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{
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{
"id": "mp-1192355",
"created_at": "2022-09-04T14:44:25.800181Z",
"structure_string": "Ce2 Mn3 Cu9 P7\n1.0\n4.744192 -8.217181 0.000000\n4.744192 8.217181 0.000000\n0.000000 0.000000 3.803110\nCe Mn Cu P\n2 3 9 7\ndirect\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.500000 Ce\n0.883981 0.460099 0.500000 Mn\n0.539901 0.423882 0.500000 Mn\n0.576118 0.116019 0.500000 Mn\n0.089481 0.706972 0.000000 Cu\n0.293028 0.382508 0.000000 Cu\n0.617492 0.910519 0.000000 Cu\n0.827811 0.216573 0.000000 Cu\n0.783427 0.611238 0.000000 Cu\n0.388762 0.172189 0.000000 Cu\n0.049993 0.290759 0.500000 Cu\n0.709241 0.759234 0.500000 Cu\n0.240766 0.950007 0.500000 Cu\n0.082764 0.456494 0.000000 P\n0.543506 0.626270 0.000000 P\n0.373730 0.917236 0.000000 P\n0.786004 0.040248 0.500000 P\n0.959752 0.745755 0.500000 P\n0.254245 0.213996 0.500000 P\n0.666667 0.333333 0.000000 P\n",
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"formula_full": "Ce2 Mn3 Cu9 P7",
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{
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{
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{
"id": "mp-1180130",
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"structure_string": "Na4 Zr4 P8 O36\n1.0\n5.526162 0.000000 0.000000\n0.000000 9.168387 0.000000\n0.000000 1.119501 15.680414\nNa Zr P O\n4 4 8 36\ndirect\n0.299768 0.595295 0.834931 Na\n0.799768 0.404705 0.665069 Na\n0.700232 0.404705 0.165069 Na\n0.200232 0.595295 0.334931 Na\n0.748670 0.750505 0.480311 Zr\n0.248670 0.249495 0.019689 Zr\n0.251330 0.249495 0.519689 Zr\n0.751330 0.750505 0.980311 Zr\n0.746144 0.063534 0.604590 P\n0.246144 0.936466 0.895410 P\n0.253856 0.936466 0.395410 P\n0.753856 0.063534 0.104590 P\n0.246396 0.598448 0.603462 P\n0.746396 0.401552 0.896538 P\n0.753604 0.401552 0.396538 P\n0.253604 0.598448 0.103462 P\n0.751935 0.952431 0.537812 O\n0.251935 0.047569 0.962188 O\n0.248065 0.047569 0.462188 O\n0.748065 0.952431 0.037812 O\n0.961042 0.168407 0.603180 O\n0.461042 0.831593 0.896820 O\n0.038958 0.831593 0.396820 O\n0.538958 0.168407 0.103180 O\n0.509210 0.148179 0.608782 O\n0.009210 0.851821 0.891218 O\n0.490790 0.851821 0.391218 O\n0.990790 0.148179 0.108782 O\n0.008322 0.665643 0.563467 O\n0.508322 0.334357 0.936533 O\n0.991678 0.334357 0.436533 O\n0.491678 0.665643 0.063467 O\n0.775509 0.570193 0.408104 O\n0.275509 0.429807 0.091896 O\n0.224491 0.429807 0.591896 O\n0.724491 0.570193 0.908104 O\n0.463183 0.655986 0.546346 O\n0.963183 0.344014 0.953654 O\n0.536817 0.344014 0.453654 O\n0.036817 0.655986 0.046346 O\n0.779868 0.970589 0.701481 O\n0.279868 0.029411 0.798519 O\n0.220132 0.029411 0.298519 O\n0.720132 0.970589 0.201481 O\n0.775865 0.374616 0.804647 O\n0.275865 0.625384 0.695353 O\n0.224135 0.625384 0.195353 O\n0.724135 0.374616 0.304647 O\n0.709873 0.829639 0.701300 O\n0.209873 0.170361 0.798700 O\n0.290127 0.170361 0.298700 O\n0.790127 0.829639 0.201300 O\n",
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{
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{
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{
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{
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"energy_uncorrected": -151.33291931,
"band_gap": 0.4429999999999996,
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"updated_at": "2021-11-28T01:36:38.748000Z",
"spacegroup": 173
},
{
"id": "mp-854023",
"created_at": "2022-09-04T14:44:25.835141Z",
"structure_string": "Ti16 N16 O8\n1.0\n8.215639 0.000000 0.000000\n-2.718101 7.756751 0.000000\n-2.737942 -3.882808 6.717709\nTi N O\n16 16 8\ndirect\n0.700205 0.162165 0.042433 Ti\n0.989678 0.989003 0.000405 Ti\n0.489036 0.994486 0.498696 Ti\n0.514021 0.508092 0.988400 Ti\n0.055303 0.805601 0.242909 Ti\n0.451062 0.701018 0.751262 Ti\n0.322724 0.023084 0.714199 Ti\n0.349685 0.563718 0.204006 Ti\n0.192786 0.157192 0.549573 Ti\n0.784411 0.827874 0.462798 Ti\n0.673046 0.468067 0.785481 Ti\n0.672619 0.955417 0.297121 Ti\n0.991880 0.480788 0.512121 Ti\n0.544988 0.295809 0.249935 Ti\n0.965185 0.214427 0.745683 Ti\n0.293907 0.834106 0.951532 Ti\n0.214875 0.675648 0.274581 N\n0.997303 0.035683 0.227469 N\n0.491964 0.502243 0.273198 N\n0.178743 0.688887 0.773893 N\n0.511114 0.501508 0.723938 N\n0.248966 0.475230 0.487800 N\n0.559638 0.285563 0.990360 N\n0.826218 0.316599 0.224919 N\n0.034839 0.809568 0.958532 N\n0.997884 0.955447 0.775871 N\n0.409938 0.675401 0.551925 N\n0.689071 0.743827 0.767570 N\n0.543668 0.991790 0.733844 N\n0.827123 0.061620 0.950391 N\n0.185817 0.911208 0.540185 N\n0.778915 0.319401 0.727359 N\n0.816494 0.087720 0.459691 O\n0.169084 0.937834 0.054545 O\n0.462673 0.015056 0.262920 O\n0.297650 0.250916 0.239345 O\n0.596560 0.328825 0.448565 O\n0.968845 0.197498 0.039676 O\n0.760841 0.536372 0.505139 O\n0.441244 0.715308 0.011731 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ti",
"N",
"O"
],
"chemical_system": "N-O-Ti",
"density": 4.3364922164143795,
"density_atomic": 0.09343672463668774,
"volume": 428.0971979222619,
"volume_molar": 6.445153962123602,
"formula_full": "Ti16 N16 O8",
"formula_reduced": "Ti2N2O",
"formula_anonymous": "AB2C2",
"energy": -240.68067626,
"energy_per_atom": -6.0170169065,
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"formation_energy": null,
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"band_gap": 0.0,
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"total_magnetization": 1.9968658,
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"updated_at": "2021-11-28T01:36:33.587000Z",
"spacegroup": 1
}
]
}