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{
"id": "mp-753658",
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"structure_string": "Al1 Cr1 O4\n1.0\n3.120745 -3.195749 0.000000\n3.120745 3.195749 0.000000\n0.000000 0.000000 2.903429\nAl Cr O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Cr\n0.302456 0.697544 0.000000 O\n0.802632 0.802632 0.500000 O\n0.697544 0.302456 0.000000 O\n0.197368 0.197368 0.500000 O\n",
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{
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{
"id": "mp-1221987",
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"structure_string": "Mn2 Cr1 Se3\n1.0\n-1.902706 2.707648 5.646722\n1.902706 -2.707648 5.646722\n1.902706 2.707648 -5.646722\nMn Cr Se\n2 1 3\ndirect\n0.666813 0.666813 0.000000 Mn\n0.333187 0.333187 0.000000 Mn\n0.000000 0.000000 0.000000 Cr\n0.837576 0.337576 0.500000 Se\n0.500000 0.000000 0.500000 Se\n0.162424 0.662424 0.500000 Se\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Cr-Mn-Se",
"density": 5.690257085198115,
"density_atomic": 0.051562143103704314,
"volume": 116.36444179468074,
"volume_molar": 11.679384132439909,
"formula_full": "Mn2 Cr1 Se3",
"formula_reduced": "Mn2CrSe3",
"formula_anonymous": "AB2C3",
"energy": -41.87194051,
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"updated_at": "2021-11-28T01:35:59.334000Z",
"spacegroup": 71
},
{
"id": "mp-1039084",
"created_at": "2022-09-04T14:42:48.711738Z",
"structure_string": "Ce5 Mg1\n1.0\n2.893035 -5.010884 0.000000\n2.893035 5.010884 0.000000\n0.000000 0.000000 5.498171\nCe Mg\n5 1\ndirect\n0.000000 0.345542 0.000000 Ce\n0.654458 0.654458 0.000000 Ce\n0.345542 0.000000 0.000000 Ce\n0.666667 0.333333 0.500000 Ce\n0.333333 0.666667 0.500000 Ce\n0.000000 0.000000 0.500000 Mg\n",
"nsites": 6,
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"density": 7.5509559216588595,
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"volume": 159.41026192984341,
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"formula_full": "Ce5 Mg1",
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"updated_at": "2021-11-28T01:35:47.974000Z",
"spacegroup": 189
},
{
"id": "mp-1095005",
"created_at": "2022-09-04T14:42:44.825973Z",
"structure_string": "Ca4 Mg2\n1.0\n1.888792 6.360567 0.000000\n-1.888792 6.360567 0.000000\n0.000000 3.539892 8.758178\nCa Mg\n4 2\ndirect\n0.164716 0.164716 0.891045 Ca\n0.480684 0.480684 0.710679 Ca\n0.519316 0.519316 0.289321 Ca\n0.835284 0.835284 0.108955 Ca\n0.814656 0.814656 0.566997 Mg\n0.185344 0.185344 0.433003 Mg\n",
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"elements": [
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"Mg"
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"density": 1.6485781621615796,
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"volume": 210.43778865621218,
"volume_molar": 21.121433075180683,
"formula_full": "Ca4 Mg2",
"formula_reduced": "Ca2Mg",
"formula_anonymous": "AB2",
"energy": -11.39334502,
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"updated_at": "2021-11-28T01:35:57.763000Z",
"spacegroup": 12
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{
"id": "mp-929",
"created_at": "2022-09-04T14:42:48.563021Z",
"structure_string": "Zr2 Co4\n1.0\n0.000000 3.454472 3.454472\n3.454472 0.000000 3.454472\n3.454472 3.454472 0.000000\nZr Co\n2 4\ndirect\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Zr\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n",
"nsites": 6,
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"density": 8.422444143379728,
"density_atomic": 0.07277399624946677,
"volume": 82.44703203369792,
"volume_molar": 8.2751272025193,
"formula_full": "Zr2 Co4",
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"formula_anonymous": "AB2",
"energy": -47.39702675,
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"updated_at": "2021-11-28T01:35:54.413000Z",
"spacegroup": 227
},
{
"id": "mp-1412685",
"created_at": "2022-09-04T14:42:47.944852Z",
"structure_string": "Fe2 O4\n1.0\n1.444999 -2.502812 0.000000\n1.444999 2.502812 0.000000\n0.000000 0.000000 11.388722\nFe O\n2 4\ndirect\n0.666667 0.333333 0.750000 Fe\n0.333333 0.666667 0.250000 Fe\n0.333333 0.666667 0.389558 O\n0.666667 0.333333 0.889558 O\n0.333333 0.666667 0.110442 O\n0.666667 0.333333 0.610442 O\n",
