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{
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"results": [
{
"id": "mp-725554",
"created_at": "2022-09-04T14:42:03.371128Z",
"structure_string": "Rb2 Se2 O6\n1.0\n5.505499 0.000000 0.000000\n-0.268428 5.765323 0.000000\n-2.276739 -2.338829 6.630699\nRb Se O\n2 2 6\ndirect\n0.129993 0.360185 0.778633 Rb\n0.870007 0.639815 0.221367 Rb\n0.447414 0.160908 0.291664 Se\n0.552586 0.839092 0.708336 Se\n0.768507 0.167525 0.343538 O\n0.231493 0.832475 0.656462 O\n0.356221 0.405390 0.222433 O\n0.643779 0.594610 0.777567 O\n0.284652 0.891954 0.119483 O\n0.715348 0.108046 0.880517 O\n",
"nsites": 10,
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"elements": [
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"chemical_system": "O-Rb-Se",
"density": 3.3520239990164096,
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"volume": 210.46488441913135,
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"formula_full": "Rb2 Se2 O6",
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"spacegroup": 2
},
{
"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,
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"elements": [
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"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,
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"energy_uncorrected": -724.77108953,
"band_gap": 3.1895999999999995,
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"updated_at": "2021-11-28T01:35:36.867000Z",
"spacegroup": 1
},
{
"id": "mp-568411",
"created_at": "2022-09-04T14:42:03.386259Z",
"structure_string": "Th4 Ga2\n1.0\n-3.763198 3.763198 2.945870\n3.763198 -3.763198 2.945870\n3.763198 3.763198 -2.945870\nTh Ga\n4 2\ndirect\n0.658503 0.158503 0.817006 Th\n0.341497 0.841497 0.182994 Th\n0.841497 0.658503 0.500000 Th\n0.158503 0.341497 0.500000 Th\n0.750000 0.750000 0.000000 Ga\n0.250000 0.250000 0.000000 Ga\n",
"nsites": 6,
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"elements": [
"Th",
"Ga"
],
"chemical_system": "Ga-Th",
"density": 10.623539551056213,
"density_atomic": 0.035955351837970405,
"volume": 166.8736277992346,
"volume_molar": 16.748941262314,
"formula_full": "Th4 Ga2",
"formula_reduced": "Th2Ga",
"formula_anonymous": "AB2",
"energy": -37.91127213,
"energy_per_atom": -6.318545355,
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"updated_at": "2021-11-28T01:35:42.921000Z",
"spacegroup": 140
},
{
"id": "mp-1044615",
"created_at": "2022-09-04T14:42:03.396338Z",
"structure_string": "Cr13 Si2 Sb2 O28\n1.0\n5.567132 0.042509 1.358851\n1.774485 8.434335 0.434892\n0.113469 0.024037 11.677860\nCr Si Sb O\n13 2 2 28\ndirect\n0.935612 0.625740 0.691681 Cr\n0.655638 0.349359 0.133862 Cr\n0.372795 0.374392 0.691820 Cr\n0.062560 0.372650 0.308977 Cr\n0.347338 0.648751 0.865606 Cr\n0.284175 0.998794 0.432276 Cr\n0.209566 0.648686 0.133816 Cr\n0.001594 0.999057 0.000278 Cr\n0.426910 0.999159 0.147837 Cr\n0.792139 0.349502 0.867434 Cr\n0.625596 0.623840 0.307813 Cr\n0.574618 0.999392 0.852549 Cr\n0.716726 0.999330 0.568148 Cr\n0.249532 0.319719 0.999410 Si\n0.754011 0.678862 0.001048 Si\n0.850694 0.998535 0.298395 Sb\n0.150621 0.999485 0.702049 Sb\n0.739429 0.392783 0.280516 O\n0.150210 0.368203 0.429364 O\n0.959330 0.347583 0.998712 O\n0.346562 0.127499 0.000138 O\n0.849799 0.630754 0.570781 O\n0.258375 0.605291 0.720316 O\n0.006059 0.103702 0.567241 O\n0.994889 0.894427 0.433291 O\n0.656173 0.870995 0.000283 O\n0.161178 0.882106 0.136019 O\n0.287083 0.397169 0.118699 O\n0.979517 0.606583 0.277788 O\n0.428489 0.894479 0.567341 O\n0.705267 0.114634 0.136441 O\n0.593983 0.602208 0.120417 O\n0.044240 0.650981 0.001905 O\n0.297129 0.883640 0.863820 O\n0.841146 0.116078 0.864515 O\n0.572657 0.103575 0.432955 O\n0.168889 0.126360 0.282037 O\n0.830515 0.872122 0.718360 O\n0.408985 0.396155 0.879825 O\n0.453184 0.126169 0.718300 O\n0.578248 0.365916 0.570038 O\n0.715745 0.601161 0.882048 O\n0.546418 0.872502 0.281999 O\n0.018604 0.391618 0.722010 O\n0.418799 0.633982 0.429347 O\n",
"nsites": 45,
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"elements": [
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"Sb",
"O"
],
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"density": 4.328408718531154,
"density_atomic": 0.08239417908222366,
"volume": 546.1550864545071,
"volume_molar": 7.308939572042247,
