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{
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"results": [
{
"id": "mp-1274766",
"created_at": "2022-09-04T14:43:33.779358Z",
"structure_string": "Sr8 Fe4 Sn4 O24\n1.0\n-4.061620 4.038795 4.041025\n-4.063761 -4.041593 -4.040387\n4.059280 -8.058034 8.060137\nSr Fe Sn O\n8 4 4 24\ndirect\n0.500419 0.500449 0.000793 Sr\n0.748569 0.748530 0.499127 Sr\n0.000394 0.000334 0.000829 Sr\n0.250624 0.250611 0.499175 Sr\n0.874987 0.374957 0.249931 Sr\n0.125043 0.625135 0.750095 Sr\n0.374918 0.874946 0.249908 Sr\n0.625044 0.125005 0.750084 Sr\n0.374846 0.374850 0.249629 Fe\n0.625113 0.625128 0.750329 Fe\n0.874937 0.874886 0.249756 Fe\n0.125203 0.125359 0.750391 Fe\n0.499891 0.999951 0.999897 Sn\n0.750170 0.249930 0.500113 Sn\n0.000008 0.499960 0.999911 Sn\n0.249929 0.750180 0.500112 Sn\n0.749999 0.249919 0.999910 O\n0.000040 0.500025 0.500063 O\n0.249926 0.749988 0.999899 O\n0.500042 0.000020 0.500071 O\n0.618371 0.618339 0.250191 O\n0.868091 0.868068 0.749753 O\n0.131872 0.131876 0.250258 O\n0.381653 0.381684 0.749788 O\n0.558540 0.314205 0.372883 O\n0.808288 0.563730 0.872016 O\n0.059568 0.813652 0.372979 O\n0.310178 0.063363 0.873354 O\n0.690121 0.936564 0.126731 O\n0.940280 0.186382 0.626960 O\n0.191610 0.436056 0.127779 O\n0.441491 0.685885 0.627239 O\n0.436064 0.191666 0.127803 O\n0.685863 0.441492 0.627241 O\n0.936551 0.690098 0.126719 O\n0.186336 0.940325 0.627002 O\n0.813678 0.059512 0.372998 O\n0.063347 0.310152 0.873376 O\n0.314241 0.558505 0.372882 O\n0.563755 0.808282 0.872025 O\n",
"nsites": 40,
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"elements": [
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],
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"volume": 529.2190417943756,
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"formula_full": "Sr8 Fe4 Sn4 O24",
"formula_reduced": "Sr2FeSnO6",
"formula_anonymous": "ABC2D6",
"energy": -277.14888076,
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"energy_uncorrected": -251.63688076,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:28.088000Z",
"spacegroup": 69
},
{
"id": "mp-1218274",
"created_at": "2022-09-04T14:43:17.071042Z",
"structure_string": "Sr1 La3 Mn1 O12\n1.0\n8.909350 -2.684796 0.000000\n8.909350 2.684796 0.000000\n8.100298 0.000000 4.579282\nSr La Mn O\n1 3 1 12\ndirect\n0.628263 0.628263 0.628263 Sr\n0.123797 0.123797 0.123797 La\n0.377566 0.377566 0.377566 La\n0.872400 0.872400 0.872400 La\n0.253460 0.253460 0.253460 Mn\n0.130737 0.622433 0.120275 O\n0.640896 0.113393 0.611607 O\n0.120275 0.130737 0.622433 O\n0.611607 0.640896 0.113393 O\n0.622433 0.120275 0.130737 O\n0.113393 0.611607 0.640896 O\n0.393756 0.337612 0.887572 O\n0.887517 0.866183 0.382535 O\n0.887572 0.393756 0.337612 O\n0.382535 0.887517 0.866183 O\n0.337612 0.887572 0.393756 O\n0.866183 0.382535 0.887517 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
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"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 5.694542785597967,
"density_atomic": 0.07760044724957388,
"volume": 219.0709023277356,
"volume_molar": 7.760445942575504,
"formula_full": "Sr1 La3 Mn1 O12",
"formula_reduced": "SrLa3MnO12",
"formula_anonymous": "ABC3D12",
"energy": -121.11939865,
"energy_per_atom": -7.124670508823529,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -111.20739865,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.0001404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.071000Z",
