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{
"id": "mp-1070275",
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"structure_string": "Al3 Tc2\n1.0\n2.178047 -3.772489 0.000000\n2.178047 3.772489 0.000000\n0.000000 0.000000 5.121001\nAl Tc\n3 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.391880 Al\n0.333333 0.666667 0.608120 Al\n0.666667 0.333333 0.896201 Tc\n0.333333 0.666667 0.103799 Tc\n",
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{
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{
"id": "mp-1194941",
"created_at": "2022-09-04T14:42:09.061184Z",
"structure_string": "Hg16 Bi4 Se8 Cl20\n1.0\n10.683031 0.000000 0.000000\n0.000000 9.728615 0.000000\n0.000000 8.654481 14.605164\nHg Bi Se Cl\n16 4 8 20\ndirect\n0.749478 0.855535 0.046881 Hg\n0.750522 0.855535 0.546881 Hg\n0.250522 0.144465 0.953119 Hg\n0.249478 0.144465 0.453119 Hg\n0.749036 0.170770 0.950355 Hg\n0.750964 0.170770 0.450355 Hg\n0.250964 0.829230 0.049645 Hg\n0.249036 0.829230 0.549645 Hg\n0.745825 0.514822 0.991867 Hg\n0.754175 0.514822 0.491867 Hg\n0.254175 0.485178 0.008133 Hg\n0.245825 0.485178 0.508133 Hg\n0.505594 0.511318 0.646765 Hg\n0.994406 0.511318 0.146765 Hg\n0.494406 0.488682 0.353235 Hg\n0.005594 0.488682 0.853235 Hg\n0.000164 0.017827 0.735173 Bi\n0.499836 0.017827 0.235173 Bi\n0.999836 0.982173 0.264827 Bi\n0.500164 0.982173 0.764827 Bi\n0.756950 0.543646 0.132189 Se\n0.743050 0.543646 0.632189 Se\n0.243050 0.456354 0.867811 Se\n0.256950 0.456354 0.367811 Se\n0.733193 0.482313 0.353283 Se\n0.766807 0.482313 0.853283 Se\n0.266807 0.517687 0.646717 Se\n0.233193 0.517687 0.146717 Se\n0.502302 0.198381 0.826954 Cl\n0.997698 0.198381 0.326954 Cl\n0.497698 0.801619 0.173046 Cl\n0.002302 0.801619 0.673046 Cl\n0.500918 0.787980 0.696734 Cl\n0.999082 0.787980 0.196734 Cl\n0.499082 0.212020 0.303266 Cl\n0.000918 0.212020 0.803266 Cl\n0.536838 0.237053 0.591737 Cl\n0.963162 0.237053 0.091737 Cl\n0.463162 0.762947 0.408263 Cl\n0.036838 0.762947 0.908263 Cl\n0.972719 0.264569 0.559638 Cl\n0.527281 0.264569 0.059638 Cl\n0.027281 0.735431 0.440362 Cl\n0.472719 0.735431 0.940362 Cl\n0.743343 0.936202 0.797239 Cl\n0.756657 0.936202 0.297239 Cl\n0.256657 0.063798 0.202761 Cl\n0.243343 0.063798 0.702761 Cl\n",
"nsites": 48,
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"elements": [
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"Cl"
],
"chemical_system": "Bi-Cl-Hg-Se",
"density": 5.892121520865935,
"density_atomic": 0.03162199704746052,
"volume": 1517.9306964059929,
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"formula_full": "Hg16 Bi4 Se8 Cl20",
"formula_reduced": "Hg4BiSe2Cl5",
"formula_anonymous": "AB2C4D5",
"energy": -130.32229766,
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"updated_at": "2021-11-28T01:35:39.672000Z",
"spacegroup": 14
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{
"id": "mp-1235592",
"created_at": "2022-09-04T14:42:09.075491Z",
"structure_string": "Li1 Y2 Fe4 O8\n1.0\n5.649694 0.194390 3.561623\n2.061839 5.254233 3.472766\n0.402087 0.189371 6.654706\nLi Y Fe O\n1 2 4 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.652521 0.646639 0.653832 Y\n0.347479 0.353361 0.346168 Y\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.245692 0.722855 0.760409 O\n0.239947 0.276538 0.753841 O\n0.227385 0.765225 0.225786 O\n0.217534 0.226963 0.218396 O\n0.760053 0.723462 0.246159 O\n0.754308 0.277145 0.239591 O\n0.772615 0.234775 0.774214 O\n0.782466 0.773037 0.781604 O\n",
