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 | Rb2CN2 | data_[Rb4C2N4]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1529]
_cell_length_b [6.0826]
_cell_length_c [6.1046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3938]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Rb2CN2]
_chemical_formula_sum '[Rb4 C2 N4]'
_cell_volume [215.5049]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.1778 0.0000 0.2890 1
C C1 2 0.0000 0.5000 0.0000 1
N N2 4 0.1504 0.5000 0.1964 1
] | 2.823 | 0.0 | 0.5339 | 0.0 |
MP | Li2AgF3 | data_[Li2Ag1F3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [2.9879]
_cell_length_b [2.9879]
_cell_length_c [8.2210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li2AgF3]
_chemical_formula_sum '[Li2 Ag1 F3]'
_cell_volume [63.5593]
_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 0.3333 0.6667 0.6416 1
Ag Ag1 1 0.0000 0.0000 0.0000 1
F F2 2 0.3333 0.6667 0.2231 1
F F3 1 0.0000 0.0000 0.5000 1
] | 2.054 | 0.036 | 0.4611 | 0.042 |
MP | Na2Ni3O7 | data_[Na4Ni6O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.0533]
_cell_length_b [7.0895]
_cell_length_c [7.0909]
_cell_angle_alpha [64.1857]
_cell_angle_beta [64.1179]
_cell_angle_gamma [64.4010]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Na2Ni3O7]
_chemical_formula_sum '[Na4 Ni6 O14]'
_cell_volume [274.0576]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0286 0.6340 0.8309 1
Na Na1 1 0.1349 0.2826 0.5631 1
Na Na2 1 0.1980 0.9515 0.3584 1
Na Na3 1 0.4225 0.2079 0.8691 1
Ni Ni4 1 0.0013 0.9983 0.0013 1
Ni Ni5 1 0.2883 0.5723 0.1444 1
Ni Ni6 1 0.4306 0.8525 0.7141 1
Ni Ni7 1 0.5769 0.1434 0.2837 1
Ni Ni8 1 0.7138 0.4293 0.8604 1
Ni Ni9 1 0.8519 0.7156 0.4280 1
O O10 1 0.1382 0.9440 0.7264 1
O O11 1 0.1435 0.6201 0.4227 1
O O12 1 0.2978 0.8721 0.0077 1
O O13 1 0.3052 0.2773 0.2287 1
O O14 1 0.4169 0.5589 0.8540 1
O O15 1 0.4738 0.1253 0.5773 1
O O16 1 0.5531 0.8536 0.4179 1
O O17 1 0.5797 0.4391 0.1579 1
O O18 1 0.7106 0.1329 0.9888 1
O O19 1 0.7279 0.7204 0.7228 1
O O20 1 0.7980 0.4463 0.5697 1
O O21 1 0.8704 0.0080 0.2933 1
O O22 1 0.9903 0.7031 0.1368 1
O O23 1 0.9938 0.2921 0.9015 1
] | 1.163 | 0.078 | 0.343 | 0.0768 |
MP | UTi22Fe18PbO76 | data_[U1Ti22Fe18Pb1O76]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.4480]
_cell_length_b [9.4598]
_cell_length_c [17.5795]
_cell_angle_alpha [97.0974]
_cell_angle_beta [101.3785]
_cell_angle_gamma [111.3054]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [UTi22Fe18PbO76]
_chemical_formula_sum '[U1 Ti22 Fe18 Pb1 O76]'
_cell_volume [1401.8781]
_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
[
U U0 1 0.5069 0.7534 0.2517 1
Ti Ti1 1 0.1540 0.8072 0.1538 1
Ti Ti2 1 0.1884 0.3383 0.6550 1
Ti Ti3 1 0.2781 0.7712 0.6428 1
Ti Ti4 1 0.2907 0.3105 0.1594 1
Ti Ti5 1 0.2993 0.2028 0.9197 1
Ti Ti6 1 0.3054 0.7151 0.4322 1
Ti Ti7 1 0.3384 0.5066 0.0385 1
Ti Ti8 1 0.3568 0.0258 0.5392 1
Ti Ti9 1 0.4680 0.1033 0.1691 1
Ti Ti10 1 0.4893 0.8901 0.8207 1
Ti Ti11 1 0.4901 0.6085 0.6711 1
Ti Ti12 1 0.5224 0.4075 0.3258 1
Ti Ti13 1 0.6232 0.4692 0.9605 1
Ti Ti14 1 0.6282 0.9740 0.4608 1
Ti Ti15 1 0.6662 0.7858 0.0698 1
Ti Ti16 1 0.6889 0.3064 0.5733 1
Ti Ti17 1 0.7038 0.2037 0.3395 1
Ti Ti18 1 0.7078 0.6824 0.8394 1
Ti Ti19 1 0.8549 0.1630 0.8593 1
Ti Ti20 1 0.8623 0.6665 0.3488 1
Ti Ti21 1 0.9251 0.3801 0.7393 1
Ti Ti22 1 0.9306 0.8746 0.2370 1
Fe Fe23 1 0.0100 0.9293 0.8582 1
Fe Fe24 1 0.0441 0.4363 0.3552 1
Fe Fe25 1 0.2097 0.0195 0.7239 1
Fe Fe26 1 0.3025 0.0485 0.3484 1
Fe Fe27 1 0.3052 0.5409 0.8469 1
Fe Fe28 1 0.3204 0.8545 0.9796 1
Fe Fe29 1 0.3366 0.3591 0.4816 1
Fe Fe30 1 0.6046 0.0716 0.6931 1
Fe Fe31 1 0.6438 0.1318 0.0104 1
Fe Fe32 1 0.6582 0.6367 0.5110 1
Fe Fe33 1 0.7028 0.4629 0.1517 1
Fe Fe34 1 0.8622 0.0548 0.6285 1
Fe Fe35 1 0.8715 0.1899 0.1786 1
Fe Fe36 1 0.8931 0.7021 0.6750 1
Fe Fe37 1 0.9370 0.7181 0.0011 1
Fe Fe38 1 0.9445 0.2365 0.4996 1
Fe Fe39 1 0.9781 0.8747 0.5368 1
Fe Fe40 1 0.9786 0.4180 0.0631 1
Pb Pb41 1 0.9925 0.0618 0.0263 1
O O42 1 0.0163 0.9010 0.7520 1
O O43 1 0.0623 0.1588 0.8899 1
O O44 1 0.0643 0.2770 0.1232 1
O O45 1 0.0742 0.6518 0.3801 1
O O46 1 0.0807 0.7907 0.6210 1
O O47 1 0.0840 0.6074 0.1465 1
O O48 1 0.0967 0.1147 0.6508 1
O O49 1 0.1423 0.4839 0.0099 1
O O50 1 0.1453 0.3983 0.7561 1
O O51 1 0.1465 0.8975 0.2598 1
O O52 1 0.1594 0.9893 0.5062 1
O O53 1 0.1611 0.8083 0.0442 1
O O54 1 0.1663 0.3110 0.5405 1
O O55 1 0.2239 0.9959 0.9314 1
O O56 1 0.2364 0.1878 0.3945 1
O O57 1 0.2406 0.6825 0.8922 1
O O58 1 0.2498 0.5046 0.4252 1
O O59 1 0.2521 0.5755 0.6471 1
O O60 1 0.2610 0.1006 0.1542 1
O O61 1 0.2949 0.2953 0.0429 1
O O62 1 0.2996 0.8628 0.7577 1
O O63 1 0.3011 0.7854 0.5340 1
O O64 1 0.3052 0.1733 0.8189 1
O O65 1 0.3268 0.3723 0.2672 1
O O66 1 0.3533 0.7049 0.3105 1
O O67 1 0.3761 0.0322 0.6508 1
O O68 1 0.3795 0.5466 0.1548 1
O O69 1 0.3825 0.4485 0.9318 1
O O70 1 0.3875 0.8878 0.1924 1
O O71 1 0.3910 0.9520 0.4304 1
O O72 1 0.3954 0.4040 0.6887 1
O O73 1 0.4586 0.7386 0.0382 1
O O74 1 0.4672 0.2410 0.5375 1
O O75 1 0.4745 0.0491 0.0691 1
O O76 1 0.4833 0.1787 0.3155 1
O O77 1 0.4876 0.6812 0.8140 1
O O78 1 0.4881 0.5596 0.5693 1
O O79 1 0.5041 0.9479 0.9267 1
O O80 1 0.5077 0.8286 0.6874 1
O O81 1 0.5194 0.4498 0.4293 1
O O82 1 0.5274 0.3309 0.1861 1
O O83 1 0.5313 0.2612 0.9650 1
O O84 1 0.5390 0.7657 0.4619 1
O O85 1 0.6123 0.5537 0.0724 1
O O86 1 0.6193 0.0459 0.5730 1
O O87 1 0.6194 0.6200 0.3112 1
O O88 1 0.6209 0.0838 0.8087 1
O O89 1 0.6283 0.4854 0.8583 1
O O90 1 0.6298 0.9720 0.3518 1
O O91 1 0.6757 0.8095 0.1916 1
O O92 1 0.6834 0.1413 0.2313 1
O O93 1 0.6980 0.2944 0.6809 1
O O94 1 0.7009 0.6559 0.7302 1
O O95 1 0.7166 0.2172 0.4687 1
O O96 1 0.7174 0.7252 0.9746 1
O O97 1 0.7467 0.4168 0.3427 1
O O98 1 0.7556 0.0085 0.0785 1
O O99 1 0.7617 0.5148 0.5791 1
O O100 1 0.7803 0.3116 0.1062 1
O O101 1 0.7923 0.9185 0.8556 1
O O102 1 0.8086 0.8231 0.5996 1
O O103 1 0.8339 0.6974 0.4564 1
O O104 1 0.8340 0.1113 0.7298 1
O O105 1 0.8361 0.5040 0.0015 1
O O106 1 0.8367 0.1980 0.9671 1
O O107 1 0.8412 0.6274 0.2348 1
O O108 1 0.8508 0.0162 0.5045 1
O O109 1 0.9073 0.3567 0.8403 1
O O110 1 0.9203 0.8662 0.3424 1
O O111 1 0.9243 0.7305 0.8900 1
O O112 1 0.9263 0.2893 0.6132 1
O O113 1 0.9270 0.2604 0.3902 1
O O114 1 0.9365 0.8146 0.1182 1
O O115 1 0.9565 0.0676 0.2319 1
O O116 1 0.9643 0.5725 0.7314 1
O O117 1 0.9792 0.3839 0.2513 1
] | 0.107 | 0.624 | 0.0678 | 0.3413 |
MP | SrTiN2 | data_[Sr2Ti2N4]
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
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.9016]
_cell_length_b [3.9016]
_cell_length_c [7.7609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SrTiN2]
_chemical_formula_sum '[Sr2 Ti2 N4]'
_cell_volume [118.1418]
_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 0.0000 0.5000 0.1616 1
Ti Ti1 2 0.0000 0.5000 0.5864 1
N N2 2 0.0000 0.0000 0.5000 1
N N3 2 0.0000 0.5000 0.8236 1
] | 0.793 | 0.0 | 0.2745 | 0.0 |
MP | TaN | data_[Ta50N50]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.7131]
_cell_length_b [10.7995]
_cell_length_c [10.8667]
_cell_angle_alpha [85.5801]
_cell_angle_beta [87.1984]
_cell_angle_gamma [88.6493]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TaN]
_chemical_formula_sum '[Ta50 N50]'
_cell_volume [1251.7424]
_cell_formula_units_Z [50]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ta Ta0 1 0.0011 0.1415 0.2677 1
Ta Ta1 1 0.0017 0.5450 0.8282 1
Ta Ta2 1 0.0506 0.2019 0.7742 1
Ta Ta3 1 0.0679 0.0482 0.5391 1
Ta Ta4 1 0.1242 0.7582 0.5888 1
Ta Ta5 1 0.1286 0.6376 0.3445 1
Ta Ta6 1 0.1551 0.4974 0.6123 1
Ta Ta7 1 0.1635 0.9430 0.7876 1
Ta Ta8 1 0.1658 0.4609 0.0229 1
Ta Ta9 1 0.1784 0.3880 0.2928 1
Ta Ta10 1 0.2055 0.1775 0.0102 1
Ta Ta11 1 0.2077 0.8986 0.2577 1
Ta Ta12 1 0.2370 0.7723 0.0052 1
Ta Ta13 1 0.2758 0.1862 0.5601 1
Ta Ta14 1 0.2819 0.1425 0.2906 1
Ta Ta15 1 0.3050 0.3302 0.7921 1
Ta Ta16 1 0.3209 0.6284 0.7772 1
Ta Ta17 1 0.3511 0.9170 0.5519 1
Ta Ta18 1 0.3788 0.6079 0.4697 1
Ta Ta19 1 0.3984 0.6092 0.1748 1
Ta Ta20 1 0.4081 0.0586 0.7892 1
Ta Ta21 1 0.4354 0.9630 0.0540 1
Ta Ta22 1 0.4549 0.8211 0.3137 1
Ta Ta23 1 0.4630 0.2355 0.0833 1
Ta Ta24 1 0.4764 0.3259 0.3497 1
Ta Ta25 1 0.4906 0.4895 0.9676 1
Ta Ta26 1 0.5022 0.4124 0.6006 1
Ta Ta27 1 0.5423 0.8359 0.8071 1
Ta Ta28 1 0.5475 0.0614 0.3110 1
Ta Ta29 1 0.5752 0.2653 0.8217 1
Ta Ta30 1 0.5830 0.1528 0.5593 1
Ta Ta31 1 0.6009 0.5975 0.7418 1
Ta Ta32 1 0.6316 0.8701 0.5091 1
Ta Ta33 1 0.6617 0.6163 0.2791 1
Ta Ta34 1 0.6948 0.6968 0.0151 1
Ta Ta35 1 0.7055 0.9983 0.9523 1
Ta Ta36 1 0.7148 0.2501 0.1913 1
Ta Ta37 1 0.7184 0.8859 0.2166 1
Ta Ta38 1 0.7224 0.3866 0.4218 1
Ta Ta39 1 0.7603 0.4447 0.9113 1
Ta Ta40 1 0.7943 0.3198 0.6735 1
Ta Ta41 1 0.8484 0.6182 0.4944 1
Ta Ta42 1 0.8529 0.7603 0.7216 1
Ta Ta43 1 0.8581 0.0292 0.7209 1
Ta Ta44 1 0.8936 0.8907 0.4004 1
Ta Ta45 1 0.9086 0.4557 0.2142 1
Ta Ta46 1 0.9604 0.2756 0.9988 1
Ta Ta47 1 0.9682 0.0050 0.0515 1
Ta Ta48 1 0.9686 0.3157 0.4638 1
Ta Ta49 1 0.9698 0.7260 0.0761 1
N N50 1 0.0072 0.8897 0.6847 1
N N51 1 0.0682 0.9746 0.3737 1
N N52 1 0.0756 0.4704 0.4451 1
N N53 1 0.0808 0.8832 0.9549 1
N N54 1 0.0809 0.6398 0.9594 1
N N55 1 0.0837 0.5324 0.1942 1
N N56 1 0.0910 0.3033 0.1396 1
N N57 1 0.1018 0.7763 0.1822 1
N N58 1 0.1378 0.2117 0.4056 1
N N59 1 0.1451 0.0584 0.1535 1
N N60 1 0.1697 0.3107 0.6590 1
N N61 1 0.1923 0.4867 0.8143 1
N N62 1 0.2224 0.1237 0.8333 1
N N63 1 0.2518 0.7799 0.4208 1
N N64 1 0.2806 0.8002 0.6908 1
N N65 1 0.3021 0.5352 0.3182 1
N N66 1 0.3204 0.3382 0.9877 1
N N67 1 0.3254 0.5984 0.9924 1
N N68 1 0.3458 0.3124 0.2195 1
N N69 1 0.3474 0.8951 0.8958 1
N N70 1 0.3574 0.7898 0.1507 1
N N71 1 0.3807 0.9879 0.2413 1
N N72 1 0.4137 0.1429 0.4326 1
N N73 1 0.4371 0.2310 0.6730 1
N N74 1 0.4625 0.4498 0.7864 1
N N75 1 0.4839 0.7567 0.4977 1
N N76 1 0.5166 0.9655 0.6489 1
N N77 1 0.5323 0.1039 0.9352 1
N N78 1 0.5452 0.4907 0.4154 1
N N79 1 0.5749 0.5750 0.1110 1
N N80 1 0.5776 0.8448 0.9944 1
N N81 1 0.6111 0.3321 0.9926 1
N N82 1 0.6416 0.2153 0.3774 1
N N83 1 0.6655 0.0761 0.1470 1
N N84 1 0.7013 0.1578 0.7043 1
