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{
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"structure_string": "Rb8 U12 P24 O100\n1.0\n16.683406 0.000000 0.000000\n0.000000 6.899284 0.000000\n0.000000 2.727912 19.932546\nRb U P O\n8 12 24 100\ndirect\n0.077312 0.242480 0.869290 Rb\n0.577312 0.757520 0.630710 Rb\n0.922688 0.757520 0.130710 Rb\n0.422688 0.242480 0.369290 Rb\n0.068699 0.348263 0.620423 Rb\n0.568699 0.651737 0.879577 Rb\n0.931301 0.651737 0.379577 Rb\n0.431301 0.348263 0.120423 Rb\n0.165184 0.795762 0.747898 U\n0.665184 0.204238 0.752102 U\n0.834816 0.204238 0.252102 U\n0.334816 0.795762 0.247898 U\n0.883941 0.613424 0.902147 U\n0.383941 0.386576 0.597853 U\n0.116059 0.386576 0.097853 U\n0.616059 0.613424 0.402147 U\n0.892025 0.783215 0.601263 U\n0.392025 0.216785 0.898737 U\n0.107975 0.216785 0.398737 U\n0.607975 0.783215 0.101263 U\n0.859211 0.304196 0.540668 P\n0.359211 0.695804 0.959332 P\n0.140789 0.695804 0.459332 P\n0.640789 0.304196 0.040668 P\n0.180150 0.665330 0.931110 P\n0.680150 0.334670 0.568890 P\n0.819850 0.334670 0.068890 P\n0.319850 0.665330 0.431110 P\n0.175836 0.946751 0.559365 P\n0.675836 0.053249 0.940635 P\n0.824164 0.053249 0.440635 P\n0.324164 0.946751 0.059365 P\n0.855771 0.077412 0.969375 P\n0.355771 0.922588 0.530625 P\n0.144229 0.922588 0.030625 P\n0.644229 0.077412 0.469375 P\n0.947068 0.961919 0.758589 P\n0.447068 0.038081 0.741411 P\n0.052932 0.038081 0.241411 P\n0.552932 0.961919 0.258589 P\n0.882555 0.378714 0.745798 P\n0.382555 0.621286 0.754202 P\n0.117445 0.621286 0.254202 P\n0.617445 0.378714 0.245798 P\n0.162613 0.492760 0.982276 O\n0.662613 0.507240 0.517724 O\n0.837387 0.507240 0.017724 O\n0.337387 0.492760 0.482276 O\n0.162900 0.735025 0.535076 O\n0.662900 0.264975 0.964924 O\n0.837100 0.264975 0.464924 O\n0.337100 0.735025 0.035076 O\n0.124220 0.100098 0.520682 O\n0.624220 0.899902 0.979318 O\n0.875780 0.899902 0.479318 O\n0.375780 0.100098 0.020682 O\n0.909363 0.140590 0.575389 O\n0.409363 0.859410 0.924611 O\n0.090637 0.859410 0.424611 O\n0.590637 0.140590 0.075389 O\n0.898100 0.494968 0.676846 O\n0.398100 0.505032 0.823154 O\n0.101900 0.505032 0.323154 O\n0.601900 0.494968 0.176846 O\n0.853996 0.135082 0.045567 O\n0.353996 0.864918 0.454433 O\n0.146004 0.864918 0.954433 O\n0.646004 0.135082 0.545567 O\n0.891298 0.508599 0.533867 O\n0.391298 0.491401 0.966133 O\n0.108702 0.491401 0.466133 O\n0.608702 0.508599 0.033867 O\n0.948058 0.200142 0.750354 O\n0.448058 0.799858 0.749646 O\n0.051942 0.799858 0.249646 O\n0.551942 0.200142 0.250354 O\n0.193699 0.028015 0.772748 O\n0.693699 0.971985 0.727252 O\n0.806301 0.971985 0.227252 O\n0.306301 0.028015 0.272748 O\n0.907871 0.490509 0.802802 O\n0.407871 0.509491 0.697198 O\n0.092129 0.509491 0.197198 O\n0.592129 0.490509 0.302802 O\n0.151264 0.660566 0.860257 O\n0.651264 0.339434 0.639743 O\n0.848736 0.339434 0.139743 O\n0.348736 0.660566 0.360257 O\n0.000004 0.770596 0.595745 O\n0.500004 0.229404 0.904255 O\n0.999996 0.229404 0.404255 O\n0.499996 0.770596 