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{
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"structure_string": "H40 N8 O40\n1.0\n7.650433 0.000000 0.000000\n0.000000 6.320250 0.000000\n0.000000 0.856768 16.834629\nH N O\n40 8 40\ndirect\n0.343386 0.193991 0.973194 H\n0.140411 0.185747 0.938363 H\n0.149749 0.701931 0.958747 H\n0.310312 0.216791 0.872843 H\n0.352201 0.680998 0.928755 H\n0.198828 0.737933 0.856373 H\n0.426924 0.443479 0.793794 H\n0.268077 0.318185 0.754942 H\n0.062716 0.821784 0.760497 H\n0.768077 0.681815 0.745058 H\n0.267462 0.806684 0.743867 H\n0.926924 0.556521 0.706206 H\n0.767462 0.193316 0.756133 H\n0.562716 0.178216 0.739503 H\n0.810312 0.783209 0.627157 H\n0.698828 0.262067 0.643627 H\n0.640411 0.814253 0.561637 H\n0.843386 0.806009 0.526806 H\n0.852201 0.319002 0.571245 H\n0.649749 0.298069 0.541253 H\n0.350251 0.701931 0.458747 H\n0.147799 0.680998 0.428755 H\n0.156614 0.193991 0.473194 H\n0.359589 0.185747 0.438363 H\n0.301172 0.737933 0.356373 H\n0.189688 0.216791 0.372843 H\n0.437284 0.821784 0.260497 H\n0.232538 0.806684 0.243867 H\n0.073076 0.443479 0.293794 H\n0.732538 0.193316 0.256133 H\n0.231923 0.318185 0.254942 H\n0.937284 0.178216 0.239503 H\n0.731923 0.681815 0.245058 H\n0.573076 0.556521 0.206206 H\n0.801172 0.262067 0.143627 H\n0.647799 0.319002 0.071245 H\n0.689688 0.783209 0.127157 H\n0.850251 0.298069 0.041253 H\n0.859589 0.814253 0.061637 H\n0.656614 0.806009 0.026806 H\n0.850836 0.236648 0.898279 N\n0.655901 0.716333 0.887332 N\n0.350836 0.763352 0.601721 N\n0.155901 0.283667 0.612668 N\n0.844099 0.716333 0.387332 N\n0.649164 0.236648 0.398279 N\n0.344099 0.283667 0.112668 N\n0.149164 0.763352 0.101721 N\n0.954275 0.234289 0.960015 O\n0.270146 0.146373 0.927186 O\n0.690250 0.239228 0.908813 O\n0.551554 0.726842 0.947789 O\n0.225242 0.652063 0.914047 O\n0.814886 0.744812 0.896476 O\n0.920890 0.236135 0.830687 O\n0.369685 0.304438 0.791810 O\n0.590310 0.678131 0.820345 O\n0.178595 0.841455 0.784724 O\n0.869685 0.695562 0.708190 O\n0.678595 0.158545 0.715276 O\n0.420890 0.763865 0.669313 O\n0.090310 0.321869 0.679655 O\n0.190250 0.760772 0.591187 O\n0.770146 0.853627 0.572814 O\n0.314886 0.255188 0.603524 O\n0.454275 0.765711 0.539985 O\n0.725242 0.347937 0.585953 O\n0.051554 0.273158 0.552211 O\n0.948446 0.726842 0.447789 O\n0.274758 0.652063 0.414047 O\n0.545725 0.234289 0.460015 O\n0.685114 0.744812 0.396476 O\n0.229854 0.146373 0.427186 O\n0.809750 0.239228 0.408813 O\n0.909690 0.678131 0.320345 O\n0.579110 0.236135 0.330687 O\n0.321405 0.841455 0.284724 O\n0.130315 0.304438 0.291810 O\n0.821405 0.158545 0.215276 O\n0.409690 0.321869 0.179655 O\n0.630315 0.695562 0.208190 O\n0.079110 0.763865 0.169313 O\n0.185114 0.255188 0.103524 O\n0.774758 0.347937 0.085953 O\n0.448446 0.273158 0.052211 O\n0.309750 0.760772 0.091187 O\n0.729854 0.853627 0.072814 O\n0.045725 0.765711 0.039985 O\n",
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"elements": [
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],
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"density": 1.6163700760349726,
"density_atomic": 0.10810825288356632,
"volume": 813.9989099146472,
