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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=158",
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"results": [
{
"id": "mp-764751",
"created_at": "2022-09-04T14:40:30.788165Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.599163 0.047245 0.000381\n0.052112 5.639610 -0.000278\n0.005985 -0.004178 15.307614\nMn O F\n12 14 10\ndirect\n0.021271 0.164308 0.415426 Mn\n0.014934 0.818662 0.242960 Mn\n0.998765 0.153238 0.078609 Mn\n0.019951 0.167053 0.744394 Mn\n0.992576 0.845960 0.576296 Mn\n0.050446 0.854091 0.912363 Mn\n0.491094 0.349899 0.586409 Mn\n0.488065 0.351118 0.923203 Mn\n0.520938 0.379072 0.257319 Mn\n0.494905 0.652296 0.082361 Mn\n0.493129 0.637203 0.423783 Mn\n0.495745 0.634570 0.754918 Mn\n0.209144 0.111004 0.634559 O\n0.229765 0.111950 0.970466 O\n0.213935 0.884493 0.133073 O\n0.223237 0.885482 0.469992 O\n0.238690 0.886977 0.804579 O\n0.286293 0.604590 0.314018 O\n0.274990 0.393985 0.477774 O\n0.288463 0.392697 0.814398 O\n0.277593 0.616536 0.974122 O\n0.712951 0.376849 0.029750 O\n0.717893 0.619460 0.191997 O\n0.737580 0.393082 0.363729 O\n0.714145 0.617506 0.529476 O\n0.716721 0.379562 0.693610 O\n0.248198 0.109123 0.298965 F\n0.254386 0.380852 0.153667 F\n0.235045 0.610944 0.644261 F\n0.767207 0.619423 0.865685 F\n0.758700 0.131490 0.195000 F\n0.746560 0.112333 0.522561 F\n0.765666 0.883147 0.359122 F\n0.776278 0.879090 0.012852 F\n0.775345 0.122979 0.857394 F\n0.749397 0.868973 0.690905 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.48899012754121,
"density_atomic": 0.09067934420766167,
"volume": 397.0033122158187,
"volume_molar": 6.641138412083022,
"formula_full": "Mn12 O14 F10",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -277.7097504,
"energy_per_atom": -7.714159733333334,
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"energy_uncorrected": -243.4557504,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 46.0009335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.141000Z",
"spacegroup": 1
},
{
"id": "mp-780329",
"created_at": "2022-09-04T14:40:30.795367Z",
"structure_string": "Li4 Mn2 V2 P8 O28\n1.0\n4.849707 0.000000 0.000000\n-2.268951 6.672756 0.000000\n-0.024290 -0.017305 16.609643\nLi Mn V P O\n4 2 2 8 28\ndirect\n0.826734 0.324740 0.069613 Li\n0.822761 0.325302 0.569246 Li\n0.176291 0.676147 0.819474 Li\n0.174753 0.674165 0.319199 Li\n0.786523 0.268805 0.250785 Mn\n0.214652 0.728402 0.000168 Mn\n0.783742 0.273275 0.749966 V\n0.213670 0.729108 0.500345 V\n0.598938 0.478396 0.911034 P\n0.601227 0.482034 0.409911 P\n0.787235 0.914647 0.607922 P\n0.787759 0.909926 0.106481 P\n0.211069 0.086455 0.856911 P\n0.213281 0.088645 0.357272 P\n0.400691 0.516464 0.161293 P\n0.400002 0.523528 0.659844 P\n0.949386 0.153613 0.837389 O\n0.942236 0.145742 0.336902 O\n0.867850 0.115635 0.651933 O\n0.873900 0.111080 0.148663 O\n0.813899 0.518008 0.981834 O\n0.810628 0.517807 0.482032 O\n0.755425 0.504113 0.329428 O\n0.749811 0.495228 0.828911 O\n0.603800 0.395949 0.661149 O\n0.607839 0.389890 0.164001 O\n0.398064 0.086098 0.782090 O\n0.397635 0.084311 0.282701 O\n0.404016 0.246842 0.923240 O\n0.404343 0.249455 0.422267 O\n0.595510 0.753818 0.673486 O\n0.597945 0.749939 0.172153 O\n0.602656 0.917228 0.533435 O\n0.598930 0.910997 0.031748 O\n0.392302 0.605748 0.412447 O\n0.396343 0.607550 0.912512 O\n0.246655 0.506595 0.578326 O\n0.249481 0.493893 0.079823 O\n0.190233 0.481667 0.232951 O\n0.186907 0.483911 0.730898 O\n0.126083 0.884738 0.898458 O\n0.130967 0.888336 0.402057 O\n0.051058 0.851970 0.588177 O\n0.056769 0.849798 0.085950 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8894641477781917,
"density_atomic": 0.08185997976217026,
"volume": 537.5031868787928,
"volume_molar": 7.356636023483353,
"formula_full": "Li4 Mn2 V2 P8 O28",
"formula_reduced": "Li2MnV(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -342.67830471,
