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{
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{
"id": "mp-865486",
"created_at": "2022-09-04T14:43:52.740120Z",
"structure_string": "V1 Zn1 Ru2\n1.0\n0.000000 3.011403 3.011403\n3.011403 0.000000 3.011403\n3.011403 3.011403 0.000000\nV Zn Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
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"spacegroup": 44
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{
"id": "mp-1219764",
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"structure_string": "Pu1 Zr2\n1.0\n0.000000 0.000000 -2.949772\n-2.517217 -4.362561 0.000000\n-2.490306 4.347021 0.000000\nPu Zr\n1 2\ndirect\n0.500000 0.333187 0.666288 Pu\n0.000000 0.000529 0.001285 Zr\n0.500000 0.666185 0.332427 Zr\n",
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"formula_full": "Pu1 Zr2",
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"updated_at": "2021-11-28T01:34:55.026000Z",
"spacegroup": 187
},
{
"id": "mp-1183221",
"created_at": "2022-09-04T14:44:02.188212Z",
"structure_string": "B1 Ir1 O3\n1.0\n3.415662 0.000000 0.000000\n0.000000 3.415662 0.000000\n0.000000 0.000000 3.415662\nB Ir O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"density": 10.460284216710495,
"density_atomic": 0.1254715722191669,
"volume": 39.84966404394991,
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"formula_full": "B1 Ir1 O3",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:25.268000Z",
"spacegroup": 221
},
{
"id": "mp-1228980",
"created_at": "2022-09-04T14:42:40.935474Z",
"structure_string": "Al1 Cu1 Ge1 Se4\n1.0\n5.584860 0.000000 0.000000\n0.000000 5.584860 0.000000\n2.792430 2.792430 5.381950\nAl Cu Ge Se\n1 1 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Ge\n0.394362 0.893362 0.735782 Se\n0.869856 0.370856 0.735782 Se\n0.106638 0.130144 0.264218 Se\n0.629144 0.605638 0.264218 Se\n",
"nsites": 7,
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"density": 4.73835074893937,
"density_atomic": 0.041699783455470193,
"volume": 167.8665791508262,
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"formula_full": "Al1 Cu1 Ge1 Se4",
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"formula_anonymous": "ABCD4",
"energy": -31.65307486,
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"updated_at": "2021-11-28T01:35:49.224000Z",
"spacegroup": 82
},
{
"id": "mp-1025520",
"created_at": "2022-09-04T14:39:26.335366Z",
"structure_string": "Ba2 In4 Pd2\n1.0\n2.314179 -5.919763 0.000000\n2.314179 5.919763 0.000000\n0.000000 0.000000 8.162638\nBa In Pd\n2 4 2\ndirect\n0.551139 0.448861 0.250000 Ba\n0.448861 0.551139 0.750000 Ba\n0.834543 0.165457 0.056981 In\n0.165457 0.834543 0.943019 In\n0.165457 0.834543 0.556981 In\n0.834543 0.165457 0.443019 In\n0.276927 0.723073 0.250000 Pd\n0.723073 0.276927 0.750000 Pd\n",
"nsites": 8,
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"elements": [
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"density": 7.029589265838091,
"density_atomic": 0.03577076156810995,
"volume": 223.6463426915711,
"volume_molar": 16.835371951847982,
"formula_full": "Ba2 In4 Pd2",
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"energy": -29.76424433,
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"updated_at": "2021-11-28T01:34:28.428000Z",
"spacegroup": 63
},
{
"id": "mp-1218382",
"created_at": "2022-09-04T14:46:18.988587Z",
"structure_string": "Sr4 Bi2 O1\n1.0\n-2.523952 2.523952 8.878064\n2.523952 -2.523952 8.878064\n2.523952 2.523952 -8.878064\nSr Bi O\n4 2 1\ndirect\n0.834480 0.834480 0.000000 Sr\n0.170151 0.170151 0.000000 Sr\n0.998253 0.498253 0.500000 Sr\n0.498253 0.998253 0.500000 Sr\n0.637965 0.637965 0.000000 Bi\n0.360033 0.360033 0.000000 Bi\n0.990466 0.990466 0.000000 O\n",
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"density": 5.757958014440124,
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"volume": 226.2249210995984,
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"formula_full": "Sr4 Bi2 O1",
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"spacegroup": 107
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{
"id": "mp-1022592",
"created_at": "2022-09-04T14:42:28.192206Z",
"structure_string": "Mg12 Zn2 Bi2\n1.0\n5.338958 0.000000 0.000000\n0.000000 6.234583 0.000000\n0.000000 0.000000 11.020989\nMg Zn Bi\n12 2 2\ndirect\n0.000000 0.244177 0.080915 Mg\n0.000000 0.755823 0.080915 Mg\n0.000000 0.000000 0.331977 Mg\n0.500000 0.746063 0.412413 Mg\n0.500000 0.253937 0.412413 Mg\n0.500000 0.000000 0.167351 Mg\n0.000000 0.744177 0.580915 Mg\n0.000000 0.255823 0.580915 Mg\n0.000000 0.500000 0.831977 Mg\n0.500000 0.246063 0.912413 Mg\n0.500000 0.753937 0.912413 Mg\n0.500000 0.500000 0.667351 Mg\n0.000000 0.500000 0.349827 Zn\n0.000000 0.000000 0.849827 Zn\n0.500000 0.500000 0.164189 Bi\n0.500000 0.000000 0.664189 Bi\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Bi-Mg-Zn",
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"density_atomic": 0.04361496198931709,
"volume": 366.84658819418416,
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"formula_full": "Mg12 Zn2 Bi2",
"formula_reduced": "Mg6ZnBi",
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"energy": -29.76370421,
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{
"id": "mp-975652",
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"structure_string": "Pr2 Te4\n1.0\n4.524854 0.000000 0.000000\n0.000000 4.524854 0.000000\n0.000000 0.000000 9.246695\nPr Te\n2 4\ndirect\n0.500000 0.000000 0.272278 Pr\n0.000000 0.500000 0.727722 Pr\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.000000 0.630565 Te\n0.000000 0.500000 0.369435 Te\n",
"nsites": 6,
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"volume": 189.31964184837412,
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"formula_full": "Pr2 Te4",
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"energy": -31.44958973,
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{
"id": "mp-1025351",
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"structure_string": "Sr4 Bi2 O1\n1.0\n-2.532093 2.532093 8.862435\n2.532093 -2.532093 8.862435\n2.532093 2.532093 -8.862435\nSr Bi O\n4 2 1\ndirect\n0.167043 0.167043 0.000000 Sr\n0.832957 0.832957 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.361290 0.361290 0.000000 Bi\n0.638710 0.638710 0.000000 Bi\n0.000000 0.000000 0.000000 O\n",
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{
"id": "mp-1185004",
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"volume": 90.6790128593465,
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"formula_full": "La1 Pm1 Ir2",
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{
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"structure_string": "Ce1 As2 Pd2\n1.0\n-2.113337 2.113337 5.402133\n2.113337 -2.113337 5.402133\n2.113337 2.113337 -5.402133\nCe As Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.616944 0.616944 0.000000 As\n0.383056 0.383056 0.000000 As\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
"nsites": 5,
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"density": 8.65129056347135,
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"volume": 96.50788031331756,
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"formula_full": "Ce1 As2 Pd2",
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"updated_at": "2021-11-28T01:37:19.480000Z",
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]
}