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"updated_at": "2021-11-28T01:37:40.302000Z",
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{
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"created_at": "2022-09-04T14:48:13.196280Z",
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{
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.9365521476852456,
"density_atomic": 0.08002251811190383,
"volume": 1849.4794151945603,
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"formula_full": "Ca32 Mn32 O84",
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"updated_at": "2021-11-28T01:36:07.868000Z",
"spacegroup": 1
},
{
"id": "mp-556257",
"created_at": "2022-09-04T14:41:03.655300Z",
"structure_string": "Si48 O96\n1.0\n0.000000 11.004041 11.004041\n11.004041 0.000000 11.004041\n11.004041 11.004041 0.000000\nSi O\n48 96\ndirect\n0.505343 0.330381 0.864474 Si\n0.669619 0.135526 0.494657 Si\n0.005343 0.364474 0.830381 Si\n0.994657 0.700198 0.635526 Si\n0.635526 0.700198 0.169619 Si\n0.200198 0.494657 0.135526 Si\n0.799802 0.864474 0.330381 Si\n0.669619 0.494657 0.200198 Si\n0.135526 0.200198 0.494657 Si\n0.830381 0.364474 0.299802 Si\n0.864474 0.505343 0.330381 Si\n0.830381 0.005343 0.364474 Si\n0.299802 0.830381 0.364474 Si\n0.505343 0.864474 0.799802 Si\n0.169619 0.635526 0.700198 Si\n0.299802 0.005343 0.830381 Si\n0.135526 0.494657 0.669619 Si\n0.864474 0.330381 0.799802 Si\n0.700198 0.635526 0.994657 Si\n0.799802 0.330381 0.505343 Si\n0.994657 0.169619 0.700198 Si\n0.005343 0.299802 0.364474 Si\n0.669619 0.200198 0.135526 Si\n0.364474 0.830381 0.005343 Si\n0.799802 0.505343 0.864474 Si\n0.135526 0.669619 0.200198 Si\n0.830381 0.299802 0.005343 Si\n0.330381 0.505343 0.799802 Si\n0.635526 0.169619 0.994657 Si\n0.169619 0.700198 0.994657 Si\n0.700198 0.169619 0.635526 Si\n0.994657 0.635526 0.169619 Si\n0.700198 0.994657 0.169619 Si\n0.200198 0.669619 0.494657 Si\n0.330381 0.799802 0.864474 Si\n0.169619 0.994657 0.635526 Si\n0.364474 0.299802 0.830381 Si\n0.494657 0.135526 0.200198 Si\n0.494657 0.200198 0.669619 Si\n0.299802 0.364474 0.005343 Si\n0.505343 0.799802 0.330381 Si\n0.494657 0.669619 0.135526 Si\n0.005343 0.830381 0.299802 Si\n0.864474 0.799802 0.505343 Si\n0.200198 0.135526 0.669619 Si\n0.330381 0.864474 0.505343 Si\n0.635526 0.994657 0.700198 Si\n0.364474 0.005343 0.299802 Si\n0.519778 0.743471 0.160134 O\n0.123575 0.376425 0.750000 O\n0.076617 0.160134 0.743471 O\n0.480222 0.839866 0.923383 O\n0.250000 0.123575 0.750000 O\n0.576617 0.019778 0.243471 O\n0.123575 0.250000 0.376425 O\n0.423383 0.339866 0.980222 O\n0.839866 0.256529 0.923383 O\n0.923383 0.480222 0.839866 O\n0.876425 0.750000 0.623575 O\n0.756529 0.980222 0.339866 O\n0.750000 0.123575 0.376425 O\n0.423383 0.980222 0.756529 O\n0.250000 0.876425 0.623575 O\n0.209909 0.209909 0.540091 O\n0.660134 0.243471 0.019778 O\n0.959909 0.290091 0.290091 O\n0.040091 0.709909 0.709909 O\n0.209909 0.540091 0.540091 O\n0.290091 0.959909 0.290091 O\n0.243471 0.576617 0.019778 O\n0.243471 0.019778 0.660134 O\n0.959909 0.959909 0.290091 O\n0.290091 0.959909 0.959909 O\n0.459909 0.790091 0.459909 O\n0.980222 0.339866 0.756529 O\n0.459909 