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{
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"results": [
{
"id": "mp-1215696",
"created_at": "2022-09-04T14:42:17.762242Z",
"structure_string": "Zn2 In1 Cu1 S4\n1.0\n-2.754597 2.754597 5.513476\n2.754597 -2.754597 5.513476\n2.754597 2.754597 -5.513476\nZn In Cu S\n2 1 1 4\ndirect\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Cu\n0.364385 0.364385 0.471582 S\n0.107197 0.635615 0.000000 S\n0.892803 0.892803 0.528418 S\n0.635615 0.107197 0.000000 S\n",
"nsites": 8,
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"elements": [
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"In",
"Cu",
"S"
],
"chemical_system": "Cu-In-S-Zn",
"density": 4.340781803511167,
"density_atomic": 0.04780665603801119,
"volume": 167.34071493390337,
"volume_molar": 12.596866752637503,
"formula_full": "Zn2 In1 Cu1 S4",
"formula_reduced": "Zn2InCuS4",
"formula_anonymous": "ABC2D4",
"energy": -33.0461131,
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"updated_at": "2021-11-28T01:35:44.326000Z",
"spacegroup": 121
},
{
"id": "mp-761589",
"created_at": "2022-09-04T14:42:17.856016Z",
"structure_string": "Nb2 Co6 O16\n1.0\n5.685201 -0.022681 -0.010079\n-2.862243 4.957475 0.020276\n-0.015999 0.027930 9.242154\nNb Co O\n2 6 16\ndirect\n0.332536 0.673774 0.498766 Nb\n0.667458 0.341222 0.998760 Nb\n0.169990 0.831942 0.214826 Co\n0.168541 0.337937 0.214276 Co\n0.664484 0.832641 0.215622 Co\n0.335529 0.168156 0.715627 Co\n0.830018 0.661951 0.714827 Co\n0.831446 0.169410 0.714274 Co\n0.163016 0.836726 0.599841 O\n0.036512 0.512487 0.328032 O\n0.339221 0.671103 0.111955 O\n0.995372 0.996631 0.311441 O\n0.004641 0.001272 0.811434 O\n0.160154 0.325748 0.601335 O\n0.487148 0.963173 0.331540 O\n0.482431 0.515113 0.327709 O\n0.327354 0.166213 0.102516 O\n0.672658 0.838887 0.602516 O\n0.512857 0.475997 0.831547 O\n0.517579 0.032707 0.827713 O\n0.660755 0.331855 0.611958 O\n0.837007 0.673723 0.099841 O\n0.963470 0.475958 0.828025 O\n0.839823 0.165582 0.101336 O\n",
"nsites": 24,
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"elements": [
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Nb-O",
"density": 5.082334532024179,
"density_atomic": 0.0923503473825689,
"volume": 259.8799103654481,
"volume_molar": 6.520972503820464,
"formula_full": "Nb2 Co6 O16",
"formula_reduced": "NbCo3O8",
"formula_anonymous": "AB3C8",
"energy": -180.75988012,
"energy_per_atom": -7.531661671666666,
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"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.621000Z",
"spacegroup": 9
},
{
"id": "mp-1044869",
"created_at": "2022-09-04T14:42:17.769045Z",
"structure_string": "Sb12 O24\n1.0\n6.302095 0.000000 0.000000\n3.134043 6.792424 0.000000\n0.789307 0.379255 15.670797\nSb O\n12 24\ndirect\n0.341014 0.324110 0.184344 Sb\n0.401604 0.720977 0.167024 Sb\n0.995988 0.011600 0.493983 Sb\n0.852755 0.323637 0.184438 Sb\n0.033108 0.416210 0.480124 Sb\n0.796761 0.864498 0.657425 Sb\n0.793940 0.908127 0.279376 Sb\n0.727475 0.557979 0.823002 Sb\n0.481432 0.019947 0.496799 Sb\n0.660501 0.150880 0.820688 Sb\n0.109292 0.742817 0.845872 Sb\n0.177178 0.118021 0.947803 Sb\n0.719965 0.578008 0.115705 O\n0.513709 0.474507 0.249795 O\n0.659175 0.214010 0.123148 O\n0.230354 0.582543 0.117852 O\n0.361382 