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 | Ba2YCr3O7 | data_[Ba16Y8Cr24O56]
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
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [7.8433]
_cell_length_b [8.0577]
_cell_length_c [23.6291]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ba2YCr3O7]
_chemical_formula_sum '[Ba16 Y8 Cr24 O56]'
_cell_volume [1493.3248]
_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
[
Ba Ba0 16 0.2500 0.2500 0.0902 1
Y Y1 8 0.2500 0.2500 0.2500 1
Cr Cr2 16 0.0000 0.0000 0.1722 1
Cr Cr3 8 0.0000 0.0000 0.0000 1
O O4 16 0.0000 0.0000 0.0886 1
O O5 16 0.0000 0.2456 0.1890 1
O O6 16 0.2456 0.0000 0.8100 1
O O7 8 0.0000 0.2479 0.0000 1
] | 0.713 | 0.069 | 0.2572 | 0.0698 |
MP | Mo2H2O7 | data_[Mo4H4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.4025]
_cell_length_b [3.8080]
_cell_length_c [9.4678]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3929]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Mo2H2O7]
_chemical_formula_sum '[Mo4 H4 O14]'
_cell_volume [258.5081]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mo Mo0 2 0.1675 0.2168 0.4405 1
Mo Mo1 2 0.1840 0.7509 0.9750 1
H H2 2 0.3115 0.4496 0.7184 1
H H3 2 0.4012 0.3578 0.2961 1
O O4 2 0.0239 0.2681 0.2606 1
O O5 2 0.1003 0.2511 0.9666 1
O O6 2 0.1101 0.7469 0.4696 1
O O7 2 0.2858 0.2637 0.6436 1
O O8 2 0.3132 0.7421 0.1544 1
O O9 2 0.3554 0.7252 0.8797 1
O O10 2 0.3948 0.2545 0.3907 1
] | 2.261 | 0.13 | 0.4826 | 0.1133 |
MP | H11S2N3O7 | data_[H44S8N12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [Pna2_1]
_cell_length_a [9.9535]
_cell_length_b [13.2428]
_cell_length_c [6.1547]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [H11S2N3O7]
_chemical_formula_sum '[H44 S8 N12 O28]'
_cell_volume [811.2750]
_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 0.0177 0.9776 0.6813 1
H H1 4 0.0518 0.3545 0.7170 1
H H2 4 0.0626 0.3222 0.1789 1
H H3 4 0.0711 0.6177 0.0338 1
H H4 4 0.0805 0.0943 0.7035 1
H H5 4 0.0887 0.5886 0.3078 1
H H6 4 0.1343 0.2066 0.2315 1
H H7 4 0.1595 0.9999 0.8344 1
H H8 4 0.1688 0.0060 0.5632 1
H H9 4 0.1860 0.3124 0.3633 1
H H10 4 0.2229 0.2956 0.1011 1
S S11 4 0.1288 0.7644 0.2203 1
S S12 4 0.2023 0.5352 0.7028 1
N N13 4 0.0510 0.6410 0.1946 1
N N14 4 0.1060 0.0191 0.6957 1
N N15 4 0.1506 0.2846 0.2184 1
O O16 4 0.0761 0.8161 0.0303 1
O O17 4 0.0799 0.8014 0.4283 1
O O18 4 0.1107 0.6216 0.7507 1
O O19 4 0.1551 0.0726 0.1960 1
O O20 4 0.1672 0.4910 0.4853 1
O O21 4 0.1893 0.4580 0.8774 1
O O22 4 0.2296 0.2375 0.7118 1
] | 4.922 | 0.022 | 0.6692 | 0.0285 |
MP | KNd(ClO)4 | data_[K2Nd2Cl8O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nd 1.1400 1.8500 1.2765
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.2717]
_cell_length_b [8.4693]
_cell_length_c [8.2199]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [KNd(ClO)4]
_chemical_formula_sum '[K2 Nd2 Cl8 O8]'
_cell_volume [506.2272]
_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 0.9240 1
Nd Nd1 2 0.0000 0.5000 0.5812 1
Cl Cl2 4 0.1381 0.3265 0.8295 1
Cl Cl3 4 0.1660 0.1963 0.3926 1
O O4 4 0.0632 0.5490 0.1740 1
O O5 4 0.2371 0.3819 0.4248 1
] | 1.418 | 0.605 | 0.3821 | 0.3346 |
MP | LiGd(PO3)4 | data_[Li4Gd4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Gd 1.2000 1.8000 1.0750
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [16.5538]
_cell_length_b [7.1557]
_cell_length_c [9.7926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.2117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [LiGd(PO3)4]
_chemical_formula_sum '[Li4 Gd4 P16 O48]'
_cell_volume [935.9055]
_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 0.2050 0.2500 1
Gd Gd1 4 0.0000 0.2974 0.7500 1
P P2 8 0.1376 0.0530 0.6155 1
P P3 8 0.1463 0.3470 0.1954 1
O O4 8 0.0670 0.0057 0.4296 1
O O5 8 0.0731 0.4120 0.2288 1
O O6 8 0.1123 0.2131 0.6829 1
O O7 8 0.1260 0.3840 0.0271 1
O O8 8 0.1569 0.1244 0.2317 1
O O9 8 0.2450 0.0821 0.6508 1
] | 3.475 | 0.0 | 0.5835 | 0.0 |
MP | LiP3W2O13 | data_[Li4P12W8O52]
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.4890]
_cell_length_b [19.0437]
_cell_length_c [9.8219]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1243]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [LiP3W2O13]
_chemical_formula_sum '[Li4 P12 W8 O52]'
_cell_volume [1159.9305]
_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 0.1848 0.5749 0.6199 1
Li Li1 2 0.2344 0.3453 0.0300 1
P P2 2 0.0201 0.4329 0.2930 1
P P3 2 0.0917 0.1682 0.9646 1
P P4 2 0.2443 0.8074 0.7027 1
P P5 2 0.2570 0.8727 0.3087 1
P P6 2 0.4090 0.5121 0.0274 1
P P7 2 0.4793 0.2475 0.6968 1
W W8 2 0.0668 0.7132 0.3930 1
W W9 2 0.1321 0.0028 0.0736 1
W W10 2 0.3704 0.6801 0.9438 1
W W11 2 0.4377 0.9677 0.6203 1
O O12 2 0.0222 0.9480 0.8654 1
O O13 2 0.0261 0.8493 0.6988 1
O O14 2 0.0400 0.2062 0.8207 1
O O15 2 0.0643 0.6941 0.9543 1
O O16 2 0.0753 0.6247 0.4484 1
O O17 2 0.0827 0.0886 0.9392 1
O O18 2 0.1031 0.8218 0.3490 1
O O19 2 0.1212 0.9711 0.6307 1
O O20 2 0.1535 0.9001 0.1557 1
O O21 2 0.1694 0.7465 0.6014 1
O O22 2 0.1844 0.4888 0.9315 1
O O23 2 0.1966 0.0527 0.2292 1
O O24 2 0.2424 0.2394 0.6123 1
O O25 2 0.2556 0.4406 0.3824 1
O O26 2 0.2982 0.6278 0.7880 1
O O27 2 0.3156 0.1955 0.0548 1
O O28 2 0.3299 0.9337 0.4109 1
O O29 2 0.3427 0.7805 0.8565 1
O O30 2 0.3790 0.7104 0.3797 1
O O31 2 0.4031 0.8566 0.6643 1
O O32 2 0.4210 0.5902 0.0699 1
O O33 2 0.4363 0.9919 0.0586 1
O O34 2 0.4501 0.0570 0.5878 1
O O35 2 0.4563 0.4651 0.1613 1
O O36 2 0.4713 0.7299 0.1450 1
O O37 2 0.4746 0.8312 0.3084 1
] | 3.276 | 0.075 | 0.5692 | 0.0745 |
MP | LiCo(PO3)3 | data_[Li2Co2P6O18]
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
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 [6.5412]
_cell_length_b [6.8757]
_cell_length_c [7.3437]
_cell_angle_alpha [102.1489]
_cell_angle_beta [92.6505]
_cell_angle_gamma [90.5870]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiCo(PO3)3]
_chemical_formula_sum '[Li2 Co2 P6 O18]'
_cell_volume [322.4767]
_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 0.1441 0.5779 0.8306 1
Co Co1 2 0.1506 0.0885 0.8581 1
P P2 2 0.1399 0.2209 0.4478 1
P P3 2 0.3392 0.8873 0.2151 1
P P4 2 0.3483 0.4448 0.2017 1
O O5 2 0.0506 0.8094 0.6808 1
O O6 2 0.1169 0.2768 0.6557 1
O O7 2 0.1673 0.8978 0.0695 1
O O8 2 0.1737 0.3748 0.0554 1
O O9 2 0.2756 0.0243 0.4101 1
O O10 2 0.2881 0.3866 0.3965 1
O O11 2 0.3265 0.6805 0.2762 1
O O12 2 0.4379 0.6083 0.8392 1
O O13 2 0.4495 0.0561 0.8219 1
] | 3.054 | 0.025 | 0.5525 | 0.0315 |
MP | BaCa2(PN2)6 | data_[Ba4Ca8P24N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ca 1.0000 1.8000 1.1400
P 2.1900 1.0000 0.5500
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [10.0165]
_cell_length_b [10.0165]
_cell_length_c [10.0165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [BaCa2(PN2)6]
_chemical_formula_sum '[Ba4 Ca8 P24 N48]'
_cell_volume [1004.9540]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.0000 0.0000 0.0000 1
Ca Ca1 8 0.1249 0.6249 0.8751 1
P P2 24 0.1195 0.1899 0.3467 1
N N3 24 0.0070 0.0885 0.2849 1
N N4 24 0.1211 0.1655 0.7689 1
] | 4.172 | 0.0 | 0.6281 | 0.0 |
MP | SrFe3P3O13 | data_[Sr2Fe6P6O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.7025]
_cell_length_b [6.4341]
_cell_length_c [10.4758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.5571]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SrFe3P3O13]
_chemical_formula_sum '[Sr2 Fe6 P6 O26]'
_cell_volume [511.9626]
_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 0.3363 0.2500 0.2988 1
Fe Fe1 2 0.0000 0.0000 0.5000 1
Fe Fe2 2 0.2106 0.7500 0.0582 1
Fe Fe3 2 0.3505 0.2500 0.6981 1
P P4 2 0.2163 0.2500 0.9809 1
P P5 2 0.2532 0.7500 0.7370 1
P P6 2 0.3124 0.7500 0.3835 1
O O7 4 0.2091 0.5522 0.4080 1
O O8 4 0.2496 0.0593 0.0741 1
O O9 4 0.3674 0.5616 0.7123 1
O O10 2 0.0242 0.2500 0.9076 1
O O11 2 0.0793 0.7500 0.6328 1
O O12 2 0.1224 0.2500 0.5896 1
O O13 2 0.1996 0.7500 0.8714 1
O O14 2 0.3450 0.2500 0.8850 1
O O15 2 0.3488 0.7500 0.2404 1
O O16 2 0.4964 0.2500 0.5420 1
] | 0.52 | 0.0 | 0.2104 | 0.0 |
MP | Li10FeCo9O20 | data_[Li10Fe1Co9O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0064]
_cell_length_b [7.6116]
_cell_length_c [9.8113]
_cell_angle_alpha [80.2138]
_cell_angle_beta [84.8814]
_cell_angle_gamma [71.2966]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li10FeCo9O20]
_chemical_formula_sum '[Li10 Fe1 Co9 O20]'
_cell_volume [348.7345]
_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 0.0032 0.0029 0.9979 1
Li Li1 1 0.0965 0.2981 0.5011 1
Li Li2 1 0.1996 0.5999 0.9988 1
Li Li3 1 0.3024 0.9008 0.5044 1
Li Li4 1 0.4045 0.1969 0.9955 1
Li Li5 1 0.5069 0.5013 0.5035 1
Li Li6 1 0.6001 0.7980 0.9973 1
Li Li7 1 0.6908 0.1000 0.5034 1
Li Li8 1 0.7985 0.4039 0.9977 1
Li Li9 1 0.8966 0.6982 0.5005 1
Fe Fe10 1 0.9488 0.8515 0.7499 1
Co Co11 1 0.0481 0.1541 0.2523 1
Co Co12 1 0.1505 0.4496 0.7496 1
Co Co13 1 0.2517 0.7484 0.2483 1
Co Co14 1 0.3511 0.0487 0.7503 1
Co Co15 1 0.4538 0.3470 0.2506 1
Co Co16 1 0.5484 0.6503 0.7499 1
Co Co17 1 0.6506 0.9479 0.2503 1
Co Co18 1 0.7512 0.2503 0.7502 1
Co Co19 1 0.8538 0.5494 0.2490 1
O O20 1 0.0251 0.0750 0.6439 1
O O21 1 0.0774 0.2216 0.8598 1
O O22 1 0.1131 0.3739 0.1354 1
O O23 1 0.1718 0.5274 0.3625 1
O O24 1 0.2256 0.6772 0.6380 1
O O25 1 0.2789 0.8265 0.8576 1
O O26 1 0.3238 0.9717 0.1334 1
O O27 1 0.3729 0.1241 0.3711 1
O O28 1 0.4351 0.2646 0.6410 1
O O29 1 0.4844 0.4266 0.8607 1
O O30 1 0.5430 0.5719 0.1375 1
O O31 1 0.5920 0.7182 0.3618 1
O O32 1 0.6198 0.8722 0.6426 1
O O33 1 0.6729 0.0303 0.8571 1
O O34 1 0.7102 0.1772 0.1318 1
O O35 1 0.7721 0.3380 0.3658 1
O O36 1 0.8148 0.4744 0.6394 1
O O37 1 0.8651 0.6330 0.8599 1
O O38 1 0.9255 0.7666 0.1333 1
O O39 1 0.9696 0.9322 0.3668 1
] | 0.153 | 0.044 | 0.0888 | 0.0492 |
MP | K3YCl6 | data_[K12Y4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.2354]
_cell_length_b [7.8187]
_cell_length_c [12.6816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K3YCl6]
_chemical_formula_sum '[K12 Y4 Cl24]'
_cell_volume [1244.0089]
_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 0.0987 0.5322 0.8595 1
K K1 4 0.3148 0.0648 0.7656 1
K K2 4 0.3202 0.5652 0.6127 1
Y Y3 2 0.0000 0.0000 0.0000 1
Y Y4 2 0.5000 0.0000 0.5000 1
Cl Cl5 4 0.1020 0.7162 0.0967 1
Cl Cl6 4 0.1193 0.0016 0.8708 1
Cl Cl7 4 0.1386 0.1816 0.1546 1
Cl Cl8 4 0.3449 0.2089 0.5049 1
Cl Cl9 4 0.3469 0.7155 0.8921 1
Cl Cl10 4 0.4999 0.6426 0.1915 1
] | 5.048 | 0.004 | 0.6755 | 0.0073 |
MP | UP3O11 | data_[U8P24O88]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1815]
_cell_length_b [8.7685]
_cell_length_c [21.0784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7647]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UP3O11]
_chemical_formula_sum '[U8 P24 O88]'
_cell_volume [1877.7361]
_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
[
U U0 4 0.2004 0.1212 0.5974 1
U U1 4 0.2881 0.6191 0.3562 1
P P2 4 0.1218 0.7204 0.1909 1
P P3 4 0.1468 0.2117 0.7671 1
P P4 4 0.1991 0.5539 0.5971 1
P P5 4 0.3003 0.0493 0.3336 1
P P6 4 0.3507 0.7243 0.0222 1
P P7 4 0.3621 0.2489 0.9474 1
O O8 4 0.0142 0.1886 0.8031 1
O O9 4 0.0469 0.1532 0.5532 1
O O10 4 0.0685 0.5781 0.5607 1
O O11 4 0.1003 0.5951 0.1426 1
O O12 4 0.1174 0.2018 0.6968 1
O O13 4 0.1274 0.5964 0.3855 1
O O14 4 0.1810 0.6793 0.2553 1
O O15 4 0.1850 0.1130 0.2849 1
O O16 4 0.2111 0.6465 0.6634 1
O O17 4 0.2323 0.1101 0.1122 1
O O18 4 0.2495 0.1090 0.7986 1
O O19 4 0.2578 0.5983 0.0364 1
O O20 4 0.2647 0.6135 0.8475 1
O O21 4 0.2794 0.1457 0.3969 1
O O22 4 0.3115 0.2174 0.5111 1
O O23 4 0.3183 0.6220 0.5606 1
O O24 4 0.3532 0.0832 0.6422 1
O O25 4 0.3614 0.0870 0.9247 1
O O26 4 0.3650 0.7306 0.4544 1
O O27 4 0.4330 0.0736 0.3079 1
O O28 4 0.4494 0.6362 0.3277 1
