Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | K2HS2NO7 | data_[K8H4S8N4O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6000]
_cell_length_b [10.2395]
_cell_length_c [11.1385]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2HS2NO7]
_chemical_formula_sum '[K8 H4 S8 N4 O28]'
_cell_volume [818.2960]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0452 0.2473 0.0156 1
K K1 4 0.3467 0.5937 0.8117 1
H H2 4 0.3599 0.5519 0.4198 1
S S3 4 0.0878 0.5427 0.2651 1
S S4 4 0.4444 0.2464 0.8752 1
N N5 4 0.3136 0.0112 0.8431 1
O O6 4 0.0194 0.0305 0.6464 1
O O7 4 0.0199 0.0183 0.1491 1
O O8 4 0.1226 0.6812 0.2489 1
O O9 4 0.2997 0.1361 0.9026 1
O O10 4 0.3677 0.6926 0.5668 1
O O11 4 0.3900 0.2372 0.2381 1
O O12 4 0.4008 0.1439 0.4448 1
] | 5.287 | 0.134 | 0.6871 | 0.1159 |
MP | TlAgPd2 | data_[Tl2Ag2Pd4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Ag 1.9300 1.6000 1.0867
Pd 2.2000 1.4000 0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.4663]
_cell_length_b [11.6946]
_cell_length_c [16.5294]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [TlAgPd2]
_chemical_formula_sum '[Tl2 Ag2 Pd4]'
_cell_volume [2023.1995]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0000 0.5000 0.5000 1
Ag Ag1 2 0.0000 0.0000 0.0000 1
Pd Pd2 4 0.2462 0.5000 0.5000 1
] | 0.326 | 1.654 | 0.1534 | 0.5972 |
MP | CsSi2HO5 | data_[Cs4Si8H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.0464]
_cell_length_b [9.0745]
_cell_length_c [13.2044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CsSi2HO5]
_chemical_formula_sum '[Cs4 Si8 H4 O20]'
_cell_volume [604.6785]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0666 0.2539 0.1902 1
Si Si1 4 0.0300 0.5762 0.9348 1
Si Si2 4 0.0313 0.9288 0.9290 1
H H3 4 0.0131 0.4987 0.7634 1
O O4 4 0.0507 0.7507 0.9043 1
O O5 4 0.0969 0.0236 0.8305 1
O O6 4 0.1047 0.4777 0.8365 1
O O7 4 0.2293 0.9634 0.0261 1
O O8 4 0.2301 0.5350 0.0285 1
] | 4.701 | 0.0 | 0.6577 | 0.0 |
MP | SrTa2O6 | data_[Sr4Ta8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.1737]
_cell_length_b [7.7115]
_cell_length_c [5.6764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SrTa2O6]
_chemical_formula_sum '[Sr4 Ta8 O24]'
_cell_volume [489.1125]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0400 0.7500 0.5383 1
Ta Ta1 8 0.1421 0.0043 0.0347 1
O O2 8 0.0238 0.0333 0.7811 1
O O3 8 0.2146 0.5481 0.3568 1
O O4 4 0.1296 0.2500 0.1366 1
O O5 4 0.1455 0.7500 0.9704 1
] | 3.231 | 0.0 | 0.5659 | 0.0 |
MP | Mn(GaS2)2 | data_[Mn1Ga2S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.2370]
_cell_length_b [3.7096]
_cell_length_c [6.7784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3321]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Mn(GaS2)2]
_chemical_formula_sum '[Mn1 Ga2 S4]'
_cell_volume [156.8267]
_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 0.3670 0.0000 0.6525 1
Ga Ga1 1 0.3544 0.5000 0.1687 1
Ga Ga2 1 0.9016 0.5000 0.8512 1
S S3 1 0.5078 0.0000 0.3246 1
S S4 1 0.5130 0.5000 0.8469 1
S S5 1 0.9834 0.0000 0.6563 1
S S6 1 0.9978 0.5000 0.1658 1
] | 0.525 | 0.056 | 0.2117 | 0.0594 |
MP | VH16C4(NO4)3 | data_[V4H64C16N12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.0439]
_cell_length_b [11.3433]
_cell_length_c [15.9186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [VH16C4(NO4)3]
_chemical_formula_sum '[V4 H64 C16 N12 O48]'
_cell_volume [1452.4778]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.0355 0.4597 0.7571 1
H H1 4 0.0107 0.9216 0.5121 1
H H2 4 0.0257 0.2364 0.4047 1
H H3 4 0.0377 0.5954 0.0784 1
H H4 4 0.0380 0.4667 0.3298 1
H H5 4 0.0563 0.9776 0.9189 1
H H6 4 0.0710 0.9483 0.0250 1
H H7 4 0.0960 0.8918 0.4250 1
H H8 4 0.0991 0.2844 0.1603 1
H H9 4 0.1321 0.6767 0.1552 1
H H10 4 0.1437 0.8495 0.9513 1
H H11 4 0.1593 0.9593 0.1655 1
H H12 4 0.1666 0.7083 0.0550 1
H H13 4 0.2042 0.2464 0.0717 1
H H14 4 0.2128 0.6539 0.6395 1
H H15 4 0.2259 0.7957 0.6702 1
H H16 4 0.2438 0.9779 0.9696 1
C C17 4 0.0164 0.1484 0.6244 1
C C18 4 0.1723 0.2961 0.8935 1
C C19 4 0.1760 0.6413 0.8701 1
C C20 4 0.2311 0.7240 0.3105 1
N N21 4 0.0767 0.6796 0.0963 1
N N22 4 0.1274 0.9378 0.9664 1
N N23 4 0.2159 0.2697 0.1347 1
O O24 4 0.0476 0.9570 0.4578 1
O O25 4 0.0602 0.9904 0.1373 1
O O26 4 0.0619 0.3778 0.8889 1
O O27 4 0.0687 0.5253 0.6635 1
O O28 4 0.0843 0.2161 0.5747 1
O O29 4 0.0938 0.0774 0.6760 1
O O30 4 0.1171 0.7972 0.3064 1
O O31 4 0.1287 0.8738 0.7587 1
O O32 4 0.2088 0.2347 0.9558 1
O O33 4 0.2222 0.3420 0.7478 1
O O34 4 0.2299 0.5680 0.8154 1
O O35 4 0.2383 0.2950 0.4177 1
] | 3.101 | 0.065 | 0.5561 | 0.0667 |
MP | Li2Ti3Ni(PO4)6 | data_[Li6Ti9Ni3P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6428]
_cell_length_b [8.6428]
_cell_length_c [21.3602]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Li2Ti3Ni(PO4)6]
_chemical_formula_sum '[Li6 Ti9 Ni3 P18 O72]'
_cell_volume [1381.8064]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 3 0.0000 0.0000 0.0116 1
Li Li1 3 0.0000 0.0000 0.4982 1
Ti Ti2 3 0.0000 0.0000 0.3548 1
Ti Ti3 3 0.0000 0.0000 0.6445 1
Ti Ti4 3 0.0000 0.0000 0.8578 1
Ni Ni5 3 0.0000 0.0000 0.1428 1
P P6 9 0.0002 0.7092 0.7503 1
P P7 9 0.0024 0.2920 0.2490 1
O O8 9 0.0180 0.8331 0.4188 1
O O9 9 0.0219 0.2076 0.1896 1
O O10 9 0.0302 0.1924 0.9166 1
O O11 9 0.1479 0.4791 0.9751 1
O O12 9 0.1493 0.6728 0.4758 1
O O13 9 0.1517 0.6740 0.3585 1
O O14 9 0.1628 0.4863 0.2512 1
O O15 9 0.1698 0.6961 0.7452 1
] | 0.017 | 0.042 | 0.0161 | 0.0474 |
MP | Al3NO3 | data_[Al12N4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.7101]
_cell_length_b [5.6618]
_cell_length_c [8.0683]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Al3NO3]
_chemical_formula_sum '[Al12 N4 O12]'
_cell_volume [260.8419]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.0000 0.0000 0.0000 1
Al Al1 4 0.0079 0.2500 0.6173 1
Al Al2 4 0.2494 0.2500 0.2576 1
N N3 4 0.2262 0.7500 0.9917 1
O O4 8 0.0016 0.0132 0.2465 1
O O5 4 0.2410 0.2500 0.0126 1
] | 4.411 | 0.045 | 0.6419 | 0.0501 |
MP | Rb3Sb5O14 | data_[Rb12Sb20O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.3201]
_cell_length_b [24.9386]
_cell_length_c [7.4953]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Rb3Sb5O14]
_chemical_formula_sum '[Rb12 Sb20 O56]'
_cell_volume [1368.2912]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1045 0.7916 0.0000 1
Rb Rb1 4 0.1072 0.8852 0.5000 1
Rb Rb2 4 0.2288 0.5132 0.5000 1
Sb Sb3 8 0.1122 0.6456 0.2637 1
Sb Sb4 4 0.0836 0.0564 0.0000 1
Sb Sb5 4 0.0936 0.4375 0.0000 1
Sb Sb6 4 0.1659 0.2551 0.5000 1
O O7 8 0.0468 0.4246 0.2536 1
O O8 8 0.1133 0.3126 0.3137 1
O O9 8 0.1636 0.1024 0.1971 1
O O10 8 0.2267 0.2091 0.2790 1
O O11 4 0.0000 0.0000 0.1777 1
O O12 4 0.0308 0.6433 0.0000 1
O O13 4 0.0761 0.7801 0.5000 1
O O14 4 0.1595 0.5171 0.0000 1
O O15 4 0.1600 0.9074 0.0000 1
O O16 4 0.1749 0.6192 0.5000 1
] | 1.434 | 0.0 | 0.3844 | 0.0 |
MP | Li4VCr3O8 | data_[Li4V1Cr3O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1172]
_cell_length_b [5.1814]
_cell_length_c [5.9430]
_cell_angle_alpha [106.6797]
_cell_angle_beta [89.9953]
_cell_angle_gamma [99.1955]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4VCr3O8]
_chemical_formula_sum '[Li4 V1 Cr3 O8]'
_cell_volume [148.8292]
_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 2 0.2525 0.0017 0.3759 1
Li Li1 2 0.2566 0.9992 0.8743 1
V V2 1 0.0000 0.5000 0.0000 1
Cr Cr3 2 0.4999 0.4998 0.2493 1
Cr Cr4 1 0.0000 0.5000 0.5000 1
O O5 2 0.1287 0.2732 0.1945 1
O O6 2 0.1291 0.2736 0.6921 1
O O7 2 0.3710 0.7249 0.5560 1
O O8 2 0.3789 0.7303 0.0579 1
] | 1.98 | 0.006 | 0.4529 | 0.0101 |
MP | Te(HO)6 | data_[Te4H24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [7.7867]
_cell_length_b [8.9067]
_cell_length_c [7.4029]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [Te(HO)6]
_chemical_formula_sum '[Te4 H24 O24]'
_cell_volume [513.4237]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 4 0.0000 0.0000 0.9759 1
H H1 8 0.0000 0.2432 0.6154 1
H H2 8 0.1093 0.0000 0.3422 1
H H3 8 0.1835 0.0000 0.6037 1
O O4 8 0.0000 0.2174 0.9911 1
O O5 8 0.2479 0.0000 0.4861 1
O O6 4 0.0000 0.0000 0.2618 1
O O7 4 0.0000 0.0000 0.7269 1
] | 1.912 | 0.089 | 0.4453 | 0.0849 |
MP | Sr2MnWO6 | data_[Sr4Mn2W2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Mn 1.5500 1.4000 0.6483
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7466]
_cell_length_b [5.7900]
_cell_length_c [9.9495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2038]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2MnWO6]
_chemical_formula_sum '[Sr4 Mn2 W2 O12]'
_cell_volume [270.5045]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2447 0.0322 0.2507 1
Mn Mn1 2 0.5000 0.0000 0.0000 1
W W2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1611 0.2298 0.9620 1
O O4 4 0.2349 0.7018 0.9656 1
O O5 4 0.3045 0.0171 0.7355 1
] | 1.899 | 0.0 | 0.4438 | 0.0 |
MP | La3Al5O12 | data_[La24Al40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.5087]
_cell_length_b [12.5087]
_cell_length_c [12.5087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [La3Al5O12]
_chemical_formula_sum '[La24 Al40 O96]'
_cell_volume [1957.2031]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 24 0.0000 0.2500 0.1250 1
Al Al1 24 0.0000 0.2500 0.3750 1
Al Al2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0339 0.0455 0.6474 1
] | 3.795 | 0.034 | 0.6049 | 0.0402 |
MP | Sc2CCl2 | data_[Sc2C1Cl2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sc 1.3600 1.6000 0.8850
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.4490]
_cell_length_b [3.4490]
_cell_length_c [10.1000]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sc2CCl2]
_chemical_formula_sum '[Sc2 C1 Cl2]'
_cell_volume [104.0486]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sc Sc0 2 0.3333 0.6667 0.3781 1
C C1 1 0.0000 0.0000 0.5000 1
Cl Cl2 2 0.3333 0.6667 0.7874 1
] | 0.882 | 0.0 | 0.2926 | 0.0 |
MP | CuH8(ClO5)2 | data_[Cu4H32Cl8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
H 2.2000 0.2500 0.0000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.3251]
_cell_length_b [12.9488]
_cell_length_c [9.6581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [CuH8(ClO5)2]
_chemical_formula_sum '[Cu4 H32 Cl8 O40]'
_cell_volume [916.0865]
_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
[
Cu Cu0 4 0.0000 0.0000 0.5000 1
H H1 8 0.0119 0.1446 0.6855 1
H H2 8 0.0770 0.0379 0.7556 1
H H3 8 0.1237 0.6535 0.1475 1
H H4 8 0.2242 0.1219 0.0332 1
Cl Cl5 8 0.1504 0.6630 0.4306 1
O O6 8 0.0061 0.1396 0.9747 1
O O7 8 0.0725 0.7179 0.3038 1
O O8 8 0.0754 0.0781 0.6687 1
O O9 8 0.1417 0.6233 0.0535 1
O O10 8 0.2262 0.5621 0.3763 1
] | 0.891 | 0.025 | 0.2943 | 0.0315 |
MP | NiS2O9 | data_[Ni4S8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2336]
_cell_length_b [14.0388]
_cell_length_c [6.5116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NiS2O9]
_chemical_formula_sum '[Ni4 S8 O36]'
_cell_volume [935.5075]
_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
[
Ni Ni0 4 0.0000 0.0000 0.0000 1
S S1 4 0.0019 0.2500 0.4200 1
S S2 4 0.1872 0.7500 0.0636 1
O O3 8 0.0305 0.6615 0.4816 1
O O4 8 0.1360 0.0326 0.1721 1
O O5 8 0.1503 0.0726 0.9879 1
O O6 8 0.1684 0.6614 0.9527 1
O O7 4 0.0721 0.2500 0.2298 1
] | 1.176 | 0.782 | 0.3452 | 0.3926 |
MP | FeBO3 | data_[Fe6B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Fe 1.8300 1.4000 0.8525
