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{
"id": "mp-1018735",
"created_at": "2022-09-04T14:39:23.769107Z",
"structure_string": "Ba1 Ti2 As2 O1\n1.0\n4.064971 0.000000 0.000000\n0.000000 4.064971 0.000000\n0.000000 0.000000 7.367393\nBa Ti As O\n1 2 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.243005 As\n0.000000 0.000000 0.756995 As\n0.500000 0.500000 0.000000 O\n",
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{
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{
"id": "mp-18805",
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"structure_string": "Sr2 Co1 Mo1 O6\n1.0\n-2.780232 2.780232 3.937287\n2.780232 -2.780232 3.937287\n2.780232 2.780232 -3.937287\nSr Co Mo O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Sr\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Mo\n0.252250 0.252250 0.000000 O\n0.286946 0.215931 0.502877 O\n0.215931 0.713054 0.928985 O\n0.784069 0.286946 0.071015 O\n0.747750 0.747750 0.000000 O\n0.713054 0.784069 0.497123 O\n",
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"volume": 121.7360313918703,
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"formula_full": "Sr2 Co1 Mo1 O6",
"formula_reduced": "Sr2CoMoO6",
"formula_anonymous": "ABC2D6",
"energy": -75.47342618,
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"updated_at": "2021-11-28T01:34:57.737000Z",
"spacegroup": 87
},
{
"id": "mp-1095382",
"created_at": "2022-09-04T14:42:27.120312Z",
"structure_string": "Fe5 O7\n1.0\n1.457120 4.873921 0.000000\n-1.457120 4.873921 0.000000\n0.000000 2.337725 8.569976\nFe O\n5 7\ndirect\n0.000000 0.000000 0.000000 Fe\n0.305416 0.305416 0.815899 Fe\n0.694584 0.694584 0.184101 Fe\n0.110638 0.110638 0.584693 Fe\n0.889362 0.889362 0.415307 Fe\n0.039380 0.039380 0.213699 O\n0.960620 0.960620 0.786301 O\n0.262719 0.262719 0.364451 O\n0.737281 0.737281 0.635549 O\n0.347008 0.347008 0.051703 O\n0.652992 0.652992 0.948297 O\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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"density": 5.336882339352854,
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"volume": 121.72601544467997,
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"formula_full": "Fe5 O7",
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{
"id": "mp-1094362",
"created_at": "2022-09-04T14:47:46.942511Z",
"structure_string": "Mg4 Ti2\n1.0\n1.512031 -2.618915 0.000000\n1.512031 2.618915 0.000000\n0.000000 0.000000 15.369564\nMg Ti\n4 2\ndirect\n0.333333 0.666667 0.913599 Mg\n0.333333 0.666667 0.586401 Mg\n0.666667 0.333333 0.413599 Mg\n0.666667 0.333333 0.086401 Mg\n0.666667 0.333333 0.750000 Ti\n0.333333 0.666667 0.250000 Ti\n",
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"elements": [
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"volume": 121.72327866811902,
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"formula_full": "Mg4 Ti2",
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"updated_at": "2021-11-28T01:38:20.768000Z",
"spacegroup": 194
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{
"id": "mp-863745",
"created_at": "2022-09-04T14:40:16.726315Z",
"structure_string": "Rb1 Sr1 C1 O3 F1\n1.0\n2.687422 -4.654752 0.000000\n2.687422 4.654752 0.000000\n0.000000 0.000000 4.865272\nRb Sr C O F\n1 1 1 3 1\ndirect\n0.666667 0.333333 0.000000 Rb\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.500000 C\n0.473352 0.946703 0.500000 O\n0.473352 0.526648 0.500000 O\n0.053297 0.526648 0.500000 O\n0.000000 0.000000 0.000000 F\n",
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"density_atomic": 0.05750803175849519,
"volume": 121.7221279524307,
"volume_molar": 10.471825544803835,
"formula_full": "Rb1 Sr1 C1 O3 F1",
"formula_reduced": "RbSrCO3F",