"formula_full": "Cr13 Si2 Sb2 O28",
"formula_reduced": "Cr13Si2(SbO14)2",
"formula_anonymous": "A2B2C13D28",
"energy": -374.2333279400001,
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"spacegroup": 12
},
{
"id": "mp-774587",
"created_at": "2022-09-04T14:42:03.403571Z",
"structure_string": "Li4 Mn3 Ni3 Sn2 O16\n1.0\n2.905089 5.159385 0.000000\n-2.905089 5.159385 0.000000\n0.000000 0.324587 9.653447\nLi Mn Ni Sn O\n4 3 3 2 16\ndirect\n0.661719 0.661719 0.109358 Li\n0.997308 0.997308 0.006884 Li\n0.002391 0.002391 0.504344 Li\n0.331621 0.331621 0.608797 Li\n0.338640 0.831649 0.784842 Mn\n0.831649 0.338640 0.784842 Mn\n0.169907 0.169907 0.283324 Mn\n0.830478 0.830478 0.784827 Ni\n0.168690 0.662320 0.285737 Ni\n0.662320 0.168690 0.285737 Ni\n0.671903 0.671903 0.506804 Sn\n0.334990 0.334990 0.009714 Sn\n0.325602 0.850453 0.399448 O\n0.516383 0.516383 0.669172 O\n0.654985 0.654985 0.890482 O\n0.009607 0.009607 0.690991 O\n0.002461 0.002461 0.195114 O\n0.850453 0.325602 0.399448 O\n0.503632 0.965776 0.661593 O\n0.965776 0.503632 0.661593 O\n0.159089 0.159089 0.894607 O\n0.848249 0.848249 0.399899 O\n0.027599 0.471877 0.160604 O\n0.471877 0.027599 0.160604 O\n0.331230 0.331230 0.384217 O\n0.167098 0.683484 0.900771 O\n0.479425 0.479425 0.167572 O\n0.683484 0.167098 0.900771 O\n",
"nsites": 28,
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"Mn",
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],
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"density": 4.946764110762976,
"density_atomic": 0.09675830247701994,
"volume": 289.3808519082896,
"volume_molar": 6.223900798001553,
"formula_full": "Li4 Mn3 Ni3 Sn2 O16",
"formula_reduced": "Li4Mn3Ni3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -191.17633004,
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"updated_at": "2021-11-28T01:35:39.017000Z",
"spacegroup": 8
},
{
"id": "mp-1100874",
"created_at": "2022-09-04T14:42:03.414623Z",
"structure_string": "Y4 B4 O12\n1.0\n4.520379 0.000000 0.000000\n-4.520379 6.480664 0.000000\n0.000000 0.000000 8.475540\nY B O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.330131 0.866815 0.250000 B\n0.403498 0.366815 0.250000 B\n0.596502 0.633185 0.750000 B\n0.669869 0.133185 0.750000 B\n0.419787 0.822335 0.106039 O\n0.419787 0.822335 0.393961 O\n0.229752 0.543006 0.750000 O\n0.856260 0.043006 0.750000 O\n0.224884 0.322335 0.106039 O\n0.775116 0.677665 0.893961 O\n0.775116 0.677665 0.606039 O\n0.224884 0.322335 0.393961 O\n0.143740 0.956994 0.250000 O\n0.770248 0.456994 0.250000 O\n0.580213 0.177665 0.893961 O\n0.580213 0.177665 0.606039 O\n",
"nsites": 20,
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"elements": [
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"density": 3.9515920469892225,
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"volume": 248.2914312338085,
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"formula_full": "Y4 B4 O12",
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},
{
"id": "mp-1029921",
"created_at": "2022-09-04T14:42:03.437636Z",
"structure_string": "Ca6 Al6 N10\n1.0\n5.675883 0.000000 0.000000\n-0.708699 6.916311 0.000000\n-2.094689 -2.838322 7.561444\nCa Al N\n6 6 10\ndirect\n0.810635 0.423768 0.606296 Ca\n0.189365 0.576232 0.393704 Ca\n0.665707 0.862306 0.883401 Ca\n0.334293 0.137694 0.116599 Ca\n0.662287 0.641049 0.201094 Ca\n0.337713 0.358951 0.798906 Ca\n0.906219 0.314096 0.969378 Al\n0.093781 0.685904 0.030622 Al\n0.706668 0.953224 0.570720 Al\n0.293332 0.046776 0.429280 Al\n0.126305 0.876506 0.710531 Al\n0.873695 0.123494 0.289469 Al\n0.965224 0.103457 0.785295 N\n0.034776 0.896543 0.214705 N\n0.838084 0.709138 0.516239 N\n0.161916 0.290862 0.483761 N\n0.762607 0.522192 0.897223 N\n0.237393 0.477808 0.102777 N\n0.387754 0.935861 0.613847 N\n0.612246 0.064139 0.386153 N\n0.254991 0.776304 0.890984 N\n0.745009 0.223696 0.109016 N\n",
"nsites": 22,
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"formula_full": "Ca6 Al6 N10",
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"spacegroup": 2
},
{
"id": "mp-865847",
"created_at": "2022-09-04T14:42:47.269002Z",
"structure_string": "Lu2 Cu1 Pt1\n1.0\n0.000000 3.400630 3.400630\n3.400630 0.000000 3.400630\n3.400630 3.400630 0.000000\nLu Cu Pt\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Pt\n",
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{
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