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{
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{
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{
"id": "mp-558947",
"created_at": "2022-09-04T14:43:50.203472Z",
"structure_string": "Si48 O96\n1.0\n19.607762 0.000000 0.000000\n0.000000 19.607762 0.000000\n0.000000 0.000000 7.496450\nSi O\n48 96\ndirect\n0.244387 0.143267 0.406719 Si\n0.419076 0.691940 0.039211 Si\n0.191940 0.080924 0.039211 Si\n0.143267 0.244387 0.593281 Si\n0.691940 0.419076 0.960789 Si\n0.856733 0.755613 0.593281 Si\n0.744387 0.356733 0.593281 Si\n0.920249 0.692390 0.249372 Si\n0.807610 0.420249 0.249372 Si\n0.643267 0.744387 0.406719 Si\n0.079751 0.692390 0.249372 Si\n0.192390 0.579751 0.249372 Si\n0.080924 0.808060 0.960789 Si\n0.579751 0.192390 0.750628 Si\n0.420249 0.192390 0.750628 Si\n0.255613 0.643267 0.593281 Si\n0.579751 0.807610 0.750628 Si\n0.755613 0.856733 0.406719 Si\n0.356733 0.744387 0.406719 Si\n0.080924 0.191940 0.960789 Si\n0.808060 0.919076 0.039211 Si\n0.356733 0.255613 0.406719 Si\n0.307610 0.079751 0.750628 Si\n0.420249 0.807610 0.750628 Si\n0.308060 0.580924 0.960789 Si\n0.755613 0.143267 0.406719 Si\n0.643267 0.255613 0.406719 Si\n0.580924 0.308060 0.039211 Si\n0.919076 0.808060 0.960789 Si\n0.744387 0.643267 0.593281 Si\n0.244387 0.856733 0.406719 Si\n0.419076 0.308060 0.039211 Si\n0.307610 0.920249 0.750628 Si\n0.692390 0.079751 0.750628 Si\n0.580924 0.691940 0.039211 Si\n0.308060 0.419076 0.960789 Si\n0.919076 0.191940 0.960789 Si\n0.807610 0.579751 0.249372 Si\n0.808060 0.080924 0.039211 Si\n0.143267 0.755613 0.593281 Si\n0.691940 0.580924 0.960789 Si\n0.920249 0.307610 0.249372 Si\n0.255613 0.356733 0.593281 Si\n0.192390 0.420249 0.249372 Si\n0.692390 0.920249 0.750628 Si\n0.856733 0.244387 0.593281 Si\n0.079751 0.307610 0.249372 Si\n0.191940 0.919076 0.039211 Si\n0.121506 0.878494 0.000000 O\n0.121506 0.121506 0.000000 O\n0.000000 0.673361 0.222443 O\n0.897168 0.248359 0.109620 O\n0.702368 0.797632 0.342460 O\n0.322066 0.677934 0.500000 O\n0.751641 0.897168 0.890380 O\n0.251641 0.397168 0.109620 O\n0.718968 0.907988 0.547328 O\n0.602832 0.251641 0.890380 O\n0.901072 0.220662 0.763648 O\n0.124282 0.375718 0.211106 O\n0.748359 0.602832 0.109620 O\n0.407988 0.781032 0.547328 O\n0.500000 0.173361 0.777557 O\n0.748359 0.397168 0.109620 O\n0.297632 0.797632 0.342460 O\n0.500000 0.826639 0.777557 O\n0.676227 0.500000 0.972481 O\n0.500000 0.676227 0.027519 O\n0.401072 0.720662 0.236352 O\n0.677934 0.677934 0.500000 O\n0.822066 0.177934 0.500000 O\n0.592012 0.781032 0.547328 O\n0.220662 0.901072 0.236352 O\n0.624282 0.875718 0.788894 O\n0.092012 0.281032 0.452672 O\n0.102832 0.751641 0.109620 O\n0.092012 0.718968 0.452672 O\n0.176227 0.000000 0.027519 O\n0.878494 0.878494 0.000000 O\n0.592012 0.218968 0.547328 O\n0.248359 0.102832 0.890380 O\n0.000000 0.176227 0.972481 O\n0.000000 0.326639 0.222443 O\n0.779338 0.901072 0.236352 O\n0.202368 0.297632 0.657540 O\n0.677934 0.322066 0.500000 O\n0.875718 0.624282 0.211106 O\n0.281032 0.092012 0.547328 O\n0.378494 0.378494 0.000000 O\n0.375718 0.124282 0.788894 O\n0.907988 0.718968 0.452672 O\n0.397168 0.748359 0.890380 O\n0.098928 0.220662 0.763648 O\n0.702368 0.202368 0.342460 O\n0.751641 0.102832 0.890380 O\n0.624282 0.124282 0.788894 O\n0.822066 0.822066 0.500000 O\n0.397168 0.251641 0.890380 O\n0.826639 0.500000 0.222443 O\n0.797632 0.702368 0.657540 O\n0.823773 0.000000 0.027519 O\n0.248359 0.897168 0.890380 O\n0.897168 0.751641 0.109620 O\n0.322066 0.322066 0.500000 O\n0.378494 0.621506 0.000000 O\n0.281032 0.907988 0.547328 O\n0.720662 0.401072 0.763648 O\n0.173361 0.500000 0.222443 O\n0.297632 0.202368 0.342460 O\n0.279338 0.598928 0.763648 O\n0.673361 0.000000 0.777557 O\n0.621506 0.621506 0.000000 O\n0.000000 0.823773 0.972481 O\n0.720662 0.598928 0.763648 O\n0.251641 0.602832 0.109620 O\n0.218968 0.592012 0.452672 O\n0.779338 0.098928 0.236352 O\n0.598928 0.720662 0.236352 O\n0.218968 