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{
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{
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"structure_string": "Na8 Mn4 As2 C8 O32\n1.0\n5.189775 8.728569 0.315119\n-4.738789 8.778365 0.247405\n-5.189775 2.902125 8.238015\nNa Mn As C O\n8 4 2 8 32\ndirect\n0.088855 0.822290 0.838855 Na\n0.084558 0.250000 0.834558 Na\n0.334558 0.750000 0.584558 Na\n0.338855 0.322290 0.588855 Na\n0.661145 0.677710 0.411145 Na\n0.665442 0.250000 0.415442 Na\n0.915442 0.750000 0.165441 Na\n0.911145 0.177710 0.161145 Na\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.125000 0.750000 0.375000 As\n0.875000 0.250000 0.625000 As\n0.359947 0.928508 0.776722 C\n0.276722 0.428508 0.859947 C\n0.711546 0.928508 0.794770 C\n0.705230 0.571492 0.788454 C\n0.294770 0.428508 0.211546 C\n0.288454 0.071492 0.205230 C\n0.723278 0.571492 0.140054 C\n0.640053 0.071492 0.223278 C\n0.353802 0.787858 0.888575 O\n0.056937 0.897382 0.437729 O\n0.369236 0.947544 0.640905 O\n0.140905 0.447544 0.869236 O\n0.683219 0.947544 0.911551 O\n0.300115 0.547655 0.849200 O\n0.045681 0.897382 0.164889 O\n0.062271 0.602618 0.443063 O\n0.396856 0.952345 0.347771 O\n0.588449 0.552456 0.816781 O\n0.388575 0.287858 0.853802 O\n0.335111 0.602618 0.454319 O\n0.858341 0.787858 0.823567 O\n0.676433 0.712142 0.641659 O\n0.349200 0.047656 0.800115 O\n0.152229 0.547655 0.103144 O\n0.847771 0.452344 0.896856 O\n0.650800 0.952345 0.199885 O\n0.323567 0.287858 0.358341 O\n0.141659 0.212142 0.176433 O\n0.664889 0.397382 0.545681 O\n0.611425 0.712142 0.146198 O\n0.411551 0.447544 0.183220 O\n0.603144 0.047656 0.652229 O\n0.937729 0.397382 0.556937 O\n0.954319 0.102618 0.835111 O\n0.699885 0.452344 0.150800 O\n0.316781 0.052456 0.088449 O\n0.859095 0.552456 0.130764 O\n0.630764 0.052456 0.359095 O\n0.943063 0.102618 0.562271 O\n0.646198 0.212142 0.111425 O\n",
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{
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"structure_string": "Na6 Ca2 Al6 Si6 S2 O32\n1.0\n6.436327 -6.416089 0.000000\n6.436327 6.416089 0.000000\n0.040412 0.000000 9.087953\nNa Ca Al Si S O\n6 2 6 6 2 32\ndirect\n0.793685 0.203296 0.205399 Na\n0.203296 0.205399 0.793685 Na\n0.703296 0.293685 0.705399 Na\n0.705399 0.703296 0.293685 Na\n0.293685 0.705399 0.703296 Na\n0.205399 0.793685 0.203296 Na\n0.320126 0.320126 0.320126 Ca\n0.820126 0.820126 0.820126 Ca\n0.997431 0.251437 0.501441 Al\n0.751437 0.497431 0.001441 Al\n0.251437 0.501441 0.997431 Al\n0.001441 0.751437 0.497431 Al\n0.501441 0.997431 0.251437 Al\n0.497431 0.001441 0.751437 Al\n0.249633 0.002233 0.500036 Si\n0.500036 0.249633 0.002233 Si\n0.000036 0.502233 0.749633 Si\n0.002233 0.500036 0.249633 Si\n0.502233 0.749633 0.000036 Si\n0.749633 0.000036 0.502233 Si\n0.994408 0.994408 0.994408 S\n0.494408 0.494408 0.494408 S\n0.350763 0.057940 0.359267 O\n0.653318 0.046870 0.647305 O\n0.087583 0.087583 0.087583 O\n0.898026 0.083665 0.892790 O\n0.848460 0.141187 0.451792 O\n0.153318 0.147305 0.546870 O\n0.546870 0.153318 0.147305 O\n0.447984 0.151129 0.862796 O\n0.359267 0.350763 0.057940 O\n0.641187 0.348460 0.951792 O\n0.057940 0.359267 