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{
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"results": [
{
"id": "mp-1216416",
"created_at": "2022-09-04T14:42:06.547455Z",
"structure_string": "Y3 Fe32 Mo4\n1.0\n0.000000 0.000000 4.732521\n-4.249200 4.280877 -2.366260\n-12.734220 -12.829388 2.366260\nY Fe Mo\n3 32 4\ndirect\n0.000272 0.000336 0.999791 Y\n0.329235 0.993997 0.335526 Y\n0.662893 0.994428 0.668642 Y\n0.349979 0.774840 0.074882 Fe\n0.680692 0.771355 0.409970 Fe\n0.013932 0.770911 0.743046 Fe\n0.983344 0.225057 0.258370 Fe\n0.318670 0.228123 0.590782 Fe\n0.651927 0.227497 0.923642 Fe\n0.760235 0.780615 0.260146 Fe\n0.093512 0.779170 0.592147 Fe\n0.426202 0.777799 0.925394 Fe\n0.573414 0.220082 0.073255 Fe\n0.908203 0.223582 0.407177 Fe\n0.241792 0.223648 0.740064 Fe\n0.167300 0.000190 0.166630 Fe\n0.498262 0.998408 0.500151 Fe\n0.831043 0.997823 0.833427 Fe\n0.666261 0.000190 0.166630 Fe\n0.999995 0.998408 0.500151 Fe\n0.333353 0.997823 0.833427 Fe\n0.000670 0.498655 0.999268 Fe\n0.330980 0.501037 0.334908 Fe\n0.665471 0.499436 0.667336 Fe\n0.498717 0.498655 0.999268 Fe\n0.835148 0.501037 0.334908 Fe\n0.166631 0.499436 0.667336 Fe\n0.093995 0.641279 0.453289 Fe\n0.427605 0.641372 0.786163 Fe\n0.119448 0.358100 0.119204 Fe\n0.453415 0.359615 0.452784 Fe\n0.786828 0.359673 0.786018 Fe\n0.213699 0.641451 0.214052 Fe\n0.547414 0.641675 0.546849 Fe\n0.880754 0.641634 0.880127 Fe\n0.571071 0.357760 0.215617 Mo\n0.910694 0.365787 0.544401 Mo\n0.244545 0.365813 0.876722 Mo\n0.762402 0.643304 0.118499 Mo\n",
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"spacegroup": 8
},
{
"id": "mp-20831",
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"structure_string": "Gd8 Sb6\n1.0\n-4.672374 4.672374 4.672374\n4.672374 -4.672374 4.672374\n4.672374 4.672374 -4.672374\nGd Sb\n8 6\ndirect\n0.500000 0.000000 0.352767 Gd\n0.500000 0.000000 0.852767 Gd\n0.647233 0.647233 0.647233 Gd\n0.000000 0.352767 0.500000 Gd\n0.147233 0.147233 0.147233 Gd\n0.852767 0.500000 0.000000 Gd\n0.000000 0.852767 0.500000 Gd\n0.352767 0.500000 0.000000 Gd\n0.125000 0.750000 0.875000 Sb\n0.875000 0.125000 0.750000 Sb\n0.625000 0.375000 0.250000 Sb\n0.375000 0.250000 0.625000 Sb\n0.750000 0.875000 0.125000 Sb\n0.250000 0.625000 0.375000 Sb\n",
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"elements": [
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],
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"density": 8.093101920233732,
"density_atomic": 0.034312728080481955,
"volume": 408.0118598312092,
"volume_molar": 17.55074894037808,
"formula_full": "Gd8 Sb6",
"formula_reduced": "Gd4Sb3",
"formula_anonymous": "A3B4",
"energy": -153.39158300999998,
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"updated_at": "2021-11-28T01:37:55.396000Z",
"spacegroup": 220
},
{
"id": "mp-758556",
"created_at": "2022-09-04T14:40:35.004916Z",