"nsites": 15,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Y",
"density": 4.804469247083584,
"density_atomic": 0.08095043205089847,
"volume": 185.29857864833366,
"volume_molar": 7.439294154987973,
"formula_full": "Li1 Y2 Fe4 O8",
"formula_reduced": "LiY2(FeO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -121.40235444,
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"updated_at": "2021-11-28T01:35:32.778000Z",
"spacegroup": 12
},
{
"id": "mp-861867",
"created_at": "2022-09-04T14:42:09.075695Z",
"structure_string": "Ac2 I6\n1.0\n5.797535 -10.041626 0.000000\n5.797535 10.041626 0.000000\n0.000000 0.000000 4.390259\nAc I\n2 6\ndirect\n0.333333 0.666667 0.750000 Ac\n0.666667 0.333333 0.250000 Ac\n0.211024 0.422049 0.250000 I\n0.577951 0.788976 0.250000 I\n0.211024 0.788976 0.250000 I\n0.788976 0.577951 0.750000 I\n0.422049 0.211024 0.750000 I\n0.788976 0.211024 0.750000 I\n",
"nsites": 8,
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"elements": [
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"chemical_system": "Ac-I",
"density": 3.9483019114656055,
"density_atomic": 0.015650291397742787,
"volume": 511.1725907642733,
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"formula_full": "Ac2 I6",
"formula_reduced": "AcI3",
"formula_anonymous": "AB3",
"energy": -31.79445133,
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"updated_at": "2021-11-28T01:35:38.744000Z",
"spacegroup": 194
},
{
"id": "mp-31385",
"created_at": "2022-09-04T14:42:09.083699Z",
"structure_string": "Er10 Sn6\n1.0\n4.443839 -7.696955 0.000000\n4.443839 7.696955 0.000000\n0.000000 0.000000 6.495736\nEr Sn\n10 6\ndirect\n0.000000 0.762207 0.750000 Er\n0.000000 0.237793 0.250000 Er\n0.762207 0.762207 0.250000 Er\n0.762207 0.000000 0.750000 Er\n0.237793 0.237793 0.750000 Er\n0.237793 0.000000 0.250000 Er\n0.333333 0.666667 0.500000 Er\n0.666667 0.333333 0.000000 Er\n0.666667 0.333333 0.500000 Er\n0.333333 0.666667 0.000000 Er\n0.394951 0.000000 0.750000 Sn\n0.394951 0.394951 0.250000 Sn\n0.000000 0.605049 0.250000 Sn\n0.000000 0.394951 0.750000 Sn\n0.605049 0.605049 0.750000 Sn\n0.605049 0.000000 0.250000 Sn\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Er-Sn",
"density": 8.911986924739303,
"density_atomic": 0.03600678599030148,
"volume": 444.36068257549124,
"volume_molar": 16.72501611674555,
"formula_full": "Er10 Sn6",
"formula_reduced": "Er5Sn3",
"formula_anonymous": "A3B5",
"energy": -81.07196211,
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"spacegroup": 193
},
{
"id": "mp-1022140",
"created_at": "2022-09-04T14:42:09.083934Z",
"structure_string": "Rb1 Mg6 Cu1\n1.0\n3.141691 -7.720079 0.000000\n3.141691 7.720079 0.000000\n0.000000 0.000000 4.594019\nRb Mg Cu\n1 6 1\ndirect\n0.282916 0.717084 0.500000 Rb\n0.208514 0.301617 0.000000 Mg\n0.698383 0.791486 0.000000 Mg\n0.683680 0.316320 0.000000 Mg\n0.323128 0.167397 0.500000 Mg\n0.832603 0.676872 0.500000 Mg\n0.873257 0.126743 0.500000 Mg\n0.097517 0.902483 0.000000 Cu\n",
"nsites": 8,
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"elements": [
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],
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"density": 2.1970154053366726,
