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{
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"results": [
{
"id": "mp-645690",
"created_at": "2022-09-04T14:40:18.247100Z",
"structure_string": "Eu4 Dy8 Se16\n1.0\n4.141350 0.000000 0.000000\n0.000000 12.527249 0.000000\n0.000000 0.000000 14.957657\nEu Dy Se\n4 8 16\ndirect\n0.250000 0.758206 0.335852 Eu\n0.750000 0.741794 0.835852 Eu\n0.250000 0.258206 0.164148 Eu\n0.750000 0.241794 0.664148 Eu\n0.250000 0.418471 0.901271 Dy\n0.750000 0.066692 0.889828 Dy\n0.750000 0.581529 0.098729 Dy\n0.750000 0.081529 0.401271 Dy\n0.250000 0.433308 0.389828 Dy\n0.250000 0.918471 0.598729 Dy\n0.750000 0.566692 0.610172 Dy\n0.250000 0.933308 0.110172 Dy\n0.250000 0.207475 0.823823 Se\n0.250000 0.523777 0.215954 Se\n0.250000 0.023777 0.284046 Se\n0.250000 0.132792 0.529739 Se\n0.750000 0.976223 0.715954 Se\n0.750000 0.792525 0.176177 Se\n0.750000 0.089287 0.079187 Se\n0.750000 0.867208 0.470261 Se\n0.750000 0.589287 0.420813 Se\n0.250000 0.410713 0.579187 Se\n0.250000 0.910713 0.920813 Se\n0.750000 0.367208 0.029739 Se\n0.250000 0.632792 0.970261 Se\n0.750000 0.292525 0.323823 Se\n0.750000 0.476223 0.784046 Se\n0.250000 0.707475 0.676177 Se\n",
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"formula_full": "Eu4 Dy8 Se16",
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},
{
"id": "mp-675846",
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"structure_string": "Ca5 Th1 F14\n1.0\n3.895134 0.000000 0.000000\n-1.915362 3.482891 0.000000\n-0.110440 -0.258337 19.778710\nCa Th F\n5 1 14\ndirect\n0.035170 0.018294 0.994814 Ca\n0.038828 0.998680 0.514801 Ca\n0.386940 0.642241 0.831079 Ca\n0.714035 0.318137 0.673055 Ca\n0.707516 0.401481 0.155701 Ca\n0.367662 0.701505 0.334396 Th\n0.048813 0.980552 0.871189 F\n0.717346 0.308294 0.791784 F\n0.362996 0.661671 0.470667 F\n0.381823 0.651717 0.713114 F\n0.047386 0.984640 0.634842 F\n0.717912 0.420805 0.267951 F\n0.708219 0.332438 0.555091 F\n0.683511 0.327436 0.382052 F\n0.037514 0.056400 0.117595 F\n0.011032 0.974534 0.401565 F\n0.045997 0.071527 0.287819 F\n0.374031 0.734741 0.204053 F\n0.368045 0.690750 0.034595 F\n0.698555 0.350826 0.957170 F\n",
"nsites": 20,
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"Th",
"F"
],
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"density_atomic": 0.07453662892745291,
"volume": 268.32445051232673,
"volume_molar": 8.07943805167443,
"formula_full": "Ca5 Th1 F14",
"formula_reduced": "Ca5ThF14",
"formula_anonymous": "AB5C14",
"energy": -127.41119906,
"energy_per_atom": -6.370559953,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:55.400000Z",
"spacegroup": 1
},
{
"id": "mp-1111203",
"created_at": "2022-09-04T14:40:18.310169Z",
"structure_string": "K2 Rb1 Tl1 Br6\n1.0\n0.000000 6.002931 6.002931\n6.002931 0.000000 6.002931\n6.002931 6.002931 0.000000\nK Rb Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tl\n0.768964 0.231036 0.231036 Br\n0.231036 0.231036 0.768964 Br\n0.231036 0.768964 0.768964 Br\n0.231036 0.768964 0.231036 Br\n0.768964 0.231036 0.768964 Br\n0.768964 0.768964 0.231036 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Rb",
