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{
"id": "mp-1095287",
"created_at": "2022-09-04T14:44:30.117734Z",
"structure_string": "Sc1 Tl1 P2 S7\n1.0\n5.032658 4.373977 0.000000\n-5.032658 4.373977 0.000000\n0.000000 1.033131 6.461142\nSc Tl P S\n1 1 2 7\ndirect\n0.554653 0.445347 0.000000 Sc\n0.147166 0.852834 0.500000 Tl\n0.104433 0.294122 0.911287 P\n0.705878 0.895567 0.088713 P\n0.361475 0.307502 0.709999 S\n0.692498 0.638525 0.290001 S\n0.583098 0.819880 0.832335 S\n0.180120 0.416902 0.167665 S\n0.031936 0.968064 0.000000 S\n0.882717 0.399054 0.758255 S\n0.600946 0.117283 0.241745 S\n",
"nsites": 11,
"nelements": 4,
"elements": [
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"Tl",
"P",
"S"
],
"chemical_system": "P-S-Sc-Tl",
"density": 3.1274572585033726,
"density_atomic": 0.038670473531876574,
"volume": 284.45475308008724,
"volume_molar": 15.572968753630263,
"formula_full": "Sc1 Tl1 P2 S7",
"formula_reduced": "ScTlP2S7",
"formula_anonymous": "ABC2D7",
"energy": -59.28566406,
"energy_per_atom": -5.389605823636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.76466406,
"band_gap": 1.9704999999999997,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.045000Z",
"spacegroup": 5
},
{
"id": "mp-30909",
"created_at": "2022-09-04T14:44:30.126871Z",
"structure_string": "Sm1 Ga2 Pd2\n1.0\n-2.140493 2.140493 5.235531\n2.140493 -2.140493 5.235531\n2.140493 2.140493 -5.235531\nSm Ga Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.621528 0.621528 0.000000 Ga\n0.378472 0.378472 0.000000 Ga\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
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"elements": [
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"Pd"
],
"chemical_system": "Ga-Pd-Sm",
"density": 8.698872746812011,
"density_atomic": 0.052110069664070925,
"volume": 95.95074487968726,
"volume_molar": 11.55657783384652,
"formula_full": "Sm1 Ga2 Pd2",
"formula_reduced": "Sm(GaPd)2",
"formula_anonymous": "AB2C2",
"energy": -25.05002872,
"energy_per_atom": -5.010005744,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -25.05002872,
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"updated_at": "2021-11-28T01:36:45.652000Z",
"spacegroup": 139
}
]
}