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"elements": [
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],
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"formula_full": "Na28 U4 H16 S16 Cl4 O80",
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"updated_at": "2021-11-28T01:35:04.980000Z",
"spacegroup": 15
},
{
"id": "mp-1097058",
"created_at": "2022-09-04T14:48:22.451515Z",
"structure_string": "Li18 Mn36 O72\n1.0\n8.268102 -0.000429 2.727338\n4.135481 12.360145 1.358037\n0.233496 -0.005726 13.201542\nLi Mn O\n18 36 72\ndirect\n0.788621 0.750195 0.419766 Li\n0.462856 0.749526 0.079537 Li\n0.205070 0.915644 0.913074 Li\n0.795119 0.082372 0.085232 Li\n0.882562 0.916286 0.586403 Li\n0.206892 0.585930 0.249803 Li\n0.457882 0.085655 0.749638 Li\n0.876554 0.250962 0.251240 Li\n0.542084 0.250556 0.918831 Li\n0.792841 0.413237 0.750719 Li\n0.544422 0.913183 0.250847 Li\n0.116319 0.416402 0.085879 Li\n0.467004 0.415820 0.413942 Li\n0.209526 0.249622 0.580866 Li\n0.884601 0.582942 0.913919 Li\n0.536690 0.583448 0.586381 Li\n0.122992 0.750278 0.750503 Li\n0.117952 0.082736 0.414706 Li\n0.828712 0.334377 0.497190 Mn\n0.995466 0.168675 0.834868 Mn\n0.168234 0.830705 0.333525 Mn\n0.672194 0.502197 0.164537 Mn\n0.162861 0.166261 0.003186 Mn\n0.167412 0.997307 0.166253 Mn\n0.503099 0.668828 0.335963 Mn\n0.168188 0.666682 0.504681 Mn\n0.505256 0.165735 0.330874 Mn\n0.169252 0.330886 0.834032 Mn\n0.001763 0.831209 0.165718 Mn\n0.841686 0.834054 0.995545 Mn\n0.675376 0.164855 0.496825 Mn\n0.330767 0.498023 0.833955 Mn\n0.504811 0.332129 0.168306 Mn\n0.837137 0.334037 0.004065 Mn\n0.324520 0.834306 0.505223 Mn\n0.998272 0.499827 0.499608 Mn\n0.825212 0.502233 0.335784 Mn\n0.838569 0.666236 0.669456 Mn\n0.325393 0.166612 0.169124 Mn\n0.160803 0.331897 0.330705 Mn\n0.496213 0.832137 0.668383 Mn\n0.500265 0.500578 0.000568 Mn\n0.677962 0.831093 0.830594 Mn\n0.503329 0.999521 0.998797 Mn\n0.499700 0.000279 0.500734 Mn\n0.499960 0.665745 0.831153 Mn\n0.168729 0.497491 0.667157 Mn\n0.162808 0.002311 0.665575 Mn\n0.829110 0.668859 0.164714 Mn\n0.163893 0.665489 0.994780 Mn\n0.838928 0.997820 0.334383 Mn\n0.835567 0.169276 0.666348 Mn\n0.500734 0.331140 0.666031 Mn\n0.836767 0.002259 0.834663 Mn\n0.548895 0.168838 0.171978 O\n0.392537 0.006831 0.159108 O\n0.762866 0.823634 0.150165 O\n0.241721 0.843894 0.172942 O\n0.247102 0.509209 0.988225 O\n0.066846 0.824300 0.005346 O\n0.762695 0.157279 0.827870 O\n0.756543 0.008306 0.488822 O\n0.761170 0.324787 0.651721 O\n0.614218 0.840637 0.988120 O\n0.424556 0.322756 0.322225 O\n0.888070 0.510714 0.177658 O\n0.605102 0.006092 0.340963 O\n0.926043 0.010687 0.676960 O\n0.764725 0.990728 0.989101 O\n0.935007 0.176195 0.000962 O\n0.609985 0.669390 0.672139 O\n0.053281 0.494437 