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{
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"results": [
{
"id": "mp-1275545",
"created_at": "2022-09-04T14:44:42.460743Z",
"structure_string": "Mg4 Mn2 W2 O12\n1.0\n5.260828 -0.048050 0.036156\n0.030543 5.634425 -0.275968\n-0.050884 -0.358950 7.686347\nMg Mn W O\n4 2 2 12\ndirect\n0.500293 0.068676 0.707077 Mg\n0.000311 0.568681 0.207058 Mg\n0.001311 0.574624 0.705474 Mg\n0.501360 0.074627 0.205480 Mg\n0.999280 0.003905 0.491823 Mn\n0.499525 0.503968 0.991858 Mn\n0.500688 0.476323 0.503980 W\n0.000740 0.976342 0.003976 W\n0.350783 0.435941 0.738408 O\n0.850790 0.935948 0.238401 O\n0.142037 0.942418 0.771725 O\n0.642037 0.442426 0.271728 O\n0.179715 0.262233 0.089095 O\n0.679717 0.762205 0.589102 O\n0.183575 0.618942 0.448758 O\n0.683561 0.118958 0.948749 O\n0.288219 0.797086 0.100312 O\n0.788229 0.297057 0.600321 O\n0.362501 0.145186 0.450846 O\n0.862527 0.645187 0.950828 O\n",
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"elements": [
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],
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"volume": 227.33614993574398,
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"formula_full": "Mg4 Mn2 W2 O12",
"formula_reduced": "Mg2MnWO6",
"formula_anonymous": "ABC2D6",
"energy": -161.10899638,
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"updated_at": "2021-11-28T01:36:43.252000Z",
"spacegroup": 146
},
{
"id": "mp-1245196",
"created_at": "2022-09-04T14:44:11.612329Z",
"structure_string": "Al40 O60\n1.0\n10.625872 0.290030 0.144216\n0.304159 10.539015 -0.277020\n0.151033 -0.279788 10.167740\nAl O\n40 60\ndirect\n0.822510 0.540381 0.643275 Al\n0.686275 0.834171 0.302496 Al\n0.432818 0.717156 0.785647 Al\n0.919404 0.792372 0.039854 Al\n0.848079 0.511879 0.103087 Al\n0.328370 0.003943 0.664434 Al\n0.176728 0.672364 0.542488 Al\n0.053023 0.395269 0.541285 Al\n0.363792 0.292592 0.242537 Al\n0.794805 0.316187 0.853065 Al\n0.545746 0.652197 0.511009 Al\n0.266247 0.455413 0.700379 Al\n0.700085 0.270753 0.608276 Al\n0.707220 0.778960 0.679792 Al\n0.552665 0.996425 0.104578 Al\n0.006956 0.888942 0.592821 Al\n0.308274 0.031614 0.159967 Al\n0.835393 0.027364 0.808528 Al\n0.521374 0.456837 0.815894 Al\n0.515042 0.082231 0.417410 Al\n0.583131 0.080355 0.734370 Al\n0.178142 0.623443 0.961556 Al\n0.021071 0.449246 0.835296 Al\n0.118005 0.805429 0.308865 Al\n0.348526 0.680290 0.136670 Al\n0.459582 0.360013 0.519196 Al\n0.036501 0.207286 0.999867 Al\n0.549705 0.290633 0.019381 Al\n0.944498 0.727225 0.775662 Al\n0.110024 0.089524 0.444069 Al\n0.807124 0.113894 0.366522 Al\n0.566777 0.494461 0.250021 Al\n0.388065 0.833824 0.405844 Al\n0.324290 0.205502 0.911969 Al\n0.283534 0.896504 0.939986 Al\n0.633398 0.690790 0.036352 Al\n0.130796 0.448211 0.183291 Al\n0.069041 0.160021 0.727567 Al\n0.044556 0.020664 0.191145 Al\n0.922182 0.612327 0.367940 Al\n0.955870 0.043923 0.356447 O\n0.104647 0.347707 0.046544 O\n0.715797 0.177298 0.769133 O\n0.957858 0.037239 0.677056 O\n0.450923 0.241309 0.383836 O\n0.804355 0.380564 0.693742 O\n0.175856 0.509816 0.569625 O\n0.406307 0.976908 0.505011 O\n0.605482 0.131828 0.032903 O\n0.079669 0.673130 0.395834 O\n0.336999 0.187343 0.094505 O\n0.061278 0.327874 0.709462 O\n0.064674 0.248575 0.462483 O\n0.721320 0.474589 