5898 0.5000 1
O O10 1 0.5898 0.0898 0.5000 1
O O11 1 0.9999 0.9999 0.0000 1
] |
mp_20 | mp-675458 | La2Te4Pb | data_[La4Te8Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.4507]
_cell_length_b [8.4507]
_cell_length_c [8.4507]
_cell_angle_alpha [109.5508]
_cell_angle_beta [109.5508]
_cell_angle_gamma [109.3121]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La2Te4Pb]
_chemical_formula_sum '[La4 Te8 Pb2]'
_cell_volume [464.5777]
_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 0.3750 0.9962 0.1212 1
La La1 1 0.8750 0.2538 0.8788 1
La La2 1 0.7462 0.6250 0.6212 1
La La3 1 0.0038 0.1250 0.3788 1
Te Te4 1 0.1180 0.5220 0.7480 1
Te Te5 1 0.1201 0.0240 0.7520 1
Te Te6 1 0.6320 0.8799 0.9040 1
Te Te7 1 0.2720 0.3680 0.2480 1
Te Te8 1 0.4780 0.2260 0.5960 1
Te Te9 1 0.7740 0.3701 0.2520 1
Te Te10 1 0.6299 0.8820 0.4040 1
Te Te11 1 0.9760 0.7280 0.0960 1
Pb Pb12 1 0.2500 0.7500 0.5000 1
Pb Pb13 1 0.5000 0.5000 0.0000 1
] |
mp_20 | mp-1212891 | Eu3Sn5 | data_[Eu6Sn10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.6987]
_cell_length_b [6.6987]
_cell_length_c [10.7074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [101.0240]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Eu3Sn5]
_chemical_formula_sum '[Eu6 Sn10]'
_cell_volume [471.6072]
_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
[
Eu Eu0 1 0.7974 0.2026 0.0000 1
Eu Eu1 1 0.2026 0.7974 0.0000 1
Eu Eu2 1 0.2026 0.7974 0.5000 1
Eu Eu3 1 0.7974 0.2026 0.5000 1
Eu Eu4 1 0.6278 0.6278 0.2500 1
Eu Eu5 1 0.3722 0.3722 0.7500 1
Sn Sn6 1 0.0746 0.4963 0.2500 1
Sn Sn7 1 0.9254 0.5037 0.7500 1
Sn Sn8 1 0.4963 0.0746 0.2500 1
Sn Sn9 1 0.5037 0.9254 0.7500 1
Sn Sn10 1 0.0275 0.0275 0.2500 1
Sn Sn11 1 0.9725 0.9725 0.7500 1
Sn Sn12 1 0.3088 0.3088 0.0503 1
Sn Sn13 1 0.6912 0.6912 0.9497 1
Sn Sn14 1 0.6912 0.6912 0.5503 1
Sn Sn15 1 0.3088 0.3088 0.4497 1
] |
mp_20 | mp-27478 | Na3PaF8 | data_[Na3Pa1F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pa 1.5000 1.8000 1.0400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.7561]
_cell_length_b [6.7561]
_cell_length_c [6.7561]
_cell_angle_alpha [131.7044]
_cell_angle_beta [131.7044]
_cell_angle_gamma [70.6964]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na3PaF8]
_chemical_formula_sum '[Na3 Pa1 F8]'
_cell_volume [168.3809]
_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 0.2500 0.7500 0.5000 1
Na Na1 1 0.7500 0.2500 0.5000 1
Na Na2 1 0.5000 0.5000 0.0000 1
Pa Pa3 1 0.0000 0.0000 0.0000 1
F F4 1 0.8842 0.8842 0.5353 1
F F5 1 0.6511 0.6511 0.5353 1
F F6 1 0.1158 0.1158 0.4647 1
F F7 1 0.1158 0.6511 0.0000 1
F F8 1 0.3489 0.3489 0.4647 1
F F9 1 0.3489 0.8842 0.0000 1
F F10 1 0.8842 0.3489 0.0000 1
F F11 1 0.6511 0.1158 0.0000 1
] |
mp_20 | mp-9210 | La(PdO2)2 | data_[La2Pd4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.7078]
_cell_length_b [6.7078]
_cell_length_c [6.7078]
_cell_angle_alpha [126.8819]
_cell_angle_beta [126.8819]
_cell_angle_gamma [78.4434]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La(PdO2)2]
_chemical_formula_sum '[La2 Pd4 O8]'
_cell_volume [186.9738]
_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 0.7500 0.2500 0.5000 1
La La1 1 0.0000 0.0000 0.0000 1
Pd Pd2 1 0.3750 0.6250 0.2500 1
Pd Pd3 1 0.8750 0.6250 0.2500 1
Pd Pd4 1 0.3750 0.6250 0.7500 1
Pd Pd5 1 0.3750 0.1250 0.7500 1
O O6 1 0.5943 0.9511 0.9480 1
O O7 1 0.3963 0.8443 0.1432 1
O O8 1 0.7011 0.2531 0.8568 1
O O9 1 0.0031 0.6463 0.0520 1
O O10 1 0.1557 0.2989 0.5520 1
O O11 1 0.3537 0.4057 0.3568 1
O O12 1 0.7469 0.6037 0.4480 1
O O13 1 0.0489 0.9969 0.6432 1
] |
mp_20 | mp-1217801 | SrTiNb2Bi2PbO12 | data_[Sr1Ti1Nb2Bi2Pb1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
Nb 1.6000 1.4500 0.8200
Bi 2.0200 1.6000 1.0350
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 [3.9493]
_cell_length_b [3.9493]
_cell_length_c [16.7505]
_cell_angle_alpha [83.2299]
_cell_angle_beta [83.2299]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrTiNb2Bi2PbO12]
_chemical_formula_sum '[Sr1 Ti1 Nb2 Bi2 Pb1 O12]'
_cell_volume [257.6017]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.9403 0.9403 0.1193 1
Ti Ti1 1 0.4991 0.4991 0.0017 1
Nb Nb2 1 0.6286 0.6286 0.7428 1
Nb Nb3 1 0.3727 0.3727 0.2546 1
Bi Bi4 1 0.2124 0.2124 0.5752 1
Bi Bi5 1 0.7867 0.7867 0.4267 1
Pb Pb6 1 0.0576 0.0576 0.8849 1
O O7 1 0.5599 0.5599 0.8803 1
O O8 1 0.4396 0.4396 0.1208 1
O O9 1 0.2499 0.7499 0.5003 1
O O10 1 0.7499 0.2499 0.5003 1
O O11 1 0.1218 0.6218 0.7564 1
O O12 1 0.3807 0.8807 0.2386 1
O O13 1 0.8807 0.3807 0.2386 1
O O14 1 0.6218 0.1218 0.7564 1
O O15 1 0.6863 0.6863 0.6275 1
O O16 1 0.3152 0.3152 0.3697 1
O O17 1 0.9985 0.4985 0.0031 1
O O18 1 0.4985 0.9985 0.0031 1
] |
mp_20 | mp-18966 | FeAgO2 | data_[Fe2Ag2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.0826]
_cell_length_b [3.0826]
_cell_length_c [12.5907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeAgO2]
_chemical_formula_sum '[Fe2 Ag2 O4]'
_cell_volume [103.6158]
_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
[
Fe Fe0 1 0.0000 0.0000 0.5000 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
Ag Ag2 1 0.6667 0.3333 0.7500 1
Ag Ag3 1 0.3333 0.6667 0.2500 1
O O4 1 0.3333 0.6667 0.4181 1
O O5 1 0.6667 0.3333 0.9181 1
O O6 1 0.6667 0.3333 0.5819 1
O O7 1 0.3333 0.6667 0.0819 1
] |
mp_20 | mp-15323 | Nd(BOs)4 | data_[Nd2B8Os8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
B 2.0400 0.8500 0.4100
Os 2.2000 1.3000 0.6730
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.6282]
_cell_length_b [7.6282]
_cell_length_c [4.0077]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd(BOs)4]
_chemical_formula_sum '[Nd2 B8 Os8]'
_cell_volume [233.2080]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nd Nd0 1 0.5000 0.5000 0.0000 1
Nd Nd1 1 0.0000 0.0000 0.5000 1
B B2 1 0.6643 0.7806 0.6110 1
B B3 1 0.1643 0.2806 0.8890 1
B B4 1 0.2806 0.8357 0.1110 1
B B5 1 0.7194 0.1643 0.1110 1
B B6 1 0.3357 0.2194 0.6110 1
B B7 1 0.8357 0.7194 0.8890 1
B B8 1 0.2194 0.6643 0.3890 1
B B9 1 0.7806 0.3357 0.3890 1
Os Os10 1 0.3539 0.1066 0.1123 1
Os Os11 1 0.6461 0.8934 0.1123 1
Os Os12 1 0.6066 0.1461 0.6123 1
Os Os13 1 0.1066 0.6461 0.8877 1
Os Os14 1 0.1461 0.3934 0.3877 1
Os Os15 1 0.8539 0.6066 0.3877 1
Os Os16 1 0.8934 0.3539 0.8877 1
Os Os17 1 0.3934 0.8539 0.6123 1
] |
mp_20 | mp-5575 | GdTaO4 | data_[Gd2Ta2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.6358]
_cell_length_b [6.6358]
_cell_length_c [5.1291]
_cell_angle_alpha [69.7156]
_cell_angle_beta [69.7156]
_cell_angle_gamma [115.2505]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GdTaO4]
_chemical_formula_sum '[Gd2 Ta2 O8]'
_cell_volume [155.6771]
_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
[
Gd Gd0 1 0.6318 0.3682 0.7500 1
Gd Gd1 1 0.3682 0.6318 0.2500 1
Ta Ta2 1 0.1003 0.8997 0.7500 1
Ta Ta3 1 0.8997 0.1003 0.2500 1
O O4 1 0.7910 0.7276 0.2081 1
O O5 1 0.2724 0.2090 0.2919 1
O O6 1 0.2090 0.2724 0.7919 1
O O7 1 0.7276 0.7910 0.7081 1