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"formula_full": "H40 N8 O40",
"formula_reduced": "H5NO5",
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"energy_uncorrected": -470.3196696,
"band_gap": 3.6226,
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"updated_at": "2021-11-28T01:39:52.129000Z",
"spacegroup": 14
},
{
"id": "mp-1233136",
"created_at": "2022-09-04T14:48:29.863516Z",
"structure_string": "Mg1 Fe3 Co2 Sb1 P6 O24\n1.0\n8.730403 -0.036564 -0.051853\n4.364710 -7.603456 -0.002123\n4.386316 -2.536294 -7.156354\nMg Fe Co Sb P O\n1 3 2 1 6 24\ndirect\n0.132818 0.621607 0.624131 Mg\n0.767813 0.744678 0.743356 Fe\n0.412904 0.862039 0.863057 Fe\n0.953551 0.349333 0.348270 Fe\n0.016723 0.997565 0.992018 Co\n0.530564 0.490501 0.489008 Co\n0.572272 0.142214 0.142807 Sb\n0.260151 0.250343 0.543392 P\n0.260455 0.945501 0.251030 P\n0.261579 0.542479 0.946391 P\n0.757834 0.446766 0.048796 P\n0.758973 0.049158 0.745988 P\n0.759019 0.746586 0.445606 P\n0.086773 0.086576 0.330937 O\n0.086558 0.495814 0.086449 O\n0.087170 0.329814 0.496097 O\n0.233562 0.086862 0.738727 O\n0.443611 0.159332 0.394644 O\n0.311807 0.388666 0.552861 O\n0.236303 0.939891 0.087106 O\n0.311239 0.746430 0.389633 O\n0.587354 0.611115 0.991359 O\n0.314283 0.551134 0.746444 O\n0.773785 0.252211 0.056434 O\n0.587558 0.991752 0.809885 O\n0.443630 0.002129 0.160705 O\n0.236402 0.736318 0.941113 O\n0.734740 0.424049 0.241919 O\n0.442471 0.393170 0.004565 O\n0.737966 0.241264 0.598030 O\n0.773812 0.058064 0.916958 O\n0.736553 0.598969 0.423074 O\n0.587450 0.810639 0.610888 O\n0.775164 0.917695 0.250457 O\n0.933626 0.696590 0.487347 O\n0.933320 0.489064 0.881753 O\n0.933647 0.881808 0.696890 O\n",
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"formula_full": "Mg1 Fe3 Co2 Sb1 P6 O24",
"formula_reduced": "MgFe3Co2Sb(PO4)6",
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{
"id": "mp-1179965",
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"structure_string": "Pd4 S4 N12 O12\n1.0\n7.259733 0.000000 0.000000\n0.000000 8.449026 0.000000\n0.000000 7.269761 12.940879\nPd S N O\n4 4 12 12\ndirect\n0.181746 0.039022 0.007097 Pd\n0.318254 0.039022 0.507097 Pd\n0.818254 0.960978 0.992903 Pd\n0.681746 0.960978 0.492903 Pd\n0.200318 0.343563 0.679359 S\n0.299682 0.343563 0.179359 S\n0.799682 0.656437 0.320641 S\n0.700318 0.656437 0.820641 S\n0.283763 0.922772 0.130454 N\n0.216237 0.922772 0.630454 N\n0.716237 0.077228 0.869546 N\n0.783763 0.077228 0.369546 N\n0.213489 0.276149 0.912392 N\n0.286511 0.276149 0.412392 N\n0.786511 0.723851 0.087608 N\n0.713489 0.723851 0.587608 N\n0.224464 0.931060 0.921948 N\n0.275536 0.931060 0.421948 N\n0.775536 0.068940 0.078052 N\n0.724464 0.068940 0.578052 N\n0.154768 0.520043 0.664677 O\n0.345232 0.520043 0.164677 O\n0.845232 0.479957 0.335323 O\n0.654768 0.479957 0.835323 O\n0.058106 0.211837 0.699993 O\n0.441894 0.211837 0.199993 O\n0.941894 0.788163 0.300007 O\n0.558106 0.788163 0.800007 O\n0.388386 0.299707 0.670365 O\n0.111614 0.299707 0.170365 O\n0.611614 0.700293 0.329635 O\n0.888386 0.700293 0.829635 O\n",
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"formula_full": "Pd4 S4 N12 O12",
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}
]
}