0.275442 0.435798 O\n0.468046 0.083140 0.261511 O\n0.152716 0.162393 0.562230 O\n0.038680 0.422113 0.255450 O\n0.160007 0.217257 0.113914 O\n0.312079 0.889769 0.437755 O\n0.875019 0.265877 0.431672 O\n0.954902 0.078635 0.259079 O\n0.978218 0.945582 0.746214 O\n0.074939 0.785124 0.577526 O\n0.690742 0.112057 0.571524 O\n0.821051 0.937880 0.905806 O\n0.788735 0.923025 0.420943 O\n0.884406 0.601766 0.714678 O\n0.538483 0.028972 0.738057 O\n0.597367 0.800274 0.581270 O\n0.904113 0.264164 0.862129 O\n0.316051 0.862546 0.881861 O\n0.548503 0.425703 0.771015 O\n0.373652 0.243749 0.894604 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Sb",
"O"
],
"chemical_system": "O-Sb",
"density": 4.567404823737262,
"density_atomic": 0.0536663035207496,
"volume": 670.8119925957061,
"volume_molar": 11.22145623029839,
"formula_full": "Sb12 O24",
"formula_reduced": "SbO2",
"formula_anonymous": "AB2",
"energy": -228.35787821,
"energy_per_atom": -6.343274394722222,
"energy_above_hull": null,
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"energy_uncorrected": -211.86987821,
"band_gap": 1.8679000000000008,
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"updated_at": "2021-11-28T01:35:41.768000Z",
"spacegroup": 1
},
{
"id": "mp-998603",
"created_at": "2022-09-04T14:42:17.775726Z",
"structure_string": "Rb2 Pb2 Br6\n1.0\n2.258004 -7.534092 0.000000\n2.258004 7.534092 0.000000\n0.000000 0.000000 11.342923\nRb Pb Br\n2 2 6\ndirect\n0.745659 0.254341 0.750000 Rb\n0.254341 0.745659 0.250000 Rb\n0.000000 0.000000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.633206 0.366794 0.444759 Br\n0.366794 0.633206 0.944759 Br\n0.633206 0.366794 0.055241 Br\n0.366794 0.633206 0.555241 Br\n0.071701 0.928299 0.750000 Br\n0.928299 0.071701 0.250000 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Pb",
"Br"
],
"chemical_system": "Br-Pb-Rb",
"density": 4.581313970196658,
"density_atomic": 0.02591131143951461,
"volume": 385.93183611502013,
"volume_molar": 23.24135840849903,
"formula_full": "Rb2 Pb2 Br6",
"formula_reduced": "RbPbBr3",
"formula_anonymous": "ABC3",
"energy": -35.33220957,
"energy_per_atom": -3.533220957,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -32.12820957,
"band_gap": 2.8211,
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"total_magnetization": 0.0002977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.872000Z",
"spacegroup": 63
},
{
"id": "mp-778046",
"created_at": "2022-09-04T14:42:17.780539Z",
"structure_string": "Li2 Fe2 P4 H10 O18\n1.0\n7.558610 0.000000 0.000000\n-2.766224 -7.114491 0.000000\n-3.372769 0.169018 -7.265493\nLi Fe P H O\n2 2 4 10 18\ndirect\n0.216683 0.166118 0.240779 Li\n0.783317 0.833882 0.759221 Li\n0.773189 0.260207 0.035503 Fe\n0.226811 0.739793 0.964497 Fe\n0.314163 0.081599 0.724767 P\n0.958908 0.366698 0.742295 P\n0.041092 0.633302 0.257705 P\n0.685837 0.918401 0.275233 P\n0.707900 0.139306 0.431562 H\n0.080638 0.205644 0.545070 H\n0.637091 0.421326 0.271484 H\n0.691603 0.451812 0.545453 H\n0.496767 0.526547 0.271065 H\n0.503233 0.473453 0.728935 H\n0.308397 0.548188 0.454547 H\n0.362909 0.578674 0.728516 H\n0.919362 0.794356 0.454930 H\n0.292100 0.860694 0.568438 H\n0.837652 0.040666 0.191844 O\n0.588785 0.041895 0.332177 O\n0.919237 0.258687 0.574380 O\n0.936514 0.235219 0.901618 O\n0.490789 0.242496 0.849919 O\n0.194626 0.166282 0.536659 O\n0.827881 0.474708 0.189727 O\n0.528673 0.409551 0.317463 O\n0.787575 0.467848 0.680735 O\n0.212425 0.532152 0.319265 O\n0.471327 0.590449 0.682537 O\n0.172119 0.525292 0.810273 O\n0.805374 0.833718 0.463341 O\n0.509211 0.757504 0.150081 O\n0.063486 0.764781 0.098382 O\n0.080763 0.741313 0.425620 O\n0.411215 0.958105 0.667823 O\n0.162348 0.959334 0.808156 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 2.32707637145445,
