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{
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{
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{
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"structure_string": "Y3 Al28 Cr8\n1.0\n0.010331 0.010331 5.131452\n-4.532852 4.522521 -2.565726\n-13.463356 -13.463356 -2.621012\nY Al Cr\n3 28 8\ndirect\n0.333333 0.000000 0.666667 Y\n0.001116 0.000000 0.000397 Y\n0.665551 0.000000 0.332936 Y\n0.127472 0.348576 0.888931 Al\n0.792523 0.365859 0.222315 Al\n0.461172 0.348710 0.555740 Al\n0.205494 0.651290 0.777594 Al\n0.874144 0.634141 0.111018 Al\n0.539195 0.651424 0.444402 Al\n0.554205 0.348710 0.777594 Al\n0.240003 0.365859 0.111018 Al\n0.887771 0.348576 0.444402 Al\n0.778896 0.651424 0.888931 Al\n0.426664 0.634141 0.222315 Al\n0.112461 0.651290 0.555740 Al\n0.766573 0.773172 0.738471 Al\n0.419365 0.773035 0.069093 Al\n0.101259 0.773065 0.405997 Al\n0.565407 0.226935 0.927337 Al\n0.247302 0.226965 0.264240 Al\n0.900094 0.226828 0.594862 Al\n0.338472 0.773065 0.927337 Al\n0.020337 0.773035 0.264240 Al\n0.673266 0.773172 0.594862 Al\n0.993401 0.226828 0.738471 Al\n0.646330 0.226965 0.069093 Al\n0.328194 0.226935 0.405997 Al\n0.333333 0.000000 0.166667 Al\n0.000426 0.000000 0.500499 Al\n0.666241 0.000000 0.832834 Al\n0.833333 0.000000 0.166667 Al\n0.500238 0.000000 0.499383 Cr\n0.166429 0.000000 0.833950 Cr\n0.997269 0.492803 0.999682 Cr\n0.669398 0.507197 0.333651 Cr\n0.333333 0.500000 0.666667 Cr\n0.504466 0.507197 0.999682 Cr\n0.162201 0.492803 0.333651 Cr\n0.833333 0.500000 0.666667 Cr\n",
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{
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"created_at": "2022-09-04T14:39:42.661001Z",
"structure_string": "Li4 Mn4 F14\n1.0\n4.395305 3.183945 0.000000\n-4.395305 3.183945 0.000000\n0.000000 1.714324 9.671568\nLi Mn F\n4 4 14\ndirect\n0.812566 0.750406 0.706990 Li\n0.750406 0.812566 0.206990 Li\n0.249594 0.187434 0.793010 Li\n0.187434 0.249594 0.293010 Li\n0.697020 0.296069 0.035833 Mn\n0.703931 0.302980 0.464167 Mn\n0.296069 0.697020 0.535833 Mn\n0.302980 0.703931 0.964167 Mn\n0.665174 0.954120 0.571472 F\n0.885819 0.495214 0.613513 F\n0.599199 0.630128 0.873876 F\n0.954120 0.665174 0.071472 F\n0.164259 0.835741 0.750000 F\n0.495214 0.885819 0.113513 F\n0.630128 0.599199 0.373876 F\n0.369872 0.400801 0.626124 F\n0.504786 0.114181 0.886487 F\n0.835741 0.164259 0.250000 F\n0.045880 0.334826 0.928528 F\n0.400801 0.369872 0.126124 F\n0.114181 0.504786 0.386487 F\n0.334826 0.045880 0.428528 F\n",
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{
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"created_at": "2022-09-04T14:39:49.472220Z",
"structure_string": "Hf1 Mg6 Bi1 O8\n1.0\n9.106604 0.000000 0.000000\n0.000000 4.561782 0.000000\n-0.000000 0.000000 4.561782\nHf Mg Bi O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Hf\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.271690 0.000000 0.500000 Mg\n0.728310 0.000000 0.500000 Mg\n0.271690 0.500000 -0.000000 Mg\n0.728310 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 Bi\n0.283449 -0.000000 -0.000000 O\n0.716551 0.000000 0.000000 O\n0.257025 0.500000 0.500000 O\n0.742975 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
