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"formula_full": "Ce40 Ti22 S88 O12",
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"updated_at": "2021-11-28T01:37:25.605000Z",
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{
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{
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{
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0.154109 O\n0.648080 0.778924 0.646283 O\n0.783125 0.907157 0.193975 O\n0.715210 0.847701 0.428918 O\n0.880486 0.513628 0.446755 O\n0.955935 0.619689 0.234020 O\n0.637878 0.016836 0.572942 O\n0.759478 0.050984 0.278422 O\n0.088207 0.367352 0.312454 O\n0.745724 0.081072 0.358457 O\n0.026457 0.646044 0.387375 O\n0.674186 0.371461 0.439701 O\n0.988550 0.716161 0.470455 O\n0.096424 0.752769 0.179762 O\n0.796657 0.135901 0.514142 O\n0.877402 0.224378 0.305422 O\n0.880381 0.771692 0.772608 O\n0.028508 0.906022 0.315080 O\n0.988839 0.837499 0.558152 O\n0.101934 0.990777 0.103615 O\n0.848504 0.115173 0.596625 O\n0.238968 0.539155 0.311005 O\n0.745699 0.463843 0.683234 O\n0.143651 0.902926 0.402517 O\n0.892835 0.017948 0.897467 O\n0.036345 0.155116 0.444732 O\n0.965529 0.097492 0.679534 O\n0.110784 0.226130 0.230865 O\n0.129984 0.763192 0.696840 O\n0.218274 0.858467 0.480834 O\n0.888955 0.263812 0.823359 O\n0.010731 0.300045 0.529319 O\n0.336957 0.616997 0.561414 O\n0.986389 0.343056 0.609137 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{
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O\n0.026240 0.597055 0.035062 O\n0.597701 0.036258 0.024777 O\n0.311388 0.321092 0.023138 O\n",
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{
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0.143636 Si\n0.030922 0.392573 0.864867 Si\n0.392694 0.031912 0.865162 Si\n0.146920 0.785433 0.599030 Si\n0.787067 0.141887 0.601885 Si\n0.144464 0.608458 0.781033 Si\n0.608511 0.141683 0.782282 Si\n0.224564 0.489544 0.998660 O\n0.605415 0.033696 0.042530 O\n0.031460 0.609147 0.040656 O\n0.307200 0.306098 0.045996 O\n0.368915 0.136980 0.141837 O\n0.140305 0.373744 0.142165 O\n0.031138 0.813756 0.041960 O\n0.811724 0.032255 0.042824 O\n0.499822 0.999678 0.217625 O\n0.999571 0.502665 0.216643 O\n0.221601 0.792823 0.000051 O\n0.792433 0.221083 0.998951 O\n0.039008 0.318994 0.308282 O\n0.318243 0.040604 0.310433 O\n0.141970 0.142832 0.354485 O\n0.995076 0.785345 0.216903 O\n0.784637 0.996385 0.216987 O\n0.223493 0.009073 0.482469 O\n0.839672 0.306550 0.041102 O\n0.303207 0.840685 0.049307 O\n0.133735 0.852801 0.141873 O\n0.852600 0.135225 0.141186 O\n0.480275 0.785255 0.006352 O\n0.787402 0.483584 0.996836 O\n0.039900 0.038733 0.604002 O\n0.043109 0.826585 0.310108 O\n0.827796 0.042503 0.310500 O\n0.843905 0.371176 0.142255 O\n0.368801 0.849862 0.146288 O\n0.597194 0.820465 0.045570 O\n0.814214 0.606754 0.044549 O\n0.047462 0.047308 0.802839 O\n0.499052 0.782533 0.222557 O\n0.772738 0.508918 0.224538 O\n0.395221 0.960125 0.183392 O\n0.964218 0.403877 0.172566 O\n0.681873 0.688773 0.173412 O\n0.856829 0.137685 0.364955 O\n0.143161 0.855419 0.359629 O\n0.823974 0.312770 0.323086 O\n0.318377 0.826812 0.317620 O\n0.856187 0.633045 0.153475 O\n0.626868 0.859416 0.156028 O\n0.788318 0.999611 0.484422 O\n0.006384 0.785169 0.482771 O\n0.231395 0.990971 0.792627 O\n0.186172 0.965011 0.381775 O\n0.964007 0.183397 0.386690 O\n0.140403 0.139785 0.849259 O\n0.035707 0.309386 0.843940 O\n0.310135 0.033685 0.844916 O\n0.217651 0.783676 0.492264 O\n0.782597 