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{
"id": "mp-1102895",
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{
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"structure_string": "Li2 Mn2 As2\n1.0\n3.921112 0.000000 0.000000\n0.000000 3.921112 0.000000\n0.000000 0.000000 6.140418\nLi Mn As\n2 2 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.771495 As\n0.500000 0.000000 0.228505 As\n",
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"spacegroup": 129
},
{
"id": "mp-571085",
"created_at": "2022-09-04T14:46:38.111542Z",
"structure_string": "Ga8 Bi4 Se16\n1.0\n7.947814 0.000000 0.000000\n0.000000 7.947814 0.000000\n0.000000 0.000000 12.801065\nGa Bi Se\n8 4 16\ndirect\n0.500000 0.000000 0.750000 Ga\n0.000000 0.500000 0.750000 Ga\n0.000000 0.500000 0.000000 Ga\n0.000000 0.500000 0.250000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.000000 0.250000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.000000 0.123729 Bi\n0.000000 0.000000 0.876271 Bi\n0.500000 0.500000 0.376271 Bi\n0.500000 0.500000 0.623729 Bi\n0.662656 0.830878 0.875461 Se\n0.162656 0.330878 0.624539 Se\n0.837344 0.669122 0.624539 Se\n0.162656 0.669122 0.375461 Se\n0.669122 0.162656 0.624539 Se\n0.830878 0.337344 0.875461 Se\n0.669122 0.837344 0.375461 Se\n0.662656 0.169122 0.124539 Se\n0.169122 0.337344 0.124539 Se\n0.330878 0.837344 0.624539 Se\n0.169122 0.662656 0.875461 Se\n0.837344 0.330878 0.375461 Se\n0.830878 0.662656 0.124539 Se\n0.337344 0.169122 0.875461 Se\n0.330878 0.162656 0.375461 Se\n0.337344 0.830878 0.124539 Se\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Bi-Ga-Se",
"density": 5.456446252418847,
"density_atomic": 0.03462713329314478,
"volume": 808.614440096987,
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"formula_full": "Ga8 Bi4 Se16",
"formula_reduced": "Ga2BiSe4",
"formula_anonymous": "AB2C4",
"energy": -118.43695367999996,
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"updated_at": "2021-11-28T01:37:40.775000Z",
"spacegroup": 126
},
{
"id": "mp-555414",
"created_at": "2022-09-04T14:46:38.320618Z",
"structure_string": "Ba12 Sb16 O4\n1.0\n13.030246 0.000000 0.000000\n0.000000 7.127052 0.000000\n0.000000 4.997746 12.144106\nBa Sb O\n12 16 4\ndirect\n0.233404 0.809002 0.521539 Ba\n0.441938 0.203651 0.546783 Ba\n0.766596 0.190998 0.478461 Ba\n0.948191 0.388150 0.722005 Ba\n0.058062 0.203651 0.046783 Ba\n0.266596 0.809002 0.021539 Ba\n0.941938 0.796349 0.953217 Ba\n0.051809 0.611850 0.277995 Ba\n0.551809 0.388150 0.222005 Ba\n0.733404 0.190998 0.978461 Ba\n0.448191 0.611850 0.777995 Ba\n0.558062 0.796349 0.453217 Ba\n0.982489 0.068825 0.343173 Sb\n0.482489 0.931175 0.156827 Sb\n0.655788 0.723191 0.937270 Sb\n0.343635 0.649645 0.314312 Sb\n0.017511 0.931175 0.656827 Sb\n0.155788 0.276809 0.562730 Sb\n0.656365 0.350355 0.685688 Sb\n0.768602 0.704247 0.235298 Sb\n0.843635 0.350355 0.185688 Sb\n0.344212 0.276809 0.062730 Sb\n0.731398 0.704247 0.735298 Sb\n0.844212 0.723191 0.437270 Sb\n0.517511 0.068825 0.843173 Sb\n0.268602 0.295753 0.264702 Sb\n0.231398 0.295753 0.764702 Sb\n0.156365 0.649645 0.814312 Sb\n0.913513 0.166556 0.920645 O\n0.086487 0.833444 0.079355 O\n0.413513 0.833444 0.579355 O\n0.586487 0.166556 0.420645 O\n",
"nsites": 32,
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],
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"density": 5.3890445482548905,
"density_atomic": 0.028374086385586007,
"volume": 1127.7896163823605,
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"formula_full": "Ba12 Sb16 O4",
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"formula_anonymous": "AB3C4",
"energy": -152.50447318,