"energy_per_atom": -7.788143288863637,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -316.70630471,
"band_gap": 0.2415,
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"is_magnetic": true,
"total_magnetization": 12.0021336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.763000Z",
"spacegroup": 1
},
{
"id": "mp-1176362",
"created_at": "2022-09-04T14:40:30.804624Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.642517 0.000000 0.000000\n-0.198746 8.734661 0.000000\n-0.072615 -0.442400 10.232439\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.245034 0.915994 0.380719 Na\n0.500740 0.742603 0.630444 Na\n0.998709 0.739897 0.123780 Na\n0.499459 0.737705 0.122824 Na\n0.501429 0.258342 0.874183 Na\n0.502857 0.258206 0.373236 Na\n0.226784 0.918596 0.874590 Li\n0.027027 0.719250 0.617290 Li\n0.983860 0.271339 0.879896 Li\n0.979755 0.275795 0.380093 Li\n0.777770 0.089378 0.627738 Li\n0.766504 0.094739 0.123942 Li\n0.753825 0.650973 0.886464 Fe\n0.752898 0.648917 0.393691 Fe\n0.243578 0.345451 0.609624 Fe\n0.242541 0.344937 0.105704 Fe\n0.241600 0.591871 0.849894 P\n0.244782 0.580503 0.355621 P\n0.757639 0.409499 0.647505 P\n0.751281 0.405063 0.143152 P\n0.761775 0.957716 0.862182 C\n0.760670 0.956183 0.362801 C\n0.235976 0.049837 0.645956 C\n0.246571 0.050424 0.134403 C\n0.224810 0.902816 0.660087 O\n0.257229 0.906282 0.154166 O\n0.755752 0.919640 0.983886 O\n0.750990 0.918995 0.484244 O\n0.755059 0.850775 0.769188 O\n0.754855 0.847562 0.270588 O\n0.067646 0.698214 0.895901 O\n0.439164 0.683119 0.887889 O\n0.066829 0.682840 0.403556 O\n0.440451 0.671095 0.400204 O\n0.228500 0.568952 0.697470 O\n0.770225 0.570311 0.588721 O\n0.241366 0.562631 0.203689 O\n0.745789 0.561678 0.078888 O\n0.231263 0.433329 0.911974 O\n0.777727 0.428951 0.799379 O\n0.231090 0.420246 0.413748 O\n0.774147 0.429747 0.294812 O\n0.557663 0.321492 0.611084 O\n0.927279 0.302871 0.594057 O\n0.557308 0.306430 0.111418 O\n0.926832 0.304431 0.089806 O\n0.233733 0.142980 0.748252 O\n0.236559 0.148744 0.233690 O\n0.249594 0.106843 0.531197 O\n0.244842 0.099053 0.015965 O\n0.774492 0.099363 0.830431 O\n0.775745 0.097392 0.329978 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8610028871969755,
"density_atomic": 0.08758816956751854,
"volume": 593.6874837864386,
"volume_molar": 6.875518451561829,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -370.21814457,
"energy_per_atom": -7.11957970326923,
"energy_above_hull": null,
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"energy_uncorrected": -341.95814457,
"band_gap": 3.9175,
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"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.013000Z",
"spacegroup": 1
},
{
"id": "mp-1147616",
"created_at": "2022-09-04T14:40:31.364810Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n9.336104 0.000000 0.000000\n-0.011493 11.588596 0.000000\n-0.000123 -0.005338 23.141028\nLi Zn P S\n24 12 16 64\ndirect\n0.248783 0.998550 0.120723 Li\n0.744707 0.750063 0.248262 Li\n0.751768 0.251485 0.248190 Li\n0.749221 0.244134 0.001104 Li\n0.499512 0.500174 0.749831 Li\n0.496524 0.998452 0.749036 Li\n0.496750 0.502056 0.500146 Li\n0.499755 0.998008 0.500835 Li\n0.995753 0.751877 0.626064 Li\n0.998181 0.250404 0.624953 Li\n0.488948 0.501040 0.248604 Li\n0.491086 0.999758 0.252752 Li\n0.003723 0.752469 0.377936 Li\n0.007298 0.252392 0.377653 Li\n0.498216 0.503873 0.000420 Li\n0.498610 0.997126 0.998856 Li\n0.001061 0.744949 0.121814 Li\n0.011378 0.250773 0.124645 Li\n0.997886 0.749532 0.874481 Li\n0.001115 0.247867 0.872942 Li\n0.493549 0.748783 0.376296 Li\n0.494295 0.253358 0.124862 Li\n0.500295 0.748794 0.123572 Li\n0.000608 0.997489 0.998098 Li\n0.493761 0.247743 0.873824 Zn\n0.499724 0.751306 0.875761 Zn\n0.501457 0.249695 0.625204 Zn\n0.499904 0.750399 0.624758 Zn\n0.001224 0.500310 0.749855 Zn\n0.000139 0.999940 0.749883 Zn\n0.495450 0.249990 0.376740 Zn\n0.001479 0.500716 0.501293 Zn\n0.002279 0.998338 0.500472 