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{
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"results": [
{
"id": "mp-1228909",
"created_at": "2022-09-04T14:48:07.055800Z",
"structure_string": "Al3 Si1 Pd4\n1.0\n3.438893 -3.474753 0.000000\n3.438893 3.474753 0.000000\n-0.072094 0.000000 4.888220\nAl Si Pd\n3 1 4\ndirect\n0.342315 0.157367 0.650096 Al\n0.157367 0.650096 0.342315 Al\n0.650096 0.342315 0.157367 Al\n0.843705 0.843705 0.843705 Si\n0.143432 0.143432 0.143432 Pd\n0.655440 0.851448 0.356197 Pd\n0.851448 0.356197 0.655440 Pd\n0.356197 0.655440 0.851448 Pd\n",
"nsites": 8,
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"density": 7.600534887620268,
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"spacegroup": 146
},
{
"id": "mp-1044413",
"created_at": "2022-09-04T14:48:06.329121Z",
"structure_string": "Zn4 Fe4 Bi4 O20\n1.0\n10.499317 0.000000 0.000000\n0.000000 5.349085 0.000000\n0.000000 2.761627 8.066957\nZn Fe Bi O\n4 4 4 20\ndirect\n0.099469 0.527747 0.837274 Zn\n0.900531 0.472253 0.162726 Zn\n0.599469 0.472253 0.662726 Zn\n0.400531 0.527747 0.337274 Zn\n0.387558 0.134837 0.058468 Fe\n0.612442 0.865163 0.941532 Fe\n0.887558 0.865163 0.441532 Fe\n0.112442 0.134837 0.558468 Fe\n0.896704 0.036015 0.842687 Bi\n0.103296 0.963985 0.157313 Bi\n0.603296 0.036015 0.342687 Bi\n0.396704 0.963985 0.657313 Bi\n0.953321 0.869087 0.653877 O\n0.028567 0.324378 0.690486 O\n0.790826 0.182475 0.304498 O\n0.456473 0.761890 0.483846 O\n0.719043 0.716294 0.496770 O\n0.780957 0.716294 0.996770 O\n0.471433 0.324378 0.190486 O\n0.528567 0.675622 0.809514 O\n0.543527 0.238110 0.516154 O\n0.453321 0.130913 0.846123 O\n0.280957 0.283706 0.503230 O\n0.046679 0.130913 0.346123 O\n0.546679 0.869087 0.153877 O\n0.219043 0.283706 0.003230 O\n0.956473 0.238110 0.016154 O\n0.043527 0.761890 0.983846 O\n0.209174 0.817525 0.695502 O\n0.971433 0.675622 0.309514 O\n0.290826 0.817525 0.195502 O\n0.709174 0.182475 0.804498 O\n",
"nsites": 32,
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"elements": [
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"O"
],
"chemical_system": "Bi-Fe-O-Zn",
"density": 6.014336159523208,
"density_atomic": 0.07063170482439549,
"volume": 453.05433416280107,
"volume_molar": 8.526115538301452,
"formula_full": "Zn4 Fe4 Bi4 O20",
"formula_reduced": "ZnFeBiO5",
"formula_anonymous": "ABCD5",
"energy": -200.41281271,
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"energy_uncorrected": -177.64881271,
"band_gap": 0.1409,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.164000Z",
"spacegroup": 14
},
{
"id": "mp-753075",
"created_at": "2022-09-04T14:48:06.467226Z",