0.790091 0.790091 O\n0.750000 0.623575 0.876425 O\n0.876425 0.623575 0.250000 O\n0.750000 0.250000 0.123575 O\n0.790091 0.790091 0.459909 O\n0.376425 0.250000 0.750000 O\n0.980222 0.423383 0.339866 O\n0.519778 0.076617 0.743471 O\n0.959909 0.290091 0.959909 O\n0.743471 0.519778 0.076617 O\n0.076617 0.743471 0.519778 O\n0.209909 0.540091 0.209909 O\n0.660134 0.576617 0.243471 O\n0.623575 0.250000 0.876425 O\n0.980222 0.756529 0.423383 O\n0.790091 0.459909 0.790091 O\n0.750000 0.250000 0.623575 O\n0.623575 0.876425 0.750000 O\n0.480222 0.256529 0.839866 O\n0.709909 0.709909 0.040091 O\n0.160134 0.519778 0.743471 O\n0.160134 0.076617 0.519778 O\n0.019778 0.243471 0.576617 O\n0.339866 0.756529 0.980222 O\n0.743471 0.160134 0.519778 O\n0.076617 0.519778 0.160134 O\n0.743471 0.076617 0.160134 O\n0.709909 0.040091 0.040091 O\n0.756529 0.423383 0.980222 O\n0.160134 0.743471 0.076617 O\n0.376425 0.123575 0.250000 O\n0.756529 0.339866 0.423383 O\n0.040091 0.040091 0.709909 O\n0.839866 0.923383 0.480222 O\n0.243471 0.660134 0.576617 O\n0.250000 0.750000 0.876425 O\n0.250000 0.376425 0.123575 O\n0.540091 0.540091 0.209909 O\n0.019778 0.660134 0.243471 O\n0.459909 0.459909 0.790091 O\n0.339866 0.423383 0.756529 O\n0.256529 0.480222 0.923383 O\n0.339866 0.980222 0.423383 O\n0.480222 0.923383 0.256529 O\n0.576617 0.660134 0.019778 O\n0.540091 0.209909 0.540091 O\n0.660134 0.019778 0.576617 O\n0.709909 0.040091 0.709909 O\n0.290091 0.290091 0.959909 O\n0.123575 0.750000 0.250000 O\n0.839866 0.480222 0.256529 O\n0.923383 0.256529 0.480222 O\n0.250000 0.750000 0.376425 O\n0.423383 0.756529 0.339866 O\n0.790091 0.459909 0.459909 O\n0.876425 0.250000 0.750000 O\n0.256529 0.839866 0.480222 O\n0.019778 0.576617 0.660134 O\n0.923383 0.839866 0.256529 O\n0.519778 0.160134 0.076617 O\n0.376425 0.750000 0.123575 O\n0.750000 0.376425 0.250000 O\n0.540091 0.209909 0.209909 O\n0.256529 0.923383 0.839866 O\n0.623575 0.750000 0.250000 O\n0.040091 0.709909 0.040091 O\n0.750000 0.876425 0.250000 O\n0.250000 0.623575 0.750000 O\n0.576617 0.243471 0.660134 O\n",
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],
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"density": 1.797068970772596,
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"volume": 2664.9348438909233,
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"updated_at": "2021-11-28T01:35:11.194000Z",
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},
{
"id": "mp-680143",
"created_at": "2022-09-04T14:39:33.182020Z",
"structure_string": "Ge18 Pb66 O102\n1.0\n7.457529 0.009228 -0.671732\n-2.736536 20.060858 -0.836253\n-0.000921 -0.007659 22.618643\nGe Pb O\n18 66 102\ndirect\n0.112658 0.222169 0.576698 Ge\n0.114716 0.028709 0.854468 Ge\n0.165259 0.445648 0.423595 Ge\n0.885284 0.971291 0.145532 Ge\n0.517902 0.110182 0.417205 Ge\n0.080035 0.506540 0.845343 Ge\n0.782212 0.359907 0.850403 Ge\n0.834741 0.554352 0.576405 Ge\n0.408212 0.175772 0.853692 Ge\n0.919965 0.493460 0.154657 Ge\n0.217788 0.640093 0.149597 Ge\n0.761378 0.840874 0.855415 Ge\n0.549440 0.305020 0.149937 Ge\n0.591788 0.824228 0.146308 Ge\n0.482098 0.889818 0.582795 Ge\n0.450560 0.694980 0.850063 Ge\n0.887342 0.777831 