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{
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{
"id": "mp-1203753",
"created_at": "2022-09-04T14:47:14.502570Z",
"structure_string": "K8 Mo4 H12 S4 O18\n1.0\n4.235843 5.033192 0.000000\n-4.235843 5.033192 0.000000\n0.000000 3.078929 18.782303\nK Mo H S O\n8 4 12 4 18\ndirect\n0.193556 0.222514 0.714957 K\n0.777486 0.806444 0.785043 K\n0.806444 0.777486 0.285043 K\n0.222514 0.193556 0.214957 K\n0.130329 0.738298 0.560386 K\n0.261702 0.869671 0.939614 K\n0.869671 0.261702 0.439614 K\n0.738298 0.130329 0.060386 K\n0.692155 0.459146 0.621017 Mo\n0.540854 0.307845 0.878983 Mo\n0.307845 0.540854 0.378983 Mo\n0.459146 0.692155 0.121017 Mo\n0.799166 0.706898 0.966015 H\n0.293102 0.200834 0.533985 H\n0.200834 0.293102 0.033985 H\n0.706898 0.799166 0.466015 H\n0.935536 0.537741 0.922878 H\n0.462259 0.064464 0.577122 H\n0.064464 0.462259 0.077122 H\n0.537741 0.935536 0.422878 H\n0.288973 0.726041 0.789501 H\n0.273959 0.711027 0.710499 H\n0.711027 0.273959 0.210499 H\n0.726041 0.288973 0.289501 H\n0.110296 0.764487 0.124304 S\n0.235513 0.889704 0.375696 S\n0.889704 0.235513 0.875696 S\n0.764487 0.110296 0.624304 S\n0.856963 0.543026 0.675357 O\n0.456974 0.143037 0.824643 O\n0.143037 0.456974 0.324643 O\n0.543026 0.856963 0.175356 O\n0.750480 0.571275 0.531877 O\n0.428725 0.249520 0.968123 O\n0.249520 0.428725 0.468123 O\n0.571275 0.750480 0.031877 O\n0.422737 0.537675 0.649961 O\n0.462325 0.577263 0.850039 O\n0.577263 0.462325 0.350039 O\n0.537675 0.422737 0.149961 O\n0.920383 0.685671 0.929713 O\n0.314329 0.079617 0.570287 O\n0.079617 0.314329 0.070287 O\n0.685671 0.920383 0.429713 O\n0.207488 0.792512 0.750000 O\n0.792512 0.207488 0.250000 O\n",
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"volume_molar": 10.484681959087913,
"formula_full": "K8 Mo4 H12 S4 O18",
"formula_reduced": "K4Mo2H6S2O9",
"formula_anonymous": "A2B2C4D6E9",
"energy": -274.68122446,
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"updated_at": "2021-11-28T01:38:02.115000Z",
"spacegroup": 15
},
{
"id": "mp-1235349",
"created_at": "2022-09-04T14:47:15.472502Z",
"structure_string": "Ba2 Li1 La1 Ir1 O6\n1.0\n5.385013 -0.177151 3.178280\n1.722272 4.936096 3.007741\n0.053437 -0.167727 6.269610\nBa Li La Ir O\n2 1 1 1 6\ndirect\n0.702992 0.786753 0.706238 Ba\n0.297008 0.213247 0.293762 Ba\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ir\n0.257679 0.753515 0.716508 O\n0.691893 0.275575 0.757570 O\n0.777860 0.690846 0.260332 O\n0.742321 0.246485 0.283492 O\n0.308107 0.724425 0.242430 O\n0.222140 0.309154 0.739668 O\n",
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],
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"volume": 169.49671162796403,
"volume_molar": 9.279391416188437,
"formula_full": "Ba2 Li1 La1 Ir1 O6",
"formula_reduced": "Ba2LiLaIrO6",
"formula_anonymous": "ABCD2E6",
"energy": -76.52115211,
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"spacegroup": 2
},
{