"formula_anonymous": "ABCDE3",
"energy": -48.142706020000006,
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{
"id": "mp-997036",
"created_at": "2022-09-04T14:43:41.381241Z",
"structure_string": "Cd2 Au2 O4\n1.0\n-4.136860 0.000000 0.000000\n-0.304257 -5.591769 0.000000\n1.726653 2.581817 5.261839\nCd Au O\n2 2 4\ndirect\n0.274540 0.270360 0.529290 Cd\n0.725460 0.729640 0.470710 Cd\n0.500000 0.000000 0.000000 Au\n0.000000 0.500000 0.000000 Au\n0.677750 0.161990 0.808550 O\n0.322250 0.838010 0.191450 O\n0.719000 0.281540 0.360090 O\n0.281000 0.718460 0.639910 O\n",
"nsites": 8,
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],
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"volume": 121.71878297825275,
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"formula_full": "Cd2 Au2 O4",
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"spacegroup": 2
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{
"id": "mp-1228977",
"created_at": "2022-09-04T14:40:10.525408Z",
"structure_string": "Al3 W3 C4\n1.0\n2.835136 0.000000 0.000000\n0.000000 2.946347 0.000000\n0.000000 0.000000 14.571282\nAl W C\n3 3 4\ndirect\n0.000000 0.000000 0.497582 Al\n0.000000 0.500000 0.662219 Al\n0.000000 0.000000 0.833031 Al\n0.000000 0.500000 0.990933 W\n0.000000 0.000000 0.165042 W\n0.000000 0.500000 0.337310 W\n0.500000 0.500000 0.103007 C\n0.500000 0.000000 0.279713 C\n0.500000 0.500000 0.448168 C\n0.500000 0.000000 0.627462 C\n",
"nsites": 10,
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],
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"density": 9.283813473911716,
"density_atomic": 0.0821569761779541,
"volume": 121.71820903364001,
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"formula_full": "Al3 W3 C4",
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"energy": -83.08353796999998,
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{
"id": "mp-1018098",
"created_at": "2022-09-04T14:42:13.071762Z",
"structure_string": "Ba2 Br1 N1\n1.0\n8.074162 -2.097923 0.000000\n8.074162 2.097923 0.000000\n7.529055 0.000000 3.592590\nBa Br N\n2 1 1\ndirect\n0.228458 0.228458 0.228458 Ba\n0.771542 0.771542 0.771542 Ba\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 N\n",
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{
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"structure_string": "Sr1 La1 Fe2 O6\n1.0\n2.793637 1.612025 4.504126\n-2.792566 1.612181 4.503405\n0.000671 -3.225351 4.504176\nSr La Fe O\n1 1 2 6\ndirect\n0.249996 0.250000 0.250003 Sr\n0.750010 0.749997 0.749992 La\n0.500168 0.500160 0.500171 Fe\n0.999829 0.999841 0.999831 Fe\n0.706548 0.793450 0.249999 O\n0.793463 0.249999 0.706540 O\n0.250002 0.706546 0.793454 O\n0.189517 0.750001 0.310481 O\n0.750001 0.310466 0.189531 O\n0.310465 0.189540 0.749999 O\n",
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{
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"structure_string": "K1 Sr1 Sb1\n1.0\n4.817306 0.000000 2.781274\n1.605769 4.541801 2.781274\n0.000000 0.000000 5.562547\nK Sr Sb\n1 1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Sb\n",
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"volume": 121.70432979461442,
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"formula_full": "K1 Sr1 Sb1",
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{
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"structure_string": "Na3 Cd1\n1.0\n-2.423068 2.423068 5.182185\n2.423068 -2.423068 5.182185\n2.423068 2.423068 -5.182185\nNa Cd\n3 1\ndirect\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Cd\n",
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"volume": 121.70379159554443,
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}
]
}