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{
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{
"id": "mp-1218201",
"created_at": "2022-09-04T14:39:46.451139Z",
"structure_string": "Sr1 Mg2 Ga2 N4\n1.0\n0.000000 0.000000 3.367221\n-4.187842 4.184980 1.683610\n-4.217611 -4.214847 -1.683610\nSr Mg Ga N\n1 2 2 4\ndirect\n0.995055 0.009854 0.999964 Sr\n0.823206 0.541860 0.188273 Mg\n0.629922 0.193299 0.453143 Mg\n0.191503 0.443536 0.826543 Ga\n0.360024 0.828153 0.548200 Ga\n0.589391 0.636864 0.815645 N\n0.399914 0.345291 0.145119 N\n0.765885 0.836409 0.368178 N\n0.245100 0.164734 0.654935 N\n",
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{
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"structure_string": "Cu4 Se3\n1.0\n-1.887894 -3.269929 0.000000\n1.887894 -3.269929 0.000000\n0.000000 2.179952 9.627882\nCu Se\n4 3\ndirect\n0.368770 0.368770 0.106309 Cu\n0.893652 0.893652 0.680955 Cu\n0.131230 0.131230 0.393691 Cu\n0.606348 0.606348 0.819045 Cu\n0.981671 0.981671 0.945014 Se\n0.518329 0.518329 0.554986 Se\n0.750000 0.750000 0.250000 Se\n",
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{
"id": "mp-9564",
"created_at": "2022-09-04T14:47:23.096712Z",
"structure_string": "Ca1 Mg2 As2\n1.0\n2.190668 -3.794348 0.000000\n2.190668 3.794348 0.000000\n0.000000 0.000000 7.150607\nCa Mg As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.366233 Mg\n0.333333 0.666667 0.633767 Mg\n0.333333 0.666667 0.248990 As\n0.666667 0.333333 0.751010 As\n",
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"volume": 118.87393240412297,
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"formula_full": "Ca1 Mg2 As2",
"formula_reduced": "Ca(MgAs)2",
"formula_anonymous": "AB2C2",
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},
{
"id": "mp-21430",
"created_at": "2022-09-04T14:44:14.639270Z",
"structure_string": "Yb1 Pb3\n1.0\n4.916959 0.000000 0.000000\n0.000000 4.916959 0.000000\n0.000000 0.000000 4.916959\nYb Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.500000 Pb\n",
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"volume": 118.8747894804494,
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"formula_full": "Yb1 Pb3",
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"formula_anonymous": "AB3",
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"spacegroup": 221
},
{
"id": "mp-696740",
"created_at": "2022-09-04T14:39:17.636877Z",
"structure_string": "Ca2 C2 O6\n1.0\n3.151566 3.775264 0.000000\n-3.151566 3.775264 0.000000\n0.000000 2.236831 4.995810\nCa C O\n2 2 6\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.670259 0.329741 0.750000 C\n0.329741 0.670259 0.250000 C\n0.948675 0.576773 0.882045 O\n0.489776 0.510224 0.750000 O\n0.423227 0.051325 0.617955 O\n0.051325 0.423227 0.117955 O\n0.510224 0.489776 0.250000 O\n0.576773 0.948675 0.382045 O\n",
"nsites": 10,
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"elements": [
"Ca",
"C",
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"chemical_system": "C-Ca-O",
"density": 2.796061304414723,
"density_atomic": 0.08411827499200006,
"volume": 118.88023144734049,
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"formula_full": "Ca2 C2 O6",
"formula_reduced": "CaCO3",
"formula_anonymous": "ABC3",
"energy": -60.30930786,
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"updated_at": "2021-11-28T01:34:42.752000Z",
"spacegroup": 15
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{
"id": "mp-1094448",
"created_at": "2022-09-04T14:41:11.616312Z",
"structure_string": "Mg4 Zn2\n1.0\n2.623970 -4.544849 0.000000\n2.623970 4.544849 0.000000\n0.000000 0.000000 4.984275\nMg Zn\n4 2\ndirect\n0.657795 0.000000 0.000000 Mg\n0.000000 0.657795 0.000000 Mg\n0.342205 0.342205 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.333333 0.666667 0.500000 Zn\n0.666667 0.333333 0.500000 Zn\n",
