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{
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"results": [
{
"id": "mp-1228042",
"created_at": "2022-09-04T14:47:45.782633Z",
"structure_string": "Ca4 Eu2 Cu4 O12\n1.0\n3.085204 7.623231 0.000000\n-3.085204 7.623231 0.000000\n0.000000 1.831412 6.055922\nCa Eu Cu O\n4 2 4 12\ndirect\n0.045911 0.959393 0.249687 Ca\n0.959393 0.045911 0.749687 Ca\n0.010987 0.389886 0.276540 Ca\n0.389886 0.010987 0.776540 Ca\n0.987619 0.604545 0.725525 Eu\n0.604545 0.987619 0.225525 Eu\n0.674546 0.492078 0.006653 Cu\n0.492078 0.674546 0.506653 Cu\n0.323494 0.510126 0.994089 Cu\n0.510126 0.323494 0.494089 Cu\n0.683663 0.711494 0.025296 O\n0.711494 0.683663 0.525296 O\n0.310334 0.293324 0.975096 O\n0.293324 0.310334 0.475096 O\n0.348196 0.727917 0.975998 O\n0.727917 0.348196 0.475998 O\n0.651587 0.272038 0.025140 O\n0.272038 0.651587 0.525140 O\n0.004791 0.243443 0.975153 O\n0.243443 0.004791 0.475153 O\n0.992786 0.761843 0.020822 O\n0.761843 0.992786 0.520822 O\n",
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],
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"volume": 284.8611572414371,
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"formula_full": "Ca4 Eu2 Cu4 O12",
"formula_reduced": "Ca2Eu(CuO3)2",
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"energy": -155.47400215,
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"spacegroup": 9
},
{
"id": "mp-1233209",
"created_at": "2022-09-04T14:47:45.809801Z",
"structure_string": "Mg1 V4 P4 O20\n1.0\n4.877331 -0.076463 1.824639\n1.278367 9.617840 3.609137\n-0.034727 0.144620 7.459404\nMg V P O\n1 4 4 20\ndirect\n0.589196 0.705717 0.966289 Mg\n0.071284 0.464986 0.014946 V\n0.967755 0.737072 0.238281 V\n0.546884 0.251311 0.727846 V\n0.968435 0.987838 0.476584 V\n0.586445 0.044440 0.191842 P\n0.398514 0.448164 0.309014 P\n0.322274 0.963426 0.794136 P\n0.688528 0.546132 0.711348 P\n0.272147 0.075586 0.294917 O\n0.184963 0.393892 0.264169 O\n0.045770 0.842451 0.417085 O\n0.252804 0.858665 0.012293 O\n0.324194 0.612065 0.259665 O\n0.294415 0.114436 0.790862 O\n0.378189 0.381049 0.536248 O\n0.214127 0.331277 0.926214 O\n0.739558 0.082362 0.310981 O\n0.134593 0.943504 0.687445 O\n0.692129 0.421800 0.179270 O\n0.402098 0.582225 0.853973 O\n0.796222 0.174168 0.579969 O\n0.654386 0.138114 0.974083 O\n0.891486 0.583415 0.792700 O\n0.663385 0.889747 0.209968 O\n0.722254 0.640296 0.493308 O\n0.907569 0.664900 0.085369 O\n0.628348 0.904438 0.708844 O\n0.737056 0.391525 0.719139 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Mg",
"V",
"P",
"O"
],
"chemical_system": "Mg-O-P-V",
"density": 3.1966403311090934,
"density_atomic": 0.08308126497823441,
"volume": 349.05583115034904,
"volume_molar": 7.2484943044351535,
"formula_full": "Mg1 V4 P4 O20",
"formula_reduced": "MgV4(PO5)4",
"formula_anonymous": "AB4C4D20",
"energy": -233.38752643,
"energy_per_atom": -8.047845738965517,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.489000Z",
"spacegroup": 1
},
{
"id": "mp-1521491",
"created_at": "2022-09-04T14:47:46.216501Z",
