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{
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{
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{
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{
"id": "mp-27726",
"created_at": "2022-09-04T14:41:59.119833Z",
"structure_string": "S2 O4\n1.0\n3.249491 -3.493716 0.000000\n3.249491 3.493716 0.000000\n0.000000 0.000000 6.691266\nS O\n2 4\ndirect\n0.359902 0.640098 0.500000 S\n0.859902 0.140098 0.000000 S\n0.606453 0.671545 0.373521 O\n0.328455 0.393547 0.626479 O\n0.106453 0.171545 0.126479 O\n0.828455 0.893547 0.873521 O\n",
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{
"id": "mp-978511",
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"structure_string": "Sm1 Pa3\n1.0\n4.726050 0.000000 0.000000\n0.000000 4.726050 0.000000\n0.000000 0.000000 4.726050\nSm Pa\n1 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.500000 0.500000 Pa\n0.500000 0.000000 0.500000 Pa\n0.500000 0.500000 0.000000 Pa\n",
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{
"id": "mp-922",
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"structure_string": "Co1 Pt3\n1.0\n3.889771 0.000000 0.000000\n0.000000 3.889771 0.000000\n0.000000 0.000000 3.889771\nCo Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n",
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{
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"created_at": "2022-09-04T14:42:02.941060Z",
"structure_string": "Ce16 Se32\n1.0\n12.980050 0.000000 0.000000\n0.000000 14.830207 0.000000\n0.000000 0.153777 14.834283\nCe Se\n16 32\ndirect\n0.374269 0.835050 0.852180 Ce\n0.874269 0.164950 0.647820 Ce\n0.625731 0.164950 0.147820 Ce\n0.125731 0.835050 0.352180 Ce\n0.902280 0.341806 0.342755 Ce\n0.402280 0.658194 0.157245 Ce\n0.097720 0.658194 0.657245 Ce\n0.597720 0.341806 0.842755 Ce\n0.148804 0.405193 0.088131 Ce\n0.648804 0.594807 0.411869 Ce\n0.851196 0.594807 0.911869 Ce\n0.351196 0.405193 0.588131 Ce\n0.634294 0.895822 0.594469 Ce\n0.134294 0.104178 0.905531 Ce\n0.365706 0.104178 0.405531 Ce\n0.865706 0.895822 0.094469 Ce\n0.771282 0.276691 0.216377 Se\n0.271282 0.723309 0.283623 Se\n0.228718 0.723309 0.783623 Se\n0.728718 0.276691 0.716377 Se\n0.000000 0.500000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n0.500000 0.000000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n0.924755 0.218239 0.477987 Se\n0.424755 0.781761 0.022013 Se\n0.075245 0.781761 0.522013 Se\n0.575245 0.218239 0.977987 Se\n0.692526 0.752965 0.493984 Se\n0.192526 0.247035 0.006016 Se\n0.307474 0.247035 0.506016 Se\n0.807474 0.752965 0.993984 Se\n0.304055 0.007366 0.861510 Se\n0.804055 0.992634 0.638490 Se\n0.695945 0.992634 0.138490 Se\n0.195945 0.007366 0.361510 Se\n0.828606 0.500514 0.407703 Se\n0.328606 0.499486 0.092297 Se\n0.171394 0.499486 0.592297 Se\n0.671394 0.500514 0.907703 Se\n0.086992 0.370666 0.260480 Se\n0.586992 0.629334 0.239520 Se\n0.913008 0.629334 0.739520 Se\n0.413008 0.370666 0.760480 Se\n0.546300 0.832076 0.748261 Se\n0.046300 0.167924 0.751739 Se\n0.453700 0.167924 0.251739 Se\n0.953700 0.832076 0.248261 Se\n",
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{
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"id": "mp-1244928",
"created_at": "2022-09-04T14:42:03.384249Z",
