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{
"id": "mp-1225708",
"created_at": "2022-09-04T14:43:48.913027Z",
"structure_string": "Er6 S4 O2 F6\n1.0\n9.480098 2.686554 0.000000\n-9.480098 2.686554 0.000000\n0.000000 0.081307 5.369115\nEr S O F\n6 4 2 6\ndirect\n0.747102 0.246030 0.746364 Er\n0.246030 0.747102 0.246364 Er\n0.115022 0.918802 0.767924 Er\n0.575414 0.388034 0.231893 Er\n0.918802 0.115022 0.267924 Er\n0.388034 0.575414 0.731893 Er\n0.940312 0.050345 0.758801 S\n0.449837 0.558660 0.241196 S\n0.050345 0.940312 0.258801 S\n0.558660 0.449837 0.741196 S\n0.383234 0.012683 0.946292 O\n0.012683 0.383234 0.446292 O\n0.496829 0.123426 0.442329 F\n0.123426 0.496829 0.942329 F\n0.621739 0.987964 0.056984 F\n0.506166 0.878401 0.558217 F\n0.987964 0.621739 0.556984 F\n0.878401 0.506166 0.058217 F\n",
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{
"id": "mp-1205543",
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"updated_at": "2021-11-28T01:35:11.035000Z",
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},
{
"id": "mp-1220118",
"created_at": "2022-09-04T14:41:24.257781Z",
"structure_string": "Nd1 Ti1 Fe11 H1\n1.0\n0.000014 0.000000 4.752481\n-4.279798 4.248095 2.376229\n-4.279812 -4.248095 -2.376253\nNd Ti Fe H\n1 1 11 1\ndirect\n0.006000 0.994000 0.006000 Nd\n0.631554 0.368446 0.631554 Ti\n0.731862 0.768138 0.231862 Fe\n0.271514 0.228486 0.771514 Fe\n0.498384 0.775693 0.772464 Fe\n0.498387 0.227536 0.224307 Fe\n0.500389 0.997470 0.499470 Fe\n0.001612 0.997470 0.499472 Fe\n0.500389 0.500528 0.002530 Fe\n0.001611 0.500530 0.002530 Fe\n0.357333 0.642667 0.357333 Fe\n0.000173 0.358444 0.358789 Fe\n0.000172 0.641211 0.641556 Fe\n0.500619 0.999381 0.000619 H\n",
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"volume": 172.8098873150001,
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{
"id": "mp-1183586",
"created_at": "2022-09-04T14:41:19.379839Z",
"structure_string": "Ca1 In1 Pd2\n1.0\n0.000000 3.401416 3.401416\n3.401416 0.000000 3.401416\n3.401416 3.401416 0.000000\nCa In Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
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{
"id": "mp-1187987",
"created_at": "2022-09-04T14:40:59.991534Z",
"structure_string": "Yb6 Tm2\n1.0\n3.745614 -6.487594 0.000000\n3.745614 6.487594 0.000000\n0.000000 0.000000 6.060171\nYb Tm\n6 2\ndirect\n0.170784 0.341568 0.250000 Yb\n0.658432 0.829216 0.250000 Yb\n0.170784 0.829216 0.250000 Yb\n0.829216 0.658432 0.750000 Yb\n0.341568 0.170784 0.750000 Yb\n0.829216 0.170784 0.750000 Yb\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n",
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"elements": [
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"density": 7.758543367803331,
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"volume": 294.5245883099541,
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"formula_full": "Yb6 Tm2",
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"energy": -17.10637912,
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"updated_at": "2021-11-28T01:35:11.389000Z",
"spacegroup": 194
},
{
"id": "mp-1973",
"created_at": "2022-09-04T14:48:00.803439Z",
"structure_string": "Nb1 Ga3\n1.0\n-1.914927 1.914927 4.407694\n1.914927 -1.914927 4.407694\n1.914927 1.914927 -4.407694\nNb Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n",
"nsites": 4,
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"density": 7.758692769918738,
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"formula_full": "Nb1 Ga3",
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"energy": -20.41945498,
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{
"id": "mp-542939",
"created_at": "2022-09-04T14:40:34.782651Z",
"structure_string": "Ba6 Zn2 Ir4 O18\n1.0\n2.929901 -5.074738 0.000000\n2.929901 5.074738 0.000000\n0.000000 0.000000 14.478138\nBa Zn Ir O\n6 2 4 18\ndirect\n0.333333 0.666667 0.912786 Ba\n0.666667 0.333333 0.087214 Ba\n0.000000 0.000000 0.250000 Ba\n0.333333 0.666667 0.587214 Ba\n0.666667 0.333333 0.412786 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.343411 Ir\n0.666667 0.333333 0.656589 Ir\n0.333333 0.666667 0.156589 Ir\n0.666667 0.333333 0.843411 Ir\n0.514955 0.485045 0.750000 O\n0.657768 0.828884 0.082855 O\n0.171116 0.342232 0.082855 O\n0.485045 0.970089 0.250000 O\n0.657768 0.828884 0.417145 O\n0.828884 0.657768 0.582855 O\n0.342232 0.171116 0.917145 O\n0.514955 0.029911 0.750000 O\n0.171116 0.828884 0.417145 O\n0.828884 0.171116 0.582855 O\n0.828884 0.171116 0.917145 O\n0.171116 0.342232 0.417145 O\n0.342232 0.171116 0.582855 O\n0.970089 0.485045 0.750000 O\n0.828884 0.657768 0.917145 O\n0.171116 0.828884 0.082855 O\n0.029911 0.514955 0.250000 O\n0.485045 0.514955 0.250000 O\n",