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.6743]
_cell_length_b [4.6743]
_cell_length_c [14.6926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [FeBO3]
_chemical_formula_sum '[Fe6 B6 O18]'
_cell_volume [278.0149]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Fe Fe0 6 0.0000 0.0000 0.0000 1
B B1 6 0.0000 0.0000 0.2500 1
O O2 18 0.0000 0.2967 0.2500 1
] | 1.482 | 0.0 | 0.3912 | 0.0 |
MP | Li3VFe3O8 | data_[Li12V4Fe12O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [5.8791]
_cell_length_b [10.2359]
_cell_length_c [9.6087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2464]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li3VFe3O8]
_chemical_formula_sum '[Li12 V4 Fe12 O32]'
_cell_volume [578.2269]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2388 0.4132 0.5580 1
Li Li1 4 0.2601 0.9116 0.5566 1
Li Li2 4 0.4964 0.6754 0.5572 1
V V3 4 0.4962 0.1653 0.5102 1
Fe Fe4 4 0.2489 0.4171 0.2886 1
Fe Fe5 4 0.2519 0.0854 0.7857 1
Fe Fe6 4 0.4966 0.6691 0.2866 1
O O7 4 0.0005 0.3341 0.4040 1
O O8 4 0.0005 0.4817 0.1534 1
O O9 4 0.0006 0.0006 0.1777 1
O O10 4 0.0010 0.1650 0.9084 1
O O11 4 0.2174 0.2611 0.1514 1
O O12 4 0.2540 0.4164 0.9092 1
O O13 4 0.2590 0.0870 0.4086 1
O O14 4 0.2758 0.7589 0.1530 1
] | 1.338 | 0.085 | 0.3704 | 0.082 |
MP | Li7La3Hf2O12 | data_[Li56La24Hf16O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/acd]
_cell_length_a [13.2064]
_cell_length_b [13.2064]
_cell_length_c [12.6645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [142]
_chemical_formula_structural [Li7La3Hf2O12]
_chemical_formula_sum '[Li56 La24 Hf16 O96]'
_cell_volume [2208.8073]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 32 0.0801 0.8364 0.9303 1
Li Li1 16 0.1784 0.1784 0.2500 1
Li Li2 8 0.0000 0.0000 0.0000 1
La La3 16 0.1286 0.2500 0.8750 1
La La4 8 0.0000 0.0000 0.2500 1
Hf Hf5 16 0.0000 0.2500 0.1250 1
O O6 32 0.0336 0.1953 0.2774 1
O O7 32 0.0537 0.1040 0.5909 1
O O8 32 0.1490 0.2227 0.0726 1
] | 4.338 | 0.01 | 0.6378 | 0.0152 |
MP | Mg6MnO8 | data_[Mg24Mn4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.4772]
_cell_length_b [8.4772]
_cell_length_c [8.4772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Mg6MnO8]
_chemical_formula_sum '[Mg24 Mn4 O32]'
_cell_volume [609.2004]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 24 0.0000 0.2500 0.2500 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
O O2 24 0.0000 0.0000 0.2294 1
O O3 8 0.2500 0.2500 0.2500 1
] | 2.289 | 0.0 | 0.4854 | 0.0 |
MP | K3NaCr2O8 | data_[K12Na4Cr8O32]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3246]
_cell_length_b [5.9433]
_cell_length_c [15.2999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1009]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [K3NaCr2O8]
_chemical_formula_sum '[K12 Na4 Cr8 O32]'
_cell_volume [938.8402]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.1704 0.4806 0.0892 1
K K1 4 0.0000 0.0545 0.7500 1
Na Na2 4 0.0000 0.0000 0.0000 1
Cr Cr3 8 0.1630 0.4833 0.3659 1
O O4 8 0.0847 0.3110 0.9189 1
O O5 8 0.0861 0.2399 0.3833 1
O O6 8 0.1676 0.4546 0.7609 1
O O7 8 0.1867 0.0336 0.5934 1
] | 3.053 | 0.0 | 0.5524 | 0.0 |
MP | Zn3CdS4 | data_[Zn3Cd1S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Cd 1.6900 1.5500 1.0900
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [5.5722]
_cell_length_b [5.5722]
_cell_length_c [5.5722]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [Zn3CdS4]
_chemical_formula_sum '[Zn3 Cd1 S4]'
_cell_volume [173.0151]
_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 3 0.0000 0.5000 0.5000 1
Cd Cd1 1 0.0000 0.0000 0.0000 1
S S2 4 0.2627 0.2627 0.2627 1
] | 1.68 | 0.019 | 0.4174 | 0.0254 |
MP | LiVF4 | data_[Li8V8F32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9719]
_cell_length_b [8.9002]
_cell_length_c [11.5642]
_cell_angle_alpha [90.3890]
_cell_angle_beta [90.9047]
_cell_angle_gamma [91.1543]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVF4]
_chemical_formula_sum '[Li8 V8 F32]'
_cell_volume [614.4342]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.2492 0.4363 0.6379 1
Li Li1 1 0.2552 0.4349 0.1279 1
Li Li2 1 0.2597 0.4867 0.3856 1
Li Li3 1 0.6152 0.2475 0.0502 1
Li Li4 1 0.6618 0.7139 0.7933 1
Li Li5 1 0.7326 0.9886 0.6303 1
Li Li6 1 0.7561 0.9357 0.3745 1
Li Li7 1 0.7900 0.9550 0.1122 1
V V8 1 0.1987 0.8119 0.6878 1
V V9 1 0.2199 0.1015 0.9353 1
V V10 1 0.2714 0.0986 0.4432 1
V V11 1 0.3037 0.8140 0.1896 1
V V12 1 0.7018 0.3134 0.8052 1
V V13 1 0.7387 0.6009 0.5521 1
V V14 1 0.7671 0.6030 0.0645 1
V V15 1 0.8034 0.3033 0.3091 1
F F16 1 0.0127 0.2598 0.8542 1
F F17 1 0.0441 0.5193 0.0374 1
F F18 1 0.0740 0.6361 0.5917 1
F F19 1 0.1055 0.3695 0.2674 1
F F20 1 0.1291 0.9459 0.5507 1
F F21 1 0.2163 0.9795 0.2990 1
F F22 1 0.2243 0.2594 0.5447 1
F F23 1 0.2692 0.6709 0.3099 1
F F24 1 0.2743 0.9892 0.7887 1
F F25 1 0.2752 0.6778 0.8041 1
F F26 1 0.2940 0.2446 0.0585 1
F F27 1 0.3500 0.9420 0.0494 1
F F28 1 0.4082 0.3676 0.7628 1
F F29 1 0.4412 0.6432 0.1013 1
F F30 1 0.4531 0.5133 0.5173 1
F F31 1 0.4903 0.2543 0.3557 1
F F32 1 0.5296 0.7665 0.6381 1
F F33 1 0.5510 0.0121 0.4875 1
F F34 1 0.5546 0.1505 0.9034 1
F F35 1 0.6059 0.8798 0.2343 1
F F36 1 0.6578 0.4290 0.9583 1
F F37 1 0.6917 0.4588 0.1969 1
F F38 1 0.7345 0.7447 0.9467 1
F F39 1 0.7358 0.1892 0.6739 1
F F40 1 0.7672 0.1665 0.1778 1
F F41 1 0.7743 0.5134 0.7122 1
F F42 1 0.7786 0.7458 0.4378 1
F F43 1 0.8631 0.4401 0.4454 1
F F44 1 0.8915 0.8526 0.7306 1
F F45 1 0.9350 0.1322 0.3976 1
F F46 1 0.9430 0.0292 0.9862 1
F F47 1 0.9723 0.7745 0.1467 1
] | 1.095 | 0.102 | 0.3316 | 0.0943 |
MP | Nd10Si10N17ClO9 | data_[Nd20Si20N34Cl2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nd 1.1400 1.8500 1.2765
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.5557]
_cell_length_b [11.2557]
_cell_length_c [11.6448]
_cell_angle_alpha [89.9229]
_cell_angle_beta [89.9935]
_cell_angle_gamma [89.9602]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nd10Si10N17ClO9]
_chemical_formula_sum '[Nd20 Si20 N34 Cl2 O18]'
_cell_volume [1383.5472]
_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 0.1083 0.3686 0.9998 1
Nd Nd1 1 0.1377 0.6025 0.2450 1
Nd Nd2 1 0.1386 0.1141 0.4989 1
Nd Nd3 1 0.1390 0.6035 0.7547 1
Nd Nd4 1 0.3601 0.0982 0.7581 1
Nd Nd5 1 0.3626 0.6180 0.5019 1
Nd Nd6 1 0.3638 0.1024 0.2423 1
Nd Nd7 1 0.3736 0.8711 0.9957 1
Nd Nd8 1 0.4992 0.4990 0.8269 1
Nd Nd9 1 0.5018 0.4969 0.1733 1
Nd Nd10 1 0.6242 0.3816 0.4977 1
Nd Nd11 1 0.6428 0.1293 0.0041 1
Nd Nd12 1 0.6431 0.8950 0.7678 1
Nd Nd13 1 0.6454 0.8988 0.2322 1
Nd Nd14 1 0.8570 0.3987 0.2282 1
Nd Nd15 1 0.8578 0.3999 0.7722 1
Nd Nd16 1 0.8740 0.6273 0.0002 1
Nd Nd17 1 0.8769 0.8802 0.5005 1
Nd Nd18 1 0.9917 0.0008 0.8305 1
Nd Nd19 1 0.9926 1.0000 0.1696 1
Si Si20 1 0.1153 0.2549 0.7541 1
Si Si21 1 0.1162 0.2548 0.2452 1
Si Si22 1 0.1510 0.8574 0.6361 1
Si Si23 1 0.1517 0.8569 0.3629 1
Si Si24 1 0.2151 0.1111 0.9998 1
Si Si25 1 0.2856 0.6087 0.0003 1
Si Si26 1 0.3472 0.3543 0.6357 1
Si Si27 1 0.3486 0.3557 0.3648 1
Si Si28 1 0.3848 0.7559 0.2437 1
Si Si29 1 0.3852 0.7614 0.7564 1
Si Si30 1 0.6154 0.2443 0.7545 1
Si Si31 1 0.6156 0.2385 0.2453 1
Si Si32 1 0.6495 0.6449 0.6347 1
Si Si33 1 0.6506 0.6462 0.3648 1
Si Si34 1 0.7171 0.3905 0.9999 1
Si Si35 1 0.7882 0.8918 0.0002 1
Si Si36 1 0.8491 0.1476 0.6350 1
Si Si37 1 0.8499 0.1470 0.3660 1
Si Si38 1 0.8845 0.7377 0.7548 1
Si Si39 1 0.8848 0.7375 0.2457 1
N N40 1 0.0215 0.8110 0.7146 1
N N41 1 0.0233 0.8091 0.2842 1
N N42 1 0.1032 0.8894 0.4992 1
N N43 1 0.1707 0.1834 0.8777 1
N N44 1 0.1717 0.1850 0.1211 1
N N45 1 0.2262 0.2522 0.6470 1
N N46 1 0.2287 0.2527 0.3512 1
N N47 1 0.2714 0.7540 0.6491 1
N N48 1 0.2731 0.7543 0.3508 1
N N49 1 0.3257 0.6816 0.8774 1
N N50 1 0.3269 0.6842 0.1216 1
N N51 1 0.3967 0.3900 0.5006 1
N N52 1 0.4200 0.9009 0.8026 1
N N53 1 0.4737 0.3048 0.7163 1
N N54 1 0.4772 0.3078 0.2867 1
N N55 1 0.5243 0.6902 0.7200 1
N N56 1 0.5270 0.6933 0.2776 1
N N57 1 0.5838 0.0989 0.1978 1
N N58 1 0.5948 0.6155 0.4994 1
N N59 1 0.6635 0.3206 0.8777 1
N N60 1 0.6645 0.3227 0.1232 1
N N61 1 0.7280 0.2502 0.6476 1
N N62 1 0.7302 0.2507 0.3524 1
N N63 1 0.7686 0.7498 0.6478 1
N N64 1 0.7705 0.7502 0.3537 1
N N65 1 0.8276 0.8164 0.8771 1
N N66 1 0.8287 0.8178 0.1240 1
N N67 1 0.8482 0.0336 0.9997 1
N N68 1 0.8799 0.4053 0.9989 1
N N69 1 0.9060 0.1178 0.5008 1
N N70 1 0.9194 0.5977 0.2011 1
N N71 1 0.9205 0.5982 0.7994 1
N N72 1 0.9716 0.1948 0.7225 1
N N73 1 0.9738 0.1932 0.2789 1
Cl Cl74 1 0.0808 0.5494 0.4996 1
Cl Cl75 1 0.4251 0.0499 0.4995 1
O O76 1 0.0867 0.3941 0.2025 1
O O77 1 0.0873 0.3942 0.7973 1
O O78 1 0.1290 0.5824 0.0022 1
O O79 1 0.1546 0.9728 0.0005 1
O O80 1 0.1791 0.9944 0.6872 1
O O81 1 0.1821 0.9922 0.3093 1
O O82 1 0.3197 0.4893 0.6914 1
O O83 1 0.3207 0.4908 0.3090 1
O O84 1 0.3520 0.4734 0.0011 1
O O85 1 0.3717 0.0874 0.9992 1
O O86 1 0.4167 0.8945 0.2000 1
O O87 1 0.5864 0.1057 0.7997 1
O O88 1 0.6253 0.9055 0.0009 1
O O89 1 0.6515 0.5284 0.9990 1
O O90 1 0.6809 0.5067 0.6835 1
O O91 1 0.6812 0.5081 0.3159 1
O O92 1 0.8145 0.0106 0.6843 1
O O93 1 0.8182 0.0084 0.3188 1
] | 3.104 | 0.002 | 0.5563 | 0.0042 |
MP | Cs4Tc6S13 | data_[Cs16Tc24S52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Tc 1.9000 1.3500 0.7417
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.2081]
_cell_length_b [17.3342]
_cell_length_c [13.9337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs4Tc6S13]
_chemical_formula_sum '[Cs16 Tc24 S52]'
_cell_volume [2424.2871]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2055 0.4784 0.7887 1
Cs Cs1 8 0.2134 0.1267 0.9114 1
Tc Tc2 8 0.1347 0.2837 0.5789 1
Tc Tc3 8 0.1410 0.2943 0.3915 1
Tc Tc4 8 0.1544 0.1579 0.4787 1
S S5 8 0.0134 0.0348 0.4393 1
S S6 8 0.0375 0.3172 0.8254 1
S S7 8 0.0413 0.2377 0.0479 1
S S8 8 0.1314 0.4063 0.4948 1
S S9 8 0.1541 0.1574 0.6508 1
S S10 8 0.1679 0.1763 0.3096 1
S S11 4 0.0000 0.3587 0.2500 1
] | 0.989 | 0.0 | 0.3129 | 0.0 |
MP | Sr2LuTaO6 | data_[Sr8Lu4Ta4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Lu 1.2700 1.7500 1.0010
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [8.3173]
_cell_length_b [8.3173]
_cell_length_c [8.3173]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Sr2LuTaO6]
_chemical_formula_sum '[Sr8 Lu4 Ta4 O24]'
_cell_volume [575.3761]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.2500 0.2500 0.2500 1
Lu Lu1 4 0.0000 0.0000 0.5000 1
Ta Ta2 4 0.0000 0.0000 0.0000 1
O O3 24 0.0000 0.0000 0.2399 1
] | 3.487 | 0.0 | 0.5843 | 0.0 |
MP | Te2SO7 | data_[Te4S2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.7962]
_cell_length_b [6.9455]
_cell_length_c [5.0002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Te2SO7]
_chemical_formula_sum '[Te4 S2 O14]'
_cell_volume [305.4842]
_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
[
Te Te0 4 0.1970 0.8209 0.1733 1
S S1 2 0.0000 0.5107 0.6953 1
O O2 4 0.1404 0.5576 0.5465 1
O O3 4 0.2112 0.9418 0.8246 1
O O4 2 0.0000 0.3051 0.7746 1
O O5 2 0.0000 0.6353 0.9533 1
O O6 2 0.0000 0.9328 0.2731 1
] | 2.881 | 0.021 | 0.5387 | 0.0275 |
MP | K2RbTmCl6 | data_[K8Rb4Tm4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Rb 0.8200 2.3500 1.6600
Tm 1.2500 1.7500 1.0950
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.3890]
_cell_length_b [11.3890]
