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{
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"results": [
{
"id": "mp-777785",
"created_at": "2022-09-04T14:41:49.384580Z",
"structure_string": "Li4 Fe4 F16\n1.0\n-5.107969 5.107969 3.002005\n5.107969 -5.107969 3.002005\n5.107969 5.107969 -3.002005\nLi Fe F\n4 4 16\ndirect\n0.562410 0.875000 0.187410 Li\n0.625000 0.437590 0.312590 Li\n0.125000 0.312410 0.687410 Li\n0.687590 0.375000 0.812590 Li\n0.089303 0.875000 0.714303 Fe\n0.625000 0.910697 0.785697 Fe\n0.125000 0.839303 0.214303 Fe\n0.160697 0.375000 0.285697 Fe\n0.056773 0.823530 0.448453 F\n0.771335 0.513002 0.605538 F\n0.342536 0.236998 0.758333 F\n0.874923 0.926470 0.733243 F\n0.073530 0.806773 0.948453 F\n0.176470 0.624923 0.233243 F\n0.834203 0.228665 0.741667 F\n0.415797 0.657464 0.894462 F\n0.486998 0.092536 0.258333 F\n0.763002 0.521335 0.105538 F\n0.858320 0.125077 0.051547 F\n0.391680 0.943227 0.766757 F\n0.193227 0.141680 0.266757 F\n0.478665 0.584203 0.241667 F\n0.907464 0.165797 0.394462 F\n0.375077 0.608320 0.551547 F\n",
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"elements": [
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"Fe",
"F"
],
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"volume": 313.30542026491776,
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"formula_full": "Li4 Fe4 F16",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
"energy": -138.39956424000002,
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"spacegroup": 122
},
{
"id": "mp-1226373",
"created_at": "2022-09-04T14:41:49.262454Z",
"structure_string": "Cr12 Sb4 As8\n1.0\n3.697590 0.000000 0.000000\n0.000000 8.696758 0.000000\n0.000000 2.949097 12.969180\nCr Sb As\n12 4 8\ndirect\n0.000000 0.027513 0.735239 Cr\n0.000000 0.354687 0.075711 Cr\n0.000000 0.694766 0.400772 Cr\n0.000000 0.826312 0.589563 Cr\n0.000000 0.147730 0.929230 Cr\n0.000000 0.494011 0.257850 Cr\n0.500000 0.294801 0.597768 Cr\n0.500000 0.638762 0.932448 Cr\n0.500000 0.963695 0.264010 Cr\n0.500000 0.531698 0.733641 Cr\n0.500000 0.850554 0.081247 Cr\n0.500000 0.182884 0.415247 Cr\n0.000000 0.850312 0.931653 Sb\n0.000000 0.182694 0.268130 Sb\n0.000000 0.516688 0.592677 Sb\n0.000000 0.458477 0.874825 Sb\n0.000000 0.795502 0.212186 As\n0.000000 0.128463 0.546240 As\n0.500000 0.146031 0.067887 As\n0.500000 0.482203 0.399196 As\n0.500000 0.819726 0.731561 As\n0.500000 0.537272 0.121350 As\n0.500000 0.870400 0.453648 As\n0.500000 0.204820 0.787920 As\n",
"nsites": 24,
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"elements": [
"Cr",
"Sb",
"As"
],
"chemical_system": "As-Cr-Sb",
"density": 6.8100373731779325,
"density_atomic": 0.05754698630301681,
"volume": 417.0505102322246,
"volume_molar": 10.464736986034488,
"formula_full": "Cr12 Sb4 As8",
"formula_reduced": "Cr3SbAs2",
"formula_anonymous": "AB2C3",
"energy": -171.64806793,
"energy_per_atom": -7.1520028304166665,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 30.3541487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.666000Z",
"spacegroup": 6
},
{
"id": "mp-1227166",
"created_at": "2022-09-04T14:41:49.266974Z",
