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{
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"results": [
{
"id": "mp-761215",
"created_at": "2022-09-04T14:42:49.851556Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.275611 0.000000 0.000000\n-0.103227 9.123829 0.000000\n-2.465297 -4.548582 10.103902\nLi Fe B O\n3 8 8 24\ndirect\n0.725283 0.086857 0.836250 Li\n0.016488 0.347451 0.338203 Li\n0.232147 0.585266 0.841701 Li\n0.987770 0.971401 0.622586 Fe\n0.725945 0.050512 0.116385 Fe\n0.536838 0.534948 0.370648 Fe\n0.749116 0.431949 0.874691 Fe\n0.233060 0.562502 0.122333 Fe\n0.491382 0.473217 0.620061 Fe\n0.019817 0.015643 0.370269 Fe\n0.248884 0.933688 0.875181 Fe\n0.979717 0.306141 0.622107 B\n0.729686 0.726510 0.121536 B\n0.514819 0.189256 0.372135 B\n0.764389 0.764805 0.870319 B\n0.480216 0.809533 0.627605 B\n0.237687 0.229908 0.126618 B\n0.038021 0.683619 0.371008 B\n0.259817 0.268089 0.871999 B\n0.990030 0.211739 0.144681 O\n0.861306 0.884089 0.173547 O\n0.869094 0.597448 0.077558 O\n0.909739 0.556823 0.374267 O\n0.955417 0.839903 0.423657 O\n0.756954 0.170887 0.333776 O\n0.747698 0.338734 0.660186 O\n0.470864 0.708079 0.110769 O\n0.357554 0.379822 0.158880 O\n0.538287 0.653349 0.575713 O\n0.653864 0.934552 0.646751 O\n0.368536 0.095094 0.078653 O\n0.663524 0.915713 0.919645 O\n0.362478 0.061953 0.362974 O\n0.429777 0.342378 0.417140 O\n0.591750 0.624490 0.824063 O\n0.515253 0.258727 0.870352 O\n0.255134 0.669584 0.318662 O\n0.247939 0.843416 0.667173 O\n0.035111 0.146250 0.567678 O\n0.154704 0.429384 0.641044 O\n0.155330 0.415823 0.914207 O\n0.089124 0.125568 0.827039 O\n0.018303 0.757951 0.868158 O\n",
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],
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"volume": 486.33892158946173,
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"formula_full": "Li3 Fe8 B8 O24",
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},
{
"id": "mp-561336",
"created_at": "2022-09-04T14:42:49.854075Z",
"structure_string": "Li4 Mg4 Si8 O22\n1.0\n6.960519 0.000000 0.000000\n-1.917728 7.253263 0.000000\n-1.678221 -1.931900 8.369544\nLi Mg Si O\n4 4 8 22\ndirect\n0.610393 0.794243 0.195539 Li\n0.141944 0.753891 0.151798 Li\n0.389607 0.205757 0.804461 Li\n0.858056 0.246109 0.848202 Li\n0.117671 0.380291 0.610748 Mg\n0.368869 0.619790 0.398894 Mg\n0.631131 0.380210 0.601106 Mg\n0.882329 0.619709 0.389252 Mg\n0.759526 0.608304 0.968314 Si\n0.959620 0.225658 0.233411 Si\n0.521350 0.224260 0.225586 Si\n0.232543 0.025230 0.404924 Si\n0.240474 0.391696 0.031686 Si\n0.767457 0.974770 0.595076 Si\n0.478650 0.775740 0.774414 Si\n0.040380 0.774342 0.766589 Si\n0.324174 0.594018 0.158691 O\n0.975336 0.739835 0.933190 O\n0.399464 0.260015 0.058368 O\n0.414072 0.590008 0.629726 O\n0.063278 0.415993 0.373814 O\n0.675826 0.405982 0.841309 O\n0.979553 0.952381 0.705550 O\n0.290379 0.848872 0.818486 O\n0.020447 0.047619 0.294450 O\n0.674506 0.805331 0.436032 O\n0.182539 0.805483 0.416031 O\n0.024664 0.260165 0.066810 O\n0.709621 0.151128 0.181514 O\n0.381435 0.038624 0.274247 O\n0.600536 0.739985 0.941632 O\n0.817461 0.194517 0.583969 O\n0.618565 0.961376 0.725753 O\n0.936722 0.584007 0.626186 O\n0.183164 0.382214 0.844123 O\n0.325494 0.194669 0.563968 O\n0.816836 0.617786 0.155877 O\n0.585928 0.409992 0.370274 O\n",
"nsites": 38,
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"elements": [
