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{
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{
"id": "mp-1073456",
"created_at": "2022-09-04T14:42:00.221188Z",
"structure_string": "Mg2 Si4\n1.0\n9.560144 -1.874535 0.000000\n9.560144 1.874535 0.000000\n9.192589 0.000000 3.225918\nMg Si\n2 4\ndirect\n0.917733 0.917733 0.917733 Mg\n0.082267 0.082267 0.082267 Mg\n0.351290 0.351290 0.351290 Si\n0.185232 0.185232 0.185232 Si\n0.648710 0.648710 0.648710 Si\n0.814768 0.814768 0.814768 Si\n",
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{
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"structure_string": "Er2 Ni4\n1.0\n0.000000 3.556921 3.556921\n3.556921 0.000000 3.556921\n3.556921 3.556921 0.000000\nEr Ni\n2 4\ndirect\n0.250000 0.250000 0.250000 Er\n0.000000 0.000000 0.000000 Er\n0.625000 0.625000 0.125000 Ni\n0.625000 0.125000 0.625000 Ni\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.625000 Ni\n",
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"spacegroup": 227
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{
"id": "mp-1094607",
"created_at": "2022-09-04T14:41:51.071331Z",
"structure_string": "Li4 Mg2\n1.0\n2.699111 4.553562 0.000000\n-2.699111 4.553562 0.000000\n0.000000 3.477162 4.961516\nLi Mg\n4 2\ndirect\n0.249620 0.419801 0.247514 Li\n0.580199 0.750380 0.252486 Li\n0.419801 0.249620 0.747514 Li\n0.750380 0.580199 0.752486 Li\n0.086932 0.913068 0.750000 Mg\n0.913068 0.086932 0.250000 Mg\n",
"nsites": 6,
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"density": 1.0398680702316045,
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"volume": 121.95971229721664,
"volume_molar": 12.240975908382358,
"formula_full": "Li4 Mg2",
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"formula_anonymous": "AB2",
"energy": -11.01796263,
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"updated_at": "2021-11-28T01:35:28.297000Z",
"spacegroup": 15
},
{
"id": "mp-1210316",
"created_at": "2022-09-04T14:42:03.779826Z",
"structure_string": "Nd2 Mn1 Si2 H1\n1.0\n3.023380 0.000000 0.000000\n0.000000 3.023380 0.000000\n0.000000 0.000000 15.091429\nNd Mn Si H\n2 1 2 1\ndirect\n0.500000 0.500000 0.640859 Nd\n0.500000 0.500000 0.359141 Nd\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.160750 Si\n0.500000 0.500000 0.839250 Si\n0.500000 0.500000 0.500000 H\n",
"nsites": 6,
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"Mn",
"Si",
"H"
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"chemical_system": "H-Mn-Nd-Si",
"density": 4.822200610919029,
"density_atomic": 0.04349460727653675,
"volume": 137.94813600344224,
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"formula_full": "Nd2 Mn1 Si2 H1",
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"formula_anonymous": "ABC2D2",
"energy": -28.23693958,
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"updated_at": "2021-11-28T01:35:36.321000Z",
"spacegroup": 123
},
{
"id": "mp-1226750",
"created_at": "2022-09-04T14:42:03.871956Z",
"structure_string": "Ce1 Ga2 Ni3\n1.0\n2.585144 -4.266621 0.000000\n2.585144 4.266621 0.000000\n0.000000 0.000000 4.133986\nCe Ga Ni\n1 2 3\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.167032 0.832968 0.000000 Ni\n0.832968 0.167032 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n",
"nsites": 6,
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"Ga",
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"density": 8.296697086503613,
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"volume": 91.19432294597863,
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"formula_full": "Ce1 Ga2 Ni3",
"formula_reduced": "CeGa2Ni3",
"formula_anonymous": "AB2C3",
"energy": -32.36342416,
"energy_per_atom": -5.393904026666667,
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"updated_at": "2021-11-28T01:35:32.136000Z",
"spacegroup": 65
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{
"id": "mp-989191",
"created_at": "2022-09-04T14:41:59.231894Z",
"structure_string": "Sb2 O2 F2\n1.0\n3.912252 0.000000 0.000000\n0.000000 3.912252 0.000000\n0.000000 0.000000 5.693631\nSb O F\n2 2 2\ndirect\n0.000000 0.500000 0.713381 Sb\n0.500000 0.000000 0.286619 Sb\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 6,
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"O",
"F"
],
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"density": 5.97400115022545,
"density_atomic": 0.06885068897066338,
"volume": 87.14509745220623,
"volume_molar": 8.746667390018388,
"formula_full": "Sb2 O2 F2",
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"formula_anonymous": "ABC",
"energy": -34.03442369,