0.198385 O\n0.305768 0.727880 0.967258 O\n0.868828 0.810151 0.621364 O\n0.454295 0.016819 0.257189 O\n0.891517 0.426694 0.948468 O\n0.778294 0.675305 0.790768 O\n0.095783 0.769224 0.676857 O\n0.187310 0.059280 0.284197 O\n0.921251 0.184799 0.870838 O\n0.508283 0.630505 0.154690 O\n0.894699 0.894226 0.904675 O\n0.705874 0.626629 0.553896 O\n0.415941 0.942621 0.026326 O\n0.972170 0.560736 0.723920 O\n0.181970 0.491696 0.852990 O\n0.290002 0.800354 0.259877 O\n0.168581 0.158143 0.874730 O\n0.642884 0.849879 0.125598 O\n0.337666 0.321692 0.624761 O\n0.491150 0.369398 0.168295 O\n0.975252 0.525445 0.213378 O\n0.758488 0.252659 0.446396 O\n0.953387 0.133900 0.119148 O\n0.178167 0.978076 0.053147 O\n0.333750 0.714872 0.506066 O\n0.508190 0.502018 0.420834 O\n0.113992 0.905595 0.457018 O\n0.550249 0.772826 0.384312 O\n0.417805 0.094945 0.786830 O\n0.217585 0.581205 0.122781 O\n0.571119 0.387769 0.649699 O\n0.536088 0.762641 0.659371 O\n0.646850 0.386672 0.923669 O\n0.391762 0.558435 0.739055 O\n0.802362 0.671272 0.057613 O\n0.545087 0.639383 0.896953 O\n0.818854 0.739551 0.330127 O\n0.323593 0.867361 0.771301 O\n0.582710 0.135239 0.572594 O\n0.922567 0.497440 0.488635 O\n0.423806 0.336387 0.904396 O\n0.186499 0.079666 0.615488 O\n0.015140 0.847679 0.177483 O\n0.685400 0.944819 0.758556 O\n0.029364 0.692993 0.939836 O\n0.235202 0.388703 0.293346 O\n0.681666 0.007314 0.345384 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.9790587930424755,
"density_atomic": 0.08797610172647624,
"volume": 1136.6723239330026,
"volume_molar": 6.845200732720859,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -766.1534608100001,
"energy_per_atom": -7.661534608100001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -724.93346081,
"band_gap": 3.2057,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.466000Z",
"spacegroup": 1
},
{
"id": "mp-1221688",
"created_at": "2022-09-04T14:42:15.868852Z",
"structure_string": "Mn1 Fe4 Cu1 O8\n1.0\n-4.301081 0.000000 -4.301081\n4.301081 -4.301081 0.000000\n-4.301081 -4.301081 0.000000\nMn Fe Cu O\n1 4 1 8\ndirect\n0.250000 0.125000 0.125000 Mn\n0.500236 0.000354 0.499882 Fe\n0.500236 0.499882 0.499882 Fe\n0.999764 0.499882 0.000354 Fe\n0.999764 0.499882 0.499882 Fe\n0.750000 0.875000 0.875000 Cu\n0.973357 0.710036 0.263321 O\n0.973357 0.263321 0.263321 O\n0.526643 0.263321 0.710036 O\n0.526643 0.263321 0.263321 O\n0.021111 0.281666 0.739445 O\n0.021111 0.739445 0.739445 O\n0.478889 0.739445 0.281666 O\n0.478889 0.739445 0.739445 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Mn-O",
"density": 4.9029110461941325,
"density_atomic": 0.0879761951896911,
"volume": 159.13395629140024,
"volume_molar": 6.845193460589284,
"formula_full": "Mn1 Fe4 Cu1 O8",
"formula_reduced": "MnFe4CuO8",
"formula_anonymous": "ABC4D8",
"energy": -108.9714531,
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"updated_at": "2021-11-28T01:35:43.409000Z",
"spacegroup": 216
},
{
"id": "mp-774252",
"created_at": "2022-09-04T14:39:27.536147Z",