0.095745 O\n0.897387 0.904011 0.700985 O\n0.397387 0.095989 0.799015 O\n0.102613 0.095989 0.299015 O\n0.602613 0.904011 0.200985 O\n0.131331 0.561590 0.726737 O\n0.631331 0.438410 0.773263 O\n0.868669 0.438410 0.273263 O\n0.368669 0.561590 0.226737 O\n0.778464 0.643946 0.883941 O\n0.278464 0.356054 0.616059 O\n0.221536 0.356054 0.116059 O\n0.721536 0.643946 0.383941 O\n0.783793 0.792475 0.604298 O\n0.283793 0.207525 0.895702 O\n0.216207 0.207525 0.395702 O\n0.716207 0.792475 0.104298 O\n0.906130 0.896917 0.971656 O\n0.406130 0.103083 0.528344 O\n0.093870 0.103083 0.028344 O\n0.593870 0.896917 0.471656 O\n0.169074 0.920431 0.634585 O\n0.669074 0.079569 0.865415 O\n0.830926 0.079569 0.365415 O\n0.330926 0.920431 0.134585 O\n0.797765 0.293134 0.753174 O\n0.297765 0.706866 0.746826 O\n0.202235 0.706866 0.246826 O\n0.702235 0.293134 0.253174 O\n0.988590 0.572994 0.922174 O\n0.488590 0.427006 0.577826 O\n0.011410 0.427006 0.077826 O\n0.511410 0.572994 0.422174 O\n0.912584 0.892261 0.827810 O\n0.412584 0.107739 0.672190 O\n0.087416 0.107739 0.172190 O\n0.587416 0.892261 0.327810 O\n0.773850 0.290252 0.577364 O\n0.273850 0.709748 0.922636 O\n0.226150 0.709748 0.422636 O\n0.726150 0.290252 0.077364 O\n0.265944 0.997459 0.538734 O\n0.765944 0.002541 0.961266 O\n0.734056 0.002541 0.461266 O\n0.234056 0.997459 0.038734 O\n0.036588 0.912407 0.753447 O\n0.536588 0.087593 0.746553 O\n0.963412 0.087593 0.246553 O\n0.463412 0.912407 0.253447 O\n0.873585 0.257614 0.921535 O\n0.373585 0.742386 0.578465 O\n0.126415 0.742386 0.078465 O\n0.626415 0.257614 0.421536 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Rb",
"U",
"P",
"O"
],
"chemical_system": "O-P-Rb-U",
"density": 4.258198753306205,
"density_atomic": 0.0627640523357644,
"volume": 2294.3069263541715,
"volume_molar": 9.594888373019288,
"formula_full": "Rb8 U12 P24 O100",
"formula_reduced": "Rb2U3P6O25",
"formula_anonymous": "A2B3C6D25",
"energy": -1200.99695302,
"energy_per_atom": -8.340256618194445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1132.29695302,
"band_gap": 2.1171,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.452093,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.595000Z",
"spacegroup": 14
},
{
"id": "mp-1217025",
"created_at": "2022-09-04T14:39:11.397108Z",
"structure_string": "Ti1 Al1 N2\n1.0\n4.981084 -1.461173 0.000000\n4.981084 1.461173 0.000000\n4.552457 0.000000 2.494265\nTi Al N\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.256047 0.256047 0.256047 N\n0.743953 0.743953 0.743953 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Al",
"N"
],
"chemical_system": "Al-N-Ti",
"density": 4.704415908878348,
"density_atomic": 0.11016963200279103,
"volume": 36.30764601173093,
"volume_molar": 5.466243873672407,
"formula_full": "Ti1 Al1 N2",
"formula_reduced": "TiAlN2",
"formula_anonymous": "ABC2",
"energy": -34.44909622,
"energy_per_atom": -8.612274055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.72709622,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.959000Z",
"spacegroup": 166
}
]
}