"structure_string": "Li1 La1 Hf1 Ti1 O6\n1.0\n0.000000 -3.993828 -3.993828\n3.993828 -0.000000 -3.993828\n3.993828 -3.993828 0.000000\nLi La Hf Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 La\n-0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.743807 0.256193 0.256193 O\n0.256193 0.743807 0.743807 O\n0.743807 0.256193 0.743807 O\n0.256193 0.743807 0.256193 O\n0.743807 0.743807 0.256193 O\n0.256193 0.256193 0.743807 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"La",
"Hf",
"Ti",
"O"
],
"chemical_system": "Hf-La-Li-O-Ti",
"density": 6.102142121523586,
"density_atomic": 0.0784877595246649,
"volume": 127.4084017757888,
"volume_molar": 7.672713295004341,
"formula_full": "Li1 La1 Hf1 Ti1 O6",
"formula_reduced": "LiLaHfTiO6",
"formula_anonymous": "ABCDE6",
"energy": -89.01309623,
"energy_per_atom": -8.901309623,
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"updated_at": "2021-11-28T01:38:20.997000Z",
"spacegroup": 216
},
{
"id": "mp-1046047",
"created_at": "2022-09-04T14:47:45.816499Z",
"structure_string": "Mg2 W9 O13\n1.0\n-3.222619 0.000000 0.000000\n1.547349 5.306025 0.000000\n-0.561103 -2.042161 -19.030428\nMg W O\n2 9 13\ndirect\n0.185186 0.475694 0.236191 Mg\n0.814814 0.524306 0.763809 Mg\n0.000000 0.000000 0.500000 W\n0.618389 0.280405 0.050165 W\n0.381611 0.719595 0.949835 W\n0.642869 0.480854 0.394621 W\n0.357131 0.519146 0.605379 W\n0.846848 0.764758 0.116177 W\n0.153152 0.235242 0.883823 W\n0.902715 0.971192 0.312604 W\n0.097285 0.028808 0.687396 W\n0.000000 0.000000 0.000000 O\n0.792446 0.698504 0.221595 O\n0.207554 0.301496 0.778405 O\n0.196015 0.463715 0.118235 O\n0.803985 0.536285 0.881765 O\n0.466008 0.011975 0.123497 O\n0.533992 0.988025 0.876503 O\n0.533210 0.235661 0.290084 O\n0.466790 0.764339 0.709916 O\n0.264472 0.699822 0.341129 O\n0.735528 0.300178 0.658871 O\n0.018490 0.224178 0.411166 O\n0.981510 0.775822 0.588834 O\n",
"nsites": 24,
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"elements": [
"Mg",
"W",
"O"
],
"chemical_system": "Mg-O-W",
"density": 9.752587008527286,
"density_atomic": 0.07375380500069956,
"volume": 325.4069400185165,
"volume_molar": 8.16519332113493,
"formula_full": "Mg2 W9 O13",
"formula_reduced": "Mg2W9O13",
"formula_anonymous": "A2B9C13",
"energy": -213.33235033,
"energy_per_atom": -8.888847930416667,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:18.336000Z",
"spacegroup": 2
},
{
"id": "mp-1251466",
"created_at": "2022-09-04T14:47:45.822784Z",
"structure_string": "Na7 Al12 Si12 H6 Cl1 O48\n1.0\n9.363839 -0.012842 -0.064108\n-0.011919 9.184603 -0.258964\n-0.122196 -0.517776 18.339435\nNa Al Si H Cl O\n7 12 12 6 1 48\ndirect\n0.286867 0.775798 0.115295 Na\n0.271068 0.216338 0.884514 Na\n0.221287 0.826530 0.592076 Na\n0.715847 0.225863 0.879748 Na\n0.816337 0.092737 0.444843 Na\n0.751394 0.808912 0.120228 Na\n0.771364 0.821124 0.607377 Na\n0.011022 0.767833 0.253705 Al\n0.014432 0.762092 0.753947 Al\n0.029471 0.238693 0.246536 Al\n0.025984 0.232928 0.740448 Al\n0.266015 0.503208 0.004547 Al\n0.262330 0.516520 0.504377 Al\n0.515501 0.964291 0.369695 Al\n0.514172 0.965759 0.874827 