O O8 1 0.3623 0.9467 0.8404 1
O O9 1 0.0533 0.6377 0.6596 1
O O10 1 0.6377 0.0533 0.1596 1
O O11 1 0.9467 0.3623 0.3404 1
] |
mp_20 | mp-981312 | ZrCu2Hg | data_[Zr1Cu2Hg1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
Hg 2.0000 1.5000 1.2450
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.5336]
_cell_length_b [4.5336]
_cell_length_c [4.5336]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrCu2Hg]
_chemical_formula_sum '[Zr1 Cu2 Hg1]'
_cell_volume [65.8910]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
Cu Cu1 1 0.7500 0.7500 0.7500 1
Cu Cu2 1 0.2500 0.2500 0.2500 1
Hg Hg3 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-982380 | Li2Mg | data_[Li4Mg2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mg 1.3100 1.5000 0.8600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.8789]
_cell_length_b [5.8789]
_cell_length_c [7.2903]
_cell_angle_alpha [74.4137]
_cell_angle_beta [74.4137]
_cell_angle_gamma [30.5761]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2Mg]
_chemical_formula_sum '[Li4 Mg2]'
_cell_volume [123.0969]
_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 0.9989 0.9989 0.0015 1
Li Li1 1 0.2779 0.2779 0.9439 1
Li Li2 1 0.6657 0.6657 0.6683 1
Li Li3 1 0.3333 0.3333 0.3344 1
Mg Mg4 1 0.9425 0.9425 0.6146 1
Mg Mg5 1 0.6150 0.6150 0.2707 1
] |
mp_20 | mp-20066 | CO2 | data_[C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [5.8027]
_cell_length_b [5.8027]
_cell_length_c [5.8027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CO2]
_chemical_formula_sum '[C4 O8]'
_cell_volume [195.3845]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
C C0 1 0.0000 0.0000 0.0000 1
C C1 1 0.5000 0.0000 0.5000 1
C C2 1 0.5000 0.5000 0.0000 1
C C3 1 0.0000 0.5000 0.5000 1
O O4 1 0.1169 0.1169 0.1169 1
O O5 1 0.3831 0.8831 0.6169 1
O O6 1 0.6169 0.3831 0.8831 1
O O7 1 0.8831 0.6169 0.3831 1
O O8 1 0.8831 0.8831 0.8831 1
O O9 1 0.6169 0.1169 0.3831 1
O O10 1 0.3831 0.6169 0.1169 1
O O11 1 0.1169 0.3831 0.6169 1
] |
mp_20 | mp-1225340 | Eu2CuTe4 | data_[Eu2Cu1Te4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
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 [4.4701]
_cell_length_b [4.4701]
_cell_length_c [10.1024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Eu2CuTe4]
_chemical_formula_sum '[Eu2 Cu1 Te4]'
_cell_volume [201.8676]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 1 0.0000 0.5000 0.2594 1
Eu Eu1 1 0.5000 0.0000 0.7406 1
Cu Cu2 1 0.5000 0.5000 0.5000 1
Te Te3 1 0.5000 0.0000 0.3586 1
Te Te4 1 0.0000 0.5000 0.6414 1
Te Te5 1 0.5000 0.5000 0.0000 1
Te Te6 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1103936 | Er(MnSn)6 | data_[Er1Mn6Sn6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4539]
_cell_length_b [5.4539]
_cell_length_c [9.0028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Er(MnSn)6]
_chemical_formula_sum '[Er1 Mn6 Sn6]'
_cell_volume [231.9107]
_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
[
Er Er0 1 0.0000 0.0000 0.0000 1
Mn Mn1 1 0.5000 0.5000 0.7514 1
Mn Mn2 1 0.5000 0.0000 0.7514 1
Mn Mn3 1 0.0000 0.5000 0.7514 1
Mn Mn4 1 0.5000 0.5000 0.2486 1
Mn Mn5 1 0.5000 0.0000 0.2486 1
Mn Mn6 1 0.0000 0.5000 0.2486 1
Sn Sn7 1 0.6667 0.3333 0.0000 1
Sn Sn8 1 0.3333 0.6667 0.0000 1
Sn Sn9 1 0.6667 0.3333 0.5000 1
Sn Sn10 1 0.3333 0.6667 0.5000 1
Sn Sn11 1 0.0000 0.0000 0.6667 1
Sn Sn12 1 0.0000 0.0000 0.3333 1
] |
mp_20 | mp-1523171 | NaEuZrSbO6 | data_[Na1Eu1Zr1Sb1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Eu 1.2000 1.8500 1.1985
Zr 1.3300 1.5500 0.8600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7671]
_cell_length_b [5.7671]
_cell_length_c [5.7671]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaEuZrSbO6]
_chemical_formula_sum '[Na1 Eu1 Zr1 Sb1 O6]'
_cell_volume [135.6314]
_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 0.2500 0.2500 0.2500 1
Eu Eu1 1 0.7500 0.7500 0.7500 1
Zr Zr2 1 0.5000 0.5000 0.5000 1
Sb Sb3 1 0.0000 0.0000 0.0000 1
O O4 1 0.7562 0.2438 0.2438 1
O O5 1 0.2438 0.7562 0.7562 1
O O6 1 0.7562 0.2438 0.7562 1
O O7 1 0.2438 0.7562 0.2438 1
O O8 1 0.7562 0.7562 0.2438 1
O O9 1 0.2438 0.2438 0.7562 1
] |
mp_20 | mp-1220689 | Nb(ZnGa)3 | data_[Nb1Zn3Ga3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Zn 1.6500 1.3500 0.8800
Ga 1.8100 1.3000 0.7600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6433]
_cell_length_b [5.6433]
_cell_length_c [5.6433]
_cell_angle_alpha [58.0826]
_cell_angle_beta [58.0826]
_cell_angle_gamma [58.0826]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb(ZnGa)3]
_chemical_formula_sum '[Nb1 Zn3 Ga3]'
_cell_volume [121.4941]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 1 0.0000 0.0000 0.0000 1
Zn Zn1 1 0.0000 0.0000 0.5000 1
Zn Zn2 1 0.5000 0.0000 0.0000 1
Zn Zn3 1 0.0000 0.5000 0.0000 1
Ga Ga4 1 0.5000 0.5000 0.0000 1
Ga Ga5 1 0.0000 0.5000 0.5000 1
Ga Ga6 1 0.5000 0.0000 0.5000 1
] |
mp_20 | mp-1114295 | Cs2TlCuBr6 | data_[Cs2Tl1Cu1Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tl 1.6200 1.9000 1.3325
Cu 1.9000 1.3500 0.8200
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.8312]
_cell_length_b [7.8312]
_cell_length_c [7.8312]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cs2TlCuBr6]
_chemical_formula_sum '[Cs2 Tl1 Cu1 Br6]'
_cell_volume [339.6059]
_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
Tl Tl2 1 0.0000 0.0000 0.0000 1
Cu Cu3 1 0.5000 0.5000 0.5000 1
Br Br4 1 0.7369 0.2631 0.2631 1
Br Br5 1 0.2631 0.2631 0.7369 1
Br Br6 1 0.2631 0.7369 0.7369 1
Br Br7 1 0.2631 0.7369 0.2631 1
Br Br8 1 0.7369 0.2631 0.7369 1
Br Br9 1 0.7369 0.7369 0.2631 1
] |
mp_20 | mp-1217593 | TbAl7Fe5 | data_[Tb1Al7Fe5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
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 [6.6174]
_cell_length_b [6.6174]
_cell_length_c [6.6174]
_cell_angle_alpha [135.4386]
_cell_angle_beta [98.5182]
_cell_angle_gamma [98.0119]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TbAl7Fe5]
_chemical_formula_sum '[Tb1 Al7 Fe5]'
_cell_volume [188.1449]
_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 0.0049 0.0000 0.0049 1
Al Al1 1 0.6595 0.0000 0.6595 1
Al Al2 1 0.3398 0.0000 0.3398 1
Al Al3 1 0.3342 0.3427 0.9915 1
Al Al4 1 0.6489 0.6573 0.9915 1
Al Al5 1 0.7736 0.5000 0.2736 1
Al Al6 1 0.7930 0.2887 0.5043 1
Al Al7 1 0.2156 0.7113 0.5043 1
Fe Fe8 1 0.4990 0.4982 0.4967 1
Fe Fe9 1 0.4990 0.0023 0.0008 1
Fe Fe10 1 0.9984 0.9977 0.4967 1
Fe Fe11 1 0.9984 0.5018 0.0008 1
Fe Fe12 1 0.2357 0.5000 0.7357 1
] |
mp_20 | mp-4002 | Li2ZrF6 | data_[Li2Zr1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Zr 1.3300 1.5500 0.8600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0698]
_cell_length_b [5.0698]
_cell_length_c [4.7246]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2ZrF6]
_chemical_formula_sum '[Li2 Zr1 F6]'
_cell_volume [105.1678]
_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 0.6667 0.3333 0.5000 1
Li Li1 1 0.3333 0.6667 0.5000 1
