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{
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{
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{
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"structure_string": "Dy8 Si12 Rh4\n1.0\n4.091059 -7.085921 0.000000\n4.091059 7.085921 0.000000\n0.000000 0.000000 7.910730\nDy Si Rh\n8 12 4\ndirect\n0.000000 0.000000 0.250000 Dy\n0.000000 0.000000 0.750000 Dy\n0.509104 0.490896 0.250000 Dy\n0.509104 0.018209 0.250000 Dy\n0.981791 0.490896 0.250000 Dy\n0.490896 0.509104 0.750000 Dy\n0.490896 0.981791 0.750000 Dy\n0.018209 0.509104 0.750000 Dy\n0.166757 0.833243 0.499274 Si\n0.166757 0.333515 0.499274 Si\n0.666485 0.833243 0.499274 Si\n0.833243 0.166757 0.500726 Si\n0.833243 0.666485 0.500726 Si\n0.333515 0.166757 0.500726 Si\n0.833243 0.166757 0.999274 Si\n0.833243 0.666485 0.999274 Si\n0.333515 0.166757 0.999274 Si\n0.166757 0.833243 0.000726 Si\n0.166757 0.333515 0.000726 Si\n0.666485 0.833243 0.000726 Si\n0.333333 0.666667 0.467621 Rh\n0.666667 0.333333 0.532379 Rh\n0.666667 0.333333 0.967621 Rh\n0.333333 0.666667 0.032379 Rh\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Dy",
"Si",
"Rh"
],
"chemical_system": "Dy-Rh-Si",
"density": 7.417163201538774,
"density_atomic": 0.05232781915291815,
"volume": 458.6470521514482,
"volume_molar": 11.508487946729506,
"formula_full": "Dy8 Si12 Rh4",
"formula_reduced": "Dy2Si3Rh",
"formula_anonymous": "AB2C3",
"energy": -153.86245992,
"energy_per_atom": -6.41093583,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.86245992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013289,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.351000Z",
"spacegroup": 194
},
{
"id": "mp-1199123",
"created_at": "2022-09-04T14:39:06.945030Z",
"structure_string": "Pr2 H32 N14 O38\n1.0\n4.456725 5.510516 0.000000\n-4.456725 5.510516 0.000000\n0.000000 4.092629 17.968523\nPr H N O\n2 32 14 38\ndirect\n0.985884 0.868881 0.425006 Pr\n0.868881 0.985884 0.925006 Pr\n0.354353 0.077775 0.397152 H\n0.077775 0.354353 0.897152 H\n0.180907 0.251428 0.383106 H\n0.251428 0.180907 0.883106 H\n0.769169 0.504517 0.452331 H\n0.504517 0.769169 0.952331 H\n0.600518 0.682737 0.468565 H\n0.682737 0.600518 0.968565 H\n0.825729 0.370391 0.261374 H\n0.370391 0.825729 0.761374 H\n0.834174 0.592760 0.261972 H\n0.592760 0.834174 0.761972 H\n0.477128 0.158439 0.210057 H\n0.158439 0.477128 0.710057 H\n0.305537 0.078046 0.263720 H\n0.078046 0.305537 0.763720 H\n0.880193 0.486442 0.665771 H\n0.486442 0.880193 0.165771 H\n0.642221 0.593272 0.688784 H\n0.593272 0.642221 0.188784 H\n0.705236 0.405670 0.637191 H\n0.405670 0.705236 0.137191 H\n0.750775 0.627179 0.599900 H\n0.627179 0.750775 0.099900 H\n0.436273 0.023628 0.644303 H\n0.023628 0.436273 0.144303 H\n0.231605 0.041551 0.604524 H\n0.041551 0.231605 0.104524 H\n0.246842 0.215418 0.654788 H\n0.215418 0.246842 0.154788 H\n0.384046 0.195625 0.570143 H\n0.195625 0.384046 0.070143 H\n0.744160 0.528885 0.647968 N\n0.528885 0.744160 0.147968 N\n0.327025 0.117564 0.618145 N\n0.117564 0.327025 0.118145 N\n0.249259 0.580908 0.326924 N\n0.580908 0.249259 0.826924 N\n0.268525 0.634103 0.534461 N\n0.634103 0.268525 0.034461 N\n0.849807 0.032534 0.578104 N\n0.032534 0.849807 0.078104 N\n0.626882 0.210314 0.432361 N\n0.210314 0.626882 0.932361 N\n0.846640 0.978403 0.267735 N\n0.978403 0.846640 0.767735 N\n0.222352 0.108805 0.382704 O\n0.108805 0.222352 0.882704 O\n0.743566 0.637995 0.465050 O\n0.637995 0.743566 0.965050 O\n0.258988 0.761163 0.321048 O\n0.761163 0.258988 0.821048 O\n0.126250 0.516883 0.381087 O\n0.516883 0.126250 0.881087 O\n0.350972 0.473695 0.283264 O\n0.473695 0.350972 0.783264 O\n0.334137 0.747744 0.477701 O\n0.747744 0.334137 0.977701 O\n0.093486 0.610261 0.537974 O\n0.610261 0.093486 0.037974 O\n0.371375 0.552428 0.583206 O\n0.552428 0.371375 0.083206 O\n0.024666 0.030807 0.545690 O\n0.030807 0.024666 0.045690 O\n0.746723 0.938413 0.551886 O\n0.938413 0.746723 0.051886 O\n0.780334 0.122165 0.631798 O\n0.122165 0.780334 0.131798 O\n0.797376 0.244976 0.432073 O\n0.244976 0.797376 0.932073 O\n0.617059 0.048295 0.412413 O\n0.048295 0.617059 0.912413 O\n0.477303 0.326234 0.452385 O\n0.326234 0.477303 0.952385 O\n0.918845 0.100238 0.293433 O\n0.100238 0.918845 0.793433 O\n0.853769 0.808444 0.305698 O\n0.808444 0.853769 0.805698 O\n0.772339 0.024143 0.209217 O\n0.024143 0.772339 0.709217 O\n0.811912 0.500378 0.231406 O\n0.500378 0.811912 0.731406 O\n0.361647 0.102553 0.211034 O\n0.102553 0.361647 0.711034 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Pr",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Pr",
"density": 2.1037539716548768,
"density_atomic": 0.09744239976057284,
"volume": 882.572681002437,
"volume_molar": 6.180205716194481,
"formula_full": "Pr2 H32 N14 O38",
"formula_reduced": "PrH16N7O19",
"formula_anonymous": "AB7C16D19",
"energy": -518.88506863,
"energy_per_atom": -6.033547309651163,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -492.77906863,
"band_gap": 3.4551,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026902,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.017000Z",
"spacegroup": 9
}
]
}