"spacegroup": 146
},
{
"id": "mp-569859",
"created_at": "2022-09-04T14:43:20.464264Z",
"structure_string": "Mn1 Tl2 Sn1 Te4\n1.0\n-4.339708 4.339708 3.550450\n4.339708 -4.339708 3.550450\n4.339708 4.339708 -3.550450\nMn Tl Sn Te\n1 2 1 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Sn\n0.570257 0.570257 0.647908 Te\n0.429743 0.077651 0.000000 Te\n0.922349 0.922349 0.352092 Te\n0.077651 0.429743 0.000000 Te\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Tl",
"Sn",
"Te"
],
"chemical_system": "Mn-Sn-Te-Tl",
"density": 6.7847085141068915,
"density_atomic": 0.029910631149451306,
"volume": 267.4634299766943,
"volume_molar": 20.133780293400704,
"formula_full": "Mn1 Tl2 Sn1 Te4",
"formula_reduced": "MnTl2SnTe4",
"formula_anonymous": "ABC2D4",
"energy": -34.0080511,
"energy_per_atom": -4.2510063875,
"energy_above_hull": null,
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"energy_uncorrected": -32.3200511,
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"updated_at": "2021-11-28T01:36:16.845000Z",
"spacegroup": 121
},
{
"id": "mp-1198189",
"created_at": "2022-09-04T14:43:19.608335Z",
"structure_string": "Rb6 Np2 H16 O18\n1.0\n-0.173277 0.000000 7.936841\n-6.217970 5.613929 0.251415\n-6.217970 -5.613929 0.251415\nRb Np H O\n6 2 16 18\ndirect\n0.460381 0.707385 0.887152 Rb\n0.039619 0.112848 0.292615 Rb\n0.539619 0.292615 0.112848 Rb\n0.960381 0.887152 0.707385 Rb\n0.250000 0.561207 0.438793 Rb\n0.750000 0.438793 0.561207 Rb\n0.000000 0.500000 0.000000 Np\n0.500000 0.000000 0.500000 Np\n0.092749 0.825985 0.058752 H\n0.407251 0.941248 0.174015 H\n0.907251 0.174015 0.941248 H\n0.592749 0.058752 0.825985 H\n0.311254 0.432411 0.780354 H\n0.188746 0.219646 0.567589 H\n0.688746 0.567589 0.219646 H\n0.811254 0.780354 0.432411 H\n0.442593 0.281368 0.755172 H\n0.057407 0.244828 0.718632 H\n0.557407 0.718632 0.244828 H\n0.942593 0.755172 0.281368 H\n0.658800 0.959864 0.100903 H\n0.841200 0.899097 0.040136 H\n0.341200 0.040136 0.899097 H\n0.158800 0.100903 0.959864 H\n0.128363 0.573021 0.807449 O\n0.371637 0.192551 0.426979 O\n0.871637 0.426979 0.192551 O\n0.628363 0.807449 0.573021 O\n0.794847 0.547019 0.894545 O\n0.705153 0.105455 0.452981 O\n0.205153 0.452981 0.105455 O\n0.294847 0.894545 0.547019 O\n0.989761 0.765889 0.084852 O\n0.510239 0.915148 0.234111 O\n0.010239 0.234111 0.915148 O\n0.489761 0.084852 0.765889 O\n0.430261 0.402115 0.752681 O\n0.069739 0.247319 0.597885 O\n0.569739 0.597885 0.247319 O\n0.930261 0.752681 0.402115 O\n0.750000 0.986569 0.013431 O\n0.250000 0.013431 0.986569 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Rb",
"Np",
"H",
"O"
],
"chemical_system": "H-Np-O-Rb",
"density": 3.872039478812097,
"density_atomic": 0.07586467777855685,
"volume": 553.6173253459899,
"volume_molar": 7.938003477162541,
"formula_full": "Rb6 Np2 H16 O18",
"formula_reduced": "Rb3NpH8O9",
"formula_anonymous": "AB3C8D9",
"energy": -253.70014237,
"energy_per_atom": -6.040479580238095,
"energy_above_hull": null,
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"energy_uncorrected": -241.33414237,
"band_gap": 1.6067,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.569000Z",
"spacegroup": 15
},
{
"id": "mp-1176303",