Zr Zr2 1 0.0000 0.0000 0.0000 1
F F3 1 0.0000 0.3274 0.2557 1
F F4 1 0.6726 0.6726 0.2557 1
F F5 1 0.0000 0.6726 0.7443 1
F F6 1 0.6726 0.0000 0.7443 1
F F7 1 0.3274 0.3274 0.7443 1
F F8 1 0.3274 0.0000 0.2557 1
] |
mp_20 | mp-1219212 | Sm2Al4Fe13 | data_[Sm2Al4Fe13]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
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 [6.4980]
_cell_length_b [6.4980]
_cell_length_c [6.4980]
_cell_angle_alpha [82.2796]
_cell_angle_beta [82.2796]
_cell_angle_gamma [82.2796]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sm2Al4Fe13]
_chemical_formula_sum '[Sm2 Al4 Fe13]'
_cell_volume [267.5200]
_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 0.6538 0.6538 0.6538 1
Sm Sm1 1 0.3446 0.3446 0.3446 1
Al Al2 1 0.0906 0.0906 0.0906 1
Al Al3 1 0.9958 0.9958 0.5117 1
Al Al4 1 0.5117 0.9958 0.9958 1
Al Al5 1 0.9958 0.5117 0.9958 1
Fe Fe6 1 0.7115 0.2919 0.0019 1
Fe Fe7 1 0.0019 0.7115 0.2919 1
Fe Fe8 1 0.2919 0.0019 0.7115 1
Fe Fe9 1 0.0019 0.2919 0.7115 1
Fe Fe10 1 0.7115 0.0019 0.2919 1
Fe Fe11 1 0.2919 0.7115 0.0019 1
Fe Fe12 1 0.3379 0.3379 0.8402 1
Fe Fe13 1 0.8402 0.3379 0.3379 1
Fe Fe14 1 0.3379 0.8402 0.3379 1
Fe Fe15 1 0.6571 0.6571 0.1656 1
Fe Fe16 1 0.1656 0.6571 0.6571 1
Fe Fe17 1 0.6571 0.1656 0.6571 1
Fe Fe18 1 0.9012 0.9012 0.9012 1
] |
mp_20 | mp-1018764 | Li3HoSb2 | data_[Li3Ho1Sb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ho 1.2300 1.7500 1.0410
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.5426]
_cell_length_b [4.5426]
_cell_length_c [7.1497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3HoSb2]
_chemical_formula_sum '[Li3 Ho1 Sb2]'
_cell_volume [127.7721]
_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 0.6667 0.3333 0.3511 1
Li Li1 1 0.3333 0.6667 0.6489 1
Li Li2 1 0.0000 0.0000 0.5000 1
Ho Ho3 1 0.0000 0.0000 0.0000 1
Sb Sb4 1 0.6667 0.3333 0.7538 1
Sb Sb5 1 0.3333 0.6667 0.2462 1
] |
mp_20 | mp-25279 | V2O5 | data_[V4O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.6187]
_cell_length_b [4.7973]
_cell_length_c [11.5515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V2O5]
_chemical_formula_sum '[V4 O10]'
_cell_volume [200.5314]
_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 0.0000 0.6117 0.6495 1
V V1 1 0.5000 0.3883 0.8505 1
V V2 1 0.5000 0.3883 0.1495 1
V V3 1 0.0000 0.6117 0.3505 1
O O4 1 0.5000 0.5117 0.6818 1
O O5 1 0.0000 0.4883 0.8182 1
O O6 1 0.0000 0.4883 0.1818 1
O O7 1 0.5000 0.5117 0.3182 1
O O8 1 0.0000 0.9471 0.3550 1
O O9 1 0.5000 0.0529 0.1450 1
O O10 1 0.5000 0.0529 0.8550 1
O O11 1 0.5000 0.4987 0.0000 1
O O12 1 0.0000 0.5013 0.5000 1
O O13 1 0.0000 0.9471 0.6450 1
] |
mp_20 | mp-1216123 | Y2Al3Fe | data_[Y2Al3Fe1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
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 [5.4147]
_cell_length_b [5.4147]
_cell_length_c [5.4147]
_cell_angle_alpha [61.0116]
_cell_angle_beta [61.0116]
_cell_angle_gamma [61.0116]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y2Al3Fe]
_chemical_formula_sum '[Y2 Al3 Fe1]'
_cell_volume [114.8135]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.6258 0.6258 0.6258 1
Y Y1 1 0.3742 0.3742 0.3742 1
Al Al2 1 0.0000 0.5000 0.0000 1
Al Al3 1 0.5000 0.0000 0.0000 1
Al Al4 1 0.0000 0.0000 0.5000 1
Fe Fe5 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-29644 | GeBi4Te7 | data_[Ge1Bi4Te7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ge 2.0100 1.2500 0.7700
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4127]
_cell_length_b [4.4127]
_cell_length_c [24.6714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GeBi4Te7]
_chemical_formula_sum '[Ge1 Bi4 Te7]'
_cell_volume [416.0371]
_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
[
Ge Ge0 1 0.0000 0.0000 0.0000 1
Bi Bi1 1 0.3333 0.6667 0.8472 1
Bi Bi2 1 0.6667 0.3333 0.4166 1
Bi Bi3 1 0.3333 0.6667 0.5834 1
Bi Bi4 1 0.6667 0.3333 0.1528 1
Te Te5 1 0.6667 0.3333 0.9324 1
Te Te6 1 0.0000 0.0000 0.5000 1
Te Te7 1 0.0000 0.0000 0.7767 1
Te Te8 1 0.0000 0.0000 0.2233 1
Te Te9 1 0.3333 0.6667 0.0676 1
Te Te10 1 0.3333 0.6667 0.3462 1
Te Te11 1 0.6667 0.3333 0.6538 1
] |
mp_20 | mp-971739 | ZnCuPt2 | data_[Zn1Cu1Pt2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cu 1.9000 1.3500 0.8200
Pt 2.2800 1.3500 0.8050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.3101]
_cell_length_b [4.3101]
_cell_length_c [4.3101]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnCuPt2]
_chemical_formula_sum '[Zn1 Cu1 Pt2]'
_cell_volume [56.6169]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.0000 1
Cu Cu1 1 0.5000 0.5000 0.5000 1
Pt Pt2 1 0.2500 0.2500 0.2500 1
Pt Pt3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-1216573 | TmAlNi4 | data_[Tm1Al1Ni4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
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 [4.8581]
_cell_length_b [4.8581]
_cell_length_c [4.0199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [118.4556]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TmAlNi4]
_chemical_formula_sum '[Tm1 Al1 Ni4]'
_cell_volume [83.4139]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 1 0.5000 0.5000 0.0000 1
Al Al1 1 0.0000 0.0000 0.5000 1
Ni Ni2 1 0.1665 0.8335 0.0000 1
Ni Ni3 1 0.8335 0.1665 0.0000 1
Ni Ni4 1 0.0000 0.5000 0.5000 1
Ni Ni5 1 0.5000 0.0000 0.5000 1
] |
mp_20 | mp-1218520 | SrAl2O4 | data_[Sr2Al4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.2106]
_cell_length_b [5.2106]
_cell_length_c [8.6705]
_cell_angle_alpha [86.6399]
_cell_angle_beta [86.6399]
_cell_angle_gamma [59.7810]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [SrAl2O4]
_chemical_formula_sum '[Sr2 Al4 O8]'
_cell_volume [202.9473]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 1 0.9914 0.0118 0.7514 1
Sr Sr1 1 0.9882 0.0086 0.2486 1
Al Al2 1 0.6757 0.6588 0.4454 1
Al Al3 1 0.3412 0.3243 0.5546 1
Al Al4 1 0.3483 0.3136 0.9455 1
Al Al5 1 0.6864 0.6517 0.0545 1
O O6 1 0.4327 0.2184 0.7497 1
O O7 1 0.7816 0.5673 0.2503 1
O O8 1 0.6238 0.0214 0.4540 1
O O9 1 0.3388 0.6612 0.5000 1
O O10 1 0.9786 0.3762 0.5460 1
O O11 1 0.3543 0.0006 0.0418 1
O O12 1 0.6482 0.3518 0.0000 1
O O13 1 0.9994 0.6457 0.9582 1
] |
mp_20 | mp-10246 | Na2PtS2 | data_[Na4Pt2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Pt 2.2800 1.3500 0.8050
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5513]
_cell_length_b [5.5513]
_cell_length_c [10.9606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [142.2323]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2PtS2]
_chemical_formula_sum '[Na4 Pt2 S4]'
_cell_volume [206.8698]
_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 0.8283 0.1717 0.0941 1
Na Na1 1 0.1717 0.8283 0.5941 1
Na Na2 1 0.5691 0.4309 0.8774 1
Na Na3 1 0.4309 0.5691 0.3774 1
Pt Pt4 1 0.1346 0.8654 0.2540 1
Pt Pt5 1 0.8654 0.1346 0.7540 1
S S6 1 0.4482 0.5518 0.6367 1
S S7 1 0.5518 0.4482 0.1367 1
S S8 1 0.2829 0.7171 0.8718 1
S S9 1 0.7171 0.2829 0.3718 1
] |