"structure_string": "Ca2 Nd2 Mn4 O12\n1.0\n5.454271 0.000000 0.000000\n0.000000 5.527028 0.000000\n0.000000 0.000000 7.695585\nCa Nd Mn O\n2 2 4 12\ndirect\n0.506596 0.292551 0.500000 Ca\n0.006596 0.707449 0.000000 Ca\n0.989813 0.794307 0.500000 Nd\n0.489813 0.205693 0.000000 Nd\n0.999674 0.252075 0.749825 Mn\n0.499674 0.747925 0.249825 Mn\n0.999674 0.252075 0.250175 Mn\n0.499674 0.747925 0.750175 Mn\n0.423166 0.731288 0.500000 O\n0.077130 0.230651 0.500000 O\n0.577130 0.769349 0.000000 O\n0.923166 0.268712 0.000000 O\n0.791044 0.541353 0.711309 O\n0.710930 0.039118 0.291819 O\n0.210930 0.960882 0.208181 O\n0.291044 0.458647 0.788691 O\n0.210930 0.960882 0.791819 O\n0.291044 0.458647 0.211309 O\n0.791044 0.541353 0.288691 O\n0.710930 0.039118 0.708181 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Nd",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-Nd-O",
"density": 5.5858334553703015,
"density_atomic": 0.08621046330692307,
"volume": 231.99040154553856,
"volume_molar": 6.985394265380774,
"formula_full": "Ca2 Nd2 Mn4 O12",
"formula_reduced": "CaNdMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -164.59632327000003,
"energy_per_atom": -8.2298161635,
"energy_above_hull": null,
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"energy_uncorrected": -149.68032327,
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"updated_at": "2021-11-28T01:35:29.252000Z",
"spacegroup": 31
},
{
"id": "mp-729906",
"created_at": "2022-09-04T14:41:49.438069Z",
"structure_string": "Pu2 Co2 H48 C8 N12 O26\n1.0\n8.127976 0.031504 -1.567335\n-2.969721 7.826340 -1.782052\n0.040280 -0.035009 14.608605\nPu Co H C N O\n2 2 48 8 12 26\ndirect\n0.640233 0.487776 0.635487 Pu\n0.359767 0.512224 0.364513 Pu\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.305019 0.925027 0.861900 H\n0.694981 0.074973 0.138100 H\n0.281719 0.947146 0.970744 H\n0.718281 0.052854 0.029256 H\n0.152905 0.763504 0.028287 H\n0.847095 0.236496 0.971713 H\n0.213880 0.933969 0.112327 H\n0.786120 0.066031 0.887673 H\n0.863906 0.865482 0.771121 H\n0.136094 0.134518 0.228879 H\n0.040348 0.968644 0.852554 H\n0.959652 0.031356 0.147446 H\n0.909139 0.707642 0.526605 H\n0.090861 0.292358 0.473395 H\n0.803256 0.693754 0.416309 H\n0.196744 0.306246 0.583691 H\n0.010252 0.703073 0.436621 H\n0.989748 0.296927 0.563379 H\n0.676811 0.925360 0.491201 H\n0.323189 0.074640 0.508799 H\n0.781624 0.908600 0.594374 H\n0.218376 0.091400 0.405626 H\n0.789916 0.101818 0.582206 H\n0.210084 0.898182 0.417794 H\n0.746687 0.891118 0.349889 H\n0.253313 0.108882 0.650111 H\n0.850687 0.091613 0.361136 H\n0.149313 0.908387 0.638864 H\n0.929716 0.942472 0.315295 H\n0.070284 0.057528 0.684705 H\n0.217161 0.389097 0.050396 H\n0.782839 0.610903 0.949604 H\n0.169168 0.386325 0.934190 H\n0.830832 0.613675 0.065810 H\n0.235594 0.235672 0.966603 H\n0.764406 0.764328 0.033397 H\n0.486424 0.780774 0.979467 H\n0.513576 0.219226 0.020533 H\n0.470074 0.659676 0.870824 H\n0.529926 0.340324 0.129176 H\n0.296879 0.627006 0.915823 H\n0.703121 0.372994 0.084177 H\n0.575161 0.406004 0.841065 H\n0.424839 0.593996 0.158935 H\n0.482835 0.235081 0.874070 H\n0.517165 0.764919 0.125930 H\n0.359631 0.334594 0.825022 H\n0.640369 0.665406 0.174978 H\n0.980710 0.402089 0.746167 C\n0.019290 0.597911 0.253833 C\n0.939065 0.513760 0.831171 C\n0.060935 0.486240 0.168829 