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"O"
],
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"density": 2.757374486337293,
"density_atomic": 0.08993044685774026,
"volume": 422.54877327710466,
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"formula_full": "Li4 Mg4 Si8 O22",
"formula_reduced": "Li2Mg2Si4O11",
"formula_anonymous": "A2B2C4D11",
"energy": -284.71955642999995,
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"spacegroup": 2
},
{
"id": "mp-2865",
"created_at": "2022-09-04T14:42:49.897045Z",
"structure_string": "K8 Cu4 F16\n1.0\n-2.967621 2.967621 12.894794\n2.967621 -2.967621 12.894794\n2.967621 2.967621 -12.894794\nK Cu F\n8 4 16\ndirect\n0.428958 0.428958 0.000000 K\n0.571042 0.571042 0.000000 K\n0.071042 0.071042 0.000000 K\n0.928958 0.928958 0.000000 K\n0.321042 0.821042 0.500000 K\n0.178958 0.678958 0.500000 K\n0.678958 0.178958 0.500000 K\n0.821042 0.321042 0.500000 K\n0.250000 0.250000 0.000000 Cu\n0.750000 0.750000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.518115 0.981885 0.000000 F\n0.018115 0.018115 0.536231 F\n0.481885 0.481885 0.463769 F\n0.981885 0.518115 0.000000 F\n0.768115 0.731885 0.500000 F\n0.268115 0.768115 0.036231 F\n0.731885 0.231885 0.963769 F\n0.231885 0.268115 0.500000 F\n0.326770 0.326770 0.000000 F\n0.673230 0.673230 0.000000 F\n0.173230 0.173230 0.000000 F\n0.826770 0.826770 0.000000 F\n0.923230 0.423230 0.500000 F\n0.576770 0.076770 0.500000 F\n0.076770 0.576770 0.500000 F\n0.423230 0.923230 0.500000 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Cu",
"F"
],
"chemical_system": "Cu-F-K",
"density": 3.183819823103303,
"density_atomic": 0.061640586205156125,
"volume": 454.24616675137736,
"volume_molar": 9.769765556668668,
"formula_full": "K8 Cu4 F16",
"formula_reduced": "K2CuF4",
"formula_anonymous": "AB2C4",
"energy": -127.1543303,
"energy_per_atom": -4.541226082142857,
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"updated_at": "2021-11-28T01:35:47.925000Z",
"spacegroup": 142
},
{
"id": "mp-851094",
"created_at": "2022-09-04T14:42:49.857337Z",
"structure_string": "Ti7 Cr12 O48\n1.0\n5.042519 0.000000 0.000000\n-0.030824 10.484555 0.000000\n-0.326920 -0.058707 17.453915\nTi Cr O\n7 12 48\ndirect\n0.093899 0.258800 0.252024 Ti\n0.257182 0.080181 0.973123 Ti\n0.285506 0.929938 0.476427 Ti\n0.715173 0.432624 0.523801 Ti\n0.736559 0.572670 0.019431 Ti\n0.744377 0.915448 0.035362 Ti\n0.925258 0.747291 0.752063 Ti\n0.202567 0.755704 0.943175 Cr\n0.205560 0.022002 0.657048 Cr\n0.210379 0.474735 0.653328 Cr\n0.268622 0.527289 0.154176 Cr\n0.271034 0.973081 0.160448 Cr\n0.262516 0.252045 0.445468 Cr\n0.735222 0.751579 0.553990 Cr\n0.721005 0.025148 0.846820 Cr\n0.734186 0.479244 0.842114 Cr\n0.793999 0.524671 0.343481 Cr\n0.785377 0.978038 0.345677 Cr\n0.786859 0.246988 0.058949 Cr\n0.060034 0.221936 0.995336 O\n0.046401 0.607824 0.368195 O\n0.051822 0.900648 0.384670 O\n0.128854 0.625993 0.208939 O\n0.091273 0.873740 0.204078 O\n0.117607 0.116685 0.466740 O\n0.053830 0.366370 0.467566 O\n0.078234 0.997212 0.068864 O\n0.062312 0.506389 0.078999 O\n0.120385 0.752543 0.845331 O\n0.125682 0.613241 0.697716 O\n0.109461 0.881959 0.703170 O\n0.310335 0.117395 0.204054 O\n0.304902 0.381950 0.201195 O\n0.317191 0.255183 0.350518 O\n0.381278 0.988857 0.572331 O\n0.428631 0.500671 0.580015 O\n0.416958 0.894351 0.968726 O\n0.438988 0.638607 0.973297 O\n0.403771 0.102659 