N N85 1 0.7273 0.6850 0.6173 1
N N86 1 0.7313 0.8972 0.7988 1
N N87 1 0.7590 0.7513 0.3682 1
N N88 1 0.8056 0.9474 0.5546 1
N N89 1 0.8180 0.3766 0.0820 1
N N90 1 0.8238 0.6327 0.8743 1
N N91 1 0.8243 0.6211 0.1522 1
N N92 1 0.8244 0.8594 0.0419 1
N N93 1 0.8622 0.2808 0.3132 1
N N94 1 0.8769 0.1080 0.9120 1
N N95 1 0.8860 0.9940 0.2315 1
N N96 1 0.9180 0.3637 0.8155 1
N N97 1 0.9412 0.1827 0.6133 1
N N98 1 0.9887 0.6146 0.6461 1
N N99 1 0.9953 0.7340 0.4334 1
] | 0.03 | 0.463 | 0.0252 | 0.2811 |
MP | CuCClO | data_[Cu2C2Cl2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cu 1.9000 1.3500 0.8200
C 2.5500 0.7000 0.3000
Cl 3.1600 1.0000 0.7800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.6623]
_cell_length_b [8.3834]
_cell_length_c [5.0477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CuCClO]
_chemical_formula_sum '[Cu2 C2 Cl2 O2]'
_cell_volume [154.9759]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cu Cu0 2 0.0000 0.8576 0.0051 1
C C1 2 0.0000 0.6799 0.2068 1
Cl Cl2 2 0.0000 0.1115 0.2109 1
O O3 2 0.0000 0.5652 0.3326 1
] | 2.387 | 0.12 | 0.4949 | 0.1067 |
MP | RbFeO2 | data_[Rb4Fe4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_12_12]
_cell_length_a [5.9005]
_cell_length_b [5.9005]
_cell_length_c [8.2499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [92]
_chemical_formula_structural [RbFeO2]
_chemical_formula_sum '[Rb4 Fe4 O8]'
_cell_volume [287.2271]
_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 0.2228 0.2228 0.0000 1
Fe Fe1 4 0.2109 0.2109 0.5000 1
O O2 8 0.0925 0.7563 0.9278 1
] | 2.107 | 0.003 | 0.4667 | 0.0058 |
MP | VP2O7 | data_[V4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0767]
_cell_length_b [8.1498]
_cell_length_c [9.0174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [VP2O7]
_chemical_formula_sum '[V4 P8 O28]'
_cell_volume [472.6410]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 4 0.2328 0.0922 0.6120 1
P P1 4 0.0724 0.7371 0.2432 1
P P2 4 0.4540 0.7410 0.5375 1
O O3 4 0.0092 0.5866 0.1202 1
O O4 4 0.0930 0.2404 0.6836 1
O O5 4 0.1250 0.6117 0.6797 1
O O6 4 0.2630 0.6536 0.3949 1
O O7 4 0.3738 0.5990 0.0799 1
O O8 4 0.3783 0.2275 0.5256 1
O O9 4 0.4638 0.1128 0.8284 1
] | 1.331 | 0.106 | 0.3694 | 0.0971 |
MP | Ga(PbN)3 | data_[Ga2Pb6N6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Pb 2.3300 1.8000 1.1225
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [10.4654]
_cell_length_b [10.4654]
_cell_length_c [3.6367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Ga(PbN)3]
_chemical_formula_sum '[Ga2 Pb6 N6]'
_cell_volume [344.9396]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.3333 0.6667 0.2500 1
Pb Pb1 6 0.0253 0.3676 0.7500 1
N N2 6 0.1303 0.5315 0.2500 1
] | 0.139 | 0.32 | 0.0826 | 0.2184 |
MP | Ga2CoS4 | data_[Ga4Co2S8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Co 1.8800 1.3500 0.7683
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [5.2920]
_cell_length_b [5.2920]
_cell_length_c [10.5137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Ga2CoS4]
_chemical_formula_sum '[Ga4 Co2 S8]'
_cell_volume [294.4379]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.0000 0.0000 0.5000 1
Ga Ga1 2 0.0000 0.5000 0.7500 1
Co Co2 2 0.0000 0.0000 0.0000 1
S S3 8 0.2404 0.2519 0.1268 1
] | 0.324 | 0.074 | 0.1528 | 0.0737 |
MP | Rb2ZrFe(PO4)3 | data_[Rb8Zr4Fe4P12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zr 1.3300 1.5500 0.8600
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_13]
_cell_length_a [10.2545]
_cell_length_b [10.2545]
_cell_length_c [10.2545]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [Rb2ZrFe(PO4)3]
_chemical_formula_sum '[Rb8 Zr4 Fe4 P12 O48]'
_cell_volume [1078.3194]
_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 0.0706 0.0706 0.0706 1
Rb Rb1 4 0.2110 0.7110 0.7890 1
Zr Zr2 4 0.1427 0.3573 0.6427 1
Fe Fe3 4 0.0868 0.9132 0.4132 1
P P4 12 0.0385 0.7249 0.1320 1
O O5 12 0.0033 0.0824 0.3495 1
O O6 12 0.0208 0.8032 0.2588 1
O O7 12 0.0264 0.9517 0.7935 1
O O8 12 0.0828 0.1821 0.7321 1
] | 2.431 | 0.154 | 0.4991 | 0.1286 |
MP | Cs2LaN5O17 | data_[Cs8La4N20O68]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [18.8603]
_cell_length_b [9.1492]
_cell_length_c [10.7975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9711]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cs2LaN5O17]
_chemical_formula_sum '[Cs8 La4 N20 O68]'
_cell_volume [1727.8597]
_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 0.2461 0.3298 0.2930 1
La La1 4 0.0000 0.2404 0.7500 1
N N2 8 0.1061 0.0317 0.3579 1
N N3 8 0.1630 0.3663 0.9286 1
N N4 4 0.0000 0.4151 0.2500 1
O O5 8 0.0091 0.4883 0.3563 1
O O6 8 0.0461 0.2512 0.5512 1
O O7 8 0.0546 0.0004 0.9026 1
O O8 8 0.1119 0.0497 0.7652 1
O O9 8 0.1246 0.2896 0.9791 1
O O10 8 0.1398 0.3753 0.8008 1
O O11 8 0.1500 0.1373 0.4022 1
O O12 8 0.2221 0.4326 0.0004 1
O O13 4 0.0000 0.2801 0.2500 1
] | 0.246 | 0.155 | 0.1257 | 0.1293 |
MP | RbCdBr3 | data_[Rb4Cd4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Cd 1.6900 1.5500 1.0900
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.7377]
_cell_length_b [4.3134]
_cell_length_c [16.0741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [RbCdBr3]
_chemical_formula_sum '[Rb4 Cd4 Br12]'
_cell_volume [675.1538]
_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 0.0674 0.7500 0.3259 1
Cd Cd1 4 0.1641 0.2500 0.0552 1
Br Br2 4 0.0247 0.2500 0.9008 1
Br Br3 4 0.1712 0.2500 0.4956 1
Br Br4 4 0.2198 0.7500 0.7073 1
] | 2.754 | 0.0 | 0.5281 | 0.0 |
MP | Ba2Ca(BO2)6 | data_[Ba6Ca3B18O36]
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
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.2422]
_cell_length_b [7.2422]
_cell_length_c [18.1531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ba2Ca(BO2)6]
_chemical_formula_sum '[Ba6 Ca3 B18 O36]'
_cell_volume [824.5555]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 6 0.0000 0.0000 0.2058 1
Ca Ca1 3 0.0000 0.0000 0.0000 1
B B2 18 0.0468 0.8292 0.5839 1
O O3 18 0.0006 0.2497 0.0864 1
O O4 18 0.0448 0.8345 0.4146 1
] | 4.962 | 0.0 | 0.6712 | 0.0 |
MP | Li3Co2O5 | data_[Li12Co8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.5822]
_cell_length_b [2.9198]
_cell_length_c [9.7577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1927]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Co2O5]
_chemical_formula_sum '[Li12 Co8 O20]'
_cell_volume [352.8101]
_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 0.0963 0.0000 0.2999 1
Li Li1 4 0.1983 0.5000 0.0963 1
Li Li2 2 0.0000 0.0000 0.0000 1
Li Li3 2 0.0000 0.5000 0.5000 1
Co Co4 4 0.0940 0.5000 0.8074 1
Co Co5 4 0.1988 0.0000 0.6001 1
O O6 4 0.0367 0.5000 0.1562 1
O O7 4 0.0571 0.0000 0.6606 1
O O8 4 0.1462 0.0000 0.9365 1
O O9 4 0.1557 0.5000 0.4573 1
O O10 4 0.2373 0.5000 0.7461 1
] | 0.207 | 0.072 | 0.1109 | 0.0722 |
MP | Rb2AgBr3 | data_[Rb8Ag4Br12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ag 1.9300 1.6000 1.0867
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.8566]
_cell_length_b [4.7245]
_cell_length_c [19.1694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2AgBr3]
_chemical_formula_sum '[Rb8 Ag4 Br12]'
_cell_volume [892.6603]
_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 0.0780 0.2500 0.7128 1
Rb Rb1 4 0.2457 0.2500 0.4583 1
Ag Ag2 4 0.1279 0.2500 0.1342 1
Br Br3 4 0.0010 0.2500 0.9000 1
Br Br4 4 0.1229 0.7500 0.5723 1
Br Br5 4 0.1852 0.2500 0.2740 1
] | 2.667 | 0.0 | 0.5206 | 0.0 |
MP | Rb6Ti2O7 | data_[Rb12Ti4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [9.9302]
_cell_length_b [9.9302]
_cell_length_c [9.9617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [Rb6Ti2O7]
_chemical_formula_sum '[Rb12 Ti4 O14]'
_cell_volume [850.7017]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 6 0.0291 0.3625 0.3738 1
Rb Rb1 6 0.0371 0.3874 0.8727 1
Ti Ti2 2 0.3333 0.6667 0.1805 1
Ti Ti3 2 0.3333 0.6667 0.5664 1
O O4 6 0.1752 0.4786 0.1250 1
O O5 6 0.1760 0.4779 0.6217 1
O O6 2 0.3333 0.6667 0.3730 1
] | 2.179 | 0.031 | 0.4743 | 0.0374 |
MP | NaCe3GeS7 | data_[Na2Ce6Ge2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
Ge 2.0100 1.2500 0.7700
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.2850]
_cell_length_b [10.2850]
_cell_length_c [5.8641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [NaCe3GeS7]
_chemical_formula_sum '[Na2 Ce6 Ge2 S14]'
_cell_volume [537.2025]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.0000 0.0190 1
Ce Ce1 6 0.1275 0.7671 0.7487 1
Ge Ge2 2 0.3333 0.6667 0.1657 1
S S3 6 0.0916 0.8333 0.2716 1
S S4 6 0.1055 0.5195 0.0096 1
S S5 2 0.3333 0.6667 0.5437 1
] | 0.007 | 0.004 | 0.0079 | 0.0073 |
MP | LiFeF4 | data_[Li4Fe4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Fe 1.8300 1.4000 0.8525
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [6.4030]
_cell_length_b [6.4030]
_cell_length_c [6.8162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiFeF4]
_chemical_formula_sum '[Li4 Fe4 F16]'
_cell_volume [279.4505]
_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
Fe Fe1 4 0.0000 0.0000 0.0000 1
F F2 16 0.0000 0.2082 0.3085 1
] | 3.213 | 0.105 | 0.5646 | 0.0964 |
MP | Cs3IO | data_[Cs6I2O2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [8.3222]
_cell_length_b [8.3222]
_cell_length_c [7.3402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Cs3IO]
_chemical_formula_sum '[Cs6 I2 O2]'
_cell_volume [440.2657]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 6 0.1519 0.3039 0.2500 1
I I1 2 0.3333 0.6667 0.7500 1
O O2 2 0.0000 0.0000 0.0000 1
] | 1.529 | 0.0 | 0.3976 | 0.0 |
MP | LiVFeO4 | data_[Li4V4Fe4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.8573]
_cell_length_b [8.6868]
_cell_length_c [6.3790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiVFeO4]
_chemical_formula_sum '[Li4 V4 Fe4 O16]'
_cell_volume [324.5755]
_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 0.1635 0.2500 1
V V1 4 0.0000 0.1468 0.7500 1
Fe Fe2 4 0.0000 0.5000 0.0000 1
O O3 8 0.0000 0.2615 0.5284 1
O O4 8 0.2370 0.0208 0.7500 1
] | 2.223 | 0.015 | 0.4788 | 0.021 |
MP | Sr7IrN6 | data_[Sr28Ir4N24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ir 2.2000 1.3500 0.7650