Zn\n0.012611 0.500757 0.250295 Zn\n0.005976 0.000113 0.250127 Zn\n0.008831 0.502781 0.999567 Zn\n0.249569 0.250179 0.749576 P\n0.250173 0.749527 0.750058 P\n0.250300 0.250422 0.500626 P\n0.249029 0.746086 0.501398 P\n0.749534 0.499942 0.624974 P\n0.749861 0.000320 0.624940 P\n0.248562 0.244815 0.250717 P\n0.253041 0.751017 0.249442 P\n0.750680 0.498346 0.372060 P\n0.751093 0.001769 0.376325 P\n0.253111 0.254200 0.001378 P\n0.247574 0.754039 0.997111 P\n0.749533 0.497442 0.125723 P\n0.752049 0.997875 0.126487 P\n0.752570 0.499277 0.875719 P\n0.745967 0.005401 0.874183 P\n0.127471 0.356319 0.948053 S\n0.130770 0.857009 0.945101 S\n0.134592 0.361259 0.697580 S\n0.135623 0.861272 0.698133 S\n0.634775 0.608894 0.824436 S\n0.628644 0.112186 0.820887 S\n0.138456 0.363596 0.448696 S\n0.137411 0.861109 0.449225 S\n0.635759 0.611404 0.572892 S\n0.635646 0.111729 0.572817 S\n0.138100 0.358373 0.198310 S\n0.125944 0.858690 0.195950 S\n0.631436 0.605679 0.320784 S\n0.633168 0.113510 0.322739 S\n0.639083 0.604899 0.074203 S\n0.629094 0.105388 0.075714 S\n0.364726 0.645753 0.694254 S\n0.363990 0.146393 0.693779 S\n0.360021 0.643401 0.446828 S\n0.362640 0.144566 0.444710 S\n0.863285 0.896268 0.568907 S\n0.862609 0.395382 0.568887 S\n0.361919 0.647164 0.194736 S\n0.367118 0.143048 0.196351 S\n0.869155 0.897041 0.319388 S\n0.875905 0.392438 0.318593 S\n0.370706 0.647444 0.945259 S\n0.365304 0.146955 0.945438 S\n0.874044 0.898066 0.074859 S\n0.876697 0.394152 0.071898 S\n0.863381 0.900341 0.819799 S\n0.865197 0.395365 0.819693 S\n0.137348 0.137671 0.801687 S\n0.135641 0.638082 0.802198 S\n0.134745 0.139485 0.552339 S\n0.127048 0.640734 0.554331 S\n0.635587 0.388443 0.677233 S\n0.636358 0.888485 0.677078 S\n0.130930 0.138941 0.304199 S\n0.127286 0.646492 0.302033 S\n0.635828 0.389382 0.425054 S\n0.634587 0.894383 0.425717 S\n0.132260 0.142893 0.051550 S\n0.141083 0.639131 0.051338 S\n0.633640 0.390439 0.178755 S\n0.626510 0.896636 0.179411 S\n0.629976 0.387786 0.927177 S\n0.635938 0.891574 0.926542 S\n0.361994 0.355451 0.805520 S\n0.365193 0.853380 0.805604 S\n0.366424 0.353709 0.555911 S\n0.362262 0.853027 0.556886 S\n0.863438 0.603577 0.681158 S\n0.864943 0.104247 0.680561 S\n0.365572 0.350305 0.304970 S\n0.362098 0.854688 0.304342 S\n0.867341 0.600104 0.427700 S\n0.873141 0.105470 0.428763 S\n0.369710 0.358713 0.053173 S\n0.366428 0.855130 0.053024 S\n0.876281 0.601451 0.179854 S\n0.873975 0.107931 0.180961 S\n0.863880 0.603303 0.931943 S\n0.865380 0.107708 0.928522 S\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Li",
"Zn",
"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.3208266724721183,
"density_atomic": 0.04633176423115895,
"volume": 2503.681910778349,
"volume_molar": 12.997866280149122,
"formula_full": "Li24 Zn12 P16 S64",
"formula_reduced": "Li6Zn3(PS4)4",
"formula_anonymous": "A3B4C6D16",
"energy": -529.24121888,
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"updated_at": "2021-11-28T01:34:59.225000Z",
"spacegroup": 1
},
{
"id": "mp-1177446",
"created_at": "2022-09-04T14:40:30.830405Z",
"structure_string": "Li4 Fe2 Ni3 Te1 P6 O24\n1.0\n8.424616 0.000000 0.000000\n3.777988 7.661485 0.000000\n3.761999 2.434844 7.288568\nLi Fe Ni Te P O\n4 2 3 1 6 24\ndirect\n0.740423 0.146883 0.357306 Li\n0.296960 0.839825 0.636712 Li\n0.633841 0.301036 0.844115 Li\n0.846105 0.632042 0.306108 Li\n0.012711 0.002602 0.000321 Fe\n0.484571 0.501976 0.498574 Fe\n0.141042 0.147335 0.145251 Ni\n0.354266 0.351442 0.349032 Ni\n0.648812 0.651510 0.653207 Ni\n0.849384 0.842365 0.847851 Te\n0.066506 0.745590 0.436238 P\n0.433909 0.063565 0.749091 P\n0.251879 0.539986 0.951104 P\n0.551664 0.952739 0.252060 P\n0.940621 0.247763 0.540317 P\n0.747026 0.437101 0.062649 P\n0.110288 0.297611 0.490699 O\n0.313188 0.513280 0.104067 O\n0.064816 0.906266 0.252959 O\n0.552240 0.098840 0.307113 O\n0.058324 0.809917 0.586357 O\n0.251071 0.588376 0.420132 O\n0.242676 0.082328 0.896631 O\n0.438588 0.241970 0.582783 O\n0.174052 0.396638 0.983435 O\n0.594797 0.420061 0.251069 O\n0.102183 0.750396 0.914688 O\n0.391832 0.006703 0.185559 O\n0.583553 0.044867 0.824192 O\n0.894257 0.243255 0.083270 O\n0.409467 0.560466 0.758848 O\n0.816789 0.586572 0.048944 O\n0.562422 0.760494 0.409682 O\n0.758190 0.909718 0.098865 O\n0.752666 0.411604 0.564496 O\n0.944450 0.176339 0.404205 O\n0.480600 0.896322 0.693179 O\n0.916628 0.099304 0.747968 O\n0.690569 0.484950 0.895845 O\n0.896632 0.686960 0.488076 O\n",