"structure_string": "Fe13 Cu5 O24\n1.0\n5.849106 0.000000 0.000000\n-0.218304 5.909896 0.000000\n-2.807274 -2.852470 12.435003\nFe Cu O\n13 5 24\ndirect\n0.011558 0.009137 0.002682 Fe\n0.080539 0.573355 0.161019 Fe\n0.378889 0.121439 0.256555 Fe\n0.870731 0.128073 0.247400 Fe\n0.650658 0.676678 0.339059 Fe\n0.205897 0.962061 0.418703 Fe\n0.768185 0.229179 0.501781 Fe\n0.042186 0.791443 0.583393 Fe\n0.317968 0.353464 0.665996 Fe\n0.879874 0.620280 0.748610 Fe\n0.429361 0.909433 0.830473 Fe\n0.202775 0.456803 0.913705 Fe\n0.703103 0.460846 0.911313 Fe\n0.541473 0.292966 0.083592 Cu\n0.542933 0.791134 0.083617 Cu\n0.209256 0.462444 0.416101 Cu\n0.541789 0.791713 0.584831 Cu\n0.875561 0.121014 0.750800 Cu\n0.283795 0.515241 0.066608 O\n0.774765 0.541104 0.068797 O\n0.310200 0.042457 0.098582 O\n0.789389 0.062737 0.086626 O\n0.607245 0.890640 0.248444 O\n0.617814 0.356768 0.262596 O\n0.135960 0.888503 0.259817 O\n0.151537 0.357260 0.256276 O\n0.452990 0.176251 0.410943 O\n0.989021 0.198399 0.412294 O\n0.960753 0.743082 0.428416 O\n0.426605 0.728523 0.423306 O\n0.258283 0.041023 0.573727 O\n0.277501 0.570131 0.576100 O\n0.806765 0.012017 0.591461 O\n0.826883 0.542752 0.594530 O\n0.658873 0.856310 0.747711 O\n0.124657 0.839981 0.738398 O\n0.100722 0.387897 0.758552 O\n0.632929 0.408004 0.757055 O\n0.960946 0.685574 0.908457 O\n0.945538 0.234137 0.910518 O\n0.445660 0.238763 0.904115 O\n0.458432 0.680985 0.917039 O\n",
"nsites": 42,
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"elements": [
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"Cu",
"O"
],
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"density": 5.515323802770532,
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"volume": 429.84831108508104,
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"formula_full": "Fe13 Cu5 O24",
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"formula_anonymous": "A5B13C24",
"energy": -304.91434074,
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"spacegroup": 1
},
{
"id": "mp-685164",
"created_at": "2022-09-04T14:48:03.154522Z",
"structure_string": "V25 O32\n1.0\n6.128441 7.411877 0.000000\n-6.128441 7.411877 0.000000\n0.000000 4.966926 7.117747\nV O\n25 32\ndirect\n0.378420 0.621580 0.000000 V\n0.379285 0.865713 0.134636 V\n0.116704 0.617331 0.382913 V\n0.253692 0.244520 0.125234 V\n0.630796 0.369204 0.000000 V\n0.608724 0.863082 0.252623 V\n0.873521 0.618880 0.246130 V\n0.134141 0.865859 0.500000 V\n0.874373 0.375084 0.127335 V\n0.870701 0.877584 0.382208 V\n0.610689 0.117901 0.383077 V\n0.376704 0.391489 0.358498 V\n0.608511 0.623296 0.641502 V\n0.382669 0.883296 0.617087 V\n0.122416 0.129299 0.617792 V\n0.134287 0.620715 0.865364 V\n0.608980 0.391020 0.500000 V\n0.877631 0.122369 0.500000 V\n0.381120 0.126479 0.753870 V\n0.136918 0.391276 0.747377 V\n0.120315 0.879685 0.000000 V\n0.755480 0.746308 0.874766 V\n0.882099 0.389311 0.616923 V\n0.624916 0.125627 0.872665 V\n0.884379 0.115621 0.000000 V\n0.119580 0.635304 0.119798 O\n0.622638 0.877899 0.005154 O\n0.885954 0.621009 0.007000 O\n0.119968 0.853336 0.267964 O\n0.349738 0.620449 0.250592 O\n0.640986 0.112496 0.119372 O\n0.863491 