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{
"id": "mp-1175107",
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{
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{
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"structure_string": "Sr2 Mn3 As2 O2\n1.0\n4.148840 0.000000 -0.892710\n-0.192085 4.144391 -0.892710\n0.008685 0.009097 10.127515\nSr Mn As O\n2 3 2 2\ndirect\n0.584582 0.584582 0.169163 Sr\n0.415418 0.415419 0.830837 Sr\n0.000000 0.000000 0.000000 Mn\n0.750000 0.249999 0.500000 Mn\n0.249999 0.749999 0.500000 Mn\n0.165040 0.165041 0.330081 As\n0.834960 0.834960 0.669919 As\n0.000001 0.500000 0.000000 O\n0.499999 0.000000 0.000000 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
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"Mn",
"As",
"O"
],
"chemical_system": "As-Mn-O-Sr",
"density": 4.974791117402809,
"density_atomic": 0.0516635424668464,
"volume": 174.20408222636866,
"volume_molar": 11.65646115704229,
"formula_full": "Sr2 Mn3 As2 O2",
"formula_reduced": "Sr2Mn3(AsO)2",
"formula_anonymous": "A2B2C2D3",
"energy": -62.86472358,
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"energy_above_hull": null,
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"energy_uncorrected": -56.48672358,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.392000Z",
"spacegroup": 139
},
{
"id": "mp-706325",
"created_at": "2022-09-04T14:41:56.709702Z",
"structure_string": "Ca2 Dy2 Mn2 Sn2 O12\n1.0\n5.828487 0.000000 0.000000\n0.000000 5.461142 0.000000\n0.000000 5.409392 7.712215\nCa Dy Mn Sn O\n2 2 2 2 12\ndirect\n0.808587 0.235889 0.251444 Ca\n0.191413 0.235889 0.751444 Ca\n0.327005 0.773483 0.247474 Dy\n0.672995 0.773483 0.747474 Dy\n0.753873 0.503295 0.500184 Mn\n0.246127 0.503295 0.000184 Mn\n0.239433 0.001296 0.500446 Sn\n0.760567 0.001296 0.000446 Sn\n0.792205 0.382480 0.741827 O\n0.070370 0.136988 0.054880 O\n0.072250 0.752669 0.436818 O\n0.552162 0.843788 0.449105 O\n0.557282 0.233179 0.058576 O\n0.293155 0.636932 0.759245 O\n0.207795 0.382480 0.241827 O\n0.927750 0.752669 0.936818 O\n0.929630 0.136988 0.554880 O\n0.442718 0.233179 0.558576 O\n0.447838 0.843788 0.949105 O\n0.706845 0.636932 0.259245 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Dy",
"Mn",
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"O"
],
"chemical_system": "Ca-Dy-Mn-O-Sn",
"density": 6.388623417580638,
"density_atomic": 0.08147259814513555,
"volume": 245.48130850536933,
"volume_molar": 7.391614968841596,
"formula_full": "Ca2 Dy2 Mn2 Sn2 O12",
"formula_reduced": "CaDyMnSnO6",
"formula_anonymous": "ABCDE6",
"energy": -155.29438469000002,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -143.71438469,
"band_gap": 0.6250999999999998,
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"updated_at": "2021-11-28T01:35:33.659000Z",
"spacegroup": 7
},
{
"id": "mp-40373",
"created_at": "2022-09-04T14:41:55.635984Z",
"structure_string": "In14 Ga3 Pt2 O8 F15\n1.0\n15.644651 -3.614470 0.000000\n15.644651 3.614470 0.000000\n14.809580 0.000000 6.204501\nIn Ga Pt O F\n14 3 2 8 15\ndirect\n0.149601 0.149601 0.149601 In\n0.702012 0.193344 0.193887 In\n0.193887 0.702012 0.193344 In\n0.193344 0.193887 0.702012 In\n0.609076 0.586859 0.091340 In\n0.091340 0.609076 0.586859 In\n0.586859 0.091340 0.609076 In\n0.908660 0.390924 0.413141 In\n0.413141 0.908660 0.390924 In\n0.390924 0.413141 0.908660 In\n0.806656 0.806113 0.297988 In\n0.806113 0.297988 0.806656 In\n0.297988 0.806656 0.806113 In\n0.850399 0.850399 0.850399 In\n0.300176 0.300176 0.300176 Ga\n0.500000 0.500000 0.500000 Ga\n0.699824 0.699824 0.699824 Ga\n0.396409 0.396409 0.396409 Pt\n0.603591 0.603591 0.603591 Pt\n0.259416 0.259416 0.259416 O\n0.596858 0.172617 0.172680 O\n0.172680 0.596858 0.172617 O\n0.172617 0.172680 0.596858 O\n0.827383 0.827320 0.403142 O\n0.403142 0.827383 0.827320 O\n0.827320 0.403142 0.827383 O\n0.740584 0.740584 0.740584 O\n0.000000 0.000000 0.000000 F\n0.054124 0.054124 0.054124 F\n0.543792 0.069740 0.045971 F\n0.045971 0.543792 0.069740 F\n0.069740 0.045971 0.543792 F\n0.632464 0.571406 0.225612 F\n0.225612 0.632464 0.571406 F\n0.571406 0.225612 0.632464 F\n0.428594 0.774388 0.367536 F\n0.774388 0.367536 0.428594 F\n0.367536 0.428594 0.774388 F\n0.930260 0.954029 0.456208 F\n0.456208 0.930260 0.954029 F\n0.954029 0.456208 0.930260 F\n0.945876 0.945876 0.945876 F\n",
"nsites": 42,
"nelements": 5,
"elements": [
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"Ga",
"Pt",
"O",
"F"
],
"chemical_system": "F-Ga-In-O-Pt",
"density": 6.199594538068987,
"density_atomic": 0.059855206299602996,
"volume": 701.6933462691711,
"volume_molar": 10.061181194258022,
"formula_full": "In14 Ga3 Pt2 O8 F15",
"formula_reduced": "In14Ga3Pt2O8F15",
"formula_anonymous": "A2B3C8D14E15",
"energy": -218.58766582,
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"formation_energy": null,
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"energy_uncorrected": -206.16166582,
"band_gap": 1.9925,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.327000Z",
"spacegroup": 148
}
]
}