mp_20 | mp-1227786 | Ca2TiSi2SnO10 | data_[Ca2Ti1Si2Sn1O10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5641]
_cell_length_b [5.5700]
_cell_length_c [7.2228]
_cell_angle_alpha [104.0840]
_cell_angle_beta [104.2301]
_cell_angle_gamma [105.6634]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca2TiSi2SnO10]
_chemical_formula_sum '[Ca2 Ti1 Si2 Sn1 O10]'
_cell_volume [197.0842]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.1728 0.8380 0.7553 1
Ca Ca1 1 0.8272 0.1620 0.2447 1
Ti Ti2 1 0.5000 0.5000 0.0000 1
Si Si3 1 0.1761 0.8145 0.2465 1
Si Si4 1 0.8239 0.1855 0.7535 1
Sn Sn5 1 0.5000 0.5000 0.5000 1
O O6 1 0.2378 0.1092 0.4066 1
O O7 1 0.1214 0.2514 0.9128 1
O O8 1 0.7622 0.8908 0.5934 1
O O9 1 0.8786 0.7486 0.0872 1
O O10 1 0.5773 0.4217 0.2409 1
O O11 1 0.4227 0.5783 0.7591 1
O O12 1 0.6104 0.1894 0.8783 1
O O13 1 0.1735 0.6072 0.3767 1
O O14 1 0.3896 0.8106 0.1217 1
O O15 1 0.8265 0.3928 0.6233 1
] |
mp_20 | mp-1251059 | MgSi2SnO6 | data_[Mg2Si4Sn2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Si 1.9000 1.1000 0.5400
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.3017]
_cell_length_b [7.3017]
_cell_length_c [5.5121]
_cell_angle_alpha [75.5261]
_cell_angle_beta [75.5261]
_cell_angle_gamma [84.5589]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgSi2SnO6]
_chemical_formula_sum '[Mg2 Si4 Sn2 O12]'
_cell_volume [275.3543]
_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 0.7238 0.2762 0.2500 1
Mg Mg1 1 0.2762 0.7238 0.7500 1
Si Si2 1 0.8147 0.6271 0.7800 1
Si Si3 1 0.3729 0.1853 0.7200 1
Si Si4 1 0.6271 0.8147 0.2800 1
Si Si5 1 0.1853 0.3729 0.2200 1
Sn Sn6 1 0.8617 0.1383 0.7500 1
Sn Sn7 1 0.1383 0.8617 0.2500 1
O O8 1 0.7028 0.7100 0.5447 1
O O9 1 0.2900 0.2972 0.9553 1
O O10 1 0.2972 0.2900 0.4553 1
O O11 1 0.7100 0.7028 0.0447 1
O O12 1 0.7896 0.3985 0.8809 1
O O13 1 0.6015 0.2104 0.6191 1
O O14 1 0.2104 0.6015 0.1191 1
O O15 1 0.3985 0.7896 0.3809 1
O O16 1 0.6856 0.0341 0.1734 1
O O17 1 0.9659 0.3144 0.3266 1
O O18 1 0.0341 0.6856 0.6734 1
O O19 1 0.3144 0.9659 0.8266 1
] |
mp_20 | mp-569818 | Er3Si3Ni | data_[Er6Si6Ni2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Si 1.9000 1.1000 0.5400
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5402]
_cell_length_b [5.5402]
_cell_length_c [13.4429]
_cell_angle_alpha [71.0274]
_cell_angle_beta [71.0274]
_cell_angle_gamma [44.1556]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Er3Si3Ni]
_chemical_formula_sum '[Er6 Si6 Ni2]'
_cell_volume [269.1586]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 1 0.4697 0.4697 0.3803 1
Er Er1 1 0.6021 0.6021 0.0786 1
Er Er2 1 0.7470 0.7470 0.7724 1
Er Er3 1 0.5303 0.5303 0.6197 1
Er Er4 1 0.3979 0.3979 0.9214 1
Er Er5 1 0.2530 0.2530 0.2276 1
Si Si6 1 0.8638 0.8638 0.5433 1
Si Si7 1 0.9544 0.9544 0.2360 1
Si Si8 1 0.8860 0.8860 0.0761 1
Si Si9 1 0.1140 0.1140 0.9239 1
Si Si10 1 0.1362 0.1362 0.4567 1
Si Si11 1 0.0456 0.0456 0.7640 1
Ni Ni12 1 0.7525 0.7525 0.4025 1
Ni Ni13 1 0.2475 0.2475 0.5975 1
] |
mp_20 | mp-1206599 | Sm(AlGe)2 | data_[Sm1Al2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Al 1.6100 1.2500 0.6750
Ge 2.0100 1.2500 0.7700
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.3196]
_cell_length_b [4.3196]
_cell_length_c [6.7417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sm(AlGe)2]
_chemical_formula_sum '[Sm1 Al2 Ge2]'
_cell_volume [108.9409]
_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 0.0000 0.0000 1
Al Al1 1 0.6667 0.3333 0.3569 1
Al Al2 1 0.3333 0.6667 0.6431 1
Ge Ge3 1 0.6667 0.3333 0.7378 1
Ge Ge4 1 0.3333 0.6667 0.2622 1
] |
mp_20 | mp-19035 | BaFeO3 | data_[Ba1Fe1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.0330]
_cell_length_b [4.0330]
_cell_length_c [4.0330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaFeO3]
_chemical_formula_sum '[Ba1 Fe1 O3]'
_cell_volume [65.5993]
_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
Fe Fe1 1 0.0000 0.0000 0.0000 1
O O2 1 0.5000 0.0000 0.0000 1
O O3 1 0.0000 0.5000 0.0000 1
O O4 1 0.0000 0.0000 0.5000 1
] |
mp_20 | mp-865927 | AcTiO3 | data_[Ac1Ti1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ac 1.1000 1.9500 1.2600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.0148]
_cell_length_b [4.0148]
_cell_length_c [4.0148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AcTiO3]
_chemical_formula_sum '[Ac1 Ti1 O3]'
_cell_volume [64.7137]
_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
[
Ac Ac0 1 0.0000 0.0000 0.0000 1
Ti Ti1 1 0.5000 0.5000 0.5000 1
O O2 1 0.5000 0.5000 0.0000 1
O O3 1 0.5000 0.0000 0.5000 1
O O4 1 0.0000 0.5000 0.5000 1
] |
mp_20 | mp-1783 | MnS | data_[Mn1S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.9124]
_cell_length_b [3.9124]
_cell_length_c [3.9124]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MnS]
_chemical_formula_sum '[Mn1 S1]'
_cell_volume [42.3449]
_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 0.2500 0.2500 0.2500 1
S S1 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1190287 | LiCO2 | data_[Li4C4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
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 [3.5719]
_cell_length_b [5.1999]
_cell_length_c [9.1323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6391]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiCO2]
_chemical_formula_sum '[Li4 C4 O8]'
_cell_volume [169.0637]
_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 0.5478 0.4870 0.2090 1
Li Li1 1 0.0478 0.0130 0.7090 1
Li Li2 1 0.4522 0.5130 0.7910 1
Li Li3 1 0.9522 0.9870 0.2910 1
C C4 1 0.3930 0.6315 0.4929 1
C C5 1 0.8930 0.8685 0.9929 1
C C6 1 0.6070 0.3685 0.5071 1
C C7 1 0.1070 0.1315 0.0071 1
O O8 1 0.3597 0.7338 0.3664 1
O O9 1 0.8597 0.7662 0.8664 1
O O10 1 0.6403 0.2662 0.6336 1
O O11 1 0.1403 0.2338 0.1336 1
O O12 1 0.2692 0.7190 0.6087 1
O O13 1 0.7692 0.7810 0.1087 1
O O14 1 0.7308 0.2810 0.3913 1
O O15 1 0.2308 0.2190 0.8913 1
] |
mp_20 | mp-1224152 | Ho(VFe5)2 | data_[Ho1V2Fe10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.6930]
_cell_length_b [6.4334]
_cell_length_c [6.4334]
_cell_angle_alpha [97.3052]
_cell_angle_beta [111.3914]
_cell_angle_gamma [68.6086]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ho(VFe5)2]
_chemical_formula_sum '[Ho1 V2 Fe10]'
_cell_volume [168.3924]
_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 0.0000 0.0000 0.0000 1
V V1 1 0.0000 0.3586 0.3586 1
V V2 1 0.0000 0.6414 0.6414 1
Fe Fe3 1 0.5000 0.0000 0.5000 1
Fe Fe4 1 0.0000 0.0000 0.5000 1
Fe Fe5 1 0.5000 0.5000 0.0000 1
Fe Fe6 1 0.0000 0.5000 0.0000 1
Fe Fe7 1 0.7254 0.7746 0.2254 1
Fe Fe8 1 0.2746 0.2254 0.7746 1
Fe Fe9 1 0.5000 0.7731 0.7731 1
Fe Fe10 1 0.5000 0.2269 0.2269 1
Fe Fe11 1 0.6406 0.3594 0.6406 1
Fe Fe12 1 0.3594 0.6406 0.3594 1
] |
mp_20 | mp-1184636 | HfThTc2 | data_[Hf1Th1Tc2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Th 1.3000 1.8000 1.0800
Tc 1.9000 1.3500 0.7417
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.8181]
_cell_length_b [4.8181]