0.423302 Ge\n0.238622 0.159126 0.144585 Ge\n0.088535 0.416235 0.995097 Pb\n0.307458 0.460555 0.722032 Pb\n0.918953 0.884608 0.294297 Pb\n0.111771 0.710189 0.298741 Pb\n0.252221 0.749073 0.008049 Pb\n0.660014 0.622248 0.720133 Pb\n0.947562 0.611250 0.420752 Pb\n0.319767 0.274407 0.413437 Pb\n0.680233 0.725593 0.586563 Pb\n0.408317 0.883175 0.281159 Pb\n0.588480 0.519287 0.862940 Pb\n0.293781 0.953659 0.726848 Pb\n0.287622 0.351566 0.863859 Pb\n0.629891 0.015425 0.863416 Pb\n0.712378 0.648434 0.136141 Pb\n0.986561 0.787798 0.721539 Pb\n0.013439 0.212202 0.278461 Pb\n0.832435 0.370620 0.301247 Pb\n0.920942 0.196384 0.862060 Pb\n0.512652 0.377685 0.572100 Pb\n0.434987 0.286158 0.718124 Pb\n0.692542 0.539445 0.277968 Pb\n0.339986 0.377752 0.279867 Pb\n0.585364 0.417846 0.007637 Pb\n0.706219 0.046341 0.273152 Pb\n0.370109 0.984575 0.136584 Pb\n0.411520 0.480713 0.137060 Pb\n0.913650 0.086902 0.006635 Pb\n0.565013 0.713842 0.281876 Pb\n0.166339 0.725478 0.557667 Pb\n0.081047 0.115392 0.705703 Pb\n0.221585 0.954814 0.441805 Pb\n0.643537 0.456173 0.424530 Pb\n0.167565 0.629380 0.698753 Pb\n0.789143 0.454694 0.703859 Pb\n0.747843 0.149822 0.134652 Pb\n0.052438 0.388750 0.579248 Pb\n0.987007 0.877344 0.578503 Pb\n0.717033 0.953353 0.414685 Pb\n0.414636 0.582154 0.992363 Pb\n0.210857 0.545306 0.296141 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0.234057 0.883469 O\n0.313398 0.058379 0.689767 O\n0.590780 0.773418 0.869179 O\n0.976907 0.105230 0.310659 O\n0.267569 0.483845 0.890215 O\n0.879925 0.791826 0.499756 O\n0.315409 0.854512 0.963144 O\n0.423626 0.903403 0.395606 O\n0.641830 0.060340 0.372950 O\n0.926910 0.433323 0.402129 O\n0.385751 0.565638 0.682105 O\n0.197951 0.962740 0.891641 O\n0.969118 0.193333 0.960976 O\n0.552394 0.633748 0.888647 O\n0.031311 0.408688 0.684294 O\n0.637645 0.522758 0.961214 O\n0.358170 0.939660 0.627050 O\n0.706224 0.730767 0.691394 O\n0.030882 0.806667 0.039024 O\n0.604741 0.390310 0.885889 O\n0.043889 0.437428 0.117649 O\n0.397389 0.056270 0.464205 O\n0.308074 0.357991 0.962110 O\n0.802049 0.037260 0.108359 O\n0.040021 0.178368 0.103468 O\n0.981235 0.773484 0.616415 O\n0.576374 0.096597 0.604394 O\n0.741167 0.475507 0.601149 O\n0.108360 0.769466 0.400289 O\n0.018765 0.226516 0.383585 O\n0.376053 0.820640 0.106764 O\n0.594801 0.821984 0.224728 O\n0.930349 0.061805 0.883482 O\n0.073090 0.566677 0.597871 O\n0.433546 0.683129 0.771032 O\n0.334548 0.707129 0.641563 O\n0.639558 0.849139 0.627769 O\n0.956111 0.562572 0.882351 O\n0.690135 0.907798 0.130795 O\n0.139176 0.532628 0.775143 O\n0.654469 0.351757 0.663274 O\n0.602611 0.943730 0.535795 O\n0.409220 0.226582 0.130821 O\n0.667214 0.908794 0.886652 O\n0.345531 0.648243 0.336726 O\n0.614249 0.434362 0.317895 O\n0.079701 0.568895 0.176069 O\n0.747373 0.617758 0.619129 O\n0.924153 0.315032 0.895789 O\n0.023093 0.894770 0.689341 O\n0.917794 0.026735 0.646511 O\n0.405199 0.178016 0.775272 O\n0.311782 0.831545 0.540847 O\n0.228121 0.442020 0.500169 O\n0.360442 0.150861 0.372231 O\n0.309865 0.092202 0.869205 O\n0.891640 0.230534 0.599711 O\n0.063165 0.011857 0.776126 O\n0.750572 0.285116 0.121785 O\n0.252627 0.382242 0.380871 O\n0.700837 0.311848 0.783985 O\n0.120075 0.208174 0.500244 O\n0.370626 0.974871 0.038909 O\n0.760958 0.697751 0.398988 O\n0.038517 0.314235 0.039006 O\n0.771879 0.557980 0.499831 O\n0.332851 0.442373 0.617353 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},
