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"structure_string": "Cr16 Bi4 N4 O56\n1.0\n17.347340 0.000000 0.000000\n0.000000 8.516262 0.000000\n0.000000 0.235701 8.907604\nCr Bi N O\n16 4 4 56\ndirect\n0.316045 0.583466 0.790061 Cr\n0.816045 0.916534 0.209939 Cr\n0.683955 0.416534 0.209939 Cr\n0.183955 0.083466 0.790061 Cr\n0.447728 0.869406 0.736185 Cr\n0.947728 0.630594 0.263815 Cr\n0.552272 0.130594 0.263815 Cr\n0.052272 0.369406 0.736185 Cr\n0.795900 0.666112 0.766262 Cr\n0.295900 0.833888 0.233738 Cr\n0.204100 0.333888 0.233738 Cr\n0.704100 0.166112 0.766262 Cr\n0.941574 0.911496 0.795664 Cr\n0.441574 0.588504 0.204336 Cr\n0.058426 0.088504 0.204336 Cr\n0.558426 0.411496 0.795664 Cr\n0.625306 0.791321 0.005968 Bi\n0.125306 0.708679 0.994032 Bi\n0.374694 0.208679 0.994032 Bi\n0.874694 0.291321 0.005968 Bi\n0.124510 0.748455 0.500848 N\n0.624510 0.751545 0.499152 N\n0.875490 0.251545 0.499152 N\n0.375490 0.248455 0.500848 N\n0.745760 0.367688 0.077442 O\n0.245760 0.132312 0.922558 O\n0.254240 0.632312 0.922558 O\n0.754240 0.867688 0.077442 O\n0.496931 0.725507 0.125999 O\n0.996931 0.774493 0.874001 O\n0.503069 0.274493 0.874001 O\n0.003069 0.225507 0.125999 O\n0.898889 0.798357 0.189640 O\n0.398889 0.701643 0.810360 O\n0.101111 0.201643 0.810360 O\n0.601111 0.298357 0.189640 O\n0.601196 0.969999 0.218383 O\n0.101196 0.530001 0.781617 O\n0.398804 0.030001 0.781617 O\n0.898804 0.469999 0.218383 O\n0.536296 0.867481 0.807086 O\n0.036296 0.632519 0.192914 O\n0.463704 0.132519 0.192914 O\n0.963704 0.367481 0.807086 O\n0.355341 0.669067 0.276051 O\n0.855341 0.830933 0.723949 O\n0.644659 0.330933 0.723949 O\n0.144659 0.169067 0.276051 O\n0.582371 0.541528 0.924933 O\n0.082371 0.958472 0.075067 O\n0.417629 0.458472 0.075067 O\n0.917629 0.041528 0.924933 O\n0.705239 0.724357 0.806770 O\n0.205239 0.775643 0.193230 O\n0.294761 0.275643 0.193230 O\n0.794761 0.224357 0.806770 O\n0.792300 0.560880 0.620821 O\n0.292300 0.939120 0.379179 O\n0.207700 0.439120 0.379179 O\n0.707700 0.060880 0.620821 O\n0.665417 0.063869 0.905735 O\n0.165417 0.436131 0.094265 O\n0.334583 0.936131 0.094265 O\n0.834583 0.563869 0.905735 O\n0.660244 0.608190 0.195508 O\n0.160244 0.891810 0.804492 O\n0.339756 0.391810 0.804492 O\n0.839756 0.108190 0.195508 O\n0.778404 0.882269 0.370288 O\n0.278404 0.617731 0.629712 O\n0.221596 0.117731 0.629712 O\n0.721596 0.382269 0.370288 O\n0.548335 0.138530 0.442914 O\n0.048335 0.361470 0.557086 O\n0.451665 0.861470 0.557086 O\n0.951665 0.638530 0.442914 O\n0.486005 0.501689 0.340411 O\n0.986005 0.998311 0.659589 O\n0.513995 0.498311 0.659589 O\n0.013995 0.001689 0.340411 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"N",
"O"
],
"chemical_system": "Bi-Cr-N-O",
"density": 3.305849784663094,
"density_atomic": 0.060792104903426535,
"volume": 1315.9603558239487,
"volume_molar": 9.906123121689381,
"formula_full": "Cr16 Bi4 N4 O56",
"formula_reduced": "Cr4BiNO14",
"formula_anonymous": "ABC4D14",
"energy": -574.32421619,
"energy_per_atom": -7.179052702375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -503.86821619,
"band_gap": 0.0065999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.319000Z",
"spacegroup": 14
},
{
"id": "mp-18132",
"created_at": "2022-09-04T14:41:04.883399Z",
"structure_string": "K16 Sn4 Se16\n1.0\n8.388563 0.000000 0.000000\n0.000000 10.455526 0.000000\n0.000000 0.000000 15.004814\nK Sn Se\n16 4 16\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.984240 0.750000 0.423904 K\n0.484240 0.250000 0.076096 K\n0.015760 0.250000 0.576096 K\n0.515760 0.750000 0.923904 K\n0.843206 0.049655 0.271629 K\n0.343206 0.950345 0.228371 K\n0.156794 0.549655 0.728371 K\n0.656794 0.450345 0.771629 K\n0.156794 0.950345 0.728371 K\n0.656794 0.049655 0.771629 K\n0.843206 0.450345 0.271629 K\n0.343206 0.549655 0.228371 K\n0.759956 0.750000 0.665818 Sn\n0.240044 0.250000 0.334182 Sn\n0.740044 0.750000 0.165818 Sn\n0.259956 0.250000 0.834182 Sn\n0.953493 0.250000 0.826910 Se\n0.546507 0.250000 0.326910 Se\n0.453493 0.750000 0.673090 Se\n0.046507 0.750000 0.173090 Se\n0.644203 0.550169 0.084725 Se\n0.144203 0.449831 0.415275 Se\n0.355797 0.050169 0.915275 Se\n0.855797 0.949831 0.584725 Se\n0.355797 0.449831 0.915275 Se\n0.855797 0.550169 0.584725 Se\n0.644203 0.949831 0.084725 Se\n0.144203 0.050169 0.415275 Se\n0.622403 0.750000 0.325191 Se\n0.122403 0.250000 0.174809 Se\n0.377597 0.250000 0.674809 Se\n0.877597 0.750000 0.825191 Se\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Sn",
"Se"
],
"chemical_system": "K-Se-Sn",
"density": 2.982570755562332,
"density_atomic": 0.027355107615379477,
"volume": 1316.0247989578454,
"volume_molar": 22.014684952707906,
"formula_full": "K16 Sn4 Se16",
"formula_reduced": "K4SnSe4",
"formula_anonymous": "AB4C4",
"energy": -134.3249831,
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"total_magnetization": 0.0007784,
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"updated_at": "2021-11-28T01:35:09.217000Z",
"spacegroup": 62
}
]
}