_cell_length_c [11.3890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2RbTmCl6]
_chemical_formula_sum '[K8 Rb4 Tm4 Cl24]'
_cell_volume [1477.2742]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Rb Rb1 4 0.0000 0.0000 0.5000 1
Tm Tm2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2280 1
] | 4.516 | 0.09 | 0.6477 | 0.0857 |
MP | Li2MnF6 | data_[Li8Mn4F24]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9884]
_cell_length_b [4.6339]
_cell_length_c [16.8852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0213]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2MnF6]
_chemical_formula_sum '[Li8 Mn4 F24]'
_cell_volume [390.3126]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.2522 0.5142 0.2285 1
Li Li1 4 0.2538 0.0099 0.0529 1
Mn Mn2 4 0.2473 0.0093 0.3801 1
F F3 4 0.0524 0.7410 0.1250 1
F F4 4 0.0836 0.7029 0.7996 1
F F5 4 0.0950 0.7310 0.9538 1
F F6 4 0.4017 0.2443 0.4553 1
F F7 4 0.4115 0.2276 0.3007 1
F F8 4 0.4533 0.2213 0.6261 1
] | 2.713 | 0.011 | 0.5245 | 0.0164 |
MP | RbPSe3 | data_[Rb6P6Se18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P3_121]
_cell_length_a [7.6006]
_cell_length_b [7.6006]
_cell_length_c [19.6039]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [152]
_chemical_formula_structural [RbPSe3]
_chemical_formula_sum '[Rb6 P6 Se18]'
_cell_volume [980.7761]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 6 0.2687 0.5823 0.7510 1
P P1 6 0.0268 0.1024 0.9474 1
Se Se2 6 0.0438 0.7447 0.2738 1
Se Se3 6 0.0819 0.2395 0.2199 1
Se Se4 6 0.2032 0.4226 0.9252 1
] | 1.123 | 0.0 | 0.3364 | 0.0 |
MP | CsUTe6 | data_[Cs8U8Te48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [31.6018]
_cell_length_b [8.2827]
_cell_length_c [9.5065]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CsUTe6]
_chemical_formula_sum '[Cs8 U8 Te48]'
_cell_volume [2488.3249]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0386 0.2500 0.4137 1
Cs Cs1 4 0.2062 0.7500 0.3962 1
U U2 4 0.1238 0.2500 0.8809 1
U U3 4 0.1239 0.7500 0.9008 1
Te Te4 8 0.0582 0.5069 0.7724 1
Te Te5 8 0.1215 0.0128 0.1452 1
Te Te6 8 0.1902 0.5032 0.7661 1
Te Te7 4 0.0312 0.2500 0.0009 1
Te Te8 4 0.0523 0.7500 0.1425 1
Te Te9 4 0.0937 0.7500 0.5803 1
Te Te10 4 0.1518 0.2500 0.5739 1
Te Te11 4 0.1897 0.2500 0.1294 1
Te Te12 4 0.2176 0.7500 0.9806 1
] | 0.042 | 0.0 | 0.0329 | 0.0 |
MP | Li5La3Nb2O12 | data_[Li20La12Nb8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
La 1.1000 1.9500 1.1720
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [11.1254]
_cell_length_b [11.1438]
_cell_length_c [11.1622]
_cell_angle_alpha [109.4441]
_cell_angle_beta [109.6936]
_cell_angle_gamma [109.0778]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5La3Nb2O12]
_chemical_formula_sum '[Li20 La12 Nb8 O48]'
_cell_volume [1067.8804]
_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 0.0455 0.1085 0.2966 1
Li Li1 1 0.0692 0.4507 0.7514 1
Li Li2 1 0.1141 0.8062 0.5548 1
Li Li3 1 0.1794 0.7547 0.7884 1
Li Li4 1 0.2149 0.9706 0.3886 1
Li Li5 1 0.2508 0.6975 0.3086 1
Li Li6 1 0.2935 0.1803 0.2508 1
Li Li7 1 0.3195 0.6089 0.0711 1
Li Li8 1 0.3872 0.4438 0.1924 1
Li Li9 1 0.4325 0.6841 0.8872 1
Li Li10 1 0.5369 0.7484 0.4280 1
Li Li11 1 0.5815 0.3259 0.1137 1
Li Li12 1 0.6130 0.5613 0.8161 1
Li Li13 1 0.7042 0.8192 0.7499 1
Li Li14 1 0.7439 0.2947 0.6851 1
Li Li15 1 0.7506 0.9323 0.0422 1
Li Li16 1 0.7970 0.0480 0.6167 1
Li Li17 1 0.8893 0.2064 0.4552 1
Li Li18 1 0.9137 0.5274 0.2417 1
Li Li19 1 0.9741 0.8903 0.7158 1
La La20 1 0.1183 0.3731 0.2487 1
La La21 1 0.1301 0.2457 0.8788 1
La La22 1 0.2492 0.8674 0.1148 1
La La23 1 0.2566 0.3714 0.6232 1
La La24 1 0.3805 0.7532 0.6295 1
La La25 1 0.3840 0.1335 0.7556 1
La La26 1 0.6197 0.2480 0.3681 1
La La27 1 0.6283 0.8800 0.2491 1
La La28 1 0.7486 0.1381 0.8916 1
La La29 1 0.7502 0.6350 0.3852 1
La La30 1 0.8701 0.6200 0.7492 1
La La31 1 0.8799 0.7464 0.1295 1
Nb Nb32 1 0.0050 0.0005 0.9997 1
Nb Nb33 1 0.4969 0.0028 0.0030 1
Nb Nb34 1 0.4979 0.4945 0.4994 1
Nb Nb35 1 0.4988 0.0035 0.5007 1
Nb Nb36 1 0.5057 0.5024 0.0028 1
Nb Nb37 1 0.9968 0.4979 0.9960 1
Nb Nb38 1 0.9984 0.4959 0.4966 1
Nb Nb39 1 0.9997 0.0012 0.4999 1
O O40 1 0.0228 0.1994 0.6174 1
O O41 1 0.0293 0.3255 0.4157 1
O O42 1 0.0734 0.8727 0.9002 1
O O43 1 0.0898 0.6095 0.9098 1
O O44 1 0.0899 0.7008 0.1742 1
O O45 1 0.1018 0.9816 0.1793 1
O O46 1 0.1105 0.5925 0.4152 1
O O47 1 0.1160 0.0201 0.6929 1
O O48 1 0.1745 0.2022 0.0879 1
O O49 1 0.1779 0.4747 0.0906 1
O O50 1 0.1909 0.1131 0.5156 1
O O51 1 0.1982 0.5830 0.6781 1
O O52 1 0.2962 0.3257 0.4095 1
O O53 1 0.3037 0.4825 0.8870 1
O O54 1 0.3207 0.9067 0.5175 1
O O55 1 0.3263 0.9078 0.7918 1
O O56 1 0.3832 0.5855 0.4085 1
O O57 1 0.3926 0.3121 0.9869 1
O O58 1 0.3997 0.0703 0.3732 1
O O59 1 0.4077 0.8200 0.0207 1
O O60 1 0.4131 0.0857 0.1161 1
O O61 1 0.4225 0.8200 0.3042 1
O O62 1 0.4753 0.3893 0.8053 1
O O63 1 0.4762 0.5884 0.6770 1
O O64 1 0.5177 0.6204 0.1990 1
O O65 1 0.5221 0.4117 0.3232 1
O O66 1 0.5793 0.1715 0.9717 1
O O67 1 0.5849 0.1690 0.6997 1
O O68 1 0.5896 0.9133 0.8869 1
O O69 1 0.5949 0.9156 0.6146 1
O O70 1 0.6172 0.4153 0.5861 1
O O71 1 0.6189 0.6994 0.0197 1
O O72 1 0.6694 0.0806 0.1999 1
O O73 1 0.6783 0.1006 0.4834 1
O O74 1 0.6977 0.6768 0.5876 1
O O75 1 0.7021 0.5307 0.1298 1
O O76 1 0.7969 0.8897 0.4742 1
O O77 1 0.8023 0.4290 0.3303 1
O O78 1 0.8226 0.8057 0.9221 1
O O79 1 0.8295 0.5316 0.9116 1
O O80 1 0.8845 0.3997 0.5788 1
O O81 1 0.8847 0.9729 0.2959 1
O O82 1 0.9100 0.0199 0.8223 1
O O83 1 0.9134 0.2990 0.8242 1
O O84 1 0.9163 0.3896 0.0876 1
O O85 1 0.9211 0.1104 0.0962 1
O O86 1 0.9732 0.7991 0.3883 1
O O87 1 0.9844 0.6808 0.6023 1
] | 3.475 | 0.058 | 0.5835 | 0.061 |
MP | HfBeO3 | data_[Hf1Be1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
Be 1.5700 1.0500 0.5900
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [3.4383]
_cell_length_b [3.4383]
_cell_length_c [3.4383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [HfBeO3]
_chemical_formula_sum '[Hf1 Be1 O3]'
_cell_volume [40.6485]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hf Hf0 1 0.0000 0.0000 0.0000 1
Be Be1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 1.05 | 0.766 | 0.3238 | 0.3877 |
MP | Cs4Th2P5Se17 | data_[Cs16Th8P20Se68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.4114]
_cell_length_b [33.2827]
_cell_length_c [11.0522]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8974]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs4Th2P5Se17]
_chemical_formula_sum '[Cs16 Th8 P20 Se68]'
_cell_volume [3809.5295]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1779 0.5546 0.1463 1
Cs Cs1 4 0.1975 0.7278 0.1660 1
Cs Cs2 4 0.3029 0.0651 0.2675 1
Cs Cs3 4 0.3087 0.2339 0.3033 1
Th Th4 4 0.2095 0.6087 0.6599 1
Th Th5 4 0.3518 0.0996 0.7910 1
P P6 4 0.0036 0.1654 0.6375 1
P P7 4 0.0232 0.0289 0.9465 1
P P8 4 0.1405 0.1350 0.5180 1
P P9 4 0.3822 0.6862 0.4973 1
P P10 4 0.4822 0.6367 0.4050 1
Se Se11 4 0.0164 0.2293 0.6136 1
Se Se12 4 0.0314 0.5803 0.4425 1
Se Se13 4 0.0647 0.1404 0.8237 1
Se Se14 4 0.0696 0.1457 0.3305 1
Se Se15 4 0.1099 0.5283 0.7237 1
Se Se16 4 0.1607 0.0714 0.5757 1
Se Se17 4 0.1734 0.6722 0.4657 1
Se Se18 4 0.1945 0.6405 0.9120 1
Se Se19 4 0.2300 0.0253 0.9197 1
Se Se20 4 0.3132 0.1461 0.0233 1
Se Se21 4 0.3235 0.1638 0.5955 1
Se Se22 4 0.4239 0.5738 0.8461 1
Se Se23 4 0.4264 0.5804 0.5021 1
Se Se24 4 0.4335 0.6394 0.2108 1
Se Se25 4 0.4342 0.6702 0.6949 1
Se Se26 4 0.4383 0.7446 0.4384 1
Se Se27 4 0.4631 0.0215 0.7474 1
] | 1.312 | 0.0 | 0.3665 | 0.0 |
MP | Mg(AlB14)2 | data_[Mg2Al4B56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
B 2.0400 0.8500 0.4100
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.1732]
_cell_length_b [7.1753]
_cell_length_c [10.9540]
_cell_angle_alpha [101.3739]
_cell_angle_beta [102.4869]
_cell_angle_gamma [111.4294]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Mg(AlB14)2]
_chemical_formula_sum '[Mg2 Al4 B56]'
_cell_volume [488.1811]
_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 0.5025 0.8873 0.1130 1
Mg Mg1 1 0.9962 0.0925 0.3987 1
Al Al2 1 0.2172 0.4778 0.2353 1
Al Al3 1 0.4547 0.1488 0.8115 1
Al Al4 1 0.5104 0.5100 0.4992 1
Al Al5 1 0.7937 0.5322 0.7662 1
B B6 1 0.0320 0.4067 0.7954 1
B B7 1 0.0370 0.2733 0.6400 1
B B8 1 0.0423 0.5342 0.6657 1
B B9 1 0.1083 0.8560 0.9190 1
B B10 1 0.1187 0.8691 0.0860 1
B B11 1 0.1214 0.0963 0.8912 1
B B12 1 0.1292 0.1204 0.1631 1
B B13 1 0.1325 0.2592 0.0402 1
B B14 1 0.1915 0.6890 0.8353 1
B B15 1 0.1944 0.2722 0.7971 1
B B16 1 0.1965 0.4695 0.4251 1
B B17 1 0.2043 0.7242 0.1728 1
B B18 1 0.2108 0.4676 0.5864 1
B B19 1 0.2250 0.8965 0.4522 1
B B20 1 0.2752 0.0980 0.0492 1
B B21 1 0.2865 0.5314 0.9165 1
B B22 1 0.2952 0.2696 0.3261 1
B B23 1 0.3015 0.3051 0.6665 1
B B24 1 0.3017 0.5298 0.0750 1
B B25 1 0.3053 0.7299 0.7075 1
B B26 1 0.3704 0.7420 0.4571 1
B B27 1 0.3717 0.8732 0.3347 1
B B28 1 0.3807 0.1223 0.4151 1
B B29 1 0.3829 0.8981 0.6101 1
B B30 1 0.3862 0.1353 0.5822 1
B B31 1 0.4574 0.4691 0.8358 1
B B32 1 0.4610 0.7273 0.8620 1
B B33 1 0.4663 0.5871 0.7083 1
B B34 1 0.5366 0.4130 0.2937 1
B B35 1 0.5401 0.2731 0.1410 1
B B36 1 0.5405 0.5349 0.1664 1
B B37 1 0.6139 0.8629 0.4192 1
B B38 1 0.6173 0.1015 0.3909 1
B B39 1 0.6219 0.8769 0.5868 1
B B40 1 0.6287 0.2588 0.5443 1
B B41 1 0.6317 0.1242 0.6636 1
B B42 1 0.6938 0.4632 0.9261 1
B B43 1 0.6976 0.6946 0.3356 1
B B44 1 0.6993 0.2739 0.2988 1
B B45 1 0.7063 0.7313 0.6768 1
B B46 1 0.7105 0.4642 0.0859 1
B B47 1 0.7271 0.8992 0.9536 1
B B48 1 0.7746 0.1023 0.5480 1
B B49 1 0.7911 0.2697 0.8288 1
B B50 1 0.7931 0.5365 0.4171 1
B B51 1 0.8027 0.7252 0.2033 1
B B52 1 0.8067 0.5303 0.5774 1
B B53 1 0.8071 0.3077 0.1663 1
B B54 1 0.8684 0.7389 0.9622 1
B B55 1 0.8707 0.8784 0.8378 1
B B56 1 0.8822 0.1273 0.9160 1
B B57 1 0.8841 0.8998 0.1124 1
B B58 1 0.8908 0.1399 0.0825 1
B B59 1 0.9587 0.4662 0.3353 1
B B60 1 0.9622 0.7248 0.3607 1
B B61 1 0.9659 0.5894 0.2048 1
] | 0.826 | 0.0 | 0.2813 | 0.0 |
MP | KHo2Cu(MoO4)4 | data_[K4Ho8Cu4Mo16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ho 1.2300 1.7500 1.0410
Cu 1.9000 1.3500 0.8200
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [5.2822]
_cell_length_b [12.6822]
_cell_length_c [19.7421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3407]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KHo2Cu(MoO4)4]
_chemical_formula_sum '[K4 Ho8 Cu4 Mo16 O64]'
_cell_volume [1320.2797]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0000 0.0292 0.7500 1
Ho Ho1 8 0.0021 0.8526 0.4685 1
Cu Cu2 4 0.0000 0.3096 0.7500 1
Mo Mo3 8 0.0093 0.2586 0.1458 1
Mo Mo4 8 0.0161 0.4382 0.5907 1
O O5 8 0.1043 0.4087 0.8289 1
O O6 8 0.1256 0.1388 0.3281 1
O O7 8 0.1650 0.3310 0.5415 1
O O8 8 0.1810 0.2385 0.0661 1
O O9 8 0.2262 0.4512 0.0997 1
O O10 8 0.2309 0.2979 0.2130 1
O O11 8 0.2355 0.0197 0.0368 1
O O12 8 0.2453 0.1514 0.6294 1
] | 1.153 | 0.028 | 0.3414 | 0.0345 |
MP | BiI | data_[Bi16I16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9520]
_cell_length_b [4.4081]
_cell_length_c [21.6179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.5769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BiI]
_chemical_formula_sum '[Bi16 I16]'
_cell_volume [1510.1173]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.0038 0.0000 0.1127 1
Bi Bi1 4 0.0623 0.0000 0.2540 1
Bi Bi2 4 0.1935 0.5000 0.2456 1