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [11.9257]
_cell_length_b [6.7087]
_cell_length_c [14.1515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Sr7IrN6]
_chemical_formula_sum '[Sr28 Ir4 N24]'
_cell_volume [1132.2026]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 8 0.0359 0.2688 0.4827 1
Sr Sr1 8 0.2111 0.1072 0.8827 1
Sr Sr2 8 0.2152 0.1300 0.1268 1
Sr Sr3 4 0.0000 0.4295 0.7500 1
Ir Ir4 4 0.0000 0.0782 0.2500 1
N N5 8 0.0248 0.0857 0.6376 1
N N6 8 0.1236 0.2448 0.2968 1
N N7 8 0.1691 0.4042 0.0081 1
] | 0.09 | 0.13 | 0.0594 | 0.1133 |
MP | LiVP3(H7O8)2 | data_[Li2V2P6H28O32]
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
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 [P1]
_cell_length_a [7.5497]
_cell_length_b [9.0670]
_cell_length_c [10.9229]
_cell_angle_alpha [71.9836]
_cell_angle_beta [80.0524]
_cell_angle_gamma [71.1792]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVP3(H7O8)2]
_chemical_formula_sum '[Li2 V2 P6 H28 O32]'
_cell_volume [670.8127]
_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 0.0088 0.4882 0.4928 1
Li Li1 1 0.5932 0.3606 0.3900 1
V V2 1 0.0005 0.9991 0.9998 1
V V3 1 0.4156 0.6286 0.5961 1
P P4 1 0.0444 0.5329 0.7883 1
P P5 1 0.1516 0.1351 0.2004 1
P P6 1 0.2938 0.2289 0.9288 1
P P7 1 0.7055 0.7696 0.0733 1
P P8 1 0.8463 0.8645 0.8013 1
P P9 1 0.9593 0.4703 0.2121 1
H H10 1 0.0444 0.8256 0.3155 1
H H11 1 0.0880 0.6633 0.2774 1
H H12 1 0.1986 0.6732 0.0697 1
H H13 1 0.2229 0.9495 0.4724 1
H H14 1 0.2600 0.9379 0.6126 1
H H15 1 0.2814 0.2749 0.3898 1
H H16 1 0.2944 0.6553 0.3755 1
H H17 1 0.3004 0.0777 0.7493 1
H H18 1 0.3208 0.2331 0.5330 1
H H19 1 0.3403 0.7736 0.0580 1
H H20 1 0.3746 0.6876 0.8583 1
H H21 1 0.4147 0.4011 0.1825 1
H H22 1 0.4861 0.6881 0.3135 1
H H23 1 0.4921 0.9972 0.6784 1
H H24 1 0.5084 0.0020 0.3222 1
H H25 1 0.5183 0.3100 0.7014 1
H H26 1 0.5845 0.5984 0.8167 1
H H27 1 0.6217 0.3123 0.1391 1
H H28 1 0.6604 0.2255 0.9416 1
H H29 1 0.6754 0.7738 0.4639 1
H H30 1 0.6997 0.9200 0.2518 1
H H31 1 0.7012 0.3460 0.6228 1
H H32 1 0.7148 0.7291 0.6096 1
H H33 1 0.7431 0.0674 0.3872 1
H H34 1 0.7792 0.0493 0.5266 1
H H35 1 0.8024 0.3257 0.9303 1
H H36 1 0.9112 0.3357 0.7225 1
H H37 1 0.9547 0.1747 0.6828 1
O O38 1 0.0160 0.6981 0.8254 1
O O39 1 0.0710 0.0142 0.1788 1
O O40 1 0.0741 0.7072 0.3523 1
O O41 1 0.1440 0.5118 0.1885 1
O O42 1 0.1598 0.5380 0.6602 1
O O43 1 0.1668 0.4150 0.9077 1
O O44 1 0.1875 0.1358 0.8914 1
O O45 1 0.2339 0.8752 0.5608 1
O O46 1 0.2352 0.7709 0.0144 1
O O47 1 0.2464 0.0964 0.3210 1
O O48 1 0.2936 0.3255 0.4542 1
O O49 1 0.3076 0.1786 0.0819 1
O O50 1 0.3575 0.0524 0.6667 1
O O51 1 0.4291 0.6282 0.3940 1
O O52 1 0.4540 0.6340 0.7939 1
O O53 1 0.4876 0.2200 0.8651 1
O O54 1 0.5120 0.7784 0.1374 1
O O55 1 0.5454 0.3644 0.2048 1
O O56 1 0.5619 0.3768 0.6182 1
O O57 1 0.6412 0.9406 0.3357 1
O O58 1 0.6859 0.6843 0.5466 1
O O59 1 0.6913 0.8209 0.9193 1
O O60 1 0.7537 0.8973 0.6807 1
O O61 1 0.7672 0.2274 0.9837 1
O O62 1 0.7694 0.1272 0.4404 1
O O63 1 0.8120 0.8644 0.1086 1
O O64 1 0.8333 0.5847 0.0925 1
O O65 1 0.8511 0.4712 0.3403 1
O O66 1 0.8617 0.4924 0.8035 1
O O67 1 0.9247 0.2932 0.6470 1
O O68 1 0.9267 0.9869 0.8200 1
O O69 1 0.9857 0.3027 0.1777 1
] | 2.574 | 0.038 | 0.5123 | 0.0438 |
MP | Li2CuPO4 | data_[Li8Cu4P4O16]
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 [P1]
_cell_length_a [5.3854]
_cell_length_b [6.2191]
_cell_length_c [10.0941]
_cell_angle_alpha [89.6378]
_cell_angle_beta [89.8696]
_cell_angle_gamma [89.2914]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li2CuPO4]
_chemical_formula_sum '[Li8 Cu4 P4 O16]'
_cell_volume [338.0407]
_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 0.1521 0.9990 0.2522 1
Li Li1 1 0.1584 0.0002 0.7552 1
Li Li2 1 0.3276 0.2508 0.5019 1
Li Li3 1 0.3298 0.2444 0.0017 1
Li Li4 1 0.6697 0.2475 0.2512 1
Li Li5 1 0.6739 0.2581 0.7550 1
Li Li6 1 0.6776 0.7471 0.7579 1
Li Li7 1 0.8472 0.4993 0.0034 1
Cu Cu8 1 0.3352 0.7608 0.0006 1
Cu Cu9 1 0.3437 0.7420 0.4969 1
Cu Cu10 1 0.6567 0.7438 0.2599 1
Cu Cu11 1 0.8050 0.5089 0.4992 1
P P12 1 0.1729 0.4887 0.2464 1
P P13 1 0.1769 0.4957 0.7535 1
P P14 1 0.8264 0.0055 0.9979 1
P P15 1 0.8314 0.0094 0.5056 1
O O16 1 0.0969 0.0126 0.0533 1
O O17 1 0.1026 0.0150 0.5568 1
O O18 1 0.1775 0.4874 0.0929 1
O O19 1 0.1798 0.4885 0.5992 1
O O20 1 0.2872 0.7054 0.2951 1
O O21 1 0.3144 0.7049 0.7964 1
O O22 1 0.3164 0.2922 0.8076 1
O O23 1 0.3171 0.2902 0.3025 1
O O24 1 0.6801 0.2082 0.5571 1
O O25 1 0.6821 0.2052 0.0517 1
O O26 1 0.7016 0.8061 0.5651 1
O O27 1 0.7051 0.7909 0.0470 1
O O28 1 0.8256 0.0058 0.8440 1
O O29 1 0.8276 0.0066 0.3512 1
O O30 1 0.8975 0.4804 0.2939 1
O O31 1 0.9041 0.4995 0.8053 1
] | 1.199 | 0.061 | 0.3489 | 0.0635 |
MP | SmCoC2 | data_[Sm2Co2C4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sm 1.1700 1.8500 1.2290
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.7083]
_cell_length_b [4.5255]
_cell_length_c [6.0465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [SmCoC2]
_chemical_formula_sum '[Sm2 Co2 C4]'
_cell_volume [101.4718]
_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 2 0.0000 0.0000 0.9983 1
Co Co1 2 0.5000 0.0000 0.6117 1
C C2 4 0.5000 0.1524 0.3025 1
] | 0.003 | 0.016 | 0.004 | 0.0221 |
MP | Li2AgF4 | data_[Li36Ag18F72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ag 1.9300 1.6000 1.0867
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.2098]
_cell_length_b [14.2098]
_cell_length_c [10.6894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li2AgF4]
_chemical_formula_sum '[Li36 Ag18 F72]'
_cell_volume [1869.2099]
_cell_formula_units_Z [18]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 18 0.0193 0.7940 0.0796 1
Li Li1 18 0.0336 0.8059 0.4167 1
Ag Ag2 18 0.0722 0.8588 0.7447 1
F F3 18 0.0030 0.3126 0.2581 1
F F4 18 0.0335 0.8628 0.2476 1
F F5 18 0.1016 0.8730 0.9420 1
F F6 18 0.1044 0.5504 0.2173 1
] | 0.562 | 0.053 | 0.2213 | 0.0569 |
MP | NaCu(PO3)4 | data_[Na4Cu4P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.4620]
_cell_length_b [13.1041]
_cell_length_c [8.0139]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NaCu(PO3)4]
_chemical_formula_sum '[Na4 Cu4 P16 O48]'
_cell_volume [989.3968]
_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 0.3339 0.1441 0.8038 1
Cu Cu1 4 0.4940 0.3626 0.2436 1
P P2 4 0.0997 0.3467 0.6250 1
P P3 4 0.1370 0.0762 0.1750 1
P P4 4 0.3641 0.4242 0.8221 1
P P5 4 0.3993 0.1554 0.3789 1
O O6 4 0.0015 0.3994 0.7552 1
O O7 4 0.0455 0.3626 0.4494 1
O O8 4 0.1152 0.0404 0.6599 1
O O9 4 0.1290 0.2355 0.6871 1
O O10 4 0.1750 0.1258 0.0190 1
O O11 4 0.2469 0.4067 0.6657 1
O O12 4 0.2538 0.0922 0.3311 1
O O13 4 0.3323 0.3694 0.9761 1
O O14 4 0.3696 0.2653 0.3156 1
O O15 4 0.3887 0.4608 0.3466 1
O O16 4 0.4427 0.1375 0.5575 1
O O17 4 0.4997 0.3739 0.7443 1
] | 0.709 | 0.006 | 0.2563 | 0.0101 |
MP | Tm2MgSe4 | data_[Tm8Mg4Se16]
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
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [13.0341]
_cell_length_b [3.9677]
_cell_length_c [13.8738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Tm2MgSe4]
_chemical_formula_sum '[Tm8 Mg4 Se16]'
_cell_volume [717.4812]
_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 4 0.1138 0.2500 0.9243 1
Tm Tm1 4 0.1442 0.2500 0.2979 1
Mg Mg2 4 0.1159 0.7500 0.5576 1
Se Se3 4 0.0152 0.7500 0.3859 1
Se Se4 4 0.0310 0.2500 0.1192 1
Se Se5 4 0.2193 0.2500 0.7480 1
Se Se6 4 0.2433 0.2500 0.4848 1
] | 1.578 | 0.071 | 0.4042 | 0.0714 |
MP | CsEr(MoO4)2 | data_[Cs2Er2Mo4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Er 1.2400 1.7500 1.0300
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pccm]
_cell_length_a [5.0883]
_cell_length_b [9.6282]
_cell_length_c [8.1058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [49]
_chemical_formula_structural [CsEr(MoO4)2]
_chemical_formula_sum '[Cs2 Er2 Mo4 O16]'
_cell_volume [397.1112]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.0000 0.5000 0.2500 1
Er Er1 2 0.0000 0.0000 0.2500 1
Mo Mo2 4 0.4772 0.1940 0.5000 1
O O3 8 0.2578 0.1845 0.3243 1
O O4 4 0.2474 0.0656 0.0000 1
O O5 4 0.3864 0.3611 0.0000 1
] | 3.574 | 0.03 | 0.5903 | 0.0364 |
MP | Ba7B4Se13 | data_[Ba28B16Se52]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.6704]
_cell_length_b [25.5467]
_cell_length_c [10.6630]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0215]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba7B4Se13]
_chemical_formula_sum '[Ba28 B16 Se52]'
_cell_volume [2906.6757]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.1068 0.1711 0.5278 1
Ba Ba1 8 0.2221 0.3267 0.8566 1
Ba Ba2 4 0.0000 0.0038 0.2500 1
Ba Ba3 4 0.0000 0.3323 0.2500 1
Ba Ba4 4 0.0000 0.4961 0.7500 1
B B5 8 0.0996 0.3834 0.5683 1
B B6 8 0.1796 0.1124 0.8505 1
Se Se7 8 0.0482 0.5814 0.5007 1
Se Se8 8 0.0965 0.0754 0.9895 1
Se Se9 8 0.0976 0.3054 0.5627 1
Se Se10 8 0.1859 0.1905 0.8471 1
Se Se11 8 0.2382 0.4207 0.6508 1
Se Se12 8 0.2450 0.0765 0.7019 1
Se Se13 4 0.0000 0.2058 0.2500 1
] | 2.186 | 0.0 | 0.475 | 0.0 |
MP | MgSnO3 | data_[Mg1Sn1O3]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3m]
_cell_length_a [4.0252]
_cell_length_b [4.0252]
_cell_length_c [4.0252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [221]
_chemical_formula_structural [MgSnO3]
_chemical_formula_sum '[Mg1 Sn1 O3]'
_cell_volume [65.2189]
_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
Sn Sn1 1 0.5000 0.5000 0.5000 1
O O2 3 0.0000 0.5000 0.5000 1
] | 1.308 | 0.63 | 0.3659 | 0.3433 |
MP | CeSe2 | data_[Ce8Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C222_1]
_cell_length_a [12.7142]
_cell_length_b [14.4095]
_cell_length_c [7.9354]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [20]
_chemical_formula_structural [CeSe2]
_chemical_formula_sum '[Ce8 Se16]'
_cell_volume [1453.8108]
_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
[
Ce Ce0 8 0.1970 0.1523 0.1442 1
Se Se1 8 0.1848 0.2911 0.9120 1
Se Se2 4 0.0000 0.1053 0.2500 1
Se Se3 4 0.2131 0.5000 0.5000 1
] | 0.964 | 0.531 | 0.3083 | 0.3076 |
MP | Na2Ti9O19 | data_[Na4Ti18O38]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.2919]
