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{
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{
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"structure_string": "Li6 V6 P16 O58\n1.0\n-9.745661 0.000000 0.000000\n4.822071 8.472462 0.000000\n-0.051707 -0.209787 -14.326800\nLi V P O\n6 6 16 58\ndirect\n0.778436 0.078824 0.446121 Li\n0.769439 0.672815 0.939255 Li\n0.090732 0.315548 0.559778 Li\n0.919310 0.697819 0.442404 Li\n0.682753 0.914000 0.052929 Li\n0.078340 0.061123 0.003114 Li\n0.992916 0.432228 0.759422 V\n0.003359 0.566870 0.241280 V\n0.430357 0.432281 0.252293 V\n0.561909 0.562708 0.745823 V\n0.431881 0.001757 0.750595 V\n0.557545 0.998515 0.249783 V\n0.301977 0.083003 0.160963 P\n0.311386 0.223074 0.658751 P\n0.772455 0.088712 0.661201 P\n0.662695 0.334238 0.870210 P\n0.672329 0.338545 0.364968 P\n0.912301 0.215790 0.159157 P\n0.086094 0.319093 0.340488 P\n0.766553 0.682892 0.157765 P\n0.227777 0.310519 0.840598 P\n0.909945 0.677068 0.657432 P\n0.085007 0.782803 0.836896 P\n0.325715 0.662712 0.633394 P\n0.338381 0.665746 0.132629 P\n0.222847 0.912710 0.342602 P\n0.684727 0.774088 0.339214 P\n0.684869 0.911038 0.839726 P\n0.231173 0.994420 0.431008 O\n0.342407 0.082483 0.665012 O\n0.209664 0.219530 0.925240 O\n0.343144 0.257914 0.172753 O\n0.460176 0.078956 0.173217 O\n0.516208 0.187799 0.825005 O\n0.619405 0.096052 0.680626 O\n0.766560 0.984948 0.929506 O\n0.736316 0.080558 0.163836 O\n0.525882 0.342403 0.322781 O\n0.474117 0.376966 0.677134 O\n0.665251 0.183652 0.321864 O\n0.672132 0.338222 0.973632 O\n0.680631 0.340240 0.468250 O\n0.812059 0.328300 0.826019 O\n0.613068 0.525939 0.173848 O\n0.672849 0.487733 0.830066 O\n0.919704 0.257180 0.667473 O\n0.986810 0.199402 0.256912 O\n0.003754 0.249752 0.430443 O\n0.993184 0.192480 0.078232 O\n0.919194 0.379832 0.168665 O\n0.820702 0.481761 0.319927 O\n0.093340 0.352847 0.829918 O\n0.901897 0.519088 0.682460 O\n0.740678 0.653035 0.670936 O\n0.205559 0.202713 0.749752 O\n0.228578 0.232087 0.574822 O\n0.776528 0.771355 0.420487 O\n0.254538 0.342059 0.334046 O\n0.095324 0.478523 0.318077 O\n0.910582 0.655612 0.165750 O\n0.175839 0.517517 0.672585 O\n0.081551 0.620495 0.830623 O\n0.993439 0.796883 0.916262 O\n0.979646 0.739248 0.565389 O\n0.012723 0.799606 0.738975 O\n0.080038 0.740791 0.333331 O\n0.331369 0.517870 0.178580 O\n0.387464 0.463876 0.829178 O\n0.189498 0.671158 0.174137 O\n0.348737 0.671994 0.029521 O\n0.335647 0.662723 0.530180 O\n0.337916 0.816062 0.678931 O\n0.524671 0.620403 0.323916 O\n0.470867 0.654351 0.680906 O\n0.258314 0.917632 0.834138 O\n0.200902 0.997522 0.252129 O\n0.210258 0.008489 0.075306 O\n0.377880 0.904699 0.319223 O\n0.490894 0.814372 0.175662 O\n0.528497 0.913168 0.825425 O\n0.655557 0.738647 0.834239 O\n0.766840 0.761564 0.068403 O\n0.785196 0.798413 0.243553 O\n0.659022 0.919743 0.339562 O\n0.768906 0.012115 0.570189 O\n0.791941 0.996707 0.749278 O\n",
