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{
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{
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{
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"structure_string": "Na12 Cr4 Si4 C4 O28\n1.0\n0.091164 -0.000068 5.267139\n8.916196 6.646914 0.185854\n-8.916010 6.646669 -0.186029\nNa Cr Si C O\n12 4 4 4 28\ndirect\n0.773907 0.169741 0.080265 Na\n0.773901 0.669726 0.580271 Na\n0.226092 0.830264 0.919732 Na\n0.226097 0.330278 0.419727 Na\n0.261062 0.148354 0.868503 Na\n0.261061 0.648354 0.368507 Na\n0.261059 0.381494 0.101647 Na\n0.261064 0.881494 0.601641 Na\n0.738940 0.618509 0.898351 Na\n0.738938 0.118500 0.398357 Na\n0.738935 0.851650 0.131490 Na\n0.738944 0.351645 0.631492 Na\n0.786362 0.045211 0.704854 Cr\n0.213672 0.954794 0.295141 Cr\n0.786002 0.545234 0.204754 Cr\n0.213932 0.454746 0.795280 Cr\n0.718460 0.335973 0.914024 Si\n0.718425 0.835978 0.414027 Si\n0.281538 0.664027 0.085978 Si\n0.281579 0.164024 0.585970 Si\n0.715107 0.405569 0.344441 C\n0.715073 0.905561 0.844429 C\n0.284897 0.594428 0.655563 C\n0.284926 0.094441 0.155568 C\n0.315973 0.165256 0.084759 O\n0.315997 0.665237 0.584735 O\n0.684031 0.834746 0.915239 O\n0.684007 0.334765 0.415264 O\n0.941324 0.433497 0.316504 O\n0.941335 0.933506 0.816485 O\n0.058673 0.566504 0.683496 O\n0.058669 0.066495 0.183514 O\n0.523096 0.454541 0.295460 O\n0.523138 0.954546 0.795457 O\n0.476907 0.545461 0.704538 O\n0.476866 0.045454 0.204541 O\n0.409667 0.357737 0.892314 O\n0.409630 0.857749 0.392277 O\n0.590336 0.642260 0.107687 O\n0.590375 0.142251 0.607722 O\n0.126226 0.586389 0.163596 O\n0.126233 0.086400 0.663617 O\n0.873766 0.413609 0.836406 O\n0.873775 0.913602 0.336382 O\n0.786348 0.183784 0.869684 O\n0.786335 0.683773 0.369682 O\n0.786342 0.380285 0.066209 O\n0.786371 0.880287 0.566221 O\n0.213655 0.619712 0.933790 O\n0.213635 0.119715 0.433777 O\n0.213656 0.816220 0.130313 O\n0.213665 0.316226 0.630319 O\n",
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{
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"structure_string": "Li8 Fe4 P8 O28\n1.0\n3.353752 6.803421 0.071000\n-7.584832 0.078893 0.070973\n0.044742 -0.072729 11.165633\nLi Fe P O\n8 4 8 28\ndirect\n0.284724 0.715272 0.000004 Li\n0.284740 0.715267 0.499997 Li\n0.715269 0.284725 0.500005 Li\n0.715263 0.284740 0.000001 Li\n0.714373 0.285623 0.249996 Li\n0.714368 0.285642 0.750009 Li\n0.285636 0.714369 0.250002 Li\n0.285622 0.714370 0.750002 Li\n0.306044 0.306052 0.621030 Fe\n0.693931 0.693937 0.378965 Fe\n0.306051 0.306040 0.120978 Fe\n0.693955 0.693939 0.878973 Fe\n0.908778 0.686060 0.127703 P\n0.908784 0.686069 0.627702 P\n0.091222 0.313935 0.372297 P\n0.091226 0.313948 0.872300 P\n0.313945 0.091228 0.372297 P\n0.313929 0.091217 0.872299 P\n0.686053 0.908772 0.127703 P\n0.686062 0.908780 0.627704 P\n0.103916 0.103917 0.373963 O\n0.103908 0.103915 0.873967 O\n0.896086 0.896085 0.126037 O\n0.896088 0.896088 0.626039 O\n0.265277 0.876702 0.374262 O\n0.265269 0.876686 0.874268 