"density_atomic": 0.09214072816468387,
"volume": 390.7067017709792,
"volume_molar": 6.535807649833828,
"formula_full": "Li2 Fe2 P4 H10 O18",
"formula_reduced": "LiFeP2H5O9",
"formula_anonymous": "ABC2D5E9",
"energy": -235.65667883,
"energy_per_atom": -6.546018856388889,
"energy_above_hull": null,
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"energy_uncorrected": -218.77867883,
"band_gap": 3.5691,
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"updated_at": "2021-11-28T01:35:31.474000Z",
"spacegroup": 2
},
{
"id": "mp-740710",
"created_at": "2022-09-04T14:42:17.791517Z",
"structure_string": "Na4 Li2 P6 H16 O26\n1.0\n6.978505 0.000000 0.000000\n-2.911549 9.003516 0.000000\n-2.461864 -1.695798 9.537773\nNa Li P H O\n4 2 6 16 26\ndirect\n0.568812 0.946703 0.849947 Na\n0.431188 0.053297 0.150053 Na\n0.189978 0.659685 0.964939 Na\n0.810022 0.340315 0.035061 Na\n0.636286 0.748303 0.610720 Li\n0.363714 0.251697 0.389280 Li\n0.267089 0.296139 0.964646 P\n0.732911 0.703861 0.035354 P\n0.177162 0.220739 0.660758 P\n0.822838 0.779261 0.339242 P\n0.077238 0.980801 0.821170 P\n0.922762 0.019199 0.178830 P\n0.271976 0.797259 0.545417 H\n0.728024 0.202741 0.454583 H\n0.280938 0.693564 0.656577 H\n0.719062 0.306436 0.343423 H\n0.570299 0.211709 0.715160 H\n0.429701 0.788291 0.284840 H\n0.795585 0.206698 0.744233 H\n0.204415 0.793302 0.255767 H\n0.515190 0.458817 0.633393 H\n0.484810 0.541183 0.366607 H\n0.656956 0.566099 0.774899 H\n0.343044 0.433901 0.225101 H\n0.922586 0.576996 0.680377 H\n0.077414 0.423004 0.319623 H\n0.026875 0.454823 0.677296 H\n0.973125 0.545177 0.322704 H\n0.303830 0.327943 0.812729 O\n0.696170 0.672057 0.187271 O\n0.079865 0.131081 0.915858 O\n0.920135 0.868919 0.084142 O\n0.826140 0.594941 0.982455 O\n0.173860 0.405059 0.017545 O\n0.536433 0.717763 0.945247 O\n0.463567 0.282237 0.054753 O\n0.161444 0.053456 0.693888 O\n0.838556 0.946544 0.306112 O\n0.328423 0.258998 0.574178 O\n0.671577 0.741002 0.425822 O\n0.963032 0.235826 0.613436 O\n0.036968 0.764174 0.386564 O\n0.850710 0.884573 0.764690 O\n0.149290 0.115427 0.235310 O\n0.237235 0.918992 0.898689 O\n0.762765 0.081008 0.101311 O\n0.372630 0.776289 0.622636 O\n0.627370 0.223711 0.377364 O\n0.679910 0.193702 0.787068 O\n0.320090 0.806298 0.212932 O\n0.632828 0.554759 0.672660 O\n0.367172 0.445241 0.327340 O\n0.060539 0.563218 0.708904 O\n0.939461 0.436782 0.291096 O\n",
"nsites": 54,
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"elements": [
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"Li",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Na-O-P",
"density": 2.005594883190461,
"density_atomic": 0.09010984510826499,
"volume": 599.2685919626228,
"volume_molar": 6.683110766381333,
"formula_full": "Na4 Li2 P6 H16 O26",
"formula_reduced": "Na2LiP3H8O13",
"formula_anonymous": "AB2C3D8E13",
"energy": -334.3217829,