"structure_string": "Li12 Mn2 O9\n1.0\n5.761570 0.136467 -0.115429\n-2.763993 4.953627 0.143102\n-0.159941 0.139806 8.159661\nLi Mn O\n12 2 9\ndirect\n0.060393 0.700005 0.918658 Li\n0.288285 0.953468 0.580283 Li\n0.063655 0.346486 0.572792 Li\n0.037500 0.026558 0.261240 Li\n0.971294 0.997335 0.772025 Li\n0.320871 0.365650 0.918059 Li\n0.624821 0.681366 0.583094 Li\n0.375950 0.034821 0.088925 Li\n0.704233 0.714480 0.068825 Li\n0.923873 0.622088 0.402640 Li\n0.668529 0.068552 0.396830 Li\n0.939348 0.293113 0.078286 Li\n0.330518 0.619890 0.273211 Mn\n0.669239 0.301487 0.758799 Mn\n0.292089 0.919629 0.348254 O\n0.995488 0.344097 0.322850 O\n0.038860 0.020324 0.007834 O\n0.325373 0.647796 0.036522 O\n0.334361 0.285874 0.683042 O\n0.687083 0.745595 0.326019 O\n0.677155 0.383139 0.978983 O\n0.958340 0.638765 0.669208 O\n0.701134 0.047014 0.634247 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 2.3744036010778364,
"density_atomic": 0.09754247493063661,
"volume": 235.79471421404386,
"volume_molar": 6.173865041134543,
"formula_full": "Li12 Mn2 O9",
"formula_reduced": "Li12Mn2O9",
"formula_anonymous": "A2B9C12",
"energy": -132.36627938,
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"updated_at": "2021-11-28T01:38:30.293000Z",
"spacegroup": 1
},
{
"id": "mp-1218461",
"created_at": "2022-09-04T14:48:06.491533Z",
"structure_string": "Sr3 Fe1 Ru1 O7\n1.0\n-1.947869 1.947869 10.602406\n1.947869 -1.947869 10.602406\n1.947869 1.947869 -10.602406\nSr Fe Ru O\n3 1 1 7\ndirect\n0.688967 0.688967 0.000000 Sr\n0.317033 0.317033 0.000000 Sr\n0.488976 0.488976 0.000000 Sr\n0.897682 0.897682 0.000000 Fe\n0.096959 0.096959 0.000000 Ru\n0.905299 0.405299 0.500000 O\n0.405299 0.905299 0.500000 O\n0.098756 0.598756 0.500000 O\n0.598756 0.098756 0.500000 O\n0.802987 0.802987 0.000000 O\n0.195206 0.195206 0.000000 O\n0.004080 0.004080 0.000000 O\n",
"nsites": 12,
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"elements": [
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"Ru",
"O"
],
"chemical_system": "Fe-O-Ru-Sr",
"density": 5.487691259148545,
"density_atomic": 0.07457569890208654,
"volume": 160.91032570482895,
"volume_molar": 8.075205259432717,
"formula_full": "Sr3 Fe1 Ru1 O7",
"formula_reduced": "Sr3FeRuO7",
"formula_anonymous": "ABC3D7",
"energy": -86.32026238,
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"updated_at": "2021-11-28T01:38:29.286000Z",
"spacegroup": 107
},
{
"id": "mp-17899",
"created_at": "2022-09-04T14:48:06.645977Z",
"structure_string": "Mn6 V4 O16\n1.0\n6.329404 0.000000 0.000000\n-3.164702 5.964561 0.000000\n0.000000 0.000000 8.620321\nMn V O\n6 4 16\ndirect\n0.111991 0.723982 0.250000 Mn\n0.388009 0.276019 0.750000 Mn\n0.611991 0.723982 0.250000 Mn\n0.888009 0.276019 0.750000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.880521 0.761042 0.618315 V\n0.119479 0.238959 0.381684 V\n0.619479 0.238959 0.118316 V\n0.380521 0.761042 0.881684 V\n0.107350 0.766860 0.501455 O\n0.340491 0.233140 0.498544 O\n0.392651 0.233140 0.001456 O\n0.159509 0.766860 0.998544 O\n0.892650 0.233140 0.498544 O\n0.659511 0.766860 0.501455 O\n0.607351 0.766860 0.998544 O\n0.840490 0.233140 0.001456 O\n0.499470 0.998939 0.748765 O\n0.500530 0.001061 0.251236 O\n0.253907 0.507814 0.778050 O\n0.746093 0.492187 0.221950 O\n0.246093 0.492187 0.278051 O\n0.000531 0.001061 0.248764 O\n0.999469 0.998939 0.751236 O\n0.753907 0.507814 0.721950 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Mn-O-V",