"id": "mp-699146",
"created_at": "2022-09-04T14:47:15.080025Z",
"structure_string": "Mg6 Al2 Fe2 Si6 O24\n1.0\n5.029414 0.000000 0.000000\n0.000000 4.858278 0.000000\n0.000000 0.004881 14.090010\nMg Al Fe Si O\n6 2 2 6 24\ndirect\n0.052066 0.240719 0.243457 Mg\n0.054279 0.237248 0.756610 Mg\n0.554279 0.762752 0.243390 Mg\n0.552066 0.759281 0.756543 Mg\n0.436358 0.736693 0.999458 Mg\n0.936358 0.263307 0.000542 Mg\n0.506069 0.242681 0.629474 Al\n0.006069 0.757319 0.370526 Al\n0.441436 0.729313 0.499782 Fe\n0.941436 0.270687 0.500218 Fe\n0.493190 0.251818 0.876196 Si\n0.493389 0.250989 0.123327 Si\n0.508031 0.240406 0.371364 Si\n0.993190 0.748182 0.123804 Si\n0.008031 0.759594 0.628636 Si\n0.993389 0.749011 0.876673 Si\n0.527719 0.146827 0.999377 O\n0.551459 0.128931 0.496890 O\n0.812847 0.078881 0.346554 O\n0.788457 0.054055 0.149682 O\n0.790091 0.049902 0.849638 O\n0.827791 0.059679 0.652268 O\n0.327791 0.940321 0.347732 O\n0.290091 0.950098 0.150362 O\n0.312847 0.921119 0.653446 O\n0.288457 0.945945 0.850318 O\n0.027719 0.853173 0.000623 O\n0.051459 0.871069 0.503110 O\n0.957843 0.646929 0.243818 O\n0.957949 0.643483 0.751186 O\n0.696013 0.553804 0.903002 O\n0.692689 0.552978 0.096184 O\n0.697873 0.545952 0.406128 O\n0.714458 0.564720 0.593242 O\n0.192689 0.447022 0.903816 O\n0.196013 0.446196 0.096998 O\n0.197873 0.454048 0.593872 O\n0.214458 0.435280 0.406758 O\n0.457949 0.356517 0.248814 O\n0.457843 0.353071 0.756182 O\n",
"nsites": 40,
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"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Al-Fe-Mg-O-Si",
"density": 4.167183067246935,
"density_atomic": 0.11618470009063755,
"volume": 344.2794100152202,
"volume_molar": 5.183247669703524,
"formula_full": "Mg6 Al2 Fe2 Si6 O24",
"formula_reduced": "Mg3AlFe(SiO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -300.82749768,
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"updated_at": "2021-11-28T01:37:59.318000Z",
"spacegroup": 4
},
{
"id": "mp-705514",
"created_at": "2022-09-04T14:47:14.526472Z",
"structure_string": "Sb4 H4 C12 N12 Cl36\n1.0\n9.913125 0.000000 0.000000\n0.000000 13.399521 0.000000\n0.000000 7.291339 12.111017\nSb H C N Cl\n4 4 12 12 36\ndirect\n0.622025 0.755402 0.451971 Sb\n0.877975 0.755402 0.951971 Sb\n0.377975 0.244598 0.548029 Sb\n0.122025 0.244598 0.048029 Sb\n0.692937 0.063813 0.206384 H\n0.807063 0.063813 0.706384 H\n0.307063 0.936187 0.793616 H\n0.192937 0.936187 0.293616 H\n0.594587 0.328594 0.949286 C\n0.905413 0.328594 0.449286 C\n0.405413 0.671406 0.050714 C\n0.094587 0.671406 0.550714 C\n0.630076 0.238662 0.132411 C\n0.869924 0.238662 0.632411 C\n0.369924 0.761338 0.867589 C\n0.130076 0.761338 0.367589 C\n0.646298 0.137612 0.038326 C\n0.853702 0.137612 0.538326 C\n0.353702 0.862388 0.961674 C\n0.146298 0.862388 0.461674 C\n0.596766 0.334822 0.040761 N\n0.903234 0.334822 0.540761 N\n0.403234 0.665178 0.959239 N\n0.096766 0.665178 0.459239 N\n0.661596 0.138099 0.134243 N\n0.838404 0.138099 0.634243 