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{
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"results": [
{
"id": "mp-643066",
"created_at": "2022-09-04T14:44:28.775836Z",
"structure_string": "Zn2 H4 S2 O10\n1.0\n3.888532 3.451218 0.000000\n-3.888532 3.451218 0.000000\n0.000000 3.261616 6.888994\nZn H S O\n2 4 2 10\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.629460 0.545964 0.795956 H\n0.454036 0.370540 0.704044 H\n0.370540 0.454036 0.204044 H\n0.545964 0.629460 0.295956 H\n0.094411 0.905589 0.750000 S\n0.905589 0.094411 0.250000 S\n0.226406 0.817638 0.899084 O\n0.182362 0.773594 0.600916 O\n0.773594 0.182362 0.100916 O\n0.817638 0.226406 0.399084 O\n0.178025 0.212468 0.658381 O\n0.787532 0.821975 0.841619 O\n0.821975 0.787532 0.341619 O\n0.212468 0.178025 0.158381 O\n0.615797 0.384203 0.750000 O\n0.384203 0.615797 0.250000 O\n",
"nsites": 18,
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"elements": [
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"H",
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],
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"density": 3.223798799248967,
"density_atomic": 0.09734835850918376,
"volume": 184.90296370330574,
"volume_molar": 6.186175968680434,
"formula_full": "Zn2 H4 S2 O10",
"formula_reduced": "ZnH2SO5",
"formula_anonymous": "ABC2D5",
"energy": -104.3232786,
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"energy_uncorrected": -97.4532786,
"band_gap": 4.2653,
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"updated_at": "2021-11-28T01:36:39.888000Z",
"spacegroup": 15
},
{
"id": "mp-1033183",
"created_at": "2022-09-04T14:44:43.134851Z",
"structure_string": "Mg6 Al1 Fe1 O8\n1.0\n8.637755 0.000000 0.000000\n0.000000 4.243664 0.000000\n0.000000 0.000000 4.243664\nMg Al Fe O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.245756 0.000000 0.500000 Mg\n0.754244 0.000000 0.500000 Mg\n0.245756 0.500000 0.000000 Mg\n0.754244 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Fe\n0.223674 0.000000 0.000000 O\n0.776326 0.000000 0.000000 O\n0.266670 0.500000 0.500000 O\n0.733330 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-Mg-O",
"density": 3.8072428545626145,
"density_atomic": 0.10285777369533276,
"volume": 155.55460151599615,
"volume_molar": 5.854823163718989,
"formula_full": "Mg6 Al1 Fe1 O8",
"formula_reduced": "Mg6AlFeO8",
"formula_anonymous": "ABC6D8",
"energy": -104.19342341,
"energy_per_atom": -6.512088963125,
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"energy_uncorrected": -96.44142341,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.386000Z",
"spacegroup": 123
},
{
"id": "mp-1033910",
"created_at": "2022-09-04T14:44:24.793207Z",
"structure_string": "Mg14 Nb1 Cd1 O16\n1.0\n8.695572 0.000000 -0.000000\n0.000000 8.767823 0.000000\n0.000000 0.000000 4.314172\nMg Nb Cd O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.252809 0.500000 Mg\n-0.000000 0.747191 0.500000 Mg\n0.500000 0.250318 0.500000 Mg\n0.500000 0.749682 0.500000 Mg\n0.255993 0.000000 0.500000 Mg\n0.256195 0.500000 0.500000 Mg\n0.744007 0.000000 0.500000 Mg\n0.743805 0.500000 0.500000 Mg\n0.255358 0.250684 0.000000 Mg\n0.255358 0.749316 -0.000000 Mg\n0.744642 