"density": 4.027847745314947,
"density_atomic": 0.07989297769786433,
"volume": 325.43536051848804,
"volume_molar": 7.537759805091082,
"formula_full": "Mn6 V4 O16",
"formula_reduced": "Mn3V2O8",
"formula_anonymous": "A2B3C8",
"energy": -229.7768704,
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"updated_at": "2021-11-28T01:38:30.622000Z",
"spacegroup": 64
},
{
"id": "mp-1181416",
"created_at": "2022-09-04T14:48:06.656791Z",
"structure_string": "Mn8 Fe8 H32 N8 F48\n1.0\n8.107781 0.000000 0.000000\n0.000000 10.828456 0.000000\n0.000000 0.000000 13.048367\nMn Fe H N F\n8 8 32 8 48\ndirect\n0.720489 0.320960 0.620548 Mn\n0.279511 0.679040 0.620548 Mn\n0.220489 0.679040 0.120548 Mn\n0.779511 0.320960 0.120548 Mn\n0.756265 0.814306 0.879574 Mn\n0.243735 0.185694 0.879574 Mn\n0.256265 0.185694 0.379574 Mn\n0.743735 0.814306 0.379574 Mn\n0.244835 0.322017 0.598016 Fe\n0.755165 0.677983 0.598016 Fe\n0.744835 0.677983 0.098016 Fe\n0.255165 0.322017 0.098016 Fe\n0.254036 0.831719 0.887956 Fe\n0.745964 0.168281 0.887956 Fe\n0.754036 0.168281 0.387956 Fe\n0.245964 0.831719 0.387956 Fe\n0.402497 0.642403 0.983837 H\n0.597503 0.357597 0.983837 H\n0.902497 0.357597 0.483837 H\n0.097503 0.642403 0.483837 H\n0.568928 0.554553 0.833733 H\n0.431072 0.445447 0.833733 H\n0.068928 0.445447 0.333733 H\n0.931072 0.554553 0.333733 H\n0.408775 0.537262 0.369947 H\n0.591225 0.462738 0.369947 H\n0.908775 0.462738 0.869947 H\n0.091225 0.537262 0.869947 H\n0.447430 0.431942 0.279410 H\n0.552570 0.568058 0.279410 H\n0.947430 0.568058 0.779410 H\n0.052570 0.431942 0.779410 H\n0.419097 0.051131 0.585121 H\n0.580903 0.948869 0.585121 H\n0.919097 0.948869 0.085121 H\n0.080903 0.051131 0.085121 H\n0.434208 0.940954 0.675876 H\n0.565792 0.059046 0.675876 H\n0.934208 0.059046 0.175876 H\n0.065792 0.940954 0.175876 H\n0.418321 0.049512 0.111694 H\n0.581679 0.950488 0.111694 H\n0.918321 0.950488 0.611694 H\n0.081679 0.049512 0.611694 H\n0.435455 0.938859 0.203044 H\n0.564545 0.061141 0.203044 H\n0.935455 0.061141 0.703044 H\n0.064545 0.938859 0.703044 H\n0.500000 0.500000 0.784667 N\n0.000000 0.500000 0.284667 N\n0.500000 0.500000 0.324273 N\n0.000000 0.500000 0.824273 N\n0.500000 0.000000 0.629919 N\n0.000000 0.000000 0.129919 N\n0.500000 0.000000 0.157874 N\n0.000000 0.000000 0.657874 N\n0.228490 0.496226 0.643438 F\n0.771510 0.503774 0.643438 F\n0.728490 0.503774 0.143438 F\n0.271510 0.496226 0.143438 F\n0.220080 0.361378 0.951909 F\n0.779920 0.638622 0.951909 F\n0.720080 0.638622 0.451909 F\n0.279920 0.361378 0.451909 F\n0.272195 0.853697 0.035450 F\n0.727805 0.146303 0.035450 F\n0.772195 0.146303 0.535450 F\n0.227805 0.853697 0.535450 F\n0.203986 0.778403 0.746890 F\n0.796014 0.221597 0.746890 F\n0.703986 0.221597 0.246890 F\n0.296014 0.778403 0.246890 F\n0.478330 0.281726 0.624164 F\n0.521670 0.718274 0.624164 F\n0.978330 0.718274 0.124164 F\n0.021670 0.281726 0.124164 F\n0.488523 0.805283 0.864372 F\n0.511477 0.194717 0.864372 F\n0.988523 0.194717 0.364372 F\n0.011477 0.805283 0.364372 F\n0.273124 0.998566 0.835449 F\n0.726876 0.001434 