O O29 4 0.4923 0.6799 0.0553 1
] | 0.049 | 0.0 | 0.0371 | 0.0 |
MP | Pr3Fe5O12 | data_[Pr24Fe40O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [12.8144]
_cell_length_b [12.8144]
_cell_length_c [12.8144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Pr3Fe5O12]
_chemical_formula_sum '[Pr24 Fe40 O96]'
_cell_volume [2104.2516]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 24 0.0000 0.2500 0.1250 1
Fe Fe1 24 0.0000 0.2500 0.3750 1
Fe Fe2 16 0.0000 0.0000 0.0000 1
O O3 96 0.0292 0.0543 0.6493 1
] | 1.833 | 0.015 | 0.4361 | 0.021 |
MP | Na2SbF5 | data_[Na8Sb4F20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sb 2.0500 1.4500 0.8300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [5.5562]
_cell_length_b [8.2401]
_cell_length_c [11.4180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [Na2SbF5]
_chemical_formula_sum '[Na8 Sb4 F20]'
_cell_volume [522.7547]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0109 0.6025 0.2393 1
Na Na1 4 0.0702 0.1437 0.9351 1
Sb Sb2 4 0.0023 0.5754 0.8842 1
F F3 4 0.1101 0.5086 0.7150 1
F F4 4 0.1449 0.0549 0.4438 1
F F5 4 0.1773 0.8542 0.1985 1
F F6 4 0.1820 0.8640 0.6258 1
F F7 4 0.2278 0.6014 0.4276 1
] | 4.825 | 0.0 | 0.6642 | 0.0 |
MP | Li2Si4O7 | data_[Li16Si32O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1cd]
_cell_length_a [10.1851]
_cell_length_b [10.1851]
_cell_length_c [12.7649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [110]
_chemical_formula_structural [Li2Si4O7]
_chemical_formula_sum '[Li16 Si32 O56]'
_cell_volume [1324.1832]
_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 16 0.1522 0.6597 0.6772 1
Si Si1 16 0.0621 0.3812 0.4174 1
Si Si2 16 0.1039 0.1168 0.5013 1
O O3 16 0.0503 0.1528 0.0730 1
O O4 16 0.0666 0.3052 0.8639 1
O O5 16 0.1541 0.2813 0.4860 1
O O6 8 0.0000 0.0000 0.2403 1
] | 3.064 | 0.299 | 0.5532 | 0.2083 |
MP | CaNiAsHO5 | data_[Ca4Ni4As4H4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ni 1.9100 1.3500 0.7400
As 2.1800 1.1500 0.6600
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 [5.9995]
_cell_length_b [7.5268]
_cell_length_c [9.0151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [CaNiAsHO5]
_chemical_formula_sum '[Ca4 Ni4 As4 H4 O20]'
_cell_volume [407.0945]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0252 0.6276 0.6733 1
Ni Ni1 4 0.2433 0.7575 0.0036 1
As As2 4 0.0167 0.1207 0.1795 1
H H3 4 0.0118 0.4897 0.9815 1
O O4 4 0.0014 0.6036 0.9270 1
O O5 4 0.0100 0.4393 0.4400 1
O O6 4 0.0869 0.2889 0.0593 1
O O7 4 0.2324 0.6481 0.2265 1
O O8 4 0.2468 0.1084 0.2950 1
] | 2.476 | 0.0 | 0.5033 | 0.0 |
MP | Li4V(BO3)2 | data_[Li8V2B4O12]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [7.8819]
_cell_length_b [9.2734]
_cell_length_c [3.3852]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Li4V(BO3)2]
_chemical_formula_sum '[Li8 V2 B4 O12]'
_cell_volume [247.4279]
_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 0.0098 0.1992 0.0000 1
Li Li1 4 0.1751 0.0533 0.5000 1
V V2 2 0.0000 0.5000 0.5000 1
B B3 4 0.2281 0.7965 0.5000 1
O O4 4 0.0728 0.8624 0.5000 1
O O5 4 0.1239 0.3830 0.0000 1
O O6 4 0.2421 0.6465 0.5000 1
] | 2.954 | 0.0 | 0.5446 | 0.0 |
MP | Cs2NaYCl6 | data_[Cs8Na4Y4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.9136]
_cell_length_b [10.9136]
_cell_length_c [10.9136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2NaYCl6]
_chemical_formula_sum '[Cs8 Na4 Y4 Cl24]'
_cell_volume [1299.8946]
_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
Na Na1 4 0.0000 0.0000 0.5000 1
Y Y2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2425 1
] | 5.077 | 0.0 | 0.677 | 0.0 |
MP | Na2ZrNi(P2O7)2 | data_[Na2Zr1Ni1P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Zr 1.3300 1.5500 0.8600
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 [P1]
_cell_length_a [6.5912]
_cell_length_b [6.6121]
_cell_length_c [7.0139]
_cell_angle_alpha [65.9455]
_cell_angle_beta [85.4796]
_cell_angle_gamma [81.8512]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2ZrNi(P2O7)2]
_chemical_formula_sum '[Na2 Zr1 Ni1 P4 O14]'
_cell_volume [276.2409]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.2573 0.1824 0.3969 1
Na Na1 1 0.5411 0.5766 0.0893 1
Zr Zr2 1 0.0123 0.9724 0.0045 1
Ni Ni3 1 0.6976 0.7924 0.4542 1
P P4 1 0.2225 0.6788 0.4561 1
P P5 1 0.4957 0.1195 0.9738 1
P P6 1 0.7335 0.2460 0.5599 1
P P7 1 0.9701 0.5389 0.8597 1
O O8 1 0.0260 0.8412 0.3434 1
O O9 1 0.0445 0.6716 0.9720 1
O O10 1 0.1389 0.5297 0.6870 1
O O11 1 0.2967 0.5230 0.3535 1
O O12 1 0.3290 0.9762 0.9669 1
O O13 1 0.3798 0.8146 0.4804 1
O O14 1 0.4206 0.2806 0.0690 1
O O15 1 0.5583 0.2527 0.7354 1
O O16 1 0.6684 0.1088 0.4530 1
O O17 1 0.6870 0.9507 0.0825 1
O O18 1 0.7482 0.4892 0.4171 1
O O19 1 0.7625 0.6438 0.7635 1
O O20 1 0.9325 0.1317 0.6897 1
O O21 1 0.9700 0.2927 0.0115 1
] | 3.582 | 0.03 | 0.5908 | 0.0364 |
MP | K2Na4Ge2O7 | data_[K8Na16Ge8O28]
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
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [6.0676]
_cell_length_b [29.6063]
_cell_length_c [6.0949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K2Na4Ge2O7]
_chemical_formula_sum '[K8 Na16 Ge8 O28]'
_cell_volume [950.9512]
_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 2 0.0204 0.2466 0.3001 1
K K1 2 0.1146 0.5521 0.3525 1
K K2 2 0.1929 0.8529 0.5615 1
K K3 2 0.4479 0.5522 0.0366 1
Na Na4 2 0.1611 0.6680 0.1141 1
Na Na5 2 0.1829 0.3456 0.1098 1
Na Na6 2 0.2084 0.9435 0.9077 1
Na Na7 2 0.2225 0.4476 0.7078 1
Na Na8 2 0.2614 0.1617 0.7367 1
Na Na9 2 0.3384 0.7659 0.3304 1
Na Na10 2 0.3580 0.6662 0.7071 1
Na Na11 2 0.3986 0.4413 0.2964 1
Ge Ge12 2 0.1895 0.0008 0.2996 1
Ge Ge13 2 0.2379 0.1123 0.3120 1
Ge Ge14 2 0.3205 0.2553 0.9364 1
Ge Ge15 2 0.4512 0.3563 0.7686 1
O O16 2 0.0131 0.1510 0.3084 1
O O17 2 0.0281 0.2256 0.7792 1
O O18 2 0.0743 0.4838 0.9923 1
O O19 2 0.1139 0.0584 0.3525 1
O O20 2 0.1974 0.9713 0.5570 1
O O21 2 0.2420 0.8384 0.1499 1
O O22 2 0.2531 0.1145 0.0299 1
O O23 2 0.2581 0.3047 0.7247 1
O O24 2 0.2719 0.3848 0.4757 1
O O25 2 0.4128 0.2762 0.2399 1
O O26 2 0.4440 0.7203 0.0687 1
O O27 2 0.4492 0.3908 0.0073 1
O O28 2 0.4587 0.6220 0.4202 1
O O29 2 0.4760 0.9963 0.2922 1
] | 2.993 | 0.0 | 0.5477 | 0.0 |
MP | Cs8Na4Y3HoCl24 | data_[Cs8Na4Y3Ho1Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
Ho 1.2300 1.7500 1.0410
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [7.7040]
_cell_length_b [7.7040]
_cell_length_c [21.7896]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Cs8Na4Y3HoCl24]
_chemical_formula_sum '[Cs8 Na4 Y3 Ho1 Cl24]'
_cell_volume [1293.2633]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.5000 0.1249 1
Cs Cs1 4 0.0000 0.5000 0.3750 1
Na Na2 2 0.0000 0.0000 0.2499 1
Na Na3 1 0.5000 0.5000 0.0000 1
Na Na4 1 0.5000 0.5000 0.5000 1
Y Y5 2 0.5000 0.5000 0.2500 1
Y Y6 1 0.0000 0.0000 0.5000 1
Ho Ho7 1 0.0000 0.0000 0.0000 1
Cl Cl8 8 0.2571 0.2571 0.2500 1
Cl Cl9 4 0.2413 0.2413 0.0000 1
Cl Cl10 4 0.2429 0.2429 0.5000 1
Cl Cl11 2 0.0000 0.0000 0.1206 1
Cl Cl12 2 0.0000 0.0000 0.3785 1
Cl Cl13 2 0.5000 0.5000 0.1285 1
Cl Cl14 2 0.5000 0.5000 0.3715 1
] | 5.056 | 0.0 | 0.6759 | 0.0 |
MP | MnAlO3 | data_[Mn2Al2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.8564]
_cell_length_b [4.9720]
_cell_length_c [5.2445]
_cell_angle_alpha [63.5398]
_cell_angle_beta [88.9279]
_cell_angle_gamma [62.2976]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MnAlO3]
_chemical_formula_sum '[Mn2 Al2 O6]'
_cell_volume [97.4961]
_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 2 0.3551 0.2853 0.0584 1
Al Al1 2 0.1486 0.7004 0.4548 1
O O2 2 0.0821 0.1504 0.2808 1
O O3 2 0.2150 0.2341 0.7395 1
O O4 2 0.4472 0.5033 0.2554 1
] | 1.251 | 0.046 | 0.3572 | 0.0509 |
MP | NaSc(GeO3)2 | data_[Na4Sc4Ge8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Sc 1.3600 1.6000 0.8850
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.3707]
_cell_length_b [9.2522]
_cell_length_c [5.6648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6675]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [NaSc(GeO3)2]
_chemical_formula_sum '[Na4 Sc4 Ge8 O24]'
_cell_volume [517.9124]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.3020 0.2500 1
Sc Sc1 4 0.0000 0.1004 0.7500 1
Ge Ge2 8 0.2118 0.4088 0.7621 1
O O3 8 0.1096 0.0806 0.1364 1
O O4 8 0.1403 0.2379 0.6950 1
O O5 8 0.1405 0.4949 0.9762 1
] | 3.561 | 0.0 | 0.5894 | 0.0 |
MP | Sb4Xe2F19 | data_[Sb8Xe4F38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Xe 2.6000 2.16 0.6200
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.9517]
_cell_length_b [8.9298]
_cell_length_c [15.9214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.8536]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sb4Xe2F19]
_chemical_formula_sum '[Sb8 Xe4 F38]'
_cell_volume [1195.3294]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.1879 0.0823 0.6551 1
Sb Sb1 4 0.2344 0.0966 0.9974 1
Xe Xe2 4 0.3109 0.5789 0.8505 1
F F3 4 0.0187 0.0244 0.9032 1
F F4 4 0.0270 0.1585 0.6550 1
F F5 4 0.1519 0.2273 0.0702 1
F F6 4 0.1891 0.6075 0.2076 1
F F7 4 0.2228 0.2344 0.4214 1
F F8 4 0.3065 0.5532 0.4533 1
F F9 4 0.3153 0.0211 0.6196 1
F F10 4 0.3565 0.1714 0.7892 1
F F11 4 0.4357 0.1137 0.1418 1
F F12 2 0.0000 0.0000 0.5000 1
] | 0.032 | 0.091 | 0.0266 | 0.0864 |
MP | Rb2ErTi(PO4)3 | data_[Rb8Er4Ti4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Er 1.2400 1.7500 1.0300
Ti 1.5400 1.4000 0.8517
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [10.3226]
_cell_length_b [10.3226]
_cell_length_c [10.3226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb2ErTi(PO4)3]
_chemical_formula_sum '[Rb8 Er4 Ti4 P12 O48]'
_cell_volume [1099.9466]
_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 0.0421 0.4579 0.5421 1
Rb Rb1 4 0.1786 0.1786 0.1786 1
Er Er2 4 0.1649 0.8351 0.3351 1
Ti Ti3 4 0.1067 0.6067 0.8933 1
P P4 12 0.0128 0.2964 0.8655 1
O O5 12 0.0154 0.4453 0.8356 1
O O6 12 0.0206 0.4207 0.2313 1
O O7 12 0.0448 0.7254 0.7561 1
O O8 12 0.1036 0.6472 0.2562 1
] | 2.565 | 0.002 | 0.5115 | 0.0042 |
MP | NaYS2 | data_[Na3Y3S6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Y 1.2200 1.8000 1.0400
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9894]
_cell_length_b [3.9894]
_cell_length_c [20.0424]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaYS2]
_chemical_formula_sum '[Na3 Y3 S6]'
_cell_volume [276.2429]
_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
[
Na Na0 3 0.0000 0.0000 0.0000 1
Y Y1 3 -0.0000 -0.0000 0.5000 1
S S2 6 0.0000 0.0000 0.2424 1
] | 2.263 | 0.0 | 0.4828 | 0.0 |
MP | LiHF2 | data_[Li3H3F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
H 2.2000 0.2500 0.0000
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.0337]
_cell_length_b [3.0337]
_cell_length_c [13.3180]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiHF2]
_chemical_formula_sum '[Li3 H3 F6]'
_cell_volume [106.1496]
_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 0.0000 1
H H1 3 -0.0000 -0.0000 0.5000 1
F F2 6 0.0000 0.0000 0.4138 1
] | 8.045 | 0.0 | 0.7939 | 0.0 |
MP | CaSi2(NO)2 | data_[Ca12Si24N24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Si 1.9000 1.1000 0.5400
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.3855]
_cell_length_b [13.7723]
_cell_length_c [10.5755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [CaSi2(NO)2]
_chemical_formula_sum '[Ca12 Si24 N24 O24]'
_cell_volume [1052.5887]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.0809 0.8671 0.6954 1
Ca Ca1 2 0.0819 0.4365 0.9484 1
Ca Ca2 2 0.2548 0.3700 0.6427 1
Ca Ca3 2 0.2567 0.9331 0.3846 1
Ca Ca4 2 0.4116 0.8787 0.0490 1
Ca Ca5 2 0.4117 0.4249 0.2985 1
Si Si6 2 0.0466 0.7107 0.9444 1
Si Si7 2 0.0474 0.5929 0.1917 1
Si Si8 2 0.0477 0.5977 0.6920 1