"nsites": 40,
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],
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"density": 3.57550286574516,
"density_atomic": 0.08502658005046528,
"volume": 470.441125307628,
"volume_molar": 7.082656689738336,
"formula_full": "Li4 Fe2 Ni3 Te1 P6 O24",
"formula_reduced": "Li4Fe2Ni3Te(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -286.54901725,
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"updated_at": "2021-11-28T01:34:59.613000Z",
"spacegroup": 1
},
{
"id": "mp-695096",
"created_at": "2022-09-04T14:40:30.843235Z",
"structure_string": "La16 Mg2 Ga14 O47\n1.0\n5.536011 0.000000 0.000000\n-0.097816 9.680727 0.000000\n-0.224059 -3.337712 18.232385\nLa Mg Ga O\n16 2 14 47\ndirect\n0.489329 0.174362 0.062766 La\n0.995067 0.436884 0.311187 La\n0.016881 0.696612 0.062796 La\n0.500265 0.687855 0.563368 La\n0.497975 0.940390 0.312992 La\n0.487845 0.570047 0.195022 La\n0.002986 0.936128 0.811968 La\n0.000220 0.187381 0.562606 La\n0.997452 0.066145 0.188399 La\n0.001388 0.812828 0.437173 La\n0.499568 0.437481 0.810180 La\n0.500787 0.062794 0.688440 La\n0.498498 0.312886 0.437151 La\n0.997731 0.311267 0.936364 La\n0.999994 0.563048 0.687827 La\n0.501925 0.808927 0.937717 La\n0.022211 0.368593 0.127833 Mg\n0.481921 0.503392 0.993499 Mg\n0.996025 0.002492 0.998474 Ga\n0.498655 0.625584 0.376932 Ga\n0.507206 0.872809 0.125472 Ga\n0.000002 0.875189 0.624746 Ga\n0.000249 0.125689 0.375266 Ga\n0.992135 0.750847 0.249861 Ga\n0.503602 0.125668 0.876963 Ga\n0.500432 0.374682 0.624442 Ga\n0.500296 0.000475 0.500451 Ga\n0.502365 0.248306 0.248731 Ga\n0.999769 0.623206 0.875553 Ga\n0.000114 0.249948 0.750059 Ga\n0.999347 0.500019 0.500186 Ga\n0.499284 0.750746 0.750185 Ga\n0.773383 0.279990 0.185061 O\n0.964806 0.549440 0.201672 O\n0.986933 0.205321 0.042548 O\n0.216749 0.955101 0.079930 O\n0.213600 0.699035 0.326751 O\n0.215715 0.478392 0.065550 O\n0.284240 0.528038 0.438059 O\n0.286195 0.778081 0.189190 O\n0.288078 0.287151 0.173193 O\n0.496880 0.795070 0.455050 O\n0.504282 0.041821 0.204962 O\n0.495925 0.456377 0.296397 O\n0.515650 0.703322 0.049576 O\n0.714361 0.954918 0.580046 O\n0.716990 0.206670 0.329175 O\n0.708866 0.724497 0.313463 O\n0.717957 0.970156 0.062234 O\n0.784615 0.777898 0.687593 O\n0.784472 0.027179 0.437286 O\n0.791252 0.800458 0.170916 O\n0.786237 0.544773 0.419407 O\n0.001011 0.045649 0.704844 O\n0.998993 0.294979 0.455057 O\n0.998405 0.705486 0.544496 O\n0.000310 0.955686 0.295871 O\n0.214821 0.455173 0.579939 O\n0.221880 0.206879 0.830516 O\n0.213989 0.972096 0.561891 O\n0.215983 0.222449 0.313359 O\n0.284905 0.277965 0.687460 O\n0.286844 0.027253 0.938111 O\n0.284957 0.795671 0.669307 O\n0.284530 0.044780 0.420444 O\n0.500755 0.545567 0.703896 O\n0.518911 0.292128 0.960779 O\n0.499110 0.205244 0.544523 O\n0.498879 0.954975 0.794775 O\n0.712671 0.702067 0.830617 O\n0.714698 0.472427 0.562062 O\n0.717436 0.222161 0.813115 O\n0.801459 0.528310 0.943013 O\n0.783720 0.293674 0.669439 O\n0.783338 0.037431 0.917624 O\n0.003605 0.797416 0.954387 O\n0.993128 0.453809 0.793902 O\n0.210837 0.722316 0.809630 O\n0.289619 0.552791 0.914024 O\n",
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"elements": [
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"Ga",
"O"
],
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"density": 6.796305275707592,
"density_atomic": 0.08084975178327974,