_cell_length_c [4.8181]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HfThTc2]
_chemical_formula_sum '[Hf1 Th1 Tc2]'
_cell_volume [79.0865]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 1 0.5000 0.5000 0.5000 1
Th Th1 1 0.0000 0.0000 0.0000 1
Tc Tc2 1 0.2500 0.2500 0.2500 1
Tc Tc3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-1219936 | Pd7O8 | data_[Pd7O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.7561]
_cell_length_b [5.7561]
_cell_length_c [5.7561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pd7O8]
_chemical_formula_sum '[Pd7 O8]'
_cell_volume [190.7153]
_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
[
Pd Pd0 1 0.5000 0.5000 0.5000 1
Pd Pd1 1 0.0000 0.5000 0.7558 1
Pd Pd2 1 0.5000 0.2442 0.0000 1
Pd Pd3 1 0.7558 0.0000 0.5000 1
Pd Pd4 1 0.0000 0.5000 0.2442 1
Pd Pd5 1 0.5000 0.7558 0.0000 1
Pd Pd6 1 0.2442 0.0000 0.5000 1
O O7 1 0.7353 0.2647 0.7353 1
O O8 1 0.2647 0.7353 0.2647 1
O O9 1 0.7353 0.7353 0.2647 1
O O10 1 0.2647 0.2647 0.7353 1
O O11 1 0.2647 0.7353 0.7353 1
O O12 1 0.7353 0.2647 0.2647 1
O O13 1 0.2647 0.2647 0.2647 1
O O14 1 0.7353 0.7353 0.7353 1
] |
mp_20 | mp-569548 | CsAuBr3 | data_[Cs2Au2Br6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Au 2.5400 1.3500 1.0700
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.1136]
_cell_length_b [8.1136]
_cell_length_c [8.1136]
_cell_angle_alpha [121.5039]
_cell_angle_beta [121.5039]
_cell_angle_gamma [87.4144]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsAuBr3]
_chemical_formula_sum '[Cs2 Au2 Br6]'
_cell_volume [368.6914]
_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 0.2500 0.7500 0.5000 1
Cs Cs1 1 0.7500 0.2500 0.5000 1
Au Au2 1 0.0000 0.0000 0.0000 1
Au Au3 1 0.5000 0.5000 0.0000 1
Br Br4 1 0.2899 0.2899 0.0000 1
Br Br5 1 0.2246 0.7754 0.0000 1
Br Br6 1 0.7101 0.7101 0.0000 1
Br Br7 1 0.2246 0.2246 0.4492 1
Br Br8 1 0.7754 0.2246 0.0000 1
Br Br9 1 0.7754 0.7754 0.5508 1
] |
mp_20 | mp-1079656 | TmAgS2 | data_[Tm2Ag2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Ag 1.9300 1.6000 1.0867
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.0982]
_cell_length_b [7.0982]
_cell_length_c [7.0982]
_cell_angle_alpha [135.4529]
_cell_angle_beta [135.4529]
_cell_angle_gamma [64.8273]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TmAgS2]
_chemical_formula_sum '[Tm2 Ag2 S4]'
_cell_volume [173.4975]
_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
[
Tm Tm0 1 0.7538 0.2538 0.5000 1
Tm Tm1 1 0.0038 0.0038 0.0000 1
Ag Ag2 1 0.2189 0.7189 0.5000 1
Ag Ag3 1 0.4689 0.4689 0.0000 1
S S4 1 0.9826 0.4826 0.5000 1
S S5 1 0.2326 0.2326 0.0000 1
S S6 1 0.5292 0.0292 0.5000 1
S S7 1 0.7792 0.7792 0.0000 1
] |
mp_20 | mp-567597 | Bi | data_[Bi1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.2779]
_cell_length_b [3.2779]
_cell_length_c [3.2779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Bi]
_chemical_formula_sum '[Bi1]'
_cell_volume [35.2197]
_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
[
Bi Bi0 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-1209398 | Rb3LuV2O8 | data_[Rb3Lu1V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Lu 1.2700 1.7500 1.0010
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 [6.0234]
_cell_length_b [6.0234]
_cell_length_c [7.9387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb3LuV2O8]
_chemical_formula_sum '[Rb3 Lu1 V2 O8]'
_cell_volume [249.4346]
_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 0.3333 0.6667 0.7039 1
Rb Rb1 1 0.6667 0.3333 0.2961 1
Rb Rb2 1 0.0000 0.0000 0.0000 1
Lu Lu3 1 0.0000 0.0000 0.5000 1
V V4 1 0.3333 0.6667 0.2612 1
V V5 1 0.6667 0.3333 0.7388 1
O O6 1 0.3333 0.6667 0.0486 1
O O7 1 0.6667 0.3333 0.9514 1
O O8 1 0.1730 0.8270 0.3355 1
O O9 1 0.8270 0.1730 0.6645 1
O O10 1 0.1730 0.3461 0.3355 1
O O11 1 0.8270 0.6539 0.6645 1
O O12 1 0.6539 0.8270 0.3355 1
O O13 1 0.3461 0.1730 0.6645 1
] |
mp_20 | mp-1227045 | CaH2Pd | data_[Ca1H2Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
H 2.2000 0.2500 0.0000
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.7287]
_cell_length_b [3.7287]
_cell_length_c [3.5527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaH2Pd]
_chemical_formula_sum '[Ca1 H2 Pd1]'
_cell_volume [49.3949]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 1 0.5000 0.5000 0.5000 1
H H1 1 0.5000 0.0000 0.0000 1
H H2 1 0.0000 0.5000 0.0000 1
Pd Pd3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-865560 | Y2AlZn | data_[Y2Al1Zn1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Al 1.6100 1.2500 0.6750
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0939]
_cell_length_b [5.0939]
_cell_length_c [5.0939]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Y2AlZn]
_chemical_formula_sum '[Y2 Al1 Zn1]'
_cell_volume [93.4637]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 1 0.2500 0.2500 0.2500 1
Y Y1 1 0.7500 0.7500 0.7500 1
Al Al2 1 0.5000 0.5000 0.5000 1
Zn Zn3 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1219830 | Pr3MgAl2 | data_[Pr3Mg1Al2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.7412]
_cell_length_b [3.7412]
_cell_length_c [11.8466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pr3MgAl2]
_chemical_formula_sum '[Pr3 Mg1 Al2]'
_cell_volume [165.8140]
_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 0.5000 0.5000 0.1787 1
Pr Pr1 1 0.5000 0.5000 0.5000 1
Pr Pr2 1 0.5000 0.5000 0.8213 1
Mg Mg3 1 0.0000 0.0000 0.0000 1
Al Al4 1 0.0000 0.0000 0.3334 1
Al Al5 1 0.0000 0.0000 0.6666 1
] |
mp_20 | mp-977568 | ZrSnPd2 | data_[Zr1Sn1Pd2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Sn 1.9600 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.7016]
_cell_length_b [4.7016]
_cell_length_c [4.7016]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZrSnPd2]
_chemical_formula_sum '[Zr1 Sn1 Pd2]'
_cell_volume [73.4869]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 1 0.0000 0.0000 0.0000 1
Sn Sn1 1 0.5000 0.5000 0.5000 1
Pd Pd2 1 0.2500 0.2500 0.2500 1
Pd Pd3 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-505531 | FeS | data_[Fe2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.5956]
_cell_length_b [3.5956]
_cell_length_c [5.4544]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [FeS]
_chemical_formula_sum '[Fe2 S2]'
_cell_volume [70.5150]
_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
[
Fe Fe0 1 0.5000 0.5000 0.0000 1
Fe Fe1 1 0.0000 0.0000 0.0000 1
S S2 1 0.5000 0.0000 0.2221 1
S S3 1 0.0000 0.5000 0.7779 1
] |
mp_20 | mp-1111651 | K2NaAsCl6 | data_[K2Na1As1Cl6]
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
As 2.1800 1.1500 0.6600
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.4110]
_cell_length_b [7.4110]
_cell_length_c [7.4110]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [K2NaAsCl6]
_chemical_formula_sum '[K2 Na1 As1 Cl6]'
_cell_volume [287.8209]
_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 0.7500 0.7500 0.7500 1
K K1 1 0.2500 0.2500 0.2500 1