Bi Bi3 4 0.2465 0.5000 0.3879 1
I I4 4 0.1231 0.5000 0.6382 1
I I5 4 0.1239 0.0000 0.4301 1
I I6 4 0.1239 0.5000 0.8546 1
I I7 4 0.1248 0.5000 0.0695 1
] | 0.927 | 0.028 | 0.3013 | 0.0345 |
MP | MoWSe4 | data_[Mo1W1Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.3276]
_cell_length_b [3.3276]
_cell_length_c [14.3233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [MoWSe4]
_chemical_formula_sum '[Mo1 W1 Se4]'
_cell_volume [137.3549]
_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
[
Mo Mo0 1 0.0000 0.0000 0.5000 1
W W1 1 0.3333 0.6667 0.0000 1
Se Se2 2 0.0000 0.0000 0.1174 1
Se Se3 2 0.3333 0.6667 0.3832 1
] | 1.197 | 0.125 | 0.3486 | 0.11 |
MP | TbH7C4O11 | data_[Tb4H28C16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/n]
_cell_length_a [8.8388]
_cell_length_b [8.8388]
_cell_length_c [13.0088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [86]
_chemical_formula_structural [TbH7C4O11]
_chemical_formula_sum '[Tb4 H28 C16 O44]'
_cell_volume [1016.2986]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.5000 0.4649 1
H H1 8 0.0122 0.4113 0.2316 1
H H2 8 0.0238 0.1970 0.6825 1
H H3 8 0.0643 0.8130 0.7956 1
H H4 4 0.0000 0.0000 0.2642 1
C C5 8 0.2066 0.2260 0.0531 1
C C6 8 0.2176 0.2255 0.5488 1
O O7 8 0.0353 0.8684 0.7305 1
O O8 8 0.0909 0.2979 0.0816 1
O O9 8 0.0956 0.2931 0.5739 1
O O10 8 0.1154 0.7315 0.8996 1
O O11 8 0.1218 0.7194 0.4006 1
O O12 4 0.0000 0.5000 0.2758 1
] | 3.558 | 0.0 | 0.5892 | 0.0 |
MP | TaCr3(CuS4)2 | data_[Ta2Cr6Cu4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
Cr 1.6600 1.4000 0.9400
Cu 1.9000 1.3500 0.8200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.4488]
_cell_length_b [11.0635]
_cell_length_c [12.5534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TaCr3(CuS4)2]
_chemical_formula_sum '[Ta2 Cr6 Cu4 S16]'
_cell_volume [478.9786]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 2 0.0000 0.2867 0.3840 1
Cr Cr1 2 0.0000 0.3439 0.9143 1
Cr Cr2 2 0.0000 0.7937 0.1288 1
Cr Cr3 2 0.0000 0.8498 0.5883 1
Cu Cu4 2 0.0000 0.5068 0.1273 1
Cu Cu5 2 0.0000 0.9567 0.3009 1
S S6 2 0.0000 0.0595 0.6705 1
S S7 2 0.0000 0.1345 0.9553 1
S S8 2 0.0000 0.1855 0.2173 1
S S9 2 0.0000 0.3483 0.5747 1
S S10 2 0.0000 0.5613 0.8492 1
S S11 2 0.0000 0.6363 0.5537 1
S S12 2 0.0000 0.6761 0.2889 1
S S13 2 0.0000 0.8560 0.9470 1
] | 0.148 | 0.201 | 0.0866 | 0.1566 |
MP | HoInGe2O7 | data_[Ho4In4Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
In 1.7800 1.5500 0.9400
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.8884]
_cell_length_b [9.0890]
_cell_length_c [9.9821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9409]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [HoInGe2O7]
_chemical_formula_sum '[Ho4 In4 Ge8 O28]'
_cell_volume [611.4402]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 4 0.0012 0.6982 0.7455 1
In In1 4 0.0004 0.3127 0.7529 1
Ge Ge2 4 0.2272 0.9950 0.4540 1
Ge Ge3 4 0.2326 0.0048 0.9537 1
O O4 4 0.0950 0.5059 0.8876 1
O O5 4 0.1003 0.5043 0.3885 1
O O6 4 0.2204 0.1590 0.3563 1
O O7 4 0.2376 0.1684 0.8574 1
O O8 4 0.2431 0.8448 0.8522 1
O O9 4 0.2469 0.3385 0.6471 1
O O10 2 0.0000 0.9425 0.5000 1
O O11 2 0.0000 0.9946 0.0000 1
] | 2.652 | 0.027 | 0.5192 | 0.0335 |
MP | TiAg2O3 | data_[Ti8Ag16O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Ag 1.9300 1.6000 1.0867
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.2973]
_cell_length_b [7.9362]
_cell_length_c [5.0514]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7414]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [TiAg2O3]
_chemical_formula_sum '[Ti8 Ag16 O24]'
_cell_volume [667.4182]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.0770 0.3795 0.1179 1
Ag Ag1 8 0.0947 0.0932 0.5762 1
Ag Ag2 8 0.2478 0.1254 0.2687 1
O O3 8 0.1315 0.1954 0.0321 1
O O4 8 0.1365 0.4357 0.4864 1
O O5 4 0.0000 0.2401 0.2500 1
O O6 4 0.0000 0.4295 0.7500 1
] | 1.27 | 0.04 | 0.3601 | 0.0456 |
MP | Sm4ZrO8 | data_[Sm8Zr2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.7773]
_cell_length_b [3.8746]
_cell_length_c [27.8839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Sm4ZrO8]
_chemical_formula_sum '[Sm8 Zr2 O16]'
_cell_volume [408.0972]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 4 0.0000 0.0000 0.2042 1
Sm Sm1 4 0.0000 0.0000 0.4096 1
Zr Zr2 2 0.0000 0.0000 0.0000 1
O O3 4 0.0000 0.5000 0.0461 1
O O4 4 0.0000 0.5000 0.2407 1
O O5 4 0.0000 0.5000 0.3519 1
O O6 4 0.0000 0.5000 0.4552 1
] | 2.667 | 0.177 | 0.5206 | 0.1426 |
MP | Na5Ca7Zr2TiMnSi8(O8F)4 | data_[Na5Ca7Zr2Ti1Mn1Si8O32F4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
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 [7.2749]
_cell_length_b [10.1632]
_cell_length_c [11.5615]
_cell_angle_alpha [111.9157]
_cell_angle_beta [90.0864]
_cell_angle_gamma [100.4499]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na5Ca7Zr2TiMnSi8(O8F)4]
_chemical_formula_sum '[Na5 Ca7 Zr2 Ti1 Mn1 Si8 O32 F4]'
_cell_volume [777.6392]
_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 2 0.2457 0.9963 0.2539 1
Na Na1 2 0.4088 0.6427 0.7102 1
Na Na2 1 0.5000 0.0000 0.5000 1
Ca Ca3 2 0.0890 0.3606 0.7838 1
Ca Ca4 2 0.2302 0.9937 0.7419 1
Ca Ca5 2 0.4123 0.6335 0.2103 1
Ca Ca6 1 0.5000 0.0000 0.0000 1
Zr Zr7 2 0.0859 0.3482 0.2759 1
Ti Ti8 1 0.0000 0.0000 0.5000 1
Mn Mn9 1 0.0000 0.0000 0.0000 1
Si Si10 2 0.2048 0.7220 0.9894 1
Si Si11 2 0.2069 0.7076 0.4908 1
Si Si12 2 0.3460 0.2925 0.5124 1
Si Si13 2 0.3467 0.2824 0.0135 1
O O14 2 0.0258 0.1288 0.1754 1
O O15 2 0.0370 0.1085 0.6764 1
O O16 2 0.1100 0.6210 0.8486 1
O O17 2 0.1230 0.6599 0.6033 1
O O18 2 0.1417 0.5913 0.3476 1
O O19 2 0.1631 0.6568 0.0962 1
O O20 2 0.1697 0.8705 0.5186 1
O O21 2 0.1717 0.8908 0.0357 1
O O22 2 0.2230 0.1269 0.4768 1
O O23 2 0.2236 0.1141 0.9626 1
O O24 2 0.2897 0.3503 0.4049 1
O O25 2 0.3042 0.3791 0.1554 1
O O26 2 0.3354 0.3545 0.9116 1
O O27 2 0.3389 0.3921 0.6578 1
O O28 2 0.4367 0.7349 0.5089 1
O O29 2 0.4379 0.7506 0.9752 1
F F30 2 0.4607 0.8946 0.7933 1
F F31 2 0.4887 0.8794 0.2915 1
] | 0.179 | 0.02 | 0.0997 | 0.0264 |
MP | LiAlVO4 | data_[Li4Al4V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7807]
_cell_length_b [5.9205]
_cell_length_c [8.1736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [LiAlVO4]
_chemical_formula_sum '[Li4 Al4 V4 O16]'
_cell_volume [279.7393]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2500 0.1294 1
Al Al1 4 0.2500 0.2500 0.7500 1
V V2 4 0.0000 0.0000 0.5000 1
O O3 8 0.0000 0.0320 0.7341 1
O O4 8 0.2299 0.2500 0.5169 1
] | 1.79 | 0.042 | 0.4309 | 0.0474 |
MP | Mn21O40 | data_[Mn42O80]
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
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.2761]
_cell_length_b [8.4060]
_cell_length_c [21.1020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Mn21O40]
_chemical_formula_sum '[Mn42 O80]'
_cell_volume [1440.3521]
_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 4 0.0007 0.3007 0.2511 1
Mn Mn1 4 0.0499 0.0465 0.8455 1
Mn Mn2 4 0.0505 0.5502 0.3506 1
Mn Mn3 4 0.0946 0.8008 0.9493 1
Mn Mn4 4 0.1001 0.8001 0.4502 1
Mn Mn5 4 0.1466 0.5561 0.0528 1
Mn Mn6 4 0.1499 0.0500 0.5498 1
Mn Mn7 4 0.1995 0.2997 0.6494 1
Mn Mn8 4 0.2044 0.2958 0.1529 1
Mn Mn9 4 0.2492 0.5494 0.7483 1
Mn Mn10 2 0.0000 0.1676 0.0000 1
O O11 4 0.0118 0.5327 0.7434 1
O O12 4 0.0129 0.0674 0.2472 1
O O13 4 0.0303 0.2800 0.8426 1
O O14 4 0.0326 0.3177 0.3447 1
O O15 4 0.0651 0.8156 0.8537 1
O O16 4 0.0683 0.7825 0.3563 1
O O17 4 0.0880 0.0325 0.4559 1
O O18 4 0.0890 0.5753 0.9555 1
O O19 4 0.1116 0.0359 0.9408 1
O O20 4 0.1121 0.5676 0.4444 1
O O21 4 0.1304 0.8104 0.0416 1
O O22 4 0.1319 0.8175 0.5440 1
O O23 4 0.1677 0.2824 0.5556 1
O O24 4 0.1718 0.2983 0.0585 1
O O25 4 0.1871 0.5321 0.6547 1
O O26 4 0.1883 0.0638 0.1585 1
O O27 4 0.2117 0.0674 0.6438 1
O O28 4 0.2137 0.5255 0.1481 1
O O29 4 0.2314 0.3171 0.7432 1
O O30 4 0.2334 0.2818 0.2461 1
] | 0.13 | 0.058 | 0.0786 | 0.061 |
MP | RbAuF4 | data_[Rb4Au4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.4067]
_cell_length_b [6.4067]
_cell_length_c [11.9971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [RbAuF4]
_chemical_formula_sum '[Rb4 Au4 F16]'
_cell_volume [492.4289]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.0000 0.0000 0.2500 1
Au Au1 4 0.0000 0.5000 0.0000 1
F F2 16 0.1546 0.3454 0.6151 1
] | 2.451 | 0.0 | 0.501 | 0.0 |
MP | ZnIn3AsSe4 | data_[Zn1In3As1Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
In 1.7800 1.5500 0.9400
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9761]
_cell_length_b [7.2745]
_cell_length_c [7.3186]
_cell_angle_alpha [80.0861]
_cell_angle_beta [66.0145]
_cell_angle_gamma [65.8204]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [ZnIn3AsSe4]
_chemical_formula_sum '[Zn1 In3 As1 Se4]'
_cell_volume [265.1827]
_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 0.9872 0.0035 0.9984 1
In In1 1 0.3967 0.3955 0.8080 1
In In2 1 0.6120 0.6029 0.1934 1
In In3 1 0.8029 0.8005 0.6014 1
As As4 1 0.4262 0.7163 0.9040 1
Se Se5 1 0.0520 0.2789 0.1129 1
Se Se6 1 0.2570 0.4801 0.4908 1
Se Se7 1 0.6462 0.9181 0.2960 1
Se Se8 1 0.8699 0.1042 0.6951 1
] | 0.818 | 0.003 | 0.2797 | 0.0058 |
MP | ZnS | data_[Zn16S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.8517]
_cell_length_b [3.8517]
_cell_length_c [50.4108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn16 S16]'
_cell_volume [647.6869]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 1 0.0000 0.0000 0.0000 1
Zn Zn1 1 0.0000 0.0000 0.1875 1
Zn Zn2 1 0.0000 0.0000 0.3750 1
Zn Zn3 1 0.0000 0.0000 0.6250 1
Zn Zn4 1 0.0000 0.0000 0.8125 1
Zn Zn5 1 0.3333 0.6667 0.0625 1
Zn Zn6 1 0.3333 0.6667 0.3125 1
Zn Zn7 1 0.3333 0.6667 0.4375 1
Zn Zn8 1 0.3333 0.6667 0.5625 1
Zn Zn9 1 0.3333 0.6667 0.6875 1
Zn Zn10 1 0.3333 0.6667 0.9375 1
Zn Zn11 1 0.6667 0.3333 0.1250 1
Zn Zn12 1 0.6667 0.3333 0.2500 1
Zn Zn13 1 0.6667 0.3333 0.5000 1
Zn Zn14 1 0.6667 0.3333 0.7500 1
Zn Zn15 1 0.6667 0.3333 0.8750 1
S S16 1 0.0000 0.0000 0.0469 1
S S17 1 0.0000 0.0000 0.2344 1
S S18 1 0.0000 0.0000 0.4219 1
S S19 1 0.0000 0.0000 0.6719 1
S S20 1 0.0000 0.0000 0.8594 1
S S21 1 0.3333 0.6667 0.1094 1
S S22 1 0.3333 0.6667 0.3593 1
S S23 1 0.3333 0.6667 0.4843 1
S S24 1 0.3333 0.6667 0.6093 1
S S25 1 0.3333 0.6667 0.7343 1
S S26 1 0.3333 0.6667 0.9843 1
S S27 1 0.6667 0.3333 0.1718 1
S S28 1 0.6667 0.3333 0.2968 1
S S29 1 0.6667 0.3333 0.5469 1
S S30 1 0.6667 0.3333 0.7968 1
S S31 1 0.6667 0.3333 0.9219 1
] | 2.04 | 0.001 | 0.4595 | 0.0024 |
MP | Mg2Ga2S5 | data_[Mg2Ga2S5]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Ga 1.8100 1.3000 0.7600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7357]
_cell_length_b [3.7357]
_cell_length_c [15.4396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg2Ga2S5]
_chemical_formula_sum '[Mg2 Ga2 S5]'
_cell_volume [186.6017]
_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
[
Mg Mg0 2 0.3333 0.6667 0.0991 1
Ga Ga1 2 0.3333 0.6667 0.6714 1
S S2 2 0.3333 0.6667 0.3934 1
S S3 2 0.3333 0.6667 0.8141 1
S S4 1 0.0000 0.0000 0.0000 1
] | 1.16 | 0.005 | 0.3425 | 0.0088 |
MP | HgS | data_[Hg3S3]
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 [P3_221]
_cell_length_a [4.4307]
_cell_length_b [4.4307]
_cell_length_c [9.7456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [154]
_chemical_formula_structural [HgS]