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"structure_string": "Co6 Te2 O16\n1.0\n-5.234588 1.569878 -2.550050\n1.691497 -2.583894 -5.022538\n-3.593057 -7.492368 2.605837\nCo Te O\n6 2 16\ndirect\n0.503204 0.999789 0.515689 Co\n0.745241 0.753613 0.249390 Co\n0.249131 0.251069 0.751330 Co\n0.999955 0.502456 0.000960 Co\n0.748333 0.252409 0.250896 Co\n0.252394 0.747205 0.748571 Co\n0.003217 0.001690 0.002146 Te\n0.493542 0.498717 0.495622 Te\n0.049672 0.493948 0.788053 O\n0.561151 0.986572 0.259982 O\n0.943563 0.516110 0.218640 O\n0.451449 0.001434 0.729573 O\n0.275605 0.740179 0.513721 O\n0.788559 0.256246 0.012654 O\n0.284100 0.248854 0.499068 O\n0.788637 0.748115 0.000621 O\n0.033874 0.012721 0.777413 O\n0.525050 0.512454 0.267982 O\n0.973943 0.989827 0.227486 O\n0.469089 0.485163 0.723936 O\n0.716114 0.740912 0.491498 O\n0.211587 0.258588 0.004273 O\n0.719335 0.257015 0.477535 O\n0.213254 0.744911 0.992962 O\n",
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{
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"structure_string": "Li3 Fe3 W1 O8\n1.0\n3.060950 5.272873 0.000000\n-3.060950 5.272873 0.000000\n0.000000 3.397911 5.073229\nLi Fe W O\n3 3 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 W\n0.273906 0.273906 0.742313 O\n0.777168 0.777168 0.723000 O\n0.230232 0.758654 0.280970 O\n0.726094 0.726094 0.257687 O\n0.758654 0.230232 0.280970 O\n0.222832 0.222832 0.277000 O\n0.769768 0.241346 0.719030 O\n0.241346 0.769768 0.719030 O\n",
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{
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{
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"structure_string": "Li4 Co3 Ni3 P6 O24\n1.0\n8.298651 0.000000 0.000000\n3.764685 7.524985 0.000000\n3.762345 2.414582 7.131112\nLi Co Ni P O\n4 3 3 6 24\ndirect\n0.252282 0.642541 0.853420 Li\n0.739544 0.353023 0.147380 Li\n0.352749 0.144938 0.739411 Li\n0.144082 0.737844 0.353603 Li\n0.989261 0.004762 0.998342 Co\n0.143049 0.144029 0.145959 Co\n0.509248 0.498869 0.497209 Co\n0.642441 0.644185 0.643431 Ni\n0.858621 0.854962 0.854919 Ni\n0.354124 0.351515 0.353487 Ni\n0.947044 0.548553 0.252671 P\n0.551905 0.247616 0.952776 P\n0.249620 0.951757 0.549408 P\n0.753404 0.046263 0.454253 P\n0.446833 0.751757 0.044156 P\n0.054196 0.456123 0.753896 P\n0.527421 0.314670 0.106100 O\n0.318908 0.105009 0.524501 O\n0.102695 0.521259 0.322721 O\n0.945114 0.739416 0.089510 O\n0.985379 0.386376 0.185981 O\n0.750030 0.565766 0.402596 O\n0.749731 0.097297 0.927874 O\n0.546893 0.410801 0.762412 O\n0.822432 0.010845 0.608226 O\n0.396710 0.751020 0.569562 O\n0.909401 0.072283 0.250854 O\n0.611826 0.812958 0.995216 O\n0.388825 0.175883 0.994763 O\n0.101425 0.926761 0.750741 O\n0.599570 0.246893 0.429925 O\n0.181294 0.989509 0.388520 O\n0.432222 0.595051 0.244562 O\n0.245146 0.909629 0.075529 O\n0.253065 0.427622 0.596622 O\n0.041101 0.604528 0.818044 O\n0.072418 0.253069 0.910798 O\n0.890257 0.499458 0.693246 O\n0.685658 0.893296 0.483149 O\n0.454077 0.688865 0.897225 O\n",
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"spacegroup": 1
},
{
"id": "mp-1191800",
"created_at": "2022-09-04T14:39:42.743009Z",