0.250684 0.000000 Mg\n0.744642 0.749316 -0.000000 Mg\n-0.000000 0.000000 0.000000 Nb\n-0.000000 0.500000 0.000000 Cd\n0.262033 0.000000 0.000000 O\n0.267975 0.500000 0.000000 O\n0.737967 0.000000 -0.000000 O\n0.732025 0.500000 0.000000 O\n0.248934 0.249552 0.500000 O\n0.248934 0.750448 0.500000 O\n0.751066 0.249552 0.500000 O\n0.751066 0.750448 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.245231 0.000000 O\n-0.000000 0.754769 -0.000000 O\n0.500000 0.247865 -0.000000 O\n0.500000 0.752135 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Nb",
"Cd",
"O"
],
"chemical_system": "Cd-Mg-Nb-O",
"density": 4.046759381286703,
"density_atomic": 0.09728874320595401,
"volume": 328.9178063720903,
"volume_molar": 6.189966651384853,
"formula_full": "Mg14 Nb1 Cd1 O16",
"formula_reduced": "Mg14NbCdO16",
"formula_anonymous": "ABC14D16",
"energy": -201.06086578,
"energy_per_atom": -6.283152055625,
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"energy_uncorrected": -190.06886578,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.789000Z",
"spacegroup": 47
},
{
"id": "mp-638022",
"created_at": "2022-09-04T14:44:26.584700Z",
"structure_string": "Sb32 Pb40 S88\n1.0\n23.850824 0.000000 0.000000\n0.000000 8.161898 0.000000\n0.000000 4.000721 21.711562\nSb Pb S\n32 40 88\ndirect\n0.731439 0.656439 0.438350 Sb\n0.231439 0.843561 0.061650 Sb\n0.620356 0.620633 0.015138 Sb\n0.062269 0.362100 0.969114 Sb\n0.716231 0.566051 0.613364 Sb\n0.043821 0.482969 0.790428 Sb\n0.604641 0.944400 0.375961 Sb\n0.104641 0.555600 0.124039 Sb\n0.120356 0.879367 0.484862 Sb\n0.879644 0.120633 0.515138 Sb\n0.465321 0.481134 0.281723 Sb\n0.937731 0.637900 0.030886 Sb\n0.965321 0.018866 0.218277 Sb\n0.534679 0.518866 0.718277 Sb\n0.562269 0.137900 0.530886 Sb\n0.437731 0.862100 0.469114 Sb\n0.456179 0.982969 0.290428 Sb\n0.309527 0.937645 0.369538 Sb\n0.956179 0.517031 0.209572 Sb\n0.809527 0.562355 0.130462 Sb\n0.190473 0.437645 0.869538 Sb\n0.690473 0.062355 0.630462 Sb\n0.768561 0.156439 0.938350 Sb\n0.543821 0.017031 0.709572 Sb\n0.268561 0.343561 0.561650 Sb\n0.395359 0.055600 0.624039 Sb\n0.034679 0.981134 0.781723 Sb\n0.283769 0.433949 0.386636 Sb\n0.783769 0.066051 0.113364 Sb\n0.379644 0.379367 0.984862 Sb\n0.895359 0.444400 0.875961 Sb\n0.216231 0.933949 0.886636 Sb\n0.839782 0.281779 0.691827 Pb\n0.069595 0.897210 0.953010 Pb\n0.677519 0.730187 0.791308 Pb\n0.930405 0.102790 0.046990 Pb\n0.838646 0.774108 0.693530 Pb\n0.661354 0.274108 0.193530 Pb\n0.569595 0.602790 0.546990 Pb\n0.500231 0.179539 0.877181 Pb\n0.094935 0.072144 0.131073 Pb\n0.233020 0.356659 0.040379 Pb\n0.161354 0.225892 0.306470 Pb\n0.266980 0.856659 0.540379 Pb\n0.322481 0.269813 0.208692 Pb\n0.999840 0.186947 0.388702 Pb\n0.499769 0.820461 0.122819 Pb\n0.160218 0.718221 0.308173 Pb\n0.999769 0.679539 0.377181 Pb\n0.430405 0.397210 0.453010 Pb\n0.766980 0.643341 0.959621 Pb\n0.000231 0.320461 0.622819 Pb\n0.339782 0.218221 0.808173 Pb\n0.674965 0.226728 0.795058 Pb\n0.338646 0.725892 0.806470 Pb\n0.500160 0.686947 0.888702 Pb\n0.365024 0.881801 0.985975 Pb\n0.594935 0.427856 0.368927 Pb\n0.822481 0.230187 0.291308 Pb\n0.177519 0.769813 0.708692 Pb\n0.865024 0.618199 0.514025 Pb\n0.634976 