"Tl",
"Br"
],
"chemical_system": "Br-K-Rb-Tl",
"density": 3.2527767120856708,
"density_atomic": 0.023114257653440624,
"volume": 432.6334053177551,
"volume_molar": 26.05379264301654,
"formula_full": "K2 Rb1 Tl1 Br6",
"formula_reduced": "K2RbTlBr6",
"formula_anonymous": "ABC2D6",
"energy": -30.271684910000005,
"energy_per_atom": -3.0271684910000003,
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"band_gap": 1.5429,
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"updated_at": "2021-11-28T01:34:53.808000Z",
"spacegroup": 225
},
{
"id": "mp-1181977",
"created_at": "2022-09-04T14:40:18.251275Z",
"structure_string": "Ca4 Ti8 O24\n1.0\n8.979032 0.000000 0.000000\n0.000000 5.225249 0.000000\n0.000000 0.017485 10.030469\nCa Ti O\n4 8 24\ndirect\n0.996211 0.507193 0.249614 Ca\n0.496211 0.992807 0.750386 Ca\n0.003789 0.492807 0.750386 Ca\n0.503789 0.007193 0.249614 Ca\n0.661873 0.507790 0.490498 Ti\n0.161873 0.992210 0.509502 Ti\n0.338127 0.492210 0.509502 Ti\n0.838127 0.007790 0.490498 Ti\n0.677331 0.500766 0.988440 Ti\n0.177331 0.999234 0.011560 Ti\n0.322669 0.499234 0.011560 Ti\n0.822669 0.000766 0.988440 Ti\n0.999429 0.870188 0.391479 O\n0.499429 0.629812 0.608521 O\n0.000571 0.129812 0.608521 O\n0.500571 0.370188 0.391479 O\n0.496134 0.358569 0.896501 O\n0.996134 0.141431 0.103499 O\n0.503866 0.641431 0.103499 O\n0.003866 0.858569 0.896501 O\n0.318286 0.188227 0.114603 O\n0.818286 0.311773 0.885397 O\n0.681714 0.811773 0.885397 O\n0.181714 0.688227 0.114603 O\n0.823094 0.675930 0.603687 O\n0.323094 0.824070 0.396313 O\n0.176906 0.324070 0.396313 O\n0.676906 0.175930 0.603687 O\n0.820115 0.330924 0.398093 O\n0.320115 0.169076 0.601907 O\n0.179885 0.669076 0.601907 O\n0.679885 0.830924 0.398093 O\n0.324806 0.813503 0.903630 O\n0.824806 0.686497 0.096370 O\n0.675194 0.186497 0.096370 O\n0.175194 0.313503 0.903630 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Ti",
"O"
],
"chemical_system": "Ca-O-Ti",
"density": 3.2717529900433435,
"density_atomic": 0.07649706110874642,
"volume": 470.6063145200212,
"volume_molar": 7.872381857178888,
"formula_full": "Ca4 Ti8 O24",
"formula_reduced": "CaTi2O6",
"formula_anonymous": "AB2C6",
"energy": -295.45165934,
"energy_per_atom": -8.206990537222222,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:51.069000Z",
"spacegroup": 14
},
{
"id": "mp-756080",
"created_at": "2022-09-04T14:40:18.253271Z",
"structure_string": "Li1 Mn2 Fe3 O8\n1.0\n-3.016606 3.030980 4.214041\n3.016606 -3.030980 4.214041\n3.016606 3.030980 -4.214041\nLi Mn Fe O\n1 2 3 8\ndirect\n0.367682 0.867682 0.500000 Li\n0.255742 0.502135 0.753607 Mn\n0.748528 0.502135 0.246393 Mn\n0.748570 0.996018 0.247448 Fe\n0.748570 0.501121 0.752552 Fe\n0.129216 0.129216 0.000000 Fe\n0.508642 0.283342 0.774700 O\n0.508642 0.733942 0.225300 O\n0.502694 0.731029 0.771664 O\n0.959365 0.731029 0.228336 O\n0.541281 0.269287 0.271994 O\n0.997293 0.269287 0.728006 O\n0.991888 0.266947 0.275059 O\n0.991888 0.716830 0.724941 O\n",
"nsites": 14,
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"elements": [
