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{
"id": "mp-1245065",
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"structure_string": "Al40 O60\n1.0\n10.664420 -0.867937 0.206997\n-0.876286 10.166392 -0.352116\n0.197406 -0.367911 10.256640\nAl O\n40 60\ndirect\n0.718816 0.023046 0.833922 Al\n0.753972 0.031724 0.402905 Al\n0.268120 0.382841 0.208604 Al\n0.985726 0.423389 0.506238 Al\n0.821215 0.982797 0.135821 Al\n0.316184 0.862095 0.122056 Al\n0.185439 0.946994 0.513922 Al\n0.171793 0.255503 0.614014 Al\n0.235099 0.246804 0.900563 Al\n0.490674 0.325332 0.054222 Al\n0.446149 0.478013 0.640261 Al\n0.325260 0.965492 0.839949 Al\n0.538875 0.969317 0.619049 Al\n0.948425 0.009793 0.654324 Al\n0.527593 0.062285 0.328038 Al\n0.635047 0.726865 0.748703 Al\n0.013857 0.254316 0.094874 Al\n0.715588 0.737838 0.276451 Al\n0.224163 0.088171 0.246898 Al\n0.575821 0.865246 0.031146 Al\n0.934585 0.192608 0.840837 Al\n0.416711 0.600762 0.932883 Al\n0.816238 0.715056 0.967112 Al\n0.182228 0.652771 0.342891 Al\n0.073126 0.970275 0.994971 Al\n0.414307 0.206688 0.627425 Al\n0.129527 0.517545 0.804686 Al\n0.551282 0.596740 0.141102 Al\n0.884784 0.472693 0.021668 Al\n0.062051 0.779754 0.749678 Al\n0.640303 0.286386 0.777363 Al\n0.471573 0.305455 0.342720 Al\n0.447083 0.565684 0.386694 Al\n0.307166 0.732334 0.606952 Al\n0.715449 0.499740 0.515701 Al\n0.880794 0.517297 0.293318 Al\n0.124351 0.582490 0.071349 Al\n0.839973 0.543820 0.744027 Al\n0.005255 0.111911 0.379124 Al\n0.703574 0.219791 0.120541 Al\n0.918200 0.877340 0.038771 O\n0.073661 0.169134 0.223776 O\n0.619937 0.276879 0.961210 O\n0.062966 0.278097 0.479543 O\n0.537887 0.228781 0.190794 O\n0.955979 0.332545 0.953576 O\n0.404731 0.902768 0.967129 O\n0.128525 0.009880 0.378682 O\n0.505446 0.492338 0.998483 O\n0.049213 0.887108 0.616751 O\n0.257596 0.102128 0.586842 O\n0.039394 0.555890 0.396017 O\n0.878222 0.979674 0.297781 O\n0.655745 0.025146 0.995753 O\n0.675790 0.878853 0.182279 O\n0.038456 0.165764 0.702465 O\n0.154590 0.896316 0.859990 O\n0.724555 0.637498 0.641011 O\n0.463236 0.719989 0.074877 O\n0.380997 0.890528 0.677927 O\n0.196318 0.972093 0.107302 O\n0.988799 0.480331 0.677158 O\n0.469222 0.447341 0.231789 O\n0.857115 0.148561 0.090952 O\n0.907094 0.722123 0.799612 O\n0.305531 0.249790 0.299268 O\n0.327046 0.134895 0.827107 O\n0.030767 0.577632 0.929631 O\n0.546059 0.454613 0.468135 O\n0.178748 0.670850 0.708898 O\n0.551119 0.685741 0.307591 O\n0.238434 0.788005 0.466264 O\n0.781213 0.630870 0.375170 O\n0.286323 0.532662 0.327242 O\n0.874735 0.061928 0.520018 O\n0.881125 0.000029 0.814719 O\n0.193088 0.360723 0.785215 O\n0.493954 0.352439 0.731078 O\n0.404985 0.620498 0.549044 O\n0.965137 0.588299 0.153725 O\n0.693482 0.127107 0.290271 O\n0.733136 0.404254 0.667517 O\n0.209196 0.717113 0.181716 O\n0.801311 0.385669 0.162677 O\n0.318870 0.298962 0.048365 O\n0.545475 0.128281 0.689416 O\n0.833620 0.409963 0.433267 O\n0.385964 0.977641 0.251938 O\n0.722638 0.649821 0.120991 O\n0.640803 0.898145 0.712257 O\n0.786867 0.533157 0.911830 O\n0.772455 0.189365 0.790210 O\n0.482265 0.180063 0.451588 O\n0.481458 0.623626 0.771525 O\n0.325423 0.348560 0.571814 O\n0.125838 0.413127 0.136228 O\n0.675689 0.775521 0.913517 O\n0.084143 0.147132 0.961064 O\n0.254144 0.577031 0.941246 O\n0.594948 0.958829 0.453605 O\n",