_chemical_formula_sum '[Hg3 S3]'
_cell_volume [165.6857]
_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
[
Hg Hg0 3 0.0000 0.7584 0.3333 1
S S1 3 0.0000 0.4565 0.8333 1
] | 1.686 | 0.004 | 0.4181 | 0.0073 |
MP | HfO2 | data_[Hf34O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hf 1.3000 1.5500 0.8500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.8693]
_cell_length_b [10.9949]
_cell_length_c [11.1355]
_cell_angle_alpha [90.8040]
_cell_angle_beta [92.2987]
_cell_angle_gamma [93.7647]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [HfO2]
_chemical_formula_sum '[Hf34 O68]'
_cell_volume [1326.6428]
_cell_formula_units_Z [34]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0134 0.7973 0.3601 1
Hf Hf1 1 0.0405 0.4998 0.3413 1
Hf Hf2 1 0.0590 0.2793 0.0909 1
Hf Hf3 1 0.0848 0.7146 0.8654 1
Hf Hf4 1 0.1556 0.0219 0.1567 1
Hf Hf5 1 0.1910 0.9282 0.6887 1
Hf Hf6 1 0.2285 0.3393 0.7827 1
Hf Hf7 1 0.2467 0.6244 0.6453 1
Hf Hf8 1 0.2572 0.3575 0.5104 1
Hf Hf9 1 0.3014 0.5904 0.0940 1
Hf Hf10 1 0.3149 0.3409 0.2445 1
Hf Hf11 1 0.3654 0.8810 0.9286 1
Hf Hf12 1 0.3821 0.0488 0.4084 1
Hf Hf13 1 0.4362 0.6131 0.3553 1
Hf Hf14 1 0.4384 0.1387 0.7132 1
Hf Hf15 1 0.4678 0.8417 0.5935 1
Hf Hf16 1 0.4950 0.3509 0.9892 1
Hf Hf17 1 0.5103 0.0930 0.1257 1
Hf Hf18 1 0.5569 0.3061 0.4567 1
Hf Hf19 1 0.6012 0.6024 0.9557 1
Hf Hf20 1 0.6653 0.4540 0.6845 1
Hf Hf21 1 0.6717 0.8633 0.3741 1
Hf Hf22 1 0.6762 0.8778 0.0098 1
Hf Hf23 1 0.7144 0.0137 0.7114 1
Hf Hf24 1 0.7429 0.2530 0.8855 1
Hf Hf25 1 0.7702 0.3821 0.1833 1
Hf Hf26 1 0.7799 0.5834 0.3944 1
Hf Hf27 1 0.7844 0.7331 0.7048 1
Hf Hf28 1 0.8388 0.0519 0.2178 1
Hf Hf29 1 0.9036 0.3047 0.5759 1
Hf Hf30 1 0.9279 0.6997 0.1072 1
Hf Hf31 1 0.9561 0.0332 0.5491 1
Hf Hf32 1 0.9709 0.9869 0.8853 1
Hf Hf33 1 0.9827 0.4514 0.8491 1
O O34 1 0.0021 0.5855 0.9929 1
O O35 1 0.0049 0.1256 0.2069 1
O O36 1 0.0086 0.8754 0.1903 1
O O37 1 0.0206 0.1962 0.5016 1
O O38 1 0.0527 0.3583 0.6927 1
O O39 1 0.0589 0.0445 0.7147 1
O O40 1 0.0666 0.0956 0.9933 1
O O41 1 0.0681 0.6600 0.2419 1
O O42 1 0.0743 0.9068 0.4999 1
O O43 1 0.1119 0.3371 0.9219 1
O O44 1 0.1203 0.7497 0.6816 1
O O45 1 0.1498 0.8945 0.8670 1
O O46 1 0.1543 0.5502 0.8078 1
O O47 1 0.1653 0.3691 0.3484 1
O O48 1 0.1729 0.5343 0.4968 1
O O49 1 0.1975 0.4376 0.1275 1
O O50 1 0.2123 0.2020 0.1592 1
O O51 1 0.2333 0.9854 0.3117 1
O O52 1 0.2494 0.7281 0.9828 1
O O53 1 0.2708 0.2246 0.6457 1
O O54 1 0.3083 0.4589 0.6730 1
O O55 1 0.3298 0.9660 0.5687 1
O O56 1 0.3301 0.0177 0.8055 1
O O57 1 0.3307 0.2270 0.3995 1
O O58 1 0.3307 0.6955 0.2419 1
O O59 1 0.3342 0.9920 0.0798 1
O O60 1 0.3547 0.7809 0.7366 1
O O61 1 0.3881 0.2683 0.8537 1
O O62 1 0.3906 0.6750 0.5257 1
O O63 1 0.4067 0.4346 0.4118 1
O O64 1 0.4213 0.5179 0.9663 1
O O65 1 0.4243 0.4968 0.2012 1
O O66 1 0.4323 0.2563 0.1277 1
O O67 1 0.4919 0.8970 0.4146 1
O O68 1 0.5020 0.1489 0.5405 1
O O69 1 0.5091 0.7545 0.9813 1
O O70 1 0.5112 0.3898 0.6072 1
O O71 1 0.5153 0.1215 0.3026 1
O O72 1 0.5314 0.9732 0.7098 1
O O73 1 0.5353 0.9843 0.9746 1
O O74 1 0.6120 0.6781 0.3576 1
O O75 1 0.6216 0.1773 0.7602 1
O O76 1 0.6218 0.4058 0.8580 1
O O77 1 0.6226 0.2151 0.0165 1
O O78 1 0.6445 0.4640 0.0739 1
O O79 1 0.6462 0.6254 0.7829 1
O O80 1 0.6515 0.9381 0.2005 1
O O81 1 0.6613 0.8393 0.5708 1
O O82 1 0.6694 0.4194 0.3322 1
O O83 1 0.7160 0.3341 0.5490 1
O O84 1 0.7196 0.8638 0.8338 1
O O85 1 0.7378 0.5953 0.5756 1
O O86 1 0.7418 0.7071 0.0468 1
O O87 1 0.7553 0.2014 0.2191 1
O O88 1 0.8121 0.1290 0.6018 1
O O89 1 0.8246 0.7670 0.3263 1
O O90 1 0.8274 0.9903 0.0444 1
O O91 1 0.8283 0.3722 0.7521 1
O O92 1 0.8287 0.9871 0.3945 1
O O93 1 0.8321 0.1030 0.8420 1
O O94 1 0.8454 0.5571 0.2231 1
O O95 1 0.8708 0.9021 0.6757 1
O O96 1 0.8846 0.3396 0.9874 1
O O97 1 0.9044 0.4259 0.4415 1
O O98 1 0.9155 0.6287 0.7750 1
O O99 1 0.9563 0.8114 0.9554 1
O O100 1 0.9634 0.6447 0.4442 1
O O101 1 0.9634 0.3729 0.2083 1
] | 3.779 | 0.229 | 0.6038 | 0.1722 |
MP | LiCr(PO3)3 | data_[Li4Cr4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6727]
_cell_length_b [9.7515]
_cell_length_c [9.7511]
_cell_angle_alpha [106.0352]
_cell_angle_beta [106.5427]
_cell_angle_gamma [112.4306]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCr(PO3)3]
_chemical_formula_sum '[Li4 Cr4 P12 O36]'
_cell_volume [734.0842]
_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 2 0.3454 0.9321 0.4965 1
Li Li1 2 0.3530 0.1636 0.3181 1
Cr Cr2 2 0.1021 0.2967 0.2150 1
Cr Cr3 2 0.2604 0.7698 0.7200 1
P P4 2 0.0137 0.3894 0.6457 1
P P5 2 0.0468 0.7897 0.1592 1
P P6 2 0.1896 0.0862 0.9238 1
P P7 2 0.3151 0.4247 0.5887 1
P P8 2 0.4280 0.6685 0.2982 1
P P9 2 0.4901 0.8505 0.1043 1
O O10 2 0.0148 0.3694 0.8026 1
O O11 2 0.0382 0.7301 0.9968 1
O O12 2 0.0587 0.5644 0.6771 1
O O13 2 0.0979 0.9053 0.8098 1
O O14 2 0.1024 0.1733 0.8435 1
O O15 2 0.1519 0.7440 0.4933 1
O O16 2 0.1565 0.3529 0.6265 1
O O17 2 0.2089 0.9281 0.2947 1
O O18 2 0.2187 0.1356 0.0937 1
O O19 2 0.2625 0.3121 0.4180 1
O O20 2 0.2725 0.5213 0.2605 1
O O21 2 0.3620 0.1781 0.9130 1
O O22 2 0.3731 0.8245 0.9502 1
O O23 2 0.3917 0.6064 0.6421 1
O O24 2 0.3954 0.7007 0.1411 1
O O25 2 0.4282 0.3775 0.7013 1
O O26 2 0.4380 0.9891 0.7505 1
O O27 2 0.4943 0.8245 0.4435 1
] | 3.178 | 0.019 | 0.562 | 0.0254 |
MP | U2CuP2(HO)24 | data_[U4Cu2P4H48O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/nnc]
_cell_length_a [7.0482]
_cell_length_b [7.0482]
_cell_length_c [21.1004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [126]
_chemical_formula_structural [U2CuP2(HO)24]
_chemical_formula_sum '[U4 Cu2 P4 H48 O48]'
_cell_volume [1048.1974]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.0000 0.2087 1
Cu Cu1 2 0.0000 0.0000 0.0000 1
P P2 4 0.0000 0.5000 0.2500 1
H H3 16 0.0839 0.3449 0.0297 1
H H4 16 0.0966 0.3224 0.6269 1
H H5 16 0.1489 0.1597 0.4154 1
O O6 16 0.0380 0.3267 0.2061 1
O O7 16 0.0772 0.2649 0.5848 1
O O8 8 0.0000 0.2729 0.0000 1
O O9 4 0.0000 0.0000 0.1226 1
O O10 4 0.0000 0.0000 0.2948 1
] | 1.081 | 0.0 | 0.3292 | 0.0 |
MP | KTaF6 | data_[K2Ta2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_2/mcm]
_cell_length_a [5.3413]
_cell_length_b [5.3413]
_cell_length_c [10.0026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [132]
_chemical_formula_structural [KTaF6]
_chemical_formula_sum '[K2 Ta2 F12]'
_cell_volume [285.3701]
_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 2 0.0000 0.0000 0.2500 1
Ta Ta1 2 0.5000 0.5000 0.0000 1
F F2 8 0.3185 0.3185 0.3648 1
F F3 4 0.2441 0.2441 0.0000 1
] | 6.374 | 0.0 | 0.7344 | 0.0 |
MP | Rb2S2O7 | data_[Rb8S8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.9284]
_cell_length_b [7.6950]
_cell_length_c [7.7628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3224]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Rb2S2O7]
_chemical_formula_sum '[Rb8 S8 O28]'
_cell_volume [768.9453]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1434 0.1515 0.8492 1
S S1 8 0.1014 0.3189 0.3562 1
O O2 8 0.0584 0.2087 0.4857 1
O O3 8 0.1501 0.2178 0.2257 1
O O4 8 0.1631 0.4650 0.4252 1
O O5 4 0.0000 0.4222 0.2500 1
] | 5.059 | 0.0 | 0.6761 | 0.0 |
MP | LiVF5 | data_[Li4V4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.2775]
_cell_length_b [6.0197]
_cell_length_c [12.7786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiVF5]
_chemical_formula_sum '[Li4 V4 F20]'
_cell_volume [405.9619]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0110 0.6345 0.6455 1
V V1 4 0.1747 0.8786 0.0898 1
F F2 4 0.0339 0.1651 0.4910 1
F F3 4 0.0801 0.1054 0.9983 1
F F4 4 0.0942 0.4190 0.3280 1
F F5 4 0.1294 0.9244 0.6695 1
F F6 4 0.1809 0.3585 0.6590 1
] | 1.933 | 0.039 | 0.4476 | 0.0447 |
MP | Dy11Y5O24 | data_[Dy11Y5O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Y 1.2200 1.8000 1.0400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.2572]
_cell_length_b [9.2572]
_cell_length_c [9.2567]
_cell_angle_alpha [109.4599]
_cell_angle_beta [109.4740]
_cell_angle_gamma [109.4783]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Dy11Y5O24]
_chemical_formula_sum '[Dy11 Y5 O24]'
_cell_volume [610.6633]
_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 0.0001 0.5002 0.0001 1
Dy Dy1 1 0.0327 0.7827 0.7500 1
Y Y2 1 0.2176 0.2500 0.9675 1
Dy Dy3 1 0.2499 0.9672 0.2172 1
Dy Dy4 1 0.2502 0.4676 0.7174 1
Dy Dy5 1 0.2827 0.7500 0.5327 1
Dy Dy6 1 0.4675 0.7174 0.2501 1
Dy Dy7 1 0.4999 0.9997 1.0000 1
Dy Dy8 1 0.5002 0.5003 0.5002 1
Y Y9 1 0.5325 0.2825 0.7500 1
Y Y10 1 0.7173 0.2500 0.4672 1
Dy Dy11 1 0.7499 0.0323 0.7825 1
Dy Dy12 1 0.7501 0.5330 0.2829 1
Dy Dy13 1 0.7827 0.7500 0.0328 1
Y Y14 1 0.9675 0.2174 0.2501 1
Dy Dy15 1 1.0000 0.9998 0.4999 1
O O16 1 0.0105 0.2712 0.0419 1
O O17 1 0.0312 0.7607 0.4891 1
O O18 1 0.0422 0.0103 0.2716 1
O O19 1 0.2289 0.7398 0.2709 1
O O20 1 0.2300 0.4694 0.4584 1
O O21 1 0.2399 0.5113 0.9690 1
O O22 1 0.2605 0.7295 0.7715 1
O O23 1 0.2702 0.2282 0.7387 1
O O24 1 0.2717 0.0416 0.0109 1
O O25 1 0.4574 0.2295 0.4681 1
O O26 1 0.4693 0.4584 0.2300 1
O O27 1 0.4890 0.0306 0.7606 1
O O28 1 0.5105 0.9681 0.2387 1
O O29 1 0.5312 0.5424 0.7705 1
O O30 1 0.5420 0.7705 0.5311 1
O O31 1 0.7281 0.9576 0.9888 1
O O32 1 0.7296 0.7717 0.2607 1
O O33 1 0.7387 0.2706 0.2279 1
O O34 1 0.7608 0.4896 0.0318 1
O O35 1 0.7707 0.5319 0.5424 1
O O36 1 0.7714 0.2601 0.7295 1
O O37 1 0.9577 0.9887 0.7281 1
O O38 1 0.9693 0.2394 0.5113 1
O O39 1 0.9890 0.7289 0.9580 1
] | 3.963 | 0.0 | 0.6155 | 0.0 |
MP | Na3AsO4 | data_[Na6As2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
As 2.1800 1.1500 0.6600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.1279]
_cell_length_b [6.0713]
_cell_length_c [5.6679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Na3AsO4]
_chemical_formula_sum '[Na6 As2 O8]'
_cell_volume [245.2837]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2484 0.3259 0.9956 1
Na Na1 2 0.0000 0.1580 0.4950 1
As As2 2 0.0000 0.8285 0.0016 1
O O3 4 0.1989 0.6941 0.9011 1
O O4 2 0.0000 0.0989 0.9043 1
O O5 2 0.0000 0.8231 0.3060 1
] | 3.465 | 0.0 | 0.5828 | 0.0 |
MP | Li2MgAu | data_[Li4Mg2Au2]
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
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.8169]
_cell_length_b [10.9962]
_cell_length_c [15.2761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2MgAu]
_chemical_formula_sum '[Li4 Mg2 Au2]'
_cell_volume [1817.0012]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2756 0.0000 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Au Au2 2 0.0000 0.5000 0.0000 1
] | 0.638 | 1.166 | 0.2399 | 0.4955 |
MP | SrEr2O4 | data_[Sr1Er2O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Er 1.2400 1.7500 1.0300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.8708]
_cell_length_b [3.3467]
_cell_length_c [7.0618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7733]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [SrEr2O4]
_chemical_formula_sum '[Sr1 Er2 O4]'
_cell_volume [137.7824]
_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 0.8762 0.0000 0.6697 1
Er Er1 1 0.3390 0.5000 0.4033 1
Er Er2 1 0.7889 0.0000 0.1226 1
O O3 1 0.0579 0.0000 0.3556 1
O O4 1 0.4853 0.0000 0.5692 1
O O5 1 0.5822 0.5000 0.2079 1
O O6 1 0.8824 0.5000 0.9182 1
] | 3.097 | 0.29 | 0.5558 | 0.2038 |
MP | RbLiVPO5 | data_[Rb4Li4V4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [7.5733]