0.861298 0.157217 O\n0.382034 0.375364 0.129234 O\n0.367135 0.877367 0.377699 O\n0.632805 0.620460 0.396805 O\n0.124221 0.110351 0.391209 O\n0.122633 0.632865 0.622301 O\n0.853798 0.114614 0.268604 O\n0.618511 0.360118 0.263194 O\n0.621986 0.870943 0.484012 O\n0.869006 0.635332 0.483143 O\n0.129057 0.378014 0.515988 O\n0.364668 0.130994 0.516857 O\n0.379551 0.650262 0.749408 O\n0.146664 0.880032 0.732036 O\n0.849488 0.379969 0.386387 O\n0.889649 0.875779 0.608791 O\n0.379540 0.367195 0.603195 O\n0.620031 0.150512 0.613613 O\n0.624636 0.617966 0.870766 O\n0.138702 0.136509 0.842783 O\n0.364696 0.880420 0.880202 O\n0.639882 0.381489 0.736806 O\n0.885386 0.146202 0.731396 O\n0.378991 0.114046 0.993000 O\n0.122101 0.377362 0.994846 O\n0.887504 0.359014 0.880628 O\n",
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"elements": [
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],
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"density": 4.585246072420838,
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"volume": 646.6224155585722,
"volume_molar": 6.831668780815677,
"formula_full": "V25 O32",
"formula_reduced": "V25O32",
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"energy": -516.17420335,
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"spacegroup": 5
},
{
"id": "mp-763652",
"created_at": "2022-09-04T14:47:17.743890Z",
"structure_string": "Fe13 Cu5 O24\n1.0\n0.027820 -4.188594 -4.310424\n0.000590 4.231310 -4.349005\n12.684489 -0.067720 4.289903\nFe Cu O\n13 5 24\ndirect\n0.993699 0.006811 0.002610 Fe\n0.589412 0.077036 0.164080 Fe\n0.124235 0.378969 0.250799 Fe\n0.120080 0.873400 0.247690 Fe\n0.662197 0.654998 0.336645 Fe\n0.457744 0.210555 0.419745 Fe\n0.269188 0.764071 0.499657 Fe\n0.792282 0.041831 0.583380 Fe\n0.314708 0.319469 0.666885 Fe\n0.125282 0.872813 0.747223 Fe\n0.921414 0.427609 0.830301 Fe\n0.462481 0.209094 0.918147 Fe\n0.459423 0.703825 0.915905 Fe\n0.790415 0.540818 0.083005 Cu\n0.292081 0.541595 0.082956 Cu\n0.957792 0.210823 0.417365 Cu\n0.791655 0.541888 0.584079 Cu\n0.625982 0.872039 0.749510 Cu\n0.559676 0.285976 0.075851 O\n0.538980 0.774987 0.076123 O\n0.043853 0.308098 0.090026 O\n0.024286 0.800207 0.090206 O\n0.355816 0.621243 0.244551 O\n0.900957 0.636949 0.260824 O\n0.360801 0.122060 0.254028 O\n0.895179 0.135678 0.256428 O\n0.234107 0.461250 0.411216 O\n0.205216 0.978555 0.409009 O\n0.684836 0.956010 0.424601 O\n0.707669 0.435224 0.422204 O\n0.530515 0.263883 0.578587 O\n0.013460 0.289504 0.576468 O\n0.571063 0.794504 0.590923 O\n0.052392 0.819969 0.588284 O\n0.876342 0.647209 0.745358 O\n0.898312 0.127028 0.742619 O\n0.378184 0.103255 0.756937 O\n0.349637 0.622851 0.755609 O\n0.222513 0.960117 0.912259 O\n0.688008 0.946452 0.909591 O\n0.680992 0.447825 0.905712 O\n0.227134 0.463520 0.922602 O\n",
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{
"id": "mp-772954",
"created_at": "2022-09-04T14:40:32.574042Z",