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"formula_full": "Al40 O60",
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},
{
"id": "mp-1245023",
"created_at": "2022-09-04T14:46:24.692026Z",
"structure_string": "Al40 O60\n1.0\n10.059809 0.318195 -0.101584\n0.326922 10.080617 0.253408\n-0.095981 0.245568 10.890832\nAl O\n40 60\ndirect\n0.762947 0.449355 0.616060 Al\n0.872042 0.680105 0.604204 Al\n0.181599 0.985235 0.479090 Al\n0.568385 0.550940 0.922568 Al\n0.804279 0.555928 0.307941 Al\n0.188733 0.707868 0.561578 Al\n0.329504 0.302854 0.481023 Al\n0.898886 0.303229 0.274255 Al\n0.365564 0.517777 0.144642 Al\n0.910284 0.267917 0.810783 Al\n0.490984 0.579008 0.424050 Al\n0.349571 0.766719 0.990599 Al\n0.609338 0.270386 0.462850 Al\n0.937487 0.929182 0.638829 Al\n0.631020 0.838699 0.852788 Al\n0.087695 0.728203 0.830712 Al\n0.454517 0.028822 0.391299 Al\n0.158735 0.314876 0.746678 Al\n0.346657 0.890367 0.744076 Al\n0.659147 0.950799 0.603728 Al\n0.670977 0.162194 0.757816 Al\n0.999592 0.647711 0.134700 Al\n0.020964 0.445666 0.501855 Al\n0.981940 0.923886 0.271663 Al\n0.263390 0.798290 0.272030 Al\n0.894883 0.171931 0.497544 Al\n0.803060 0.064652 0.019512 Al\n0.650465 0.347290 0.118407 Al\n0.375467 0.164654 0.904736 Al\n0.492070 0.632250 0.662664 Al\n0.728469 0.059261 0.263825 Al\n0.559417 0.957329 0.059571 Al\n0.713919 0.792209 0.274850 Al\n0.465583 0.342174 0.717198 Al\n0.280968 0.030885 0.128655 Al\n0.129592 0.015928 0.851482 Al\n0.118958 0.256073 0.029227 Al\n0.147133 0.215926 0.285536 Al\n0.849332 0.540738 0.897051 Al\n0.165985 0.523885 0.308065 Al\n0.103848 0.042802 0.318165 O\n0.230304 0.355985 0.349111 O\n0.020540 0.372317 0.649920 O\n0.777699 0.821408 0.650167 O\n0.768800 0.321777 0.500008 O\n0.816294 0.137584 0.873933 O\n0.006246 0.295350 0.415471 O\n0.027516 0.049230 0.547410 O\n0.584045 0.141591 0.358939 O\n0.141415 0.559637 0.466652 O\n0.242629 0.297459 0.900683 O\n0.242153 0.888337 0.618987 O\n0.792622 0.070629 0.606894 O\n0.972065 0.376363 0.919268 O\n0.159557 0.631170 0.718533 O\n0.518258 0.233170 0.844094 O\n0.540285 0.919910 0.496749 O\n0.249192 0.204700 0.155562 O\n0.755416 0.323441 0.736171 O\n0.198677 0.819126 0.418748 O\n0.841037 0.153097 0.341475 O\n0.061228 0.170048 0.780247 O\n0.983133 0.650925 0.958991 O\n0.010350 0.899995 0.794317 O\n0.555005 0.231944 0.616381 O\n0.614815 0.929294 0.212482 O\n0.616352 0.554337 0.572393 O\n0.848122 0.559281 0.725336 O\n0.072922 0.774134 0.221909 O\n0.357813 0.958202 0.278339 O\n0.706598 0.935632 0.975094 O\n0.356572 0.621583 0.289280 O\n0.474255 0.394708 0.434914 O\n0.004254 0.777916 0.570044 O\n0.863685 0.552998 0.486708 O\n0.014549 0.270909 0.163678 O\n0.820254 0.686496 0.186003 O\n0.376380 0.642578 0.540707 O\n0.186331 0.540166 0.141050 O\n0.638125 0.647156 0.340736 O\n0.279617 0.845275 0.111674 O\n0.703384 0.442975 0.985448 O\n0.419349 0.602575 0.006391 O\n0.696878 0.171928 0.116675 O\n0.306496 0.047997 0.805686 O\n0.236824 0.816126 0.870496 O\n0.494881 0.842265 0.962350 O\n0.823217 0.895551 0.352006 O\n0.487427 0.391224 0.146946 O\n0.751725 0.404844 0.244611 O\n0.138893 0.069679 0.005480 O\n0.491402 0.779451 0.741604 O\n0.490366 0.500346 0.780345 O\n0.609057 0.994318 0.754028 O\n0.301814 0.331577 0.645628 O\n0.983350 0.513322 0.269425 O\n0.426344 0.075947 0.041273 O\n0.692765 0.667956 0.887313 O\n0.311129 0.125245 0.459871 O\n0.889333 0.999809 0.147664 O\n",
