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"updated_at": "2021-11-28T01:35:59.846000Z",
"spacegroup": 2
},
{
"id": "mp-557217",
"created_at": "2022-09-04T14:42:48.564201Z",
"structure_string": "Cr8 P4 I4 O16\n1.0\n6.430801 -0.000020 0.000016\n-0.000024 6.320220 -1.633830\n0.000032 -0.007447 12.792639\nCr P I O\n8 4 4 16\ndirect\n0.350686 0.062555 0.603225 Cr\n0.850682 0.437404 0.896752 Cr\n0.012312 0.304377 0.392859 Cr\n0.512289 0.195606 0.107125 Cr\n0.149339 0.562718 0.103225 Cr\n0.649266 0.937309 0.396767 Cr\n0.987704 0.695686 0.607123 Cr\n0.487675 0.804319 0.892863 Cr\n0.368789 0.304871 0.877866 P\n0.868786 0.195135 0.622142 P\n0.131230 0.804848 0.377849 P\n0.631231 0.695160 0.122150 P\n0.529992 0.339581 0.340195 I\n0.470000 0.660405 0.659802 I\n0.029991 0.160415 0.159808 I\n0.969998 0.839591 0.840202 I\n0.173915 0.705359 0.260949 O\n0.673905 0.794656 0.239062 O\n0.826093 0.294651 0.739048 O\n0.326086 0.205354 0.760956 O\n0.334387 0.903298 0.438474 O\n0.665631 0.096678 0.561520 O\n0.834386 0.596708 0.061532 O\n0.165635 0.403312 0.938494 O\n0.530975 0.490061 0.891475 O\n0.969036 0.990032 0.391467 O\n0.469041 0.509974 0.108539 O\n0.030971 0.009944 0.608532 O\n0.963492 0.361549 0.563790 O\n0.036494 0.638424 0.436192 O\n0.536497 0.861567 0.063803 O\n0.463487 0.138454 0.936214 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"P",
"I",
"O"
],
"chemical_system": "Cr-I-O-P",
"density": 4.163502173280652,
"density_atomic": 0.06155423346522499,
"volume": 519.8667613670857,
"volume_molar": 9.783471291868501,
"formula_full": "Cr8 P4 I4 O16",
"formula_reduced": "Cr2PIO4",
"formula_anonymous": "ABC2D4",
"energy": -252.90653177,
"energy_per_atom": -7.9033291178125,
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"energy_uncorrected": -224.40653177,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.738000Z",
"spacegroup": 14
},
{
"id": "mp-721633",
"created_at": "2022-09-04T14:42:58.837544Z",
"structure_string": "Sb2 N4 F10\n1.0\n7.549294 3.212500 0.000000\n-7.549294 3.212500 0.000000\n0.000000 0.087704 6.835508\nSb N F\n2 4 10\ndirect\n0.875263 0.124737 0.750000 Sb\n0.124737 0.875263 0.250000 Sb\n0.441723 0.558277 0.250000 N\n0.558277 0.441723 0.750000 N\n0.244128 0.755872 0.750000 N\n0.755872 0.244128 0.250000 N\n0.750626 0.249374 0.750000 F\n0.249374 0.750626 0.250000 F\n0.133784 0.332543 0.587764 F\n0.667457 0.866216 0.912236 F\n0.866216 0.667457 0.412236 F\n0.332543 0.133784 0.087764 F\n0.071297 0.262872 0.967396 F\n0.737128 0.928703 0.532604 F\n0.928703 0.737128 0.032604 F\n0.262872 0.071297 0.467396 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"N",
"F"
],
"chemical_system": "F-N-Sb",
"density": 2.451765224188215,
"density_atomic": 0.04825804408785205,
"volume": 331.5509424889365,
"volume_molar": 12.479040279869004,
"formula_full": "Sb2 N4 F10",
"formula_reduced": "SbN2F5",
"formula_anonymous": "AB2C5",
"energy": -69.86454112,
"energy_per_atom": -4.36653382,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -65.24454112,
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"updated_at": "2021-11-28T01:36:00.457000Z",
"spacegroup": 15
}
]
}