N\n0.338404 0.861901 0.865757 N\n0.161596 0.861901 0.365757 N\n0.612666 0.231523 0.944873 N\n0.887334 0.231523 0.444873 N\n0.387334 0.768477 0.055127 N\n0.112666 0.768477 0.555127 N\n0.803695 0.888867 0.333572 Cl\n0.696305 0.888867 0.833572 Cl\n0.196305 0.111133 0.666428 Cl\n0.303695 0.111133 0.166428 Cl\n0.438935 0.635316 0.567086 Cl\n0.061065 0.635316 0.067086 Cl\n0.561065 0.364684 0.432914 Cl\n0.938935 0.364684 0.932914 Cl\n0.735154 0.737034 0.611298 Cl\n0.764846 0.737034 0.111298 Cl\n0.264846 0.262966 0.388702 Cl\n0.235154 0.262966 0.888702 Cl\n0.506584 0.926661 0.426537 Cl\n0.993416 0.926661 0.926537 Cl\n0.493416 0.073339 0.573463 Cl\n0.006584 0.073339 0.073463 Cl\n0.508365 0.777871 0.291725 Cl\n0.991635 0.777871 0.791725 Cl\n0.491635 0.222129 0.708275 Cl\n0.008365 0.222129 0.208275 Cl\n0.745449 0.593520 0.471721 Cl\n0.754551 0.593520 0.971721 Cl\n0.254551 0.406480 0.528279 Cl\n0.245449 0.406480 0.028279 Cl\n0.633339 0.235776 0.252642 Cl\n0.866661 0.235776 0.752642 Cl\n0.366661 0.764224 0.747358 Cl\n0.133339 0.764224 0.247358 Cl\n0.567326 0.453101 0.828808 Cl\n0.932674 0.453101 0.328808 Cl\n0.432674 0.546899 0.171192 Cl\n0.067326 0.546899 0.671192 Cl\n0.671712 0.011210 0.042781 Cl\n0.828288 0.011210 0.542781 Cl\n0.328288 0.988790 0.957219 Cl\n0.171712 0.988790 0.457219 Cl\n",
"nsites": 68,
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"elements": [
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"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sb",
"density": 2.1465749020857374,
"density_atomic": 0.04226962965868284,
"volume": 1608.7200325407096,
"volume_molar": 14.246968352046961,
"formula_full": "Sb4 H4 C12 N12 Cl36",
"formula_reduced": "SbHC3(NCl3)3",
"formula_anonymous": "ABC3D3E9",
"energy": -354.98962804,
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"updated_at": "2021-11-28T01:37:51.662000Z",
"spacegroup": 14
},
{
"id": "mp-1332076",
"created_at": "2022-09-04T14:47:15.579566Z",
"structure_string": "Li4 Mn2 V2 P8 O28\n1.0\n7.158114 0.000000 0.000000\n-1.744575 9.451797 0.000000\n-1.750527 -5.109986 7.954266\nLi Mn V P O\n4 2 2 8 28\ndirect\n0.325041 0.361297 0.568180 Li\n0.674270 0.861419 0.819310 Li\n0.325728 0.361310 0.071560 Li\n0.675924 0.860681 0.319144 Li\n0.269945 0.999499 0.742784 Mn\n0.730712 0.498153 0.509935 Mn\n0.271786 0.999286 0.243042 V\n0.727520 0.500268 0.005753 V\n0.518451 0.179081 0.470335 P\n0.521760 0.179207 0.969821 P\n0.087097 0.787956 0.545071 P\n0.088447 0.783006 0.044569 P\n0.910920 0.286217 0.419749 P\n0.913650 0.284228 0.920496 P\n0.483367 0.678577 0.102318 P\n0.476991 0.679957 0.598500 P\n0.084628 0.933598 0.875327 O\n0.391859 0.176507 0.806391 O\n0.505214 0.841410 0.956679 O\n0.112379 0.202642 0.518431 O\n0.150131 0.827164 0.690086 O\n0.480916 0.034152 0.628897 O\n0.494919 0.340492 0.454384 O\n0.506672 0.343045 0.956782 O\n0.604432 0.677249 0.765268 O\n0.609297 0.673092 0.271371 O\n0.916120 0.432761 0.939726 O\n0.911232 0.436510 0.438291 O\n0.750921 0.154952 0.500768 