Si Si9 2 0.0485 0.7061 0.4394 1
Si Si10 2 0.2875 0.2046 0.9444 1
Si Si11 2 0.2875 0.1039 0.1969 1
Si Si12 2 0.2886 0.2046 0.4519 1
Si Si13 2 0.2891 0.0949 0.6995 1
Si Si14 2 0.3765 0.5970 0.0801 1
Si Si15 2 0.3780 0.7081 0.8334 1
Si Si16 2 0.3798 0.7040 0.3297 1
Si Si17 2 0.3819 0.6000 0.5830 1
N N18 2 0.1391 0.6220 0.0574 1
N N19 2 0.1398 0.6824 0.8101 1
N N20 2 0.1456 0.6767 0.3098 1
N N21 2 0.1463 0.6265 0.5626 1
N N22 2 0.1918 0.1111 0.8361 1
N N23 2 0.1921 0.1927 0.0831 1
N N24 2 0.1922 0.1870 0.5901 1
N N25 2 0.1926 0.1166 0.3375 1
N N26 2 0.4739 0.6152 0.2438 1
N N27 2 0.4749 0.6847 0.9967 1
N N28 2 0.4775 0.6835 0.4924 1
N N29 2 0.4790 0.6266 0.7449 1
O O30 2 0.0787 0.8216 0.4738 1
O O31 2 0.0805 0.4834 0.7299 1
O O32 2 0.1021 0.4799 0.2258 1
O O33 2 0.1039 0.8222 0.9819 1
O O34 2 0.2413 0.3149 0.4015 1
O O35 2 0.2432 0.9929 0.1479 1
O O36 2 0.2632 0.3123 0.8788 1
O O37 2 0.2654 0.9881 0.6317 1
O O38 2 0.3975 0.8224 0.8017 1
O O39 2 0.3978 0.4844 0.0418 1
O O40 2 0.4246 0.8145 0.2894 1
O O41 2 0.4266 0.4879 0.5498 1
] | 4.369 | 0.0 | 0.6395 | 0.0 |
MP | K2Ba5(Si2O5)6 | data_[K4Ba10Si24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ba 0.8900 2.1500 1.4900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [24.1654]
_cell_length_b [7.8460]
_cell_length_c [8.3762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9944]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [K2Ba5(Si2O5)6]
_chemical_formula_sum '[K4 Ba10 Si24 O60]'
_cell_volume [1587.1733]
_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 4 0.0508 0.0003 0.2526 1
Ba Ba1 4 0.1482 0.5022 0.2410 1
Ba Ba2 4 0.1957 0.9991 0.9954 1
Ba Ba3 2 0.0000 0.4996 0.5000 1
Si Si4 4 0.0606 0.7028 0.9486 1
Si Si5 4 0.0608 0.2969 0.9486 1
Si Si6 4 0.1000 0.7980 0.6136 1
Si Si7 4 0.1004 0.2011 0.6133 1
Si Si8 4 0.2259 0.7027 0.6690 1
Si Si9 4 0.2270 0.2872 0.6815 1
O O10 4 0.0595 0.7105 0.7497 1
O O11 4 0.0600 0.4999 0.0003 1
O O12 4 0.0603 0.2896 0.7497 1
O O13 4 0.0807 0.9997 0.6071 1
O O14 4 0.0877 0.7062 0.4458 1
O O15 4 0.0879 0.2943 0.4462 1
O O16 4 0.1110 0.7908 0.0424 1
O O17 4 0.1113 0.2091 0.0420 1
O O18 4 0.1640 0.7905 0.6855 1
O O19 4 0.1647 0.2003 0.6844 1
O O20 4 0.2185 0.4951 0.6901 1
O O21 4 0.2328 0.2811 0.1972 1
O O22 4 0.2357 0.7173 0.1710 1
O O23 4 0.2449 0.7352 0.4862 1
O O24 2 0.0000 0.2180 0.0000 1
O O25 2 0.0000 0.7822 0.0000 1
] | 4.71 | 0.0 | 0.6582 | 0.0 |
MP | Mn5FeO12 | data_[Mn10Fe2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.0890]
_cell_length_b [8.8279]
_cell_length_c [9.8245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn5FeO12]
_chemical_formula_sum '[Mn10 Fe2 O24]'
_cell_volume [441.3640]
_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 0.0000 0.1667 0.5000 1
Mn Mn1 4 0.0000 0.3333 0.0000 1
Mn Mn2 2 0.0000 0.5000 0.5000 1
Fe Fe3 2 0.0000 0.0000 0.0000 1
O O4 8 0.1663 0.3333 0.4032 1
O O5 8 0.1701 0.1699 0.0983 1
O O6 4 0.1613 0.5000 0.0981 1
O O7 4 0.1662 0.0000 0.4031 1
] | 0.003 | 0.078 | 0.004 | 0.0768 |
MP | KMnH3(CO2)3 | data_[K4Mn4H12C12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mn 1.5500 1.4000 0.6483
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 [C2/c]
_cell_length_a [11.2668]
_cell_length_b [9.2198]
_cell_length_c [7.2465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.4594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [KMnH3(CO2)3]
_chemical_formula_sum '[K4 Mn4 H12 C12 O24]'
_cell_volume [747.9660]
_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 0.3992 0.7500 1
Mn Mn1 4 0.2500 0.2500 0.5000 1
H H2 8 0.1372 0.0740 0.9845 1
H H3 4 0.0000 0.1273 0.2500 1
C C4 8 0.1887 0.0674 0.8630 1
C C5 4 0.0000 0.2480 0.2500 1
O O6 8 0.0657 0.3120 0.3788 1
O O7 8 0.1751 0.1710 0.7484 1
O O8 8 0.2449 0.4572 0.6475 1
] | 3.276 | 0.105 | 0.5692 | 0.0964 |
MP | Tb(IO3)3 | data_[Tb4I12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8267]
_cell_length_b [6.1163]
_cell_length_c [16.7772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7502]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tb(IO3)3]
_chemical_formula_sum '[Tb4 I12 O36]'
_cell_volume [822.5547]
_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 0.1466 0.7142 0.6037 1
I I1 4 0.0722 0.6872 0.8572 1
I I2 4 0.3554 0.1435 0.0202 1
I I3 4 0.4184 0.0937 0.3022 1
O O4 4 0.0598 0.5550 0.1886 1
O O5 4 0.0960 0.1062 0.1702 1
O O6 4 0.1126 0.6234 0.9705 1
O O7 4 0.1269 0.1197 0.9863 1
O O8 4 0.3392 0.0830 0.3875 1
O O9 4 0.3447 0.6779 0.7552 1
O O10 4 0.3546 0.5737 0.4419 1
O O11 4 0.3631 0.5097 0.1337 1
O O12 4 0.3927 0.5282 0.6171 1
] | 3.502 | 0.0 | 0.5853 | 0.0 |
MP | Li6V5O12 | data_[Li6V5O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0465]
_cell_length_b [5.0568]
_cell_length_c [9.5411]
_cell_angle_alpha [93.3392]
_cell_angle_beta [93.6837]
_cell_angle_gamma [116.1427]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6V5O12]
_chemical_formula_sum '[Li6 V5 O12]'
_cell_volume [217.1002]
_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 0.0789 0.9213 0.2500 1
Li Li1 1 0.1283 0.3118 0.4907 1
Li Li2 1 0.3475 0.1605 0.0053 1
Li Li3 1 0.6884 0.8686 0.0096 1
Li Li4 1 0.7536 0.2395 0.2497 1
Li Li5 1 0.8391 0.6535 0.4945 1
V V6 1 0.0114 0.5167 0.9998 1
V V7 1 0.4253 0.5772 0.2427 1
V V8 1 0.4876 0.9964 0.4914 1
V V9 1 0.5722 0.4308 0.7506 1
V V10 1 0.9271 0.0746 0.7472 1
O O11 1 0.0743 0.2534 0.1334 1
O O12 1 0.1756 0.6424 0.3817 1
O O13 1 0.2106 0.0702 0.6285 1
O O14 1 0.2648 0.4093 0.8673 1
O O15 1 0.3568 0.8401 0.1201 1
O O16 1 0.4531 0.2704 0.3803 1
O O17 1 0.5824 0.7518 0.6316 1
O O18 1 0.6841 0.1732 0.8773 1
O O19 1 0.7030 0.5463 0.1367 1
O O20 1 0.7482 0.9263 0.3709 1
O O21 1 0.8201 0.3232 0.6187 1
O O22 1 0.9283 0.7816 0.8722 1
] | 0.695 | 0.048 | 0.2531 | 0.0526 |
MP | TiV4CoO12 | data_[Ti2V8Co2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.1149]
_cell_length_b [9.1710]
_cell_length_c [5.7485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.2596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [TiV4CoO12]
_chemical_formula_sum '[Ti2 V8 Co2 O24]'
_cell_volume [500.2609]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 2 0.0000 0.0950 0.5000 1
V V1 4 0.2036 0.5918 0.0014 1
V V2 4 0.2093 0.4058 0.4991 1
Co Co3 2 0.0000 0.9137 0.0000 1
O O4 4 0.1042 0.9262 0.3739 1
O O5 4 0.1111 0.0763 0.8711 1
O O6 4 0.1335 0.4864 0.1916 1
O O7 4 0.1365 0.2230 0.4813 1
O O8 4 0.1467 0.5205 0.7004 1
O O9 4 0.1483 0.7657 0.9895 1
] | 0.743 | 0.116 | 0.2638 | 0.104 |
MP | PuSi6H54(C6N)3 | data_[Pu2Si12H108C36N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pu 1.2800 1.7500 0.9675
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P31c]
_cell_length_a [16.3926]
_cell_length_b [16.3926]
_cell_length_c [9.4720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [159]
_chemical_formula_structural [PuSi6H54(C6N)3]
_chemical_formula_sum '[Pu2 Si12 H108 C36 N6]'
_cell_volume [2204.2851]
_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
[
Pu Pu0 2 0.3333 0.6667 0.3034 1
Si Si1 6 0.1692 0.4537 0.3782 1
Si Si2 6 0.1702 0.7139 0.1198 1
H H3 6 0.0075 0.6279 0.6197 1
H H4 6 0.0089 0.3803 0.8799 1
H H5 6 0.0344 0.3434 0.2270 1
H H6 6 0.0357 0.6916 0.2725 1
H H7 6 0.0385 0.5850 0.2613 1
H H8 6 0.0386 0.4536 0.2390 1
H H9 6 0.1197 0.3369 0.5709 1
H H10 6 0.1205 0.7823 0.9312 1
H H11 6 0.1243 0.6205 0.9056 1
H H12 6 0.1257 0.5028 0.5913 1
H H13 6 0.1364 0.8386 0.4287 1
H H14 6 0.1370 0.2991 0.0737 1
H H15 6 0.1439 0.3874 0.9569 1
H H16 6 0.1440 0.7572 0.5439 1
H H17 6 0.1717 0.6027 0.4820 1
H H18 6 0.1729 0.5703 0.0205 1
H H19 6 0.2483 0.6744 0.9234 1
H H20 6 0.2483 0.5743 0.5794 1
C C21 6 0.0472 0.4011 0.2995 1
C C22 6 0.0483 0.6464 0.2006 1
C C23 6 0.1749 0.3604 0.4891 1
C C24 6 0.1759 0.8144 0.0125 1
C C25 6 0.1814 0.6370 0.9813 1
C C26 6 0.1831 0.5450 0.5165 1
N N27 6 0.2543 0.7445 0.2510 1
] | 0.219 | 0.055 | 0.1156 | 0.0585 |
MP | K4ZrC5O15F2 | data_[K16Zr4C20O60F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zr 1.3300 1.5500 0.8600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.9082]
_cell_length_b [12.2675]
_cell_length_c [9.1753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K4ZrC5O15F2]
_chemical_formula_sum '[K16 Zr4 C20 O60 F8]'
_cell_volume [2015.6865]
_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 0.0703 0.1577 0.3001 1
K K1 4 0.1438 0.5000 0.4030 1
K K2 4 0.2477 0.5000 0.7400 1
Zr Zr3 4 0.1331 0.0000 0.6871 1
C C4 8 0.1493 0.2540 0.6362 1
C C5 8 0.2294 0.2123 0.6768 1
C C6 4 0.1235 0.0000 0.9762 1
O O7 8 0.0051 0.4494 0.7385 1
O O8 8 0.0346 0.2659 0.0034 1
O O9 8 0.0997 0.1792 0.6240 1
O O10 8 0.1251 0.0895 0.8965 1
O O11 8 0.1391 0.3539 0.6145 1
O O12 8 0.2184 0.2220 0.3045 1
O O13 8 0.2354 0.1075 0.6834 1
O O14 4 0.1217 0.0000 0.1138 1
F F15 4 0.0201 0.0000 0.6736 1
F F16 4 0.1448 0.0000 0.4599 1
] | 0.432 | 0.401 | 0.186 | 0.2552 |
MP | Ba4In2Te2S5 | data_[Ba8In4Te4S10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
Te 2.1000 1.4000 1.2933
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.5103]
_cell_length_b [8.5103]
_cell_length_c [11.1800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ba4In2Te2S5]
_chemical_formula_sum '[Ba8 In4 Te4 S10]'
_cell_volume [809.7060]
_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 4 0.0000 0.0000 0.2803 1
Ba Ba1 4 0.1600 0.3400 0.0000 1
In In2 4 0.0000 0.5000 0.3400 1
Te Te3 4 0.1830 0.3170 0.5000 1
S S4 8 0.1559 0.6559 0.1957 1
S S5 2 0.0000 0.0000 0.0000 1
] | 2.064 | 0.0 | 0.4621 | 0.0 |
MP | AgBrO4 | data_[Ag4Br4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.4608]
_cell_length_b [5.9278]
_cell_length_c [7.3944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AgBrO4]
_chemical_formula_sum '[Ag4 Br4 O16]'
_cell_volume [370.8582]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.1903 0.2500 0.8315 1
Br Br1 4 0.0256 0.2500 0.3273 1
O O2 8 0.0539 0.0120 0.2028 1
O O3 4 0.1499 0.2500 0.5005 1
O O4 4 0.1617 0.7500 0.6044 1
] | 0.93 | 0.079 | 0.3019 | 0.0775 |
MP | Ba3Sb2Se7 | data_[Ba24Sb16Se56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Sb 2.0500 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [19.3014]
_cell_length_b [12.9341]
_cell_length_c [13.8804]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.8356]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba3Sb2Se7]
_chemical_formula_sum '[Ba24 Sb16 Se56]'
_cell_volume [3259.6021]
_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
[
Ba Ba0 8 0.0991 0.4947 0.1725 1
Ba Ba1 8 0.1046 0.0027 0.1749 1
Ba Ba2 8 0.1325 0.2473 0.4444 1
Sb Sb3 8 0.0841 0.2252 0.9048 1
Sb Sb4 8 0.2323 0.4728 0.9907 1
Se Se5 8 0.0512 0.2468 0.1829 1
Se Se6 8 0.0543 0.2497 0.6314 1
Se Se7 8 0.0805 0.0199 0.9112 1
Se Se8 8 0.0852 0.4897 0.9143 1
Se Se9 8 0.1496 0.2488 0.1122 1
Se Se10 8 0.2464 0.3961 0.6380 1
Se Se11 8 0.2485 0.3940 0.3597 1
] | 0.911 | 0.0 | 0.2982 | 0.0 |
MP | TiBr4 | data_[Ti8Br32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [12.3434]
_cell_length_b [12.3434]
_cell_length_c [12.3434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [TiBr4]
_chemical_formula_sum '[Ti8 Br32]'
_cell_volume [1880.6240]
_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 0.1310 0.1310 0.1310 1
Br Br1 24 0.0190 0.2402 0.0241 1
Br Br2 8 0.2403 0.2403 0.2403 1
] | 2.498 | 0.0 | 0.5054 | 0.0 |
MP | Li2FeP2O7 | data_[Li4Fe2P4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12]
_cell_length_a [7.7900]
_cell_length_b [7.8967]
_cell_length_c [5.0865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [18]
_chemical_formula_structural [Li2FeP2O7]
_chemical_formula_sum '[Li4 Fe2 P4 O14]'
_cell_volume [312.8984]
_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 0.2264 0.7292 0.5276 1
Fe Fe1 2 0.0000 0.0000 0.9971 1
P P2 4 0.1385 0.3601 0.9014 1
