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{
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"results": [
{
"id": "mp-667397",
"created_at": "2022-09-04T14:48:12.523140Z",
"structure_string": "P4 Ru16 C60 O56 F12\n1.0\n10.024298 0.000000 0.000000\n-3.640026 16.204213 0.000000\n-3.131498 -6.315368 15.367241\nP Ru C O F\n4 16 60 56 12\ndirect\n0.219230 0.539844 0.741918 P\n0.780770 0.460156 0.258082 P\n0.196584 0.950844 0.205538 P\n0.803416 0.049156 0.794462 P\n0.180553 0.582230 0.884622 Ru\n0.896958 0.606327 0.362821 Ru\n0.819447 0.417770 0.115378 Ru\n0.393622 0.013010 0.162395 Ru\n0.226429 0.401461 0.810685 Ru\n0.943615 0.955674 0.736446 Ru\n0.056385 0.044326 0.263554 Ru\n0.773571 0.598539 0.189315 Ru\n0.374664 0.126034 0.330805 Ru\n0.399394 0.945101 0.297888 Ru\n0.606378 0.986990 0.837605 Ru\n0.404273 0.476609 0.717091 Ru\n0.600606 0.054899 0.702112 Ru\n0.625336 0.873966 0.669195 Ru\n0.103042 0.393673 0.637179 Ru\n0.595727 0.523391 0.282909 Ru\n0.401376 0.830791 0.230027 C\n0.372476 0.083975 0.426787 C\n0.586367 0.095916 0.906769 C\n0.205423 0.632987 0.701196 C\n0.377297 0.165893 0.230942 C\n0.092630 0.609733 0.392114 C\n0.005011 0.147842 0.329604 C\n0.807220 0.602214 0.082007 C\n0.331456 0.898497 0.377183 C\n0.413633 0.904084 0.093231 C\n0.901539 0.729371 0.421785 C\n0.673201 0.770080 0.608000 C\n0.063002 0.998810 0.357440 C\n0.593415 0.071684 0.180748 C\n0.465908 0.371340 0.670676 C\n0.930530 0.160041 0.877832 C\n0.406585 0.928316 0.819252 C\n0.598624 0.169209 0.769973 C\n0.387863 0.630441 0.935543 C\n0.422639 0.434039 0.208399 C\n0.069470 0.839959 0.122168 C\n0.566993 0.483995 0.372672 C\n0.977386 0.521941 0.825911 C\n0.575978 0.176560 0.376780 C\n0.794577 0.367013 0.298804 C\n0.627524 0.916025 0.573213 C\n0.872452 0.579422 0.460719 C\n0.696030 0.969008 0.938004 C\n0.061617 0.088690 0.169716 C\n0.249953 0.286327 0.765454 C\n0.622703 0.834107 0.769058 C\n0.433007 0.516005 0.627328 C\n0.018211 0.345593 0.747816 C\n0.750047 0.713673 0.234546 C\n0.326799 0.229920 0.392000 C\n0.424022 0.823440 0.623220 C\n0.994989 0.852158 0.670396 C\n0.938383 0.911310 0.830284 C\n0.844559 0.303392 0.105196 C\n0.303970 0.030992 0.061996 C\n0.842183 0.416985 0.002959 C\n0.155441 0.696608 0.894804 C\n0.435372 0.450104 0.860662 C\n0.868911 0.962544 0.201766 C\n0.564628 0.549896 0.139338 C\n0.394534 0.014999 0.653086 C\n0.022614 0.478059 0.174089 C\n0.907370 0.390267 0.607886 C\n0.612137 0.369559 0.064457 C\n0.534092 0.628660 0.329324 C\n0.668544 0.101503 0.622817 C\n0.605466 0.985001 0.346914 C\n0.981789 0.654407 0.252184 C\n0.157817 0.583015 0.997041 C\n0.127548 0.420578 0.539281 C\n0.131089 0.037456 0.798234 C\n0.577361 0.565961 0.791601 C\n0.192780 0.397786 0.917993 C\n0.936998 0.001190 0.642560 C\n0.098461 0.270629 0.578215 C\n0.972754 0.208794 0.366804 O\n0.098965 0.198079 0.542796 O\n0.865420 0.565985 0.523197 O\n0.143191 0.585064 0.063763 O\n0.737712 0.784560 0.260956 O\n0.057104 0.969088 0.410050 O\n0.315358 0.380220 0.166356 O\n0.262288 0.215440 0.739044 O\n0.096994 0.696944 0.260378 O\n0.500549 0.308468 0.641432 O\n0.210774 0.612300 0.413278 O\n0.596255 0.240559 0.808657 O\n0.696947 0.209429 0.408982 O\n0.499451 0.691532 0.358568 O\n0.857138 0.490707 0.791630 O\n0.027246 