0.835449 F\n0.773124 0.001434 0.335449 F\n0.226876 0.998566 0.335449 F\n0.740656 0.353220 0.933542 F\n0.259344 0.646780 0.933542 F\n0.240656 0.646780 0.433542 F\n0.759344 0.353220 0.433542 F\n0.724028 0.857607 0.044995 F\n0.275972 0.142393 0.044995 F\n0.224028 0.142393 0.544995 F\n0.775972 0.857607 0.544995 F\n0.827130 0.728537 0.736621 F\n0.172870 0.271463 0.736621 F\n0.327130 0.271463 0.236621 F\n0.672870 0.728537 0.236621 F\n0.980722 0.350685 0.547374 F\n0.019278 0.649315 0.547374 F\n0.480722 0.649315 0.047374 F\n0.519278 0.350685 0.047374 F\n0.017446 0.847394 0.904174 F\n0.982554 0.152606 0.904174 F\n0.517446 0.152606 0.404174 F\n0.482554 0.847394 0.404174 F\n",
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"density": 2.8156870683373745,
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"volume": 1145.578116274125,
"volume_molar": 6.63349294978695,
"formula_full": "Mn8 Fe8 H32 N8 F48",
"formula_reduced": "MnFeH4NF6",
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"energy": -605.08987872,
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"spacegroup": 30
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{
"id": "mp-1034447",
"created_at": "2022-09-04T14:48:06.675512Z",
"structure_string": "Mg14 V1 C1 O16\n1.0\n8.531846 0.000000 0.000000\n0.000000 8.531846 -0.000000\n0.000000 0.000000 4.258495\nMg V C O\n14 1 1 16\ndirect\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.252455 0.500000 Mg\n-0.000000 0.747545 0.500000 Mg\n0.500000 0.254108 0.500000 Mg\n0.500000 0.745892 0.500000 Mg\n0.252455 0.000000 0.500000 Mg\n0.254108 0.500000 0.500000 Mg\n0.747545 0.000000 0.500000 Mg\n0.745892 0.500000 0.500000 Mg\n0.253361 0.253361 0.000000 Mg\n0.253361 0.746639 -0.000000 Mg\n0.746639 0.253361 0.000000 Mg\n0.746639 0.746639 -0.000000 Mg\n-0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 C\n0.255091 0.000000 -0.000000 O\n0.248655 0.500000 0.000000 O\n0.744909 0.000000 0.000000 O\n0.751345 0.500000 0.000000 O\n0.250742 0.250742 0.500000 O\n0.250742 0.749258 0.500000 O\n0.749258 0.250742 0.500000 O\n0.749258 0.749258 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.255091 0.000000 O\n-0.000000 0.744909 -0.000000 O\n0.500000 0.248655 -0.000000 O\n0.500000 0.751345 0.000000 O\n",
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"formula_full": "Mg14 V1 C1 O16",
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"updated_at": "2021-11-28T01:38:29.351000Z",
"spacegroup": 123
},
{
"id": "mp-1225046",
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"structure_string": "Er2 B1 Pd6\n1.0\n4.283346 0.000000 0.000000\n0.000000 4.283346 0.000000\n0.000000 0.000000 8.083784\nEr B Pd\n2 1 6\ndirect\n0.000000 0.000000 0.990276 Er\n0.000000 0.000000 0.509724 Er\n0.500000 0.500000 0.250000 B\n0.500000 0.500000 0.989872 Pd\n0.500000 0.500000 0.510128 Pd\n0.500000 0.000000 0.250000 Pd\n0.500000 0.000000 0.750000 Pd\n0.000000 0.500000 0.250000 Pd\n0.000000 0.500000 0.750000 Pd\n",
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{
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