_cell_length_b [3.8090]
_cell_length_c [15.7982]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2Ti9O19]
_chemical_formula_sum '[Na4 Ti18 O38]'
_cell_volume [715.3446]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.1772 0.5000 0.4916 1
Ti Ti1 4 0.0849 0.0000 0.2952 1
Ti Ti2 4 0.1081 0.0000 0.8817 1
Ti Ti3 4 0.1873 0.0000 0.1175 1
Ti Ti4 4 0.2117 0.0000 0.7068 1
Ti Ti5 2 0.0000 0.0000 0.5000 1
O O6 4 0.0491 0.0000 0.1534 1
O O7 4 0.0731 0.0000 0.7416 1
O O8 4 0.1004 0.0000 0.4149 1
O O9 4 0.1245 0.5000 0.2941 1
O O10 4 0.1263 0.0000 0.0024 1
O O11 4 0.1476 0.5000 0.8833 1
O O12 4 0.1516 0.0000 0.5896 1
O O13 4 0.2275 0.5000 0.1424 1
O O14 4 0.2494 0.0000 0.2690 1
O O15 2 0.0000 0.5000 0.5000 1
] | 2.195 | 0.035 | 0.4759 | 0.0411 |
MP | MnI2 | data_[Mn1I2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
I 2.6600 1.4000 1.2733
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.1644]
_cell_length_b [4.1644]
_cell_length_c [7.6487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MnI2]
_chemical_formula_sum '[Mn1 I2]'
_cell_volume [114.8721]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 1 0.0000 0.0000 0.0000 1
I I1 2 0.3333 0.6667 0.2156 1
] | 1.171 | 0.0 | 0.3444 | 0.0 |
MP | Ce(SeO3)2 | data_[Ce4Se8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1553]
_cell_length_b [10.8561]
_cell_length_c [8.7504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.4853]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ce(SeO3)2]
_chemical_formula_sum '[Ce4 Se8 O24]'
_cell_volume [553.4701]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 4 0.2484 0.5967 0.4879 1
Se Se1 4 0.1863 0.2148 0.9271 1
Se Se2 4 0.2838 0.5718 0.0694 1
O O3 4 0.0012 0.0991 0.9073 1
O O4 4 0.0534 0.2418 0.1981 1
O O5 4 0.1558 0.5882 0.1870 1
O O6 4 0.3859 0.1051 0.9583 1
O O7 4 0.4107 0.7156 0.1124 1
O O8 4 0.4779 0.5204 0.7864 1
] | 1.267 | 0.0 | 0.3596 | 0.0 |
MP | CsBa(BO2)3 | data_[Cs6Ba6B18O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P321]
_cell_length_a [12.6993]
_cell_length_b [12.6993]
_cell_length_c [7.6495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [150]
_chemical_formula_structural [CsBa(BO2)3]
_chemical_formula_sum '[Cs6 Ba6 B18 O36]'
_cell_volume [1068.3798]
_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
[
Cs Cs0 3 0.0000 0.3634 0.0000 1
Cs Cs1 3 0.0000 0.6953 0.0000 1
Ba Ba2 3 0.0000 0.3668 0.5000 1
Ba Ba3 3 0.0000 0.7022 0.5000 1
B B4 6 0.0425 0.1289 0.2835 1
B B5 6 0.2051 0.6247 0.2847 1
B B6 6 0.2663 0.7304 0.7144 1
O O7 6 0.0416 0.9172 0.7212 1
O O8 6 0.0860 0.5826 0.2955 1
O O9 6 0.0868 0.2480 0.2952 1
O O10 6 0.2066 0.6019 0.7199 1
O O11 6 0.2073 0.7921 0.7023 1
O O12 6 0.2499 0.5423 0.2797 1
] | 4.042 | 0.003 | 0.6203 | 0.0058 |
MP | LiMnF4 | data_[Li2Mn2F8]
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 [5.0761]
_cell_length_b [5.3278]
_cell_length_c [6.3304]
_cell_angle_alpha [65.4964]
_cell_angle_beta [72.8068]
_cell_angle_gamma [89.8507]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiMnF4]
_chemical_formula_sum '[Li2 Mn2 F8]'
_cell_volume [147.3979]
_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 0.2573 0.8630 0.9938 1
Mn Mn1 1 0.0000 0.0000 0.5000 1
Mn Mn2 1 0.5000 0.5000 0.5000 1
F F3 2 0.0016 0.9775 0.8027 1
F F4 2 0.1469 0.5753 0.6391 1
F F5 2 0.3567 0.2124 0.3574 1
F F6 2 0.4963 0.7735 0.1985 1
] | 2.26 | 0.042 | 0.4825 | 0.0474 |
MP | KZnAs | data_[K1Zn1As1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Zn 1.6500 1.3500 0.8800
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.2612]
_cell_length_b [4.2612]
_cell_length_c [5.2595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [KZnAs]
_chemical_formula_sum '[K1 Zn1 As1]'
_cell_volume [82.7052]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 1 0.0000 0.0000 0.0000 1
Zn Zn1 1 0.3333 0.6667 0.5000 1
As As2 1 0.6667 0.3333 0.5000 1
] | 0.199 | 0.009 | 0.1078 | 0.014 |
MP | Ti3VCu2(PO4)6 | data_[Ti9V3Cu6P18O72]
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
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 [R3]
_cell_length_a [8.6035]
_cell_length_b [8.6035]
_cell_length_c [21.0893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3VCu2(PO4)6]
_chemical_formula_sum '[Ti9 V3 Cu6 P18 O72]'
_cell_volume [1351.9022]
_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
[
Ti Ti0 3 0.0000 0.0000 0.1419 1
Ti Ti1 3 0.0000 0.0000 0.3581 1
Ti Ti2 3 0.0000 0.0000 0.6419 1
V V3 3 0.0000 0.0000 0.8576 1
Cu Cu4 3 0.0000 0.0000 0.0008 1
Cu Cu5 3 0.0000 0.0000 0.5000 1
P P6 9 0.0438 0.6683 0.9164 1
P P7 9 0.0449 0.3781 0.4170 1
O O8 9 0.0064 0.8157 0.1903 1
O O9 9 0.0066 0.1902 0.6905 1
O O10 9 0.0236 0.8365 0.9181 1
O O11 9 0.0241 0.1889 0.4182 1
O O12 9 0.1469 0.4730 0.4769 1
O O13 9 0.1496 0.6750 0.9761 1
O O14 9 0.1673 0.6894 0.2482 1
O O15 9 0.1684 0.4775 0.7483 1
] | 0.057 | 0.016 | 0.0417 | 0.0221 |
MP | Ba(TaN2)2 | data_[Ba12Ta24N48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Ta 1.5000 1.4500 0.8200
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pa-3]
_cell_length_a [11.3141]
_cell_length_b [11.3141]
_cell_length_c [11.3141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [205]
_chemical_formula_structural [Ba(TaN2)2]
_chemical_formula_sum '[Ba12 Ta24 N48]'
_cell_volume [1448.3069]
_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
[
Ba Ba0 8 0.1207 0.6207 0.8793 1
Ba Ba1 4 0.0000 0.0000 0.0000 1
Ta Ta2 24 0.1084 0.2065 0.3488 1
N N3 24 0.0165 0.0809 0.2707 1
N N4 24 0.1374 0.1417 0.7659 1
] | 2.658 | 0.0 | 0.5198 | 0.0 |
MP | K2Mn3V2(HO5)2 | data_[K4Mn6V4H4O20]
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
V 1.6300 1.3500 0.7775
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3298]
_cell_length_b [6.2601]
_cell_length_c [5.4693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Mn3V2(HO5)2]
_chemical_formula_sum '[K4 Mn6 V4 H4 O20]'
_cell_volume [506.4622]
_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 0.2373 0.0000 0.7974 1
Mn Mn1 4 0.0000 0.2637 0.0000 1
Mn Mn2 2 0.0000 0.0000 0.5000 1
V V3 4 0.1208 0.5000 0.5908 1
H H4 4 0.1390 0.0000 0.2585 1
O O5 8 0.0852 0.2677 0.7214 1
O O6 4 0.0724 0.0000 0.2182 1
O O7 4 0.0842 0.5000 0.2545 1
O O8 4 0.2369 0.5000 0.6790 1
] | 1.96 | 0.0 | 0.4507 | 0.0 |
MP | Mg3Al2(SiO4)3 | data_[Mg24Al16Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Al 1.6100 1.2500 0.6750
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [11.5712]
_cell_length_b [11.5712]
_cell_length_c [11.5712]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Mg3Al2(SiO4)3]
_chemical_formula_sum '[Mg24 Al16 Si24 O96]'
_cell_volume [1549.3109]
_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 24 0.0000 0.2500 0.1250 1
Al Al1 16 0.0000 0.0000 0.0000 1
Si Si2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0326 0.0502 0.6533 1
] | 5.118 | 0.039 | 0.679 | 0.0447 |
MP | Li2MnFe(PO4)2 | data_[Li4Mn2Fe2P4O16]
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
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 [4.7776]
_cell_length_b [6.1322]
_cell_length_c [10.5091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1691]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li2MnFe(PO4)2]
_chemical_formula_sum '[Li4 Mn2 Fe2 P4 O16]'
_cell_volume [307.8853]
_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 0.0000 0.0000 0.0000 1
Li Li1 2 0.5000 0.0000 0.5000 1
Mn Mn2 2 0.0243 0.2500 0.7191 1
Fe Fe3 2 0.4715 0.2500 0.2183 1
P P4 2 0.0912 0.7500 0.5944 1
P P5 2 0.4162 0.7500 0.0916 1
O O6 4 0.2271 0.5485 0.6634 1
O O7 4 0.2851 0.5478 0.1622 1
O O8 2 0.2103 0.7500 0.4566 1
O O9 2 0.2305 0.2500 0.4015 1
O O10 2 0.2621 0.2500 0.9053 1
O O11 2 0.2911 0.7500 0.9549 1
] | 3.984 | 0.001 | 0.6168 | 0.0024 |
MP | K4Gd2C3O9F4 | data_[K8Gd4C6O18F8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Gd 1.2000 1.8000 1.0750
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]
_cell_length_a [10.6496]
_cell_length_b [9.1162]
_cell_length_c [7.0611]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.3501]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [K4Gd2C3O9F4]
_chemical_formula_sum '[K8 Gd4 C6 O18 F8]'
_cell_volume [672.1166]
_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 0.1875 0.6847 0.8799 1
K K1 2 0.0000 0.1349 0.5000 1
K K2 2 0.0000 0.9989 0.0000 1
Gd Gd3 4 0.1442 0.4958 0.3559 1
C C4 4 0.1714 0.8215 0.3629 1
C C5 2 0.0000 0.3562 0.0000 1
O O6 4 0.0686 0.2864 0.1452 1
O O7 4 0.0986 0.7437 0.2302 1
O O8 4 0.1687 0.9623 0.3639 1
O O9 4 0.2495 0.7520 0.5002 1
O O10 2 0.0000 0.4980 0.0000 1
F F11 4 0.0776 0.4856 0.6495 1
F F12 4 0.1940 0.9993 0.8056 1
] | 2.703 | 0.012 | 0.5237 | 0.0176 |
MP | CdTeMoO6 | data_[Cd2Te2Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [5.3616]
_cell_length_b [5.3616]
_cell_length_c [9.3456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [CdTeMoO6]
_chemical_formula_sum '[Cd2 Te2 Mo2 O12]'
_cell_volume [268.6519]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 2 0.0000 0.0000 0.5000 1
Te Te1 2 0.0000 0.5000 0.2445 1
Mo Mo2 2 0.0000 0.5000 0.8136 1
O O3 4 0.1821 0.3179 0.9271 1
O O4 4 0.1920 0.6920 0.3777 1
O O5 4 0.2188 0.7188 0.7146 1
] | 3.189 | 0.0 | 0.5628 | 0.0 |
MP | DyTlO2 | data_[Dy3Tl3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Dy 1.2200 1.7500 1.1310
Tl 1.6200 1.9000 1.3325
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.5040]
_cell_length_b [3.5040]
_cell_length_c [19.5408]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [DyTlO2]
_chemical_formula_sum '[Dy3 Tl3 O6]'
_cell_volume [207.7838]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Dy Dy0 3 -0.0000 -0.0000 0.5000 1
Tl Tl1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.2237 1
] | 1.482 | 0.099 | 0.3912 | 0.0922 |
MP | Cs2Ni(PS3)2 | data_[Cs4Ni2P4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ni 1.9100 1.3500 0.7400
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.9456]
_cell_length_b [12.9380]
_cell_length_c [9.5694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.7987]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Cs2Ni(PS3)2]
_chemical_formula_sum '[Cs4 Ni2 P4 S12]'