0.791206 0.633196 O\n0.243898 0.086390 0.834744 O\n0.618371 0.781355 0.801338 O\n0.756102 0.913610 0.165256 O\n0.508370 0.662348 0.968682 O\n0.171436 0.389212 0.980263 O\n0.943080 0.886650 0.886829 O\n0.142862 0.509293 0.208370 O\n0.253550 0.037519 0.997657 O\n0.307893 0.295100 0.432983 O\n0.861811 0.235748 0.100872 O\n0.403745 0.759441 0.191343 O\n0.856809 0.414936 0.936237 O\n0.828564 0.610788 0.019737 O\n0.903006 0.303056 0.739622 O\n0.454220 0.537416 0.092162 O\n0.138189 0.764252 0.899128 O\n0.901035 0.801921 0.457204 O\n0.429455 0.840228 0.046571 O\n0.712559 0.104441 0.189055 O\n0.789226 0.387700 0.586722 O\n0.293656 0.868548 0.425345 O\n0.375504 0.084928 0.496379 O\n0.134580 0.434015 0.476803 O\n0.381629 0.218645 0.198662 O\n0.545780 0.462584 0.907838 O\n0.303053 0.790571 0.591018 O\n0.570545 0.159772 0.953429 O\n0.706344 0.131452 0.574655 O\n0.942896 0.030912 0.589950 O\n0.746450 0.962481 0.002343 O\n0.271598 0.993823 0.627076 O\n0.491630 0.337652 0.031318 O\n0.684642 0.619780 0.833644 O\n0.624496 0.915072 0.503621 O\n0.541162 0.455615 0.424215 O\n0.728402 0.006177 0.372924 O\n0.056920 0.113350 0.113171 O\n0.692107 0.704900 0.567017 O\n0.287441 0.895559 0.810945 O\n0.458838 0.544385 0.575785 O\n0.137826 0.779614 0.088493 F\n0.690921 0.288381 0.246027 F\n0.988783 0.850191 0.053696 F\n0.011217 0.149809 0.946304 F\n0.976359 0.800734 0.158859 F\n0.862174 0.220386 0.911507 F\n0.023641 0.199266 0.841141 F\n0.781206 0.385119 0.381194 F\n0.077339 0.649351 0.700975 F\n0.218794 0.614881 0.618806 F\n0.309079 0.711619 0.753973 F\n0.922661 0.350649 0.299025 F\n",
"nsites": 148,
"nelements": 5,
"elements": [
"P",
"Ru",
"C",
"O",
"F"
],
"chemical_system": "C-F-O-P-Ru",
"density": 2.3852485558402585,
"density_atomic": 0.05929033458390702,
"volume": 2496.1910071624247,
"volume_molar": 10.15703622228263,
"formula_full": "P4 Ru16 C60 O56 F12",
"formula_reduced": "PRu4C15O14F3",
"formula_anonymous": "AB3C4D14E15",
"energy": -1178.32186653,
"energy_per_atom": -7.961634233310812,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1134.30586653,
"band_gap": 2.823,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1571901,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.307000Z",
"spacegroup": 2
},
{
"id": "mp-27840",
"created_at": "2022-09-04T14:48:12.532758Z",
"structure_string": "Cr3 Se4\n1.0\n1.839794 6.669815 0.000000\n-1.839794 6.669815 0.000000\n0.000000 2.940648 5.723338\nCr Se\n3 4\ndirect\n0.500000 0.500000 0.500000 Cr\n0.761685 0.761685 0.217740 Cr\n0.238315 0.238315 0.782260 Cr\n0.134260 0.134260 0.522731 Se\n0.865740 0.865740 0.477269 Se\n0.622803 0.622803 0.048954 Se\n0.377197 0.377197 0.951046 Se\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Cr",
"Se"
],
"chemical_system": "Cr-Se",
"density": 5.577899781876997,
"density_atomic": 0.049835137803882074,
"volume": 140.4631412387649,
"volume_molar": 12.084125830451473,
"formula_full": "Cr3 Se4",
"formula_reduced": "Cr3Se4",
"formula_anonymous": "A3B4",
"energy": -48.30986391,
"energy_per_atom": -6.901409129999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -46.42186391,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 9.9945388,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:35.789000Z",
"spacegroup": 12