_cell_length_b [8.4047]
_cell_length_c [8.5982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [RbLiVPO5]
_chemical_formula_sum '[Rb4 Li4 V4 P4 O20]'
_cell_volume [547.2888]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1153 0.0448 0.2666 1
Li Li1 4 0.1769 0.7454 0.0481 1
V V2 4 0.0951 0.4754 0.6284 1
P P3 4 0.1367 0.3147 0.9005 1
O O4 4 0.0190 0.9181 0.6675 1
O O5 4 0.0644 0.3127 0.4898 1
O O6 4 0.0845 0.1427 0.9393 1
O O7 4 0.2010 0.3944 0.0527 1
O O8 4 0.2249 0.6809 0.2651 1
] | 2.355 | 0.128 | 0.4919 | 0.112 |
MP | Li5Ti(SiO4)2 | data_[Li10Ti2Si4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.4360]
_cell_length_b [7.6457]
_cell_length_c [6.2477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.0640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Ti(SiO4)2]
_chemical_formula_sum '[Li10 Ti2 Si4 O16]'
_cell_volume [354.9766]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1799 0.9885 0.2674 1
Li Li1 2 0.0000 0.3270 0.5000 1
Li Li2 2 0.0000 0.6797 0.5000 1
Li Li3 2 0.0000 0.6988 0.0000 1
Ti Ti4 2 0.0000 0.3242 0.0000 1
Si Si5 4 0.1782 0.9926 0.7485 1
O O6 4 0.0350 0.8336 0.7497 1
O O7 4 0.0500 0.1756 0.7608 1
O O8 4 0.1935 0.4992 0.4553 1
O O9 4 0.1944 0.4957 0.0196 1
] | 0.553 | 0.065 | 0.219 | 0.0667 |
MP | Li2Mg2(SO4)3 | data_[Li8Mg8S12O48]
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
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [12.3486]
_cell_length_b [8.6380]
_cell_length_c [8.8097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Li2Mg2(SO4)3]
_chemical_formula_sum '[Li8 Mg8 S12 O48]'
_cell_volume [939.7148]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1813 0.2144 0.2232 1
Mg Mg1 8 0.1090 0.2546 0.5417 1
S S2 8 0.1484 0.1061 0.8959 1
S S3 4 0.0000 0.4525 0.2500 1
O O4 8 0.0373 0.1511 0.9333 1
O O5 8 0.0625 0.4542 0.6421 1
O O6 8 0.0777 0.3489 0.3318 1
O O7 8 0.1585 0.0658 0.3930 1
O O8 8 0.1805 0.1676 0.7436 1
O O9 8 0.2236 0.1699 0.0133 1
] | 5.873 | 0.0 | 0.7137 | 0.0 |
MP | SrAl4O7 | data_[Sr4Al16O28]
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 [Cmme]
_cell_length_a [9.2577]
_cell_length_b [13.5460]
_cell_length_c [4.8409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [67]
_chemical_formula_structural [SrAl4O7]
_chemical_formula_sum '[Sr4 Al16 O28]'
_cell_volume [607.0676]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2500 0.2500 0.0000 1
Al Al1 8 0.0000 0.1307 0.5564 1
Al Al2 4 0.0000 0.0000 0.0000 1
Al Al3 4 0.2500 0.0000 0.5000 1
O O4 16 0.1426 0.4304 0.7323 1
O O5 8 0.0000 0.1165 0.2016 1
O O6 4 0.0000 0.2500 0.6784 1
] | 3.233 | 0.135 | 0.5661 | 0.1166 |
MP | BeGeIr2 | data_[Be2Ge2Ir4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Be 1.5700 1.0500 0.5900
Ge 2.0100 1.2500 0.7700
Ir 2.2000 1.3500 0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.0526]
_cell_length_b [10.0558]
_cell_length_c [14.2172]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [BeGeIr2]
_chemical_formula_sum '[Be2 Ge2 Ir4]'
_cell_volume [1294.2023]
_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
[
Be Be0 2 0.0000 0.0000 0.0000 1
Ge Ge1 2 0.0000 0.5000 0.5000 1
Ir Ir2 4 0.2454 0.0000 0.0000 1
] | 0.02 | 3.006 | 0.0183 | 0.7914 |
MP | Ce2Se4O17 | data_[Ce8Se16O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [12.3184]
_cell_length_b [16.2277]
_cell_length_c [9.4120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.3028]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Ce2Se4O17]
_chemical_formula_sum '[Ce8 Se16 O68]'
_cell_volume [1455.8908]
_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
[
Ce Ce0 4 0.3464 0.4587 0.5309 1
Ce Ce1 4 0.3489 0.1373 0.0326 1
Se Se2 4 0.0512 0.4524 0.0124 1
Se Se3 4 0.1435 0.0486 0.5482 1
Se Se4 4 0.2377 0.3371 0.7360 1
Se Se5 4 0.4593 0.6632 0.8282 1
O O6 4 0.0331 0.9061 0.8432 1
O O7 4 0.0571 0.0050 0.1010 1
O O8 4 0.0729 0.3206 0.6560 1
O O9 4 0.1276 0.1776 0.9226 1
O O10 4 0.1348 0.5021 0.9505 1
O O11 4 0.1627 0.4070 0.2162 1
O O12 4 0.2087 0.7946 0.8349 1
O O13 4 0.2352 0.8792 0.2101 1
O O14 4 0.2486 0.3399 0.5682 1
O O15 4 0.2503 0.0149 0.0485 1
O O16 4 0.2875 0.4317 0.8317 1
O O17 4 0.3433 0.2650 0.8854 1
O O18 4 0.3588 0.2625 0.1824 1
O O19 4 0.4083 0.4287 0.2213 1
O O20 4 0.4390 0.3397 0.4877 1
O O21 4 0.4510 0.0205 0.0159 1
O O22 4 0.4527 0.1192 0.3522 1
] | 0.422 | 0.136 | 0.1831 | 0.1172 |
MP | KNa2FeO3 | data_[K4Na8Fe4O12]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6244]
_cell_length_b [6.3701]
_cell_length_c [10.3227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KNa2FeO3]
_chemical_formula_sum '[K4 Na8 Fe4 O12]'
_cell_volume [435.5975]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1623 0.7500 0.4747 1
Na Na1 8 0.0065 0.5061 0.7695 1
Fe Fe2 4 0.1700 0.7500 0.0076 1
O O3 4 0.0000 0.0000 0.0000 1
O O4 4 0.1671 0.2500 0.3587 1
O O5 4 0.2064 0.2500 0.6711 1
] | 0.502 | 0.01 | 0.2056 | 0.0152 |
MP | LiPWCO7 | data_[Li2P2W2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
P 2.1900 1.0000 0.5500
W 2.3600 1.3500 0.7667
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.1671]
_cell_length_b [6.5355]
_cell_length_c [8.9205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4721]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiPWCO7]
_chemical_formula_sum '[Li2 P2 W2 C2 O14]'
_cell_volume [300.3225]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 2 0.2607 0.4930 0.7877 1
P P1 2 0.2856 0.2495 0.4271 1
W W2 2 0.2074 0.7449 0.3285 1
C C3 2 0.2823 0.7565 0.0503 1
O O4 2 0.0488 0.7593 0.1119 1
O O5 2 0.1595 0.2677 0.5777 1
O O6 2 0.1846 0.0583 0.3392 1
O O7 2 0.2246 0.4347 0.3247 1
O O8 2 0.3082 0.7291 0.9163 1
O O9 2 0.4138 0.7335 0.5375 1
O O10 2 0.4749 0.7767 0.1588 1
] | 2.939 | 0.077 | 0.5434 | 0.076 |
MP | Li6Ti3V(PO4)6 | data_[Li6Ti3V1P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5416]
_cell_length_b [8.5901]
_cell_length_c [8.5935]
_cell_angle_alpha [62.6351]
_cell_angle_beta [62.8044]
_cell_angle_gamma [62.7584]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6Ti3V(PO4)6]
_chemical_formula_sum '[Li6 Ti3 V1 P6 O24]'
_cell_volume [472.9575]
_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 0.0253 0.0025 0.9942 1
Li Li1 1 0.2299 0.8380 0.6584 1
Li Li2 1 0.4719 0.5060 0.4963 1
Li Li3 1 0.6614 0.2309 0.8362 1
Li Li4 1 0.7546 0.1467 0.3469 1
Li Li5 1 0.8353 0.6612 0.2307 1
Ti Ti6 1 0.1461 0.1455 0.1370 1
Ti Ti7 1 0.3537 0.3615 0.3539 1
Ti Ti8 1 0.6475 0.6494 0.6495 1
V V9 1 0.8559 0.8542 0.8542 1
P P10 1 0.0544 0.7533 0.4474 1
P P11 1 0.2533 0.5422 0.9552 1
P P12 1 0.4487 0.0565 0.7498 1
P P13 1 0.5439 0.9588 0.2530 1
P P14 1 0.7516 0.4505 0.0534 1
P P15 1 0.9532 0.2530 0.5388 1
O O16 1 0.0368 0.8039 0.6052 1
O O17 1 0.0510 0.9202 0.2655 1
O O18 1 0.0968 0.7306 0.9402 1
O O19 1 0.1198 0.3117 0.4887 1
O O20 1 0.1930 0.3816 0.9921 1
O O21 1 0.2418 0.5975 0.4152 1
O O22 1 0.2602 0.0720 0.9067 1
O O23 1 0.3210 0.4976 0.1129 1
O O24 1 0.3747 0.0023 0.2010 1
O O25 1 0.4097 0.5638 0.7642 1
O O26 1 0.4337 0.2393 0.5843 1
O O27 1 0.4870 0.8900 0.6947 1
O O28 1 0.5186 0.1161 0.3119 1
O O29 1 0.5610 0.7694 0.4116 1
O O30 1 0.5976 0.4186 0.2455 1
O O31 1 0.6073 0.0342 0.8040 1
O O32 1 0.6933 0.4878 0.8906 1
O O33 1 0.7298 0.9375 0.0943 1
O O34 1 0.7654 0.4123 0.5659 1
O O35 1 0.8072 0.6056 0.0330 1
O O36 1 0.8874 0.6949 0.4900 1
O O37 1 0.9051 0.2570 0.0727 1
O O38 1 0.9418 0.0951 0.7259 1
O O39 1 0.9732 0.1997 0.3797 1
] | 0.026 | 0.074 | 0.0225 | 0.0737 |
MP | ZnS | data_[Zn4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [3.8525]
_cell_length_b [3.8525]
_cell_length_c [12.6082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ZnS]
_chemical_formula_sum '[Zn4 S4]'
_cell_volume [162.0574]
_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 2 0.0000 0.0000 0.0001 1
Zn Zn1 2 0.3333 0.6667 0.2500 1
S S2 2 0.0000 0.0000 0.1873 1
S S3 2 0.3333 0.6667 0.4376 1
] | 2.047 | 0.001 | 0.4603 | 0.0024 |
MP | Li3Mn4O8 | data_[Li12Mn16O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7657]
_cell_length_b [9.9552]
_cell_length_c [11.4414]
_cell_angle_alpha [91.4828]
_cell_angle_beta [90.0161]
_cell_angle_gamma [90.0215]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li3Mn4O8]
_chemical_formula_sum '[Li12 Mn16 O32]'
_cell_volume [656.5019]
_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 2 0.0151 0.4653 0.6850 1
Li Li1 2 0.2463 0.0667 0.7960 1
Li Li2 2 0.2514 0.3447 0.4593 1
Li Li3 2 0.2557 0.9467 0.1864 1
Li Li4 2 0.2591 0.8723 0.9071 1
Li Li5 2 0.4998 0.5309 0.3180 1
Mn Mn6 2 0.0080 0.1936 0.6278 1
Mn Mn7 2 0.0092 0.3444 0.1588 1
Mn Mn8 2 0.2357 0.1407 0.3350 1
Mn Mn9 2 0.2442 0.3253 0.8757 1
Mn Mn10 2 0.2586 0.6736 0.1358 1
Mn Mn11 2 0.2614 0.8420 0.6572 1
Mn Mn12 2 0.4894 0.8048 0.3775 1
Mn Mn13 2 0.4946 0.6586 0.8388 1
O O14 2 0.0046 0.8055 0.1807 1
O O15 2 0.0109 0.1985 0.4521 1
O O16 2 0.0110 0.4493 0.8606 1
O O17 2 0.0234 0.8857 0.7797 1
O O18 2 0.2408 0.6705 0.3559 1
O O19 2 0.2422 0.6328 0.7253 1
O O20 2 0.2422 0.3032 0.0544 1
O O21 2 0.2437 0.0666 0.6327 1
O O22 2 0.2569 0.9334 0.3593 1
O O23 2 0.2571 0.3667 0.2813 1
O O24 2 0.2574 0.3334 0.6294 1
O O25 2 0.2617 0.6963 0.9499 1
O O26 2 0.4903 0.5392 0.1443 1
O O27 2 0.4930 0.1916 0.8463 1
O O28 2 0.4938 0.1966 0.4404 1
O O29 2 0.4974 0.1328 0.2124 1
] | 0.27 | 0.13 | 0.1343 | 0.1133 |
MP | La4PtO7 | data_[La4Pt1O7]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Pt 2.2800 1.3500 0.8050
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.0481]
_cell_length_b [7.0304]
_cell_length_c [7.2604]
_cell_angle_alpha [83.6376]
_cell_angle_beta [73.8879]
_cell_angle_gamma [73.3661]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [La4PtO7]
_chemical_formula_sum '[La4 Pt1 O7]'
_cell_volume [190.0949]
_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 0.2467 0.3379 0.1609 1
La La1 1 0.4137 0.7822 0.3908 1
La La2 1 0.5874 0.2225 0.6052 1
La La3 1 0.7448 0.6591 0.8422 1
Pt Pt4 1 0.9857 0.9961 0.0015 1
O O5 1 0.0752 0.7063 0.1096 1
O O6 1 0.1999 0.1509 0.4455 1
O O7 1 0.3634 0.5652 0.6947 1
O O8 1 0.4734 0.9738 0.0473 1
O O9 1 0.6257 0.4311 0.3077 1
O O10 1 0.7913 0.8536 0.5600 1
O O11 1 0.8824 0.2847 0.8920 1
] | 0.989 | 0.018 | 0.3129 | 0.0243 |
MP | BaYSi4N7 | data_[Ba2Y2Si8N14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [6.1055]
_cell_length_b [6.1055]
_cell_length_c [9.9443]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [BaYSi4N7]
_chemical_formula_sum '[Ba2 Y2 Si8 N14]'
_cell_volume [321.0271]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.3333 0.6667 0.3629 1
Y Y1 2 0.3333 0.6667 0.7362 1
Si Si2 6 0.1744 0.3488 0.0461 1
Si Si3 2 0.0000 0.0000 0.3148 1
N N4 6 0.0249 0.5125 0.0985 1
N N5 6 0.1526 0.3051 0.8741 1
N N6 2 0.0000 0.0000 0.1237 1
] | 2.732 | 0.0 | 0.5262 | 0.0 |
MP | LiB(S2O7)2 | data_[Li8B8S32O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
B 2.0400 0.8500 0.4100
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [11.1556]
_cell_length_b [11.2017]
_cell_length_c [18.5689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiB(S2O7)2]
_chemical_formula_sum '[Li8 B8 S32 O112]'
_cell_volume [2320.3863]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1063 0.6375 0.4062 1
Li Li1 4 0.1198 0.3446 0.6537 1
B B2 4 0.0942 0.1458 0.3738 1
B B3 4 0.1386 0.8794 0.6257 1
S S4 4 0.0155 0.4279 0.1035 1
S S5 4 0.0866 0.6521 0.6066 1