"structure_string": "Rb8 Fe4 S10\n1.0\n7.655850 0.000000 0.000000\n1.391997 8.377127 0.000000\n1.179658 1.977984 10.218902\nRb Fe S\n8 4 10\ndirect\n0.939773 0.893247 0.243959 Rb\n0.060227 0.106753 0.756041 Rb\n0.577698 0.167933 0.914123 Rb\n0.422302 0.832067 0.085877 Rb\n0.409849 0.786214 0.490567 Rb\n0.590151 0.213786 0.509433 Rb\n0.205446 0.576431 0.869658 Rb\n0.794554 0.423569 0.130342 Rb\n0.729071 0.762828 0.779778 Fe\n0.270929 0.237172 0.220222 Fe\n0.909487 0.583397 0.594402 Fe\n0.090513 0.416603 0.405598 Fe\n0.843023 0.803559 0.955437 S\n0.156977 0.196441 0.044563 S\n0.455493 0.900142 0.760708 S\n0.544507 0.099858 0.239292 S\n0.907116 0.841544 0.597907 S\n0.092884 0.158456 0.402093 S\n0.738841 0.495868 0.771540 S\n0.261159 0.504132 0.228460 S\n0.808761 0.543456 0.412821 S\n0.191239 0.456544 0.587179 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Rb",
"Fe",
"S"
],
"chemical_system": "Fe-Rb-S",
"density": 3.1108152135181184,
"density_atomic": 0.03356834509505591,
"volume": 655.3793443704872,
"volume_molar": 17.939939377252667,
"formula_full": "Rb8 Fe4 S10",
"formula_reduced": "Rb4Fe2S5",
"formula_anonymous": "A2B4C5",
"energy": -106.73997194000002,
"energy_per_atom": -4.851816906363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.70997194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0016909,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.542000Z",
"spacegroup": 2
},
{
"id": "mp-764624",
"created_at": "2022-09-04T14:39:49.483507Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n-5.313211 0.000000 0.000000\n-0.026401 -9.074964 0.000000\n2.431929 4.522237 10.114438\nLi Fe B O\n4 8 8 24\ndirect\n0.646903 0.290563 0.583115 Li\n0.387056 0.049424 0.097543 Li\n0.892228 0.546670 0.097190 Li\n0.576325 0.908273 0.841867 Li\n0.596366 0.588946 0.871622 Fe\n0.897315 0.902600 0.121924 Fe\n0.154923 0.484573 0.623668 Fe\n0.341520 0.013260 0.368354 Fe\n0.652013 0.962948 0.616613 Fe\n0.846960 0.514365 0.367073 Fe\n0.091835 0.106649 0.866516 Fe\n0.394335 0.405908 0.124009 Fe\n0.359440 0.355141 0.376076 B\n0.094002 0.775537 0.867455 B\n0.847313 0.851360 0.368018 B\n0.606606 0.259802 0.878442 B\n0.153541 0.153807 0.623962 B\n0.397561 0.731946 0.123233 B\n0.648051 0.632410 0.623589 B\n0.892495 0.227725 0.119513 B\n0.861686 0.782571 0.905330 O\n0.537049 0.511793 0.651356 O\n0.746961 0.099649 0.113028 O\n0.460084 0.218088 0.380639 O\n0.136390 0.404009 0.421974 O\n0.205924 0.631711 0.814996 O\n0.733659 0.395298 0.888104 O\n0.977675 0.955790 0.333745 O\n0.307786 0.889247 0.165383 O\n0.381924 0.119713 0.579072 O\n0.027392 0.285573 0.619985 O\n0.631466 0.712600 0.084147 O\n0.374350 0.266110 0.916992 O\n0.625173 0.898730 0.414922 O\n0.713278 0.110023 0.837149 O\n0.048288 0.054703 0.672189 O\n0.253043 0.605796 0.119224 O\n0.810260 0.384122 0.165726 O\n0.862938 0.592380 0.567658 O\n0.556060 0.777834 0.651850 O\n0.933214 0.706310 0.355235 O\n0.232825 0.916825 0.885777 O\n0.480078 0.448841 0.329940 O\n0.125259 0.207547 0.077702 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.217629777484488,
"density_atomic": 0.09022127202990943,
"volume": 487.68986526163667,
"volume_molar": 6.674856854161388,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.52044255,
"energy_per_atom": -7.898191876136363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.98444255,
"band_gap": 1.3897,
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"is_magnetic": true,
"total_magnetization": 35.9997746,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.256000Z",
"spacegroup": 1
}
]
}