},
{
"id": "mp-1221598",
"created_at": "2022-09-04T14:48:12.533839Z",
"structure_string": "Mn2 Te2 Pb4 O12\n1.0\n-4.097399 4.097402 -0.000002\n-4.097394 -4.097398 0.000003\n-0.000002 -0.000005 8.189524\nMn Te Pb O\n2 2 4 12\ndirect\n0.999990 0.500001 0.249993 Mn\n0.500009 0.000000 0.749993 Mn\n0.500000 0.000000 0.250001 Te\n0.999999 0.500000 0.750000 Te\n0.000004 0.000001 0.999998 Pb\n0.500000 0.500000 0.500003 Pb\n0.000001 0.999998 0.500003 Pb\n0.500000 0.500001 0.000001 Pb\n0.499999 0.000000 0.488517 O\n0.000000 0.500000 0.988519 O\n0.500000 0.000000 0.011484 O\n0.000000 0.500000 0.511482 O\n0.738442 0.761558 0.250001 O\n0.238438 0.261561 0.750001 O\n0.261557 0.238442 0.250000 O\n0.761561 0.738439 0.750001 O\n0.261557 0.761558 0.250001 O\n0.761561 0.261561 0.750001 O\n0.738442 0.238442 0.250000 O\n0.238438 0.738439 0.750001 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"Te",
"Pb",
"O"
],
"chemical_system": "Mn-O-Pb-Te",
"density": 8.368858644854168,
"density_atomic": 0.07273190868332613,
"volume": 274.98247140852254,
"volume_molar": 8.279915746773991,
"formula_full": "Mn2 Te2 Pb4 O12",
"formula_reduced": "MnTe(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -131.73703398,
"energy_per_atom": -6.586851699,
"energy_above_hull": null,
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"energy_uncorrected": -120.15703398,
"band_gap": 1.0191,
"is_gap_direct": true,
"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.508000Z",
"spacegroup": 225
},
{
"id": "mp-615537",
"created_at": "2022-09-04T14:48:12.538563Z",
"structure_string": "Pd8 C16 Cl8 O16\n1.0\n-7.475472 7.475472 4.888752\n7.475472 -7.475472 4.888752\n7.475472 7.475472 -4.888752\nPd C Cl O\n8 16 8 16\ndirect\n0.772845 0.398796 0.080669 Pd\n0.942177 0.068127 0.419331 Pd\n0.477155 0.057823 0.125950 Pd\n0.601204 0.681873 0.374050 Pd\n0.307823 0.227155 0.625950 Pd\n0.931873 0.351204 0.874050 Pd\n0.648796 0.522845 0.580669 Pd\n0.318127 0.692177 0.919331 Pd\n0.259890 0.255927 0.775739 C\n0.480188 0.484151 0.224261 C\n0.505927 0.009890 0.275739 C\n0.019253 0.113235 0.280489 C\n0.769812 0.494073 0.503963 C\n0.734151 0.230188 0.724261 C\n0.886765 0.167254 0.906018 C\n0.990110 0.265849 0.496037 C\n0.515849 0.740110 0.996037 C\n0.744073 0.519812 0.003963 C\n0.363235 0.769253 0.780489 C\n0.261236 0.980747 0.093982 C\n0.832746 0.738764 0.719511 C\n0.417254 0.636765 0.406018 C\n0.988764 0.582746 0.219511 C\n0.230747 0.011236 0.593982 C\n0.203059 0.548575 0.067579 Cl\n0.480995 0.135480 0.932421 Cl\n0.046941 0.614520 0.845516 Cl\n0.798575 0.953059 0.567579 Cl\n0.864520 0.796941 0.345516 Cl\n0.385480 0.230995 0.432421 Cl\n0.451425 0.519005 0.654484 Cl\n0.769005 0.201425 0.154484 Cl\n0.745814 0.607773 0.970652 O\n0.392226 0.362879 0.138041 O\n0.612879 0.142227 0.638041 O\n0.224838 0.254186 0.861959 O\n0.072857 0.171142 0.210932 O\n0.025162 0.387121 0.529348 O\n0.857773 0.495814 0.470652 O\n0.111925 0.710210 0.289068 O\n0.421142 0.822857 0.710932 O\n0.828858 0.039790 0.901715 O\n0.289790 0.578858 0.401715 O\n0.138075 0.927143 0.098285 O\n0.177143 0.888075 0.598285 O\n0.637121 0.775162 0.029348 O\n0.504186 0.974838 0.361959 O\n0.960210 0.861925 0.789068 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-O-Pd",