"created_at": "2022-09-04T14:43:23.099688Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.903216 5.156218 0.000000\n-2.903216 5.156218 0.000000\n0.000000 3.529386 9.594642\nLi Mn Co O\n9 2 5 16\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.249180 0.249180 0.753515 Li\n0.745014 0.745014 0.762784 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.750820 0.750820 0.246485 Li\n0.254986 0.254986 0.237216 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.255990 0.747505 0.756326 Co\n0.747505 0.255990 0.756326 Co\n0.000000 0.000000 0.500000 Co\n0.744010 0.252495 0.243674 Co\n0.252495 0.744010 0.243674 Co\n0.120825 0.649314 0.121698 O\n0.649314 0.120825 0.121698 O\n0.386818 0.386818 0.858138 O\n0.883850 0.883850 0.883058 O\n0.630844 0.144425 0.614775 O\n0.144425 0.630844 0.614775 O\n0.891401 0.891401 0.365679 O\n0.384787 0.384787 0.381072 O\n0.879175 0.350686 0.878302 O\n0.350686 0.879175 0.878302 O\n0.108599 0.108599 0.634321 O\n0.615213 0.615213 0.618928 O\n0.369156 0.855575 0.385225 O\n0.855575 0.369156 0.385225 O\n0.613182 0.613182 0.141862 O\n0.116150 0.116150 0.116942 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.179447604194891,
"density_atomic": 0.11139881949845551,
"volume": 287.2561858740672,
"volume_molar": 5.405928704732364,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.08635502,
"energy_per_atom": -6.471448594375,
"energy_above_hull": null,
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"energy_uncorrected": -184.56835502,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.826000Z",
"spacegroup": 12
},
{
"id": "mp-1174060",
"created_at": "2022-09-04T14:43:17.079407Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n1.458959 6.361859 0.000000\n-1.458959 6.361859 0.000000\n0.000000 6.191435 7.683464\nLi Mn Co O\n5 1 2 8\ndirect\n0.875287 0.875287 0.382365 Li\n0.626085 0.626085 0.127698 Li\n0.373915 0.373915 0.872302 Li\n0.124713 0.124713 0.617635 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.768598 0.768598 0.735162 Co\n0.231402 0.231402 0.264838 Co\n0.819840 0.819840 0.071419 O\n0.557504 0.557504 0.834291 O\n0.303543 0.303543 0.578413 O\n0.074148 0.074148 0.304216 O\n0.925852 0.925852 0.695784 O\n0.696457 0.696457 0.421587 O\n0.442496 0.442496 0.165709 O\n0.180160 0.180160 0.928581 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9060107883378707,
"density_atomic": 0.11217751092149587,
"volume": 142.6310841501656,
"volume_molar": 5.368402909398139,
"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -101.35990527,
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"updated_at": "2021-11-28T01:36:06.820000Z",
"spacegroup": 12
},
{
"id": "mp-1194158",
"created_at": "2022-09-04T14:43:20.459258Z",
"structure_string": "Er4 Mo4 Br4 O16\n1.0\n6.925120 0.000000 0.000000\n-0.507443 7.227184 0.000000\n-3.298593 -2.950066 9.993274\nEr Mo Br O\n4 4 4 16\ndirect\n0.651521 0.114535 0.730799 Er\n0.348479 0.885465 0.269201 Er\n0.385598 0.658584 0.768259 Er\n0.614402 0.341416 0.231741 Er\n0.731389 0.813239 0.133760 Mo\n0.268611 0.186761 0.866240 Mo\n0.773381 0.591490 0.627737 Mo\n0.226619 0.408510 0.372263 Mo\n0.261466 0.996967 0.518630 Br\n0.738534 0.003033 0.481370 Br\n0.191490 0.717078 0.981665 Br\n0.808510 0.282922 0.018335 Br\n0.663838 0.728763 0.957147 O\n0.336162 0.271237 0.042853 O\n0.002350 0.872894 0.206522 O\n0.997650 0.127106 0.793478 O\n0.629929 0.639673 0.201090 O\n0.370071 0.360327 0.798910 O\n0.399271 0.983127 0.817401 O\n0.600729 0.016873 0.182599 O\n0.042576 0.654094 0.671908 O\n0.957424 0.345906 0.328092 O\n0.721652 0.406854 0.700417 O\n0.278348 0.593146 0.299583 O\n0.670238 0.504516 0.449086 O\n0.329762 0.495484 0.550914 O\n0.654312 0.791563 0.703070 O\n0.345688 0.208437 0.296930 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mo",
