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"structure_string": "Zn100\n1.0\n11.740055 -0.478757 0.283366\n-0.484841 11.756933 -0.441106\n0.287600 -0.429593 11.741966\nZn\n100\ndirect\n0.912979 0.678808 0.571638 Zn\n0.301805 0.131360 0.120777 Zn\n0.983403 0.301855 0.338554 Zn\n0.266423 0.511873 0.206833 Zn\n0.095461 0.160228 0.434713 Zn\n0.383753 0.857978 0.641155 Zn\n0.580871 0.945060 0.176297 Zn\n0.193624 0.135179 0.811188 Zn\n0.347685 0.427741 0.986780 Zn\n0.558252 0.755474 0.374344 Zn\n0.719983 0.229986 0.602921 Zn\n0.660221 0.322597 0.203571 Zn\n0.284205 0.649842 0.005525 Zn\n0.096426 0.097441 0.208961 Zn\n0.631378 0.197754 0.862462 Zn\n0.686851 0.734925 0.544202 Zn\n0.150534 0.330603 0.920824 Zn\n0.479635 0.053957 0.018410 Zn\n0.255528 0.961076 0.271987 Zn\n0.748589 0.666610 0.333579 Zn\n0.859395 0.309251 0.767128 Zn\n0.598857 0.552126 0.955758 Zn\n0.407302 0.349707 0.221412 Zn\n0.082305 0.912931 0.954006 Zn\n0.131657 0.795226 0.554929 Zn\n0.866127 0.540510 0.754880 Zn\n0.888661 0.262061 0.145134 Zn\n0.460571 0.659796 0.597350 Zn\n0.053231 0.565354 0.870182 Zn\n0.086113 0.385512 0.709949 Zn\n0.559937 0.468356 0.587454 Zn\n0.691738 0.132318 0.102613 Zn\n0.983588 0.130964 0.764505 Zn\n0.194375 0.811254 0.772282 Zn\n0.842300 0.462765 0.304689 Zn\n0.063016 0.506575 0.291111 Zn\n0.659521 0.626551 0.729822 Zn\n0.518502 0.314888 0.029862 Zn\n0.638436 0.737142 0.126203 Zn\n0.752756 0.252884 0.382476 Zn\n0.944361 0.378247 0.959673 Zn\n0.346581 0.758676 0.438410 Zn\n0.508726 0.267365 0.681204 Zn\n0.874767 0.799379 0.053173 Zn\n0.152360 0.742678 0.310713 Zn\n0.892168 0.022669 0.095808 Zn\n0.855830 0.582012 0.008375 Zn\n0.218453 0.360309 0.377213 Zn\n0.403992 0.191661 0.877863 Zn\n0.198985 0.586457 0.445757 Zn\n0.123447 0.611981 0.659892 Zn\n0.970213 0.749362 0.806261 Zn\n0.401806 0.735264 0.814365 Zn\n0.469607 0.964126 0.373640 Zn\n0.628251 0.460235 0.381439 Zn\n0.424537 0.550974 0.364809 Zn\n0.326237 0.156570 0.364617 Zn\n0.251535 0.859988 0.075960 Zn\n0.064622 0.136935 0.995990 Zn\n0.021603 0.878116 0.209001 Zn\n0.941628 0.659355 0.228440 Zn\n0.878998 0.936176 0.874637 Zn\n0.247792 0.239773 0.572539 Zn\n0.074365 0.713742 0.048493 Zn\n0.303627 0.470972 0.585061 Zn\n0.437981 0.340193 0.449414 Zn\n0.394915 0.794464 0.218943 Zn\n0.512715 0.152697 0.240912 Zn\n0.898912 0.078271 0.320089 Zn\n0.776894 0.878988 0.241856 Zn\n0.722714 0.739811 0.912649 Zn\n0.671889 0.409410 0.768869 Zn\n0.504543 0.970409 0.799850 Zn\n0.452699 0.596219 0.125889 Zn\n0.945332 0.277693 0.562081 Zn\n0.678382 0.846020 0.741413 Zn\n0.281174 0.971466 0.492588 Zn\n0.731939 0.384930 0.991872 Zn\n0.778911 0.491570 0.540203 Zn\n0.373457 0.081300 0.668066 Zn\n0.466490 0.502189 0.789067 Zn\n0.064314 0.938948 0.420556 Zn\n0.000600 0.480992 0.510630 Zn\n0.295280 0.982025 0.901966 Zn\n0.862899 0.840696 0.436639 Zn\n0.838577 0.163669 0.934496 Zn\n0.758415 0.060206 0.733649 Zn\n0.308105 0.335853 0.762504 Zn\n0.650949 0.529795 0.172785 Zn\n0.917696 0.889375 0.656131 Zn\n0.541577 0.161086 0.482250 Zn\n0.478727 0.814493 0.002984 Zn\n0.599642 0.962012 0.582844 Zn\n0.888099 0.060000 0.541371 Zn\n0.669776 0.961912 0.948187 Zn\n0.691222 0.024179 0.390897 Zn\n0.261536 0.550559 0.802913 Zn\n0.155849 0.305702 0.148337 Zn\n0.120073 0.037382 0.623676 Zn\n0.097617 0.501016 0.070583 Zn\n",
"nsites": 100,
"nelements": 1,
"elements": [
"Zn"
],
"chemical_system": "Zn",
"density": 6.725669888090246,
"density_atomic": 0.061922565373832124,
"volume": 1614.9201732242675,
"volume_molar": 9.725276599320122,
"formula_full": "Zn100",
"formula_reduced": "Zn",
"formula_anonymous": "A",
"energy": -120.46746948,
"energy_per_atom": -1.2046746948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.46746948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.659000Z",
"spacegroup": 1
},
{
"id": "mp-79",
"created_at": "2022-09-04T14:40:23.632045Z",
"structure_string": "Zn2\n1.0\n1.313365 -2.274816 0.000000\n1.313365 2.274816 0.000000\n0.000000 0.000000 5.207234\nZn\n2\ndirect\n0.333333 0.666667 0.250000 Zn\n0.666667 0.333333 0.750000 Zn\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Zn"
],
"chemical_system": "Zn",
"density": 6.981484851061407,
"density_atomic": 0.06427782797692787,
"volume": 31.114928163376767,
"volume_molar": 9.36892385685716,
"formula_full": "Zn2",
"formula_reduced": "Zn",
"formula_anonymous": "A",
"energy": -2.51948722,
"energy_per_atom": -1.25974361,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.51948722,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0006365,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.321000Z",
"spacegroup": 194
}
]
}