"volume": 977.1211198243619,
"volume_molar": 7.4485581305710555,
"formula_full": "La16 Mg2 Ga14 O47",
"formula_reduced": "La16Mg2Ga14O47",
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"updated_at": "2021-11-28T01:34:59.525000Z",
"spacegroup": 1
},
{
"id": "mp-1245088",
"created_at": "2022-09-04T14:40:30.856268Z",
"structure_string": "Ga50 Sb50\n1.0\n14.316213 -0.148179 -0.072079\n-0.134239 13.456570 -0.042089\n-0.070402 -0.032477 14.248063\nGa Sb\n50 50\ndirect\n0.641546 0.203555 0.784269 Ga\n0.127612 0.924495 0.208740 Ga\n0.765229 0.709426 0.023428 Ga\n0.176272 0.356786 0.888337 Ga\n0.418935 0.488997 0.021698 Ga\n0.181279 0.750181 0.148306 Ga\n0.845106 0.884856 0.926201 Ga\n0.362680 0.445554 0.510488 Ga\n0.101235 0.757164 0.693714 Ga\n0.892446 0.479706 0.942015 Ga\n0.048202 0.792102 0.341912 Ga\n0.708483 0.767872 0.719330 Ga\n0.856391 0.284447 0.024019 Ga\n0.552167 0.670172 0.273230 Ga\n0.670540 0.241312 0.961956 Ga\n0.700492 0.864281 0.118923 Ga\n0.026462 0.909495 0.500878 Ga\n0.485022 0.576912 0.433369 Ga\n0.986210 0.313887 0.865029 Ga\n0.637895 0.686110 0.571451 Ga\n0.229792 0.870378 0.374758 Ga\n0.691107 0.146211 0.460895 Ga\n0.819633 0.341595 0.227521 Ga\n0.979098 0.594645 0.292227 Ga\n0.307247 0.659053 0.441409 Ga\n0.717184 0.858265 0.437541 Ga\n0.874216 0.751342 0.427704 Ga\n0.528701 0.303710 0.557762 Ga\n0.486188 0.235892 0.980896 Ga\n0.949031 0.175613 0.577401 Ga\n0.179283 0.474051 0.542012 Ga\n0.732548 0.726885 0.267223 Ga\n0.412387 0.067489 0.899681 Ga\n0.065447 0.620192 0.073114 Ga\n0.941127 0.550126 0.686338 Ga\n0.959167 0.261079 0.324372 Ga\n0.308018 0.043269 0.407171 Ga\n0.057402 0.796793 0.879285 Ga\n0.140025 0.375056 0.063217 Ga\n0.470068 0.133024 0.381331 Ga\n0.888513 0.973018 0.767341 Ga\n0.714887 0.440576 0.987584 Ga\n0.273964 0.945404 0.837633 Ga\n0.100876 0.987280 0.873919 Ga\n0.108249 0.341712 0.698699 Ga\n0.540366 0.840231 0.494356 Ga\n0.647987 0.315670 0.146927 Ga\n0.841589 0.415622 0.761961 Ga\n0.894328 0.109414 0.934778 Ga\n0.035897 0.595111 0.896029 Ga\n0.422856 0.737394 0.618954 Sb\n0.719986 0.046991 0.022553 Sb\n0.427739 0.811757 0.338713 Sb\n0.291189 0.206843 0.009921 Sb\n0.243255 0.829411 0.572333 Sb\n0.371471 0.549234 0.733144 Sb\n0.979276 0.054571 0.361060 Sb\n0.039921 0.037111 0.063883 Sb\n0.372637 0.371705 0.868642 Sb\n0.638266 0.641101 0.875958 Sb\n0.285297 0.967245 0.049783 Sb\n0.545962 0.042150 0.544433 Sb\n0.470931 0.168694 0.693045 Sb\n0.540540 0.503075 0.630994 Sb\n0.670374 0.134723 0.267938 Sb\n0.271310 0.136810 0.222923 Sb\n0.912314 0.541472 0.490227 Sb\n0.093654 0.659678 0.500662 Sb\n0.190182 0.176623 0.498704 Sb\n0.789830 0.248671 0.667599 Sb\n0.240384 0.767241 0.961343 Sb\n0.189019 0.605135 0.286669 Sb\n0.837234 0.019699 0.504325 Sb\n0.492646 0.974599 0.064631 Sb\n0.088700 0.219251 0.175417 Sb\n0.637059 0.882274 0.885389 Sb\n0.483750 0.159241 0.176867 Sb\n0.865820 0.688674 0.821381 Sb\n0.916738 0.813389 0.646523 Sb\n0.147453 0.016418 0.626903 Sb\n0.294227 0.298429 0.635558 Sb\n0.476515 0.344099 0.369662 Sb\n0.871201 0.881675 0.244095 Sb\n0.764929 0.552472 0.153169 Sb\n0.021186 0.350620 0.496714 Sb\n0.711188 0.340129 0.504613 Sb\n0.608849 0.924682 0.283433 Sb\n0.561764 0.503719 0.153474 Sb\n0.970147 0.447466 0.127156 Sb\n0.130452 0.556330 0.735734 Sb\n0.653410 0.430782 0.798001 Sb\n0.693984 0.589081 0.414224 Sb\n0.860367 0.117788 0.163726 Sb\n0.278732 0.329786 0.321514 Sb\n0.955580 0.798607 0.071839 Sb\n0.017417 0.131202 0.757774 Sb\n0.700819 0.991922 0.720708 Sb\n0.429387 0.663442 0.901821 Sb\n0.442123 0.852131 0.794621 Sb\n0.281979 0.464817 0.161767 Sb\n",
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"elements": [
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],
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"spacegroup": 1
},
{
"id": "mp-1227381",
"created_at": "2022-09-04T14:40:31.000696Z",