"structure_string": "Al40 O60\n1.0\n10.318337 -0.282995 -0.097961\n-0.280144 9.891833 -0.453298\n-0.077498 -0.421160 11.163493\nAl O\n40 60\ndirect\n0.825204 0.381591 0.766959 Al\n0.610775 0.813527 0.181922 Al\n0.632310 0.748338 0.738223 Al\n0.092378 0.732040 0.335567 Al\n0.894765 0.511503 0.189910 Al\n0.302535 0.870391 0.525377 Al\n0.050231 0.621050 0.723363 Al\n0.012579 0.204640 0.564834 Al\n0.546426 0.273992 0.160914 Al\n0.817875 0.256382 0.007888 Al\n0.315630 0.594812 0.465238 Al\n0.211815 0.414759 0.654240 Al\n0.740301 0.406584 0.429083 Al\n0.849650 0.720807 0.531252 Al\n0.455877 0.985776 0.067320 Al\n0.061151 0.900968 0.662637 Al\n0.137768 0.040887 0.149295 Al\n0.727970 0.925452 0.948781 Al\n0.576067 0.265733 0.620481 Al\n0.479497 0.077656 0.383121 Al\n0.502543 0.018080 0.771429 Al\n0.192991 0.600905 0.940433 Al\n0.873505 0.655638 0.926534 Al\n0.027470 0.987280 0.428453 Al\n0.351818 0.843267 0.241968 Al\n0.423635 0.354895 0.416483 Al\n0.111267 0.321067 0.041231 Al\n0.618776 0.469239 0.859346 Al\n0.040651 0.885917 0.896574 Al\n0.760816 0.083787 0.471295 Al\n0.888396 0.948868 0.214489 Al\n0.599527 0.548229 0.286271 Al\n0.584717 0.804596 0.467034 Al\n0.284399 0.131352 0.981111 Al\n0.328904 0.823492 0.802316 Al\n0.480593 0.684809 0.936749 Al\n0.335294 0.550548 0.183391 Al\n0.063174 0.202831 0.804277 Al\n0.879441 0.220673 0.243420 Al\n0.986230 0.481405 0.442624 Al\n0.059843 0.909849 0.266592 O\n0.204199 0.208749 0.122872 O\n0.756757 0.093709 0.970421 O\n0.905283 0.041395 0.546224 O\n0.475769 0.224459 0.297876 O\n0.919037 0.262440 0.693470 O\n0.184301 0.525087 0.785940 O\n0.147915 0.952620 0.541331 O\n0.743602 0.370526 0.911121 O\n0.954349 0.752509 0.656295 O\n0.385806 0.987226 0.895709 O\n0.152371 0.246484 0.664681 O\n0.897585 0.328428 0.386767 O\n0.563977 0.846804 0.012520 O\n0.466989 0.715123 0.774954 O\n0.608342 0.986149 0.465787 O\n0.523288 0.960970 0.225694 O\n0.955195 0.348256 0.143273 O\n0.871168 0.839530 0.911696 O\n0.163584 0.797989 0.750413 O\n0.076763 0.161233 0.421486 O\n0.976588 0.278412 0.930413 O\n0.453805 0.702336 0.168432 O\n0.031228 0.018553 0.782186 O\n0.840080 0.543181 0.508268 O\n0.456792 0.164356 0.050484 O\n0.911599 0.540549 0.791452 O\n0.208474 0.490997 0.061584 O\n0.191667 0.713078 0.473329 O\n0.208657 0.247969 0.898555 O\n0.721695 0.254226 0.159949 O\n0.338198 0.454509 0.554691 O\n0.501893 0.449791 0.173981 O\n0.015574 0.565660 0.309587 O\n0.817573 0.064747 0.322953 O\n0.967351 0.090286 0.154635 O\n0.140633 0.994356 0.989659 O\n0.430997 0.733912 0.493693 O\n0.328668 0.482013 0.333194 O\n0.940095 0.804419 0.419197 O\n0.757271 0.493734 0.281828 O\n0.704518 0.249105 0.508377 O\n0.232714 0.705266 0.242408 O\n0.574585 0.462689 0.424181 O\n0.689755 0.757364 0.584270 O\n0.545942 0.177271 0.741978 O\n0.658188 0.413891 0.703934 O\n0.767934 0.856012 0.133236 O\n0.691775 0.647783 0.855985 O\n0.634766 0.729846 0.325350 O\n0.381715 0.923405 0.670219 O\n0.642128 0.919844 0.797726 O\n0.080013 0.493922 0.577783 O\n0.483237 0.509924 0.936995 O\n0.448168 0.215684 0.510944 O\n0.862377 0.597632 0.068714 O\n0.315778 0.731194 0.943815 O\n0.055367 0.701762 0.928152 O\n0.299921 0.962288 0.144927 O\n0.352875 0.944297 0.389250 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.9795742060995045,
"density_atomic": 0.08799132265183773,
"volume": 1136.475699946891,
"volume_molar": 6.8440166353997025,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -765.9910895300001,
"energy_per_atom": -7.6599108953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -724.77108953,
"band_gap": 3.1895999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.867000Z",
"spacegroup": 1
}
]
}