Na Na2 1 0.5000 0.5000 0.5000 1
As As3 1 0.0000 0.0000 0.0000 1
Cl Cl4 1 0.7611 0.2389 0.2389 1
Cl Cl5 1 0.2389 0.2389 0.7611 1
Cl Cl6 1 0.2389 0.7611 0.7611 1
Cl Cl7 1 0.2389 0.7611 0.2389 1
Cl Cl8 1 0.7611 0.2389 0.7611 1
Cl Cl9 1 0.7611 0.7611 0.2389 1
] |
mp_20 | mp-752413 | Ca2HfO4 | data_[Ca4Hf2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.2794]
_cell_length_b [5.7489]
_cell_length_c [9.9252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca2HfO4]
_chemical_formula_sum '[Ca4 Hf2 O8]'
_cell_volume [187.1162]
_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 0.5000 0.0664 0.3189 1
Ca Ca1 1 0.5000 0.4336 0.8189 1
Ca Ca2 1 0.5000 0.5664 0.1811 1
Ca Ca3 1 0.5000 0.9336 0.6811 1
Hf Hf4 1 0.0000 0.0000 0.0000 1
Hf Hf5 1 0.0000 0.5000 0.5000 1
O O6 1 0.0000 0.1388 0.8077 1
O O7 1 0.5000 0.2257 0.0454 1
O O8 1 0.5000 0.2743 0.5454 1
O O9 1 0.0000 0.3612 0.3077 1
O O10 1 0.0000 0.6388 0.6923 1
O O11 1 0.5000 0.7257 0.4546 1
O O12 1 0.5000 0.7743 0.9546 1
O O13 1 0.0000 0.8612 0.1923 1
] |
mp_20 | mp-1101405 | Rb2O | data_[Rb4O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.3820]
_cell_length_b [6.4332]
_cell_length_c [6.6317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Rb2O]
_chemical_formula_sum '[Rb4 O2]'
_cell_volume [186.9490]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 1 0.0000 0.6471 0.7239 1
Rb Rb1 1 0.0000 0.3529 0.2761 1
Rb Rb2 1 0.5000 0.8529 0.2239 1
Rb Rb3 1 0.5000 0.1471 0.7761 1
O O4 1 0.0000 0.0000 0.0000 1
O O5 1 0.5000 0.5000 0.5000 1
] |
mp_20 | mp-10183 | MgSbPd | data_[Mg1Sb1Pd1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sb 2.0500 1.4500 0.8300
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4925]
_cell_length_b [4.4925]
_cell_length_c [4.4925]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgSbPd]
_chemical_formula_sum '[Mg1 Sb1 Pd1]'
_cell_volume [64.1116]
_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 0.5000 0.5000 0.5000 1
Sb Sb1 1 0.0000 0.0000 0.0000 1
Pd Pd2 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-1223111 | La4Bi2Pb | data_[La8Bi4Pb2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.5722]
_cell_length_b [8.5722]
_cell_length_c [8.5722]
_cell_angle_alpha [109.5600]
_cell_angle_beta [109.5600]
_cell_angle_gamma [109.2938]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La4Bi2Pb]
_chemical_formula_sum '[La8 Bi4 Pb2]'
_cell_volume [484.8973]
_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 0.9806 0.3741 0.2507 1
La La1 1 0.1234 0.7299 0.7493 1
La La2 1 0.6266 0.8759 0.1065 1
La La3 1 0.7694 0.5201 0.8935 1
La La4 1 0.1241 0.2306 0.7507 1
La La5 1 0.4799 0.3734 0.2493 1
La La6 1 0.6259 0.8766 0.6065 1
La La7 1 0.2701 0.0194 0.3935 1
Bi Bi8 1 0.3750 0.5005 0.6255 1
Bi Bi9 1 0.8750 0.7495 0.3745 1
Bi Bi10 1 0.4995 0.1250 0.8745 1
Bi Bi11 1 0.2505 0.6250 0.1255 1
Pb Pb12 1 0.7500 0.2500 0.5000 1
Pb Pb13 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-1228810 | AsIrSe | data_[As4Ir4Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Ir 2.2000 1.3500 0.7650
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.0204]
_cell_length_b [6.0204]
_cell_length_c [6.0204]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [AsIrSe]
_chemical_formula_sum '[As4 Ir4 Se4]'
_cell_volume [218.2060]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
As As0 1 0.1203 0.8797 0.3797 1
As As1 1 0.8797 0.3797 0.1203 1
As As2 1 0.3797 0.1203 0.8797 1
As As3 1 0.6203 0.6203 0.6203 1
Ir Ir4 1 0.5044 0.4956 0.9956 1
Ir Ir5 1 0.4956 0.9956 0.5044 1
Ir Ir6 1 0.9956 0.5044 0.4956 1
Ir Ir7 1 0.0044 0.0044 0.0044 1
Se Se8 1 0.8825 0.1175 0.6175 1
Se Se9 1 0.1175 0.6175 0.8825 1
Se Se10 1 0.6175 0.8825 0.1175 1
Se Se11 1 0.3825 0.3825 0.3825 1
] |
mp_20 | mp-1205409 | Eu3(AlP2)2 | data_[Eu6Al4P8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [8.2326]
_cell_length_b [8.2326]
_cell_length_c [6.5779]
_cell_angle_alpha [89.7433]
_cell_angle_beta [89.7433]
_cell_angle_gamma [75.7401]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Eu3(AlP2)2]
_chemical_formula_sum '[Eu6 Al4 P8]'
_cell_volume [432.0721]
_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
[
Eu Eu0 1 0.0084 0.7495 0.5394 1
Eu Eu1 1 0.2505 0.9916 0.9606 1
Eu Eu2 1 0.9916 0.2505 0.4606 1
Eu Eu3 1 0.7495 0.0084 0.0394 1
Eu Eu4 1 0.4013 0.5987 0.2500 1
Eu Eu5 1 0.5987 0.4013 0.7500 1
Al Al6 1 0.8283 0.5807 0.0815 1
Al Al7 1 0.4193 0.1717 0.4185 1
Al Al8 1 0.1717 0.4193 0.9185 1
Al Al9 1 0.5807 0.8283 0.5815 1
P P10 1 0.0600 0.7100 0.0255 1
P P11 1 0.2900 0.9400 0.4745 1
P P12 1 0.9400 0.2900 0.9745 1
P P13 1 0.7100 0.0600 0.5255 1
P P14 1 0.7412 0.5757 0.4276 1
P P15 1 0.4243 0.2588 0.0724 1
P P16 1 0.2588 0.4243 0.5724 1
P P17 1 0.5757 0.7412 0.9276 1
] |
mp_20 | mp-1208480 | Tb3Co2Si3 | data_[Tb6Co4Si6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Co 1.8800 1.3500 0.7683
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.6479]
_cell_length_b [5.6479]
_cell_length_c [13.6941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [137.3617]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Tb3Co2Si3]
_chemical_formula_sum '[Tb6 Co4 Si6]'
_cell_volume [295.8864]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.6373 0.3627 0.2500 1
Tb Tb1 1 0.3627 0.6373 0.7500 1
Tb Tb2 1 0.9194 0.0806 0.1116 1
Tb Tb3 1 0.0806 0.9194 0.8884 1
Tb Tb4 1 0.0806 0.9194 0.6116 1
Tb Tb5 1 0.9194 0.0806 0.3884 1
Co Co6 1 0.7856 0.2144 0.5800 1
Co Co7 1 0.2144 0.7856 0.4200 1
Co Co8 1 0.2144 0.7856 0.0800 1
Co Co9 1 0.7856 0.2144 0.9200 1
Si Si10 1 0.3298 0.6702 0.2500 1
Si Si11 1 0.6702 0.3298 0.7500 1
Si Si12 1 0.6227 0.3773 0.0403 1
Si Si13 1 0.3773 0.6227 0.9597 1
Si Si14 1 0.3773 0.6227 0.5403 1
Si Si15 1 0.6227 0.3773 0.4597 1
] |
mp_20 | mp-1039463 | MgCd | data_[Mg3Cd3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Cd 1.6900 1.5500 1.0900
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.0943]
_cell_length_b [6.0943]
_cell_length_c [7.3274]
_cell_angle_alpha [74.8651]
_cell_angle_beta [74.8651]
_cell_angle_gamma [30.5118]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgCd]
_chemical_formula_sum '[Mg3 Cd3]'
_cell_volume [133.0179]
_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
[
Mg Mg0 1 0.6108 0.6108 0.2732 1
Mg Mg1 1 0.3334 0.3334 0.3349 1
Mg Mg2 1 0.9444 0.9444 0.6156 1
Cd Cd3 1 1.0000 1.0000 0.0030 1
Cd Cd4 1 0.6685 0.6685 0.6568 1
Cd Cd5 1 0.2763 0.2763 0.9498 1
] |
mp_20 | mp-1226064 | CoNiS4 | data_[Co2Ni2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.5669]
_cell_length_b [5.5592]
_cell_length_c [5.5854]
_cell_angle_alpha [89.6414]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CoNiS4]
_chemical_formula_sum '[Co2 Ni2 S8]'
_cell_volume [172.8491]
_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 0.0000 0.5000 0.5000 1
Co Co1 1 0.5000 0.0000 0.5000 1
Ni Ni2 1 0.0000 0.0000 0.0000 1
Ni Ni3 1 0.5000 0.5000 0.0000 1
S S4 1 0.6063 0.1062 0.1139 1
S S5 1 0.1063 0.3938 0.8861 1
S S6 1 0.3854 0.6147 0.3944 1