0.212180 0.497054 O\n0.955147 0.682545 0.178681 O\n0.680680 0.956044 0.180109 O\n0.855153 0.856707 0.155083 O\n0.485419 0.986382 0.794530 O\n0.044069 0.818931 0.597438 O\n0.821564 0.039497 0.599966 O\n0.011192 0.223603 0.482061 O\n0.134193 0.379121 0.847035 O\n0.374469 0.135794 0.847975 O\n0.686180 0.167227 0.679592 O\n0.172412 0.684132 0.676690 O\n0.162110 0.856065 0.617978 O\n0.857869 0.158101 0.620206 O\n0.318862 0.318408 0.825154 O\n0.040951 0.603904 0.814866 O\n0.602430 0.039161 0.818319 O\n0.222160 0.510108 0.779460 O\n0.510351 0.219497 0.776461 O\n0.960660 0.961467 0.186160 O\n0.203119 0.954438 0.669647 O\n0.955763 0.202431 0.668857 O\n0.141312 0.641179 0.854641 O\n0.635456 0.143633 0.857096 O\n0.169851 0.392283 0.972211 O\n0.395398 0.167851 0.970739 O\n0.969605 0.966835 0.372560 O\n0.488018 0.222639 0.004541 O\n0.146324 0.857738 0.856792 O\n0.858302 0.145564 0.856933 O\n0.670712 0.192267 0.966426 O\n0.191017 0.671161 0.967609 O\n0.991206 0.231334 0.792341 O\n0.860524 0.857439 0.626453 O\n0.669697 0.965014 0.671310 O\n0.965667 0.668487 0.670861 O\n0.983089 0.485149 0.795113 O\n0.973806 0.170324 0.973176 O\n0.170943 0.973400 0.973442 O\n0.855443 0.635771 0.862086 O\n0.630951 0.852306 0.860978 O\n0.663457 0.664586 0.979713 O\n0.968213 0.386884 0.973254 O\n0.386898 0.968379 0.974137 O\n",
"nsites": 161,
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"elements": [
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],
"chemical_system": "Al-Na-O-Rb-Si",
"density": 1.7189518694020718,
"density_atomic": 0.040346566579647705,
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"formula_full": "Rb14 Na3 Al17 Si31 O96",
"formula_reduced": "Rb14Na3Al17Si31O96",
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"energy": -1225.4423518,
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"updated_at": "2021-11-28T01:37:04.289000Z",
"spacegroup": 1
},
{
"id": "mp-697313",
"created_at": "2022-09-04T14:44:10.009793Z",
"structure_string": "Al24 Tl10 Cd7 Si24 O96\n1.0\n-17.789954 0.000000 0.000000\n8.890350 15.415303 0.000000\n8.890289 -5.035078 -14.602370\nAl Tl Cd Si O\n24 10 7 24 96\ndirect\n0.238645 0.602020 0.027893 Al\n0.605545 0.967140 0.210281 Al\n0.426652 0.786798 0.397574 Al\n0.894993 0.790122 0.032245 Al\n0.240143 0.137084 0.209906 Al\n0.426598 0.136254 0.029549 Al\n0.743248 0.212956 0.138261 Al\n0.073455 0.601916 0.213173 Al\n0.259797 0.970919 0.397789 Al\n0.109443 0.395073 0.138449 Al\n0.607596 0.138628 0.397569 Al\n0.071967 0.965360 0.862759 Al\n0.924188 0.029321 0.138982 Al\n0.389435 0.860415 0.605291 Al\n0.896685 0.605848 0.861845 Al\n0.746679 0.031180 0.606491 Al\n0.924966 0.394955 0.785138 Al\n0.256236 0.790906 0.863096 Al\n0.575587 0.861051 0.970835 Al\n0.755850 0.860536 0.786835 Al\n0.108987 0.213898 0.969801 Al\n0.576499 0.216194 0.605802 Al\n0.390612 0.031084 0.785635 Al\n0.755190 0.394289 0.968938 Al\n0.989376 0.744682 0.734139 Tl\n0.002394 0.254496 0.250909 Tl\n0.816485 0.157314 0.408001 Tl\n0.498272 0.748934 0.747273 Tl\n0.243921 0.592010 0.837064 Tl\n0.000646 0.251239 0.751108 Tl\n0.248801 0.157832 0.407994 Tl\n0.685661 0.593124 0.837635 Tl\n0.244299 0.151666 0.835808 Tl\n0.501908 0.251446 0.751031 Tl\n0.992050 0.001585 0.994929 Cd\n0.994413 0.491904 0.996848 Cd\n0.504162 0.001520 0.994577 Cd\n0.436222 0.776072 0.222358 Cd\n0.506793 0.001827 0.511696 Cd\n0.439827 0.160629 0.219054 Cd\n0.061629 0.775504 0.221756 Cd\n0.428142 0.789927 0.034275 Si\n0.243890 0.603130 0.209708 Si\n0.605605 