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{
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"nelements": 3,
"elements": [
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"N",
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],
"chemical_system": "N-Nd-O",
"density": 2.444414385473768,
"density_atomic": 0.06792483603223116,
"volume": 2414.4335059149794,
"volume_molar": 8.865889285536769,
"formula_full": "Nd8 N48 O108",
"formula_reduced": "Nd2(N4O9)3",
"formula_anonymous": "A2B12C27",
"energy": -1099.04260127,
"energy_per_atom": -6.7014792760365856,
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"is_stable": null,
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"energy_uncorrected": -1024.84660127,
"band_gap": 2.5043,
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"total_magnetization": 23.9999998,
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"updated_at": "2021-11-28T01:38:15.423000Z",
"spacegroup": 213
},
{
"id": "mp-686427",
"created_at": "2022-09-04T14:42:38.892073Z",
"structure_string": "Pu2 Si12 H108 C36 N6\n1.0\n8.196279 -14.196371 0.000000\n8.196279 14.196371 0.000000\n0.000000 0.000000 9.472044\nPu Si H C N\n2 12 108 36 6\ndirect\n0.333333 0.666667 0.303383 Pu\n0.666667 0.333333 0.803383 Pu\n0.170185 0.713904 0.119843 Si\n0.284430 0.830753 0.378196 Si\n0.169247 0.453677 0.378196 Si\n0.286096 0.456281 0.119843 Si\n0.543719 0.829815 0.119843 Si\n0.546323 0.715570 0.378196 Si\n0.456281 0.286096 0.619843 Si\n0.453677 0.169247 0.878196 Si\n0.715570 0.546323 0.878196 Si\n0.829815 0.543719 0.619843 Si\n0.713904 0.170185 0.619843 Si\n0.830753 0.284430 0.878196 Si\n0.007544 0.627874 0.619705 H\n0.035659 0.691637 0.272480 H\n0.136435 0.838592 0.428678 H\n0.120450 0.782299 0.931227 H\n0.162105 0.862977 0.073674 H\n0.038475 0.584967 0.261274 H\n0.144027 0.757152 0.543902 H\n0.217204 0.880298 0.570944 H\n0.243483 0.856088 0.956943 H\n0.008890 0.380295 0.879881 H\n0.038641 0.453611 0.239008 H\n0.124262 0.620451 0.905561 H\n0.308990 0.965582 0.227017 H\n0.034418 0.343408 0.227017 H\n0.125734 0.502841 0.591252 H\n0.171679 0.602651 0.481994 H\n0.371406 0.991110 0.879881 H\n0.172875 0.570294 0.020519 H\n0.248303 0.674442 0.923395 H\n0.414969 0.961359 0.239008 H\n0.377107 0.874266 0.591252 H\n0.325934 0.751659 0.579404 H\n0.248341 0.574274 0.579404 H\n0.119702 0.336906 0.570944 H\n0.143912 0.387395 0.956943 H\n0.397420 0.827125 0.020519 H\n0.137023 0.299128 0.073674 H\n0.161408 0.297842 0.428678 H\n0.430972 0.828321 0.481994 H\n0.242848 0.386875 0.543902 H\n0.217701 0.338151 0.931227 H\n0.325558 0.573861 0.923395 H\n0.426139 0.751697 0.923395 H\n0.496190 0.875738 0.905561 H\n0.546492 0.961525 0.261274 H\n0.425726 0.674066 0.579404 H\n0.397349 0.569028 0.481994 H\n0.620330 0.992456 0.619705 H\n0.429706 0.602580 0.020519 H\n0.379549 0.503810 0.905561 H\n0.308363 0.344022 0.272480 H\n0.655978 0.964341 0.272480 H\n0.497159 0.622893 0.591252 H\n0.415033 0.453508 0.261274 H\n0.372126 0.379670 0.619705 H\n0.379670 0.372126 0.119705 H\n0.613125 0.855973 0.543902 H\n0.344022 0.308363 0.772480 H\n0.661849 0.879550 0.931227 H\n0.297842 0.161408 0.928678 H\n0.338151 0.217701 0.431227 H\n0.612605 0.756517 0.956943 H\n0.299128 0.137023 0.573674 H\n0.453508 0.415033 0.761274 H\n0.546389 