O O3 4 0.0739 0.1973 0.7600 1
O O4 4 0.1525 0.3462 0.1956 1
O O5 4 0.1931 0.9145 0.2316 1
O O6 2 0.0000 0.5000 0.8148 1
] | 3.947 | 0.076 | 0.6145 | 0.0752 |
MP | Li8CoO5F | data_[Li32Co4O20F4]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4287]
_cell_length_b [6.0163]
_cell_length_c [17.9413]
_cell_angle_alpha [83.5417]
_cell_angle_beta [87.0892]
_cell_angle_gamma [66.3864]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li8CoO5F]
_chemical_formula_sum '[Li32 Co4 O20 F4]'
_cell_volume [533.4898]
_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 0.0371 0.5999 0.9423 1
Li Li1 1 0.0896 0.4443 0.4176 1
Li Li2 1 0.1143 0.2183 0.8822 1
Li Li3 1 0.1629 0.0060 0.3658 1
Li Li4 1 0.1951 0.7989 0.8200 1
Li Li5 1 0.1978 0.6611 0.3101 1
Li Li6 1 0.2405 0.0750 0.7228 1
Li Li7 1 0.2485 0.4173 0.7774 1
Li Li8 1 0.2845 0.8523 0.1927 1
Li Li9 1 0.3423 0.6936 0.6687 1
Li Li10 1 0.3626 0.4703 0.1328 1
Li Li11 1 0.4096 0.2506 0.6159 1
Li Li12 1 0.4471 0.0524 0.0733 1
Li Li13 1 0.4492 0.9198 0.5587 1
Li Li14 1 0.4939 0.3172 0.9748 1
Li Li15 1 0.4999 0.6700 0.0283 1
Li Li16 1 0.5326 0.1030 0.4433 1
Li Li17 1 0.5932 0.9458 0.9175 1
Li Li18 1 0.6162 0.7218 0.3845 1
Li Li19 1 0.6586 0.4996 0.8667 1
Li Li20 1 0.6963 0.3033 0.3232 1
Li Li21 1 0.7003 0.1693 0.8084 1
Li Li22 1 0.7430 0.5672 0.2244 1
Li Li23 1 0.7486 0.9201 0.2780 1
Li Li24 1 0.7855 0.3510 0.6929 1
Li Li25 1 0.8402 0.1962 0.1664 1
Li Li26 1 0.8684 0.9704 0.6338 1
Li Li27 1 0.9129 0.7541 0.1164 1
Li Li28 1 0.9442 0.5495 0.5701 1
Li Li29 1 0.9494 0.4100 0.0597 1
Li Li30 1 0.9890 0.8250 0.4727 1
Li Li31 1 0.9976 0.1675 0.5269 1
Co Co32 1 0.2198 0.2868 0.2562 1
Co Co33 1 0.4584 0.5459 0.5095 1
Co Co34 1 0.7102 0.7944 0.7594 1
Co Co35 1 0.9715 0.0349 0.0062 1
O O36 1 0.0349 0.0419 0.2663 1
O O37 1 0.0498 0.4061 0.1609 1
O O38 1 0.1623 0.7968 0.5660 1
O O39 1 0.1928 0.2251 0.9844 1
O O40 1 0.1963 0.8564 0.0895 1
O O41 1 0.2745 0.2816 0.5178 1
O O42 1 0.3036 0.6529 0.4119 1
O O43 1 0.4131 0.0460 0.8157 1
O O44 1 0.4397 0.4779 0.2349 1
O O45 1 0.4456 0.1071 0.3393 1
O O46 1 0.5261 0.5304 0.7678 1
O O47 1 0.5553 0.9018 0.6620 1
O O48 1 0.6519 0.3048 0.0667 1
O O49 1 0.6948 0.7425 0.4851 1
O O50 1 0.6956 0.3506 0.5889 1
O O51 1 0.7869 0.7902 0.0162 1
O O52 1 0.8009 0.1548 0.9111 1
O O53 1 0.9010 0.5557 0.3169 1
O O54 1 0.9459 0.5999 0.8391 1
O O55 1 0.9481 0.9900 0.7347 1
F F56 1 0.1177 0.4082 0.6814 1
F F57 1 0.3675 0.6546 0.9320 1
F F58 1 0.6176 0.9042 0.1813 1
F F59 1 0.8673 0.1578 0.4307 1
] | 1.067 | 0.068 | 0.3268 | 0.069 |
MP | Na2(CoO2)3 | data_[Na8Co12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.1115]
_cell_length_b [8.6161]
_cell_length_c [10.6453]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Na2(CoO2)3]
_chemical_formula_sum '[Na8 Co12 O24]'
_cell_volume [743.9914]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.2196 0.2318 1
Na Na1 2 0.0000 0.0000 0.5022 1
Na Na2 2 0.5000 0.0000 0.9011 1
Co Co3 8 0.2124 0.1764 0.0040 1
Co Co4 4 0.2300 0.0000 0.7179 1
O O5 8 0.1932 0.1528 0.5982 1
O O6 8 0.2501 0.1548 0.8379 1
O O7 4 0.1906 0.0000 0.0971 1
O O8 4 0.4238 0.0000 0.3395 1
] | 0.412 | 0.683 | 0.1802 | 0.3612 |
MP | TiFe3Bi3PbO12 | data_[Ti1Fe3Bi3Pb1O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Bi 2.0200 1.6000 1.0350
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4514]
_cell_length_b [6.0020]
_cell_length_c [9.6978]
_cell_angle_alpha [84.2863]
_cell_angle_beta [74.4781]
_cell_angle_gamma [65.2434]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TiFe3Bi3PbO12]
_chemical_formula_sum '[Ti1 Fe3 Bi3 Pb1 O12]'
_cell_volume [277.6050]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 1 0.7091 0.5121 0.0116 1
Fe Fe1 1 0.2136 0.7684 0.7502 1
Fe Fe2 1 0.2309 0.2569 0.2420 1
Fe Fe3 1 0.7166 0.0031 0.5113 1
Bi Bi4 1 0.0455 0.3371 0.6007 1
Bi Bi5 1 0.5337 0.0575 0.8735 1
Bi Bi6 1 0.5549 0.5595 0.3752 1
Pb Pb7 1 0.0150 0.8532 0.1210 1
O O8 1 0.3799 0.4969 0.6228 1
O O9 1 0.3903 0.0031 0.6688 1
O O10 1 0.4052 0.2116 0.4088 1
O O11 1 0.4096 0.4820 0.1598 1
O O12 1 0.4145 0.7220 0.9036 1
O O13 1 0.4244 0.9737 0.1278 1
O O14 1 0.8719 0.6861 0.4303 1
O O15 1 0.8759 0.2250 0.9219 1
O O16 1 0.8960 1.0000 0.6650 1
O O17 1 0.9029 0.7204 0.8993 1
O O18 1 0.9089 0.2151 0.4016 1
O O19 1 0.9092 0.4722 0.1567 1
] | 2.092 | 0.031 | 0.4651 | 0.0374 |
MP | K2Y4Sn2S11 | data_[K8Y16Sn8S44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Y 1.2200 1.8000 1.0400
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/ncc]
_cell_length_a [8.6995]
_cell_length_b [8.6995]
_cell_length_c [28.3356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [130]
_chemical_formula_structural [K2Y4Sn2S11]
_chemical_formula_sum '[K8 Y16 Sn8 S44]'
_cell_volume [2144.4791]
_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 0.5000 0.1274 1
K K1 4 0.0000 0.5000 0.3039 1
Y Y2 16 0.1064 0.1988 0.9455 1
Sn Sn3 8 0.0000 0.0000 0.1906 1
S S4 16 0.1053 0.1901 0.0449 1
S S5 16 0.1609 0.1757 0.8520 1
S S6 8 0.1474 0.1474 0.2500 1
S S7 4 0.0000 0.5000 0.4415 1
] | 1.794 | 0.0 | 0.4314 | 0.0 |
MP | AlH18(NO6)3 | data_[Al4H72N12O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
H 2.2000 0.2500 0.0000
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 [13.9729]
_cell_length_b [9.6608]
_cell_length_c [10.9749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6931]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AlH18(NO6)3]
_chemical_formula_sum '[Al4 H72 N12 O72]'
_cell_volume [1474.1912]
_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 2 0.0000 0.0000 0.0000 1
Al Al1 2 0.5000 0.0000 0.5000 1
H H2 4 0.0323 0.1018 0.6099 1
H H3 4 0.0510 0.5850 0.7250 1
H H4 4 0.0586 0.7060 0.3805 1
H H5 4 0.0773 0.5703 0.9312 1
H H6 4 0.1035 0.1999 0.9320 1
H H7 4 0.1262 0.6441 0.6332 1
H H8 4 0.1353 0.5764 0.3696 1
H H9 4 0.1479 0.1499 0.0703 1
H H10 4 0.1826 0.5248 0.1123 1
H H11 4 0.1885 0.0863 0.5101 1
H H12 4 0.3501 0.6475 0.9313 1
H H13 4 0.3651 0.1318 0.3774 1
H H14 4 0.3876 0.6902 0.0735 1
H H15 4 0.3996 0.0667 0.0780 1
H H16 4 0.4036 0.0796 0.6827 1
H H17 4 0.4397 0.0908 0.2789 1
H H18 4 0.4457 0.2120 0.6154 1
H H19 4 0.4883 0.5656 0.3798 1
N N20 4 0.2015 0.1886 0.2929 1
N N21 4 0.2849 0.7129 0.7195 1
N N22 4 0.3059 0.0094 0.8731 1
O O23 4 0.0339 0.6222 0.8695 1
O O24 4 0.0676 0.5849 0.6377 1
O O25 4 0.0713 0.6047 0.3944 1
O O26 4 0.0931 0.1424 0.0051 1
O O27 4 0.1130 0.2147 0.2947 1
O O28 4 0.1427 0.0269 0.5485 1
O O29 4 0.2240 0.7423 0.6293 1
O O30 4 0.2310 0.5044 0.2988 1
O O31 4 0.2375 0.1652 0.1940 1
O O32 4 0.2554 0.1862 0.3951 1
O O33 4 0.2575 0.6591 0.8155 1
O O34 4 0.3023 0.5129 0.4858 1
O O35 4 0.3735 0.7388 0.7131 1
O O36 4 0.3852 0.0467 0.8340 1
O O37 4 0.4031 0.6379 0.9992 1
O O38 4 0.4304 0.0913 0.3686 1
O O39 4 0.4322 0.1104 0.6073 1
O O40 4 0.4510 0.1148 0.1314 1
] | 3.399 | 0.002 | 0.5781 | 0.0042 |
MP | RbCO2 | data_[Rb8C8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4788]
_cell_length_b [10.6501]
_cell_length_c [8.3454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.6629]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [RbCO2]
_chemical_formula_sum '[Rb8 C8 O16]'
_cell_volume [570.6849]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2307 0.0841 0.8341 1
Rb Rb1 4 0.2836 0.7054 0.9800 1
C C2 4 0.1669 0.1066 0.3415 1
C C3 4 0.3130 0.0546 0.2271 1
O O4 4 0.0017 0.6565 0.2260 1
O O5 4 0.2256 0.0977 0.4924 1
O O6 4 0.2753 0.5557 0.6703 1
O O7 4 0.4594 0.1262 0.1952 1
] | 4.246 | 0.001 | 0.6325 | 0.0024 |
MP | SrTiSi2O7 | data_[Sr4Ti4Si8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.4114]
_cell_length_b [14.6917]
_cell_length_c [7.1484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrTiSi2O7]
_chemical_formula_sum '[Sr4 Ti4 Si8 O28]'
_cell_volume [568.3173]
_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 0.0000 0.1988 0.2500 1
Ti Ti1 4 0.0000 0.1090 0.7500 1
Si Si2 8 0.0000 0.3916 0.5250 1
O O3 16 0.2498 0.6535 0.5616 1
O O4 4 0.0000 0.0053 0.2500 1
O O5 4 0.0000 0.3614 0.7500 1
O O6 4 0.0000 0.5000 0.0000 1
] | 3.608 | 0.018 | 0.5926 | 0.0243 |
MP | Eu(ErSe2)2 | data_[Eu4Er8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Eu 1.2000 1.8500 1.1985
Er 1.2400 1.7500 1.0300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.5115]
_cell_length_b [4.1139]
_cell_length_c [14.8552]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Eu(ErSe2)2]
_chemical_formula_sum '[Eu4 Er8 Se16]'
_cell_volume [764.6150]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Eu Eu0 4 0.2407 0.7500 0.3347 1
Er Er1 4 0.0634 0.7500 0.1107 1
Er Er2 4 0.0824 0.7500 0.5980 1
Se Se3 4 0.0261 0.2500 0.7155 1
Se Se4 4 0.0906 0.7500 0.9219 1
Se Se5 4 0.1308 0.2500 0.4694 1
Se Se6 4 0.2060 0.2500 0.1734 1
] | 0.168 | 0.0 | 0.0951 | 0.0 |
MP | SiO2 | data_[Si36O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [18.1936]
_cell_length_b [18.1936]
_cell_length_c [7.6135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [SiO2]
_chemical_formula_sum '[Si36 O72]'
_cell_volume [2182.4812]
_cell_formula_units_Z [36]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 24 0.0940 0.3561 0.0460 1
Si Si1 12 0.1604 0.4926 0.7500 1
O O2 24 0.1143 0.4381 0.5742 1
O O3 12 0.0000 0.2770 0.0000 1
O O4 12 0.0996 0.3853 0.2500 1
O O5 12 0.1624 0.3247 0.0059 1
O O6 6 0.1497 0.5748 0.7500 1
O O7 6 0.2611 0.5223 0.7500 1
] | 5.755 | 0.021 | 0.7085 | 0.0275 |
MP | CsZrCu3Se4 | data_[Cs1Zr1Cu3Se4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Zr 1.3300 1.5500 0.8600
Cu 1.9000 1.3500 0.8200
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [P-43m]
_cell_length_a [6.4507]
_cell_length_b [6.4507]
_cell_length_c [6.4507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [215]
_chemical_formula_structural [CsZrCu3Se4]
_chemical_formula_sum '[Cs1 Zr1 Cu3 Se4]'
_cell_volume [268.4250]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 1 0.0000 0.0000 0.0000 1
Zr Zr1 1 0.5000 0.5000 0.5000 1
Cu Cu2 3 0.0000 0.5000 0.5000 1
Se Se3 4 0.2781 0.2781 0.7219 1
] | 1.404 | 0.239 | 0.3801 | 0.1776 |
MP | Cd2In3Ag3Te8 | data_[Cd2In3Ag3Te8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
In 1.7800 1.5500 0.9400
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [P-4]
_cell_length_a [6.6064]
_cell_length_b [6.6064]
_cell_length_c [12.9993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [81]
_chemical_formula_structural [Cd2In3Ag3Te8]
_chemical_formula_sum '[Cd2 In3 Ag3 Te8]'
_cell_volume [567.3585]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 1 0.0000 0.0000 0.5000 1
Cd Cd1 1 0.5000 0.5000 0.5000 1
In In2 2 0.0000 0.5000 0.7505 1
In In3 1 0.5000 0.5000 0.0000 1
Ag Ag4 2 0.0000 0.5000 0.2498 1
Ag Ag5 1 0.0000 0.0000 0.0000 1
Te Te6 4 0.2451 0.2487 0.1247 1
Te Te7 4 0.2473 0.7491 0.3729 1
] | 1.121 | 0.002 | 0.336 | 0.0042 |
MP | K4Nb2Si8O23 | data_[K4Nb2Si8O23]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Nb 1.6000 1.4500 0.8200
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8826]
_cell_length_b [7.9633]
_cell_length_c [11.1633]
_cell_angle_alpha [75.9170]
_cell_angle_beta [89.2022]
_cell_angle_gamma [72.0762]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K4Nb2Si8O23]
_chemical_formula_sum '[K4 Nb2 Si8 O23]'
_cell_volume [563.4203]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2775 0.7563 0.4810 1
K K1 2 0.3326 0.7013 0.1479 1
Nb Nb2 2 0.2151 0.2730 0.6898 1
Si Si3 2 0.0302 0.8943 0.7878 1
Si Si4 2 0.1692 0.3040 0.0047 1
Si Si5 2 0.1731 0.3039 0.3760 1
Si Si6 2 0.4861 0.8181 0.7852 1
O O7 2 0.0023 0.8924 0.2605 1
O O8 2 0.0508 0.5206 0.3383 1
O O9 2 0.0689 0.1849 0.3108 1
O O10 2 0.0744 0.1445 0.0779 1
O O11 2 0.1817 0.2179 0.5235 1
O O12 2 0.2303 0.2831 0.8694 1
O O13 2 0.2731 0.7686 0.8103 1
O O14 2 0.3748 0.2914 0.0842 1
O O15 2 0.3858 0.4036 0.6366 1