"structure_string": "Ca2 Ti1 Al1 Si2 O9 F1\n1.0\n5.425061 0.000000 0.000000\n-1.472928 5.267969 0.000000\n-1.777073 -2.404337 6.493706\nCa Ti Al Si O F\n2 1 1 2 9 1\ndirect\n0.170999 0.840099 0.755699 Ca\n0.828746 0.161486 0.244372 Ca\n0.506173 0.493365 0.478182 Ti\n0.501059 0.498894 0.004191 Al\n0.178492 0.810200 0.244715 Si\n0.820047 0.190797 0.756848 Si\n0.606408 0.196923 0.884539 O\n0.187924 0.609841 0.385285 O\n0.390377 0.804120 0.114695 O\n0.813848 0.392652 0.618596 O\n0.253039 0.120048 0.407718 O\n0.130017 0.259405 0.907997 O\n0.743721 0.879348 0.598649 O\n0.869600 0.741465 0.090275 O\n0.569540 0.428943 0.246521 O\n0.430009 0.572415 0.761718 F\n",
"nsites": 16,
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"elements": [
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"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-Ca-F-O-Si-Ti",
"density": 3.3479264632985126,
"density_atomic": 0.0862143431987689,
"volume": 185.58396905154956,
"volume_molar": 6.98507990267447,
"formula_full": "Ca2 Ti1 Al1 Si2 O9 F1",
"formula_reduced": "Ca2TiAlSi2O9F",
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{
"id": "mp-727163",
"created_at": "2022-09-04T14:40:30.963773Z",
"structure_string": "Li1 Mg1 Cr7 S12 O48\n1.0\n8.262226 0.000000 0.000000\n-4.122975 7.827718 0.000000\n-0.014097 -4.382719 13.635920\nLi Mg Cr S O\n1 1 7 12 48\ndirect\n0.038071 0.939053 0.716108 Li\n0.680396 0.717900 0.675363 Mg\n0.072757 0.300927 0.077527 Cr\n0.177928 0.710620 0.177880 Cr\n0.587786 0.313096 0.573099 Cr\n0.321296 0.287818 0.322717 Cr\n0.428087 0.700119 0.422876 Cr\n0.821722 0.287955 0.822240 Cr\n0.921812 0.692460 0.927171 Cr\n0.810130 0.789150 0.230788 S\n0.090652 0.504492 0.373660 S\n0.728306 0.209002 0.020849 S\n0.776712 0.794601 0.476830 S\n0.409737 0.495198 0.126926 S\n0.306777 0.791196 0.731871 S\n0.690573 0.211586 0.268886 S\n0.580306 0.495758 0.877534 S\n0.241389 0.220116 0.517446 S\n0.272338 0.788508 0.980118 S\n0.917653 0.499444 0.625253 S\n0.185367 0.206130 0.772089 S\n0.855099 0.408738 0.256304 O\n0.244339 0.811114 0.055288 O\n0.854816 0.971206 0.162298 O\n0.365173 0.624477 0.148712 O\n0.699447 0.743334 0.326535 O\n0.048907 0.852234 0.188923 O\n0.072179 0.616746 0.307251 O\n0.851951 0.344882 0.476854 O\n0.495698 0.991980 0.119201 O\n0.559442 0.722712 0.487396 O\n0.802120 0.633556 0.484749 O\n0.198873 0.318408 0.143994 O\n0.299993 0.681285 0.357104 O\n0.703526 0.369249 0.013423 O\n0.356551 0.405018 0.753934 O\n0.945157 0.277671 0.009583 O\n0.009684 0.010351 0.377058 O\n0.742381 0.812228 0.552345 O\n0.647496 0.652761 0.023869 O\n0.429301 0.383549 0.192989 O\n0.334733 0.969101 0.667461 O\n0.871279 0.625318 0.646900 O\n0.451356 0.147522 0.311019 O\n0.801948 0.259358 0.172526 O\n0.193777 0.740176 0.829071 O\n0.547153 0.864295 0.686459 O\n0.136144 0.375784 0.351736 O\n0.647065 0.029886 0.336622 O\n0.574132 0.617371 0.809629 O\n0.348941 0.340278 0.981111 O\n0.259345 0.188872 0.445413 O\n0.014659 0.005923 0.617947 O\n0.053381 0.718902 0.992894 O\n0.644441 0.591207 0.244061 O\n0.294477 0.626530 0.988642 O\n0.709378 0.323103 0.640087 O\n0.800250 0.677658 0.858129 O\n0.212563 0.377733 0.509193 O\n0.464047 0.295265 0.502644 O\n0.503827 0.004643 0.881147 O\n0.157653 0.656174 0.522343 O\n0.929721 0.378869 0.692990 O\n0.945314 0.140803 0.812481 O\n0.287577 0.239328 0.677184 O\n0.627517 0.367977 0.855710 O\n0.137274 0.021605 0.841005 O\n0.761247 0.190790 0.944200 O\n0.140874 0.593898 0.744354 O\n",
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},
{
"id": "mp-706251",
"created_at": "2022-09-04T14:40:30.997789Z",
