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{
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{
"id": "mp-1184184",
"created_at": "2022-09-04T14:47:36.011788Z",
"structure_string": "Er6 In2\n1.0\n3.429919 -5.940795 0.000000\n3.429919 5.940795 0.000000\n0.000000 0.000000 5.486634\nEr In\n6 2\ndirect\n0.829800 0.170200 0.750000 Er\n0.340399 0.170200 0.750000 Er\n0.829800 0.659601 0.750000 Er\n0.170200 0.829800 0.250000 Er\n0.659601 0.829800 0.250000 Er\n0.170200 0.340399 0.250000 Er\n0.666667 0.333333 0.250000 In\n0.333333 0.666667 0.750000 In\n",
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{
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{
"id": "mp-1183713",
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"structure_string": "Ce1 H3\n1.0\n-1.814847 1.814847 3.024474\n1.814847 -1.814847 3.024474\n1.814847 1.814847 -3.024474\nCe H\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 H\n0.250000 0.750000 0.500000 H\n0.500000 0.500000 0.000000 H\n",
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{
"id": "mp-636619",
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"structure_string": "Gd2 Mn1 Ga6\n1.0\n0.000000 4.368720 4.368720\n4.368720 0.000000 4.368720\n4.368720 4.368720 0.000000\nGd Mn Ga\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.750000 Gd\n0.500000 0.500000 0.500000 Mn\n0.778306 0.778306 0.221694 Ga\n0.778306 0.221694 0.778306 Ga\n0.778306 0.221694 0.221694 Ga\n0.221694 0.778306 0.221694 Ga\n0.221694 0.778306 0.778306 Ga\n0.221694 0.221694 0.778306 Ga\n",
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"formula_full": "Gd2 Mn1 Ga6",
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"formula_anonymous": "AB2C6",
"energy": -60.2426739,
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{
"id": "mp-1215661",
"created_at": "2022-09-04T14:47:36.712745Z",
"structure_string": "Yb1 Nb1 Pb2 O6\n1.0\n0.000000 4.231714 4.231714\n4.231714 0.000000 4.231714\n4.231714 4.231714 0.000000\nYb Nb Pb O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.750000 Pb\n0.763723 0.236277 0.236277 O\n0.236277 0.763723 0.763723 O\n0.236277 0.236277 0.763723 O\n0.763723 0.763723 0.236277 O\n0.236277 0.763723 0.236277 O\n0.763723 0.236277 0.763723 O\n",
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"chemical_system": "Nb-O-Pb-Yb",
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"formula_full": "Yb1 Nb1 Pb2 O6",
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{
"id": "mp-1516957",
"created_at": "2022-09-04T14:47:24.749695Z",
"structure_string": "Ba1 Eu1 In1 W1 O6\n1.0\n0.000000 -4.159579 -4.159579\n4.159579 0.000000 -4.159579\n4.159579 -4.159579 0.000000\nBa Eu In W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 W\n0.741208 0.258792 0.258792 O\n0.258792 0.741208 0.741208 O\n0.741208 0.258792 0.741208 O\n0.258792 0.741208 0.258792 O\n0.741208 0.741208 0.258792 O\n0.258792 0.258792 0.741208 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ba-Eu-In-O-W",
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"density_atomic": 0.0694739310729017,
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"volume_molar": 8.668202111207343,
"formula_full": "Ba1 Eu1 In1 W1 O6",
"formula_reduced": "BaEuInWO6",
"formula_anonymous": "ABCDE6",
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"spacegroup": 216
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{
"id": "mp-1220677",
"created_at": "2022-09-04T14:47:36.765292Z",
"structure_string": "Nb2 Ru1\n1.0\n0.000000 2.329654 6.622188\n1.643766 0.000000 6.622188\n1.643766 2.329654 0.000000\nNb Ru\n2 1\ndirect\n0.339595 0.339595 0.660405 Nb\n0.660405 0.660405 0.339595 Nb\n0.000000 0.000000 0.000000 Ru\n",
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"density": 9.392703835709007,
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"volume": 50.71809341022112,
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{
"id": "mp-1194432",
"created_at": "2022-09-04T14:47:24.732443Z",
"structure_string": "Sc12 Si12 Ir4\n1.0\n4.049714 0.000000 0.000000\n0.000000 10.197233 0.000000\n0.000000 0.000000 11.654646\nSc Si Ir\n12 12 4\ndirect\n0.250000 0.877096 0.019778 Sc\n0.250000 0.622904 0.519778 Sc\n0.750000 0.122904 0.980222 Sc\n0.750000 0.377096 0.480222 Sc\n0.250000 0.919855 0.602096 Sc\n0.250000 0.580145 0.102096 Sc\n0.750000 0.080145 0.397904 Sc\n0.750000 0.419855 0.897904 Sc\n0.250000 0.658759 0.799506 Sc\n0.250000 0.841241 0.299506 Sc\n0.750000 0.341241 0.200494 Sc\n0.750000 0.158759 0.700494 Sc\n0.250000 0.013809 0.821597 Si\n0.250000 0.486191 0.321597 Si\n0.750000 0.986191 0.178403 Si\n0.750000 0.513809 0.678403 Si\n0.250000 0.249222 0.842197 Si\n0.250000 0.250778 0.342197 Si\n0.750000 0.750778 0.157803 Si\n0.750000 0.749222 0.657803 Si\n0.250000 0.192670 0.545412 Si\n0.250000 0.307330 0.045412 Si\n0.750000 0.807330 0.454588 Si\n0.750000 0.692670 0.954588 Si\n0.250000 0.389405 0.676511 Ir\n0.250000 0.110595 0.176511 Ir\n0.750000 0.610595 0.323489 Ir\n0.750000 0.889405 0.823489 Ir\n",