0.350763 O\n0.947984 0.362796 0.651129 O\n0.583665 0.398026 0.392790 O\n0.398026 0.392790 0.583665 O\n0.862796 0.447984 0.151129 O\n0.141187 0.451792 0.848460 O\n0.147305 0.546870 0.153318 O\n0.859267 0.557940 0.850763 O\n0.392790 0.583665 0.398026 O\n0.587583 0.587583 0.587583 O\n0.951792 0.641187 0.348460 O\n0.046870 0.647305 0.653318 O\n0.647305 0.653318 0.046870 O\n0.362796 0.651129 0.947984 O\n0.451792 0.848460 0.141187 O\n0.557940 0.850763 0.859267 O\n0.850763 0.859267 0.557940 O\n0.151129 0.862796 0.447984 O\n0.892790 0.898026 0.083665 O\n0.083665 0.892790 0.898026 O\n0.651129 0.947984 0.362796 O\n0.348460 0.951792 0.641187 O\n",
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"created_at": "2022-09-04T14:44:15.418058Z",
"structure_string": "Na6 H12 C12 N18 O6\n1.0\n5.151400 -8.922487 0.000000\n5.151400 8.922487 0.000000\n0.000000 0.000000 6.598446\nNa H C N O\n6 12 12 18 6\ndirect\n0.000000 0.593300 0.500000 Na\n0.000000 0.593300 0.000000 Na\n0.406700 0.406700 0.000000 Na\n0.406700 0.406700 0.500000 Na\n0.593300 0.000000 0.000000 Na\n0.593300 0.000000 0.500000 Na\n0.170122 0.813132 0.750000 H\n0.305005 0.781694 0.750000 H\n0.218306 0.523311 0.750000 H\n0.186868 0.356991 0.750000 H\n0.476689 0.694995 0.750000 H\n0.643009 0.829878 0.750000 H\n0.356991 0.186868 0.250000 H\n0.523311 0.218306 0.250000 H\n0.694995 0.476689 0.250000 H\n0.829878 0.643009 0.250000 H\n0.781694 0.305005 0.250000 H\n0.813132 0.170122 0.250000 H\n0.062065 0.914387 0.250000 C\n0.263504 0.877067 0.250000 C\n0.122933 0.386437 0.250000 C\n0.085613 0.147678 0.250000 C\n0.147678 0.085613 0.750000 C\n0.613563 0.736496 0.250000 C\n0.386437 0.122933 0.750000 C\n0.852322 0.937935 0.250000 C\n0.736496 0.613563 0.750000 C\n0.937935 0.852322 0.750000 C\n0.877067 0.263504 0.750000 C\n0.914387 0.062065 0.750000 C\n0.089461 0.935287 0.750000 N\n0.119002 0.819758 0.250000 N\n0.081436 0.474947 0.250000 N\n0.393511 0.918564 0.250000 N\n0.064713 0.154173 0.750000 N\n0.180242 0.299244 0.250000 N\n0.154173 0.064713 0.250000 N\n0.299244 0.180242 0.750000 N\n0.525053 0.606489 0.250000 N\n0.700756 0.880998 0.250000 N\n0.606489 0.525053 0.750000 N\n0.845827 0.910539 0.750000 N\n0.474947 0.081436 0.750000 N\n0.910539 0.845827 0.250000 N\n0.880998 0.700756 0.750000 N\n0.918564 0.393511 0.750000 N\n0.819758 0.119002 0.750000 N\n0.935287 0.089461 0.250000 N\n0.195612 0.730312 0.750000 O\n0.269688 0.465300 0.750000 O\n0.534700 0.804388 0.750000 O\n0.465300 0.269688 0.250000 O\n0.804388 0.534700 0.250000 O\n0.730312 0.195612 0.250000 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Na",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O",
"density": 1.7582885981309422,
"density_atomic": 0.08902477808555233,
"volume": 606.5726998848152,
"volume_molar": 6.764566999777024,
"formula_full": "Na6 H12 C12 N18 O6",
"formula_reduced": "NaH2C2N3O",
"formula_anonymous": "ABC2D2E3",
"energy": -374.23252468,
"energy_per_atom": -6.930231938518518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.61252468,
"band_gap": 3.7863,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008079,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.388000Z",
"spacegroup": 190
}
]
}