_cell_volume [604.4665]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.2959 0.1719 0.5309 1
Ni Ni1 2 0.0000 0.0000 0.0000 1
P P2 4 0.3334 0.5380 0.3813 1
S S3 4 0.0246 0.0672 0.7682 1
S S4 4 0.2039 0.6544 0.4618 1
S S5 4 0.4716 0.0733 0.2299 1
] | 0.252 | 0.023 | 0.1279 | 0.0295 |
MP | Rb2MnV2O7 | data_[Rb8Mn4V8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [8.7582]
_cell_length_b [8.7582]
_cell_length_c [12.0591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Rb2MnV2O7]
_chemical_formula_sum '[Rb8 Mn4 V8 O28]'
_cell_volume [924.9996]
_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 0.1506 0.8494 0.5000 1
Rb Rb1 4 0.1796 0.8204 0.0000 1
Mn Mn2 4 0.0000 0.5000 0.2500 1
V V3 8 0.1391 0.1391 0.2161 1
O O4 16 0.0867 0.3165 0.1625 1
O O5 8 0.1402 0.1402 0.3555 1
O O6 4 0.0000 0.0000 0.1636 1
] | 2.601 | 0.0 | 0.5147 | 0.0 |
MP | Sn2N2O | data_[Sn16N16O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.8189]
_cell_length_b [8.8284]
_cell_length_c [8.8323]
_cell_angle_alpha [109.3963]
_cell_angle_beta [109.3191]
_cell_angle_gamma [109.2234]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Sn2N2O]
_chemical_formula_sum '[Sn16 N16 O8]'
_cell_volume [532.4386]
_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
[
Sn Sn0 1 0.0068 0.5048 0.0107 1
Sn Sn1 1 0.0333 0.7858 0.7498 1
Sn Sn2 1 0.2090 0.7354 0.4635 1
Sn Sn3 1 0.2528 0.0310 0.2803 1
Sn Sn4 1 0.2529 0.5329 0.7856 1
Sn Sn5 1 0.2953 0.2560 0.0311 1
Sn Sn6 1 0.4661 0.7155 0.2498 1
Sn Sn7 1 0.4885 0.9907 0.9907 1
Sn Sn8 1 0.5141 0.5046 0.5013 1
Sn Sn9 1 0.5374 0.2860 0.7522 1
Sn Sn10 1 0.7309 0.7570 0.9763 1
Sn Sn11 1 0.7369 0.9540 0.7055 1
Sn Sn12 1 0.7503 0.4725 0.2096 1
Sn Sn13 1 0.7789 0.2403 0.5295 1
Sn Sn14 1 0.9748 0.2241 0.2619 1
Sn Sn15 1 0.9905 0.9968 0.4903 1
N N16 1 0.0410 0.2785 0.5427 1
N N17 1 0.2254 0.4554 0.9912 1
N N18 1 0.2344 0.7751 0.2351 1
N N19 1 0.2601 0.7540 0.7267 1
N N20 1 0.2603 0.0022 0.0361 1
N N21 1 0.4575 0.7268 0.5084 1
N N22 1 0.5004 0.2229 0.9509 1
N N23 1 0.5158 0.7706 0.0387 1
N N24 1 0.5390 0.2627 0.5003 1
N N25 1 0.5457 0.5016 0.2697 1
N N26 1 0.7247 0.9626 0.4593 1
N N27 1 0.7718 0.5416 0.9964 1
N N28 1 0.7786 0.7383 0.7444 1
N N29 1 0.9587 0.7364 0.4625 1
N N30 1 0.9724 0.9711 0.2285 1
N N31 1 0.9961 0.4515 0.2326 1
O O32 1 0.0391 0.0529 0.7717 1
O O33 1 0.2371 0.2855 0.2774 1
O O34 1 0.2717 0.0475 0.5520 1
O O35 1 0.4477 0.4820 0.7173 1
O O36 1 0.7179 0.2198 0.2666 1
O O37 1 0.7369 0.0185 0.9612 1
O O38 1 0.7728 0.2245 0.7782 1
O O39 1 0.9762 0.5308 0.7640 1
] | 0.714 | 0.063 | 0.2574 | 0.0651 |
MP | Li14MgSi4 | data_[Li56Mg4Si16]
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
Si 1.9000 1.1000 0.5400
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [10.6541]
_cell_length_b [10.6541]
_cell_length_c [10.6314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Li14MgSi4]
_chemical_formula_sum '[Li56 Mg4 Si16]'
_cell_volume [1206.7563]
_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 16 0.0390 0.6277 0.5207 1
Li Li1 16 0.0994 0.8745 0.0865 1
Li Li2 16 0.1540 0.2162 0.4996 1
Li Li3 8 0.1253 0.2500 0.1250 1
Mg Mg4 4 0.0000 0.0000 0.5000 1
Si Si5 16 0.0427 0.7035 0.9184 1
] | 0.099 | 0.0 | 0.0639 | 0.0 |
MP | CaZrSi3H4O11 | data_[Ca4Zr4Si12H16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Zr 1.3300 1.5500 0.8600
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnna]
_cell_length_a [12.9197]
_cell_length_b [10.3130]
_cell_length_c [7.4164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [52]
_chemical_formula_structural [CaZrSi3H4O11]
_chemical_formula_sum '[Ca4 Zr4 Si12 H16 O44]'
_cell_volume [988.1687]
_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 0.0000 0.0000 0.5000 1
Zr Zr1 4 0.2500 0.0000 0.7425 1
Si Si2 8 0.1519 0.2476 0.0463 1
Si Si3 4 0.0545 0.7500 0.7500 1
H H4 8 0.0423 0.6220 0.3702 1
H H5 8 0.1294 0.5178 0.3581 1
O O6 8 0.0222 0.2363 0.0698 1
O O7 8 0.0773 0.5631 0.2855 1
O O8 8 0.1177 0.6181 0.7886 1
O O9 8 0.1655 0.1123 0.5506 1
O O10 8 0.1924 0.1205 0.9424 1
O O11 4 0.2010 0.2500 0.2500 1
] | 4.672 | 0.024 | 0.6562 | 0.0305 |
MP | Cs3LaO3 | data_[Cs12La4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
La 1.1000 1.9500 1.1720
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.2147]
_cell_length_b [13.2634]
_cell_length_c [7.8345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs3LaO3]
_chemical_formula_sum '[Cs12 La4 O12]'
_cell_volume [843.1222]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.2123 0.5000 1
Cs Cs1 4 0.0000 0.2580 0.0000 1
Cs Cs2 4 0.1456 0.5000 0.3515 1
La La3 4 0.1813 0.0000 0.1537 1
O O4 8 0.1863 0.3605 0.7312 1
O O5 4 0.1020 0.0000 0.8533 1
] | 1.742 | 0.037 | 0.4251 | 0.0429 |
MP | ErTlTe2 | data_[Er3Tl3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Er 1.2400 1.7500 1.0300
Tl 1.6200 1.9000 1.3325
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4400]
_cell_length_b [4.4400]
_cell_length_c [24.5824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ErTlTe2]
_chemical_formula_sum '[Er3 Tl3 Te6]'
_cell_volume [419.6806]
_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
[
Er Er0 3 0.0000 0.0000 0.0000 1
Tl Tl1 3 -0.0000 -0.0000 0.5000 1
Te Te2 6 0.0000 0.0000 0.2634 1
] | 0.821 | 0.0 | 0.2803 | 0.0 |
MP | Li2VF4 | data_[Li8V4F16]
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 [Imma]
_cell_length_a [6.0045]
_cell_length_b [6.2798]
_cell_length_c [8.5426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li2VF4]
_chemical_formula_sum '[Li8 V4 F16]'
_cell_volume [322.1172]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.2500 0.8658 1
Li Li1 4 0.2500 0.2500 0.2500 1
V V2 4 0.0000 0.0000 0.5000 1
F F3 8 0.0000 0.0181 0.2545 1
F F4 8 0.2377 0.2500 0.4967 1
] | 2.844 | 0.023 | 0.5356 | 0.0295 |
MP | CsB6H8O7 | data_[Cs4B24H32O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
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 [P2_1/c]
_cell_length_a [8.6059]
_cell_length_b [7.3872]
_cell_length_c [13.3118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.0111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsB6H8O7]
_chemical_formula_sum '[Cs4 B24 H32 O28]'
_cell_volume [841.6225]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.4498 0.2109 0.8049 1
B B1 4 0.0586 0.1779 0.0750 1
B B2 4 0.0693 0.5487 0.6226 1
B B3 4 0.0874 0.1749 0.9436 1
B B4 4 0.1082 0.6941 0.5201 1
B B5 4 0.1192 0.5565 0.4089 1
B B6 4 0.1977 0.0229 0.0323 1
H H7 4 0.0513 0.1372 0.6892 1
H H8 4 0.1362 0.0249 0.2691 1
H H9 4 0.1569 0.0620 0.4364 1
H H10 4 0.1668 0.5494 0.0760 1
H H11 4 0.1822 0.7077 0.2921 1
H H12 4 0.3818 0.6596 0.9457 1
H H13 4 0.4057 0.1574 0.0654 1
H H14 4 0.4452 0.0874 0.5321 1
O O15 4 0.1165 0.1663 0.6347 1
O O16 4 0.1229 0.5860 0.7281 1
O O17 4 0.1626 0.1743 0.3969 1
O O18 4 0.2021 0.6408 0.0285 1
O O19 4 0.2199 0.6015 0.3326 1
O O20 4 0.3624 0.0348 0.0616 1
O O21 4 0.4767 0.6255 0.9138 1
] | 2.008 | 0.281 | 0.456 | 0.1993 |
MP | SrC3O7 | data_[Sr4C12O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
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 [6.3823]
_cell_length_b [17.1068]
_cell_length_c [9.2892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.8233]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrC3O7]
_chemical_formula_sum '[Sr4 C12 O28]'
_cell_volume [790.1568]
_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 0.1469 0.5490 0.2544 1
C C1 4 0.0513 0.2221 0.6738 1
C C2 4 0.3934 0.7054 0.7533 1
C C3 4 0.4957 0.5218 0.0732 1
O O4 4 0.0166 0.1722 0.5737 1
O O5 4 0.0828 0.2273 0.2713 1
O O6 4 0.2736 0.5172 0.0466 1
O O7 4 0.2971 0.0579 0.2975 1
O O8 4 0.3167 0.6478 0.6644 1
O O9 4 0.4019 0.0551 0.9594 1
O O10 4 0.4693 0.7366 0.3407 1
] | 0.533 | 0.36 | 0.2138 | 0.237 |
MP | Y2Zr2O7 | data_[Y8Zr8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
Zr 1.3300 1.5500 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.8928]
_cell_length_b [5.5462]
_cell_length_c [13.8606]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4432]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Y2Zr2O7]
_chemical_formula_sum '[Y8 Zr8 O28]'
_cell_volume [600.1743]
_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
[
Y Y0 2 0.1375 0.8269 0.5592 1
Y Y1 2 0.2373 0.2793 0.9277 1
Y Y2 2 0.2867 0.7434 0.1340 1
Y Y3 2 0.3618 0.2592 0.3987 1
Zr Zr4 2 0.0268 0.2632 0.1186 1
Zr Zr5 2 0.0742 0.7650 0.3197 1
Zr Zr6 2 0.4107 0.2767 0.6731 1
Zr Zr7 2 0.4677 0.7651 0.8749 1
O O8 2 0.0040 0.4205 0.8255 1
O O9 2 0.0745 0.5508 0.0216 1
O O10 2 0.0775 0.0513 0.4169 1
O O11 2 0.1383 0.4666 0.2295 1
O O12 2 0.1540 0.5437 0.4343 1
O O13 2 0.1697 0.1343 0.6741 1
O O14 2 0.2220 0.8851 0.8833 1
O O15 2 0.2715 0.1355 0.0847 1
O O16 2 0.3235 0.9024 0.2985 1
O O17 2 0.3657 0.6108 0.6225 1
O O18 2 0.4153 0.4154 0.8268 1
O O19 2 0.4222 0.0762 0.5475 1
O O20 2 0.4396 0.5466 0.0232 1
O O21 2 0.4745 0.4746 0.2335 1
] | 4.069 | 0.064 | 0.622 | 0.0659 |
MP | MgO2 | data_[Mg4O8]
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 [P-1]
_cell_length_a [3.2442]
_cell_length_b [6.3540]
_cell_length_c [6.8360]
_cell_angle_alpha [88.4019]
_cell_angle_beta [77.5510]
_cell_angle_gamma [88.9050]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgO2]
_chemical_formula_sum '[Mg4 O8]'
_cell_volume [137.5347]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 2 0.0733 0.1757 0.7512 1
Mg Mg1 2 0.3492 0.6337 0.8655 1
O O2 2 0.1266 0.5361 0.1737 1
O O3 2 0.2963 0.8702 0.6451 1
O O4 2 0.3411 0.8221 0.4511 1
O O5 2 0.4859 0.8877 0.0411 1
] | 0.413 | 0.373 | 0.1805 | 0.2429 |
MP | BaLa4Ti4O15 | data_[Ba2La8Ti8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Ti 1.5400 1.4000 0.8517
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3c1]
_cell_length_a [5.6297]
_cell_length_b [5.6297]
_cell_length_c [22.2269]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [165]
_chemical_formula_structural [BaLa4Ti4O15]
_chemical_formula_sum '[Ba2 La8 Ti8 O30]'
_cell_volume [610.0635]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0000 0.0000 0.2500 1
La La1 4 0.3333 0.6667 0.0395 1
La La2 4 0.3333 0.6667 0.3584 1
Ti Ti3 4 0.0000 0.0000 0.0888 1
Ti Ti4 4 0.3333 0.6667 0.1976 1
O O5 12 0.1022 0.3399 0.9476 1