S S6 4 0.0902 0.5923 0.2129 1
S S7 4 0.0931 0.3265 0.8544 1
S S8 4 0.1589 0.3372 0.4598 1
S S9 4 0.1672 0.0289 0.0643 1
S S10 4 0.1848 0.7698 0.8560 1
S S11 4 0.2214 0.0760 0.6905 1
O O12 4 0.0096 0.8968 0.6085 1
O O13 4 0.0279 0.1581 0.3050 1
O O14 4 0.0481 0.1868 0.8631 1
O O15 4 0.0508 0.0444 0.4170 1
O O16 4 0.0570 0.4559 0.1883 1
O O17 4 0.0673 0.8311 0.3888 1
O O18 4 0.0691 0.8223 0.8619 1
O O19 4 0.0738 0.2547 0.4172 1
O O20 4 0.0851 0.6623 0.5299 1
O O21 4 0.0871 0.1171 0.0930 1
O O22 4 0.0971 0.3499 0.7788 1
O O23 4 0.1024 0.5852 0.2890 1
O O24 4 0.1116 0.5419 0.6416 1
O O25 4 0.1200 0.4171 0.0602 1
O O26 4 0.1274 0.1537 0.6662 1
O O27 4 0.1417 0.9681 0.9989 1
O O28 4 0.1447 0.4557 0.4330 1
O O29 4 0.1517 0.3145 0.5354 1
O O30 4 0.1633 0.7520 0.6414 1
O O31 4 0.1772 0.9233 0.1259 1
O O32 4 0.1790 0.9438 0.6908 1
O O33 4 0.1869 0.6351 0.1688 1
O O34 4 0.1979 0.3356 0.8980 1
O O35 4 0.2020 0.9236 0.5613 1
O O36 4 0.2077 0.7119 0.9377 1
O O37 4 0.2118 0.6805 0.8037 1
O O38 4 0.2151 0.9007 0.2552 1
O O39 4 0.2219 0.1280 0.3570 1
] | 5.578 | 0.0 | 0.7006 | 0.0 |
MP | Cs2KCrCl6 | data_[Cs8K4Cr4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.8380]
_cell_length_b [10.8380]
_cell_length_c [10.8380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KCrCl6]
_chemical_formula_sum '[Cs8 K4 Cr4 Cl24]'
_cell_volume [1273.0614]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Cr Cr2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2193 1
] | 1.553 | 0.0 | 0.4008 | 0.0 |
MP | Y6Al2SiS14 | data_[Y6Al2Si1S14]
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
Si 1.9000 1.1000 0.5400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [9.7116]
_cell_length_b [9.7116]
_cell_length_c [5.9697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Y6Al2SiS14]
_chemical_formula_sum '[Y6 Al2 Si1 S14]'
_cell_volume [487.6046]
_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 3 0.0355 0.5514 0.0283 1
Y Y1 3 0.2989 0.1096 0.5156 1
Al Al2 1 0.3333 0.6667 0.4421 1
Al Al3 1 0.6667 0.3333 0.3393 1
Si Si4 1 0.0000 0.0000 0.9385 1
S S5 3 0.0887 0.8580 0.7940 1
S S6 3 0.1875 0.4237 0.2871 1
S S7 3 0.4314 0.1982 0.1065 1
S S8 3 0.5209 0.4314 0.5715 1
S S9 1 0.0000 0.0000 0.2969 1
S S10 1 0.3333 0.6667 0.8160 1
] | 2.452 | 0.001 | 0.5011 | 0.0024 |
MP | TlIn5Se7 | data_[Tl2In10Se14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.6318]
_cell_length_b [4.1404]
_cell_length_c [18.1762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9842]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlIn5Se7]
_chemical_formula_sum '[Tl2 In10 Se14]'
_cell_volume [711.5772]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 2 0.0227 0.7500 0.7279 1
In In1 2 0.1476 0.2500 0.9534 1
In In2 2 0.1710 0.7500 0.5341 1
In In3 2 0.3209 0.2500 0.1866 1
In In4 2 0.4322 0.7500 0.8775 1
In In5 2 0.4843 0.7500 0.3977 1
Se Se6 2 0.0297 0.2500 0.5909 1
Se Se7 2 0.0567 0.2500 0.0911 1
Se Se8 2 0.2572 0.2500 0.8229 1
Se Se9 2 0.2637 0.7500 0.2723 1
Se Se10 2 0.3306 0.2500 0.4672 1
Se Se11 2 0.3355 0.7500 0.0064 1
Se Se12 2 0.3794 0.7500 0.6564 1
] | 0.341 | 0.02 | 0.1583 | 0.0264 |
MP | SrCaTiMnO6 | data_[Sr2Ca2Ti2Mn2O12]
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
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pma2]
_cell_length_a [5.4699]
_cell_length_b [5.4972]
_cell_length_c [7.6931]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [28]
_chemical_formula_structural [SrCaTiMnO6]
_chemical_formula_sum '[Sr2 Ca2 Ti2 Mn2 O12]'
_cell_volume [231.3245]
_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 2 0.2500 0.7458 0.2514 1
Ca Ca1 2 0.2500 0.7571 0.7438 1
Ti Ti2 2 0.2500 0.2527 0.9922 1
Mn Mn3 2 0.2500 0.2516 0.5017 1
O O4 2 0.0000 0.0000 0.5461 1
O O5 2 0.0000 0.0000 0.9643 1
O O6 2 0.0000 0.5000 0.0256 1
O O7 2 0.0000 0.5000 0.4709 1
O O8 2 0.2500 0.1985 0.2564 1
O O9 2 0.2500 0.3201 0.7469 1
] | 0.712 | 0.039 | 0.257 | 0.0447 |
MP | As8S9 | data_[As24S27]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.6040]
_cell_length_b [9.9071]
_cell_length_c [22.2252]
_cell_angle_alpha [95.2571]
_cell_angle_beta [95.2303]
_cell_angle_gamma [99.7982]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [As8S9]
_chemical_formula_sum '[As24 S27]'
_cell_volume [1847.9745]
_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
[
As As0 1 0.0189 0.3555 0.2591 1
As As1 1 0.0882 0.8691 0.1694 1
As As2 1 0.1019 0.8141 0.6091 1
As As3 1 0.1241 0.3781 0.0378 1
As As4 1 0.1906 0.9233 0.8709 1
As As5 1 0.2322 0.7991 0.7149 1
As As6 1 0.2739 0.2358 0.2524 1
As As7 1 0.3321 0.7273 0.5654 1
As As8 1 0.3542 0.1569 0.0329 1
As As9 1 0.3812 0.4032 0.3785 1
As As10 1 0.3899 0.2057 0.6858 1
As As11 1 0.3945 0.1678 0.3431 1
As As12 1 0.4017 0.6498 0.9881 1
As As13 1 0.4765 0.9778 0.7168 1
As As14 1 0.5519 0.3802 0.0553 1
As As15 1 0.5777 0.0305 0.0053 1
As As16 1 0.5983 0.7496 0.3865 1
As As17 1 0.6396 0.9898 0.6285 1
As As18 1 0.6615 0.5244 0.4192 1
As As19 1 0.6887 0.8395 0.7721 1
As As20 1 0.9136 0.7534 0.2428 1
As As21 1 0.9262 0.2634 0.8478 1
As As22 1 0.9523 0.1265 0.9169 1
As As23 1 0.9886 0.5063 0.3531 1
S S24 1 0.0009 0.5602 0.0123 1
S S25 1 0.0825 0.1000 0.1858 1
S S26 1 0.1029 0.7072 0.8625 1
S S27 1 0.1035 0.5861 0.5754 1
S S28 1 0.1532 0.9755 0.7709 1
S S29 1 0.1554 0.5120 0.9512 1
S S30 1 0.1604 0.1443 0.6194 1
S S31 1 0.1858 0.7978 0.2554 1
S S32 1 0.3039 0.8056 0.4699 1
S S33 1 0.3322 0.3585 0.4768 1
S S34 1 0.3419 0.4975 0.0939 1
S S35 1 0.4413 0.0912 0.1279 1
S S36 1 0.4916 0.9399 0.8838 1
S S37 1 0.4953 0.2532 0.1920 1
S S38 1 0.4999 0.4955 0.5277 1
S S39 1 0.5258 0.7517 0.8482 1
S S40 1 0.5270 0.1760 0.6038 1
S S41 1 0.5404 0.8862 0.4689 1
S S42 1 0.5440 0.4877 0.9660 1
S S43 1 0.6313 0.6920 0.6945 1
S S44 1 0.7326 0.5203 0.3190 1
S S45 1 0.7452 0.2215 0.0071 1
S S46 1 0.8425 0.9330 0.3013 1
S S47 1 0.8453 0.1056 0.7017 1
S S48 1 0.8521 0.8724 0.3878 1
S S49 1 0.9513 0.2688 0.3430 1
S S50 1 0.9880 0.2391 0.6555 1
] | 0.049 | 0.258 | 0.0371 | 0.1876 |
MP | HPbIO | data_[H4Pb4I4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9452]
_cell_length_b [4.2599]
_cell_length_c [10.6427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [HPbIO]
_chemical_formula_sum '[H4 Pb4 I4 O4]'
_cell_volume [360.2084]
_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
[
H H0 4 0.1889 0.7500 0.1094 1
Pb Pb1 4 0.1818 0.2500 0.9191 1
I I2 4 0.0472 0.7500 0.6791 1
O O3 4 0.1168 0.7500 0.0350 1
] | 2.721 | 0.0 | 0.5252 | 0.0 |
MP | K2Be2(SiO3)3 | data_[K8Be8Si12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Be 1.5700 1.0500 0.5900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3149]
_cell_length_b [6.9809]
_cell_length_c [12.2474]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7165]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Be2(SiO3)3]
_chemical_formula_sum '[K8 Be8 Si12 O36]'
_cell_volume [844.6304]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0628 0.1067 0.6477 1
K K1 4 0.4598 0.6263 0.1439 1
Be Be2 4 0.0648 0.0719 0.9425 1
Be Be3 4 0.4289 0.0906 0.0419 1
Si Si4 4 0.2378 0.1149 0.4195 1
Si Si5 4 0.2419 0.5313 0.6815 1
Si Si6 4 0.2576 0.6819 0.3734 1
O O7 4 0.1011 0.5188 0.5781 1
O O8 4 0.1011 0.2026 0.4396 1
O O9 4 0.1273 0.5491 0.3600 1
O O10 4 0.2354 0.1265 0.2821 1
O O11 4 0.2405 0.6211 0.9449 1
O O12 4 0.2580 0.7460 0.7436 1
O O13 4 0.3765 0.0068 0.1436 1
O O14 4 0.3780 0.1996 0.5000 1
O O15 4 0.4013 0.5744 0.4336 1
] | 5.035 | 0.0 | 0.6749 | 0.0 |
MP | CsVCoF6 | data_[Cs4V4Co4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.4758]
_cell_length_b [7.5012]
_cell_length_c [10.7519]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CsVCoF6]
_chemical_formula_sum '[Cs4 V4 Co4 F24]'
_cell_volume [602.9427]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2500 0.8794 1
V V1 4 0.0000 0.0000 0.5000 1
Co Co2 4 0.2500 0.2500 0.2500 1
F F3 16 0.1900 0.5511 0.6220 1
F F4 4 0.0000 0.2500 0.1784 1
F F5 4 0.0000 0.2500 0.5641 1
] | 2.216 | 0.083 | 0.478 | 0.0805 |
MP | Cs5Th(PS4)3 | data_[Cs20Th4P12S48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Th 1.3000 1.8000 1.0800
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.8984]
_cell_length_b [10.4992]
_cell_length_c [19.0694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.7450]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs5Th(PS4)3]
_chemical_formula_sum '[Cs20 Th4 P12 S48]'
_cell_volume [2733.8660]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.1350 0.1337 0.5552 1
Cs Cs1 4 0.1508 0.1052 0.3107 1
Cs Cs2 4 0.2069 0.6560 0.2782 1
Cs Cs3 4 0.4636 0.1713 0.8817 1
Cs Cs4 4 0.4859 0.1059 0.6295 1
Th Th5 4 0.1864 0.5948 0.5396 1
P P6 4 0.0292 0.0895 0.8718 1
P P7 4 0.2825 0.6465 0.9844 1
P P8 4 0.3525 0.1041 0.1754 1
S S9 4 0.0273 0.0969 0.7666 1
S S10 4 0.0343 0.0659 0.0880 1
S S11 4 0.0478 0.7436 0.5992 1
S S12 4 0.1378 0.6798 0.9395 1
S S13 4 0.1730 0.0927 0.9254 1
S S14 4 0.2769 0.5626 0.6896 1
S S15 4 0.2892 0.6653 0.0931 1
S S16 4 0.2930 0.2376 0.7110 1
S S17 4 0.3321 0.1066 0.0643 1
S S18 4 0.3343 0.0228 0.4588 1
S S19 4 0.3513 0.6914 0.4585 1
S S20 4 0.4958 0.0947 0.2214 1
] | 2.022 | 0.0 | 0.4576 | 0.0 |
MP | Mg2BiN3 | data_[Mg8Bi4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Bi 2.0200 1.6000 1.0350
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.5675]
_cell_length_b [6.0561]
_cell_length_c [5.5999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Mg2BiN3]
_chemical_formula_sum '[Mg8 Bi4 N12]'
_cell_volume [358.3782]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 8 0.1718 0.1633 0.9925 1
Bi Bi1 4 0.0000 0.3178 0.4844 1
N N2 8 0.1690 0.1645 0.3693 1
N N3 4 0.0000 0.3303 0.8801 1
] | 0.484 | 0.246 | 0.2007 | 0.1813 |
MP | LiAlSiH2O5 | data_[Li4Al4Si4H8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [10.1131]
_cell_length_b [8.1826]
_cell_length_c [5.0705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiAlSiH2O5]
_chemical_formula_sum '[Li4 Al4 Si4 H8 O20]'
_cell_volume [419.5910]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1502 0.6335 0.2539 1
Al Al1 4 0.1745 0.0489 0.2509 1
Si Si2 4 0.1333 0.8468 0.7522 1
H H3 4 0.0553 0.3026 0.5548 1
H H4 4 0.1022 0.3338 0.8450 1
O O5 4 0.0269 0.1603 0.2973 1
O O6 4 0.0438 0.3774 0.7086 1
O O7 4 0.1727 0.8639 0.4377 1
O O8 4 0.1959 0.0047 0.9113 1
O O9 4 0.1985 0.6780 0.8691 1
] | 4.885 | 0.029 | 0.6673 | 0.0354 |
MP | Li2Co3SnO8 | data_[Li16Co24Sn8O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.0225]
_cell_length_b [12.0293]
_cell_length_c [8.4929]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li2Co3SnO8]
_chemical_formula_sum '[Li16 Co24 Sn8 O64]'
_cell_volume [1228.2628]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1222 0.1253 0.8766 1
Li Li1 4 0.1233 0.8745 0.6243 1
Li Li2 4 0.1235 0.6243 0.8732 1
Li Li3 4 0.1255 0.3765 0.6267 1
Co Co4 4 0.1282 0.7452 0.2400 1
Co Co5 4 0.1299 0.2542 0.2585 1
Co Co6 4 0.1346 0.5001 0.2492 1
Co Co7 4 0.2440 0.8699 0.9889 1
Co Co8 4 0.2450 0.1303 0.5110 1
Co Co9 2 0.0000 0.1335 0.5000 1
Co Co10 2 0.0000 0.8688 0.0000 1
Sn Sn11 4 0.1244 0.9997 0.2501 1
Sn Sn12 2 0.0000 0.3750 0.0000 1
Sn Sn13 2 0.0000 0.6254 0.5000 1
O O14 4 0.0101 0.8678 0.2270 1
O O15 4 0.0128 0.1342 0.2637 1
O O16 4 0.0176 0.6207 0.2531 1
O O17 4 0.0182 0.3803 0.2461 1
O O18 4 0.1126 0.9798 0.0027 1
O O19 4 0.1159 0.7639 0.0068 1
O O20 4 0.1183 0.0161 0.4950 1