C\n0.406977 0.728203 0.707001 C\n0.593023 0.271797 0.292999 C\n0.368482 0.702165 0.595117 C\n0.631518 0.297835 0.404883 C\n0.923522 0.748107 0.466220 N\n0.076478 0.251893 0.533780 N\n0.788541 0.983393 0.547754 N\n0.211459 0.016607 0.452246 N\n0.870441 0.980765 0.367140 N\n0.129559 0.019235 0.632860 N\n0.253229 0.363198 0.986604 N\n0.746771 0.636802 0.013396 N\n0.431386 0.658411 0.934163 N\n0.568614 0.341589 0.065837 N\n0.477455 0.352010 0.871127 N\n0.522545 0.647990 0.128873 N\n0.468869 0.287990 0.630711 O\n0.531131 0.712010 0.369289 O\n0.808648 0.691922 0.642102 O\n0.191352 0.308078 0.357898 O\n0.869697 0.362408 0.662801 O\n0.130303 0.637592 0.337199 O\n0.791548 0.536696 0.811072 O\n0.208452 0.463304 0.188928 O\n0.111298 0.358058 0.763049 O\n0.888702 0.641942 0.236951 O\n0.048651 0.571493 0.912940 O\n0.951349 0.428507 0.087060 O\n0.509267 0.654960 0.741504 O\n0.490733 0.345040 0.258496 O\n0.420469 0.587156 0.548597 O\n0.579531 0.412844 0.451403 O\n0.335210 0.815094 0.752955 O\n0.664790 0.184906 0.247045 O\n0.292662 0.785180 0.556148 O\n0.707338 0.214820 0.443852 O\n0.280716 0.999631 0.915589 O\n0.719284 0.000369 0.084411 O\n0.256915 0.863778 0.066671 O\n0.743085 0.136222 0.933329 O\n0.927794 0.976041 0.820195 O\n0.072206 0.023959 0.179805 O\n",
"nsites": 98,
"nelements": 6,
"elements": [
"Pu",
"Co",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-Pu",
"density": 2.381384252420824,
"density_atomic": 0.10532248625260432,
"volume": 930.4755659200624,
"volume_molar": 5.717811052766606,
"formula_full": "Pu2 Co2 H48 C8 N12 O26",
"formula_reduced": "PuCoH24C4N6O13",
"formula_anonymous": "ABC4D6E13F24",
"energy": -617.0787185500001,
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"updated_at": "2021-11-28T01:35:25.326000Z",
"spacegroup": 2
},
{
"id": "mp-26870",
"created_at": "2022-09-04T14:41:49.545461Z",
"structure_string": "Li2 Cr4 P6 O24\n1.0\n6.160933 5.954416 0.000000\n-6.160933 5.954416 0.000000\n0.000000 2.455858 5.757120\nLi Cr P O\n2 4 6 24\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.939801 0.621586 0.137264 Cr\n0.621586 0.939801 0.637264 Cr\n0.378414 0.060199 0.362736 Cr\n0.060199 0.378414 0.862736 Cr\n0.276568 0.723432 0.750000 P\n0.354282 0.161610 0.855081 P\n0.645718 0.838390 0.144919 P\n0.723432 0.276568 0.250000 P\n0.161610 0.354282 0.355081 P\n0.838390 0.645718 0.644919 P\n0.962534 0.640039 0.413028 O\n0.807250 0.827770 0.613088 O\n0.547454 0.250661 0.229419 O\n0.939234 0.591538 0.827623 O\n0.060766 0.408462 0.172377 O\n0.037466 0.359961 0.586972 O\n0.192750 0.172230 0.386912 O\n0.147795 0.739323 0.969449 O\n0.260677 0.852205 0.530551 O\n0.172230 0.192750 0.886912 O\n0.317939 0.462825 0.283945 O\n0.359961 0.037466 0.086972 O\n0.250661 0.547454 0.729419 O\n0.739323 0.147795 0.469449 O\n0.537175 0.682061 0.216055 O\n0.452546 0.749339 0.770581 O\n0.408462 0.060766 0.672377 O\n0.462825 0.317939 0.783945 O\n0.591538 0.939234 0.327623 O\n0.749339 0.452546 0.270581 O\n0.640039 0.962534 0.913028 O\n0.682061 0.537175 0.716055 O\n0.827770 0.807250 0.113088 O\n0.852205 0.260677 0.030551 O\n",
"nsites": 36,
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"elements": [
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"volume": 422.397108300821,