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"id": "mp-570622",
"created_at": "2022-09-04T14:44:20.128599Z",
"structure_string": "Na16 Ga48 Se80\n1.0\n9.986226 0.000000 0.000000\n0.000000 13.922432 0.000000\n0.000000 0.000000 27.568907\nNa Ga Se\n16 48 80\ndirect\n0.245848 0.502095 0.059693 Na\n0.494818 0.133340 0.128180 Na\n0.249841 0.009288 0.810385 Na\n0.745848 0.997905 0.940307 Na\n0.989270 0.381206 0.378406 Na\n0.750159 0.509288 0.689615 Na\n0.754152 0.002095 0.440307 Na\n0.005182 0.866660 0.628180 Na\n0.749841 0.490712 0.189615 Na\n0.510730 0.618794 0.878406 Na\n0.994818 0.366660 0.871820 Na\n0.250159 0.990712 0.310385 Na\n0.254152 0.497905 0.559693 Na\n0.010730 0.881206 0.121594 Na\n0.489270 0.118794 0.621594 Na\n0.505182 0.633340 0.371820 Na\n0.168326 0.319430 0.151710 Ga\n0.685734 0.352975 0.944887 Ga\n0.364819 0.221298 0.507309 Ga\n0.848374 0.971338 0.232757 Ga\n0.435448 0.144573 0.947888 Ga\n0.864819 0.278702 0.492691 Ga\n0.612015 0.527919 0.045136 Ga\n0.064552 0.855427 0.447888 Ga\n0.853344 0.257304 0.724635 Ga\n0.865371 0.160888 0.145311 Ga\n0.415035 0.949253 0.034127 Ga\n0.084965 0.050747 0.534127 Ga\n0.314266 0.852975 0.555113 Ga\n0.635181 0.721298 0.992691 Ga\n0.915035 0.550747 0.965873 Ga\n0.146656 0.757304 0.775365 Ga\n0.814266 0.647025 0.444887 Ga\n0.651626 0.028662 0.732757 Ga\n0.006080 0.233037 0.266658 Ga\n0.151626 0.471338 0.267243 Ga\n0.185734 0.147025 0.055113 Ga\n0.634629 0.839112 0.645311 Ga\n0.921988 0.784762 0.890443 Ga\n0.493920 0.766963 0.766658 Ga\n0.112015 0.972081 0.954864 Ga\n0.584965 0.449253 0.465873 Ga\n0.078012 0.284762 0.609557 Ga\n0.642505 0.192359 0.247052 Ga\n0.857495 0.807641 0.747052 Ga\n0.993920 0.733037 0.233342 Ga\n0.646656 0.742696 0.224635 Ga\n0.564552 0.644573 0.552112 Ga\n0.421988 0.715238 0.109557 Ga\n0.331674 0.680570 0.651710 Ga\n0.365371 0.339112 0.854689 Ga\n0.353344 0.242696 0.275365 Ga\n0.887985 0.472081 0.545136 Ga\n0.668326 0.180570 0.848290 Ga\n0.578012 0.215238 0.390443 Ga\n0.134629 0.660888 0.354689 Ga\n0.135181 0.778702 0.007309 Ga\n0.142505 0.307641 0.752948 Ga\n0.506080 0.266963 0.733342 Ga\n0.831674 0.819430 0.348290 Ga\n0.387985 0.027919 0.454864 Ga\n0.935448 0.355427 0.052112 Ga\n0.357495 0.692359 0.252948 Ga\n0.348374 0.528662 0.767243 Ga\n0.231437 0.501807 0.348634 Se\n0.816047 0.119792 0.781858 Se\n0.930494 0.398538 0.270168 Se\n0.436156 0.582012 0.484624 Se\n0.737387 0.503306 0.403114 Se\n0.963661 0.903435 0.015306 Se\n0.312796 0.859973 0.464246 Se\n0.315984 0.292783 0.585189 Se\n0.731437 0.998193 0.651366 Se\n0.696491 0.274738 0.171321 Se\n0.685042 0.368428 0.536773 Se\n0.425448 