"structure_string": "Li4 Cr2 Fe3 Sb3 O16\n1.0\n6.119797 0.000000 0.000000\n-3.011532 5.357903 0.000000\n-0.076968 -0.306119 9.706419\nLi Cr Fe Sb O\n4 2 3 3 16\ndirect\n0.342417 0.675817 0.118740 Li\n0.014549 0.028638 0.014144 Li\n0.012935 0.020124 0.496382 Li\n0.675718 0.350461 0.597224 Li\n0.321043 0.653305 0.505717 Cr\n0.655741 0.307586 0.024395 Cr\n0.167888 0.335617 0.785118 Fe\n0.334914 0.165629 0.288198 Fe\n0.827000 0.165100 0.287870 Fe\n0.168786 0.830595 0.785748 Sb\n0.661542 0.829868 0.784960 Sb\n0.825916 0.653873 0.286551 Sb\n0.149990 0.818596 0.402288 O\n0.480017 0.967225 0.661920 O\n0.344807 0.685375 0.899419 O\n0.988998 0.981495 0.681835 O\n0.978987 0.978615 0.193564 O\n0.665105 0.826372 0.400751 O\n0.041163 0.534280 0.659020 O\n0.493716 0.534465 0.658264 O\n0.843590 0.681302 0.896077 O\n0.156194 0.329973 0.403660 O\n0.533325 0.489591 0.150393 O\n0.958475 0.475838 0.155141 O\n0.683987 0.348144 0.398333 O\n0.318789 0.145150 0.900975 O\n0.528821 0.041888 0.156485 O\n0.825287 0.145076 0.898988 O\n",
"nsites": 28,
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"elements": [
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"Cr",
"Fe",
"Sb",
"O"
],
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"density": 4.802983055134365,
"density_atomic": 0.0879765917897801,
"volume": 318.26647782521457,
"volume_molar": 6.845162602331645,
"formula_full": "Li4 Cr2 Fe3 Sb3 O16",
"formula_reduced": "Li4Cr2Fe3Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -200.20832841,
"energy_per_atom": -7.150297443214286,
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"updated_at": "2021-11-28T01:34:41.384000Z",
"spacegroup": 1
},
{
"id": "mp-1204749",
"created_at": "2022-09-04T14:43:55.516172Z",
"structure_string": "Li4 Al4 H48 C16\n1.0\n-6.431300 0.000000 0.641876\n-0.095242 0.000000 -10.788164\n0.000000 -11.785055 0.000000\nLi Al H C\n4 4 48 16\ndirect\n0.096887 0.259954 0.949679 Li\n0.596887 0.759954 0.550321 Li\n0.903113 0.740046 0.050321 Li\n0.403113 0.240046 0.449679 Li\n0.438297 0.248703 0.818266 Al\n0.938297 0.748703 0.681734 Al\n0.561703 0.751297 0.181734 Al\n0.061703 0.251297 0.318266 Al\n0.112234 0.073373 0.869176 H\n0.612234 0.573373 0.630824 H\n0.887766 0.926627 0.130824 H\n0.387766 0.426627 0.369176 H\n0.487862 0.148372 0.618820 H\n0.987862 0.648372 0.881180 H\n0.512138 0.851628 0.381180 H\n0.012138 0.351628 0.118820 H\n0.801798 0.169083 0.851665 H\n0.301798 0.669083 0.648335 H\n0.198202 0.830917 0.148335 H\n0.698202 0.330917 0.351665 H\n0.167548 0.429972 0.823242 H\n0.667548 0.929972 0.676758 H\n0.832452 0.570028 0.176758 H\n0.332452 0.070028 0.323242 H\n0.356005 0.019430 0.852636 H\n0.856005 0.519430 0.647364 H\n0.643995 0.980570 0.147364 H\n0.143995 0.480570 0.352636 H\n0.499381 0.317047 0.609680 H\n0.999381 0.817047 0.890320 H\n0.500619 0.682953 0.390320 H\n0.000619 0.182953 0.109680 H\n0.734742 0.268902 0.966963 H\n0.234742 0.768902 0.533037 H\n0.265258 0.731098 0.033037 H\n0.765258 0.231098 0.466963 H\n0.308957 0.437010 0.953473 H\n0.808957 0.937010 0.546527 H\n0.691043 0.562990 0.046527 H\n0.191043 0.062990 0.453473 H\n0.294920 0.084451 0.982763 H\n0.794920 0.584451 0.517237 H\n0.705080 0.915549 0.017237 H\n0.205080 0.415549 0.482763 H\n0.251502 0.225494 0.623141 H\n0.751502 0.725494 0.876859 H\n0.748498 0.774506 0.376859 H\n0.248498 0.274506 0.123141 H\n0.825461 0.336379 0.834245 H\n0.325461 0.836379 0.665755 H\n0.174539 0.663621 0.165755 H\n0.674539 0.163621 0.334245 H\n0.431338 0.481292 0.826685 H\n0.931338 0.981292 0.673315 H\n0.568662 0.518708 0.173315 H\n0.068662 0.018708 0.326685 H\n0.278553 0.097285 0.890039 C\n0.778553 0.597285 0.609961 C\n0.721447 0.902715 0.109961 C\n0.221447 0.402715 0.390039 C\n0.417136 0.232433 0.647378 C\n0.917136 0.732433 0.852622 C\n0.582864 0.767567 0.352622 C\n0.082864 0.267567 0.147378 C\n0.735050 0.256434 0.874092 C\n0.235050 0.756434 0.625908 C\n0.264950 0.743566 0.125908 C\n0.764950 0.243566 0.374092 C\n0.316247 0.409990 0.862889 C\n0.816247 0.909990 0.637111 C\n0.683753 0.590010 0.137111 C\n0.183753 0.090010 0.362889 C\n",