O O21 4 0.1250 0.2401 0.4905 1
O O22 4 0.1273 0.7434 0.4762 1
O O23 4 0.1289 0.2574 0.0220 1
O O24 4 0.1341 0.4874 0.0121 1
O O25 4 0.1344 0.5136 0.4872 1
O O26 4 0.2405 0.6240 0.2572 1
O O27 4 0.2406 0.8702 0.2252 1
O O28 4 0.2410 0.1292 0.2706 1
O O29 4 0.2412 0.3745 0.2398 1
] | 0.227 | 0.061 | 0.1186 | 0.0635 |
MP | SrPH3O4 | data_[Sr4P4H12O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6884]
_cell_length_b [7.1579]
_cell_length_c [8.2404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4747]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrPH3O4]
_chemical_formula_sum '[Sr4 P4 H12 O16]'
_cell_volume [430.1191]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.3735 0.6403 0.6540 1
P P1 4 0.2721 0.1512 0.4950 1
H H2 4 0.0042 0.6060 0.2984 1
H H3 4 0.1112 0.2391 0.5043 1
H H4 4 0.1919 0.5470 0.2723 1
O O5 4 0.1400 0.6163 0.3509 1
O O6 4 0.2277 0.0778 0.3117 1
O O7 4 0.3206 0.5034 0.1338 1
O O8 4 0.4274 0.2004 0.0423 1
] | 5.767 | 0.013 | 0.7091 | 0.0188 |
MP | ZnCN2 | data_[Zn8C8N16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.9996]
_cell_length_b [8.9996]
_cell_length_c [5.4181]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [ZnCN2]
_chemical_formula_sum '[Zn8 C8 N16]'
_cell_volume [438.8264]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 8 0.0467 0.2500 0.1250 1
C C1 8 0.0711 0.7500 0.6250 1
N N2 16 0.0748 0.6909 0.4197 1
] | 3.451 | 0.0 | 0.5818 | 0.0 |
MP | Mg149Pb | data_[Mg149Pb1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Pb 2.3300 1.8000 1.1225
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [15.9403]
_cell_length_b [15.9403]
_cell_length_c [15.5569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg149Pb]
_chemical_formula_sum '[Mg149 Pb1]'
_cell_volume [3423.3064]
_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 12 0.0665 0.3334 0.1666 1
Mg Mg1 12 0.2002 0.0002 0.3341 1
Mg Mg2 12 0.4000 0.0001 0.3333 1
Mg Mg3 12 0.4668 0.1333 0.1665 1
Mg Mg4 6 0.0001 0.4008 0.0000 1
Mg Mg5 6 0.0666 0.3334 0.5000 1
Mg Mg6 6 0.0668 0.5334 0.1666 1
Mg Mg7 6 0.0675 0.1349 0.1693 1
Mg Mg8 6 0.2000 0.3999 0.3331 1
Mg Mg9 6 0.2001 0.6000 0.3333 1
Mg Mg10 6 0.2032 0.0007 0.0000 1
Mg Mg11 6 0.2667 0.5333 0.1668 1
Mg Mg12 6 0.2672 0.1336 0.1672 1
Mg Mg13 6 0.4002 0.2001 0.3332 1
Mg Mg14 6 0.4668 0.1333 0.5000 1
Mg Mg15 6 0.6001 0.3999 0.3332 1
Mg Mg16 3 0.0666 0.1333 0.5000 1
Mg Mg17 3 0.0666 0.5333 0.5000 1
Mg Mg18 3 0.1999 0.3998 0.0000 1
Mg Mg19 3 0.2000 0.6000 0.0000 1
Mg Mg20 3 0.2666 0.5332 0.5000 1
Mg Mg21 3 0.2667 0.1333 0.5000 1
Mg Mg22 3 0.4004 0.2002 0.0000 1
Mg Mg23 3 0.6001 0.2001 0.0000 1
Mg Mg24 2 0.0000 0.0000 0.3339 1
Mg Mg25 2 0.6667 0.3333 0.1667 1
Mg Mg26 1 0.6667 0.3333 0.5000 1
Pb Pb27 1 0.0000 0.0000 0.0000 1
] | 0.383 | 0.002 | 0.1715 | 0.0042 |
MP | PRuS | data_[P4Ru4S4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
Ru 2.2000 1.3000 0.6610
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.7725]
_cell_length_b [5.7976]
_cell_length_c [5.8409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6569]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PRuS]
_chemical_formula_sum '[P4 Ru4 S4]'
_cell_volume [182.9098]
_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
[
P P0 4 0.1505 0.1221 0.8728 1
Ru Ru1 4 0.2739 0.0026 0.2928 1
S S2 4 0.3353 0.6222 0.1909 1
] | 0.57 | 0.012 | 0.2233 | 0.0176 |
MP | Cr(Bi7O12)2 | data_[Cr2Bi28O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.3392]
_cell_length_b [17.2593]
_cell_length_c [8.7550]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6244]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Cr(Bi7O12)2]
_chemical_formula_sum '[Cr2 Bi28 O48]'
_cell_volume [1327.0343]
_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 2 0.0000 0.9942 0.0000 1
Bi Bi1 4 0.0628 0.4982 0.3566 1
Bi Bi2 4 0.1085 0.1690 0.4024 1
Bi Bi3 4 0.1098 0.8311 0.4031 1
Bi Bi4 4 0.2042 0.6684 0.8131 1
Bi Bi5 4 0.2069 0.3319 0.8139 1
Bi Bi6 4 0.2160 0.0003 0.7731 1
Bi Bi7 2 0.0000 0.3400 0.0000 1
Bi Bi8 2 0.0000 0.6588 0.0000 1
O O9 4 0.0797 0.2532 0.8326 1
O O10 4 0.0798 0.7470 0.8331 1
O O11 4 0.1255 0.5798 0.9426 1
O O12 4 0.1259 0.4201 0.9412 1
O O13 4 0.1821 0.4210 0.3045 1
O O14 4 0.1833 0.9788 0.2579 1
O O15 4 0.1842 0.5781 0.3091 1
O O16 4 0.2454 0.2533 0.3263 1
O O17 4 0.2466 0.7461 0.3284 1
O O18 2 0.0000 0.0950 0.0000 1
O O19 2 0.0000 0.1179 0.5000 1
O O20 2 0.0000 0.3815 0.5000 1
O O21 2 0.0000 0.6186 0.5000 1
O O22 2 0.0000 0.8824 0.5000 1
O O23 2 0.0000 0.8831 0.0000 1
] | 0.195 | 0.09 | 0.1062 | 0.0857 |
MP | Pd(AuF4)2 | data_[Pd2Au4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pd 2.2000 1.4000 0.8462
Au 2.5400 1.3500 1.0700
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5102]
_cell_length_b [11.1519]
_cell_length_c [7.7486]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.9838]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pd(AuF4)2]
_chemical_formula_sum '[Pd2 Au4 F16]'
_cell_volume [348.3214]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pd Pd0 2 0.5000 0.0000 0.0000 1
Au Au1 4 0.2295 0.1862 0.4700 1
F F2 4 0.0270 0.0303 0.3045 1
F F3 4 0.0548 0.7280 0.8297 1
F F4 4 0.4285 0.1562 0.1326 1
F F5 4 0.4616 0.5997 0.7206 1
] | 0.702 | 0.0 | 0.2547 | 0.0 |
MP | ErBiO3 | data_[Er6Bi6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [5.9985]
_cell_length_b [5.9985]
_cell_length_c [15.1966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [ErBiO3]
_chemical_formula_sum '[Er6 Bi6 O18]'
_cell_volume [473.5506]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Er Er0 6 0.0000 0.0000 0.2227 1
Bi Bi1 6 0.0000 0.0000 0.0090 1
O O2 18 0.0761 0.3696 0.7822 1
] | 3.114 | 0.031 | 0.5571 | 0.0374 |
MP | AlFeO3 | data_[Al8Fe8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [5.0441]
_cell_length_b [8.6692]
_cell_length_c [9.3770]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [AlFeO3]
_chemical_formula_sum '[Al8 Fe8 O24]'
_cell_volume [410.0410]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.1688 0.8454 0.0020 1
Al Al1 4 0.1818 0.1632 0.8033 1
Fe Fe2 4 0.1678 0.5291 0.8013 1
Fe Fe3 4 0.1843 0.8507 0.5810 1
O O4 4 0.0004 0.6745 0.9435 1
O O5 4 0.0031 0.0102 0.9292 1
O O6 4 0.0194 0.3204 0.9159 1
O O7 4 0.1462 0.8340 0.1946 1
O O8 4 0.1638 0.1690 0.1719 1
O O9 4 0.1656 0.5076 0.2016 1
] | 1.996 | 0.044 | 0.4547 | 0.0492 |
MP | K5Tl3O | data_[K40Tl24O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [8.4848]
_cell_length_b [33.5913]
_cell_length_c [8.9719]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [K5Tl3O]
_chemical_formula_sum '[K40 Tl24 O8]'
_cell_volume [2557.1262]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.3198 0.0326 1
K K1 8 0.0000 0.4499 0.0324 1
K K2 8 0.2032 0.9932 0.7500 1
K K3 8 0.2231 0.2677 0.7500 1
K K4 8 0.2483 0.6270 0.2500 1
Tl Tl5 8 0.0000 0.0760 0.5371 1
Tl Tl6 8 0.0000 0.1847 0.5550 1
Tl Tl7 8 0.2123 0.1259 0.7500 1
O O8 4 0.0000 0.3246 0.7500 1
O O9 4 0.0000 0.4878 0.7500 1
] | 0.135 | 0.0 | 0.0808 | 0.0 |
MP | Li13Co15O28 | data_[Li13Co15O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.7302]
_cell_length_b [8.3340]
_cell_length_c [8.7710]
_cell_angle_alpha [103.2917]
_cell_angle_beta [103.7777]
_cell_angle_gamma [105.8348]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li13Co15O28]
_chemical_formula_sum '[Li13 Co15 O28]'
_cell_volume [500.9937]
_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 2 0.0707 0.2149 0.2850 1
Li Li1 2 0.1407 0.4277 0.0713 1
Li Li2 2 0.2123 0.6438 0.8554 1
Li Li3 2 0.2847 0.8554 0.6445 1
Li Li4 2 0.3567 0.0725 0.4292 1
Li Li5 2 0.4269 0.2838 0.2140 1
Li Li6 1 0.0000 0.0000 0.5000 1
Co Co7 2 0.0840 0.7152 0.2840 1
Co Co8 2 0.1406 0.9290 0.0715 1
Co Co9 2 0.2146 0.1414 0.8527 1
Co Co10 2 0.2788 0.3561 0.6398 1
Co Co11 2 0.3532 0.5690 0.4300 1
Co Co12 2 0.4255 0.7874 0.2161 1
Co Co13 1 0.0000 0.5000 0.5000 1
Co Co14 1 0.5000 0.0000 0.0000 1
Co Co15 1 0.5000 0.5000 0.0000 1
O O16 2 0.0105 0.2718 0.5135 1
O O17 2 0.0745 0.9570 0.2783 1
O O18 2 0.0754 0.4742 0.3020 1
O O19 2 0.1353 0.1703 0.0585 1
O O20 2 0.1419 0.6836 0.0786 1
O O21 2 0.2192 0.9015 0.8671 1
O O22 2 0.2300 0.3931 0.8622 1
O O23 2 0.2674 0.5943 0.6283 1
O O24 2 0.2810 0.1132 0.6514 1
O O25 2 0.3553 0.8084 0.4294 1
O O26 2 0.3630 0.3357 0.4344 1
O O27 2 0.4258 0.0307 0.1989 1
O O28 2 0.4456 0.5413 0.2121 1
O O29 2 0.4921 0.2582 0.9963 1
] | 0.347 | 0.144 | 0.1602 | 0.1224 |
MP | Al9Cr(BO9)2 | data_[Al9Cr1B2O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cr 1.6600 1.4000 0.9400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7799]
_cell_length_b [7.7766]
_cell_length_c [8.1606]
_cell_angle_alpha [90.0988]
_cell_angle_beta [110.6220]
_cell_angle_gamma [90.1787]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Al9Cr(BO9)2]
_chemical_formula_sum '[Al9 Cr1 B2 O18]'
_cell_volume [343.2964]
_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
[
Al Al0 1 0.1362 0.9976 0.7670 1
Al Al1 1 0.2590 0.3117 0.5112 1
Al Al2 1 0.2984 0.6644 0.5947 1
Al Al3 1 0.3680 0.4971 0.2322 1
Al Al4 1 0.4403 0.3141 0.8830 1
Al Al5 1 0.5532 0.8190 0.1137 1
Al Al6 1 0.6322 0.9980 0.7688 1
Al Al7 1 0.7038 0.1625 0.4103 1
Al Al8 1 0.7445 0.8141 0.4918 1
Cr Cr9 1 0.8644 0.4996 0.2309 1
B B10 1 0.0172 0.7827 0.0334 1
B B11 1 0.9843 0.2776 0.9632 1
O O12 1 0.0551 0.4023 0.0893 1
O O13 1 0.0670 0.7965 0.6181 1
O O14 1 0.1563 0.2133 0.8953 1
O O15 1 0.2051 0.5602 0.3867 1
O O16 1 0.2562 0.7188 0.0998 1
O O17 1 0.3338 0.1288 0.6621 1
O O18 1 0.3511 0.4604 0.7024 1
O O19 1 0.4499 0.2953 0.3814 1
O O20 1 0.4536 0.9277 0.9095 1
O O21 1 0.5287 0.4264 0.0845 1
O O22 1 0.5527 0.7981 0.6217 1
O O23 1 0.6486 0.9606 0.2989 1
O O24 1 0.6598 0.6315 0.3410 1
O O25 1 0.7412 0.2174 0.9000 1
O O26 1 0.8087 0.0584 0.6184 1
O O27 1 0.8374 0.7240 0.0976 1
O O28 1 0.9387 0.2899 0.3868 1
O O29 1 0.9545 0.9068 0.9062 1
] | 3.947 | 0.003 | 0.6145 | 0.0058 |
MP | Li2MnF4 | data_[Li8Mn4F16]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.8100]
_cell_length_b [10.4904]
_cell_length_c [5.0712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Li2MnF4]
_chemical_formula_sum '[Li8 Mn4 F16]'
_cell_volume [309.0862]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2732 0.5131 1
Li Li1 4 0.2500 0.2500 0.0000 1
Mn Mn2 2 0.0000 0.0000 0.4675 1
Mn Mn3 2 0.0000 0.5000 0.1391 1
F F4 8 0.2491 0.3715 0.3334 1
F F5 4 0.0000 0.1506 0.2002 1
F F6 4 0.0000 0.3561 0.8538 1
] | 4.276 | 0.046 | 0.6342 | 0.0509 |
MP | Ca4Mn3SbO12 | data_[Ca4Mn3Sb1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
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 [5.4103]
_cell_length_b [5.5034]
_cell_length_c [7.7137]
_cell_angle_alpha [90.1342]
_cell_angle_beta [90.0620]
_cell_angle_gamma [90.0143]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca4Mn3SbO12]
_chemical_formula_sum '[Ca4 Mn3 Sb1 O12]'
_cell_volume [229.6743]
_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 2 0.0071 0.9585 0.7331 1
Ca Ca1 2 0.4886 0.4493 0.7339 1
Mn Mn2 1 0.0000 0.5000 0.5000 1
Mn Mn3 1 0.5000 0.0000 0.0000 1
Mn Mn4 1 0.5000 0.0000 0.5000 1
Sb Sb5 1 0.0000 0.5000 0.0000 1
O O6 2 0.0849 0.4767 0.2515 1
O O7 2 0.2022 0.2009 0.9527 1
O O8 2 0.2092 0.2121 0.5384 1
O O9 2 0.2886 0.7102 0.5385 1
O O10 2 0.3016 0.7032 0.9530 1
O O11 2 0.4205 0.9769 0.2480 1
] | 0.241 | 0.028 | 0.1239 | 0.0345 |
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