0.325077 0.435511 Se\n0.437102 0.323222 0.941183 Se\n0.183953 0.619792 0.718142 Se\n0.762613 0.496694 0.903114 Se\n0.268563 0.498193 0.848634 Se\n0.564713 0.307710 0.311631 Se\n0.503489 0.063043 0.874098 Se\n0.463661 0.596565 0.984694 Se\n0.036339 0.403435 0.484694 Se\n0.574552 0.825077 0.064489 Se\n0.082715 0.168760 0.187845 Se\n0.435287 0.807710 0.188369 Se\n0.671957 0.295205 0.671176 Se\n0.061443 0.898567 0.734273 Se\n0.063844 0.417988 0.984624 Se\n0.935287 0.692290 0.811631 Se\n0.303509 0.774738 0.328679 Se\n0.497267 0.050626 0.377845 Se\n0.569506 0.601462 0.770168 Se\n0.196491 0.225262 0.828679 Se\n0.562898 0.823222 0.558817 Se\n0.685556 0.783562 0.416060 Se\n0.328043 0.795205 0.828824 Se\n0.316047 0.380208 0.218142 Se\n0.937102 0.176778 0.058817 Se\n0.683953 0.880208 0.281858 Se\n0.815984 0.207217 0.414811 Se\n0.768563 0.001807 0.151366 Se\n0.417285 0.831240 0.687845 Se\n0.330845 0.386121 0.711911 Se\n0.262613 0.003306 0.096886 Se\n0.430494 0.101462 0.729832 Se\n0.812796 0.640027 0.535754 Se\n0.496511 0.563043 0.625902 Se\n0.684016 0.792783 0.914811 Se\n0.237387 0.996694 0.596886 Se\n0.438557 0.101433 0.234273 Se\n0.169155 0.613879 0.211911 Se\n0.563844 0.082012 0.015376 Se\n0.936156 0.917988 0.515376 Se\n0.502733 0.550626 0.122155 Se\n0.814444 0.216438 0.916060 Se\n0.187204 0.140027 0.964246 Se\n0.830845 0.113879 0.288089 Se\n0.582715 0.331240 0.812155 Se\n0.687204 0.359973 0.035754 Se\n0.938557 0.398567 0.765727 Se\n0.997267 0.449374 0.622155 Se\n0.828043 0.704795 0.171176 Se\n0.996511 0.936957 0.374098 Se\n0.803509 0.725262 0.671321 Se\n0.314958 0.868428 0.963227 Se\n0.002733 0.949374 0.877845 Se\n0.064713 0.192290 0.688369 Se\n0.925448 0.174923 0.564489 Se\n0.069506 0.898538 0.229832 Se\n0.314444 0.283562 0.083940 Se\n0.074552 0.674923 0.935511 Se\n0.561443 0.601433 0.265727 Se\n0.185556 0.716438 0.583940 Se\n0.814958 0.631572 0.036773 Se\n0.185042 0.131572 0.463227 Se\n0.062898 0.676778 0.441183 Se\n0.536339 0.096565 0.515306 Se\n0.669155 0.886121 0.788089 Se\n0.917285 0.668760 0.312155 Se\n0.184016 0.707217 0.085189 Se\n0.171957 0.204795 0.328824 Se\n0.003489 0.436957 0.125902 Se\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Na",
"Ga",
"Se"
],
"chemical_system": "Ga-Na-Se",
"density": 4.34582283116457,
"density_atomic": 0.037568724274731076,
"volume": 3832.9755076845972,
"volume_molar": 16.029665303409104,
"formula_full": "Na16 Ga48 Se80",
"formula_reduced": "NaGa3Se5",
"formula_anonymous": "AB3C5",
"energy": -589.52760681,
"energy_per_atom": -4.093941713958333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.76760681,
"band_gap": 1.9413,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.62e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.891000Z",
"spacegroup": 19
}
]
}