0.711232 O\n0.358970 0.381484 0.710256 O\n0.440369 0.102508 0.879449 O\n0.464640 0.408782 0.863549 O\n0.454479 0.769472 0.497091 O\n0.542162 0.270196 0.501648 O\n0.556637 0.587765 0.120513 O\n0.567076 0.894550 0.120514 O\n0.600374 0.607956 0.290743 O\n0.633386 0.888648 0.285972 O\n0.582160 0.106501 0.033275 O\n0.631267 0.376922 0.029047 O\n0.567116 0.002883 0.419212 O\n0.617689 0.488336 0.426550 O\n0.679280 0.754696 0.647154 O\n0.689473 0.619456 0.789351 O\n0.679794 0.886755 0.800636 O\n0.875812 0.114790 0.302442 O\n0.882535 0.382091 0.295300 O\n0.878829 0.241255 0.151770 O\n0.898148 0.522413 0.929135 O\n0.919618 0.989855 0.927820 O\n0.879338 0.614393 0.533010 O\n0.945623 0.865670 0.531918 O\n0.892047 0.119217 0.797171 O\n0.917224 0.383640 0.795267 O\n0.956325 0.107648 0.633563 O\n0.942445 0.397771 0.614320 O\n0.918777 0.751267 0.012002 O\n",
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"elements": [
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"Cr",
"O"
],
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"density": 3.107773600015883,
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"volume": 922.7634884489989,
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"formula_full": "Ti7 Cr12 O48",
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"energy": -551.20915426,
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"spacegroup": 1
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{
"id": "mp-570219",
"created_at": "2022-09-04T14:42:49.861749Z",
"structure_string": "In2 Br6\n1.0\n6.009549 3.459728 0.000000\n-6.009549 3.459728 0.000000\n0.000000 2.250234 6.780283\nIn Br\n2 6\ndirect\n0.165969 0.834031 0.000000 In\n0.834031 0.165969 0.000000 In\n0.217813 0.217813 0.766044 Br\n0.068321 0.425376 0.231189 Br\n0.782187 0.782187 0.233956 Br\n0.931679 0.574624 0.768811 Br\n0.425376 0.068321 0.231189 Br\n0.574624 0.931679 0.768811 Br\n",
"nsites": 8,
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"formula_full": "In2 Br6",
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{
"id": "mp-1055423",
"created_at": "2022-09-04T14:42:49.865549Z",
"structure_string": "Pu4\n1.0\n-0.018661 0.198357 3.522173\n4.535293 -0.273562 -0.014382\n1.969982 4.375312 0.246116\nPu\n4\ndirect\n0.857106 0.340361 0.247748 Pu\n0.581779 0.841192 0.251814 Pu\n0.418545 0.158791 0.748301 Pu\n0.142573 0.659657 0.752137 Pu\n",
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{
"id": "mp-1189897",
"created_at": "2022-09-04T14:42:49.870633Z",
"structure_string": "Ba4 Th2 S12\n1.0\n5.549361 0.000000 0.000000\n0.000000 5.549361 0.000000\n0.000000 0.000000 16.188725\nBa Th S\n4 2 12\ndirect\n0.000000 0.000000 0.136598 Ba\n0.500000 0.500000 0.636598 Ba\n0.500000 0.500000 0.363402 Ba\n0.000000 0.000000 0.863402 Ba\n0.000000 0.000000 0.500000 Th\n0.500000 0.500000 0.000000 Th\n0.311505 0.500000 0.167522 S\n0.688495 0.500000 0.167522 S\n0.000000 0.811505 0.667522 S\n0.000000 0.188495 0.667522 S\n0.188495 0.000000 0.332478 S\n0.811505 0.000000 0.332478 S\n0.500000 0.688495 0.832478 S\n0.500000 0.311505 0.832478 S\n0.000000 0.500000 0.973671 S\n0.000000 0.500000 0.473671 S\n0.500000 0.000000 0.526329 S\n0.500000 0.000000 0.026329 S\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.657025858017183,
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"volume": 498.538383415144,
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"formula_full": "Ba4 Th2 S12",