O\n0.246231 0.654621 0.595260 O\n0.250566 0.653890 0.095610 O\n0.087571 0.937085 0.376430 O\n0.395710 0.173860 0.306277 O\n0.492299 0.842805 0.448686 O\n0.517976 0.537069 0.584164 O\n0.517829 0.536493 0.084524 O\n0.855700 0.324364 0.736747 O\n0.846257 0.326631 0.235388 O\n0.888252 0.693902 0.029300 O\n0.885817 0.704770 0.528835 O\n0.113531 0.195823 0.025417 O\n0.147054 0.825481 0.185417 O\n0.482542 0.038068 0.128536 O\n0.752333 0.152585 0.000859 O\n",
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"formula_full": "Li4 Mn2 V2 P8 O28",
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},
{
"id": "mp-1519712",
"created_at": "2022-09-04T14:47:10.477139Z",
"structure_string": "K1 Sr1 Pr1 Nb1 O6\n1.0\n0.000000 -4.358558 -4.358558\n4.358558 -0.000000 -4.358558\n4.358558 -4.358558 0.000000\nK Sr Pr Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Pr\n0.000000 -0.000000 -0.000000 Nb\n0.769215 0.230785 0.230785 O\n0.230785 0.769215 0.769215 O\n0.769215 0.230785 0.769215 O\n0.230785 0.769215 0.230785 O\n0.769215 0.769215 0.230785 O\n0.230785 0.230785 0.769215 O\n",
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"volume_molar": 9.972622662398845,
"formula_full": "K1 Sr1 Pr1 Nb1 O6",
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{
"id": "mp-1173713",
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"structure_string": "Na6 Pr2 Ti4 Nb4 O24\n1.0\n5.538990 0.000000 0.000000\n0.000000 5.619416 0.000000\n0.000000 0.000000 15.647103\nNa Pr Ti Nb O\n6 2 4 4 24\ndirect\n0.999560 0.992424 0.371629 Na\n0.999560 0.992424 0.878371 Na\n0.500440 0.492424 0.878371 Na\n0.500440 0.492424 0.371629 Na\n0.504967 0.529826 0.625000 Na\n0.995033 0.029826 0.625000 Na\n0.505371 0.537962 0.125000 Pr\n0.994629 0.037962 0.125000 Pr\n0.006619 0.520019 0.995629 Ti\n0.006619 0.520019 0.254371 Ti\n0.493381 0.020019 0.254371 Ti\n0.493381 0.020019 0.995629 Ti\n0.005147 0.520931 0.751179 Nb\n0.494853 0.020931 0.751179 Nb\n0.494853 0.020931 0.498821 Nb\n0.005147 0.520931 0.498821 Nb\n0.068914 0.474203 0.125000 O\n0.066427 0.475006 0.625000 O\n0.207651 0.202256 0.481470 O\n0.219947 0.207135 0.990138 O\n0.219947 0.207135 0.259862 O\n0.207651 0.202256 0.768530 O\n0.280053 0.707135 0.259862 O\n0.292349 0.702256 0.481470 O\n0.292349 0.702256 0.768530 O\n0.280053 0.707135 0.990138 O\n0.431086 0.974203 0.125000 O\n0.433573 0.975006 0.625000 O\n0.566196 0.003150 0.372221 O\n0.566196 0.003150 0.877779 O\n0.719384 0.264669 0.024453 O\n0.719384 0.264669 0.225547 O\n0.709613 0.280917 0.516311 O\n0.709613 0.280917 0.733689 O\n0.780616 0.764669 0.225547 O\n0.790387 0.780917 0.733689 O\n0.780616 0.764669 0.024453 O\n0.790387 0.780917 0.516311 O\n0.933804 0.503150 0.372221 O\n0.933804 0.503150 0.877779 O\n",
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"formula_full": "Na6 Pr2 Ti4 Nb4 O24",
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},
{
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{
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