"nsites": 72,
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"elements": [
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"Al",
"H",
"C"
],
"chemical_system": "Al-C-H-Li",
"density": 0.763407639600042,
"density_atomic": 0.08797759359127993,
"volume": 818.3901952864554,
"volume_molar": 6.845084656415171,
"formula_full": "Li4 Al4 H48 C16",
"formula_reduced": "LiAl(H3C)4",
"formula_anonymous": "ABC4D12",
"energy": -347.60541334,
"energy_per_atom": -4.827852963055555,
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"band_gap": 4.4613,
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"updated_at": "2021-11-28T01:36:19.627000Z",
"spacegroup": 14
},
{
"id": "mp-760326",
"created_at": "2022-09-04T14:45:11.714752Z",
"structure_string": "Li4 V2 O2 F10\n1.0\n5.293672 0.000000 0.000000\n0.000000 5.097140 0.000000\n0.000000 4.860684 7.582541\nLi V O F\n4 2 2 10\ndirect\n0.813479 0.742008 0.247162 Li\n0.754455 0.512592 0.997849 Li\n0.186521 0.742008 0.747162 Li\n0.245545 0.512592 0.497849 Li\n0.735972 0.026647 0.497301 V\n0.264028 0.026647 0.997301 V\n0.583191 0.344791 0.446149 O\n0.416809 0.344791 0.946149 O\n0.295879 0.080664 0.774523 F\n0.546786 0.760900 0.079022 F\n0.055166 0.657221 0.048719 F\n0.048244 0.227773 0.438022 F\n0.814436 0.874032 0.732585 F\n0.704121 0.080664 0.274523 F\n0.453214 0.760900 0.579022 F\n0.944834 0.657221 0.548719 F\n0.951756 0.227773 0.938022 F\n0.185564 0.874032 0.232585 F\n",
"nsites": 18,
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"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.853884892842377,
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"formula_full": "Li4 V2 O2 F10",
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"updated_at": "2021-11-28T01:36:54.688000Z",
"spacegroup": 7
},
{
"id": "mp-755425",
"created_at": "2022-09-04T14:44:27.377202Z",
"structure_string": "V2 P4 H3 O16\n1.0\n4.963235 0.000000 0.000000\n-1.555546 7.159250 0.000000\n-0.239577 -0.168559 7.997075\nV P H O\n2 4 3 16\ndirect\n0.000562 0.497272 0.003980 V\n0.499197 0.001799 0.499190 V\n0.097901 0.246996 0.668954 P\n0.398620 0.236522 0.151100 P\n0.598384 0.753496 0.844907 P\n0.901156 0.755275 0.330910 P\n0.420390 0.431569 0.568116 H\n0.578458 0.569543 0.431859 H\n0.936654 0.969512 0.982276 H\n0.165849 0.847902 0.429336 O\n0.020640 0.306783 0.842358 O\n0.219125 0.393176 0.153494 O\n0.224912 0.433201 0.574392 O\n0.322126 0.658101 0.921312 O\n0.549074 0.810445 0.664341 O\n0.258351 0.073505 0.044892 O\n0.309167 0.123236 0.673235 O\n0.689929 0.879065 0.326061 O\n0.731693 0.927574 0.954503 O\n0.451836 0.193248 0.336421 O\n0.682289 0.346914 0.082686 O\n0.774100 0.568840 0.425100 O\n0.786457 0.608372 0.842563 O\n0.978332 0.695804 0.157479 O\n0.833680 0.153752 0.570636 O\n",
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"formula_full": "V2 P4 H3 O16",
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