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"results": [
{
"id": "mp-4350",
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"structure_string": "La8 Se12 O36\n1.0\n7.167089 0.000000 0.000000\n0.000000 8.573157 0.000000\n0.000000 0.000000 14.456545\nLa Se O\n8 12 36\ndirect\n0.179129 0.300251 0.063888 La\n0.679129 0.199749 0.936112 La\n0.320871 0.800251 0.436112 La\n0.820871 0.699749 0.563888 La\n0.820871 0.699749 0.936112 La\n0.320871 0.800251 0.063888 La\n0.679129 0.199749 0.563888 La\n0.179129 0.300251 0.436112 La\n0.179426 0.047834 0.875445 Se\n0.679426 0.452166 0.124555 Se\n0.320574 0.547834 0.624555 Se\n0.820574 0.952166 0.375445 Se\n0.593678 0.956202 0.750000 Se\n0.093678 0.543798 0.250000 Se\n0.906322 0.456202 0.750000 Se\n0.406322 0.043798 0.250000 Se\n0.820574 0.952166 0.124555 Se\n0.320574 0.547834 0.875445 Se\n0.679426 0.452166 0.375445 Se\n0.179426 0.047834 0.624555 Se\n0.739425 0.942945 0.845642 O\n0.239425 0.557055 0.154358 O\n0.760575 0.442945 0.654358 O\n0.260575 0.057055 0.345642 O\n0.260575 0.057055 0.154358 O\n0.760575 0.442945 0.845642 O\n0.239425 0.557055 0.345642 O\n0.739425 0.942945 0.654358 O\n0.432390 0.844170 0.250000 O\n0.932390 0.655830 0.750000 O\n0.067610 0.344170 0.250000 O\n0.567610 0.155830 0.750000 O\n0.090971 0.880334 0.922684 O\n0.590971 0.619666 0.077316 O\n0.409029 0.380334 0.577316 O\n0.909029 0.119666 0.422684 O\n0.029433 0.198533 0.596129 O\n0.529433 0.301467 0.403871 O\n0.470567 0.698533 0.903871 O\n0.970567 0.801467 0.096129 O\n0.970567 0.801467 0.403871 O\n0.470567 0.698533 0.596129 O\n0.529433 0.301467 0.096129 O\n0.029433 0.198533 0.903871 O\n0.350070 0.074574 0.539150 O\n0.850070 0.425426 0.460850 O\n0.149930 0.574574 0.960850 O\n0.649930 0.925426 0.039150 O\n0.649930 0.925426 0.460850 O\n0.149930 0.574574 0.539150 O\n0.850070 0.425426 0.039150 O\n0.350070 0.074574 0.960850 O\n0.090971 0.880334 0.577316 O\n0.590971 0.619666 0.422684 O\n0.409029 0.380334 0.922684 O\n0.909029 0.119666 0.077316 O\n",
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"volume": 888.27632464417,
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"updated_at": "2021-11-28T01:36:22.694000Z",
"spacegroup": 62
},
{
"id": "mp-1036130",
"created_at": "2022-09-04T14:44:25.701889Z",
"structure_string": "Na1 Mg14 Mn1 O16\n1.0\n8.524339 0.000000 0.000000\n0.000000 8.524339 0.000000\n0.000000 0.000000 4.326790\nNa Mg Mn O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.251916 0.000000 0.500000 Mg\n0.748084 0.000000 0.500000 Mg\n0.254812 0.500000 0.500000 Mg\n0.745188 0.500000 0.500000 Mg\n0.000000 0.251916 0.500000 Mg\n0.500000 0.254812 0.500000 Mg\n0.000000 0.748084 0.500000 Mg\n0.500000 0.745188 0.500000 Mg\n0.255358 0.255358 0.000000 Mg\n0.744642 0.255358 0.000000 Mg\n0.255358 0.744642 0.000000 Mg\n0.744642 0.744642 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.237202 0.000000 O\n0.500000 0.233483 0.000000 O\n0.000000 0.762798 0.000000 O\n0.500000 0.766517 0.000000 O\n0.248504 0.248504 0.500000 O\n0.751496 0.248504 0.500000 O\n0.248504 0.751496 0.500000 O\n0.751496 0.751496 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.237202 0.000000 0.000000 O\n0.762798 0.000000 0.000000 O\n0.233483 0.500000 0.000000 O\n0.766517 0.500000 0.000000 O\n",
