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{
"id": "mp-22706",
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{
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{
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"structure_string": "Li14 Mn10 O24\n1.0\n5.401004 0.066796 -2.212679\n2.621002 5.021929 6.504322\n2.810461 -5.467844 6.843258\nLi Mn O\n14 10 24\ndirect\n0.500137 0.333331 0.999997 Li\n0.999875 0.833316 0.499994 Li\n0.744080 0.580519 0.751599 Li\n0.255873 0.086192 0.248361 Li\n0.256093 0.579510 0.753786 Li\n0.743881 0.087162 0.246257 Li\n0.253245 0.417714 0.243593 Li\n0.747246 0.918752 0.747106 Li\n0.746881 0.248982 0.756365 Li\n0.252727 0.747888 0.252857 Li\n0.494263 0.661612 0.003224 Li\n0.996840 0.173858 0.478393 Li\n0.003156 0.492852 0.521527 Li\n0.505691 0.004980 0.996893 Li\n0.499835 0.833297 0.499974 Mn\n0.000112 0.333397 0.999974 Mn\n0.498932 0.497769 0.509312 Mn\n0.998536 0.997482 0.007922 Mn\n0.001442 0.669307 0.992084 Mn\n0.501015 0.168707 0.490695 Mn\n0.255540 0.250592 0.756204 Mn\n0.746747 0.752708 0.249981 Mn\n0.744575 0.416029 0.243812 Mn\n0.253271 0.913829 0.750266 Mn\n0.986415 0.269074 0.223513 O\n0.489705 0.766907 0.723572 O\n0.013727 0.397650 0.776486 O\n0.510173 0.899732 0.276410 O\n0.227377 0.828927 0.007282 O\n0.734504 0.335044 0.501731 O\n0.772708 0.837824 0.992726 O\n0.265501 0.331564 0.498218 O\n0.221923 0.502537 0.000873 O\n0.727210 0.999764 0.500979 O\n0.778212 0.164239 0.999106 O\n0.272665 0.666850 0.498972 O\n0.976623 0.593654 0.221480 O\n0.478448 0.079620 0.754484 O\n0.521590 0.587019 0.245449 O\n0.023481 0.073074 0.778512 O\n0.224122 0.160464 0.014609 O\n0.733364 0.668187 0.507959 O\n0.776051 0.506283 0.985381 O\n0.266267 0.998433 0.492039 O\n0.488373 0.403699 0.755711 O\n0.984847 0.915737 0.226763 O\n0.015045 0.750968 0.773234 O\n0.511678 0.262964 0.244333 O\n",
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{
"id": "mp-1105241",
"created_at": "2022-09-04T14:41:25.857119Z",
"structure_string": "Mn7 Cd1 O12\n1.0\n-3.753539 3.753539 3.753539\n3.753539 -3.753539 3.753539\n3.753539 3.753539 -3.753539\nMn Cd O\n7 1 12\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cd\n0.179338 0.869969 0.690631 O\n0.820662 0.130031 0.309369 O\n0.820662 0.511294 0.690631 O\n0.179338 0.488706 0.309369 O\n0.869969 0.690631 0.179338 O\n0.130031 0.309369 0.820662 O\n0.511294 0.690631 0.820662 O\n0.488706 0.309369 0.179338 O\n0.690631 0.179338 0.869969 O\n0.309369 0.820662 0.130031 O\n0.690631 0.820662 0.511294 O\n0.309369 0.179338 0.488706 O\n",
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"formula_full": "Mn7 Cd1 O12",
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{
"id": "mp-754556",
"created_at": "2022-09-04T14:41:25.796573Z",
"structure_string": "Nb6 N10\n1.0\n1.959983 -5.207595 0.000000\n1.959983 5.207595 0.000000\n0.000000 0.000000 10.401358\nNb N\n6 10\ndirect\n0.869815 0.130185 0.940834 Nb\n0.869815 0.130185 0.559166 Nb\n0.795460 0.204540 0.250000 Nb\n0.204540 0.795460 0.750000 Nb\n0.130185 0.869815 0.059166 Nb\n0.130185 0.869815 0.440834 Nb\n0.690110 0.309890 0.425936 N\n0.952528 0.047472 0.120424 N\n0.952528 0.047472 0.379576 N\n0.690110 0.309890 0.074064 N\n0.765564 0.234436 0.750000 N\n0.047472 0.952528 0.879576 N\n0.309890 0.690110 0.574064 N\n0.309890 0.690110 0.925936 N\n0.234436 0.765564 0.250000 N\n0.047472 0.952528 0.620424 N\n",
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"formula_full": "Nb6 N10",
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{
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{
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"id": "mp-558217",
"created_at": "2022-09-04T14:41:25.843678Z",
"structure_string": "Cs2 Ag2 N4 O12\n1.0\n2.880938 10.423989 0.000000\n-2.880938 10.423989 0.000000\n0.000000 0.321234 5.582479\nCs Ag N O\n2 2 4 12\ndirect\n0.590346 0.590346 0.730283 Cs\n0.409654 0.409654 0.269717 Cs\n0.179686 0.179686 0.188246 Ag\n0.820314 0.820314 0.811754 Ag\n0.240328 0.240328 0.680772 N\n0.759672 0.759672 0.319228 N\n0.039928 0.039928 0.239856 N\n0.960072 0.960072 0.760144 N\n0.721363 0.721363 0.151018 O\n0.819929 0.819929 0.272524 O\n0.880361 0.262203 0.231410 O\n0.020111 0.020111 0.744131 O\n0.119639 0.737797 0.768590 O\n0.737797 0.119639 0.768590 O\n0.278637 0.278637 0.848982 O\n0.262203 0.880361 0.231410 O\n0.979889 0.979889 0.255869 O\n0.180071 0.180071 0.727476 O\n0.262624 0.262624 0.463521 O\n0.737376 0.737376 0.536479 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Cs",
"Ag",
"N",
"O"
],
"chemical_system": "Ag-Cs-N-O",
"density": 3.613177288325302,
"density_atomic": 0.059649257978441596,
"volume": 335.2933578357067,
"volume_molar": 10.095918983898374,
"formula_full": "Cs2 Ag2 N4 O12",
"formula_reduced": "CsAg(NO3)2",
"formula_anonymous": "ABC2D6",
"energy": -121.4305008,
"energy_per_atom": -6.07152504,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.1865008,
"band_gap": 2.6458000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012563,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.045000Z",
"spacegroup": 12
}
]
}