0.407988 0.452672 O\n0.500000 0.323773 0.027519 O\n0.098928 0.779338 0.763648 O\n0.875718 0.375718 0.211106 O\n0.598928 0.279338 0.236352 O\n0.901072 0.779338 0.763648 O\n0.102832 0.248359 0.109620 O\n0.177934 0.177934 0.500000 O\n0.279338 0.401072 0.763648 O\n0.220662 0.098928 0.236352 O\n0.878494 0.121506 0.000000 O\n0.323773 0.500000 0.972481 O\n0.907988 0.281032 0.452672 O\n0.621506 0.378494 0.000000 O\n0.781032 0.592012 0.452672 O\n0.797632 0.297632 0.657540 O\n0.326639 0.000000 0.777557 O\n0.375718 0.875718 0.788894 O\n0.718968 0.092012 0.547328 O\n0.401072 0.279338 0.236352 O\n0.177934 0.822066 0.500000 O\n0.407988 0.218968 0.547328 O\n0.602832 0.748359 0.890380 O\n0.781032 0.407988 0.452672 O\n0.124282 0.624282 0.211106 O\n0.202368 0.702368 0.657540 O\n",
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{
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{
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{
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"id": "mp-556431",
"created_at": "2022-09-04T14:44:09.798166Z",
"structure_string": "P4 H40 C8 N4 O16\n1.0\n9.494451 0.000000 0.000000\n0.000000 6.859026 0.000000\n0.000000 0.495913 9.646891\nP H C N O\n4 40 8 4 16\ndirect\n0.675361 0.744786 0.520735 P\n0.824639 0.744786 0.020735 P\n0.175361 0.255214 0.979265 P\n0.324639 0.255214 0.479265 P\n0.706083 0.072975 0.688112 H\n0.342587 0.879667 0.071963 H\n0.842587 0.120333 0.428037 H\n0.100085 0.803722 0.178840 H\n0.655625 0.308117 0.644536 H\n0.000000 0.000000 0.000000 H\n0.787496 0.758412 0.315782 H\n0.600085 0.196278 0.321160 H\n0.793917 0.072975 0.188112 H\n0.293917 0.927025 0.311888 H\n0.612756 0.370919 0.883856 H\n0.206083 0.927025 0.811888 H\n0.505816 0.176727 0.823139 H\n0.157413 0.879667 0.571963 H\n0.899915 0.196278 0.821160 H\n0.657362 0.439808 0.273743 H\n0.344375 0.691883 0.355464 H\n0.342638 0.560192 0.726257 H\n0.112756 0.629081 0.616144 H\n0.712504 0.758412 0.815782 H\n0.005816 0.823273 0.676861 H\n0.155625 0.691883 0.855464 H\n0.844375 0.308117 0.144536 H\n0.994184 0.176727 0.323139 H\n0.157362 0.560192 0.226257 H\n0.000000 0.500000 0.000000 H\n0.387244 0.629081 0.116144 H\n0.405857 0.715521 0.856074 H\n0.500000 0.000000 0.500000 H\n0.887244 0.370919 0.383856 H\n0.657413 0.120333 0.928037 H\n0.842638 0.439808 0.773743 H\n0.212504 0.241588 0.684218 H\n0.094143 0.715521 0.356074 H\n0.287496 0.241588 0.184218 H\n0.494184 0.823273 0.176861 H\n0.594143 0.284479 0.143926 H\n0.905857 0.284479 0.643926 H\n0.399915 0.803722 0.678840 H\n0.500000 0.500000 0.500000 H\n0.386902 0.778285 0.151708 C\n0.847808 0.289413 0.741586 C\n0.613098 0.221715 0.848292 C\n0.886902 0.221715 0.348292 C\n0.152192 0.710587 0.258414 C\n0.652192 0.289413 0.241586 C\n0.347808 0.710587 0.758414 C\n0.113098 0.778285 0.651708 C\n0.701980 0.217098 0.721488 N\n0.201980 0.782902 0.778512 N\n0.298020 0.782902 0.278512 N\n0.798020 0.217098 0.221488 N\n0.693406 0.729111 0.918560 O\n0.770839 0.827747 0.154537 O\n0.563427 0.874394 0.443724 O\n0.193406 0.270889 0.581440 O\n0.229161 0.172253 0.845463 O\n0.063427 0.125606 0.056276 O\n0.306594 0.270889 0.081440 O\n0.806594 0.729111 0.418560 O\n0.385684 0.465271 0.452182 O\n0.114316 0.465271 0.952182 O\n0.270839 0.172253 0.345463 O\n0.936573 0.874394 0.943724 O\n0.729161 0.827747 0.654537 O\n0.885684 0.534729 0.047818 O\n0.614316 0.534729 0.547818 O\n0.436573 0.125606 0.556276 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P",
"density": 1.5127420805046004,
"density_atomic": 0.11460744174733431,
"volume": 628.2314560230088,
"volume_molar": 5.254580913930985,
"formula_full": "P4 H40 C8 N4 O16",
"formula_reduced": "PH10C2NO4",
"formula_anonymous": "ABC2D4E10",
"energy": -414.95559728,
"energy_per_atom": -5.763272184444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.5195972800001,
"band_gap": 5.646,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024071,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.312000Z",
"spacegroup": 14
}
]
}