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"structure_string": "Cu12 As4 S13\n1.0\n8.367076 0.000000 -2.958209\n-4.183538 7.246100 -2.958209\n-0.000000 -0.000000 8.874626\nCu As S\n12 4 13\ndirect\n0.777993 0.777993 -0.000000 Cu\n-0.000000 0.777993 0.777993 Cu\n0.222007 0.222007 -0.000000 Cu\n0.222007 0.000000 0.222007 Cu\n0.500000 0.250000 0.750000 Cu\n0.750000 0.500000 0.250000 Cu\n0.250000 0.500000 0.750000 Cu\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.750000 0.250000 Cu\n-0.000000 0.222007 0.222007 Cu\n0.777993 0.000000 0.777993 Cu\n0.528628 0.528628 0.528628 As\n-0.000000 0.471372 -0.000000 As\n0.471372 -0.000000 0.000000 As\n0.000000 0.000000 0.471373 As\n0.240522 0.240522 0.760088 S\n0.480435 0.480434 0.239913 S\n0.519566 0.759478 -0.000000 S\n0.759478 0.519566 -0.000000 S\n-0.000000 0.759478 0.519566 S\n0.760088 0.240522 0.240522 S\n0.240522 0.760087 0.240522 S\n0.759479 0.000000 0.519566 S\n0.519566 0.000000 0.759479 S\n-0.000000 0.519566 0.759478 S\n0.239913 0.480434 0.480435 S\n0.480435 0.239913 0.480435 S\n0.000000 0.000000 0.000000 S\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "As-Cu-S",
"density": 4.564714960232634,
"density_atomic": 0.053897658837199804,
"volume": 538.0567658345931,
"volume_molar": 11.17328820940096,
"formula_full": "Cu12 As4 S13",
"formula_reduced": "Cu12As4S13",
"formula_anonymous": "A4B12C13",
"energy_above_hull": 1.2679128413793104,
"spacegroup": 217
},
{
"id": "jvasp-99061",
"created_at": "2022-09-04T14:35:52.708155Z",
"updated_at": "2022-09-04T14:35:52.708173Z",
"structure_string": "La6 P17 Pd6\n1.0\n8.576026 0.000000 -3.032083\n-4.288012 7.427056 -3.032083\n0.000000 0.000000 9.096249\nLa P Pd\n6 17 6\ndirect\n0.000000 0.286248 0.286248 La\n0.713753 -0.000000 0.713753 La\n0.286248 -0.000000 0.286248 La\n0.286248 0.286248 0.000000 La\n0.713753 0.713753 0.000001 La\n0.000000 0.713753 0.713753 La\n0.000000 0.566037 0.000000 P\n0.566037 -0.000000 0.000000 P\n0.433963 0.433963 0.433963 P\n0.218711 0.218711 0.579197 P\n0.639515 0.420803 0.639515 P\n0.420804 0.639515 0.639515 P\n0.000000 0.360486 0.781289 P\n0.360486 -0.000000 0.781289 P\n0.781289 -0.000000 0.360486 P\n0.218712 0.579197 0.218712 P\n0.781289 0.360486 0.000001 P\n0.000000 0.781289 0.360486 P\n0.000000 0.000000 0.566037 P\n0.360486 0.781289 0.000001 P\n0.639515 0.639515 0.420804 P\n0.579197 0.218711 0.218712 P\n0.000000 0.000000 0.000000 P\n0.500001 0.750000 0.250001 Pd\n0.250001 0.750000 0.500001 Pd\n0.750000 0.250000 0.500001 Pd\n0.250000 0.500000 0.750001 Pd\n0.750001 0.500000 0.250001 Pd\n0.500000 0.250000 0.750001 Pd\n",
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"elements": [
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],
"chemical_system": "La-P-Pd",
"density": 5.72782307110192,
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"volume": 579.3821722313263,
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"formula_full": "La6 P17 Pd6",
"formula_reduced": "La6P17Pd6",
"formula_anonymous": "A6B6C17",
"energy_above_hull": 3.15335405862069,
"spacegroup": 217
}
]
}