0.118199 0.014025 Pb\n0.660218 0.781779 0.191827 Pb\n0.174965 0.273272 0.704942 Pb\n0.825035 0.726728 0.295058 Pb\n0.325035 0.773272 0.204942 Pb\n0.905065 0.927856 0.868927 Pb\n0.000160 0.813053 0.611298 Pb\n0.499840 0.313053 0.111298 Pb\n0.733020 0.143341 0.459621 Pb\n0.405065 0.572144 0.631073 Pb\n0.134976 0.381801 0.485975 Pb\n0.914643 0.555508 0.631940 S\n0.444321 0.141479 0.014073 S\n0.633917 0.370406 0.488938 S\n0.911841 0.972501 0.314406 S\n0.908314 0.064848 0.626150 S\n0.251181 0.483428 0.278264 S\n0.973251 0.757323 0.754737 S\n0.280224 0.689364 0.919129 S\n0.588159 0.472501 0.814406 S\n0.328564 0.286459 0.656187 S\n0.375002 0.734472 0.332728 S\n0.472862 0.267601 0.748383 S\n0.439407 0.601806 0.011278 S\n0.408314 0.435152 0.873850 S\n0.249471 0.987978 0.276790 S\n0.527138 0.732399 0.251617 S\n0.751181 0.016572 0.221736 S\n0.793209 0.447020 0.402179 S\n0.375255 0.185093 0.326918 S\n0.750529 0.012022 0.723210 S\n0.473251 0.742677 0.745263 S\n0.780224 0.810636 0.580871 S\n0.972862 0.232399 0.751617 S\n0.987164 0.171642 0.935007 S\n0.055679 0.641479 0.514073 S\n0.171436 0.786459 0.156187 S\n0.327274 0.813886 0.654346 S\n0.875255 0.314907 0.173082 S\n0.719776 0.310636 0.080871 S\n0.480945 0.851691 0.571372 S\n0.091686 0.935152 0.373850 S\n0.671436 0.713541 0.343813 S\n0.828564 0.213541 0.843813 S\n0.295383 0.605992 0.094326 S\n0.672726 0.186114 0.345654 S\n0.584300 0.969773 0.813427 S\n0.085357 0.444492 0.368060 S\n0.411841 0.527499 0.185594 S\n0.980945 0.648309 0.928628 S\n0.124998 0.234472 0.832728 S\n0.749471 0.512022 0.223210 S\n0.206791 0.552980 0.597821 S\n0.084300 0.530227 0.686573 S\n0.276602 0.156331 0.916783 S\n0.866083 0.870406 0.988938 S\n0.414643 0.944492 0.868060 S\n0.939407 0.898194 0.488722 S\n0.223398 0.656331 0.416783 S\n0.723398 0.843669 0.083217 S\n0.248819 0.983428 0.778264 S\n0.133917 0.129594 0.011062 S\n0.293209 0.052980 0.097821 S\n0.915700 0.469773 0.313427 S\n0.860577 0.389407 0.982163 S\n0.012836 0.828358 0.064993 S\n0.026749 0.242677 0.245263 S\n0.219776 0.189364 0.419129 S\n0.415700 0.030227 0.186573 S\n0.519055 0.148309 0.428628 S\n0.366083 0.629594 0.511062 S\n0.487164 0.328358 0.564993 S\n0.360577 0.110593 0.517837 S\n0.624998 0.265528 0.667272 S\n0.512836 0.671642 0.435007 S\n0.250529 0.487978 0.776790 S\n0.776602 0.343669 0.583217 S\n0.875002 0.765528 0.167272 S\n0.555679 0.858521 0.985927 S\n0.827274 0.686114 0.845654 S\n0.560593 0.398194 0.988722 S\n0.019055 0.351691 0.071372 S\n0.172726 0.313886 0.154346 S\n0.639423 0.889407 0.482163 S\n0.706791 0.947020 0.902179 S\n0.204617 0.105992 0.594326 S\n0.526749 0.257323 0.254737 S\n0.624745 0.814907 0.673082 S\n0.944321 0.358521 0.485927 S\n0.027138 0.767601 0.248383 S\n0.704617 0.394008 0.905674 S\n0.795383 0.894008 0.405674 S\n0.585357 0.055508 0.131940 S\n0.088159 0.027499 0.685594 S\n0.124745 0.685093 0.826918 S\n0.060593 0.101806 0.511278 S\n0.748819 0.516572 0.721736 S\n0.591686 0.564848 0.126150 S\n0.139423 0.610593 0.017837 S\n",
"nsites": 160,
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"elements": [
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"Pb",
"S"
],
"chemical_system": "Pb-S-Sb",
"density": 5.895621274928444,