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"Mn",
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],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.442749563774298,
"density_atomic": 0.09083801312532615,
"volume": 154.1204999792837,
"volume_molar": 6.629538177691597,
"formula_full": "Li1 Mn2 Fe3 O8",
"formula_reduced": "LiMn2Fe3O8",
"formula_anonymous": "AB2C3D8",
"energy": -110.78747235,
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"updated_at": "2021-11-28T01:34:53.827000Z",
"spacegroup": 44
},
{
"id": "mp-755783",
"created_at": "2022-09-04T14:40:18.263965Z",
"structure_string": "Li4 Ti2 B4 O12\n1.0\n-4.992272 0.000000 0.000000\n-0.053196 -6.871194 0.000000\n0.350076 2.775342 7.575059\nLi Ti B O\n4 2 4 12\ndirect\n0.826725 0.921641 0.099824 Li\n0.628144 0.775558 0.398085 Li\n0.371856 0.224442 0.601915 Li\n0.173275 0.078359 0.900176 Li\n0.877602 0.589681 0.749842 Ti\n0.122398 0.410319 0.250158 Ti\n0.854783 0.190538 0.447563 B\n0.673376 0.345542 0.113176 B\n0.326624 0.654458 0.886824 B\n0.145217 0.809462 0.552437 B\n0.900899 0.733686 0.598904 O\n0.785029 0.535821 0.218222 O\n0.866087 0.197049 0.054725 O\n0.742979 0.329121 0.600467 O\n0.745276 0.011306 0.348187 O\n0.600199 0.687275 0.909410 O\n0.399801 0.312725 0.090590 O\n0.254724 0.988694 0.651813 O\n0.257021 0.670879 0.399533 O\n0.133913 0.802951 0.945275 O\n0.214971 0.464179 0.781778 O\n0.099101 0.266314 0.401096 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "B-Li-O-Ti",
"density": 2.292483065575525,
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"volume": 259.84625967101294,
"volume_molar": 7.112867053174322,
"formula_full": "Li4 Ti2 B4 O12",
"formula_reduced": "Li2Ti(BO3)2",
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"energy": -172.94302482,
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"updated_at": "2021-11-28T01:35:01.606000Z",
"spacegroup": 2
},
{
"id": "mp-31194",
"created_at": "2022-09-04T14:40:18.265320Z",
"structure_string": "Li26 Ga42 Cu12\n1.0\n-6.821926 6.821926 6.821926\n6.821926 -6.821926 6.821926\n6.821926 6.821926 -6.821926\nLi Ga Cu\n26 42 12\ndirect\n0.795165 0.295165 0.500000 Li\n0.500000 0.204835 0.704835 Li\n0.295165 0.500000 0.795165 Li\n0.500000 0.795165 0.295165 Li\n0.704835 0.500000 0.204835 Li\n0.204835 0.704835 0.500000 Li\n0.000000 0.000000 0.627409 Li\n0.000000 0.627409 0.000000 Li\n0.372591 0.372591 0.372591 Li\n0.627409 0.000000 0.000000 Li\n0.000000 0.000000 0.372591 Li\n0.000000 0.372591 0.000000 Li\n0.627409 0.627409 0.627409 Li\n0.372591 0.000000 0.000000 Li\n0.579787 0.695502 0.884285 Li\n0.884285 0.188783 0.304498 Li\n0.695502 0.115715 0.811218 Li\n0.115715 0.811218 0.695502 Li\n0.304498 0.115715 0.420213 Li\n0.884285 0.579787 0.695502 Li\n0.695502 0.884285 0.579787 Li\n0.304498 0.884285 0.188782 Li\n0.115715 0.420213 0.304498 Li\n0.811217 0.695502 0.115715 Li\n0.420213 0.304498 0.115715 Li\n0.188783 0.304498 0.884285 Li\n0.093107 0.500000 0.593107 Ga\n0.593107 0.093107 0.500000 Ga\n0.500000 0.406893 0.906893 Ga\n0.406893 0.906893 0.500000 Ga\n0.500000 