S S7 1 0.8854 0.8853 0.6056 1
S S8 1 0.3937 0.8938 0.8861 1
S S9 1 0.8937 0.6062 0.1139 1
S S10 1 0.6146 0.3853 0.6056 1
S S11 1 0.1146 0.1147 0.3944 1
] |
mp_20 | mp-19905 | Co2Si | data_[Co8Si4]
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
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.7122]
_cell_length_b [4.8852]
_cell_length_c [7.0459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Co2Si]
_chemical_formula_sum '[Co8 Si4]'
_cell_volume [127.7764]
_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
[
Co Co0 1 0.7500 0.3264 0.0643 1
Co Co1 1 0.2500 0.6736 0.9357 1
Co Co2 1 0.7500 0.8264 0.4357 1
Co Co3 1 0.2500 0.1736 0.5643 1
Co Co4 1 0.2500 0.0371 0.2177 1
Co Co5 1 0.7500 0.9629 0.7823 1
Co Co6 1 0.2500 0.5371 0.2823 1
Co Co7 1 0.7500 0.4629 0.7177 1
Si Si8 1 0.2500 0.7029 0.6064 1
Si Si9 1 0.7500 0.2971 0.3936 1
Si Si10 1 0.2500 0.2029 0.8936 1
Si Si11 1 0.7500 0.7971 0.1064 1
] |
mp_20 | mp-756506 | V2NiO6 | data_[V4Ni2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [5.8565]
_cell_length_b [6.7801]
_cell_length_c [6.7800]
_cell_angle_alpha [95.9286]
_cell_angle_beta [74.5708]
_cell_angle_gamma [105.4290]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [V2NiO6]
_chemical_formula_sum '[V4 Ni2 O12]'
_cell_volume [250.0110]
_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 0.7559 0.2046 0.6122 1
V V1 1 0.7441 0.6122 0.2046 1
V V2 1 0.2559 0.3878 0.7954 1
V V3 1 0.2441 0.7954 0.3878 1
Ni Ni4 1 0.7500 0.0842 0.0842 1
Ni Ni5 1 0.2500 0.9158 0.9158 1
O O6 1 0.6368 0.0345 0.8073 1
O O7 1 0.1369 0.1927 0.9655 1
O O8 1 0.8632 0.8073 0.0345 1
O O9 1 0.3631 0.9655 0.1927 1
O O10 1 0.7746 0.0876 0.3803 1
O O11 1 0.7254 0.3803 0.0876 1
O O12 1 0.2746 0.6197 0.9124 1
O O13 1 0.2254 0.9124 0.6197 1
O O14 1 0.5547 0.3710 0.6484 1
O O15 1 0.0545 0.3515 0.6290 1
O O16 1 0.9453 0.6484 0.3710 1
O O17 1 0.4455 0.6290 0.3515 1
] |
mp_20 | mp-1216876 | TiGaNi6 | data_[Ti1Ga1Ni6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ga 1.8100 1.3000 0.7600
Ni 1.9100 1.3500 0.7400
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.5883]
_cell_length_b [3.5883]
_cell_length_c [7.1284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiGaNi6]
_chemical_formula_sum '[Ti1 Ga1 Ni6]'
_cell_volume [91.7834]
_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 0.5000 1
Ga Ga1 1 0.0000 0.0000 0.0000 1
Ni Ni2 1 0.5000 0.5000 0.0000 1
Ni Ni3 1 0.5000 0.5000 0.5000 1
Ni Ni4 1 0.5000 0.0000 0.2493 1
Ni Ni5 1 0.5000 0.0000 0.7507 1
Ni Ni6 1 0.0000 0.5000 0.2493 1
Ni Ni7 1 0.0000 0.5000 0.7507 1
] |
mp_20 | mp-755976 | Li2MnV4FeO12 | data_[Li2Mn1V4Fe1O12]
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
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.9929]
_cell_length_b [6.9929]
_cell_length_c [5.8280]
_cell_angle_alpha [74.5305]
_cell_angle_beta [74.5305]
_cell_angle_gamma [83.1746]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2MnV4FeO12]
_chemical_formula_sum '[Li2 Mn1 V4 Fe1 O12]'
_cell_volume [264.3650]
_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 0.7566 0.2434 0.0000 1
Li Li1 1 0.2454 0.7546 0.5000 1
Mn Mn2 1 0.0880 0.9120 0.0000 1
V V3 1 0.8096 0.6054 0.5189 1
V V4 1 0.6096 0.7947 0.0224 1
V V5 1 0.3946 0.1904 0.4811 1
V V6 1 0.2053 0.3904 0.9776 1
Fe Fe7 1 0.9149 0.0851 0.5000 1
O O8 1 0.9813 0.7999 0.4016 1
O O9 1 0.8911 0.3586 0.5918 1
O O10 1 0.7872 0.9760 0.9075 1
O O11 1 0.6347 0.6492 0.3107 1
O O12 1 0.6414 0.1089 0.4082 1
O O13 1 0.6385 0.6442 0.8153 1
O O14 1 0.3508 0.3653 0.6893 1
O O15 1 0.3731 0.9021 0.0751 1
O O16 1 0.3558 0.3615 0.1847 1
O O17 1 0.2001 0.0187 0.5984 1
O O18 1 0.0979 0.6269 0.9249 1
O O19 1 0.0240 0.2128 0.0925 1
] |
mp_20 | mp-28916 | Mn3As2 | data_[Mn6As4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.6650]
_cell_length_b [6.6650]
_cell_length_c [8.7022]
_cell_angle_alpha [50.0405]
_cell_angle_beta [50.0405]
_cell_angle_gamma [30.2784]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn3As2]
_chemical_formula_sum '[Mn6 As4]'
_cell_volume [145.5071]
_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 0.3043 0.3043 0.3262 1
Mn Mn1 1 0.6957 0.6957 0.6738 1
Mn Mn2 1 0.3928 0.3928 0.9095 1
Mn Mn3 1 0.6072 0.6072 0.0905 1
Mn Mn4 1 0.5000 0.5000 0.5000 1
Mn Mn5 1 0.0000 0.0000 0.0000 1
As As6 1 0.0600 0.0600 0.6551 1
As As7 1 0.9400 0.9400 0.3449 1
As As8 1 0.2495 0.2495 0.8208 1
As As9 1 0.7505 0.7505 0.1792 1
] |
mp_20 | mp-1213070 | Eu2Sn | data_[Eu8Sn4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.4162]
_cell_length_b [7.4253]
_cell_length_c [10.1141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Eu2Sn]
_chemical_formula_sum '[Eu8 Sn4]'
_cell_volume [406.7580]
_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
[
Eu Eu0 1 0.2500 0.6853 0.5717 1
Eu Eu1 1 0.7500 0.3147 0.4283 1
Eu Eu2 1 0.7500 0.8147 0.0717 1
Eu Eu3 1 0.2500 0.1853 0.9283 1
Eu Eu4 1 0.2500 0.5288 0.2040 1
Eu Eu5 1 0.7500 0.4712 0.7960 1
Eu Eu6 1 0.7500 0.9712 0.7040 1
Eu Eu7 1 0.2500 0.0288 0.2960 1
Sn Sn8 1 0.2500 0.7266 0.8961 1
Sn Sn9 1 0.7500 0.2734 0.1039 1
Sn Sn10 1 0.7500 0.7734 0.3961 1
Sn Sn11 1 0.2500 0.2266 0.6039 1
] |
mp_20 | mp-646399 | Gd(NiGe)2 | data_[Gd1Ni2Ge2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
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 [5.7409]
_cell_length_b [5.7409]
_cell_length_c [5.7409]
_cell_angle_alpha [138.3196]
_cell_angle_beta [138.3196]
_cell_angle_gamma [60.4138]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Gd(NiGe)2]
_chemical_formula_sum '[Gd1 Ni2 Ge2]'
_cell_volume [82.7827]
_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
[
Gd Gd0 1 0.0000 0.0000 0.0000 1
Ni Ni1 1 0.2500 0.7500 0.5000 1
Ni Ni2 1 0.7500 0.2500 0.5000 1
Ge Ge3 1 0.3714 0.3714 0.0000 1
Ge Ge4 1 0.6286 0.6286 0.0000 1
] |
mp_20 | mp-560338 | CrF3 | data_[Cr2F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.0803]
_cell_length_b [5.4050]
_cell_length_c [5.0801]
_cell_angle_alpha [61.9723]
_cell_angle_beta [119.9956]
_cell_angle_gamma [118.0285]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CrF3]
_chemical_formula_sum '[Cr2 F6]'
_cell_volume [101.4792]
_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 1.0000 0.0000 1.0000 1
Cr Cr1 1 0.5000 0.5000 0.5000 1
F F2 1 0.1336 0.2500 0.6336 1
F F3 1 0.3664 0.2500 0.2500 1
F F4 1 0.2500 0.7500 0.1336 1
F F5 1 0.6336 0.7500 0.7500 1
F F6 1 0.8664 0.7500 0.3664 1
F F7 1 0.7500 0.2500 0.8664 1
] |
mp_20 | mp-1106367 | HgS4 | data_[Hg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.6894]
_cell_length_b [12.1734]
_cell_length_c [13.1925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HgS4]
_chemical_formula_sum '[Hg4 S16]'
_cell_volume [1556.0911]
_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
[
Hg Hg0 1 0.6046 0.9058 0.2500 1
Hg Hg1 1 0.3954 0.0942 0.7500 1
Hg Hg2 1 0.8954 0.9058 0.7500 1
Hg Hg3 1 0.1046 0.0942 0.2500 1
S S4 1 0.8818 0.4756 0.6689 1
S S5 1 0.1182 0.5244 0.1689 1
S S6 1 0.6182 0.4756 0.3311 1