O\n0.876689 0.265271 0.374261 O\n0.876697 0.265278 0.874271 O\n0.123313 0.734730 0.125748 O\n0.123315 0.734732 0.625724 O\n0.734722 0.123302 0.125718 O\n0.734727 0.123307 0.625754 O\n0.199237 0.421338 0.256808 O\n0.199230 0.421330 0.756805 O\n0.800753 0.578654 0.243190 O\n0.800801 0.578685 0.743205 O\n0.578677 0.800789 0.243205 O\n0.578651 0.800755 0.743189 O\n0.421336 0.199236 0.256805 O\n0.421331 0.199222 0.756807 O\n0.797634 0.575420 0.015210 O\n0.797610 0.575404 0.515228 O\n0.575393 0.797588 0.015230 O\n0.575424 0.797642 0.515212 O\n0.202370 0.424589 0.484785 O\n0.202391 0.424595 0.984781 O\n0.424588 0.202384 0.484782 O\n0.424592 0.202370 0.984782 O\n",
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{
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{
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{
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"volume": 96.28095333995078,
"volume_molar": 8.283106478859656,
"formula_full": "Er2 C1 N2 O2",
"formula_reduced": "Er2C(NO)2",
"formula_anonymous": "AB2C2D2",
"energy": -62.52147483,
"energy_per_atom": -8.931639261428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.42547482999999,
"band_gap": 4.0097000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.106000Z",
"spacegroup": 164
},
{
"id": "mp-756266",
"created_at": "2022-09-04T14:45:22.998868Z",
"structure_string": "Li8 Cr6 Ga2 O16\n1.0\n2.954728 -5.117755 -0.000230\n4.445234 5.978514 4.878733\n-4.442178 0.847349 4.884277\nLi Cr Ga O\n8 6 2 16\ndirect\n0.000001 0.499900 0.500102 Li\n0.000001 0.999901 0.000103 Li\n0.499997 0.500099 0.499899 Li\n0.499995 0.000100 0.999900 Li\n0.249996 0.250000 0.749997 Li\n0.250000 0.750000 0.250000 Li\n0.749995 0.250000 0.749996 Li\n0.749996 0.750000 0.250000 Li\n0.251262 0.999998 0.500006 Cr\n0.000043 0.250773 0.249337 Cr\n0.999913 0.749231 0.750657 Cr\n0.248735 0.500005 0.999999 Cr\n0.500080 0.750759 0.749346 Cr\n0.499964 0.249237 0.250652 Cr\n0.749291 0.499993 0.999990 Ga\n0.750707 0.000007 0.500006 Ga\n0.636819 0.258812 0.015310 O\n0.637257 0.758799 0.515319 O\n0.862748 0.741190 0.984695 O\n0.863186 0.241199 0.484678 O\n0.137878 0.258026 0.015905 O\n0.136012 0.758013 0.515931 O\n0.363989 0.741977 0.984083 O\n0.362121 0.241978 0.484087 O\n0.387746 0.508878 0.767097 O\n0.388526 0.007272 0.266219 O\n0.111478 0.492739 0.233775 O\n0.112249 0.991111 0.732908 O\n0.611772 0.491116 0.232907 O\n0.615035 0.992721 0.733784 O\n0.884963 0.507270 0.766217 O\n0.888242 0.008899 0.267095 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ga",
"O"
],
"chemical_system": "Cr-Ga-Li-O",
"density": 4.278789725795278,
"density_atomic": 0.10807640022527837,
"volume": 296.0868416536639,
"volume_molar": 5.5721144925693595,
"formula_full": "Li8 Cr6 Ga2 O16",
"formula_reduced": "Li4Cr3GaO8",
"formula_anonymous": "AB3C4D8",
"energy": -234.65339938,
"energy_per_atom": -7.332918730625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.66739938,
"band_gap": 3.0916,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.610000Z",
"spacegroup": 12
}
]
}