"structure_string": "La15 Mn16 O48\n1.0\n5.531288 0.000000 0.000000\n2.583015 12.143084 0.000000\n2.704772 0.620041 14.516812\nLa Mn O\n15 16 48\ndirect\n0.972031 0.214668 0.846446 La\n0.779931 0.542044 0.908444 La\n0.905113 0.656849 0.532158 La\n0.717840 0.968226 0.596240 La\n0.842150 0.093082 0.216697 La\n0.530995 0.281323 0.658474 La\n0.657251 0.406911 0.279571 La\n0.470859 0.720724 0.337411 La\n0.336878 0.597585 0.723494 La\n0.151739 0.902541 0.793605 La\n0.281181 0.030718 0.404769 La\n0.408246 0.144784 0.028179 La\n0.222851 0.468466 0.091591 La\n0.093504 0.343976 0.468931 La\n0.035545 0.784583 0.144371 La\n0.936063 0.437522 0.687972 Mn\n0.875199 0.875377 0.374538 Mn\n0.749841 0.750656 0.752298 Mn\n0.813097 0.312351 0.062115 Mn\n0.561201 0.060702 0.814254 Mn\n0.686920 0.187580 0.437696 Mn\n0.376460 0.375016 0.875464 Mn\n0.621853 0.627850 0.123775 Mn\n0.499243 0.500760 0.500078 Mn\n0.187496 0.690828 0.938049 Mn\n0.442024 0.935443 0.185357 Mn\n0.311817 0.813127 0.562753 Mn\n0.125998 0.123563 0.625578 Mn\n0.249693 0.249960 0.249226 Mn\n0.062717 0.562453 0.311866 Mn\n0.000340 0.996623 0.999028 Mn\n0.951650 0.722651 0.849593 O\n0.960218 0.711067 0.368850 O\n0.834533 0.585410 0.741047 O\n0.664684 0.914661 0.756124 O\n0.830363 0.029968 0.888356 O\n0.957119 0.139415 0.514709 O\n0.696728 0.380440 0.788028 O\n0.946026 0.630368 0.039194 O\n0.822498 0.505910 0.414422 O\n0.580118 0.766360 0.638273 O\n0.706052 0.891306 0.265129 O\n0.928587 0.244868 0.335986 O\n0.803474 0.118069 0.708871 O\n0.668910 0.485627 0.609890 O\n0.546211 0.358507 0.984668 O\n0.794521 0.605232 0.234593 O\n0.430104 0.731871 0.828253 O\n0.687687 0.999618 0.096132 O\n0.553297 0.868682 0.460317 O\n0.788223 0.039673 0.382207 O\n0.909716 0.166137 0.010597 O\n0.461579 0.212793 0.866183 O\n0.715593 0.458392 0.117519 O\n0.584476 0.335724 0.494351 O\n0.415168 0.664542 0.504946 O\n0.292139 0.536937 0.884955 O\n0.533711 0.784215 0.148102 O\n0.087526 0.836956 0.987425 O\n0.209065 0.960261 0.621572 O\n0.444757 0.130934 0.540087 O\n0.572565 0.259215 0.166244 O\n0.295304 0.024233 0.910284 O\n0.206643 0.391240 0.764700 O\n0.330628 0.514039 0.389359 O\n0.439508 0.627892 0.022041 O\n0.066857 0.756761 0.661676 O\n0.197132 0.886164 0.290856 O\n0.418315 0.235028 0.360333 O\n0.300410 0.112130 0.732837 O\n0.050548 0.369991 0.960248 O\n0.175928 0.492557 0.583939 O\n0.302086 0.616520 0.210626 O\n0.046240 0.861047 0.485749 O\n0.171391 0.986014 0.110310 O\n0.332658 0.086732 0.243946 O\n0.165529 0.412447 0.256803 O\n0.039861 0.288850 0.631138 O\n0.083034 0.262342 0.139190 O\n",
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"volume": 975.0491846123665,
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"formula_full": "La15 Mn16 O48",
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{
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"id": "mp-757568",
"created_at": "2022-09-04T14:42:10.766696Z",