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"volume": 222.84761738835886,
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"formula_full": "Rb1 Mg6 Cu1",
"formula_reduced": "RbMg6Cu",
"formula_anonymous": "ABC6",
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"spacegroup": 38
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{
"id": "mp-756891",
"created_at": "2022-09-04T14:42:09.517228Z",
"structure_string": "Li4 Nb3 Cr5 O16\n1.0\n2.987446 5.227181 0.000000\n-2.987446 5.227181 0.000000\n0.000000 0.060728 9.762743\nLi Nb Cr O\n4 3 5 16\ndirect\n0.667403 0.667403 0.897011 Li\n0.011118 0.011118 0.995431 Li\n0.005376 0.005376 0.494906 Li\n0.334008 0.334008 0.386455 Li\n0.831759 0.831759 0.211542 Nb\n0.644511 0.187312 0.711294 Nb\n0.187312 0.644511 0.711294 Nb\n0.831744 0.339839 0.214514 Cr\n0.666183 0.666183 0.480717 Cr\n0.339839 0.831744 0.214514 Cr\n0.166869 0.166869 0.713969 Cr\n0.328717 0.328717 0.989634 Cr\n0.829496 0.329251 0.601338 O\n0.521129 0.521129 0.338422 O\n0.669889 0.669889 0.103202 O\n0.000166 0.000166 0.312102 O\n0.003602 0.003602 0.812974 O\n0.329251 0.829496 0.601338 O\n0.960331 0.521849 0.340125 O\n0.521849 0.960331 0.340125 O\n0.162861 0.162861 0.101716 O\n0.832999 0.832999 0.599318 O\n0.480134 0.041894 0.840699 O\n0.041894 0.480134 0.840699 O\n0.320094 0.320094 0.588490 O\n0.669251 0.159231 0.103526 O\n0.483349 0.483349 0.858975 O\n0.159231 0.669251 0.103526 O\n",
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"volume": 304.9084462714914,
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"formula_full": "Li4 Nb3 Cr5 O16",
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"formula_anonymous": "A3B4C5D16",
"energy": -236.55832719,
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{
"id": "mp-757584",
"created_at": "2022-09-04T14:42:09.526004Z",
"structure_string": "Li8 V2 P4 O18\n1.0\n3.395855 -7.325493 0.000000\n3.395855 7.325493 0.000000\n0.000000 0.000000 7.235069\nLi V P O\n8 2 4 18\ndirect\n0.385312 0.614688 0.227618 Li\n0.885312 0.114688 0.772382 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.614688 0.385312 0.772382 Li\n0.114688 0.885312 0.227618 Li\n0.750000 0.750000 0.500000 Li\n0.250000 0.250000 0.500000 Li\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.388166 0.611834 0.771487 P\n0.888166 0.111834 0.228513 P\n0.611834 0.388166 0.228513 P\n0.111834 0.888166 0.771487 P\n0.988963 0.011037 0.282829 O\n0.488963 0.511037 0.717171 O\n0.856543 0.143457 0.025726 O\n0.356543 0.643457 0.974274 O\n0.040193 0.345297 0.317579 O\n0.154703 0.459807 0.682421 O\n0.654703 0.959807 0.317579 O\n0.540193 0.845297 0.682421 O\n0.750000 0.250000 0.598326 O\n0.250000 0.750000 0.401674 O\n0.845297 0.540193 0.317579 O\n0.959807 0.654703 0.682421 O\n0.345297 0.040193 0.682421 O\n0.459807 0.154703 0.317579 O\n0.143457 0.856543 0.974274 O\n0.643457 0.356543 0.025726 O\n0.511037 0.488963 0.282829 O\n0.011037 0.988963 0.717171 O\n",
"nsites": 32,
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"elements": [
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"density": 2.6262011522302062,
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"formula_full": "Li8 V2 P4 O18",
"formula_reduced": "Li4VP2O9",
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"energy": -228.22512314,
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{
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}