0.340969 O\n0.940950 0.506571 0.659708 O\n0.236306 0.010165 0.012251 O\n0.071591 0.323870 0.995970 O\n0.898007 0.346813 0.343364 O\n0.758414 0.153087 0.341646 O\n0.452566 0.496119 0.158808 O\n0.754779 0.490482 0.489906 O\n0.390425 0.159096 0.010844 O\n0.591538 0.174141 0.651605 O\n0.753285 0.821154 0.675167 O\n0.938221 0.992051 0.176633 O\n0.549846 0.505691 0.841178 O\n0.250314 0.673783 0.349283 O\n0.546389 0.840753 0.511506 O\n0.414716 0.342668 0.824406 O\n0.599679 0.656525 0.167114 O\n0.383702 0.677339 0.506273 O\n0.602183 0.340589 0.011607 O\n0.397667 0.659163 0.990175 O\n0.074518 0.657295 0.661505 O\n0.755676 0.489893 0.010489 O\n0.244161 0.845519 0.658652 O\n0.064605 0.010876 0.823692 O\n0.234034 0.174294 0.849494 O\n0.106324 0.157040 0.160641 O\n0.454746 0.159047 0.490048 O\n0.935798 0.677626 0.996167 O\n0.251669 0.653766 0.840096 O\n0.939745 0.659195 0.510798 O\n0.920084 0.841781 0.323648 O\n0.108814 0.824244 0.496027 O\n0.601045 0.511055 0.322870 O\n0.412633 0.823568 0.350378 O\n0.075780 0.673237 0.151414 O\n0.112742 0.489372 0.824017 O\n0.743952 0.656824 0.333462 O\n0.240561 0.510643 0.513064 O\n0.915622 0.323692 0.849338 O\n0.057026 0.341121 0.489089 O\n0.752917 0.671412 0.822486 O\n0.605119 0.323608 0.505439 O\n0.245106 0.990688 0.511130 O\n0.075928 0.988733 0.323566 O\n0.912830 0.847032 0.842160 O\n0.890377 0.176416 0.503146 O\n0.251704 0.172735 0.322009 O\n0.433123 0.823019 0.822454 O\n0.752744 0.345209 0.158050 O\n0.393857 0.491886 0.676498 O\n0.252343 0.321717 0.174744 O\n0.395151 0.994749 0.659310 O\n0.083167 0.156475 0.672149 O\n0.240885 0.344548 0.673868 O\n0.612084 0.994032 0.840400 O\n",
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 4.029350384488502,
"density_atomic": 0.09393993727276705,
"volume": 1341.2825647747914,
"volume_molar": 6.410628892069532,
"formula_full": "Li18 Mn36 O72",
"formula_reduced": "LiMn2O4",
"formula_anonymous": "AB2C4",
"energy": -978.51959272,
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"updated_at": "2021-11-28T01:39:32.934000Z",
"spacegroup": 1
},
{
"id": "mp-640274",
"created_at": "2022-09-04T14:47:29.321818Z",
"structure_string": "La24 Sn104 Rh32\n1.0\n16.124632 0.000000 -5.700918\n-8.062316 13.964341 -5.700918\n0.000000 0.000000 17.102755\nLa Sn Rh\n24 104 32\ndirect\n0.875586 0.624414 0.750000 La\n0.125105 0.374895 0.250000 La\n0.125586 0.750000 0.374414 La\n0.750000 0.374414 0.125586 La\n0.374895 0.250000 0.125105 La\n0.250210 0.875105 0.125105 La\n0.125105 0.250210 0.875105 La\n0.374414 0.125586 0.750000 La\n0.875105 0.250000 0.624895 La\n0.751172 0.125586 0.875586 La\n0.624895 0.249790 0.374895 La\n0.624414 0.374414 0.748828 La\n0.125586 0.875586 0.751172 La\n0.624414 0.750000 0.875586 La\n0.250000 0.125105 0.374895 La\n0.374414 0.748828 0.624414 