O O16 2 0.4058 0.2776 0.3249 1
O O17 2 0.4523 0.0337 0.7460 1
O O18 1 0.0000 0.5000 0.0000 1
] | 3.794 | 0.002 | 0.6048 | 0.0042 |
MP | Na2TcF6 | data_[Na2Tc1F6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tc 1.9000 1.3500 0.7417
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.6202]
_cell_length_b [5.6202]
_cell_length_c [4.3727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Na2TcF6]
_chemical_formula_sum '[Na2 Tc1 F6]'
_cell_volume [119.6122]
_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 0.3333 0.6667 0.6869 1
Tc Tc1 1 0.0000 0.0000 0.0000 1
F F2 6 0.1706 0.3412 0.2414 1
] | 1.554 | 0.0 | 0.401 | 0.0 |
MP | Li4V3O8 | data_[Li12V9O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.8370]
_cell_length_b [5.8370]
_cell_length_c [14.6071]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li4V3O8]
_chemical_formula_sum '[Li12 V9 O24]'
_cell_volume [430.9940]
_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 9 0.0000 0.5000 0.5000 1
Li Li1 3 -0.0000 0.0000 0.0000 1
V V2 9 0.0000 0.5000 0.0000 1
O O3 18 0.0148 0.5236 0.2629 1
O O4 6 0.0000 0.0000 0.2543 1
] | 1.773 | 0.095 | 0.4289 | 0.0893 |
MP | Cu3SbS3 | data_[Cu24Sb8S24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8436]
_cell_length_b [10.2695]
_cell_length_c [13.4046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2661]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cu3SbS3]
_chemical_formula_sum '[Cu24 Sb8 S24]'
_cell_volume [1079.7224]
_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
[
Cu Cu0 4 0.0614 0.0395 0.1354 1
Cu Cu1 4 0.1575 0.5979 0.7982 1
Cu Cu2 4 0.1950 0.0976 0.5806 1
Cu Cu3 4 0.3071 0.6042 0.3299 1
Cu Cu4 4 0.3488 0.1011 0.0476 1
Cu Cu5 4 0.4345 0.5291 0.8992 1
Sb Sb6 4 0.2134 0.7451 0.0552 1
Sb Sb7 4 0.2830 0.2472 0.8045 1
S S8 4 0.0508 0.2450 0.6732 1
S S9 4 0.1738 0.0700 0.4126 1
S S10 4 0.1821 0.0661 0.9118 1
S S11 4 0.3173 0.5696 0.6593 1
S S12 4 0.3295 0.5665 0.1644 1
S S13 4 0.4456 0.7499 0.9261 1
] | 0.92 | 0.027 | 0.2999 | 0.0335 |
MP | Li3BiS3 | data_[Li12Bi4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [8.1392]
_cell_length_b [8.1392]
_cell_length_c [8.1392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Li3BiS3]
_chemical_formula_sum '[Li12 Bi4 S12]'
_cell_volume [539.1967]
_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 0.0308 0.9692 0.4692 1
Li Li1 4 0.1793 0.6793 0.8207 1
Li Li2 4 0.2041 0.2959 0.7041 1
Bi Bi3 4 0.0755 0.0755 0.0755 1
S S4 12 0.0058 0.2486 0.3770 1
] | 2.069 | 0.104 | 0.4627 | 0.0957 |
MP | Li3MgNi3O8 | data_[Li3Mg1Ni3O8]
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
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9016]
_cell_length_b [5.0989]
_cell_length_c [5.7825]
_cell_angle_alpha [90.6143]
_cell_angle_beta [90.5525]
_cell_angle_gamma [107.5316]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3MgNi3O8]
_chemical_formula_sum '[Li3 Mg1 Ni3 O8]'
_cell_volume [137.7864]
_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 0.0046 0.4972 0.7356 1
Li Li1 1 0.4977 0.4939 0.0310 1
Li Li2 1 0.4980 0.4954 0.4930 1
Mg Mg3 1 0.5012 0.9989 0.7489 1
Ni Ni4 1 0.0017 0.9976 0.4951 1
Ni Ni5 1 0.0022 0.9947 0.0009 1
Ni Ni6 1 0.5003 0.9937 0.2523 1
O O7 1 0.2264 0.2322 0.7269 1
O O8 1 0.2408 0.2013 0.2550 1
O O9 1 0.2583 0.7882 0.4838 1
O O10 1 0.2657 0.7859 0.0091 1
O O11 1 0.7372 0.2027 0.0180 1
O O12 1 0.7421 0.2035 0.4884 1
O O13 1 0.7463 0.7792 0.2648 1
O O14 1 0.7921 0.7767 0.7353 1
] | 0.5 | 0.063 | 0.205 | 0.0651 |
MP | NaFe3P2(H4O7)2 | data_[Na4Fe12P8H32O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Fe 1.8300 1.4000 0.8525
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_12_12]
_cell_length_a [7.4192]
_cell_length_b [7.4192]
_cell_length_c [19.6435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [NaFe3P2(H4O7)2]
_chemical_formula_sum '[Na4 Fe12 P8 H32 O56]'
_cell_volume [1081.2598]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1260 0.8740 0.7500 1
Fe Fe1 8 0.1068 0.3924 0.7424 1
Fe Fe2 4 0.1027 0.1027 0.0000 1
P P3 8 0.1326 0.6402 0.6006 1
H H4 8 0.0152 0.1633 0.5684 1
H H5 8 0.0701 0.3500 0.9130 1
H H6 8 0.0988 0.1170 0.8494 1
H H7 8 0.1019 0.8463 0.3181 1
O O8 8 0.0075 0.2046 0.0901 1
O O9 8 0.0288 0.1727 0.8107 1
O O10 8 0.0334 0.5713 0.8137 1
O O11 8 0.0877 0.8485 0.0375 1
O O12 8 0.1055 0.3485 0.4281 1
O O13 8 0.1346 0.3513 0.9567 1
O O14 8 0.1823 0.1966 0.6793 1
] | 2.27 | 0.017 | 0.4835 | 0.0232 |
MP | Zn2BiN3 | data_[Zn8Bi4N12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
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 [10.3419]
_cell_length_b [5.9204]
_cell_length_c [5.6007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Zn2BiN3]
_chemical_formula_sum '[Zn8 Bi4 N12]'
_cell_volume [342.9196]
_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 8 0.1737 0.1656 0.9960 1
Bi Bi1 4 0.0000 0.3139 0.4868 1
N N2 8 0.1735 0.1570 0.3633 1
N N3 4 0.0000 0.3250 0.8825 1
] | 0.04 | 0.261 | 0.0316 | 0.1891 |
MP | Cr(CO)6 | data_[Cr4C24O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cr 1.6600 1.4000 0.9400
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.0350]
_cell_length_b [11.3578]
_cell_length_c [6.4756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cr(CO)6]
_chemical_formula_sum '[Cr4 C24 O24]'
_cell_volume [885.1550]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cr Cr0 4 0.1272 0.7500 0.5617 1
C C1 8 0.0322 0.6309 0.6766 1
C C2 8 0.2211 0.6294 0.4465 1
C C3 4 0.0404 0.7500 0.3125 1
C C4 4 0.2153 0.7500 0.8088 1
O O5 8 0.0261 0.0595 0.2553 1
O O6 8 0.2234 0.0564 0.8772 1
O O7 4 0.0111 0.2500 0.8385 1
O O8 4 0.2312 0.2500 0.4578 1
] | 3.56 | 0.505 | 0.5893 | 0.2977 |
MP | LiCu(PO3)3 | data_[Li4Cu4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_12_12_1]
_cell_length_a [8.2624]
_cell_length_b [8.5021]
_cell_length_c [9.1339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [19]
_chemical_formula_structural [LiCu(PO3)3]
_chemical_formula_sum '[Li4 Cu4 P12 O36]'
_cell_volume [641.6380]
_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 0.1568 0.1306 0.3822 1
Cu Cu1 4 0.1326 0.8531 0.1600 1
P P2 4 0.0317 0.3207 0.6882 1
P P3 4 0.1778 0.4787 0.1893 1
P P4 4 0.2028 0.8121 0.5648 1
O O5 4 0.0371 0.7705 0.6543 1
O O6 4 0.0839 0.6174 0.1317 1
O O7 4 0.1032 0.8697 0.9095 1
O O8 4 0.1051 0.3853 0.3143 1
O O9 4 0.1403 0.1928 0.6263 1
O O10 4 0.1454 0.4660 0.7402 1
O O11 4 0.1591 0.8643 0.4141 1
O O12 4 0.1867 0.0881 0.1585 1
O O13 4 0.2190 0.3631 0.0546 1
] | 0.431 | 0.009 | 0.1858 | 0.014 |
MP | BaCuO6 | data_[Ba8Cu8O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.2486]
_cell_length_b [10.3990]
_cell_length_c [14.4003]
_cell_angle_alpha [110.4628]
_cell_angle_beta [108.5760]
_cell_angle_gamma [90.5032]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaCuO6]
_chemical_formula_sum '[Ba8 Cu8 O48]'
_cell_volume [1218.6693]
_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
[
Ba Ba0 1 0.0145 0.2575 0.5061 1
Ba Ba1 1 0.2244 0.4636 0.9610 1
Ba Ba2 1 0.2401 0.9862 0.9894 1
Ba Ba3 1 0.4636 0.7422 0.4648 1
Ba Ba4 1 0.5065 0.2365 0.4812 1
Ba Ba5 1 0.7496 0.5322 0.0049 1
Ba Ba6 1 0.7683 0.9931 0.0063 1
Ba Ba7 1 0.9969 0.7432 0.5022 1
Cu Cu8 1 0.0196 0.3035 0.0703 1
Cu Cu9 1 0.1897 0.4686 0.4115 1
Cu Cu10 1 0.2776 0.0244 0.5713 1
Cu Cu11 1 0.4726 0.2079 0.9400 1
Cu Cu12 1 0.5640 0.8243 0.0947 1
Cu Cu13 1 0.7050 0.9456 0.4130 1
Cu Cu14 1 0.8324 0.5379 0.6113 1
Cu Cu15 1 0.9609 0.6848 0.9036 1
O O16 1 0.0099 0.5452 0.5892 1
O O17 1 0.0351 0.4766 0.0733 1
O O18 1 0.0466 0.1378 0.0788 1
O O19 1 0.0535 0.7769 0.2462 1
O O20 1 0.0620 0.9820 0.2459 1
O O21 1 0.0805 0.0309 0.5701 1
O O22 1 0.1611 0.6970 0.9163 1
O O23 1 0.1766 0.6315 0.3944 1
O O24 1 0.1860 0.7720 0.2453 1
O O25 1 0.1944 0.9783 0.2436 1
O O26 1 0.2166 0.2984 0.4098 1
O O27 1 0.2210 0.2916 0.0879 1
O O28 1 0.2725 0.1994 0.9317 1
O O29 1 0.2865 0.8534 0.5730 1
O O30 1 0.3074 0.7233 0.7548 1
O O31 1 0.3126 0.2005 0.5861 1
O O32 1 0.3177 0.5152 0.7487 1
O O33 1 0.3855 0.7521 0.1080 1
O O34 1 0.3918 0.4634 0.4291 1
O O35 1 0.4378 0.7284 0.7503 1
O O36 1 0.4487 0.5221 0.7445 1
O O37 1 0.4748 0.0445 0.5738 1
O O38 1 0.4770 0.0308 0.9265 1
O O39 1 0.4825 0.3734 0.9310 1
O O40 1 0.4921 0.6598 0.1039 1
O O41 1 0.5063 0.9586 0.4077 1
O O42 1 0.5413 0.9909 0.0893 1
O O43 1 0.5585 0.4783 0.2571 1
O O44 1 0.5701 0.2829 0.2638 1
O O45 1 0.6640 0.6277 0.6427 1
O O46 1 0.6819 0.4746 0.2406 1
O O47 1 0.6927 0.2789 0.2472 1
O O48 1 0.6975 0.2342 0.9540 1
O O49 1 0.7127 0.7850 0.4317 1
O O50 1 0.7273 0.1051 0.3943 1
O O51 1 0.7488 0.8029 0.0830 1
O O52 1 0.7493 0.0717 0.7507 1
O O53 1 0.7604 0.1893 0.7501 1
O O54 1 0.7642 0.7091 0.8967 1
O O55 1 0.7757 0.7212 0.6530 1
O O56 1 0.7909 0.3585 0.5784 1
O O57 1 0.8015 0.2902 0.0578 1
O O58 1 0.8974 0.9586 0.4042 1
O O59 1 0.9391 0.8501 0.8916 1
O O60 1 0.9393 0.5097 0.8996 1
O O61 1 0.9815 0.0573 0.7517 1
O O62 1 0.9908 0.1754 0.7512 1
O O63 1 0.9924 0.4538 0.4092 1
] | 0.009 | 0.404 | 0.0097 | 0.2565 |
MP | MgO | data_[Mg1O1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [2.6614]
_cell_length_b [2.6614]
_cell_length_c [2.6614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [MgO]
_chemical_formula_sum '[Mg1 O1]'
_cell_volume [18.8502]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 1 0.0000 0.0000 0.0000 1
O O1 1 0.5000 0.5000 0.5000 1
] | 2.258 | 0.748 | 0.4823 | 0.3821 |
MP | Rb3Ta5O14 | data_[Rb24Ta40O112]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ta 1.5000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.4554]
_cell_length_b [14.9344]
_cell_length_c [25.6483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb3Ta5O14]
_chemical_formula_sum '[Rb24 Ta40 O112]'
_cell_volume [2855.7436]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1295 0.5028 0.6181 1
Rb Rb1 8 0.2276 0.5132 0.9806 1
Rb Rb2 4 0.1231 0.2500 0.7060 1
Rb Rb3 4 0.1516 0.7500 0.7075 1
Ta Ta4 8 0.1291 0.6231 0.8470 1
Ta Ta5 8 0.1297 0.1193 0.8564 1
Ta Ta6 8 0.1426 0.5108 0.2444 1
Ta Ta7 4 0.0649 0.7500 0.4436 1
Ta Ta8 4 0.0832 0.7500 0.0614 1
Ta Ta9 4 0.0899 0.2500 0.4447 1
Ta Ta10 4 0.1071 0.2500 0.0550 1
O O11 8 0.0125 0.1619 0.5008 1
O O12 8 0.0346 0.6252 0.0754 1
O O13 8 0.0442 0.1418 0.0860 1
O O14 8 0.0809 0.5984 0.1903 1
O O15 8 0.0834 0.0843 0.1924 1
O O16 8 0.0984 0.0111 0.7250 1
O O17 8 0.1523 0.5018 0.8775 1
O O18 8 0.1563 0.6540 0.3999 1
O O19 8 0.1773 0.1559 0.3996 1
O O20 8 0.2055 0.0942 0.2934 1
O O21 8 0.2138 0.6088 0.2963 1
O O22 4 0.0508 0.2500 0.8624 1
O O23 4 0.0918 0.7500 0.8293 1
O O24 4 0.1495 0.7500 0.9860 1
O O25 4 0.1526 0.7500 0.5841 1
O O26 4 0.1760 0.2500 0.5879 1
O O27 4 0.1763 0.2500 0.9814 1
] | 3.7 | 0.0 | 0.5987 | 0.0 |
MP | Li2V2F7 | data_[Li8V8F28]
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 [Pna2_1]
_cell_length_a [12.4596]
_cell_length_b [5.3017]
_cell_length_c [7.7002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Li2V2F7]
_chemical_formula_sum '[Li8 V8 F28]'
_cell_volume [508.6533]
_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 0.0726 0.8835 0.2521 1
Li Li1 4 0.1811 0.8759 0.7535 1
V V2 4 0.1220 0.3525 0.5282 1
V V3 4 0.1277 0.3654 0.9927 1
F F4 4 0.0451 0.7037 0.0310 1
F F5 4 0.0542 0.6862 0.4612 1
F F6 4 0.0760 0.1142 0.7309 1
F F7 4 0.1157 0.2356 0.2668 1
F F8 4 0.1573 0.5326 0.7483 1
F F9 4 0.2316 0.0598 0.5509 1
F F10 4 0.2406 0.0353 0.9523 1
] | 1.218 | 0.094 | 0.3519 | 0.0886 |
MP | Ca3Ga2(Ge2O7)2 | data_[Ca6Ga4Ge8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Ga 1.8100 1.3000 0.7600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.1671]
_cell_length_b [8.1846]
_cell_length_c [5.0283]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ca3Ga2(Ge2O7)2]
_chemical_formula_sum '[Ca6 Ga4 Ge8 O28]'