"structure_string": "Cr4 H67 C20 N16 O16\n1.0\n10.884816 0.000000 0.000000\n-0.027923 10.891014 0.000000\n-0.016954 -0.007120 10.902970\nCr H C N O\n4 67 20 16 16\ndirect\n0.502373 0.497683 0.501825 Cr\n0.997620 0.997656 0.497747 Cr\n0.002049 0.502184 0.997704 Cr\n0.497514 0.002539 0.002370 Cr\n0.054946 0.436111 0.597527 H\n0.208542 0.387209 0.561730 H\n0.081127 0.278798 0.552320 H\n0.643507 0.269956 0.499144 H\n0.140177 0.231300 0.332217 H\n0.764532 0.161711 0.499451 H\n0.445121 0.936224 0.402536 H\n0.291374 0.887015 0.438202 H\n0.418527 0.778866 0.447639 H\n0.856772 0.770031 0.500849 H\n0.359472 0.731380 0.667852 H\n0.439589 0.710765 0.114089 H\n0.735628 0.661614 0.500666 H\n0.655846 0.646259 0.265154 H\n0.449452 0.582136 0.222523 H\n0.405679 0.557438 0.065027 H\n0.500628 0.263951 0.338327 H\n0.060353 0.209973 0.886421 H\n0.731318 0.167493 0.859555 H\n0.851192 0.157795 0.729985 H\n0.500359 0.143173 0.229280 H\n0.434986 0.095824 0.556744 H\n0.051410 0.082138 0.778323 H\n0.095741 0.056706 0.934935 H\n0.386416 0.060202 0.709832 H\n0.278141 0.051433 0.582049 H\n0.770128 0.000576 0.356496 H\n0.661724 0.999560 0.235252 H\n0.161818 0.999341 0.264024 H\n0.270423 0.999623 0.143288 H\n0.778694 0.947159 0.918973 H\n0.886876 0.938285 0.791668 H\n0.935942 0.902388 0.945266 H\n0.000559 0.856635 0.269507 H\n0.229711 0.851139 0.657953 H\n0.998753 0.735642 0.161101 H\n0.999578 0.764429 0.661951 H\n0.999618 0.643468 0.770824 H\n0.065186 0.595731 0.443261 H\n0.113548 0.560207 0.290182 H\n0.221961 0.551846 0.417941 H\n0.729797 0.500473 0.643574 H\n0.838439 0.499659 0.764734 H\n0.338186 0.499236 0.736060 H\n0.229397 0.499433 0.856707 H\n0.723397 0.448486 0.082255 H\n0.613893 0.439721 0.209945 H\n0.904379 0.443854 0.434398 H\n0.948948 0.417892 0.277623 H\n0.565859 0.405527 0.056099 H\n0.498928 0.356622 0.730210 H\n0.270112 0.351355 0.342191 H\n0.938790 0.290582 0.386158 H\n0.498986 0.235187 0.838371 H\n0.595844 0.944042 0.565654 H\n0.551169 0.917965 0.722389 H\n0.264129 0.838618 0.999607 H\n0.560836 0.790809 0.613784 H\n0.143156 0.729458 0.000282 H\n0.582266 0.721847 0.947474 H\n0.709360 0.613996 0.938266 H\n0.555463 0.564382 0.902969 H\n0.235330 0.338260 0.000270 H\n0.356332 0.229655 0.999471 H\n0.918167 0.222396 0.051127 H\n0.790728 0.113418 0.060881 H\n0.943900 0.065514 0.095766 H\n0.110829 0.374377 0.541371 C\n0.389046 0.874369 0.458600 C\n0.461346 0.613504 0.127719 C\n0.637267 0.136708 0.362361 C\n0.039238 0.112455 0.873332 C\n0.373279 0.039218 0.612407 C\n0.874154 0.958433 0.889244 C\n0.137152 0.862132 0.137045 C\n0.326555 0.825507 0.660991 C\n0.863023 0.636847 0.637715 C\n0.126820 0.539292 0.387587 C\n0.628294 0.460908 0.112759 C\n0.960582 0.387806 0.372875 C\n0.173185 0.325590 0.338955 C\n0.539341 0.888009 0.627096 C\n0.672934 0.671813 0.167996 C\n0.611853 0.626474 0.958800 C\n0.362645 0.362697 0.863115 C\n0.825561 0.160985 0.826730 C\n0.887976 0.127023 0.039305 C\n0.681692 0.191083 0.464017 N\n0.818467 0.691175 0.536186 N\n0.536014 0.181351 0.308329 N\n0.690975 0.035818 0.318126 N\n0.191589 0.964045 0.181565 N\n0.407335 0.907204 0.591852 N\n0.036389 0.817673 0.191182 N\n0.964464 0.681428 0.691371 N\n0.808930 0.535765 0.681926 N\n0.308508 0.464047 0.818739 N\n0.092630 0.407177 0.408136 N\n0.463713 0.318401 0.809370 N\n0.181802 0.808355 0.036022 N\n0.594148 0.593935 0.091502 N\n0.318241 0.308861 0.964568 N\n0.907176 0.091844 0.907436 N\n0.918931 0.121835 0.540017 O\n0.581355 0.621766 0.458708 O\n0.459642 0.418843 0.377757 O\n0.591308 0.408718 0.590992 O\n0.121545 0.040073 0.418873 O\n0.621496 0.961428 0.081199 O\n0.040232 0.918973 0.621668 O\n0.908281 0.908466 0.408792 O\n0.091702 0.591813 0.908291 O\n0.959899 0.579987 0.122328 O\n0.378845 0.540027 0.580833 O\n0.877668 0.460315 0.919086 O\n0.408240 0.091821 0.091804 O\n0.539784 0.081865 0.878334 O\n0.419311 0.877931 0.960782 O\n0.080810 0.378245 0.039025 O\n",
"nsites": 123,
"nelements": 5,
"elements": [
"Cr",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cr-H-N-O",
"density": 1.2793789375002889,
"density_atomic": 0.09516360507456606,
"volume": 1292.5109331831486,
"volume_molar": 6.328197376803151,
"formula_full": "Cr4 H67 C20 N16 O16",
"formula_reduced": "Cr4H67C20(NO)16",
"formula_anonymous": "A4B16C16D20E67",
"energy": -712.7906676299999,
"energy_per_atom": -5.795046078292682,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -693.80266763,