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"volume": 481.28883050753063,
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"formula_full": "Sc12 Si12 Ir4",
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{
"id": "mp-22202",
"created_at": "2022-09-04T14:47:24.729342Z",
"structure_string": "Ba4 Tm8 Cu4 O20\n1.0\n5.648694 0.000000 0.000000\n0.000000 7.138879 0.000000\n0.000000 0.000000 12.129218\nBa Tm Cu O\n4 8 4 20\ndirect\n0.250000 0.569142 0.403876 Ba\n0.750000 0.430858 0.596124 Ba\n0.750000 0.069142 0.096124 Ba\n0.250000 0.930858 0.903876 Ba\n0.250000 0.102839 0.573897 Tm\n0.750000 0.897161 0.426103 Tm\n0.750000 0.602839 0.926103 Tm\n0.250000 0.397161 0.073897 Tm\n0.250000 0.386634 0.786950 Tm\n0.750000 0.613366 0.213050 Tm\n0.750000 0.886634 0.713050 Tm\n0.250000 0.113366 0.286950 Tm\n0.250000 0.781798 0.160768 Cu\n0.750000 0.218202 0.839232 Cu\n0.750000 0.281798 0.339232 Cu\n0.250000 0.718202 0.660768 Cu\n0.250000 0.413063 0.601083 O\n0.750000 0.586937 0.398917 O\n0.750000 0.913063 0.898917 O\n0.250000 0.086937 0.101084 O\n0.002139 0.857418 0.272250 O\n0.502139 0.142582 0.727750 O\n0.997861 0.357418 0.227750 O\n0.497861 0.642582 0.772250 O\n0.997861 0.142582 0.727750 O\n0.497861 0.857418 0.272250 O\n0.002139 0.642582 0.772250 O\n0.502139 0.357418 0.227750 O\n0.496561 0.659201 0.068206 O\n0.996561 0.340799 0.931794 O\n0.503439 0.159201 0.431794 O\n0.003439 0.840799 0.568206 O\n0.996561 0.159201 0.431794 O\n0.496561 0.840799 0.568206 O\n0.003439 0.659201 0.068206 O\n0.503439 0.340799 0.931794 O\n",
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"formula_full": "Ba4 Tm8 Cu4 O20",
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{
"id": "mp-1039529",
"created_at": "2022-09-04T14:47:37.227603Z",
"structure_string": "Ca2 Mg4\n1.0\n5.526401 -3.066208 0.000000\n5.526401 3.066208 0.000000\n3.825179 0.000000 5.030978\nCa Mg\n2 4\ndirect\n0.875528 0.875528 0.875528 Ca\n0.124472 0.124472 0.124472 Ca\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n",
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{
"id": "mp-752751",
"created_at": "2022-09-04T14:47:36.473557Z",
"structure_string": "Mn8 Fe4 O24\n1.0\n5.863726 0.000000 0.000000\n2.899361 5.149814 0.000000\n0.137198 0.127045 14.296570\nMn Fe O\n8 4 24\ndirect\n0.663217 0.668043 0.833135 Mn\n0.831916 0.834236 0.666600 Mn\n0.333044 0.833599 0.666405 Mn\n0.666956 0.166401 0.333595 Mn\n0.168084 0.165764 0.333400 Mn\n0.336783 0.331957 0.166865 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.167011 0.667061 0.333256 Fe\n0.832989 0.332939 0.666744 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.144153 0.710501 0.588593 O\n0.709645 0.139321 0.587271 O\n0.954669 0.529480 0.746700 O\n0.519451 0.957838 0.743653 O\n0.664097 0.672929 0.598726 O\n0.850043 0.859235 0.413010 O\n0.513984 0.527691 0.746152 O\n0.002142 0.993184 0.734590 O\n0.335903 0.327071 0.401274 O\n0.149957 0.140765 0.586990 O\n0.486016 0.472309 0.253848 O\n0.480549 0.042162 0.256347 O\n0.045331 0.470520 0.253300 O\n0.197748 0.620153 0.080627 O\n0.629373 0.193009 0.079440 O\n0.855847 0.289499 0.411407 O\n0.290355 0.860679 0.412729 O\n0.200098 0.174729 0.081837 O\n0.340833 0.333519 0.931058 O\n0.997858 0.006816 0.265410 O\n0.659167 0.666481 0.068942 O\n0.799902 0.825271 0.918163 O\n0.370627 0.806991 0.920560 O\n0.802252 0.379847 0.919373 O\n",
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"formula_full": "Mn8 Fe4 O24",
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{
"id": "mp-973067",
"created_at": "2022-09-04T14:47:36.609656Z",
"structure_string": "Sc1 Ga2 Ru1\n1.0\n0.000000 3.157043 3.157043\n3.157043 0.000000 3.157043\n3.157043 3.157043 0.000000\nSc Ga Ru\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Ga\n0.750000 0.750000 0.750000 Ga\n0.500000 0.500000 0.500000 Ru\n",
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"formation_energy": null,
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"energy_uncorrected": -23.76226034,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:20.339000Z",
"spacegroup": 225
}
]
}