"nsites": 6,
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"density": 3.18526819575902,
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"volume": 118.88041583860984,
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"formula_full": "Mg4 Zn2",
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"updated_at": "2021-11-28T01:35:09.487000Z",
"spacegroup": 189
},
{
"id": "mp-975848",
"created_at": "2022-09-04T14:48:16.826405Z",
"structure_string": "Pr1 Nd1 Mg2\n1.0\n0.000000 3.902680 3.902680\n3.902680 0.000000 3.902680\n3.902680 3.902680 0.000000\nPr Nd Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Nd\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n",
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"density": 4.661912358390583,
"density_atomic": 0.033646598613959085,
"volume": 118.88274490665768,
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"formula_full": "Pr1 Nd1 Mg2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:55.193000Z",
"spacegroup": 225
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{
"id": "mp-1185748",
"created_at": "2022-09-04T14:42:00.144611Z",
"structure_string": "Mg4 Ag2\n1.0\n1.639707 -7.444659 0.000000\n1.639707 7.444659 0.000000\n0.000000 0.000000 4.869588\nMg Ag\n4 2\ndirect\n0.261743 0.738257 0.250000 Mg\n0.937640 0.062360 0.250000 Mg\n0.738257 0.261743 0.750000 Mg\n0.062360 0.937640 0.750000 Mg\n0.604774 0.395226 0.250000 Ag\n0.395226 0.604774 0.750000 Ag\n",
"nsites": 6,
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"volume": 118.88670066864529,
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"formula_full": "Mg4 Ag2",
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"energy": -12.96477895,
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"updated_at": "2021-11-28T01:35:36.407000Z",
"spacegroup": 63
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{
"id": "mp-20913",
"created_at": "2022-09-04T14:45:35.836653Z",
"structure_string": "U2 Ge2 S2\n1.0\n3.815463 0.000000 0.000000\n0.000000 3.815463 0.000000\n0.000000 0.000000 8.166654\nU Ge S\n2 2 2\ndirect\n0.000000 0.500000 0.699285 U\n0.500000 0.000000 0.300715 U\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.358617 S\n0.500000 0.000000 0.641383 S\n",
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"formula_full": "U2 Ge2 S2",
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{
"id": "mp-1903",
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"structure_string": "Ba1 Al4\n1.0\n-2.288245 2.288245 5.676535\n2.288245 -2.288245 5.676535\n2.288245 2.288245 -5.676535\nBa Al\n1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.381072 0.381072 0.000000 Al\n0.618928 0.618928 0.000000 Al\n",
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{
"id": "mp-1219004",
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"structure_string": "Sm1 Ga1 Sb2\n1.0\n4.342940 0.000000 0.000000\n0.000000 4.342940 0.000000\n0.000000 0.000000 6.303689\nSm Ga Sb\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Ga\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n",
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{
"id": "mp-977119",
"created_at": "2022-09-04T14:41:52.968054Z",
"structure_string": "Li6 Be2\n1.0\n2.753138 -4.768576 0.000000\n2.753138 4.768576 0.000000\n0.000000 0.000000 4.528147\nLi Be\n6 2\ndirect\n0.173901 0.347802 0.250000 Li\n0.652198 0.826099 0.250000 Li\n0.173901 0.826099 0.250000 Li\n0.826099 0.652198 0.750000 Li\n0.347802 0.173901 0.750000 Li\n0.826099 0.173901 0.750000 Li\n0.333333 0.666667 0.750000 Be\n0.666667 0.333333 0.250000 Be\n",
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"formula_full": "Li6 Be2",
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]
}