"structure_string": "Li12 Mn12 P12 O48\n1.0\n7.946571 0.000000 0.000000\n0.000000 8.869229 0.000000\n0.000000 8.706404 15.413949\nLi Mn P O\n12 12 12 48\ndirect\n0.461224 0.200151 0.063285 Li\n0.543902 0.854630 0.407383 Li\n0.344286 0.501911 0.749487 Li\n0.844286 0.498089 0.750513 Li\n0.043902 0.145370 0.092617 Li\n0.961224 0.799849 0.436715 Li\n0.038776 0.200151 0.563285 Li\n0.956098 0.854630 0.907383 Li\n0.155714 0.501911 0.249487 Li\n0.655714 0.498089 0.250513 Li\n0.456098 0.145370 0.592617 Li\n0.538776 0.799849 0.936715 Li\n0.766342 0.858840 0.596002 Mn\n0.725653 0.181297 0.229658 Mn\n0.771226 0.459696 0.926972 Mn\n0.271226 0.540304 0.573028 Mn\n0.225653 0.818703 0.270342 Mn\n0.266342 0.141160 0.903998 Mn\n0.733658 0.858840 0.096002 Mn\n0.774347 0.181297 0.729658 Mn\n0.728774 0.459696 0.426972 Mn\n0.228774 0.540304 0.073028 Mn\n0.274347 0.818703 0.770342 Mn\n0.233658 0.141160 0.403998 Mn\n0.175050 0.859160 0.591323 P\n0.324671 0.185313 0.224655 P\n0.176346 0.459297 0.926836 P\n0.676346 0.540703 0.573164 P\n0.824671 0.814687 0.275345 P\n0.675050 0.140840 0.908677 P\n0.324950 0.859160 0.091323 P\n0.175329 0.185313 0.724655 P\n0.323654 0.459297 0.426836 P\n0.823654 0.540703 0.073164 P\n0.675329 0.814687 0.775345 P\n0.824950 0.140840 0.408677 P\n0.989151 0.076654 0.386111 O\n0.863173 0.343732 0.121657 O\n0.712241 0.979473 0.464353 O\n0.764857 0.644060 0.793002 O\n0.293431 0.410758 0.006544 O\n0.489990 0.231947 0.171158 O\n0.363415 0.070948 0.323763 O\n0.270086 0.733954 0.676886 O\n0.011064 0.353066 0.960853 O\n0.133190 0.762429 0.539833 O\n0.266924 0.406975 0.864740 O\n0.209100 0.084396 0.193879 O\n0.766924 0.593025 0.635260 O\n0.709100 0.915604 0.306121 O\n0.633190 0.237571 0.960167 O\n0.511064 0.646934 0.539147 O\n0.770086 0.266046 0.823114 O\n0.863415 0.929052 0.176237 O\n0.989990 0.768053 0.328842 O\n0.264857 0.355940 0.706998 O\n0.793431 0.589242 0.493456 O\n0.212241 0.020527 0.035647 O\n0.363173 0.656268 0.378343 O\n0.489151 0.923346 0.113889 O\n0.510849 0.076654 0.886111 O\n0.636827 0.343732 0.621657 O\n0.787759 0.979473 0.964353 O\n0.206569 0.410758 0.506544 O\n0.735143 0.644060 0.293002 O\n0.010010 0.231947 0.671158 O\n0.136585 0.070948 0.823763 O\n0.229914 0.733954 0.176886 O\n0.488936 0.353066 0.460853 O\n0.366810 0.762429 0.039833 O\n0.290900 0.084396 0.693879 O\n0.233076 0.406975 0.364740 O\n0.790900 0.915604 0.806121 O\n0.733076 0.593025 0.135260 O\n0.866810 0.237571 0.460167 O\n0.988936 0.646934 0.039147 O\n0.729914 0.266046 0.323114 O\n0.636585 0.929052 0.676237 O\n0.510010 0.768053 0.828842 O\n0.706569 0.589242 0.993456 O\n0.235143 0.355940 0.206998 O\n0.287759 0.020527 0.535647 O\n0.136827 0.656268 0.878343 O\n0.010849 0.923346 0.613889 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8769773275624817,
"density_atomic": 0.07732140411422754,
"volume": 1086.3744775755251,
"volume_molar": 7.78845240718009,
"formula_full": "Li12 Mn12 P12 O48",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -652.1398062,
"energy_per_atom": -7.763569121428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -599.1478062,
"band_gap": 3.6094,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.2857551,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.793000Z",
"spacegroup": 14
}
]
}