"density": 2.405662616859383,
"density_atomic": 0.04392441651801165,
"volume": 1092.786286194994,
"volume_molar": 13.710235075133125,
"formula_full": "Pd8 C16 Cl8 O16",
"formula_reduced": "PdC2ClO2",
"formula_anonymous": "ABC2D2",
"energy": -319.80197984,
"energy_per_atom": -6.662541246666667,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -303.89797984,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.195000Z",
"spacegroup": 122
},
{
"id": "mp-1273740",
"created_at": "2022-09-04T14:48:12.539203Z",
"structure_string": "Li4 Fe2 W2 O12\n1.0\n0.001673 2.843500 -4.195679\n-0.598372 -6.205077 -4.332571\n-5.388236 0.001103 0.002917\nLi Fe W O\n4 2 2 12\ndirect\n0.998495 0.286734 0.581508 Li\n0.498495 0.786734 0.081497 Li\n0.499713 0.286316 0.073015 Li\n0.999691 0.786328 0.573040 Li\n0.501309 0.504663 0.504338 Fe\n0.001301 0.004640 0.004282 Fe\n0.501492 0.002935 0.505037 W\n0.001468 0.502925 0.005016 W\n0.198508 0.927935 0.295863 O\n0.698479 0.427914 0.795838 O\n0.182354 0.552093 0.676911 O\n0.682345 0.052130 0.176907 O\n0.115809 0.255642 0.980576 O\n0.615837 0.755648 0.480570 O\n0.374569 0.237855 0.479117 O\n0.874582 0.737873 0.979120 O\n0.308300 0.931409 0.800249 O\n0.808280 0.431411 0.300212 O\n0.319500 0.549992 0.174658 O\n0.819473 0.050017 0.674640 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Fe",
"W",
"O"
],
"chemical_system": "Fe-Li-O-W",
"density": 5.61732523352077,
"density_atomic": 0.09677306967105907,
"volume": 206.66906679701196,
"volume_molar": 6.222951054947242,
"formula_full": "Li4 Fe2 W2 O12",
"formula_reduced": "Li2FeWO6",
"formula_anonymous": "ABC2D6",
"energy": -149.5809526,
"energy_per_atom": -7.479047629999999,
"energy_above_hull": null,
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"energy_uncorrected": -127.9489526,
"band_gap": 0.0854000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.795000Z",
"spacegroup": 1
},
{
"id": "mp-1220258",
"created_at": "2022-09-04T14:48:12.580274Z",
"structure_string": "Nd3 Ga6 Ni9\n1.0\n4.446228 -7.701093 0.000000\n4.446228 7.701093 0.000000\n0.000000 0.000000 4.149631\nNd Ga Ni\n3 6 9\ndirect\n0.333333 0.666667 0.500000 Nd\n0.666667 0.333333 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.484058 0.000000 0.000000 Ga\n0.000000 0.484058 0.000000 Ga\n0.515942 0.515942 0.000000 Ga\n0.726634 0.000000 0.500000 Ga\n0.000000 0.726634 0.500000 Ga\n0.273366 0.273366 0.500000 Ga\n0.194832 0.369747 0.000000 Ni\n0.630253 0.825085 0.000000 Ni\n0.174915 0.805168 0.000000 Ni\n0.825085 0.630253 0.000000 Ni\n0.805168 0.174915 0.000000 Ni\n0.369747 0.194832 0.000000 Ni\n0.292339 0.000000 0.500000 Ni\n0.000000 0.292339 0.500000 Ni\n0.707661 0.707661 0.500000 Ni\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Nd",
"Ga",
"Ni"
],
"chemical_system": "Ga-Nd-Ni",
"density": 8.059826807349571,
"density_atomic": 0.06334158589287472,
"volume": 284.17349749408174,
"volume_molar": 9.50740445650482,
"formula_full": "Nd3 Ga6 Ni9",
"formula_reduced": "NdGa2Ni3",
"formula_anonymous": "AB2C3",
"energy": -93.84561962,
"energy_per_atom": -5.213645534444444,
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"updated_at": "2021-11-28T01:38:40.979000Z",
"spacegroup": 189
},
{
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