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"density": 3.541517930291008,
"density_atomic": 0.07283673800876096,
"volume": 82.37601194164279,
"volume_molar": 8.26799898600023,
"formula_full": "Fe2 O4",
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"spacegroup": 194
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{
"id": "mp-1206174",
"created_at": "2022-09-04T14:42:50.457958Z",
"structure_string": "Er2 Se2 Br2\n1.0\n10.627907 0.000000 0.000000\n0.000000 14.667077 0.000000\n0.000000 0.000000 37.324549\nEr Se Br\n2 2 2\ndirect\n0.500000 0.500000 0.113880 Er\n0.500000 0.500000 0.886120 Er\n0.500000 0.500000 0.049739 Se\n0.500000 0.500000 0.950261 Se\n0.500000 0.500000 0.670544 Br\n0.500000 0.500000 0.329456 Br\n",
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"Se",
"Br"
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"density": 0.1861549700466786,
"density_atomic": 0.0010312533306593775,
"volume": 5818.163027084368,
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"formula_full": "Er2 Se2 Br2",
"formula_reduced": "ErSeBr",
"formula_anonymous": "ABC",
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"spacegroup": 47
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{
"id": "mp-1725",
"created_at": "2022-09-04T14:42:48.275123Z",
"structure_string": "Ca2 Zn4\n1.0\n-2.295108 3.692442 3.791565\n2.295108 -3.692442 3.791565\n2.295108 3.692442 -3.791565\nCa Zn\n2 4\ndirect\n0.699654 0.449654 0.250000 Ca\n0.300346 0.550346 0.750000 Ca\n0.274444 0.835955 0.438488 Zn\n0.725556 0.164045 0.561512 Zn\n0.897467 0.835955 0.061512 Zn\n0.102533 0.164045 0.938488 Zn\n",
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"elements": [
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"density": 4.415863952838209,
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"volume": 128.52727681670535,
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"formula_full": "Ca2 Zn4",
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"energy": -10.8436728,
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"updated_at": "2021-11-28T01:35:48.865000Z",
"spacegroup": 74
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{
"id": "mp-11383",
"created_at": "2022-09-04T14:42:44.102894Z",
"structure_string": "Np2 Fe4\n1.0\n0.000000 3.421353 3.421353\n3.421353 0.000000 3.421353\n3.421353 3.421353 0.000000\nNp Fe\n2 4\ndirect\n0.750000 0.750000 0.750000 Np\n0.500000 0.500000 0.500000 Np\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n",
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"volume": 80.09836494425029,
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"formula_full": "Np2 Fe4",
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{
"id": "mp-1025047",
"created_at": "2022-09-04T14:42:48.198089Z",
"structure_string": "Fe2 Co2 Ge2\n1.0\n2.035216 -3.525098 0.000000\n2.035216 3.525098 0.000000\n0.000000 0.000000 5.039481\nFe Co Ge\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.750000 Co\n0.666667 0.333333 0.250000 Co\n0.333333 0.666667 0.250000 Ge\n0.666667 0.333333 0.750000 Ge\n",
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"updated_at": "2021-11-28T01:35:55.832000Z",
"spacegroup": 194
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{
"id": "mp-754969",
"created_at": "2022-09-04T14:42:51.450179Z",
"structure_string": "Tm2 Br2 O2\n1.0\n3.800948 0.000000 0.000000\n0.000000 3.800948 0.000000\n0.000000 0.000000 8.608919\nTm Br O\n2 2 2\ndirect\n0.000000 0.500000 0.129244 Tm\n0.500000 0.000000 0.870756 Tm\n0.000000 0.500000 0.675645 Br\n0.500000 0.000000 0.324355 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
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"volume": 124.37482363648114,
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"formula_full": "Tm2 Br2 O2",
"formula_reduced": "TmBrO",
"formula_anonymous": "ABC",
"energy": -42.30118772,
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"updated_at": "2021-11-28T01:35:51.918000Z",
"spacegroup": 129
}
]
}