0.585031 0.239008 H\n0.702158 0.863565 0.428678 H\n0.386875 0.242848 0.043902 H\n0.663094 0.782796 0.570944 H\n0.700872 0.837895 0.073674 H\n0.336906 0.119702 0.070944 H\n0.656592 0.691010 0.227017 H\n0.387395 0.143912 0.456943 H\n0.619705 0.628594 0.879881 H\n0.628594 0.619705 0.379881 H\n0.585031 0.546389 0.739008 H\n0.503810 0.379549 0.405561 H\n0.343408 0.034418 0.727017 H\n0.691010 0.656592 0.727017 H\n0.622893 0.497159 0.091252 H\n0.569028 0.397349 0.981994 H\n0.380295 0.008890 0.379881 H\n0.602580 0.429706 0.520519 H\n0.573861 0.325558 0.423395 H\n0.453611 0.038641 0.739008 H\n0.502841 0.125734 0.091252 H\n0.574274 0.248341 0.079404 H\n0.674066 0.425726 0.079404 H\n0.782796 0.663094 0.070944 H\n0.756517 0.612605 0.456943 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C\n0.181437 0.637045 0.981343 C\n0.353858 0.952773 0.299535 C\n0.183149 0.545034 0.516474 C\n0.361886 0.816851 0.516474 C\n0.174934 0.360371 0.489080 C\n0.185568 0.361510 0.012522 C\n0.455608 0.818563 0.981343 C\n0.362955 0.544392 0.981343 C\n0.598162 0.951749 0.200568 C\n0.454966 0.638114 0.516474 C\n0.353586 0.401838 0.200568 C\n0.401838 0.353586 0.700568 C\n0.638490 0.824058 0.012522 C\n0.639629 0.814563 0.489080 C\n0.361510 0.185568 0.512522 C\n0.360371 0.174934 0.989080 C\n0.598915 0.646142 0.299535 C\n0.646142 0.598915 0.799535 C\n0.544392 0.362955 0.481343 C\n0.401085 0.047227 0.799535 C\n0.638114 0.454966 0.016474 C\n0.545034 0.183149 0.016474 C\n0.814563 0.639629 0.989080 C\n0.824058 0.638490 0.512522 C\n0.637045 0.181437 0.481343 C\n0.818563 0.455608 0.481343 C\n0.646414 0.048251 0.700568 C\n0.816851 0.361886 0.016474 C\n0.951749 0.598162 0.700568 C\n0.814432 0.175942 0.512522 C\n0.825066 0.185437 0.989080 C\n0.952773 0.353858 0.799535 C\n0.254293 0.744534 0.250987 N\n0.255466 0.509759 0.250987 N\n0.490241 0.745707 0.250987 N\n0.509759 0.255466 0.750987 N\n0.745707 0.490241 0.750987 N\n0.744534 0.254293 0.750987 N\n",
"nsites": 164,
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"elements": [
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"H",
"C",
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],
"chemical_system": "C-H-N-Pu-Si",
"density": 1.0925513031037617,
"density_atomic": 0.07440053729257252,
"volume": 2204.285156639215,
"volume_molar": 8.094216761256098,
"formula_full": "Pu2 Si12 H108 C36 N6",
"formula_reduced": "PuSi6H54(C6N)3",
"formula_anonymous": "AB3C6D18E54",
"energy": -886.3210871,
"energy_per_atom": -5.404396872560976,
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"energy_uncorrected": -884.1550871,
"band_gap": 3.5219,
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"total_magnetization": 9.9867064,
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"updated_at": "2021-11-28T01:35:52.245000Z",
"spacegroup": 159
},
{
"id": "mp-679958",
"created_at": "2022-09-04T14:46:20.234350Z",
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"updated_at": "2021-11-28T01:35:49.226000Z",
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},
{
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"created_at": "2022-09-04T14:44:02.033732Z",
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"updated_at": "2021-11-28T01:36:20.514000Z",
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}
]
}