_cell_volume [583.0111]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.2116 0.7910 0.9992 1
Ca Ca1 2 0.0000 0.4149 0.0000 1
Ga Ga2 4 0.1179 0.1196 0.4949 1
Ge Ge3 4 0.1679 0.5001 0.4691 1
Ge Ge4 2 0.0000 0.0058 0.0000 1
Ge Ge5 2 0.0000 0.7605 0.5000 1
O O6 4 0.0385 0.1762 0.7692 1
O O7 4 0.0686 0.8488 0.7583 1
O O8 4 0.0716 0.6142 0.3160 1
O O9 4 0.1061 0.9648 0.2260 1
O O10 4 0.1569 0.3080 0.3054 1
O O11 4 0.1659 0.5012 0.8117 1
O O12 4 0.2322 0.0855 0.6914 1
] | 3.014 | 0.021 | 0.5493 | 0.0275 |
MP | Li2TlZn | data_[Li4Tl2Zn2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Tl 1.6200 1.9000 1.3325
Zn 1.6500 1.3500 0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [11.3052]
_cell_length_b [11.4579]
_cell_length_c [15.6733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li2TlZn]
_chemical_formula_sum '[Li4 Tl2 Zn2]'
_cell_volume [2030.2343]
_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 0.2473 0.0000 0.0000 1
Tl Tl1 2 0.0000 0.5000 0.5000 1
Zn Zn2 2 0.0000 0.0000 0.0000 1
] | 0.026 | 1.164 | 0.0225 | 0.495 |
MP | CsInF3 | data_[Cs8In8F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
In 1.7800 1.5500 0.9400
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.5780]
_cell_length_b [9.5780]
_cell_length_c [9.5780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [CsInF3]
_chemical_formula_sum '[Cs8 In8 F24]'
_cell_volume [878.6696]
_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 8 0.2500 0.2500 0.2500 1
In In1 4 0.0000 0.0000 0.0000 1
In In2 4 0.0000 0.0000 0.5000 1
F F3 24 0.0000 0.0000 0.2217 1
] | 3.061 | 0.0 | 0.553 | 0.0 |
MP | Li4Ti4Fe5O18 | data_[Li8Ti8Fe10O36]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.9405]
_cell_length_b [9.2697]
_cell_length_c [25.1125]
_cell_angle_alpha [90.2956]
_cell_angle_beta [90.1391]
_cell_angle_gamma [90.3346]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4Ti4Fe5O18]
_chemical_formula_sum '[Li8 Ti8 Fe10 O36]'
_cell_volume [684.4861]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0003 0.3106 0.3178 1
Li Li1 1 0.0005 0.7981 0.9872 1
Li Li2 1 0.0005 0.1948 0.8194 1
Li Li3 1 0.0006 0.2019 0.0169 1
Li Li4 1 0.0034 0.3000 0.5063 1
Li Li5 1 0.9945 0.8020 0.1796 1
Li Li6 1 0.9978 0.6939 0.4900 1
Li Li7 1 0.9991 0.6915 0.6805 1
Ti Ti8 1 0.4973 0.1624 0.1925 1
Ti Ti9 1 0.4987 0.3323 0.6889 1
Ti Ti10 1 0.4988 0.8389 0.8076 1
Ti Ti11 1 0.5004 0.6693 0.3114 1
Ti Ti12 1 0.9963 0.0043 0.0999 1
Ti Ti13 1 0.9991 0.9958 0.9010 1
Ti Ti14 1 0.9994 0.4910 0.5987 1
Ti Ti15 1 0.9995 0.5081 0.4021 1
Fe Fe16 1 0.0001 0.0119 0.3115 1
Fe Fe17 1 0.0024 0.5069 0.1944 1
Fe Fe18 1 0.0142 0.5001 0.0010 1
Fe Fe19 1 0.4931 0.6553 0.0846 1
Fe Fe20 1 0.4991 0.8401 0.5851 1
Fe Fe21 1 0.4999 0.1585 0.4139 1
Fe Fe22 1 0.5044 0.3471 0.9155 1
Fe Fe23 1 0.9985 0.4940 0.8057 1
Fe Fe24 1 0.9997 0.9883 0.6876 1
Fe Fe25 1 0.9998 0.0005 0.4969 1
O O26 1 0.0001 0.3835 0.7381 1
O O27 1 0.0006 0.3101 0.4207 1
O O28 1 0.0019 0.6932 0.3606 1
O O29 1 0.0024 0.1943 0.9194 1
O O30 1 0.0038 0.7004 0.5823 1
O O31 1 0.0069 0.4896 0.9253 1
O O32 1 0.0286 0.5128 0.0758 1
O O33 1 0.4876 0.9599 0.1555 1
O O34 1 0.4894 0.0678 0.0562 1
O O35 1 0.4982 0.4662 0.3457 1
O O36 1 0.4982 0.4401 0.5547 1
O O37 1 0.4983 0.8470 0.5082 1
O O38 1 0.4987 0.3665 0.8352 1
O O39 1 0.4991 0.8726 0.2980 1
O O40 1 0.4992 0.6327 0.7912 1
O O41 1 0.4998 0.3663 0.2089 1
O O42 1 0.5001 0.8519 0.6624 1
O O43 1 0.5005 0.1283 0.7009 1
O O44 1 0.5006 0.9304 0.9432 1
O O45 1 0.5009 0.1472 0.4979 1
O O46 1 0.5010 0.1495 0.3343 1
O O47 1 0.5018 0.5695 0.4460 1
O O48 1 0.5025 0.5353 0.6550 1
O O49 1 0.5028 0.0394 0.8439 1
O O50 1 0.5031 0.6315 0.1633 1
O O51 1 0.5100 0.3605 0.9988 1
O O52 1 0.5114 0.6408 0.0034 1
O O53 1 0.9733 0.8039 0.0812 1
O O54 1 0.9943 0.1887 0.1422 1
O O55 1 0.9960 0.9742 0.5845 1
O O56 1 0.9964 0.1062 0.2403 1
O O57 1 0.9979 0.3089 0.6380 1
O O58 1 0.9982 0.0126 0.4178 1
O O59 1 0.9994 0.6173 0.2609 1
O O60 1 0.9994 0.8112 0.8566 1
O O61 1 0.9999 0.8920 0.7576 1
] | 0.23 | 0.102 | 0.1198 | 0.0943 |
MP | ZnSnO3 | data_[Zn6Sn6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.3790]
_cell_length_b [5.3790]
_cell_length_c [14.2947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [ZnSnO3]
_chemical_formula_sum '[Zn6 Sn6 O18]'
_cell_volume [358.1899]
_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
[
Zn Zn0 6 0.0000 0.0000 0.3655 1
Sn Sn1 6 0.0000 0.0000 0.1500 1
O O2 18 0.0080 0.3061 0.7519 1
] | 1.321 | 0.055 | 0.3679 | 0.0585 |
MP | C2SeNClO2 | data_[C8Se4N4Cl4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
C 2.5500 0.7000 0.3000
Se 2.5500 1.1500 1.0133
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 [P2_1/c]
_cell_length_a [8.1411]
_cell_length_b [13.5506]
_cell_length_c [8.1223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.8971]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [C2SeNClO2]
_chemical_formula_sum '[C8 Se4 N4 Cl4 O8]'
_cell_volume [784.4629]
_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
[
Se Se0 4 0.2109 0.5549 0.5676 1
C C1 4 0.4017 0.1545 0.7165 1
C C2 4 0.4329 0.6292 0.7957 1
N N3 4 0.2699 0.1756 0.7307 1
Cl Cl4 4 0.1997 0.6338 0.3202 1
O O5 4 0.3107 0.0533 0.0855 1
O O6 4 0.4126 0.6367 0.9328 1
] | 1.904 | 0.573 | 0.4443 | 0.3232 |
MP | Li5Mn2Fe17O32 | data_[Li5Mn2Fe17O32]
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
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.4544]
_cell_length_b [8.4745]
_cell_length_c [8.4773]
_cell_angle_alpha [90.1316]
_cell_angle_beta [90.0014]
_cell_angle_gamma [90.0872]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li5Mn2Fe17O32]
_chemical_formula_sum '[Li5 Mn2 Fe17 O32]'
_cell_volume [607.3677]
_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 0.0039 0.4977 0.5035 1
Li Li1 1 0.1245 0.3766 0.8707 1
Li Li2 1 0.3727 0.6244 0.3748 1
Li Li3 1 0.6241 0.1249 0.1260 1
Li Li4 1 0.8752 0.8712 0.6242 1
Mn Mn5 1 0.8726 0.1250 0.3737 1
Mn Mn6 1 0.8767 0.6256 0.8698 1
Fe Fe7 1 0.0024 0.9968 0.0028 1
Fe Fe8 1 0.1201 0.1299 0.6305 1
Fe Fe9 1 0.1259 0.8624 0.3816 1
Fe Fe10 1 0.1301 0.6190 0.1314 1
Fe Fe11 1 0.2450 0.7500 0.7478 1
Fe Fe12 1 0.2456 0.2511 0.2512 1
Fe Fe13 1 0.3620 0.3820 0.6234 1
Fe Fe14 1 0.3749 0.1306 0.8803 1
Fe Fe15 1 0.3806 0.8755 0.1307 1
Fe Fe16 1 0.5019 0.0004 0.5027 1
Fe Fe17 1 0.5019 0.4990 0.9999 1
Fe Fe18 1 0.6222 0.3751 0.3693 1
Fe Fe19 1 0.6287 0.8817 0.8741 1
Fe Fe20 1 0.6292 0.6297 0.6202 1
Fe Fe21 1 0.7494 0.2551 0.7434 1
Fe Fe22 1 0.7527 0.7524 0.2491 1
Fe Fe23 1 0.8742 0.3699 0.1226 1
O O24 1 0.1046 0.6276 0.8820 1
O O25 1 0.1072 0.1178 0.3814 1
O O26 1 0.1135 0.3828 0.1232 1
O O27 1 0.1235 0.6391 0.3596 1
O O28 1 0.1269 0.8887 0.6169 1
O O29 1 0.1284 0.1195 0.8662 1
O O30 1 0.1362 0.8669 0.1330 1
O O31 1 0.1410 0.3553 0.6295 1
O O32 1 0.3670 0.6351 0.1186 1
O O33 1 0.3681 0.8807 0.3655 1
O O34 1 0.3682 0.1300 0.6346 1
O O35 1 0.3726 0.1166 0.1167 1
O O36 1 0.3791 0.3646 0.8670 1
O O37 1 0.3839 0.8837 0.8840 1
O O38 1 0.3850 0.6177 0.6305 1
O O39 1 0.3861 0.3703 0.3819 1
O O40 1 0.6145 0.3847 0.6133 1
O O41 1 0.6165 0.8738 0.1155 1
O O42 1 0.6225 0.1166 0.8724 1
O O43 1 0.6247 0.8660 0.6356 1
O O44 1 0.6335 0.6167 0.3842 1
O O45 1 0.6341 0.3747 0.1337 1
O O46 1 0.6408 0.6343 0.8696 1
O O47 1 0.6433 0.1299 0.3763 1
O O48 1 0.8619 0.6286 0.6515 1
O O49 1 0.8622 0.3511 0.3605 1
O O50 1 0.8668 0.8588 0.8796 1
O O51 1 0.8702 0.3918 0.8834 1
O O52 1 0.8767 0.1305 0.1395 1
O O53 1 0.8809 0.1290 0.6073 1
O O54 1 0.8817 0.6168 0.1104 1
O O55 1 0.8824 0.8942 0.3729 1
] | 0.906 | 0.072 | 0.2973 | 0.0722 |
MP | Li4Mn3F10 | data_[Li4Mn3F10]
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 [P-1]
_cell_length_a [5.1963]
_cell_length_b [5.5064]
_cell_length_c [7.7413]
_cell_angle_alpha [71.2474]
_cell_angle_beta [74.3147]
_cell_angle_gamma [78.0647]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Li4Mn3F10]
_chemical_formula_sum '[Li4 Mn3 F10]'
_cell_volume [200.1772]
_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 0.0087 0.2960 0.6522 1
Li Li1 2 0.4923 0.3619 0.7961 1
Mn Mn2 2 0.1779 0.2414 0.1443 1
Mn Mn3 1 0.5000 0.0000 0.5000 1
F F4 2 0.1059 0.4035 0.8442 1
F F5 2 0.1712 0.9441 0.7321 1
F F6 2 0.2469 0.3619 0.3897 1
F F7 2 0.3010 0.8500 0.3594 1
F F8 1 0.5000 0.0000 0.0000 1
F F9 1 0.5000 0.5000 0.0000 1
] | 3.583 | 0.084 | 0.5909 | 0.0813 |
MP | K2Li3CoO4 | data_[K8Li12Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
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 [P2_1/c]
_cell_length_a [5.5739]
_cell_length_b [8.8487]
_cell_length_c [11.0194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.2836]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K2Li3CoO4]
_chemical_formula_sum '[K8 Li12 Co4 O16]'
_cell_volume [506.4244]
_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 0.2825 0.2275 0.8923 1
K K1 4 0.2934 0.0077 0.1385 1
Li Li2 4 0.0940 0.5339 0.2023 1
Li Li3 4 0.3683 0.0032 0.5679 1
Li Li4 4 0.3748 0.7355 0.8014 1
Co Co5 4 0.0943 0.7134 0.9361 1
O O6 4 0.2225 0.6096 0.3883 1
O O7 4 0.2362 0.6916 0.1201 1
O O8 4 0.2510 0.1726 0.6441 1
O O9 4 0.2563 0.5501 0.8766 1
] | 1.474 | 0.0 | 0.39 | 0.0 |
MP | K3WF6 | data_[K12W4F24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
W 2.3600 1.3500 0.7667
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.2343]
_cell_length_b [9.2343]
_cell_length_c [9.2343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K3WF6]
_chemical_formula_sum '[K12 W4 F24]'
_cell_volume [787.4351]
_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
K K1 4 0.0000 0.0000 0.5000 1
W W2 4 0.0000 0.0000 0.0000 1
F F3 24 0.0000 0.0000 0.2286 1
] | 2.845 | 0.0 | 0.5357 | 0.0 |
MP | SrBiO3 | data_[Sr4Bi4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Bi 2.0200 1.6000 1.0350
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.0111]
_cell_length_b [6.2039]
_cell_length_c [10.4900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9241]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrBiO3]
_chemical_formula_sum '[Sr4 Bi4 O12]'
_cell_volume [320.7466]
_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 0.2630 0.5510 0.2490 1
Bi Bi1 2 0.0000 0.0000 0.0000 1
Bi Bi2 2 0.5000 0.0000 0.5000 1
O O3 4 0.1538 0.5446 0.7606 1
O O4 4 0.2631 0.1933 0.5537 1
O O5 4 0.3710 0.7123 0.5598 1
] | 0.311 | 0.0 | 0.1485 | 0.0 |
MP | NaGePCO7 | data_[Na2Ge2P2C2O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ge 2.0100 1.2500 0.7700
P 2.1900 1.0000 0.5500
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 [5.1305]
_cell_length_b [6.3208]
_cell_length_c [8.9842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6775]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [NaGePCO7]
_chemical_formula_sum '[Na2 Ge2 P2 C2 O14]'
_cell_volume [291.0308]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.2376 0.5225 0.7750 1
Ge Ge1 2 0.2166 0.7353 0.3390 1
P P2 2 0.2729 0.2448 0.4352 1
C C3 2 0.2757 0.7563 0.0799 1
O O4 2 0.0451 0.7511 0.1443 1
O O5 2 0.1182 0.2531 0.5793 1
O O6 2 0.2024 0.0502 0.3388 1
O O7 2 0.2129 0.4371 0.3344 1
O O8 2 0.3100 0.7594 0.9456 1
O O9 2 0.4278 0.7368 0.5185 1
O O10 2 0.4682 0.7554 0.1887 1
] | 3.27 | 0.064 | 0.5688 | 0.0659 |
MP | Sm6Mg(GeS7)2 | data_[Sm6Mg1Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3]
_cell_length_a [10.0972]
_cell_length_b [10.0972]
_cell_length_c [5.8079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [143]
_chemical_formula_structural [Sm6Mg(GeS7)2]
_chemical_formula_sum '[Sm6 Mg1 Ge2 S14]'
_cell_volume [512.8052]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sm Sm0 3 0.1333 0.7739 0.2516 1
Sm Sm1 3 0.3568 0.1327 0.7544 1
Mg Mg2 1 0.0000 0.0000 0.4683 1
Ge Ge3 1 0.3333 0.6667 0.8336 1
Ge Ge4 1 0.6667 0.3333 0.3369 1
S S5 3 0.0948 0.8457 0.7117 1
S S6 3 0.1008 0.5194 0.9898 1
S S7 3 0.2505 0.0933 0.2330 1