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],
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"formula_full": "Al40 O60",
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{
"id": "mp-1245215",
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"structure_string": "Al36 O18\n1.0\n5.605583 0.064038 -0.018773\n2.858849 4.931244 0.027185\n-0.141646 0.358814 50.173018\nAl O\n36 18\nSelective dynamics\ndirect\n0.492068 0.507948 0.001058 T T T Al\n0.992314 0.507576 0.001381 T T T Al\n0.492367 0.007719 0.001258 T T T Al\n0.162726 0.170450 0.048738 T T T Al\n0.163628 0.671100 0.048585 T T T Al\n0.663246 0.670335 0.048749 T T T Al\n0.664311 0.171439 0.048600 T T T Al\n0.333325 0.333350 0.095239 F F F Al\n0.333325 0.833350 0.095239 F F F Al\n0.833325 0.833350 0.095239 F F F Al\n0.833325 0.333350 0.095239 F F F Al\n0.999992 0.500017 0.142858 F F F Al\n0.499992 0.500017 0.142858 F F F Al\n0.499992 0.000017 0.142858 F F F Al\n0.999992 0.000017 0.142858 F F F Al\n0.177437 0.165990 0.188460 T T T Al\n0.673616 0.160473 0.189026 T T T Al\n0.677631 0.667830 0.188673 T T T Al\n0.173567 0.662641 0.189506 T T T Al\n0.853626 0.331445 0.232936 T T T Al\n0.356565 0.835838 0.233365 T T T Al\n0.359403 0.336526 0.239022 T T T Al\n0.859166 0.844007 0.241187 T T T Al\n0.953089 0.428234 0.281365 T T T Al\n0.508618 0.952835 0.293816 T T T Al\n0.430689 0.442046 0.309035 T T T Al\n0.977319 0.984540 0.324831 T T T Al\n0.254887 0.704178 0.368855 T T T Al\n0.789378 0.285973 0.381935 T T T Al\n0.647919 0.831395 0.385101 T T T Al\n0.220200 0.380731 0.416415 T T T Al\n0.193740 0.936450 0.430013 T T T Al\n0.090522 0.668003 0.475912 T T T Al\n0.500731 0.078667 0.477468 T T T Al\n0.816147 0.348055 0.486497 T T T Al\n0.992173 0.007870 0.001026 T T T Al\n0.338487 0.327779 0.279463 T T T O\n0.853443 0.799716 0.278310 T T T O\n0.624605 0.590738 0.300888 T T T O\n0.132141 0.100920 0.302280 T T T O\n0.621147 0.100042 0.321805 T T T O\n0.183470 0.631813 0.333372 T T T O\n0.027298 0.055908 0.358953 T T T O\n0.622412 0.592809 0.361572 T T T O\n0.017422 0.649618 0.389158 T T T O\n0.527532 0.193601 0.390178 T T T O\n0.403910 0.772637 0.401833 T T T O\n0.965328 0.259398 0.412370 T T T O\n0.167182 0.646107 0.439818 T T T O\n0.375541 0.098604 0.442780 T T T O\n0.864007 0.039347 0.471579 T T T O\n0.759849 0.686803 0.482275 T T T O\n0.443423 0.445300 0.487683 T T T O\n0.177641 0.187322 0.494087 T T T O\n",
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"spacegroup": 1
},
{
"id": "mp-1244954",
"created_at": "2022-09-04T14:43:06.089827Z",
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"elements": [
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},
{