La\n0.624895 0.875105 0.250000 La\n0.875586 0.751172 0.125586 La\n0.875105 0.125105 0.250210 La\n0.748828 0.624414 0.374414 La\n0.250000 0.624895 0.875105 La\n0.249790 0.374895 0.624895 La\n0.750000 0.875586 0.624414 La\n0.374895 0.624895 0.249790 La\n0.423390 0.076435 0.346458 Sn\n0.076435 0.229977 0.653045 Sn\n0.001770 0.500000 0.000000 Sn\n0.577554 0.346057 0.923209 Sn\n0.930683 0.074106 0.856536 Sn\n0.923209 0.577554 0.346057 Sn\n0.643464 0.717570 0.074148 Sn\n0.079776 0.921288 0.158722 Sn\n0.262566 0.841511 0.921288 Sn\n0.841511 0.921288 0.262566 Sn\n0.658489 0.237434 0.578712 Sn\n0.643464 0.425894 0.569317 Sn\n0.356578 0.782430 0.425894 Sn\n0.654345 0.576791 0.922848 Sn\n0.578712 0.658489 0.237434 Sn\n0.846955 0.076932 0.423390 Sn\n0.578712 0.420224 0.341278 Sn\n0.229977 0.653045 0.076435 Sn\n0.856536 0.425852 0.782430 Sn\n0.076435 0.346458 0.423390 Sn\n0.076932 0.423390 0.846955 Sn\n0.930683 0.356578 0.074148 Sn\n0.856536 0.930683 0.074106 Sn\n0.717570 0.074148 0.643464 Sn\n0.921288 0.262566 0.841511 Sn\n0.717570 0.143422 0.074106 Sn\n0.578946 0.841511 0.420224 Sn\n0.229977 0.076932 0.153542 Sn\n0.420224 0.578946 0.841511 Sn\n0.356578 0.074148 0.930683 Sn\n0.921288 0.158722 0.079776 Sn\n0.923209 0.845655 0.577152 Sn\n0.074106 0.856536 0.930683 Sn\n0.423068 0.653045 0.076610 Sn\n0.143422 0.569317 0.425852 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{
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C\n0.040602 0.953712 0.372209 C\n0.079370 0.814602 0.260970 C\n0.121079 0.257402 0.544002 C\n0.572578 0.992133 0.288363 C\n0.757402 0.621079 0.044002 C\n0.242598 0.378921 0.955998 C\n0.492133 0.072578 0.788363 C\n0.072578 0.788363 0.492133 C\n",
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{
"id": "mp-1244944",
"created_at": "2022-09-04T14:43:12.793548Z",
"structure_string": "Ti50 O50\n1.0\n10.666347 0.086589 -0.133540\n0.096488 10.248139 -0.029929\n-0.131081 -0.038211 10.893852\nTi O\n50 50\ndirect\n0.339176 0.357613 0.171484 Ti\n0.582092 0.878194 0.367429 Ti\n0.528039 0.043498 0.176231 Ti\n0.832545 0.981467 0.808257 Ti\n0.367363 0.147624 0.991099 Ti\n0.577269 0.998973 0.917820 Ti\n0.725093 0.774470 0.965273 Ti\n0.185245 0.271400 0.393075 Ti\n0.113064 0.803098 0.346697 Ti\n0.255236 0.035108 0.248195 Ti\n0.108584 0.102407 0.858376 Ti\n0.539845 0.645286 0.123687 Ti\n0.363709 0.727909 0.286580 Ti\n0.011226 0.056846 0.324566 Ti\n0.349300 0.485716 0.396217 Ti\n0.032438 0.489307 0.773589 Ti\n0.539641 0.658824 0.497211 Ti\n0.519696 0.705816 0.850567 Ti\n0.253985 0.651648 0.862773 Ti\n0.154015 0.363793 0.956941 Ti\n0.221512 0.298410 0.682112 Ti\n0.777745 0.539151 0.034822 Ti\n0.742395 0.619313 0.689262 Ti\n0.994120 0.767216 0.831151 Ti\n0.074725 0.880822 0.083898 Ti\n0.046856 0.596037 0.041945 