O O6 12 0.1125 0.3423 0.1468 1
O O7 6 0.0000 0.4799 0.7500 1
] | 2.605 | 0.043 | 0.5151 | 0.0483 |
MP | TiAlFeCo | data_[Ti4Al4Fe4Co4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Al 1.6100 1.2500 0.6750
Fe 1.8300 1.4000 0.8525
Co 1.8800 1.3500 0.7683
]
_symmetry_space_group_name_H-M [F-43m]
_cell_length_a [5.8097]
_cell_length_b [5.8097]
_cell_length_c [5.8097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [216]
_chemical_formula_structural [TiAlFeCo]
_chemical_formula_sum '[Ti4 Al4 Fe4 Co4]'
_cell_volume [196.0926]
_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
[
Ti Ti0 4 0.0000 0.0000 0.5000 1
Al Al1 4 0.0000 0.0000 0.0000 1
Fe Fe2 4 0.2500 0.2500 0.7500 1
Co Co3 4 0.2500 0.2500 0.2500 1
] | 0.125 | 0.0 | 0.0763 | 0.0 |
MP | Rb7NaZn2O6 | data_[Rb14Na2Zn4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Na 0.9300 1.8000 1.1600
Zn 1.6500 1.3500 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.2095]
_cell_length_b [9.5967]
_cell_length_c [11.4427]
_cell_angle_alpha [105.9476]
_cell_angle_beta [91.9962]
_cell_angle_gamma [108.7322]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Rb7NaZn2O6]
_chemical_formula_sum '[Rb14 Na2 Zn4 O12]'
_cell_volume [714.2886]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0286 0.8682 0.3653 1
Rb Rb1 2 0.0348 0.5164 0.1883 1
Rb Rb2 2 0.0475 0.3351 0.4073 1
Rb Rb3 2 0.2067 0.9291 0.9082 1
Rb Rb4 2 0.4364 0.6608 0.9809 1
Rb Rb5 2 0.4758 0.4842 0.6867 1
Rb Rb6 2 0.4885 0.1233 0.6836 1
Na Na7 2 0.3065 0.1146 0.2154 1
Zn Zn8 2 0.0928 0.2483 0.9410 1
Zn Zn9 2 0.4192 0.7457 0.5615 1
O O10 2 0.1855 0.2557 0.1051 1
O O11 2 0.1866 0.8265 0.1202 1
O O12 2 0.2290 0.6645 0.4164 1
O O13 2 0.2813 0.3193 0.8362 1
O O14 2 0.3003 0.1726 0.4445 1
O O15 2 0.3434 0.7513 0.7235 1
] | 1.571 | 0.0 | 0.4032 | 0.0 |
MP | KMoCl4O | data_[K8Mo8Cl32O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Mo 2.1600 1.4500 0.7750
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 [6.8823]
_cell_length_b [9.2999]
_cell_length_c [23.9006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3001]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KMoCl4O]
_chemical_formula_sum '[K8 Mo8 Cl32 O8]'
_cell_volume [1527.2231]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1908 0.7171 0.5341 1
K K1 4 0.2469 0.5151 0.7632 1
Mo Mo2 4 0.2257 0.1126 0.6213 1
Mo Mo3 4 0.2754 0.5182 0.3641 1
Cl Cl4 4 0.0471 0.1695 0.8405 1
Cl Cl5 4 0.1267 0.1443 0.0974 1
Cl Cl6 4 0.1558 0.6415 0.2816 1
Cl Cl7 4 0.2383 0.0701 0.5235 1
Cl Cl8 4 0.2704 0.0706 0.9580 1
Cl Cl9 4 0.3492 0.1981 0.7107 1
Cl Cl10 4 0.3674 0.7466 0.4054 1
Cl Cl11 4 0.4398 0.5894 0.1341 1
O O12 4 0.0095 0.0400 0.6372 1
O O13 4 0.4912 0.0464 0.8432 1
] | 2.803 | 0.022 | 0.5322 | 0.0285 |
MP | Sr3(SiAs2)2 | data_[Sr12Si8As16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Si 1.9000 1.1000 0.5400
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.2966]
_cell_length_b [17.0022]
_cell_length_c [7.4564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Sr3(SiAs2)2]
_chemical_formula_sum '[Sr12 Si8 As16]'
_cell_volume [993.9781]
_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 0.0589 0.7500 1
Sr Sr1 4 0.0000 0.1860 0.2500 1
Sr Sr2 4 0.0000 0.4354 0.2500 1
Si Si3 8 0.1511 0.3206 0.8442 1
As As4 8 0.2448 0.5666 0.2520 1
As As5 8 0.2474 0.1969 0.7821 1
] | 0.918 | 0.0 | 0.2996 | 0.0 |
MP | LiCr6P7O24 | data_[Li2Cr12P14O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.4389]
_cell_length_b [27.9212]
_cell_length_c [6.4812]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiCr6P7O24]
_chemical_formula_sum '[Li2 Cr12 P14 O48]'
_cell_volume [939.4994]
_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 0.0680 0.2500 0.4456 1
Cr Cr1 4 0.1407 0.6808 0.2835 1
Cr Cr2 4 0.1959 0.0968 0.0783 1
Cr Cr3 4 0.1979 0.5459 0.6930 1
P P4 4 0.2804 0.6694 0.8228 1
P P5 4 0.2992 0.1091 0.6110 1
P P6 4 0.3078 0.5276 0.2103 1
P P7 2 0.4520 0.2500 0.8929 1
O O8 4 0.0951 0.6672 0.9602 1
O O9 4 0.1304 0.0917 0.3864 1
O O10 4 0.1308 0.1215 0.7590 1
O O11 4 0.1318 0.5488 0.9959 1
O O12 4 0.1433 0.6924 0.6032 1
O O13 4 0.1668 0.5277 0.3805 1
O O14 4 0.4226 0.6230 0.8111 1
O O15 4 0.4226 0.0211 0.1812 1
O O16 4 0.4424 0.0613 0.7231 1
O O17 4 0.4838 0.1480 0.5992 1
O O18 4 0.4854 0.2057 0.0540 1
O O19 2 0.1727 0.2500 0.7569 1
O O20 2 0.3476 0.7500 0.2279 1
] | 2.38 | 0.022 | 0.4943 | 0.0285 |
MP | CoBr2 | data_[Co1Br2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7379]
_cell_length_b [3.7379]
_cell_length_c [6.9066]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CoBr2]
_chemical_formula_sum '[Co1 Br2]'
_cell_volume [83.5694]
_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
[
Co Co0 1 0.0000 0.0000 0.0000 1
Br Br1 2 0.3333 0.6667 0.2069 1
] | 0.107 | 0.0 | 0.0678 | 0.0 |
MP | TlBiTe2 | data_[Tl3Bi3Te6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
Te 2.1000 1.4000 1.2933
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5928]
_cell_length_b [4.5928]
_cell_length_c [24.0146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TlBiTe2]
_chemical_formula_sum '[Tl3 Bi3 Te6]'
_cell_volume [438.6979]
_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
[
Tl Tl0 3 -0.0000 -0.0000 0.5000 1
Bi Bi1 3 0.0000 0.0000 0.0000 1
Te Te2 6 0.0000 0.0000 0.2601 1
] | 0.468 | 0.0 | 0.1963 | 0.0 |
MP | PH3CS3 | data_[P4H12C4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.9065]
_cell_length_b [8.4401]
_cell_length_c [8.6043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH3CS3]
_chemical_formula_sum '[P4 H12 C4 S12]'
_cell_volume [605.1797]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.3426 0.5789 0.9423 1
H H1 4 0.1033 0.1622 0.8522 1
H H2 4 0.2807 0.2119 0.0244 1
H H3 4 0.2845 0.2112 0.8166 1
C C4 4 0.2118 0.2362 0.8933 1
S S5 4 0.1381 0.0618 0.3654 1
S S6 4 0.2760 0.7017 0.4194 1
S S7 4 0.4989 0.0012 0.6809 1
] | 2.151 | 0.021 | 0.4714 | 0.0275 |
MP | Li2AlVO4 | data_[Li4Al2V2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [6.3616]
_cell_length_b [5.5827]
_cell_length_c [4.9814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Li2AlVO4]
_chemical_formula_sum '[Li4 Al2 V2 O8]'
_cell_volume [176.9125]
_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 0.2495 0.1662 0.4907 1
Al Al1 2 0.0000 0.6712 0.4978 1
V V2 2 0.0000 0.3334 0.9908 1
O O3 4 0.2348 0.8203 0.3945 1
O O4 2 0.0000 0.3664 0.3834 1
O O5 2 0.0000 0.6583 0.8575 1
] | 2.328 | 0.096 | 0.4892 | 0.09 |
MP | Li10Ti2Mn3Ni3O16 | data_[Li10Ti2Mn3Ni3O16]
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
Mn 1.5500 1.4000 0.6483
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9511]
_cell_length_b [5.9795]
_cell_length_c [9.8607]
_cell_angle_alpha [90.3607]
_cell_angle_beta [91.2342]
_cell_angle_gamma [119.4656]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li10Ti2Mn3Ni3O16]
_chemical_formula_sum '[Li10 Ti2 Mn3 Ni3 O16]'
_cell_volume [305.3735]
_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 0.0041 0.0036 0.5289 1
Li Li1 1 0.0087 0.9995 0.0273 1
Li Li2 1 0.1942 0.4029 0.4697 1
Li Li3 1 0.1989 0.8097 0.4638 1
Li Li4 1 0.3276 0.6653 0.2462 1
Li Li5 1 0.4020 0.1991 0.9647 1
Li Li6 1 0.6142 0.8036 0.4583 1
Li Li7 1 0.6573 0.3320 0.7468 1
Li Li8 1 0.8061 0.6140 0.9564 1
Li Li9 1 0.8190 0.2014 0.9544 1
Ti Ti10 1 0.3247 0.6532 0.9820 1
Ti Ti11 1 0.6469 0.3208 0.4858 1
Mn Mn12 1 0.6580 0.8275 0.7264 1
Mn Mn13 1 0.8242 0.6550 0.2271 1
Mn Mn14 1 0.8315 0.1659 0.2276 1
Ni Ni15 1 0.1669 0.8308 0.7288 1
Ni Ni16 1 0.1669 0.3382 0.7277 1
Ni Ni17 1 0.3383 0.1680 0.2267 1
O O18 1 0.0225 0.5132 0.8555 1
O O19 1 0.1809 0.3479 0.0893 1
O O20 1 0.1961 0.8381 0.0903 1
O O21 1 0.3444 0.6758 0.6132 1
O O22 1 0.3476 0.1751 0.5974 1
O O23 1 0.4863 0.5020 0.8571 1
O O24 1 0.4933 0.4810 0.3597 1
O O25 1 0.4999 0.9783 0.8536 1
O O26 1 0.5047 0.0214 0.3615 1
O O27 1 0.6701 0.8132 0.0981 1
O O28 1 0.6748 0.3486 0.1090 1
O O29 1 0.8191 0.6657 0.5993 1
O O30 1 0.8371 0.1866 0.5892 1
O O31 1 0.9773 0.5042 0.3553 1
O O32 1 0.9821 0.9926 0.8335 1
O O33 1 0.9925 0.9747 0.3352 1
] | 0.429 | 0.097 | 0.1852 | 0.0907 |
MP | CeTh4O10 | data_[Ce2Th8O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Th 1.3000 1.8000 1.0800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [3.9537]
_cell_length_b [3.9537]
_cell_length_c [27.9414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [CeTh4O10]
_chemical_formula_sum '[Ce2 Th8 O20]'
_cell_volume [436.7634]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.0000 0.0000 0.0000 1
Th Th1 4 0.0000 0.0000 0.1996 1
Th Th2 4 0.0000 0.0000 0.4013 1
O O3 8 0.0000 0.5000 0.0487 1
O O4 8 0.0000 0.5000 0.1493 1
O O5 4 0.0000 0.5000 0.2500 1
] | 1.433 | 0.0 | 0.3843 | 0.0 |
MP | Tb4F15 | data_[Tb24F90]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [13.0829]
_cell_length_b [13.0829]
_cell_length_c [12.3810]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Tb4F15]
_chemical_formula_sum '[Tb24 F90]'
_cell_volume [1835.2438]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 18 0.0000 0.4333 0.2500 1
Tb Tb1 6 0.0000 0.0000 0.2500 1
F F2 36 0.0549 0.4726 0.6292 1
F F3 36 0.0796 0.1599 0.1473 1
F F4 18 0.0000 0.2885 0.7500 1
] | 0.0 | 0.037 | 0.0 | 0.0429 |
MP | NaCe(CO3)2 | data_[Na2Ce2C4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ce 1.1200 1.8500 1.0800
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [5.1995]
_cell_length_b [6.4493]
_cell_length_c [7.1993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [NaCe(CO3)2]
_chemical_formula_sum '[Na2 Ce2 C4 O12]'
_cell_volume [241.4183]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0000 0.4824 0.0280 1
Ce Ce1 2 0.5000 0.1304 0.3262 1
C C2 2 0.0000 0.0360 0.9983 1
C C3 2 0.5000 0.4192 0.7432 1
O O4 4 0.2191 0.1251 0.0342 1
O O5 4 0.2879 0.4843 0.2805 1
O O6 2 0.0000 0.1414 0.4154 1
O O7 2 0.5000 0.2366 0.6654 1
] | 0.284 | 0.0 | 0.1393 | 0.0 |
MP | K6Sb2H18S8O9 | data_[K12Sb4H36S16O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
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 [P2_1]
_cell_length_a [10.5442]
_cell_length_b [11.2721]
_cell_length_c [11.7863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3039]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [K6Sb2H18S8O9]