Al\n0.511738 0.032965 0.127390 Al\n0.515236 0.028601 0.625273 Al\n0.762119 0.494812 0.997778 Al\n0.748400 0.481813 0.499817 Al\n0.265482 0.994614 0.245193 Si\n0.268396 0.990135 0.744523 Si\n0.527628 0.747206 0.003549 Si\n0.515166 0.749386 0.501082 Si\n0.504879 0.250756 0.000180 Si\n0.508437 0.258193 0.497561 Si\n0.760398 0.015698 0.259000 Si\n0.763365 0.007205 0.753395 Si\n0.014573 0.531889 0.378475 Si\n0.018453 0.474710 0.120060 Si\n0.017636 0.468293 0.617892 Si\n0.015798 0.530086 0.879295 Si\n0.363135 0.159452 0.407953 H\n0.815251 0.654942 0.415634 H\n0.873210 0.346129 0.324250 H\n0.865459 0.582902 0.198389 H\n0.865876 0.581245 0.697257 H\n0.900875 0.356648 0.819917 H\n0.970295 0.902351 0.514734 Cl\n0.973257 0.379067 0.324382 O\n0.956876 0.619701 0.181893 O\n0.000209 0.385052 0.812284 O\n0.963281 0.605372 0.683718 O\n0.157925 0.541721 0.083661 O\n0.160074 0.534701 0.585071 O\n0.136186 0.488226 0.432547 O\n0.155719 0.492249 0.925543 O\n0.171967 0.136601 0.273069 O\n0.160177 0.852253 0.222939 O\n0.172551 0.136370 0.768075 O\n0.163928 0.848526 0.723021 O\n0.373304 0.951993 0.310296 O\n0.346171 0.019570 0.169346 O\n0.366669 0.966328 0.815588 O\n0.352188 0.016157 0.669265 O\n0.380635 0.371978 0.496537 O\n0.384156 0.648781 0.012970 O\n0.350839 0.334769 0.997722 O\n0.354430 0.681297 0.502833 O\n0.535099 0.185552 0.078404 O\n0.530243 0.177761 0.571237 O\n0.548958 0.820189 0.423705 O\n0.530847 0.812040 0.923950 O\n0.454176 0.128661 0.428803 O\n0.493513 0.128287 0.930895 O\n0.521440 0.871264 0.071339 O\n0.530667 0.871081 0.568025 O\n0.638439 0.355368 0.978222 O\n0.664291 0.317729 0.469857 O\n0.641236 0.630112 0.517663 O\n0.676598 0.659196 0.021648 O\n0.652400 0.007739 0.189709 O\n0.680510 0.024670 0.338340 O\n0.666559 0.019565 0.680607 O\n0.672085 0.001884 0.827531 O\n0.865131 0.157069 0.258100 O\n0.863531 0.155903 0.765730 O\n0.852681 0.863028 0.250295 O\n0.860390 0.860587 0.738491 O\n0.880108 0.452682 0.068873 O\n0.850302 0.554949 0.419856 O\n0.863772 0.501453 0.917032 O\n0.880263 0.457892 0.563973 O\n0.049467 0.344500 0.172798 O\n0.036938 0.321836 0.660514 O\n0.032811 0.668421 0.330606 O\n0.026605 0.675416 0.834979 O\n",
"nsites": 86,
"nelements": 6,
"elements": [
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"Al",
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"H",
"Cl",
"O"
],
"chemical_system": "Al-Cl-H-Na-O-Si",
"density": 1.71879450070957,
"density_atomic": 0.054571368937114506,
"volume": 1575.9179524908452,
"volume_molar": 11.03534853036147,
"formula_full": "Na7 Al12 Si12 H6 Cl1 O48",
"formula_reduced": "Na7Al12Si12H6ClO48",
"formula_anonymous": "AB6C7D12E12F48",
"energy": -630.4279692800001,
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"updated_at": "2021-11-28T01:38:21.630000Z",
"spacegroup": 1
},
{
"id": "mp-752993",
"created_at": "2022-09-04T14:47:46.059170Z",