"nsites": 32,
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"elements": [
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"formula_full": "Na1 Mg14 Mn1 O16",
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"formula_anonymous": "ABC14D16",
"energy": -204.27022809,
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"updated_at": "2021-11-28T01:36:42.867000Z",
"spacegroup": 123
},
{
"id": "mp-1247102",
"created_at": "2022-09-04T14:44:25.711099Z",
"structure_string": "Mg2 Cr3 Ni1 S8\n1.0\n6.202111 -0.011903 3.590525\n2.056692 5.851016 3.589594\n-0.001303 -0.002065 7.183334\nMg Cr Ni S\n2 3 1 8\ndirect\n0.875384 0.875275 0.875595 Mg\n0.124622 0.124694 0.124451 Mg\n0.499992 0.500005 0.999958 Cr\n0.999992 0.500000 0.500023 Cr\n0.500003 0.000009 0.500028 Cr\n0.499976 0.500121 0.499854 Ni\n0.737307 0.737354 0.737028 S\n0.268030 0.267980 0.705141 S\n0.266600 0.706205 0.266548 S\n0.705931 0.267063 0.267049 S\n0.733400 0.293776 0.733462 S\n0.294081 0.732896 0.732971 S\n0.262690 0.262612 0.263018 S\n0.731996 0.732005 0.294876 S\n",
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"formula_full": "Mg2 Cr3 Ni1 S8",
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"formula_anonymous": "AB2C3D8",
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"updated_at": "2021-11-28T01:36:41.517000Z",
"spacegroup": 166
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{
"id": "mp-669526",
"created_at": "2022-09-04T14:44:25.802308Z",
"structure_string": "Hg8 B8 C32 N32\n1.0\n5.766240 0.000000 0.000000\n0.000000 7.550942 0.000000\n0.000000 0.000000 33.257571\nHg B C N\n8 8 32 32\ndirect\n0.892764 0.750000 0.396204 Hg\n0.107236 0.750000 0.896204 Hg\n0.592639 0.750000 0.337481 Hg\n0.107236 0.250000 0.603796 Hg\n0.592639 0.250000 0.162519 Hg\n0.407361 0.750000 0.837481 Hg\n0.892764 0.250000 0.103796 Hg\n0.407361 0.250000 0.662519 Hg\n0.355842 0.250000 0.455033 B\n0.644158 0.250000 0.955033 B\n0.025930 0.750000 0.195793 B\n0.974070 0.250000 0.804207 B\n0.644158 0.750000 0.544967 B\n0.025930 0.250000 0.304207 B\n0.355842 0.750000 0.044967 B\n0.974070 0.750000 0.695793 B\n0.189852 0.080989 0.307704 C\n0.189852 0.580989 0.192296 C\n0.730848 0.750000 0.499293 C\n0.108992 0.250000 0.762440 C\n0.260260 0.579437 0.068031 C\n0.739740 0.420563 0.931969 C\n0.260260 0.920563 0.068031 C\n0.891008 0.250000 0.262440 C\n0.810148 0.580989 0.692296 C\n0.630133 0.750000 0.043269 C\n0.269152 0.250000 0.500707 C\n0.260260 0.079437 0.431969 C\n0.189852 0.919011 0.192296 C\n0.739740 0.920563 0.568031 C\n0.369867 0.750000 0.543269 C\n0.369867 0.250000 0.956731 C\n0.739740 0.579437 0.568031 C\n0.739740 0.079437 0.931969 C\n0.108992 0.750000 0.737560 C\n0.810148 0.080989 0.807704 C\n0.630133 0.250000 0.456731 C\n0.260260 0.420563 0.431969 C\n0.834454 0.250000 0.338389 C\n0.165546 