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{
"id": "mp-1186391",
"created_at": "2022-09-04T14:42:49.871991Z",
"structure_string": "Np2 Te6\n1.0\n3.301884 -5.719031 0.000000\n3.301884 5.719031 0.000000\n0.000000 0.000000 5.977651\nNp Te\n2 6\ndirect\n0.333333 0.666667 0.750000 Np\n0.666667 0.333333 0.250000 Np\n0.173682 0.347363 0.250000 Te\n0.652637 0.826318 0.250000 Te\n0.173682 0.826318 0.250000 Te\n0.826318 0.652637 0.750000 Te\n0.347363 0.173682 0.750000 Te\n0.826318 0.173682 0.750000 Te\n",
"nsites": 8,
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"formula_full": "Np2 Te6",
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{
"id": "mp-1075430",
"created_at": "2022-09-04T14:42:49.878444Z",
"structure_string": "Mg10 Si12\n1.0\n2.079131 14.483694 0.000000\n-2.079131 14.483694 0.000000\n0.000000 0.392008 6.827960\nMg Si\n10 12\ndirect\n0.367867 0.367867 0.159775 Mg\n0.632133 0.632133 0.840225 Mg\n0.201633 0.201633 0.012509 Mg\n0.042695 0.042695 0.676391 Mg\n0.957305 0.957305 0.323609 Mg\n0.798367 0.798367 0.987491 Mg\n0.163293 0.163293 0.518258 Mg\n0.081297 0.081297 0.172447 Mg\n0.918703 0.918703 0.827553 Mg\n0.836707 0.836707 0.481742 Mg\n0.345675 0.345675 0.785932 Si\n0.400411 0.400411 0.512854 Si\n0.599589 0.599589 0.487146 Si\n0.654325 0.654325 0.214068 Si\n0.274909 0.274909 0.291946 Si\n0.458260 0.458260 0.023195 Si\n0.474036 0.474036 0.657541 Si\n0.725091 0.725091 0.708054 Si\n0.269956 0.269956 0.657872 Si\n0.525964 0.525964 0.342459 Si\n0.541740 0.541740 0.976805 Si\n0.730044 0.730044 0.342128 Si\n",
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"density": 8.60783616074281,
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"formula_full": "Gd24 Os8 O56",
"formula_reduced": "Gd3OsO7",
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"formation_energy": null,
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"updated_at": "2021-11-28T01:36:11.662000Z",
"spacegroup": 33
},
{
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"structure_string": "Sr3 Ca1 Mn2 Fe1 O10\n1.0\n-1.931658 1.931658 14.019982\n1.931658 -1.931658 14.019982\n1.931658 1.931658 -14.019982\nSr Ca Mn Fe O\n3 1 2 1 10\ndirect\n0.298011 0.298011 0.000000 Sr\n0.701308 0.701308 0.000000 Sr\n0.431177 0.431177 0.000000 Sr\n0.569263 0.569263 0.000000 Ca\n0.859652 0.859652 0.000000 Mn\n0.139587 0.139587 0.000000 Mn\n0.001006 0.001006 0.000000 Fe\n0.861414 0.361414 0.500000 O\n0.361414 0.861414 0.500000 O\n0.136627 0.636627 0.500000 O\n0.636627 0.136627 0.500000 O\n0.502105 0.002105 0.500000 O\n0.002105 0.502105 0.500000 O\n0.790589 0.790589 0.000000 O\n0.208435 0.208435 0.000000 O\n0.930278 0.930278 0.000000 O\n0.070405 0.070405 0.000000 O\n",
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{
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"structure_string": "Ba2 Fe4 S4 O2\n1.0\n-4.112473 -0.000092 0.000013\n0.000025 -0.000119 -6.689429\n-0.000237 -9.844078 -0.000182\nBa Fe S O\n2 4 4 2\ndirect\n0.500007 0.026086 0.500008 Ba\n0.999991 0.973912 0.000010 Ba\n0.500031 0.377513 0.165539 Fe\n0.000071 0.622499 0.665530 Fe\n0.500007 0.377529 0.834419 Fe\n0.999926 0.622456 0.334424 Fe\n0.499991 0.732007 0.789291 S\n0.499995 0.732008 0.210731 S\n0.999975 0.267992 0.289291 S\n0.000016 0.267991 0.710721 S\n0.499973 0.223513 0.000018 O\n0.000018 0.776494 0.500020 O\n",
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]
}