0.593107 0.093107 Ga\n0.906893 0.500000 0.406893 Ga\n0.097341 0.159520 0.256861 Ga\n0.937820 0.097341 0.840480 Ga\n0.840480 0.743139 0.902659 Ga\n0.743139 0.902659 0.840480 Ga\n0.159520 0.062180 0.902659 Ga\n0.256861 0.097341 0.159520 Ga\n0.159520 0.256861 0.097341 Ga\n0.840480 0.937820 0.097341 Ga\n0.062180 0.902659 0.159520 Ga\n0.902659 0.840480 0.743139 Ga\n0.902659 0.159520 0.062180 Ga\n0.097341 0.840480 0.937820 Ga\n0.030487 0.245878 0.594747 Ga\n0.784609 0.348870 0.754122 Ga\n0.435740 0.405253 0.651130 Ga\n0.405253 0.651130 0.435740 Ga\n0.564260 0.215391 0.969513 Ga\n0.594747 0.030487 0.245878 Ga\n0.245878 0.594747 0.030487 Ga\n0.754122 0.784609 0.348870 Ga\n0.215391 0.969513 0.564260 Ga\n0.651130 0.435740 0.405253 Ga\n0.969513 0.564260 0.215391 Ga\n0.348870 0.754122 0.784609 Ga\n0.969513 0.754122 0.405253 Ga\n0.215391 0.651130 0.245878 Ga\n0.564260 0.594747 0.348870 Ga\n0.594747 0.348870 0.564260 Ga\n0.435740 0.784609 0.030487 Ga\n0.405253 0.969513 0.754122 Ga\n0.754122 0.405253 0.969513 Ga\n0.245878 0.215391 0.651130 Ga\n0.784609 0.030487 0.435740 Ga\n0.348870 0.564260 0.594747 Ga\n0.030487 0.435740 0.784609 Ga\n0.651130 0.245878 0.215391 Ga\n0.177511 0.317559 0.495070 Cu\n0.859953 0.177511 0.682441 Cu\n0.682441 0.504930 0.822489 Cu\n0.504930 0.822489 0.682441 Cu\n0.317559 0.140047 0.822489 Cu\n0.495070 0.177511 0.317559 Cu\n0.317559 0.495070 0.177511 Cu\n0.682441 0.859953 0.177511 Cu\n0.140047 0.822489 0.317559 Cu\n0.822489 0.682441 0.504930 Cu\n0.822489 0.317559 0.140047 Cu\n0.177511 0.682441 0.859953 Cu\n",
"nsites": 80,
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],
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"density": 5.062142244805153,
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"volume": 1269.9335702008939,
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"formula_full": "Li26 Ga42 Cu12",
"formula_reduced": "Li13(Ga7Cu2)3",
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"energy": -248.91200557,
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"spacegroup": 204
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{
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"structure_string": "Nb1 B2\n1.0\n1.556042 -2.695143 0.000000\n1.556042 2.695143 0.000000\n0.000000 0.000000 3.337463\nNb B\n1 2\ndirect\n0.000000 0.000000 0.000000 Nb\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n",
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"volume": 27.993008986317953,
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"updated_at": "2021-11-28T01:34:51.661000Z",
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},
{
"id": "mp-1069882",
"created_at": "2022-09-04T14:40:18.278409Z",
"structure_string": "La1 Si3 Os1\n1.0\n-2.146104 2.146104 5.015067\n2.146104 -2.146104 5.015067\n2.146104 2.146104 -5.015067\nLa Si Os\n1 3 1\ndirect\n0.998923 0.998923 0.000000 La\n0.417589 0.417589 0.000000 Si\n0.261222 0.761222 0.500000 Si\n0.761222 0.261222 0.500000 Si\n0.655043 0.655043 0.000000 Os\n",
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"formula_full": "La1 Si3 Os1",