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"structure_string": "Al16 O24\n1.0\n-4.488270 4.488270 4.488270\n4.488270 -4.488270 4.488270\n4.488270 4.488270 -4.488270\nAl O\n16 24\ndirect\n0.500000 0.000000 0.000000 Al\n0.962242 0.250000 0.212242 Al\n0.787758 0.037758 0.750000 Al\n0.712242 0.462242 0.250000 Al\n0.750000 0.787758 0.037758 Al\n0.750000 0.287758 0.537758 Al\n0.462242 0.250000 0.712242 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.537758 0.750000 0.287758 Al\n0.250000 0.712242 0.462242 Al\n0.250000 0.212242 0.962242 Al\n0.287758 0.537758 0.750000 Al\n0.212242 0.962242 0.250000 Al\n0.037758 0.750000 0.787758 Al\n0.770866 0.046032 0.497436 O\n0.729134 0.226570 0.275166 O\n0.273430 0.002564 0.048596 O\n0.953968 0.502564 0.229134 O\n0.453968 0.224834 0.451404 O\n0.773430 0.724834 0.270866 O\n0.048596 0.273430 0.002564 O\n0.451404 0.453968 0.224834 O\n0.724834 0.270866 0.773430 O\n0.775166 0.548596 0.546032 O\n0.002564 0.048596 0.273430 O\n0.497436 0.770866 0.046032 O\n0.997436 0.951404 0.726570 O\n0.224834 0.451404 0.453968 O\n0.275166 0.729134 0.226570 O\n0.502564 0.229134 0.953968 O\n0.548596 0.546032 0.775166 O\n0.951404 0.726570 0.997436 O\n0.546032 0.775166 0.548596 O\n0.226570 0.275166 0.729134 O\n0.046032 0.497436 0.770866 O\n0.726570 0.997436 0.951404 O\n0.229134 0.953968 0.502564 O\n0.270866 0.773430 0.724834 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
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],
"chemical_system": "Al-O",
"density": 3.745220877449811,
"density_atomic": 0.11060202426087175,
"volume": 361.6570335607411,
"volume_molar": 5.444873907367068,
"formula_full": "Al16 O24",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -314.55173225,
"energy_per_atom": -7.86379330625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.06373225,
"band_gap": 5.2156,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.028000Z",
"spacegroup": 206
},
{
"id": "mp-755066",
"created_at": "2022-09-04T14:46:30.326373Z",
"structure_string": "Al8 O12\n1.0\n11.553381 0.000000 0.000000\n0.000000 3.400059 0.000000\n0.000000 1.576751 4.963148\nAl O\n8 12\ndirect\n0.662467 0.386823 0.690683 Al\n0.944527 0.160924 0.713264 Al\n0.444527 0.839076 0.786736 Al\n0.162467 0.613177 0.809317 Al\n0.837533 0.386823 0.190683 Al\n0.555473 0.160924 0.213264 Al\n0.055473 0.839076 0.286736 Al\n0.337533 0.613177 0.309317 Al\n0.614656 0.944213 0.560959 O\n0.804326 0.338391 0.541028 O\n0.498219 0.326529 0.815899 O\n0.998219 0.673471 0.684101 O\n0.114656 0.055787 0.939041 O\n0.304326 0.661609 0.958972 O\n0.695674 0.338391 0.041028 O\n0.885344 0.944213 0.060959 O\n0.001781 0.326529 0.315899 O\n0.501781 0.673471 0.184101 O\n0.195674 0.661609 0.458972 O\n0.385344 0.055787 0.439041 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.4736941803183696,
"density_atomic": 0.1025834311454625,
"volume": 194.96325845876763,
"volume_molar": 5.870480927334796,
"formula_full": "Al8 O12",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -156.09631451,
"energy_per_atom": -7.804815725500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.85231451,
"band_gap": 4.176499999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.282000Z",
"spacegroup": 14
}
]
}