"structure_string": "Li4 Mn3 Ni3 W2 O16\n1.0\n2.939616 5.201700 0.000000\n-2.939616 5.201700 0.000000\n0.000000 0.224057 9.749394\nLi Mn Ni W O\n4 3 3 2 16\ndirect\n0.659718 0.659718 0.904905 Li\n0.997686 0.997686 0.985999 Li\n0.006972 0.006972 0.491797 Li\n0.339625 0.339625 0.413278 Li\n0.835090 0.339578 0.215459 Mn\n0.339578 0.835090 0.215459 Mn\n0.172486 0.172486 0.715172 Mn\n0.829041 0.829041 0.213342 Ni\n0.663574 0.171516 0.712264 Ni\n0.171516 0.663574 0.712264 Ni\n0.683206 0.683206 0.489273 W\n0.333568 0.333568 0.982008 W\n0.842662 0.348243 0.591866 O\n0.524804 0.524804 0.345290 O\n0.659424 0.659424 0.111715 O\n0.001822 0.001822 0.302727 O\n0.007406 0.007406 0.800756 O\n0.348243 0.842662 0.591866 O\n0.970255 0.522603 0.357368 O\n0.522603 0.970255 0.357368 O\n0.161772 0.161772 0.092073 O\n0.833847 0.833847 0.589569 O\n0.459540 0.032836 0.843454 O\n0.032836 0.459540 0.843454 O\n0.328939 0.328939 0.613043 O\n0.645462 0.152702 0.080754 O\n0.475589 0.475589 0.854617 O\n0.152702 0.645462 0.080754 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.526639588290593,
"density_atomic": 0.09391057724185811,
"volume": 298.1559779777368,
"volume_molar": 6.412633099347826,
"formula_full": "Li4 Mn3 Ni3 W2 O16",
"formula_reduced": "Li4Mn3Ni3(WO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -212.86169914,
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"updated_at": "2021-11-28T01:38:19.310000Z",
"spacegroup": 8
},
{
"id": "mp-1112902",
"created_at": "2022-09-04T14:47:46.120141Z",
"structure_string": "Cs2 Hg1 Sb1 Cl6\n1.0\n0.000000 5.587089 5.587089\n5.587089 0.000000 5.587089\n5.587089 5.587089 0.000000\nCs Hg Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.763478 0.236522 0.236522 Cl\n0.236522 0.236522 0.763478 Cl\n0.236522 0.763478 0.763478 Cl\n0.236522 0.763478 0.236522 Cl\n0.763478 0.236522 0.763478 Cl\n0.763478 0.763478 0.236522 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.8126697358151196,
"density_atomic": 0.028669045619085388,
"volume": 348.8082628513751,
"volume_molar": 21.005724571420593,
"formula_full": "Cs2 Hg1 Sb1 Cl6",
"formula_reduced": "Cs2HgSbCl6",
"formula_anonymous": "ABC2D6",
"energy": -33.39817185,
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"spacegroup": 225
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{
"id": "mp-1228988",
"created_at": "2022-09-04T14:47:46.142700Z",
"structure_string": "Al5 Ag15\n1.0\n4.975182 -4.996738 0.000000\n4.975182 4.996738 0.000000\n-0.043207 0.000000 7.051096\nAl Ag\n5 15\ndirect\n0.688192 0.688192 0.688192 Al\n0.190384 0.317198 0.805871 Al\n0.317198 0.805871 0.190384 Al\n0.805871 0.190384 0.317198 Al\n0.058231 0.058231 0.058231 Al\n0.452646 0.198193 0.131043 Ag\n0.198193 0.131043 0.452646 Ag\n0.131043 0.452646 0.198193 Ag\n0.961230 0.803623 0.364100 Ag\n0.702983 0.874477 0.041433 Ag\n0.631518 0.542272 0.299433 Ag\n0.542272 0.299433 0.631518 Ag\n0.803623 0.364100 0.961230 Ag\n0.874477 0.041433 0.702983 Ag\n0.041433 0.702983 0.874477 Ag\n0.299433 0.631518 0.542272 Ag\n0.364099 0.961230 0.803623 Ag\n0.564636 0.935151 0.437387 Ag\n0.935151 0.437387 0.564636 Ag\n0.437387 0.564636 0.935151 Ag\n",
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{
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{
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{
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