_chemical_formula_sum '[K12 Sb4 H36 S16 O18]'
_cell_volume [1394.8671]
_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 0.1132 0.2904 0.1126 1
K K1 2 0.1472 0.8710 0.1720 1
K K2 2 0.1916 0.9824 0.5785 1
K K3 2 0.4139 0.0406 0.8680 1
K K4 2 0.4154 0.5166 0.4062 1
K K5 2 0.4950 0.7117 0.8271 1
Sb Sb6 2 0.1734 0.6707 0.6079 1
Sb Sb7 2 0.3512 0.3470 0.6424 1
H H8 2 0.0898 0.5002 0.9187 1
H H9 2 0.1034 0.0559 0.9037 1
H H10 2 0.1211 0.2729 0.8296 1
H H11 2 0.1740 0.2117 0.3725 1
H H12 2 0.1937 0.7635 0.4933 1
H H13 2 0.2123 0.1891 0.6866 1
H H14 2 0.2177 0.3685 0.8726 1
H H15 2 0.2233 0.6683 0.9411 1
H H16 2 0.2259 0.8289 0.7696 1
H H17 2 0.2478 0.5313 0.2034 1
H H18 2 0.3019 0.3574 0.2740 1
H H19 2 0.3127 0.3198 0.3278 1
H H20 2 0.3200 0.6024 0.5939 1
H H21 2 0.3390 0.0101 0.0633 1
H H22 2 0.3630 0.6541 0.0994 1
H H23 2 0.3972 0.8954 0.2984 1
H H24 2 0.4056 0.9952 0.0897 1
H H25 2 0.4339 0.7781 0.0914 1
S S26 2 0.0774 0.3729 0.4400 1
S S27 2 0.0835 0.3683 0.6154 1
S S28 2 0.1090 0.5479 0.3901 1
S S29 2 0.1406 0.9408 0.9083 1
S S30 2 0.2292 0.1017 0.3487 1
S S31 2 0.3872 0.4231 0.8303 1
S S32 2 0.3992 0.7982 0.3659 1
S S33 2 0.4080 0.1425 0.4133 1
O O34 2 0.0720 0.5757 0.9582 1
O O35 2 0.1294 0.3348 0.8876 1
O O36 2 0.1421 0.6603 0.8921 1
O O37 2 0.2162 0.0958 0.2179 1
O O38 2 0.2807 0.7984 0.7122 1
O O39 2 0.3046 0.1755 0.6918 1
O O40 2 0.3359 0.5389 0.1839 1
O O41 2 0.3601 0.4252 0.1220 1
O O42 2 0.3922 0.7138 0.0451 1
] | 2.047 | 0.482 | 0.4603 | 0.2887 |
MP | CaLaMnMoO6 | data_[Ca2La2Mn2Mo2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.6098]
_cell_length_b [5.7746]
_cell_length_c [9.7721]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CaLaMnMoO6]
_chemical_formula_sum '[Ca2 La2 Mn2 Mo2 O12]'
_cell_volume [261.4808]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.2342 0.3054 0.7455 1
La La1 2 0.7655 0.1971 0.2564 1
Mn Mn2 2 0.0005 0.2524 0.0001 1
Mo Mo3 2 0.5017 0.2521 0.5011 1
O O4 2 0.1548 0.4427 0.4487 1
O O5 2 0.2697 0.0298 0.9452 1
O O6 2 0.3556 0.2899 0.2571 1
O O7 2 0.6386 0.2145 0.7421 1
O O8 2 0.7315 0.4683 0.0522 1
O O9 2 0.8478 0.0599 0.5516 1
] | 1.387 | 0.066 | 0.3777 | 0.0675 |
MP | Pm2MgSe4 | data_[Pm8Mg4Se16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pm 1.1300 1.8500 1.1100
Mg 1.3100 1.5000 0.8600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [8.7293]
_cell_length_b [8.7293]
_cell_length_c [9.1557]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Pm2MgSe4]
_chemical_formula_sum '[Pm8 Mg4 Se16]'
_cell_volume [697.6649]
_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
[
Pm Pm0 8 0.1319 0.2500 0.6250 1
Mg Mg1 4 0.0000 0.0000 0.0000 1
Se Se2 16 0.0676 0.1971 0.3097 1
] | 1.606 | 0.08 | 0.4079 | 0.0783 |
MP | Na2TlAs | data_[Na4Tl2As2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
As 2.1800 1.1500 0.6600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [12.2805]
_cell_length_b [13.2229]
_cell_length_c [18.8875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Na2TlAs]
_chemical_formula_sum '[Na4 Tl2 As2]'
_cell_volume [3067.0395]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2343 0.0000 0.0000 1
Tl Tl1 2 0.0000 0.5000 0.5000 1
As As2 2 0.0000 0.0000 0.0000 1
] | 0.016 | 1.184 | 0.0153 | 0.4997 |
MP | K2MnCl6 | data_[K8Mn4Cl24]
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
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [9.9046]
_cell_length_b [9.9046]
_cell_length_c [9.9046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2MnCl6]
_chemical_formula_sum '[K8 Mn4 Cl24]'
_cell_volume [971.6528]
_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
Mn Mn1 4 0.0000 0.0000 0.0000 1
Cl Cl2 24 0.0000 0.0000 0.2312 1
] | 1.1 | 0.0 | 0.3325 | 0.0 |
MP | Tm2S3 | data_[Tm8S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tm 1.2500 1.7500 1.0950
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.8992]
_cell_length_b [3.8865]
_cell_length_c [11.1548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8531]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tm2S3]
_chemical_formula_sum '[Tm8 S12]'
_cell_volume [447.1603]
_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 0.0679 0.2500 0.6683 1
Tm Tm1 2 0.1827 0.7500 0.0028 1
Tm Tm2 2 0.3394 0.2500 0.4164 1
Tm Tm3 2 0.4566 0.2500 0.8098 1
S S4 2 0.0228 0.2500 0.8868 1
S S5 2 0.1020 0.2500 0.4364 1
S S6 2 0.2462 0.7500 0.7769 1
S S7 2 0.3089 0.7500 0.2504 1
S S8 2 0.3898 0.2500 0.0369 1
S S9 2 0.4183 0.7500 0.5983 1
] | 1.183 | 0.022 | 0.3463 | 0.0285 |
MP | Rb2Zn2(MoO4)3 | data_[Rb8Zn8Mo12O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Zn 1.6500 1.3500 0.8800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.1919]
_cell_length_b [9.3772]
_cell_length_c [20.9578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1054]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2Zn2(MoO4)3]
_chemical_formula_sum '[Rb8 Zn8 Mo12 O48]'
_cell_volume [1335.5494]
_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 0.2033 0.5308 0.4082 1
Rb Rb1 4 0.4034 0.1166 0.2127 1
Zn Zn2 4 0.0614 0.5906 0.9368 1
Zn Zn3 4 0.2704 0.1445 0.3646 1
Mo Mo4 4 0.0492 0.6717 0.7743 1
Mo Mo5 4 0.1979 0.7229 0.0982 1
Mo Mo6 4 0.4155 0.1568 0.5353 1
O O7 4 0.0042 0.6085 0.1110 1
O O8 4 0.0166 0.2103 0.6504 1
O O9 4 0.1555 0.7479 0.0087 1
O O10 4 0.1692 0.1809 0.8008 1
O O11 4 0.1735 0.5009 0.7859 1
O O12 4 0.1744 0.6071 0.6309 1
O O13 4 0.1981 0.0637 0.5404 1
O O14 4 0.2107 0.6936 0.2670 1
O O15 4 0.3570 0.5454 0.9396 1
O O16 4 0.3675 0.2478 0.9567 1
O O17 4 0.4445 0.6599 0.1417 1
O O18 4 0.4633 0.2055 0.0948 1
] | 3.595 | 0.002 | 0.5917 | 0.0042 |
MP | LiSbAu2 | data_[Li2Sb2Au4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
Au 2.5400 1.3500 1.0700
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [10.3681]
_cell_length_b [11.1642]
_cell_length_c [15.7829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [LiSbAu2]
_chemical_formula_sum '[Li2 Sb2 Au4]'
_cell_volume [1826.8903]
_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 0.0000 0.0000 0.0000 1
Sb Sb1 2 0.0000 0.5000 0.5000 1
Au Au2 4 0.2463 0.0000 0.0000 1
] | 1.011 | 1.287 | 0.3169 | 0.5232 |
MP | Gd2MnCoO6 | data_[Gd4Mn2Co2O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Gd 1.2000 1.8000 1.0750
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/c]
_cell_length_a [5.3256]
_cell_length_b [5.6813]
_cell_length_c [9.1842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Gd2MnCoO6]
_chemical_formula_sum '[Gd4 Mn2 Co2 O12]'
_cell_volume [227.2807]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Gd Gd0 4 0.2317 0.5714 0.7499 1
Mn Mn1 2 0.5000 0.0000 0.0000 1
Co Co2 2 0.0000 0.0000 0.5000 1
O O3 4 0.1580 0.6826 0.4506 1
O O4 4 0.2616 0.2090 0.4467 1
O O5 4 0.3541 0.5313 0.2528 1
] | 0.918 | 0.0 | 0.2996 | 0.0 |
MP | Pb2CBr2O3 | data_[Pb8C4Br8O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
C 2.5500 0.7000 0.3000
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [8.4797]
_cell_length_b [8.4797]
_cell_length_c [9.2321]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Pb2CBr2O3]
_chemical_formula_sum '[Pb8 C4 Br8 O12]'
_cell_volume [663.8393]
_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
[
Pb Pb0 8 0.1636 0.6636 0.2507 1
C C1 4 0.1758 0.3242 0.0000 1
Br Br2 4 0.0000 0.0000 0.2366 1
Br Br3 4 0.1502 0.3498 0.5000 1
O O4 8 0.1272 0.3728 0.1248 1
O O5 4 0.2140 0.7140 0.0000 1
] | 2.785 | 0.005 | 0.5307 | 0.0088 |
MP | Ti3MnSn2(PO4)6 | data_[Ti9Mn3Sn6P18O72]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Mn 1.5500 1.4000 0.6483
Sn 1.9600 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6199]
_cell_length_b [8.6199]
_cell_length_c [23.0201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ti3MnSn2(PO4)6]
_chemical_formula_sum '[Ti9 Mn3 Sn6 P18 O72]'
_cell_volume [1481.3094]
_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
[
Ti Ti0 3 0.0000 0.0000 0.1451 1
Ti Ti1 3 0.0000 0.0000 0.3527 1
Ti Ti2 3 0.0000 0.0000 0.6551 1
Mn Mn3 3 0.0000 0.0000 0.8487 1
Sn Sn4 3 0.0000 0.0000 0.5123 1
Sn Sn5 3 0.0000 0.0000 0.9849 1
P P6 9 0.0056 0.7188 0.2499 1
P P7 9 0.0432 0.3747 0.4183 1
O O8 9 0.0032 0.1837 0.4029 1
O O9 9 0.0263 0.8257 0.1940 1
O O10 9 0.0300 0.1993 0.6964 1
O O11 9 0.0301 0.8318 0.9146 1
O O12 9 0.1501 0.6686 0.9715 1
O O13 9 0.1594 0.4386 0.4718 1
O O14 9 0.1742 0.4716 0.7593 1
O O15 9 0.1760 0.6973 0.2550 1
] | 1.304 | 0.009 | 0.3653 | 0.014 |
MP | Ba2MgGe2O7 | data_[Ba4Mg2Ge4O14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mg 1.3100 1.5000 0.8600
Ge 2.0100 1.2500 0.7700
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-42_1m]
_cell_length_a [8.4979]
_cell_length_b [8.4979]
_cell_length_c [5.6288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [113]
_chemical_formula_structural [Ba2MgGe2O7]
_chemical_formula_sum '[Ba4 Mg2 Ge4 O14]'
_cell_volume [406.4851]
_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 0.1652 0.3348 0.4914 1
Mg Mg1 2 0.0000 0.0000 0.0000 1
Ge Ge2 4 0.1410 0.6410 0.9582 1
O O3 8 0.0795 0.8166 0.8148 1
O O4 4 0.1390 0.6390 0.2684 1
O O5 2 0.0000 0.5000 0.8385 1
] | 3.626 | 0.0 | 0.5938 | 0.0 |
MP | RbPrO2 | data_[Rb3Pr3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pr 1.1300 1.8500 1.0600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.7083]
_cell_length_b [3.7083]
_cell_length_c [19.8027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbPrO2]
_chemical_formula_sum '[Rb3 Pr3 O6]'
_cell_volume [235.8292]
_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
[
Rb Rb0 3 0.0000 0.0000 0.0000 1
Pr Pr1 3 -0.0000 -0.0000 0.5000 1
O O2 6 0.0000 0.0000 0.2271 1
] | 3.398 | 0.0 | 0.578 | 0.0 |
MP | Li6NiOF6 | data_[Li12Ni2O2F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [2.9788]
_cell_length_b [3.9956]
_cell_length_c [20.7210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li6NiOF6]
_chemical_formula_sum '[Li12 Ni2 O2 F12]'
_cell_volume [246.6224]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0670 1
Li Li1 4 0.0000 0.0000 0.2132 1
Li Li2 4 0.0000 0.0000 0.3511 1
Ni Ni3 2 0.0000 0.0000 0.5000 1
O O4 2 0.0000 0.5000 0.5000 1
F F5 4 0.0000 0.5000 0.0744 1