{
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{
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N\n0.250000 0.274904 0.549807 N\n0.249984 0.450195 0.725099 N\n0.250016 0.274903 0.725099 N\n0.500000 0.820611 0.000000 N\n0.499990 0.179381 0.179355 N\n0.500010 0.000026 0.820645 N\n-0.000000 0.179389 1.000000 N\n0.999990 0.820619 0.820646 N\n0.000010 0.999973 0.179354 N\n0.001037 0.164513 0.493378 N\n0.001048 0.328879 0.835461 N\n0.001022 0.506547 0.671073 N\n0.998963 0.671135 0.506622 N\n0.998952 0.493418 0.164539 N\n0.998978 0.835474 0.328927 N\n0.501036 0.835487 0.506622 N\n0.501048 0.671121 0.164539 N\n0.501022 0.493453 0.328927 N\n0.498964 0.328865 0.493378 N\n0.498952 0.506582 0.835461 N\n0.498978 0.164526 0.671073 N\n0.280559 0.768632 0.728816 N\n0.280609 0.960192 0.231362 N\n0.280588 0.271174 0.039805 N\n0.719441 0.039816 0.271184 N\n0.719391 0.728830 0.768638 N\n0.719412 0.231369 0.960195 N\n0.780560 0.231368 0.271184 N\n0.780609 0.039808 0.768637 N\n0.780588 0.728826 0.960195 N\n0.219440 0.960184 0.728816 N\n0.219391 0.271170 0.231362 N\n0.219412 0.768631 0.039805 N\n0.281822 0.103802 0.398284 N\n0.281807 0.294485 0.896196 N\n0.281779 0.601708 0.705512 N\n0.718178 0.705518 0.601716 N\n0.718193 0.398290 0.103804 N\n0.718221 0.896197 0.294488 N\n0.781822 0.896198 0.601716 N\n0.781807 0.705514 0.103804 N\n0.781779 0.398292 0.294488 N\n0.218178 0.294482 0.398284 N\n0.218193 0.601710 0.896196 N\n0.218221 0.103803 0.705512 N\n0.279477 0.439166 0.064476 N\n0.279458 0.625314 0.560831 N\n0.279507 0.935516 0.374673 N\n0.720523 0.374690 0.935524 N\n0.720542 0.064484 0.439169 N\n0.720493 0.560843 0.625327 N\n0.779477 0.560834 0.935524 N\n0.779458 0.374686 0.439170 N\n0.779508 0.064484 0.625327 N\n0.220523 0.625310 0.064476 N\n0.220542 0.935516 0.560830 N\n0.220492 0.439157 0.374673 N\n0.750000 0.559496 0.118992 N\n0.750017 0.559495 0.440505 N\n0.749983 0.881010 0.440505 N\n0.250000 0.440504 0.881008 N\n0.249983 0.118990 0.559495 N\n0.250017 0.440505 0.559495 N\n0.750000 0.225962 0.451923 N\n0.749973 0.225955 0.774057 N\n0.750027 0.548102 0.774057 N\n0.250000 0.774039 0.548077 N\n0.250027 0.451898 0.225943 N\n0.249973 0.774045 0.225943 N\n0.750000 0.893203 0.786406 N\n0.749972 0.893204 0.106807 N\n0.750029 0.213603 0.106807 N\n0.250000 0.106797 0.213594 N\n0.250028 0.786397 0.893193 N\n0.249971 0.106796 0.893193 N\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Cd",
"P",
"N"
],
"chemical_system": "Cd-N-P",
"density": 4.623972221248022,
"density_atomic": 0.08460759469824543,
"volume": 1985.6373485048848,
"volume_molar": 7.1177307208390435,
"formula_full": "Cd24 P48 N96",
"formula_reduced": "Cd(PN2)2",
"formula_anonymous": "AB2C4",
"energy": -1147.23046699,
"energy_per_atom": -6.828752779702381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1112.57446699,
"band_gap": 1.2364000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.796000Z",
"spacegroup": 182
}
]
}