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"total_magnetization": 2.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.403000Z",
"spacegroup": 129
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{
"id": "mp-567345",
"created_at": "2022-09-04T14:41:57.885159Z",
"structure_string": "Nb3 Rh3\n1.0\n2.866996 0.000000 0.000000\n0.000000 4.901976 0.000000\n0.000000 1.677828 6.887330\nNb Rh\n3 3\ndirect\n0.000000 0.253993 0.332980 Nb\n0.000000 0.000000 0.000000 Nb\n0.000000 0.746007 0.667020 Nb\n0.500000 0.500000 0.000000 Rh\n0.500000 0.744122 0.334711 Rh\n0.500000 0.255878 0.665289 Rh\n",
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"Rh"
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"density": 10.077672236168976,
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"volume": 96.79416103971191,
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"formula_full": "Nb3 Rh3",
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"formula_anonymous": "AB",
"energy": -54.71107043000001,
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"updated_at": "2021-11-28T01:35:35.654000Z",
"spacegroup": 10
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{
"id": "mp-1215436",
"created_at": "2022-09-04T14:42:06.782057Z",
"structure_string": "Zn2 Fe1 S3\n1.0\n1.914673 -3.316311 0.000000\n1.914673 3.316311 0.000000\n0.000000 0.000000 9.453132\nZn Fe S\n2 1 3\ndirect\n0.666667 0.333333 0.333841 Zn\n0.333333 0.666667 0.667332 Zn\n0.000000 0.000000 0.000869 Fe\n0.000000 0.000000 0.247196 S\n0.666667 0.333333 0.583087 S\n0.333333 0.666667 0.917676 S\n",
"nsites": 6,
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"Fe",
"S"
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"density": 3.912568745042419,
"density_atomic": 0.04997993280861323,
"volume": 120.04818059631319,
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"formula_full": "Zn2 Fe1 S3",
"formula_reduced": "Zn2FeS3",
"formula_anonymous": "AB2C3",
"energy": -28.328367629999995,
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"updated_at": "2021-11-28T01:35:42.052000Z",
"spacegroup": 156
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{
"id": "mp-1071627",
"created_at": "2022-09-04T14:41:57.795660Z",
"structure_string": "La1 Si1 Ni4\n1.0\n2.617829 -4.165704 0.000000\n2.617830 4.165704 0.000000\n0.000000 0.000000 3.969350\nLa Si Ni\n1 1 4\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Si\n0.343492 0.656508 0.000000 Ni\n0.656508 0.343492 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n",
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"density_atomic": 0.06930620123153455,
"volume": 86.5723397529106,
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"formula_full": "La1 Si1 Ni4",
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"energy": -36.73226701,
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"updated_at": "2021-11-28T01:35:32.108000Z",
"spacegroup": 65
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{
"id": "mp-21899",
"created_at": "2022-09-04T14:41:57.618032Z",
"structure_string": "U1 Zn1 Ni4\n1.0\n0.000000 3.422642 3.422642\n3.422642 0.000000 3.422642\n3.422642 3.422642 0.000000\nU Zn Ni\n1 1 4\ndirect\n0.000000 0.000000 0.000000 U\n0.750000 0.750000 0.750000 Zn\n0.376200 0.871400 0.376200 Ni\n0.376200 0.376200 0.871400 Ni\n0.871400 0.376200 0.376200 Ni\n0.376200 0.376200 0.376200 Ni\n",
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{
"id": "mp-1226628",
"created_at": "2022-09-04T14:42:47.326508Z",
"structure_string": "Ce2 Mn2 Al2\n1.0\n-3.885255 0.012167 -3.773787\n3.897422 -3.897422 0.000000\n-3.873088 -3.873088 0.000000\nCe Mn Al\n2 2 2\ndirect\n0.221798 0.110899 0.139101 Ce\n0.778202 0.889101 0.860899 Ce\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n",
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{
"id": "mp-27726",
"created_at": "2022-09-04T14:41:59.119833Z",
"structure_string": "S2 O4\n1.0\n3.249491 -3.493716 0.000000\n3.249491 3.493716 0.000000\n0.000000 0.000000 6.691266\nS O\n2 4\ndirect\n0.359902 0.640098 0.500000 S\n0.859902 0.140098 0.000000 S\n0.606453 0.671545 0.373521 O\n0.328455 0.393547 0.626479 O\n0.106453 0.171545 0.126479 O\n0.828455 0.893547 0.873521 O\n",
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"elements": [
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"volume": 151.92919187298403,
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"formula_full": "S2 O4",
"formula_reduced": "SO2",
"formula_anonymous": "AB2",
"energy": -37.19792191,
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"updated_at": "2021-11-28T01:35:31.517000Z",
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}
]
}