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"volume": 430.5358088702644,
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"formula_full": "Ba6 Zn2 Ir4 O18",
"formula_reduced": "Ba3ZnIr2O9",
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"energy": -201.84208238,
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"spacegroup": 194
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{
"id": "mp-11418",
"created_at": "2022-09-04T14:47:07.882288Z",
"structure_string": "Tb1 Ga3\n1.0\n4.286838 0.000000 0.000000\n0.000000 4.286838 0.000000\n0.000000 0.000000 4.286838\nTb Ga\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n",
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{
"id": "mp-1225437",
"created_at": "2022-09-04T14:47:12.332247Z",
"structure_string": "Dy2 Cr1 Ge4\n1.0\n0.000000 0.000000 4.296247\n4.322594 0.000000 0.000000\n2.161297 7.693165 0.000000\nDy Cr Ge\n2 1 4\ndirect\n0.250000 0.598998 0.802003 Dy\n0.750000 0.396507 0.206985 Dy\n0.250000 0.793847 0.412306 Cr\n0.250000 0.948182 0.103636 Ge\n0.750000 0.061372 0.877256 Ge\n0.250000 0.240787 0.518426 Ge\n0.750000 0.746807 0.506387 Ge\n",
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{
"id": "mp-7834",
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"structure_string": "Ta1 Se2\n1.0\n6.989928 -1.739684 0.000000\n6.989928 1.739684 0.000000\n6.556947 0.000000 2.981951\nTa Se\n1 2\ndirect\n0.999753 0.999753 0.999753 Ta\n0.747630 0.747630 0.747630 Se\n0.585617 0.585617 0.585617 Se\n",
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},
{
"id": "mp-1219051",
"created_at": "2022-09-04T14:40:56.646525Z",
"structure_string": "Sm1 Ti1 V1 Fe10\n1.0\n0.000000 0.000000 4.701774\n-4.271426 4.303133 2.350887\n-4.271426 -4.303133 -2.350887\nSm Ti V Fe\n1 1 1 10\ndirect\n0.000527 0.999473 0.000527 Sm\n0.641350 0.358650 0.641350 Ti\n0.350564 0.649436 0.350564 V\n0.730719 0.769281 0.230719 Fe\n0.273668 0.226332 0.773668 Fe\n0.499500 0.773541 0.772541 Fe\n0.499500 0.227459 0.226459 Fe\n0.499884 0.997989 0.498753 Fe\n0.000879 0.997989 0.498753 Fe\n0.499884 0.501247 0.002011 Fe\n0.000879 0.501247 0.002011 Fe\n0.001322 0.357660 0.360305 Fe\n0.001322 0.639695 0.642340 Fe\n",
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"formula_full": "Sm1 Ti1 V1 Fe10",
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{
"id": "mp-1196232",
"created_at": "2022-09-04T14:39:09.590397Z",
"structure_string": "Nd12 Fe26 Pb2\n1.0\n8.088274 0.000000 0.000000\n0.000000 8.088274 0.000000\n-4.044137 -4.044137 11.768034\nNd Fe Pb\n12 26 2\ndirect\n0.604150 0.604150 0.208299 Nd\n0.104150 0.104150 0.208299 Nd\n0.395850 0.395850 0.791701 Nd\n0.895850 0.895850 0.791701 Nd\n0.978351 0.478351 0.631299 Nd\n0.652948 0.152948 0.631299 Nd\n0.152948 0.978351 0.631299 Nd\n0.478351 0.652948 0.631299 Nd\n0.021649 0.521649 0.368701 Nd\n0.347052 0.847052 0.368701 Nd\n0.847052 0.021649 0.368701 Nd\n0.521649 0.347052 0.368701 Nd\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.710256 0.566504 0.000000 Fe\n0.289744 0.433496 0.000000 Fe\n0.789744 0.066504 0.000000 Fe\n0.210256 0.933496 0.000000 Fe\n0.566504 0.289744 0.000000 Fe\n0.433496 0.710256 0.000000 Fe\n0.066504 0.210256 0.000000 Fe\n0.933496 0.789744 0.000000 Fe\n0.120213 0.620213 0.882958 Fe\n0.762746 0.262746 0.882958 Fe\n0.262746 0.120213 0.882958 Fe\n0.620213 0.762746 0.882958 Fe\n0.879787 0.379787 0.117042 Fe\n0.237254 0.737254 0.117042 Fe\n0.737254 0.879787 0.117042 Fe\n0.379787 0.237254 0.117042 Fe\n0.292947 0.792947 0.813062 Fe\n0.520115 0.020115 0.813062 Fe\n0.020115 0.292947 0.813062 Fe\n0.792947 0.520115 0.813062 Fe\n0.707053 0.207053 0.186938 Fe\n0.479885 0.979885 0.186938 Fe\n0.979885 0.707053 0.186938 Fe\n0.207053 0.479885 0.186938 Fe\n0.250000 0.250000 0.500000 Pb\n0.750000 0.750000 0.500000 Pb\n",
"nsites": 40,
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"volume": 769.8668589735206,
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"formula_full": "Nd12 Fe26 Pb2",
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"energy": -287.51941649,
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"updated_at": "2021-11-28T01:34:39.833000Z",
"spacegroup": 140
}
]
}