0.250000 0.838389 C\n0.810148 0.419011 0.807704 C\n0.269152 0.750000 0.999293 C\n0.891008 0.750000 0.237560 C\n0.165546 0.750000 0.661611 C\n0.810148 0.919011 0.692296 C\n0.189852 0.419011 0.307704 C\n0.730848 0.250000 0.000707 C\n0.834454 0.750000 0.161611 C\n0.169099 0.250000 0.960368 N\n0.224221 0.250000 0.534733 N\n0.809670 0.042725 0.585636 N\n0.779212 0.250000 0.233248 N\n0.685456 0.960509 0.810711 N\n0.681929 0.750000 0.138545 N\n0.809670 0.457275 0.585636 N\n0.224221 0.750000 0.965267 N\n0.314544 0.460509 0.189289 N\n0.190330 0.542725 0.414364 N\n0.685456 0.460509 0.689289 N\n0.809670 0.542725 0.914364 N\n0.685456 0.539491 0.810711 N\n0.830901 0.750000 0.039632 N\n0.775779 0.750000 0.465267 N\n0.809670 0.957275 0.914364 N\n0.830901 0.250000 0.460368 N\n0.220788 0.250000 0.733248 N\n0.318071 0.750000 0.638545 N\n0.190330 0.957275 0.414364 N\n0.314544 0.539491 0.310711 N\n0.220788 0.750000 0.766752 N\n0.314544 0.960509 0.310711 N\n0.169099 0.750000 0.539632 N\n0.190330 0.457275 0.085636 N\n0.190330 0.042725 0.085636 N\n0.681929 0.250000 0.361455 N\n0.779212 0.750000 0.266752 N\n0.318071 0.250000 0.861455 N\n0.314544 0.039491 0.189289 N\n0.775779 0.250000 0.034733 N\n0.685456 0.039491 0.689289 N\n",
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"elements": [
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"C",
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],
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"density": 2.8941004480791808,
"density_atomic": 0.05524660706238515,
"volume": 1448.0527267432553,
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"formula_full": "Hg8 B8 C32 N32",
"formula_reduced": "HgB(CN)4",
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"energy": -602.4552966800001,
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{
"id": "mp-1026446",
"created_at": "2022-09-04T14:44:25.690762Z",
"structure_string": "Mg14 Bi1 W1\n1.0\n6.312413 0.000000 0.000000\n-3.156207 5.466709 0.000000\n0.000000 0.000000 10.264608\nMg Bi W\n14 1 1\ndirect\n0.163998 0.831998 0.125000 Mg\n0.167599 0.833799 0.625000 Mg\n0.668002 0.336002 0.125000 Mg\n0.666201 0.332401 0.625000 Mg\n0.668002 0.831998 0.125000 Mg\n0.666201 0.833799 0.625000 Mg\n0.328734 0.171266 0.359306 Mg\n0.328734 0.171266 0.890694 Mg\n0.328734 0.657469 0.359306 Mg\n0.328734 0.657469 0.890694 Mg\n0.842531 0.171266 0.359306 Mg\n0.842531 0.171266 0.890694 Mg\n0.833333 0.666667 0.373739 Mg\n0.833333 0.666667 0.876261 Mg\n0.166667 0.333333 0.625000 Bi\n0.166667 0.333333 0.125000 W\n",
"nsites": 16,
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],
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"formula_full": "Mg14 Bi1 W1",
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{
"id": "mp-14340",
"created_at": "2022-09-04T14:44:25.692077Z",
