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{
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{
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{
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{
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"structure_string": "Ca18 C18 O54\n1.0\n7.228084 0.000000 0.000000\n3.609929 6.302870 0.000000\n3.461150 2.083528 25.688719\nCa C O\n18 18 54\ndirect\n0.353596 0.346906 0.499930 Ca\n0.646404 0.653094 0.500070 Ca\n0.620488 0.580485 0.666212 Ca\n0.379512 0.419515 0.333788 Ca\n0.923785 0.978743 0.667148 Ca\n0.076215 0.021257 0.332852 Ca\n0.887506 0.888127 0.832602 Ca\n0.112494 0.111873 0.167398 Ca\n0.272249 0.270494 0.666669 Ca\n0.727751 0.729506 0.333331 Ca\n0.581687 0.537333 0.833732 Ca\n0.418313 0.462667 0.166268 Ca\n0.190501 0.232308 0.833398 Ca\n0.809499 0.767692 0.166602 Ca\n0.150899 0.201056 0.998731 Ca\n0.849101 0.798944 0.001269 Ca\n0.000000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.912872 0.615165 0.746384 C\n0.087128 0.384835 0.253616 C\n0.541619 0.244327 0.754425 C\n0.458381 0.755673 0.245575 C\n0.636673 0.933682 0.584552 C\n0.363327 0.066318 0.415448 C\n0.285928 0.873611 0.749299 C\n0.714072 0.126389 0.250701 C\n0.015600 0.302826 0.578045 C\n0.984400 0.697174 0.421955 C\n0.231130 0.531872 0.910919 C\n0.768870 0.468128 0.089081 C\n0.859140 0.145430 0.921178 C\n0.140860 0.854570 0.078822 C\n0.260146 0.679147 0.587863 C\n0.739854 0.320853 0.412137 C\n0.507598 0.103601 0.083773 C\n0.492402 0.896399 0.916227 C\n0.657024 0.037512 0.541260 O\n0.342976 0.962488 0.458740 O\n0.873164 0.250254 0.877663 O\n0.126836 0.749746 0.122337 O\n0.220201 0.972434 0.704078 O\n0.779799 0.027566 0.295922 O\n0.087577 0.862815 0.586002 O\n0.912423 0.137185 0.413998 O\n0.605911 0.226365 0.800161 O\n0.394089 0.773635 0.199839 O\n0.198661 0.292134 0.580617 O\n0.801339 0.707866 0.419383 O\n0.364734 0.603999 0.544256 O\n0.635266 0.396001 0.455744 O\n0.905112 0.295197 0.621027 O\n0.094888 0.704803 0.378973 O\n0.322692 0.577213 0.632668 O\n0.677308 0.422787 0.367332 O\n0.590281 0.825592 0.871496 O\n0.409719 0.174408 0.128504 O\n0.949747 0.320541 0.532556 O\n0.050253 0.679459 0.467444 O\n0.176704 0.546194 0.864177 O\n0.823296 0.453806 0.135823 O\n0.930480 0.543900 0.701796 O\n0.069520 0.456100 0.298204 O\n0.181437 0.950744 0.792864 O\n0.818563 0.049256 0.207136 O\n0.118036 0.514725 0.952219 O\n0.881964 0.485275 0.047781 O\n0.908685 0.795527 0.747539 O\n0.091315 0.204473 0.252461 O\n0.620374 0.999267 0.630068 O\n0.379626 0.000733 0.369932 O\n0.838438 0.215447 0.966177 O\n0.161562 0.784553 0.033823 O\n0.632173 0.758064 0.582806 O\n0.367827 0.241936 0.417194 O\n0.315509 0.076987 0.916580 O\n0.684491 0.923013 0.083420 O\n0.364074 0.244554 0.751341 O\n0.635926 0.755446 0.248659 O\n0.866193 0.964620 0.919264 O\n0.133807 0.035380 0.080736 O\n0.649954 0.261262 0.711937 O\n0.350046 0.738738 0.288063 O\n0.461466 0.692402 0.750431 O\n0.538534 0.307598 0.249569 O\n0.565274 0.792944 0.960433 O\n0.434726 0.207056 0.039567 O\n0.899092 0.512080 0.790072 O\n0.100908 0.487920 0.209928 O\n0.406165 0.534656 0.915872 O\n0.593835 0.465344 0.084128 O\n",
"nsites": 90,
"nelements": 3,
"elements": [
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],
"chemical_system": "C-Ca-O",
"density": 2.5562001250052657,
"density_atomic": 0.0769021568698355,
"volume": 1170.318280569606,
"volume_molar": 7.830912688434822,
"formula_full": "Ca18 C18 O54",
"formula_reduced": "CaCO3",
"formula_anonymous": "ABC3",
"energy": -710.59332996,
"energy_per_atom": -7.895481444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -673.49532996,
"band_gap": 4.9564,
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"total_magnetization": 0.002276,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.584000Z",
"spacegroup": 2
},
{
"id": "mp-1221112",
"created_at": "2022-09-04T14:47:27.784609Z",
"structure_string": "Na4 Ca4 N12\n1.0\n0.000000 4.640529 11.984894\n3.581544 0.000000 11.984894\n3.581544 4.640529 0.000000\nNa Ca N\n4 4 12\ndirect\n0.682048 0.682048 0.817952 Na\n0.432048 0.432048 0.567952 Na\n0.817952 0.817952 0.682048 Na\n0.567952 0.567952 0.432048 Na\n0.173390 0.173390 0.326610 Ca\n0.923390 0.923390 0.076610 Ca\n0.326610 0.326610 0.173390 Ca\n0.076610 0.076610 0.923390 Ca\n0.880433 0.405555 0.115045 N\n0.405555 0.880433 0.598967 N\n0.134955 0.651033 0.369567 N\n0.651033 0.134955 0.844445 N\n0.115045 0.598967 0.880433 N\n0.598967 0.115045 0.405555 N\n0.773984 0.226016 0.226016 N\n0.226016 0.773984 0.773984 N\n0.023984 0.476016 0.476016 N\n0.476016 0.023984 0.023984 N\n0.369567 0.844445 0.134955 N\n0.844445 0.369567 0.651033 N\n",
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"elements": [
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],
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"volume": 398.38407986385585,
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"formula_full": "Na4 Ca4 N12",
"formula_reduced": "NaCaN3",
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"updated_at": "2021-11-28T01:38:08.820000Z",
"spacegroup": 70
}
]
}