0.967001 0.396214 Si\n0.242414 0.137504 0.032345 Si\n0.071142 0.965520 0.210134 Si\n0.894583 0.603814 0.032586 Si\n0.931280 0.395154 0.141977 Si\n0.605129 0.137883 0.209988 Si\n0.429420 0.139594 0.395900 Si\n0.747549 0.036624 0.144195 Si\n0.255795 0.790151 0.396402 Si\n0.896057 0.790472 0.860950 Si\n0.105795 0.209562 0.143850 Si\n0.748601 0.211225 0.604007 Si\n0.255455 0.965113 0.860540 Si\n0.568454 0.857513 0.604742 Si\n0.392804 0.855225 0.790506 Si\n0.068808 0.604456 0.859171 Si\n0.105838 0.395430 0.961518 Si\n0.935500 0.037832 0.789846 Si\n0.752682 0.856051 0.963846 Si\n0.394149 0.039083 0.604553 Si\n0.752424 0.397568 0.789200 Si\n0.566097 0.210528 0.962228 Si\n0.338447 0.687113 0.018999 O\n0.067102 0.407111 0.026472 O\n0.631744 0.971590 0.041388 O\n0.498182 0.783963 0.005378 O\n0.500296 0.847838 0.146978 O\n0.292675 0.640773 0.146264 O\n0.222185 0.504890 0.214467 O\n0.868607 0.959487 0.028951 O\n0.070072 0.159612 0.041470 O\n0.337287 0.685592 0.307006 O\n0.632647 0.981731 0.320195 O\n0.220010 0.213336 0.001740 O\n0.508694 0.856087 0.358459 O\n0.333088 0.151133 0.021149 O\n0.869870 0.681112 0.021250 O\n0.712453 0.999087 0.494397 O\n0.002951 0.996182 0.217153 O\n0.623934 0.962976 0.595568 O\n0.295093 0.152127 0.145101 O\n0.788149 0.505682 0.001555 O\n0.000210 0.853627 0.152855 O\n0.162764 0.983317 0.313903 O\n0.991262 0.640181 0.143892 O\n0.618284 0.159436 0.028523 O\n0.877907 0.405418 0.037304 O\n0.507353 0.152465 0.150159 O\n0.338738 0.151457 0.319090 O\n0.841185 0.319637 0.153023 O\n0.556797 0.032770 0.157074 O\n0.132165 0.596369 0.157940 O\n0.502790 0.154018 0.356634 O\n0.711571 0.213029 0.217987 O\n0.206032 0.853134 0.357705 O\n0.000549 0.494775 0.217411 O\n0.880634 0.971056 0.838953 O\n0.496201 0.214370 0.493578 O\n0.786645 0.780323 0.788232 O\n0.631150 0.151126 0.312542 O\n0.163165 0.692672 0.314573 O\n0.007185 0.362802 0.153031 O\n0.791299 0.144283 0.153306 O\n0.723746 0.010360 0.222173 O\n0.368200 0.842451 0.403755 O\n0.557158 0.024465 0.401704 O\n0.832442 0.019797 0.155344 O\n0.132626 0.310982 0.154017 O\n0.988413 0.847780 0.843231 O\n0.277440 0.786174 0.494542 O\n0.725394 0.213967 0.502506 O\n0.007610 0.145773 0.153460 O\n0.865021 0.685824 0.850293 O\n0.171877 0.986322 0.850643 O\n0.431995 0.973187 0.593307 O\n0.632395 0.161409 0.591059 O\n0.281756 0.002897 0.787865 O\n0.202704 0.855343 0.843336 O\n0.994323 0.640038 0.841570 O\n0.833604 0.312245 0.677844 O\n0.365244 0.843922 0.688600 O\n0.209819 0.212453 0.222625 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O\n0.367242 0.022748 0.966586 O\n0.943569 0.599270 0.975757 O\n0.655788 0.311696 0.977717 O\n",
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],
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"updated_at": "2021-11-28T01:36:25.822000Z",
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},
{
"id": "mp-685153",
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O\n0.991842 0.384009 0.878864 O\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.68079405946838,
"density_atomic": 0.08826075033857136,
"volume": 1812.8103305969453,
"volume_molar": 6.823124363773087,
"formula_full": "Fe64 O96",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -1254.16300346,
"energy_per_atom": -7.838518771625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1043.82700346,
"band_gap": 1.1979000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 217.999984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.080000Z",
"spacegroup": 1
}
]
}