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"formula_full": "Li2 Cr4 P6 O24",
"formula_reduced": "LiCr2(PO4)3",
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"energy": -279.7514331,
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"spacegroup": 15
},
{
"id": "mp-759519",
"created_at": "2022-09-04T14:41:49.271909Z",
"structure_string": "Li8 V4 C8 O24\n1.0\n0.000000 7.555412 7.632653\n4.860585 0.000000 7.632653\n4.860585 7.555412 0.000000\nLi V C O\n8 4 8 24\ndirect\n0.446056 0.878202 0.372638 Li\n0.371798 0.803944 0.946896 Li\n0.877362 0.946896 0.803944 Li\n0.890622 0.831158 0.406277 Li\n0.843723 0.378057 0.359378 Li\n0.303104 0.372638 0.878202 Li\n0.871943 0.406277 0.831158 Li\n0.418842 0.359378 0.378057 Li\n0.874444 0.657907 0.093297 V\n0.156703 0.875648 0.375556 V\n0.374352 0.093297 0.657907 V\n0.592093 0.375556 0.875648 V\n0.601683 0.652322 0.560987 C\n0.154691 0.677011 0.105799 C\n0.597678 0.648317 0.064992 C\n0.185008 0.560987 0.652322 C\n0.062499 0.105799 0.677011 C\n0.572989 0.095309 0.187501 C\n0.144201 0.187501 0.095309 C\n0.689013 0.064992 0.648317 C\n0.299707 0.551162 0.967697 O\n0.665019 0.661746 0.383465 O\n0.763041 0.580028 0.020342 O\n0.475368 0.799435 0.676018 O\n0.990157 0.714670 0.181585 O\n0.588254 0.584981 0.960230 O\n0.229658 0.613411 0.486959 O\n0.049178 0.676018 0.799435 O\n0.450565 0.774632 0.200822 O\n0.181434 0.967697 0.551162 O\n0.168210 0.772691 0.172980 O\n0.698838 0.950293 0.068566 O\n0.886119 0.172980 0.772691 O\n0.477309 0.081790 0.363881 O\n0.866535 0.960230 0.584981 O\n0.282303 0.068566 0.950293 O\n0.068415 0.136412 0.259843 O\n0.535330 0.259843 0.136412 O\n0.636589 0.020342 0.580028 O\n0.077020 0.363881 0.081790 O\n0.573982 0.200822 0.774632 O\n0.113588 0.181585 0.714670 O\n0.669972 0.486959 0.613411 O\n0.289770 0.383465 0.661746 O\n",
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"volume": 560.5988573918496,
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"formula_full": "Li8 V4 C8 O24",
"formula_reduced": "Li2V(CO3)2",
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},
{
"id": "mp-660213",
"created_at": "2022-09-04T14:41:49.696243Z",
"structure_string": "Cs4 Mn2 Te4\n1.0\n7.288990 0.000000 0.000000\n-0.010568 8.036194 0.000000\n-3.614710 -4.020798 7.727537\nCs Mn Te\n4 2 4\ndirect\n0.144704 0.184831 0.289086 Cs\n0.353815 0.476127 0.704815 Cs\n0.641281 0.527830 0.288162 Cs\n0.856639 0.814755 0.712070 Cs\n0.748365 0.004049 0.997438 Mn\n0.250664 0.001209 0.997590 Mn\n0.903939 0.280312 0.801090 Te\n0.402274 0.921857 0.799781 Te\n0.596915 0.082102 0.195270 Te\n0.094685 0.724586 0.193627 Te\n",
"nsites": 10,
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"elements": [
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"Mn",
"Te"
],
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"density": 4.2257541154216245,
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"volume": 452.6461804104187,
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"formula_full": "Cs4 Mn2 Te4",
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"formula_anonymous": "AB2C2",
"energy": -32.93936474,
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"spacegroup": 8
},
{
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