S S8 3 0.5203 0.4194 0.4937 1
S S9 1 0.3333 0.6667 0.4553 1
S S10 1 0.6667 0.3333 0.9580 1
] | 2.067 | 0.0 | 0.4625 | 0.0 |
MP | B10H33C10I | data_[B20H66C20I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.6190]
_cell_length_b [10.0119]
_cell_length_c [13.5772]
_cell_angle_alpha [106.6121]
_cell_angle_beta [105.2208]
_cell_angle_gamma [90.4143]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [B10H33C10I]
_chemical_formula_sum '[B20 H66 C20 I2]'
_cell_volume [1204.2138]
_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
[
B B0 2 0.1119 0.7803 0.4916 1
B B1 2 0.1167 0.6331 0.3828 1
B B2 2 0.1452 0.8038 0.3752 1
B B3 2 0.2063 0.6332 0.5134 1
B B4 2 0.2222 0.6641 0.3002 1
B B5 2 0.2533 0.9049 0.5002 1
B B6 2 0.2686 0.8098 0.5966 1
B B7 2 0.2811 0.5577 0.3867 1
B B8 2 0.3248 0.8297 0.3753 1
B B9 2 0.4067 0.6666 0.3574 1
H H10 2 0.0023 0.1925 0.4921 1
H H11 2 0.0110 0.5534 0.3403 1
H H12 2 0.0602 0.7731 0.9149 1
H H13 2 0.0624 0.8666 0.3272 1
H H14 2 0.1107 0.7739 0.7380 1
H H15 2 0.1228 0.2730 0.9212 1
H H16 2 0.1318 0.9907 0.0726 1
H H17 2 0.1421 0.8375 0.1154 1
H H18 2 0.1694 0.5474 0.5490 1
H H19 2 0.1725 0.6211 0.2053 1
H H20 2 0.1934 0.9821 0.8996 1
H H21 2 0.1943 0.4471 0.9959 1
H H22 2 0.2274 0.7081 0.9592 1
H H23 2 0.2334 0.2976 0.7719 1
H H24 2 0.2378 0.3088 0.0538 1
H H25 2 0.2528 0.0291 0.5285 1
H H26 2 0.2680 0.9838 0.7354 1
H H27 2 0.2718 0.6971 0.7774 1
H H28 2 0.3022 0.9285 0.1164 1
H H29 2 0.3148 0.4667 0.8481 1
H H30 2 0.3358 0.6878 0.5739 1
H H31 2 0.3588 0.9116 0.9397 1
H H32 2 0.3588 0.3368 0.6281 1
H H33 2 0.3608 0.9145 0.3383 1
H H34 2 0.3675 0.8746 0.5644 1
H H35 2 0.3736 0.2038 0.9207 1
H H36 2 0.4144 0.6080 0.4398 1
H H37 2 0.4189 0.8882 0.7594 1
H H38 2 0.4375 0.6296 0.1479 1
H H39 2 0.4426 0.7952 0.4334 1
H H40 2 0.4466 0.3757 0.9964 1
H H41 2 0.4628 0.4913 0.7149 1
H H42 2 0.4714 0.2097 0.7659 1
C C43 2 0.1754 0.8055 0.9578 1
C C44 2 0.1880 0.8952 0.0718 1
C C45 2 0.2193 0.3371 0.9791 1
C C46 2 0.2271 0.7987 0.7803 1
C C47 2 0.2427 0.8824 0.8967 1
C C48 2 0.3009 0.8762 0.7221 1
C C49 2 0.3327 0.3548 0.8323 1
C C50 2 0.3505 0.3143 0.9351 1
C C51 2 0.4615 0.3764 0.6911 1
C C52 2 0.4632 0.3235 0.7875 1
I I53 2 0.2853 0.3297 0.3373 1
] | 2.955 | 0.076 | 0.5446 | 0.0752 |
MP | Li4V3Cr3(SnO8)2 | data_[Li4V3Cr3Sn2O16]
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
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9475]
_cell_length_b [5.9898]
_cell_length_c [9.7715]
_cell_angle_alpha [89.8032]
_cell_angle_beta [89.6632]
_cell_angle_gamma [60.3270]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V3Cr3(SnO8)2]
_chemical_formula_sum '[Li4 V3 Cr3 Sn2 O16]'
_cell_volume [302.4494]
_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 0.3369 0.3352 0.6058 1
Li Li1 1 0.6725 0.6675 0.1046 1
Li Li2 1 0.9947 0.0015 0.5055 1
Li Li3 1 0.9979 0.9988 0.0068 1
V V4 1 0.1716 0.6595 0.2873 1
V V5 1 0.6536 0.1738 0.2814 1
V V6 1 0.8280 0.8283 0.7818 1
Cr Cr7 1 0.1668 0.1709 0.2863 1
Cr Cr8 1 0.3391 0.8308 0.7863 1
Cr Cr9 1 0.8308 0.3393 0.7859 1
Sn Sn10 1 0.3307 0.3319 0.0068 1
Sn Sn11 1 0.6631 0.6671 0.5081 1
O O12 1 0.0370 0.4822 0.1615 1
O O13 1 0.1578 0.6797 0.9007 1
O O14 1 0.1588 0.1576 0.9009 1
O O15 1 0.3165 0.8395 0.4012 1
O O16 1 0.3537 0.3178 0.3943 1
O O17 1 0.4854 0.0334 0.1628 1
O O18 1 0.4950 0.4744 0.1586 1
O O19 1 0.5177 0.5196 0.6640 1
O O20 1 0.5220 0.9676 0.6627 1
O O21 1 0.6770 0.6759 0.8913 1
O O22 1 0.6793 0.1566 0.8997 1
O O23 1 0.8351 0.3226 0.4009 1
O O24 1 0.8354 0.8408 0.3997 1
O O25 1 0.9669 0.5235 0.6617 1
O O26 1 0.9837 0.0100 0.1931 1
O O27 1 0.9932 0.9941 0.6926 1
] | 1.015 | 0.0 | 0.3176 | 0.0 |
MP | Mn3(OF3)2 | data_[Mn6O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7843]
_cell_length_b [5.5301]
_cell_length_c [10.0716]
_cell_angle_alpha [94.4690]
_cell_angle_beta [90.9709]
_cell_angle_gamma [92.4142]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn3(OF3)2]
_chemical_formula_sum '[Mn6 O4 F12]'
_cell_volume [265.3661]
_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 2 0.0194 0.7437 0.2465 1
Mn Mn1 2 0.4740 0.7359 0.7453 1
Mn Mn2 1 0.0000 0.5000 0.5000 1
Mn Mn3 1 0.5000 0.5000 0.0000 1
O O4 2 0.1838 0.5162 0.6741 1
O O5 2 0.3391 0.5068 0.1745 1
F F6 2 0.1645 0.2958 0.9209 1
F F7 2 0.1833 0.7770 0.4241 1
F F8 2 0.2414 0.0178 0.1886 1
F F9 2 0.2719 0.9984 0.6862 1
F F10 2 0.3075 0.7805 0.9121 1
F F11 2 0.3356 0.2968 0.4130 1
] | 0.596 | 0.078 | 0.2298 | 0.0768 |
MP | Sm3W(ClO2)3 | data_[Sm6W2Cl6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
W 2.3600 1.3500 0.7667
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [9.2721]
_cell_length_b [9.2721]
_cell_length_c [5.3670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Sm3W(ClO2)3]
_chemical_formula_sum '[Sm6 W2 Cl6 O12]'
_cell_volume [399.5947]
_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 6 0.0907 0.6861 0.7500 1
W W1 2 0.3333 0.6667 0.2500 1
Cl Cl2 6 0.0491 0.8092 0.2500 1
O O3 12 0.1575 0.5219 0.0151 1
] | 3.454 | 0.0 | 0.582 | 0.0 |
MP | Li3Mn5O2F9 | data_[Li6Mn10O4F18]
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
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.6480]
_cell_length_b [6.9308]
_cell_length_c [10.7625]
_cell_angle_alpha [81.1290]
_cell_angle_beta [84.4491]
_cell_angle_gamma [77.7332]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li3Mn5O2F9]
_chemical_formula_sum '[Li6 Mn10 O4 F18]'
_cell_volume [477.7282]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.1858 0.1514 0.4588 1
Li Li1 1 0.2627 0.2066 0.0415 1
Li Li2 1 0.4237 0.4118 0.2542 1
Li Li3 1 0.5743 0.5738 0.7309 1
Li Li4 1 0.7782 0.8650 0.5341 1
Li Li5 1 0.7999 0.7929 0.9960 1
Mn Mn6 1 0.0252 0.9449 0.2508 1
Mn Mn7 1 0.1171 0.4951 0.7813 1
Mn Mn8 1 0.2995 0.6784 0.5153 1
Mn Mn9 1 0.3124 0.6992 0.9876 1
Mn Mn10 1 0.4515 0.1217 0.7487 1
Mn Mn11 1 0.5352 0.9103 0.2636 1
Mn Mn12 1 0.6424 0.3429 0.4957 1
Mn Mn13 1 0.7164 0.2928 0.9935 1
Mn Mn14 1 0.8932 0.5205 0.2199 1
Mn Mn15 1 0.9995 0.9787 0.7677 1
O O16 1 0.0555 0.7237 0.8889 1
O O17 1 0.2526 0.9080 0.3706 1
O O18 1 0.3902 0.4220 0.6615 1
O O19 1 0.8253 0.8260 0.1749 1
F F20 1 0.0105 0.7223 0.6174 1
F F21 1 0.1629 0.1597 0.8662 1
F F22 1 0.2022 0.5397 0.1649 1
F F23 1 0.2346 0.0326 0.6289 1
F F24 1 0.3108 0.9255 0.1005 1
F F25 1 0.3581 0.3359 0.4244 1
F F26 1 0.4007 0.3962 0.9288 1
F F27 1 0.4885 0.8081 0.8162 1
F F28 1 0.5125 0.2057 0.1538 1
F F29 1 0.5920 0.5607 0.3147 1
F F30 1 0.6192 0.6724 0.5491 1
F F31 1 0.6490 0.5781 0.0509 1
F F32 1 0.7106 0.0536 0.8947 1
F F33 1 0.7311 0.0391 0.3848 1
F F34 1 0.7499 0.0863 0.6343 1
F F35 1 0.8161 0.4225 0.8061 1
F F36 1 0.9406 0.3448 0.4067 1
F F37 1 0.9703 0.2511 0.1223 1
] | 1.954 | 0.116 | 0.45 | 0.104 |
MP | MoP4H38C13(NCl)4 | data_[Mo4P16H152C52N16Cl16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mo 2.1600 1.4500 0.7750
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.9573]
_cell_length_b [16.6640]
_cell_length_c [16.6864]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2658]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [MoP4H38C13(NCl)4]
_chemical_formula_sum '[Mo4 P16 H152 C52 N16 Cl16]'
_cell_volume [3602.8986]
_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
[
Mo Mo0 4 0.2438 0.2488 0.5751 1
P P1 4 0.0190 0.1567 0.1062 1
P P2 4 0.1866 0.0569 0.6012 1
P P3 4 0.2479 0.2369 0.8704 1
P P4 4 0.4366 0.1295 0.1177 1
H H5 4 0.0001 0.1646 0.9655 1
H H6 4 0.0115 0.1012 0.2390 1
H H7 4 0.0137 0.1014 0.5760 1
H H8 4 0.0187 0.0034 0.6218 1
H H9 4 0.0396 0.0920 0.6818 1
H H10 4 0.0599 0.5433 0.3338 1
H H11 4 0.0687 0.5796 0.4936 1
H H12 4 0.0690 0.2133 0.8453 1
H H13 4 0.0702 0.0758 0.9940 1
H H14 4 0.0786 0.0360 0.1705 1
H H15 4 0.0921 0.7410 0.3145 1
H H16 4 0.0945 0.7324 0.9194 1
H H17 4 0.1444 0.1207 0.8482 1
H H18 4 0.1491 0.1861 0.7619 1
H H19 4 0.1499 0.5495 0.0103 1
H H20 4 0.1591 0.0460 0.4599 1
H H21 4 0.1613 0.6792 0.3848 1
H H22 4 0.1659 0.7258 0.5982 1
H H23 4 0.1676 0.1367 0.3493 1
H H24 4 0.1936 0.5678 0.1690 1
H H25 4 0.2360 0.0120 0.7342 1
H H26 4 0.2430 0.6380 0.5681 1
H H27 4 0.2463 0.1649 0.2651 1
H H28 4 0.2747 0.5058 0.9911 1
H H29 4 0.3063 0.1272 0.3551 1
H H30 4 0.3189 0.0202 0.0952 1
H H31 4 0.3203 0.5254 0.1581 1
H H32 4 0.3447 0.0346 0.2004 1
H H33 4 0.3605 0.1952 0.7650 1
H H34 4 0.3616 0.1267 0.8487 1
H H35 4 0.4056 0.5886 0.3204 1
H H36 4 0.4134 0.6953 0.3276 1
H H37 4 0.4315 0.2200 0.8543 1
H H38 4 0.4318 0.1068 0.9767 1
H H39 4 0.4384 0.5133 0.6381 1
H H40 4 0.4514 0.5676 0.4777 1
H H41 4 0.4638 0.6729 0.4951 1
H H42 4 0.4855 0.6448 0.2517 1
C C43 4 0.0037 0.1143 0.0080 1
C C44 4 0.0123 0.0762 0.1780 1
C C45 4 0.0507 0.0646 0.6227 1
C C46 4 0.0933 0.7179 0.3761 1
C C47 4 0.1409 0.1833 0.8275 1
C C48 4 0.1938 0.0069 0.5056 1
C C49 4 0.2230 0.6803 0.6160 1
C C50 4 0.2396 0.5125 0.1732 1
C C51 4 0.2419 0.1625 0.3308 1
C C52 4 0.3623 0.1902 0.8307 1
C C53 4 0.3787 0.0334 0.1404 1
C C54 4 0.4569 0.6407 0.3133 1
C C55 4 0.4937 0.1181 0.0204 1
N N56 4 0.1251 0.2062 0.1150 1
N N57 4 0.2471 0.1409 0.6026 1
N N58 4 0.2491 0.2371 0.9666 1
N N59 4 0.3578 0.2030 0.1247 1
Cl Cl60 4 0.0325 0.6623 0.0862 1
Cl Cl61 4 0.1698 0.6239 0.6966 1
Cl Cl62 4 0.2522 0.5107 0.4282 1
Cl Cl63 4 0.3374 0.7319 0.6457 1
] | 2.537 | 0.137 | 0.509 | 0.1179 |
MP | Mg(B2O5)3 | data_[Mg8B48O120]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [7.8984]
_cell_length_b [12.1440]
_cell_length_c [21.8851]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Mg(B2O5)3]
_chemical_formula_sum '[Mg8 B48 O120]'
_cell_volume [2099.1832]
_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
[
Mg Mg0 8 0.0695 0.0853 0.6224 1
B B1 8 0.0233 0.5558 0.6084 1
B B2 8 0.1179 0.1624 0.3642 1
B B3 8 0.1555 0.2111 0.4710 1
B B4 8 0.1945 0.5125 0.3225 1
B B5 8 0.2255 0.5342 0.4354 1
B B6 8 0.2363 0.1718 0.2633 1
O O7 8 0.0177 0.5785 0.1375 1
O O8 8 0.0432 0.0478 0.8334 1
O O9 8 0.0585 0.2424 0.1084 1
O O10 8 0.0687 0.0243 0.9424 1
O O11 8 0.0928 0.2381 0.4144 1
O O12 8 0.1308 0.5432 0.9295 1
O O13 8 0.1367 0.2187 0.3054 1
O O14 8 0.1521 0.5590 0.8251 1
O O15 8 0.1632 0.2119 0.0180 1
O O16 8 0.1873 0.5732 0.2645 1
O O17 8 0.1889 0.5886 0.6040 1
O O18 8 0.2206 0.5965 0.3745 1
O O19 8 0.2279 0.7338 0.2054 1
O O20 8 0.2282 0.1110 0.4840 1
O O21 8 0.2306 0.1617 0.7066 1
] | 0.256 | 0.7 | 0.1293 | 0.3668 |
MP | Cr3(PO4)2 | data_[Cr6P4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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 [P2_1/c]
_cell_length_a [4.7263]
_cell_length_b [10.6223]
_cell_length_c [7.9122]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1025]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cr3(PO4)2]
_chemical_formula_sum '[Cr6 P4 O16]'
_cell_volume [324.9804]
_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 4 0.1810 0.6351 0.0751 1
Cr Cr1 2 0.0000 0.0000 0.0000 1
P P2 4 0.3703 0.1786 0.9223 1
O O3 4 0.0758 0.1040 0.7330 1
O O4 4 0.2850 0.1806 0.4219 1
O O5 4 0.2879 0.6668 0.5620 1
O O6 4 0.4290 0.1111 0.1169 1
] | 1.194 | 0.071 | 0.3481 | 0.0714 |
MP | Li5Ti2V5O12 | data_[Li10Ti4V10O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ti 1.5400 1.4000 0.8517
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.1480]
_cell_length_b [9.0765]
_cell_length_c [10.0491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0313]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li5Ti2V5O12]
_chemical_formula_sum '[Li10 Ti4 V10 O24]'
_cell_volume [460.8765]
_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 0.2441 0.9150 0.2554 1
Li Li1 4 0.2447 0.0801 0.7445 1
Li Li2 2 0.0000 0.9195 0.5000 1
Ti Ti3 2 0.0000 0.2519 0.5000 1
Ti Ti4 2 0.0000 0.7509 0.0000 1
V V5 4 0.2456 0.7513 0.7456 1
V V6 2 0.0000 0.0829 0.0000 1
V V7 2 0.0000 0.4222 0.0000 1
V V8 2 0.0000 0.5797 0.5000 1