"band_gap": 1.1999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0824465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.800000Z",
"spacegroup": 1
},
{
"id": "mp-1235507",
"created_at": "2022-09-04T14:40:31.070442Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.946281 0.076258 0.079396\n0.069040 4.345103 0.184971\n0.227390 0.544342 12.284561\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.510406 0.577640 0.812991 Ba\n0.456666 0.483310 0.220365 Sr\n0.243632 0.170177 0.455943 Li\n0.612849 0.626031 0.523041 Nd\n0.982302 0.074189 0.011995 Tl\n0.033111 0.100841 0.654909 Cu\n0.935676 0.943773 0.327167 Cu\n0.528655 0.114506 0.598434 O\n0.067224 0.607050 0.636691 O\n0.434563 0.919656 0.355472 O\n0.933313 0.412017 0.376297 O\n0.992189 0.033147 0.833821 O\n0.951933 0.829170 0.169002 O\n0.467482 0.356159 0.018665 O\n",
"nsites": 14,
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"elements": [
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"Sr",
"Li",
"Nd",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Li-Nd-O-Sr-Tl",
"density": 6.477491367905798,
"density_atomic": 0.06663206128416832,
"volume": 210.10906356766694,
"volume_molar": 9.037902541116273,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrLiNdTlCu2O7",
"formula_anonymous": "ABCDEF2G7",
"energy": -84.03633165,
"energy_per_atom": -6.002595117857142,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:05.079000Z",
"spacegroup": 1
},
{
"id": "mp-768395",
"created_at": "2022-09-04T14:40:31.080917Z",
"structure_string": "Na8 Sb4 C8 S2 O32\n1.0\n-7.235730 7.392347 0.081869\n7.205038 0.051262 7.090179\n0.026983 7.337228 -7.065248\nNa Sb C S O\n8 4 8 2 32\ndirect\n0.919093 0.164398 0.321131 Na\n0.916781 0.161625 0.924855 Na\n0.920364 0.574888 0.327967 Na\n0.668530 0.430205 0.078308 Na\n0.330542 0.171691 0.918071 Na\n0.340143 0.580918 0.924588 Na\n0.077165 0.427140 0.668106 Na\n0.080946 0.817589 0.668092 Na\n0.495858 0.993652 0.000444 Sb\n0.507111 0.995261 0.488630 Sb\n0.497679 0.499478 0.501472 Sb\n0.999857 0.993327 0.491672 Sb\n0.722371 0.160862 0.716950 C\n0.670839 0.227671 0.272322 C\n0.268429 0.217993 0.669908 C\n0.282897 0.226692 0.278673 C\n0.718506 0.780002 0.718133 C\n0.728386 0.783881 0.340204 C\n0.337192 0.780482 0.729851 C\n0.271458 0.833454 0.285139 C\n0.876178 0.623571 0.872261 S\n0.121977 0.370400 0.121229 S\n0.855529 0.171943 0.711814 O\n0.672811 0.108698 0.289585 O\n0.711739 0.145532 0.588822 O\n0.677153 0.214530 0.136554 O\n0.599696 0.164006 0.851645 O\n0.942527 0.565564 0.690644 O\n0.931656 0.554257 0.929948 O\n0.667029 0.360360 0.390491 O\n0.292330 0.112938 0.143758 O\n0.385233 0.202805 0.668938 O\n0.700093 0.564024 0.932031 O\n0.940636 0.800965 0.925670 O\n0.854163 0.782904 0.596707 O\n0.724086 0.647969 0.328511 O\n0.409640 0.349193 0.293906 O\n0.133841 0.102443 0.676284 O\n0.594873 0.655568 0.712179 O\n0.855156 0.908746 0.347158 O\n0.282508 0.354171 0.667478 O\n0.148049 0.218742 0.398811 O\n0.298183 0.424961 0.057734 O\n0.061754 0.190543 0.062140 O\n0.605317 0.794989 0.347376 O\n0.711690 0.907378 0.842780 O\n0.324741 0.644570 0.617849 O\n0.055501 0.425521 0.299591 O\n0.064896 0.432368 0.058878 O\n0.386601 0.824384 0.147814 O\n0.354228 0.794670 0.855877 O\n0.288197 0.852821 0.411475 O\n0.333562 0.900770 0.718491 O\n0.134274 0.822941 0.297504 O\n",
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"elements": [
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"C",
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"O"
],
"chemical_system": "C-Na-O-S-Sb",
"density": 2.9304742173233724,
"density_atomic": 0.07095068261174542,
"volume": 761.0920432647206,
"volume_molar": 8.487784103437328,
"formula_full": "Na8 Sb4 C8 S2 O32",
"formula_reduced": "Na4Sb2C4SO16",
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"energy": -369.2891831,
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"updated_at": "2021-11-28T01:35:02.993000Z",
"spacegroup": 1
}
]
}