"density_atomic": 0.03785596860734932,
"volume": 4226.5461930074025,
"volume_molar": 15.908035064332942,
"formula_full": "Sb32 Pb40 S88",
"formula_reduced": "Sb4Pb5S11",
"formula_anonymous": "A4B5C11",
"energy": -750.54174579,
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"updated_at": "2021-11-28T01:36:35.016000Z",
"spacegroup": 14
},
{
"id": "mp-1110711",
"created_at": "2022-09-04T14:44:26.723576Z",
"structure_string": "Rb2 Li1 Mo1 Br6\n1.0\n0.000000 5.394110 5.394110\n5.394110 0.000000 5.394110\n5.394110 5.394110 0.000000\nRb Li Mo Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mo\n0.757206 0.242794 0.242794 Br\n0.242794 0.242794 0.757206 Br\n0.242794 0.757206 0.757206 Br\n0.242794 0.757206 0.242794 Br\n0.757206 0.242794 0.757206 Br\n0.757206 0.757206 0.242794 Br\n",
"nsites": 10,
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"elements": [
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"Li",
"Mo",
"Br"
],
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"density": 3.9846797855388227,
"density_atomic": 0.03185742053778569,
"volume": 313.8986092153671,
"volume_molar": 18.90341609063174,
"formula_full": "Rb2 Li1 Mo1 Br6",
"formula_reduced": "Rb2LiMoBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.96685564,
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"updated_at": "2021-11-28T01:36:34.606000Z",
"spacegroup": 225
},
{
"id": "mp-863001",
"created_at": "2022-09-04T14:44:42.155241Z",
"structure_string": "Ba4 V2 P4 O22\n1.0\n8.925655 0.000000 0.000000\n0.000000 5.171853 0.000000\n0.000000 0.364734 10.592192\nBa V P O\n4 2 4 22\ndirect\n0.010831 0.025438 0.951626 Ba\n0.510831 0.974562 0.048374 Ba\n0.651417 0.999285 0.620240 Ba\n0.151417 0.000715 0.379760 Ba\n0.995435 0.444725 0.671720 V\n0.495435 0.555275 0.328280 V\n0.715304 0.500091 0.855677 P\n0.215304 0.499909 0.144323 P\n0.351251 0.457228 0.589193 P\n0.851251 0.542772 0.410807 P\n0.071783 0.554412 0.801351 O\n0.571783 0.445588 0.198649 O\n0.957155 0.130809 0.700203 O\n0.457155 0.869191 0.299797 O\n0.783893 0.543794 0.717882 O\n0.283893 0.456206 0.282118 O\n0.183137 0.380305 0.572417 O\n0.683137 0.619695 0.427583 O\n0.939142 0.672702 0.522697 O\n0.439142 0.327298 0.477303 O\n0.565198 0.648568 0.853414 O\n0.065198 0.351432 0.146586 O\n0.813285 0.627825 0.955450 O\n0.313285 0.372175 0.044550 O\n0.704005 0.206621 0.880585 O\n0.204005 0.793379 0.119415 O\n0.420300 0.329134 0.711451 O\n0.920300 0.670866 0.288549 O\n0.372973 0.748484 0.577611 O\n0.872973 0.251516 0.422389 O\n0.307721 0.063877 0.836563 O\n0.807721 0.936123 0.163437 O\n",
"nsites": 32,
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"elements": [
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"P",
"O"
],
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"density": 3.827621380959919,
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"volume": 488.95862697338237,
"volume_molar": 9.20180524203138,
"formula_full": "Ba4 V2 P4 O22",
"formula_reduced": "Ba2VP2O11",
"formula_anonymous": "AB2C2D11",
"energy": -237.50381134,
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"updated_at": "2021-11-28T01:36:40.933000Z",
"spacegroup": 4
},
{
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