Ti\n0.586657 0.905681 0.657434 Ti\n0.052843 0.247959 0.147657 Ti\n0.858560 0.940403 0.549529 Ti\n0.364604 0.866981 0.027310 Ti\n0.336274 0.937739 0.769225 Ti\n0.681387 0.279227 0.145362 Ti\n0.684529 0.499965 0.346319 Ti\n0.983744 0.245816 0.627060 Ti\n0.378914 0.380759 0.862117 Ti\n0.369556 0.936368 0.481176 Ti\n0.916932 0.541272 0.522787 Ti\n0.447834 0.230812 0.421405 Ti\n0.122110 0.918608 0.608159 Ti\n0.079634 0.509926 0.295479 Ti\n0.489272 0.418698 0.619439 Ti\n0.809598 0.043438 0.141224 Ti\n0.263117 0.708825 0.551573 Ti\n0.886800 0.286610 0.909054 Ti\n0.733015 0.111717 0.372318 Ti\n0.896282 0.693245 0.231265 Ti\n0.742825 0.259303 0.664670 Ti\n0.622968 0.406827 0.846615 Ti\n0.507017 0.170770 0.731686 Ti\n0.907406 0.315737 0.362381 Ti\n0.215818 0.632877 0.371076 O\n0.302316 0.111942 0.410873 O\n0.387478 0.571198 0.564228 O\n0.132128 0.437589 0.130264 O\n0.168142 0.091135 0.679533 O\n0.561527 0.246969 0.565880 O\n0.666050 0.069330 0.752837 O\n0.019577 0.928943 0.459991 O\n0.075974 0.418292 0.610584 O\n0.761232 0.966204 0.972512 O\n0.142207 0.745048 0.974133 O\n0.249381 0.994563 0.936827 O\n0.883836 0.521028 0.328202 O\n0.510400 0.240520 0.898765 O\n0.716165 0.305341 0.330476 O\n0.031412 0.195896 0.453076 O\n0.550475 0.860324 0.047958 O\n0.828198 0.121912 0.547791 O\n0.587064 0.718934 0.669192 O\n0.552226 0.092765 0.362008 O\n0.963971 0.901235 0.696734 O\n0.693924 0.918383 0.499985 O\n0.928711 0.634070 0.699479 O\n0.952506 0.877218 0.223768 O\n0.314494 0.332995 0.525694 O\n0.402195 0.670738 0.987736 O\n0.876573 0.203641 0.075806 O\n0.955507 0.456690 0.939969 O\n0.218709 0.468446 0.795076 O\n0.431219 0.024837 0.630923 O\n0.564849 0.692244 0.312302 O\n0.901586 0.701245 0.969451 O\n0.227411 0.840838 0.184088 O\n0.853905 0.364204 0.533282 O\n0.706623 0.595044 0.865838 O\n0.670187 0.443576 0.672417 O\n0.725468 0.354244 0.984668 O\n0.000909 0.953193 0.922236 O\n0.254883 0.230931 0.857151 O\n0.199038 0.772890 0.720439 O\n0.389677 0.538212 0.219006 O\n0.733738 0.613921 0.498289 O\n0.649583 0.481427 0.170674 O\n0.916610 0.155076 0.779130 O\n0.697168 0.956189 0.247012 O\n0.467349 0.522214 0.787817 O\n0.735963 0.699534 0.136317 O\n0.491473 0.239063 0.144109 O\n0.418010 0.918901 0.290119 O\n0.089413 0.061653 0.149317 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.454019641484404,
"density_atomic": 0.083996383820266,
"volume": 1190.5274423953567,
"volume_molar": 7.16952383674763,
"formula_full": "Ti50 O50",
"formula_reduced": "TiO",
"formula_anonymous": "AB",
"energy": -902.77340351,
"energy_per_atom": -9.0277340351,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -868.42340351,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0250303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.865000Z",
"spacegroup": 1
}
]
}