S S7 1 0.3818 0.5244 0.8311 1
S S8 1 0.1182 0.5244 0.3311 1
S S9 1 0.8818 0.4756 0.8311 1
S S10 1 0.3818 0.5244 0.6689 1
S S11 1 0.6182 0.4756 0.1689 1
S S12 1 0.6301 0.6265 0.1299 1
S S13 1 0.3699 0.3735 0.6299 1
S S14 1 0.8699 0.6265 0.8701 1
S S15 1 0.1301 0.3735 0.3701 1
S S16 1 0.3699 0.3735 0.8701 1
S S17 1 0.6301 0.6265 0.3701 1
S S18 1 0.1301 0.3735 0.1299 1
S S19 1 0.8699 0.6265 0.6299 1
] |
mp_20 | mp-1176480 | 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 [4.8206]
_cell_length_b [5.7898]
_cell_length_c [7.9664]
_cell_angle_alpha [86.4127]
_cell_angle_beta [89.6700]
_cell_angle_gamma [88.7136]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mn3(OF2)2]
_chemical_formula_sum '[Mn6 O4 F8]'
_cell_volume [221.8514]
_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 0.4587 0.1773 0.8239 1
Mn Mn1 1 0.5413 0.8227 0.1761 1
Mn Mn2 1 0.5000 0.5000 0.5000 1
Mn Mn3 1 0.0047 0.3350 0.1505 1
Mn Mn4 1 0.0000 0.0000 0.5000 1
Mn Mn5 1 0.9953 0.6650 0.8495 1
O O6 1 0.8162 0.6259 0.0708 1
O O7 1 0.6838 0.7779 0.4041 1
O O8 1 0.3162 0.2221 0.5959 1
O O9 1 0.1838 0.3741 0.9292 1
F F10 1 0.8033 0.2915 0.3755 1
F F11 1 0.7966 0.9636 0.7493 1
F F12 1 0.7042 0.4729 0.7169 1
F F13 1 0.6775 0.1387 0.0502 1
F F14 1 0.2958 0.5271 0.2831 1
F F15 1 0.3225 0.8613 0.9498 1
F F16 1 0.2034 0.0364 0.2507 1
F F17 1 0.1967 0.7085 0.6245 1
] |
mp_20 | mp-1221404 | MoSeS | data_[Mo2Se2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [3.2580]
_cell_length_b [3.2580]
_cell_length_c [14.2627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MoSeS]
_chemical_formula_sum '[Mo2 Se2 S2]'
_cell_volume [131.1068]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 1 0.0000 0.0000 0.2578 1
Mo Mo1 1 0.0000 0.0000 0.7422 1
Se Se2 1 0.6667 0.3333 0.8621 1
Se Se3 1 0.3333 0.6667 0.1379 1
S S4 1 0.3333 0.6667 0.3652 1
S S5 1 0.6667 0.3333 0.6348 1
] |
mp_20 | mp-3248 | TbAsO4 | data_[Tb2As2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [5.9984]
_cell_length_b [5.9984]
_cell_length_c [5.9984]
_cell_angle_alpha [106.4289]
_cell_angle_beta [106.4289]
_cell_angle_gamma [115.7438]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TbAsO4]
_chemical_formula_sum '[Tb2 As2 O8]'
_cell_volume [164.6357]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 1 0.7500 0.2500 0.5000 1
Tb Tb1 1 0.5000 0.5000 0.0000 1
As As2 1 0.2500 0.7500 0.5000 1
As As3 1 0.0000 0.0000 0.0000 1
O O4 1 0.8236 0.0046 0.1810 1
O O5 1 0.8925 0.5736 0.3190 1
O O6 1 0.2546 0.5736 0.6810 1
O O7 1 0.8236 0.6425 0.8190 1
O O8 1 0.3575 0.1764 0.1810 1
O O9 1 0.4264 0.7454 0.3190 1
O O10 1 0.4264 0.1075 0.6810 1
O O11 1 0.9954 0.1764 0.8190 1
] |
mp_20 | mp-1223378 | KNa4Cl5 | data_[K1Na4Cl5]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [7.1707]
_cell_length_b [7.1707]
_cell_length_c [10.1574]
_cell_angle_alpha [61.8033]
_cell_angle_beta [61.8033]
_cell_angle_gamma [33.4281]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KNa4Cl5]
_chemical_formula_sum '[K1 Na4 Cl5]'
_cell_volume [250.2728]
_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 0.0000 0.0000 0.0000 1
Na Na1 1 0.5996 0.5996 0.5976 1
Na Na2 1 0.1990 0.1990 0.2039 1
Na Na3 1 0.8010 0.8010 0.7961 1
Na Na4 1 0.4004 0.4004 0.4024 1
Cl Cl5 1 0.2076 0.2076 0.6875 1
Cl Cl6 1 0.7924 0.7924 0.3125 1
Cl Cl7 1 0.3912 0.3912 0.8901 1
Cl Cl8 1 0.0000 0.0000 0.5000 1
Cl Cl9 1 0.6088 0.6088 0.1099 1
] |
mp_20 | mp-1078184 | Eu4Bi2O | data_[Eu4Bi2O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
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 [9.3357]
_cell_length_b [9.3357]
_cell_length_c [9.3357]
_cell_angle_alpha [149.3416]
_cell_angle_beta [149.3416]
_cell_angle_gamma [43.9087]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Eu4Bi2O]
_chemical_formula_sum '[Eu4 Bi2 O1]'
_cell_volume [210.9668]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 1 0.0000 0.5000 0.5000 1
Eu Eu1 1 0.5000 0.0000 0.5000 1
Eu Eu2 1 0.8324 0.8324 0.0000 1
Eu Eu3 1 0.1676 0.1676 0.0000 1
Bi Bi4 1 0.6386 0.6386 0.0000 1
Bi Bi5 1 0.3614 0.3614 0.0000 1
O O6 1 0.0000 0.0000 0.0000 1
] |
mp_20 | mp-29733 | MgNiBi | data_[Mg1Ni1Bi1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ni 1.9100 1.3500 0.7400
Bi 2.0200 1.6000 1.0350
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [4.4402]
_cell_length_b [4.4402]
_cell_length_c [4.4402]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgNiBi]
_chemical_formula_sum '[Mg1 Ni1 Bi1]'
_cell_volume [61.8996]
_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
Ni Ni1 1 0.0000 0.0000 0.0000 1
Bi Bi2 1 0.7500 0.7500 0.7500 1
] |
mp_20 | mp-1516433 | Ba2LaNbO6 | data_[Ba2La1Nb1O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [6.2105]
_cell_length_b [6.2105]
_cell_length_c [6.2105]
_cell_angle_alpha [60.0000]
_cell_angle_beta [60.0000]
_cell_angle_gamma [60.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba2LaNbO6]
_chemical_formula_sum '[Ba2 La1 Nb1 O6]'
_cell_volume [169.3841]
_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 0.2500 0.2500 0.2500 1
Ba Ba1 1 0.7500 0.7500 0.7500 1
La La2 1 0.0000 -0.0000 0.0000 1
Nb Nb3 1 0.5000 0.5000 0.5000 1
O O4 1 0.7306 0.2694 0.2694 1
O O5 1 0.2694 0.7306 0.7306 1
O O6 1 0.7306 0.2694 0.7306 1
O O7 1 0.2694 0.7306 0.2694 1
O O8 1 0.7306 0.7306 0.2694 1
O O9 1 0.2694 0.2694 0.7306 1
] |
mp_20 | mp-30254 | Ba3(LiSn2)4 | data_[Ba3Li4Sn8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Li 0.9800 1.4500 0.9000
Sn 1.9600 1.4500 0.8300
]
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a [9.9671]
_cell_length_b [9.9671]
_cell_length_c [6.8997]
_cell_angle_alpha [81.7732]
_cell_angle_beta [81.7732]
_cell_angle_gamma [39.7606]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ba3(LiSn2)4]
_chemical_formula_sum '[Ba3 Li4 Sn8]'
_cell_volume [433.2821]
_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 0.3227 0.3227 0.3141 1
Ba Ba1 1 0.0000 0.0000 0.0000 1
Ba Ba2 1 0.6773 0.6773 0.6859 1
Li Li3 1 0.7874 0.7874 0.1299 1
Li Li4 1 0.2126 0.2126 0.8701 1
Li Li5 1 0.7844 0.2156 0.5000 1
Li Li6 1 0.2156 0.7844 0.5000 1
Sn Sn7 1 0.4151 0.8865 0.1962 1
Sn Sn8 1 0.5849 0.1135 0.8038 1
Sn Sn9 1 0.8865 0.4151 0.1962 1
Sn Sn10 1 0.1286 0.1286 0.5493 1
Sn Sn11 1 0.8714 0.8714 0.4507 1
Sn Sn12 1 0.4843 0.4843 0.7973 1
Sn Sn13 1 0.5157 0.5157 0.2027 1
Sn Sn14 1 0.1135 0.5849 0.8038 1
] |
mp_20 | mp-865400 | ThPt3 | data_[Th2Pt6]
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 [5.9334]
_cell_length_b [5.9334]
_cell_length_c [5.0192]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ThPt3]
_chemical_formula_sum '[Th2 Pt6]'
_cell_volume [153.0287]
_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 0.3333 0.6667 0.7500 1
Th Th1 1 0.6667 0.3333 0.2500 1
Pt Pt2 1 0.1602 0.3205 0.2500 1
Pt Pt3 1 0.6795 0.8398 0.2500 1
Pt Pt4 1 0.1602 0.8398 0.2500 1
Pt Pt5 1 0.8398 0.6795 0.7500 1
Pt Pt6 1 0.3205 0.1602 0.7500 1
Pt Pt7 1 0.8398 0.1602 0.7500 1
] |
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