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"updated_at": "2021-11-28T01:37:46.142000Z",
"spacegroup": 14
},
{
"id": "mp-23310",
"created_at": "2022-09-04T14:46:38.551111Z",
"structure_string": "Yb8 Bi6\n1.0\n-4.820901 4.820901 4.820901\n4.820901 -4.820901 4.820901\n4.820901 4.820901 -4.820901\nYb Bi\n8 6\ndirect\n0.149179 0.500000 0.000000 Yb\n0.649179 0.500000 0.000000 Yb\n0.500000 0.000000 0.649179 Yb\n0.350821 0.350821 0.350821 Yb\n0.500000 0.000000 0.149179 Yb\n0.000000 0.649179 0.500000 Yb\n0.850821 0.850821 0.850821 Yb\n0.000000 0.149179 0.500000 Yb\n0.375000 0.625000 0.750000 Bi\n0.875000 0.250000 0.125000 Bi\n0.625000 0.750000 0.375000 Bi\n0.125000 0.875000 0.250000 Bi\n0.250000 0.125000 0.875000 Bi\n0.750000 0.375000 0.625000 Bi\n",
"nsites": 14,
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"density": 9.774905735635285,
"density_atomic": 0.031238013272407657,
"volume": 448.17190766629557,
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"formula_full": "Yb8 Bi6",
"formula_reduced": "Yb4Bi3",
"formula_anonymous": "A3B4",
"energy": -47.15102123,
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"updated_at": "2021-11-28T01:37:47.224000Z",
"spacegroup": 220
},
{
"id": "mp-1047641",
"created_at": "2022-09-04T14:46:38.144363Z",
"structure_string": "Mg2 Cr4 O8\n1.0\n1.463204 -4.836227 0.000000\n1.463204 4.836227 0.000000\n0.000000 0.000000 9.829169\nMg Cr O\n2 4 8\ndirect\n0.609182 0.390818 0.750000 Mg\n0.390818 0.609182 0.250000 Mg\n0.133191 0.866809 0.071704 Cr\n0.866809 0.133191 0.928296 Cr\n0.133191 0.866809 0.428296 Cr\n0.866809 0.133191 0.571704 Cr\n0.770284 0.229716 0.386363 O\n0.229716 0.770284 0.613637 O\n0.229716 0.770284 0.886363 O\n0.770284 0.229716 0.113637 O\n0.036663 0.963337 0.250000 O\n0.963337 0.036663 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"O"
],
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"density": 4.590799000771462,
"density_atomic": 0.10063978045764616,
"volume": 139.1100013964343,
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"formula_full": "Mg2 Cr4 O8",
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"energy": -116.50800426,
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"updated_at": "2021-11-28T01:37:41.507000Z",
"spacegroup": 63
},
{
"id": "mp-1197507",
"created_at": "2022-09-04T14:46:38.296763Z",
"structure_string": "Sr8 Mo32 H32 O120\n1.0\n0.000000 7.634800 -0.000000\n0.000000 0.000000 15.856049\n19.800902 0.000000 0.000000\nSr Mo H O\n8 32 32 120\ndirect\n0.627869 0.617049 0.965411 Sr\n0.872131 0.117049 0.534589 Sr\n0.872131 0.382951 0.465411 Sr\n0.627869 0.882951 0.034589 Sr\n0.372131 0.382951 0.034589 Sr\n0.127869 0.882951 0.465411 Sr\n0.127869 0.617049 0.534589 Sr\n0.372131 0.117049 0.965411 Sr\n0.872153 0.475042 0.114023 Mo\n0.627847 0.975042 0.385977 Mo\n0.627847 0.524958 0.614023 Mo\n0.872153 0.024958 0.885977 Mo\n0.127847 0.524958 0.885977 Mo\n0.372153 0.024958 0.614023 Mo\n0.372153 0.475042 0.385977 Mo\n0.127847 0.975042 0.114023 Mo\n0.969490 0.680918 0.104383 Mo\n0.530510 0.180918 0.395617 Mo\n0.530510 0.319082 0.604383 Mo\n0.969490 0.819082 0.895617 Mo\n0.030510 0.319082 0.895617 Mo\n0.469490 0.819082 0.604383 Mo\n0.469490 0.680918 0.395617 Mo\n0.030510 0.180918 0.104383 Mo\n0.149253 0.611518 0.246263 Mo\n0.350747 0.111518 0.253737 Mo\n0.350747 0.388482 0.746263 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"elements": [
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"volume": 2397.0528996251005,
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"formula_full": "Sr8 Mo32 H32 O120",
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"formula_anonymous": "AB4C4D15",
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