"Br",
"O"
],
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"density": 5.40638066058349,
"density_atomic": 0.055982697510145736,
"volume": 500.154534263476,
"volume_molar": 10.75714645388177,
"formula_full": "Er4 Mo4 Br4 O16",
"formula_reduced": "ErMoBrO4",
"formula_anonymous": "ABCD4",
"energy": -219.97884228,
"energy_per_atom": -7.856387224285714,
"energy_above_hull": null,
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"band_gap": 1.9042,
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"updated_at": "2021-11-28T01:36:11.548000Z",
"spacegroup": 2
},
{
"id": "mp-1228394",
"created_at": "2022-09-04T14:43:35.396429Z",
"structure_string": "Ba2 Pr1 Sn1 O6\n1.0\n5.384038 -3.112449 0.000000\n5.384038 3.112449 0.000000\n3.584767 0.000000 5.081796\nBa Pr Sn O\n2 1 1 6\ndirect\n0.750032 0.750032 0.750032 Ba\n0.249968 0.249968 0.249968 Ba\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Sn\n0.261308 0.209613 0.764729 O\n0.209613 0.764729 0.261308 O\n0.764729 0.261308 0.209613 O\n0.738692 0.790387 0.235271 O\n0.790387 0.235271 0.738692 O\n0.235271 0.738692 0.790387 O\n",
"nsites": 10,
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"elements": [
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"Pr",
"Sn",
"O"
],
"chemical_system": "Ba-O-Pr-Sn",
"density": 6.144928111782709,
"density_atomic": 0.05871410118603478,
"volume": 170.31683697780102,
"volume_molar": 10.256719660782908,
"formula_full": "Ba2 Pr1 Sn1 O6",
"formula_reduced": "Ba2PrSnO6",
"formula_anonymous": "ABC2D6",
"energy": -70.31946495,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:24.371000Z",
"spacegroup": 148
},
{
"id": "mp-1567457",
"created_at": "2022-09-04T14:43:34.362490Z",
"structure_string": "Li8 Co4 C8 O24\n1.0\n6.661999 -0.200870 0.065605\n-2.366343 -7.780302 4.680240\n1.812549 -7.831742 -4.805905\nLi Co C O\n8 4 8 24\ndirect\n0.179979 0.961691 0.598923 Li\n0.161388 0.456091 0.101383 Li\n0.248688 0.844290 0.236684 Li\n0.251579 0.344503 0.735633 Li\n0.736144 0.508459 0.908489 Li\n0.734993 0.007781 0.409057 Li\n0.755326 0.661134 0.256617 Li\n0.754477 0.160322 0.757272 Li\n0.995318 0.000896 0.000545 Co\n0.500743 0.255494 0.249235 Co\n0.995277 0.500906 0.500784 Co\n0.499882 0.753580 0.750906 Co\n0.139330 0.291389 0.449128 C\n0.139210 0.791371 0.949173 C\n0.352543 0.200376 0.043092 C\n0.351557 0.700038 0.543758 C\n0.647933 0.305430 0.454685 C\n0.647958 0.805675 0.954845 C\n0.857877 0.213013 0.051041 C\n0.856220 0.712633 0.550690 C\n0.118429 0.411971 0.331158 O\n0.120249 0.912678 0.830802 O\n0.095259 0.289602 0.593397 O\n0.094058 0.789245 0.093552 O\n0.195255 0.175888 0.428695 O\n0.194090 0.675290 0.929172 O\n0.293158 0.180248 0.927836 O\n0.293176 0.680549 0.427943 O\n0.398293 0.344892 0.041268 O\n0.396549 0.844183 0.542753 O\n0.374930 0.083207 0.163041 O\n0.374145 0.582697 0.663354 O\n0.627011 0.424707 0.334904 O\n0.624184 0.924141 0.835986 O\n0.611020 0.165262 0.450784 O\n0.614040 0.666025 0.950293 O\n0.817846 0.334531 0.071399 O\n0.812644 0.832758 0.571131 O\n0.696997 0.323202 0.574634 O\n0.697063 0.824008 0.074604 O\n0.896347 0.215134 0.907555 O\n0.897558 0.715280 0.406749 O\n0.870224 0.088749 0.170280 O\n0.868947 0.588395 0.669903 O\n",
"nsites": 44,
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"elements": [
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],
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