O O9 4 0.1088 0.4084 0.3843 1
O O10 4 0.1102 0.5952 0.8790 1
O O11 4 0.1130 0.9087 0.8777 1
O O12 4 0.1271 0.0928 0.3848 1
O O13 4 0.1347 0.2524 0.8816 1
O O14 4 0.1385 0.7425 0.3861 1
] | 0.231 | 0.046 | 0.1201 | 0.0509 |
MP | AsSeS2(NF3)2 | data_[As8Se8S16N16F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
As 2.1800 1.1500 0.6600
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.2251]
_cell_length_b [16.4355]
_cell_length_c [13.5714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.7310]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [AsSeS2(NF3)2]
_chemical_formula_sum '[As8 Se8 S16 N16 F48]'
_cell_volume [1728.2930]
_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
[
As As0 4 0.0708 0.5581 0.8063 1
As As1 4 0.3935 0.6548 0.6375 1
Se Se2 4 0.2188 0.1164 0.0934 1
Se Se3 4 0.3282 0.2077 0.4691 1
S S4 4 0.0420 0.6903 0.2414 1
S S5 4 0.1563 0.2021 0.5266 1
S S6 4 0.3898 0.1145 0.0363 1
S S7 4 0.4111 0.6014 0.1957 1
N N8 4 0.0246 0.6900 0.1170 1
N N9 4 0.1415 0.1979 0.3011 1
N N10 4 0.4052 0.1076 0.2617 1
N N11 4 0.4281 0.6033 0.3197 1
F F12 4 0.0425 0.6270 0.8914 1
F F13 4 0.0457 0.1290 0.8311 1
F F14 4 0.0933 0.0080 0.2153 1
F F15 4 0.1287 0.0120 0.7624 1
F F16 4 0.1819 0.0114 0.4383 1
F F17 4 0.1868 0.6388 0.5868 1
F F18 4 0.2656 0.6072 0.8708 1
F F19 4 0.3146 0.7418 0.5361 1
F F20 4 0.3460 0.5924 0.5118 1
F F21 4 0.3983 0.1752 0.8094 1
F F22 4 0.4503 0.7196 0.7689 1
F F23 4 0.4765 0.5708 0.7441 1
] | 1.521 | 0.165 | 0.3965 | 0.1354 |
MP | K6Sn3As5 | data_[K24Sn12As20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [10.8814]
_cell_length_b [15.0382]
_cell_length_c [11.1386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [K6Sn3As5]
_chemical_formula_sum '[K24 Sn12 As20]'
_cell_volume [1822.6787]
_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 0.2020 0.1485 0.7000 1
K K1 8 0.2079 0.1473 0.1049 1
K K2 4 0.0000 0.2196 0.4113 1
K K3 2 0.0000 0.0000 0.9006 1
K K4 2 0.0000 0.5000 0.4177 1
Sn Sn5 4 0.0000 0.3744 0.1193 1
Sn Sn6 4 0.0000 0.3977 0.7326 1
Sn Sn7 4 0.1690 0.0000 0.3958 1
As As8 8 0.1925 0.3558 0.5920 1
As As9 4 0.0000 0.2744 0.9106 1
As As10 4 0.1821 0.5000 0.1011 1
As As11 2 0.0000 0.0000 0.2175 1
As As12 2 0.0000 0.0000 0.5741 1
] | 0.702 | 0.0 | 0.2547 | 0.0 |
MP | Li7VO5F | data_[Li14V2O10F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5911]
_cell_length_b [5.5957]
_cell_length_c [10.7977]
_cell_angle_alpha [89.0003]
_cell_angle_beta [88.7164]
_cell_angle_gamma [60.3948]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li7VO5F]
_chemical_formula_sum '[Li14 V2 O10 F2]'
_cell_volume [293.6325]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0103 0.3423 0.2586 1
Li Li1 1 0.2682 0.6860 0.2667 1
Li Li2 1 0.3153 0.3443 0.9290 1
Li Li3 1 0.3472 0.3144 0.4099 1
Li Li4 1 0.3566 0.9823 0.7580 1
Li Li5 1 0.3697 0.0263 0.1282 1
Li Li6 1 0.3929 0.6297 0.6296 1
Li Li7 1 0.6128 0.3814 0.1281 1
Li Li8 1 0.6511 0.6696 0.4284 1
Li Li9 1 0.6708 0.6481 0.9086 1
Li Li10 1 0.7049 0.0009 0.2612 1
Li Li11 1 0.7065 0.2916 0.7696 1
Li Li12 1 0.9536 0.7321 0.7573 1
Li Li13 1 0.9926 0.3874 0.6274 1
V V14 1 0.0087 0.9811 0.9952 1
V V15 1 0.9835 0.0067 0.4954 1
O O16 1 0.0026 0.0251 0.1684 1
O O17 1 0.0269 0.0011 0.6686 1
O O18 1 0.3042 0.6844 0.4522 1
O O19 1 0.3128 0.0001 0.9488 1
O O20 1 0.3585 0.3174 0.2226 1
O O21 1 0.6773 0.6366 0.7216 1
O O22 1 0.6842 0.2995 0.9521 1
O O23 1 0.6991 0.9818 0.4405 1
O O24 1 0.9894 0.6955 0.9378 1
O O25 1 0.9953 0.3129 0.4479 1
F F26 1 0.3162 0.3570 0.7192 1
F F27 1 0.6361 0.6783 0.2188 1
] | 1.733 | 0.044 | 0.424 | 0.0492 |
MP | CsHSO3 | data_[Cs3H3S3O9]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [6.5025]
_cell_length_b [6.5025]
_cell_length_c [8.5746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CsHSO3]
_chemical_formula_sum '[Cs3 H3 S3 O9]'
_cell_volume [313.9821]
_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
[
Cs Cs0 3 0.0000 0.0000 0.9957 1
H H1 3 0.0000 0.0000 0.5974 1
S S2 3 0.0000 0.0000 0.4392 1
O O3 9 0.0811 0.5406 0.0598 1
] | 5.843 | 0.115 | 0.7124 | 0.1033 |
MP | CdH8C2NCl3 | data_[Cd4H32C8N4Cl12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.8950]
_cell_length_b [13.5036]
_cell_length_c [6.8210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9472]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CdH8C2NCl3]
_chemical_formula_sum '[Cd4 H32 C8 N4 Cl12]'
_cell_volume [809.3274]
_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
[
Cd Cd0 4 0.2992 0.2429 0.4834 1
H H1 4 0.0370 0.5835 0.3021 1
H H2 4 0.1441 0.5878 0.5480 1
H H3 4 0.1546 0.6883 0.3782 1
H H4 4 0.1786 0.5614 0.0166 1
H H5 4 0.2624 0.0175 0.8324 1
H H6 4 0.3071 0.6617 0.0973 1
H H7 4 0.3731 0.5790 0.4114 1
H H8 4 0.3802 0.5402 0.0656 1
C C9 4 0.1430 0.6080 0.3924 1
C C10 4 0.2857 0.5823 0.1090 1
N N11 4 0.2738 0.5586 0.3196 1
Cl Cl12 4 0.1052 0.1620 0.6950 1
Cl Cl13 4 0.3022 0.1009 0.2212 1
Cl Cl14 4 0.4942 0.6687 0.7086 1
] | 4.053 | 0.062 | 0.621 | 0.0643 |
MP | K2MgB12(H2O3)10 | data_[K2Mg1B12H20O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mg 1.3100 1.5000 0.8600
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6165]
_cell_length_b [7.8769]
_cell_length_c [10.9397]
_cell_angle_alpha [108.5522]
_cell_angle_beta [94.5627]
_cell_angle_gamma [91.8299]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [K2MgB12(H2O3)10]
_chemical_formula_sum '[K2 Mg1 B12 H20 O30]'
_cell_volume [619.1075]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 2 0.2631 0.6334 0.5979 1
Mg Mg1 1 0.0000 0.0000 0.0000 1
B B2 2 0.1149 0.5678 0.2922 1
B B3 2 0.1299 0.8952 0.3533 1
B B4 2 0.1668 0.6995 0.1156 1
B B5 2 0.3326 0.0153 0.2052 1
B B6 2 0.3576 0.1539 0.4438 1
B B7 2 0.4595 0.7589 0.0441 1
H H8 2 0.0207 0.3580 0.0392 1
H H9 2 0.1211 0.0515 0.5981 1
H H10 2 0.1249 0.3049 0.2635 1
H H11 2 0.1306 0.9768 0.7820 1
H H12 2 0.1930 0.2849 0.7616 1
H H13 2 0.2839 0.4658 0.8593 1
H H14 2 0.2849 0.1876 0.1033 1
H H15 2 0.3025 0.9701 0.8707 1
H H16 2 0.3870 0.4298 0.0569 1
H H17 2 0.3965 0.3076 0.6323 1
O O18 2 0.0294 0.7479 0.0337 1
O O19 2 0.0546 0.0656 0.6750 1
O O20 2 0.1012 0.4177 0.3313 1
O O21 2 0.1109 0.5531 0.1624 1
O O22 2 0.1337 0.7306 0.3875 1
O O23 2 0.1774 0.9246 0.8505 1
O O24 2 0.2100 0.1144 0.1419 1
O O25 2 0.2216 0.8668 0.2291 1
O O26 2 0.2246 0.0415 0.4587 1
O O27 2 0.2782 0.3860 0.7693 1
O O28 2 0.3244 0.6381 0.0439 1
O O29 2 0.4064 0.3000 0.0349 1
O O30 2 0.4194 0.1338 0.3258 1
O O31 2 0.4374 0.2940 0.5463 1
O O32 2 0.4666 0.9351 0.1180 1
] | 5.68 | 0.007 | 0.7052 | 0.0115 |
MP | Tm2MgS4 | data_[Tm8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.1477]
_cell_length_b [8.2620]
_cell_length_c [12.8633]
_cell_angle_alpha [99.3939]
_cell_angle_beta [95.5177]
_cell_angle_gamma [90.0193]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tm2MgS4]
_chemical_formula_sum '[Tm8 Mg4 S16]'
_cell_volume [745.8789]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tm Tm0 2 0.1355 0.7003 0.3046 1
Tm Tm1 2 0.2416 0.8732 0.9993 1
Tm Tm2 2 0.3670 0.0436 0.6939 1
Tm Tm3 2 0.3679 0.5548 0.6970 1
Mg Mg4 2 0.1334 0.2001 0.2994 1
Mg Mg5 2 0.2491 0.3768 0.0035 1
S S6 2 0.0962 0.6475 0.1042 1
S S7 2 0.1053 0.1536 0.1070 1
S S8 2 0.1733 0.7814 0.6280 1
S S9 2 0.1908 0.2820 0.6258 1
S S10 2 0.3054 0.9768 0.3710 1
S S11 2 0.3067 0.4586 0.3707 1
S S12 2 0.3966 0.1007 0.8950 1
S S13 2 0.4021 0.5948 0.8972 1
] | 2.665 | 0.199 | 0.5204 | 0.1555 |
MP | Ag3C(NO2)3 | data_[Ag6C2N6O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
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 [Pc]
_cell_length_a [5.3078]
_cell_length_b [11.7069]
_cell_length_c [7.5154]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Ag3C(NO2)3]
_chemical_formula_sum '[Ag6 C2 N6 O12]'
_cell_volume [392.7303]
_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
[
Ag Ag0 2 0.1750 0.1308 0.8763 1
Ag Ag1 2 0.4939 0.2507 0.4979 1
Ag Ag2 2 0.8297 0.3678 0.1275 1
C C3 2 0.1028 0.2538 0.4902 1
N N4 2 0.1744 0.4235 0.9168 1
N N5 2 0.8259 0.0762 0.0829 1
N N6 2 0.8970 0.2466 0.5087 1
O O7 2 0.0967 0.0518 0.1482 1
O O8 2 0.2994 0.3379 0.0405 1
O O9 2 0.3184 0.4825 0.8612 1
O O10 2 0.6820 0.0171 0.1384 1
O O11 2 0.7012 0.1621 0.9598 1
O O12 2 0.9035 0.4480 0.8515 1
] | 2.528 | 0.346 | 0.5081 | 0.2306 |
MP | Ba3In2P6(HO3)6 | data_[Ba18In12P36H36O108]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
In 1.7800 1.5500 0.9400
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 [R-3]
_cell_length_a [16.2448]
_cell_length_b [16.2448]
_cell_length_c [13.5517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba3In2P6(HO3)6]
_chemical_formula_sum '[Ba18 In12 P36 H36 O108]'
_cell_volume [3097.0959]
_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
[
Ba Ba0 18 0.0078 0.7480 0.9184 1
In In1 9 0.0000 0.5000 0.0000 1
In In2 3 0.0000 0.0000 0.0000 1
P P3 18 0.0160 0.8642 0.1791 1
P P4 18 0.0549 0.2520 0.5562 1
H H5 18 0.0334 0.1574 0.5736 1
H H6 18 0.0381 0.1045 0.7676 1
O O7 18 0.0144 0.4934 0.2780 1
O O8 18 0.0298 0.7376 0.4032 1
O O9 18 0.0502 0.2405 0.8442 1
O O10 18 0.0540 0.9254 0.0835 1
O O11 18 0.0555 0.2631 0.4429 1
O O12 18 0.1053 0.2110 0.2422 1
] | 4.712 | 0.0 | 0.6583 | 0.0 |
MP | Li4Mn2Co5O12 | data_[Li8Mn4Co10O24]
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
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [5.0074]
_cell_length_b [8.8629]
_cell_length_c [9.8653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Li4Mn2Co5O12]
_chemical_formula_sum '[Li8 Mn4 Co10 O24]'
_cell_volume [429.7719]
_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 0.0012 0.4128 0.2605 1
Li Li1 2 0.2416 0.5803 0.5045 1
Li Li2 2 0.4923 0.5752 0.2628 1
Li Li3 2 0.4933 0.4247 0.7385 1
Mn Mn4 2 0.2485 0.7501 0.9983 1
Mn Mn5 2 0.2491 0.2468 0.4972 1
Co Co6 2 0.0049 0.7501 0.2587 1
Co Co7 2 0.2455 0.0823 0.0012 1
Co Co8 2 0.2503 0.9191 0.4976 1
Co Co9 2 0.2567 0.4196 0.9966 1
Co Co10 2 0.4928 0.7366 0.7392 1
O O11 2 0.1149 0.3983 0.6100 1
O O12 2 0.1214 0.2647 0.1134 1
O O13 2 0.1261 0.7677 0.6094 1
O O14 2 0.1303 0.8999 0.1122 1
O O15 2 0.1399 0.5943 0.1163 1
O O16 2 0.1453 0.0882 0.6128 1
O O17 2 0.3670 0.5883 0.8893 1
O O18 2 0.3696 0.0887 0.3888 1
O O19 2 0.3712 0.9010 0.8811 1
O O20 2 0.3797 0.7640 0.3859 1
O O21 2 0.3833 0.2559 0.8835 1
O O22 2 0.3852 0.4031 0.3868 1
] | 0.488 | 0.078 | 0.2018 | 0.0768 |
MP | KU(SeO4)2 | data_[K4U4Se8O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
U 1.3800 1.7500 0.9913
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.0502]
_cell_length_b [10.2402]
_cell_length_c [12.8563]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.7231]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KU(SeO4)2]
_chemical_formula_sum '[K4 U4 Se8 O32]'
_cell_volume [902.9825]
_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 0.2820 0.0512 0.0587 1
U U1 4 0.1902 0.7032 0.8098 1
Se Se2 4 0.2045 0.0406 0.6969 1
Se Se3 4 0.2812 0.1298 0.4002 1
O O4 4 0.0886 0.1912 0.3847 1
O O5 4 0.1093 0.0935 0.7691 1
O O6 4 0.1730 0.5939 0.6887 1
O O7 4 0.1826 0.6947 0.4223 1
O O8 4 0.2946 0.5268 0.9580 1
O O9 4 0.3102 0.6078 0.2700 1
O O10 4 0.3854 0.1404 0.7455 1
O O11 4 0.4715 0.2120 0.5453 1
] | 0.064 | 0.069 | 0.0457 | 0.0698 |
MP | LiNdSe2 | data_[Li4Nd4Se8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Nd 1.1400 1.8500 1.2765
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.8782]
_cell_length_b [5.8782]
_cell_length_c [11.8194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiNdSe2]
_chemical_formula_sum '[Li4 Nd4 Se8]'
_cell_volume [408.4029]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.5000 1
Nd Nd1 4 0.0000 0.0000 0.0000 1
Se Se2 8 0.0000 0.0000 0.2500 1
] | 1.587 | 0.002 | 0.4054 | 0.0042 |
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