F F6 4 0.0000 0.5000 0.2150 1
F F7 4 0.0000 0.5000 0.3538 1
] | 1.941 | 0.088 | 0.4486 | 0.0842 |
MP | Sr4Nb2O9 | data_[Sr8Nb4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Nb 1.6000 1.4500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9327]
_cell_length_b [5.9604]
_cell_length_c [15.8119]
_cell_angle_alpha [89.9984]
_cell_angle_beta [90.0223]
_cell_angle_gamma [119.7959]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr4Nb2O9]
_chemical_formula_sum '[Sr8 Nb4 O18]'
_cell_volume [485.2146]
_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 0.0037 0.9912 0.2524 1
Sr Sr1 2 0.3342 0.6603 0.3565 1
Sr Sr2 2 0.3367 0.6409 0.1331 1
Sr Sr3 1 0.0000 0.0000 0.0000 1
Sr Sr4 1 0.0000 0.0000 0.5000 1
Nb Nb5 2 0.3313 0.6756 0.6564 1
Nb Nb6 2 0.3369 0.6943 0.8491 1
O O7 2 0.0398 0.4559 0.7524 1
O O8 2 0.0737 0.7679 0.8878 1
O O9 2 0.0762 0.7380 0.6051 1
O O10 2 0.2725 0.3624 0.6033 1
O O11 2 0.2776 0.4010 0.9139 1
O O12 2 0.3476 0.0724 0.3947 1
O O13 2 0.3537 0.0468 0.0979 1
O O14 2 0.4117 0.9842 0.7496 1
O O15 2 0.4494 0.3938 0.2438 1
] | 3.567 | 0.002 | 0.5898 | 0.0042 |
MP | Li7Mn3(WO8)2 | data_[Li14Mn6W4O32]
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
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2584]
_cell_length_b [5.8621]
_cell_length_c [9.6518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li7Mn3(WO8)2]
_chemical_formula_sum '[Li14 Mn6 W4 O32]'
_cell_volume [580.4123]
_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 0.4191 0.2459 0.2075 1
Li Li1 2 0.0018 0.0000 0.4842 1
Li Li2 2 0.0070 0.0000 0.9977 1
Li Li3 2 0.1662 0.5000 0.4084 1
Li Li4 2 0.3261 0.0000 0.9032 1
Li Li5 2 0.3294 0.5000 0.7152 1
Mn Mn6 4 0.0883 0.2516 0.7166 1
Mn Mn7 2 0.1789 0.0000 0.2329 1
W W8 2 0.1714 0.5000 0.9924 1
W W9 2 0.3532 0.0000 0.4850 1
O O10 4 0.0895 0.2612 0.0886 1
O O11 4 0.2276 0.2710 0.8423 1
O O12 4 0.2503 0.2117 0.3556 1
O O13 4 0.4172 0.2452 0.5902 1
O O14 2 0.0070 0.0000 0.8052 1
O O15 2 0.0165 0.5000 0.8331 1
O O16 2 0.0166 0.0000 0.2922 1
O O17 2 0.1552 0.5000 0.6121 1
O O18 2 0.1652 0.0000 0.6032 1
O O19 2 0.3077 0.0000 0.1120 1
O O20 2 0.3309 0.5000 0.0733 1
O O21 2 0.4828 0.0000 0.3563 1
] | 0.101 | 0.077 | 0.0649 | 0.076 |
MP | Li3FeOF3 | data_[Li12Fe4O4F12]
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
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.9533]
_cell_length_b [8.6339]
_cell_length_c [5.9426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Li3FeOF3]
_chemical_formula_sum '[Li12 Fe4 O4 F12]'
_cell_volume [305.4545]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0000 0.0000 0.0000 1
Li Li1 4 0.0000 0.0000 0.5000 1
Li Li2 4 0.2500 0.2500 0.7500 1
Fe Fe3 4 0.2500 0.2500 0.2500 1
O O4 4 0.0000 0.2500 0.4692 1
F F5 8 0.2500 0.0091 0.7500 1
F F6 4 0.0000 0.2500 0.9727 1
] | 3.513 | 0.096 | 0.5861 | 0.09 |
MP | Ba3(AlP2)2 | data_[Ba12Al8P16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Al 1.6100 1.2500 0.6750
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3727]
_cell_length_b [11.6672]
_cell_length_c [11.7016]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba3(AlP2)2]
_chemical_formula_sum '[Ba12 Al8 P16]'
_cell_volume [1006.5568]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0791 0.0792 0.1402 1
Ba Ba1 4 0.0970 0.2500 0.7663 1
Al Al2 8 0.0585 0.1250 0.4643 1
P P3 8 0.1536 0.5565 0.3877 1
P P4 4 0.0890 0.7500 0.6681 1
P P5 4 0.1939 0.7500 0.0276 1
] | 1.282 | 0.0 | 0.362 | 0.0 |
MP | PH11C(NO2)2 | data_[P4H44C4N8O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
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
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.3684]
_cell_length_b [8.2301]
_cell_length_c [8.0932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.2495]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PH11C(NO2)2]
_chemical_formula_sum '[P4 H44 C4 N8 O16]'
_cell_volume [690.0818]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 4 0.2574 0.0722 0.3989 1
H H1 4 0.0238 0.1864 0.2267 1
H H2 4 0.0260 0.2039 0.5330 1
H H3 4 0.1191 0.7010 0.8521 1
H H4 4 0.1354 0.0248 0.9604 1
H H5 4 0.1410 0.5207 0.5408 1
H H6 4 0.3078 0.1714 0.6579 1
H H7 4 0.3548 0.0159 0.9545 1
H H8 4 0.3653 0.7206 0.0072 1
H H9 4 0.3684 0.6589 0.6794 1
H H10 4 0.4684 0.5999 0.3445 1
H H11 4 0.4915 0.2498 0.8832 1
C C12 4 0.4450 0.5530 0.4659 1
N N13 4 0.0265 0.7474 0.8676 1
N N14 4 0.4208 0.6944 0.5756 1
O O15 4 0.1129 0.1197 0.3827 1
O O16 4 0.2764 0.6068 0.8453 1
O O17 4 0.3027 0.0681 0.5907 1
O O18 4 0.3417 0.1919 0.3053 1
] | 0.248 | 0.214 | 0.1264 | 0.1639 |
MP | Tb2MgS4 | data_[Tb8Mg4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tb 1.1000 1.7500 0.9815
Mg 1.3100 1.5000 0.8600
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8061]
_cell_length_b [12.5280]
_cell_length_c [12.9186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tb2MgS4]
_chemical_formula_sum '[Tb8 Mg4 S16]'
_cell_volume [615.9920]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tb Tb0 4 0.0000 0.1375 0.9178 1
Tb Tb1 4 0.0000 0.3815 0.7163 1
Mg Mg2 4 0.0000 0.1259 0.5539 1
S S3 4 0.0000 0.0372 0.7310 1
S S4 4 0.0000 0.2102 0.3652 1
S S5 4 0.0000 0.2382 0.1047 1
S S6 4 0.0000 0.4894 0.5031 1
] | 1.383 | 0.02 | 0.3771 | 0.0264 |
MP | AlNi2BO5 | data_[Al4Ni8B4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Ni 1.9100 1.3500 0.7400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [9.2740]
_cell_length_b [12.0988]
_cell_length_c [2.9251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [AlNi2BO5]
_chemical_formula_sum '[Al4 Ni8 B4 O20]'
_cell_volume [328.2037]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 4 0.2385 0.3861 0.0000 1
Ni Ni1 4 0.0018 0.7808 0.5000 1
Ni Ni2 2 0.0000 0.0000 0.0000 1
Ni Ni3 2 0.0000 0.5000 0.5000 1
B B4 4 0.2301 0.6396 0.0000 1
O O5 4 0.1155 0.3568 0.5000 1
O O6 4 0.1214 0.1401 0.0000 1
O O7 4 0.1270 0.9223 0.5000 1
O O8 4 0.1548 0.5400 0.0000 1
O O9 4 0.1587 0.7402 0.0000 1
] | 3.621 | 0.0 | 0.5934 | 0.0 |
MP | Ba3Nb2(P2O9)2 | data_[Ba3Nb2P4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Nb 1.6000 1.4500 0.8200
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 [4.9717]
_cell_length_b [9.1930]
_cell_length_c [9.6844]
_cell_angle_alpha [88.4167]
_cell_angle_beta [78.8029]
_cell_angle_gamma [78.3752]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba3Nb2(P2O9)2]
_chemical_formula_sum '[Ba3 Nb2 P4 O18]'
_cell_volume [425.2610]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0478 0.7172 0.0895 1
Ba Ba1 1 0.5000 0.5000 0.5000 1
Nb Nb2 2 0.2564 0.8917 0.7285 1
P P3 2 0.1917 0.3663 0.2175 1
P P4 2 0.3094 0.8654 0.3595 1
O O5 2 0.0111 0.4937 0.3128 1
O O6 2 0.0296 0.9224 0.3031 1
O O7 2 0.0384 0.2334 0.2107 1
O O8 2 0.2423 0.8082 0.5105 1
O O9 2 0.2623 0.9379 0.9052 1
O O10 2 0.2778 0.4136 0.0649 1
O O11 2 0.4424 0.0047 0.3628 1
O O12 2 0.4564 0.3053 0.2849 1
O O13 2 0.4901 0.7432 0.2588 1
] | 3.138 | 0.001 | 0.5589 | 0.0024 |
MP | RbPrSe2 | data_[Rb3Pr3Se6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Pr 1.1300 1.8500 1.0600
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4154]
_cell_length_b [4.4154]
_cell_length_c [24.0930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [RbPrSe2]
_chemical_formula_sum '[Rb3 Pr3 Se6]'
_cell_volume [406.7875]
_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
[
Rb Rb0 3 0.0000 0.0000 0.0000 1
Pr Pr1 3 -0.0000 -0.0000 0.5000 1
Se Se2 6 0.0000 0.0000 0.2340 1
] | 1.9 | 0.0 | 0.4439 | 0.0 |
MP | SrGa2B2O7 | data_[Sr4Ga8B8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Ga 1.8100 1.3000 0.7600
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.8509]
_cell_length_b [8.4387]
_cell_length_c [5.8008]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [SrGa2B2O7]
_chemical_formula_sum '[Sr4 Ga8 B8 O28]'
_cell_volume [580.1178]
_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 0.1834 0.7500 1
Ga Ga1 8 0.2090 0.0839 0.2500 1
B B2 8 0.1090 0.4041 0.2500 1
O O3 8 0.1294 0.0000 0.0000 1
O O4 8 0.1304 0.4350 0.7500 1
O O5 8 0.1987 0.3037 0.2500 1
O O6 4 0.0000 0.3389 0.2500 1
] | 3.972 | 0.0 | 0.616 | 0.0 |
MP | NiH12(N3O2)2 | data_[Ni2H24N12O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ni 1.9100 1.3500 0.7400
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 [C2/m]
_cell_length_a [13.1774]
_cell_length_b [5.7328]
_cell_length_c [6.7843]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NiH12(N3O2)2]
_chemical_formula_sum '[Ni2 H24 N12 O8]'
_cell_volume [467.2882]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ni Ni0 2 0.0000 0.0000 0.0000 1
H H1 8 0.0687 0.3655 0.7197 1
H H2 8 0.1232 0.1793 0.4015 1
H H3 8 0.2226 0.3660 0.1904 1
N N4 8 0.0430 0.1122 0.3204 1
N N5 4 0.1352 0.0000 0.0576 1
O O6 4 0.1146 0.5000 0.7186 1
O O7 4 0.2280 0.5000 0.2837 1
] | 0.633 | 0.642 | 0.2387 | 0.3474 |
MP | Li2Mn(SeO3)2 | data_[Li6Mn3Se6O18]
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
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.5502]
_cell_length_b [5.5502]
_cell_length_c [17.7971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2Mn(SeO3)2]
_chemical_formula_sum '[Li6 Mn3 Se6 O18]'
_cell_volume [474.7930]
_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 6 0.0000 0.0000 0.1537 1
Mn Mn1 3 -0.0000 -0.0000 0.0000 1
Se Se2 6 0.0000 0.0000 0.3792 1
O O3 18 0.0046 0.5023 0.2481 1
] | 3.205 | 0.099 | 0.564 | 0.0922 |
MP | CsBa2Br5 | data_[Cs4Ba8Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Ba 0.8900 2.1500 1.4900
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.1534]
_cell_length_b [8.8327]
_cell_length_c [14.1682]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2546]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsBa2Br5]
_chemical_formula_sum '[Cs4 Ba8 Br20]'
_cell_volume [1270.6183]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0108 0.5571 0.3334 1
Ba Ba1 4 0.2534 0.0685 0.4927 1
Ba Ba2 4 0.4999 0.5280 0.3225 1
Br Br3 4 0.0362 0.6747 0.0776 1
Br Br4 4 0.2759 0.1897 0.7170 1
Br Br5 4 0.2881 0.0491 0.9978 1
Br Br6 4 0.2891 0.6631 0.8127 1
Br Br7 4 0.4618 0.6628 0.0990 1
] | 4.669 | 0.0 | 0.656 | 0.0 |
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