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{
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"created_at": "2022-09-04T14:40:18.292917Z",
"structure_string": "Ga2 H10 N4 F4\n1.0\n2.929627 5.613689 0.000000\n-2.929627 5.613689 0.000000\n0.000000 0.140860 5.009466\nGa H N F\n2 10 4 4\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.111813 0.111813 0.426128 H\n0.042925 0.340154 0.211576 H\n0.340154 0.042925 0.211576 H\n0.648777 0.648777 0.111074 H\n0.723649 0.723649 0.401969 H\n0.276351 0.276351 0.598031 H\n0.351223 0.351223 0.888926 H\n0.659846 0.957075 0.788424 H\n0.957075 0.659846 0.788424 H\n0.888187 0.888187 0.573872 H\n0.644029 0.644029 0.312177 N\n0.143198 0.143198 0.232316 N\n0.856802 0.856802 0.767684 N\n0.355971 0.355971 0.687823 N\n0.310416 0.831947 0.764147 F\n0.831947 0.310416 0.764147 F\n0.168053 0.689584 0.235853 F\n0.689584 0.168053 0.235853 F\n",
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"density": 2.837370589930735,
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"volume": 164.7715045934353,
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"formula_full": "Ga2 H10 N4 F4",
"formula_reduced": "GaH5(NF)2",
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"updated_at": "2021-11-28T01:34:51.579000Z",
"spacegroup": 12
},
{
"id": "mp-1516351",
"created_at": "2022-09-04T14:40:18.294345Z",
"structure_string": "Ba1 Sr1 Dy1 V1 O6\n1.0\n-0.000000 -4.141503 -4.141503\n4.141503 0.000000 -4.141503\n4.141503 -4.141503 -0.000000\nBa Sr Dy V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 -0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 V\n0.730825 0.269175 0.269175 O\n0.269175 0.730825 0.730825 O\n0.730825 0.269175 0.730825 O\n0.269175 0.730825 0.269175 O\n0.730825 0.730825 0.269175 O\n0.269175 0.269175 0.730825 O\n",
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],
"chemical_system": "Ba-Dy-O-Sr-V",
"density": 6.245962016245614,
"density_atomic": 0.07038758478475553,
"volume": 142.07050903337415,
"volume_molar": 8.555686032438308,
"formula_full": "Ba1 Sr1 Dy1 V1 O6",
"formula_reduced": "BaSrDyVO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:34:54.630000Z",
"spacegroup": 216
},
{
"id": "mp-1205512",
"created_at": "2022-09-04T14:40:18.297977Z",
"structure_string": "K1 Ba2 I1 O6\n1.0\n0.000000 4.372853 4.372853\n4.372853 0.000000 4.372853\n4.372853 4.372853 0.000000\nK Ba I O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 I\n0.782435 0.217565 0.217565 O\n0.217565 0.782435 0.782435 O\n0.217565 0.782435 0.217565 O\n0.782435 0.217565 0.782435 O\n0.217565 0.217565 0.782435 O\n0.782435 0.782435 0.217565 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"I",
"O"
],
"chemical_system": "Ba-I-K-O",
"density": 5.328661912974667,
"density_atomic": 0.05979644565124606,
"volume": 167.2340202011926,
"volume_molar": 10.071068095122653,
"formula_full": "K1 Ba2 I1 O6",
"formula_reduced": "KBa2IO6",
"formula_anonymous": "ABC2D6",
"energy": -57.53584769,
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"updated_at": "2021-11-28T01:34:51.311000Z",
"spacegroup": 225
}
]
}