"structure_string": "Rb4 Pd6 Se8\n1.0\n0.000000 5.678363 14.078462\n3.241198 0.000000 14.078462\n3.241198 5.678363 0.000000\nRb Pd Se\n4 6 8\ndirect\n0.574382 0.574382 0.425618 Rb\n0.824382 0.824382 0.675618 Rb\n0.675618 0.675618 0.824382 Rb\n0.425618 0.425618 0.574382 Rb\n0.750591 0.750591 0.249409 Pd\n0.000591 0.000591 0.499409 Pd\n0.499409 0.499409 0.000591 Pd\n0.000000 0.000000 0.000000 Pd\n0.250000 0.250000 0.250000 Pd\n0.249409 0.249409 0.750591 Pd\n0.227874 0.888268 0.104100 Se\n0.361732 0.022126 0.470243 Se\n0.145900 0.470243 0.022126 Se\n0.470243 0.145900 0.361732 Se\n0.779757 0.104100 0.888268 Se\n0.104100 0.779757 0.227874 Se\n0.888268 0.227874 0.779757 Se\n0.022126 0.361732 0.145900 Se\n",
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"formula_full": "Rb4 Pd6 Se8",
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"spacegroup": 70
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{
"id": "mp-1175114",
"created_at": "2022-09-04T14:44:25.694788Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.443693 7.688827 0.000000\n-1.443693 7.688827 0.000000\n0.000000 6.773083 9.676878\nLi Mn Co O\n7 2 3 12\ndirect\n0.336233 0.336233 0.237955 Li\n0.663648 0.663648 0.760451 Li\n0.013891 0.013891 0.235182 Li\n0.322877 0.322877 0.771261 Li\n0.992066 0.992066 0.756801 Li\n0.671184 0.671184 0.242159 Li\n0.666968 0.666968 0.998003 Li\n0.005847 0.005847 0.995341 Mn\n0.336109 0.336109 0.495604 Mn\n0.000578 0.000578 0.504648 Co\n0.317583 0.317583 0.008893 Co\n0.665938 0.665938 0.498288 Co\n0.499176 0.499176 0.888259 O\n0.839049 0.839049 0.383775 O\n0.153646 0.153646 0.882692 O\n0.489325 0.489325 0.390390 O\n0.163033 0.163033 0.387642 O\n0.833760 0.833760 0.885870 O\n0.180184 0.180184 0.600419 O\n0.499231 0.499231 0.111012 O\n0.832330 0.832330 0.609156 O\n0.174377 0.174377 0.125182 O\n0.844673 0.844673 0.108247 O\n0.498296 0.498296 0.622771 O\n",
"nsites": 24,
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "mp-757270",
"created_at": "2022-09-04T14:44:25.697569Z",
"structure_string": "Li4 Cr4 P4 O16\n1.0\n4.987958 0.000000 0.000000\n0.000000 7.242248 0.000000\n0.000000 0.000000 9.988600\nLi Cr P O\n4 4 4 16\ndirect\n0.197743 0.286150 0.153209 Li\n0.697743 0.786150 0.346791 Li\n0.302257 0.286150 0.653209 Li\n0.802257 0.786150 0.846791 Li\n0.214078 0.785817 0.142435 Cr\n0.714078 0.285817 0.357565 Cr\n0.285922 0.785817 0.642435 Cr\n0.785922 0.285817 0.857565 Cr\n0.689873 0.536799 0.093993 P\n0.189873 0.036799 0.406007 P\n0.810127 0.536799 0.593993 P\n0.310127 0.036799 0.906007 P\n0.243867 0.043147 0.058590 O\n0.381526 0.526503 0.120195 O\n0.819272 0.360690 0.154765 O\n0.794286 0.719015 0.156679 O\n0.294286 0.219015 0.343321 O\n0.319272 0.860690 0.345235 O\n0.881526 0.026503 0.379805 O\n0.743867 0.543147 0.441410 O\n0.256133 0.043147 0.558590 O\n0.118474 0.526503 0.620195 O\n0.680728 0.360690 0.654765 O\n0.705714 0.719015 0.656679 O\n0.205714 0.219015 0.843321 O\n0.180728 0.860690 0.845235 O\n0.618474 0.026503 0.879805 O\n0.756133 0.543147 0.941410 O\n",
"nsites": 28,
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],
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"formula_full": "Li4 Cr4 P4 O16",
"formula_reduced": "LiCrPO4",
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