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"updated_at": "2021-11-28T01:35:44.683000Z",
"spacegroup": 2
},
{
"id": "mp-542459",
"created_at": "2022-09-04T14:42:17.796177Z",
"structure_string": "Ba4 Ga8 Ge8 O32\n1.0\n6.861753 6.998196 0.000000\n-6.861753 6.998196 0.000000\n0.000000 1.713743 8.859899\nBa Ga Ge O\n4 8 8 32\ndirect\n0.932742 0.433439 0.792253 Ba\n0.566561 0.067258 0.707747 Ba\n0.067258 0.566561 0.207747 Ba\n0.433439 0.932742 0.292253 Ba\n0.201933 0.067333 0.614275 Ga\n0.932667 0.798067 0.885725 Ga\n0.798067 0.932667 0.385725 Ga\n0.067333 0.201933 0.114275 Ga\n0.703675 0.448546 0.473018 Ga\n0.551454 0.296325 0.026982 Ga\n0.296325 0.551454 0.526982 Ga\n0.448546 0.703675 0.973018 Ga\n0.711940 0.571603 0.103150 Ge\n0.428397 0.288060 0.396850 Ge\n0.288060 0.428397 0.896850 Ge\n0.571603 0.711940 0.603150 Ge\n0.211682 0.942052 0.980663 Ge\n0.057948 0.788318 0.519337 Ge\n0.788318 0.057948 0.019337 Ge\n0.942052 0.211682 0.480663 Ge\n0.872323 0.630118 0.997206 O\n0.369882 0.127677 0.502794 O\n0.127677 0.369882 0.002794 O\n0.630118 0.872323 0.497206 O\n0.852233 0.354731 0.547654 O\n0.645269 0.147767 0.952346 O\n0.147767 0.645269 0.452346 O\n0.354731 0.852233 0.047654 O\n0.771195 0.521667 0.278580 O\n0.478333 0.228805 0.221420 O\n0.228805 0.478333 0.721420 O\n0.521667 0.771195 0.778580 O\n0.267895 0.026201 0.797785 O\n0.973799 0.732105 0.702215 O\n0.732105 0.973799 0.202215 O\n0.026201 0.267895 0.297785 O\n0.574031 0.687635 0.111435 O\n0.312365 0.425969 0.388565 O\n0.425969 0.312365 0.888565 O\n0.687635 0.574031 0.611435 O\n0.055090 0.184989 0.619619 O\n0.815011 0.944910 0.880381 O\n0.944910 0.815011 0.380381 O\n0.184989 0.055090 0.119619 O\n0.679192 0.435727 0.001352 O\n0.564273 0.320808 0.498648 O\n0.320808 0.564273 0.998648 O\n0.435727 0.679192 0.501352 O\n0.178642 0.921625 0.507663 O\n0.078375 0.821358 0.992337 O\n0.821358 0.078375 0.492337 O\n0.921625 0.178642 0.007663 O\n",
"nsites": 52,
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"elements": [
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"density": 4.293682107241182,
"density_atomic": 0.0611115634023821,
"volume": 850.9027932669951,
"volume_molar": 9.854339219482743,
"formula_full": "Ba4 Ga8 Ge8 O32",
"formula_reduced": "BaGa2(GeO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -354.16711853,
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"updated_at": "2021-11-28T01:35:44.558000Z",
"spacegroup": 15
},
{
"id": "mp-1080617",
"created_at": "2022-09-04T14:42:17.855615Z",
"structure_string": "Ge2 H8\n1.0\n4.000188 0.000000 0.000000\n0.000000 4.258513 0.000000\n0.000000 0.000000 4.987444\nGe H\n2 8\ndirect\n0.750000 0.270233 0.500000 Ge\n0.250000 0.729767 0.500000 Ge\n0.750000 0.126941 0.082053 H\n0.250000 0.873059 0.917947 H\n0.750000 0.631351 0.072676 H\n0.250000 0.368649 0.927324 H\n0.750000 0.631351 0.927324 H\n0.250000 0.368649 0.072676 H\n0.250000 0.873059 0.082053 H\n0.750000 0.126941 0.917947 H\n",
"nsites": 10,
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"elements": [
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"H"
],
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"density": 2.9970784661244374,
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"volume": 84.96037339296882,
"volume_molar": 5.116433275946171,
"formula_full": "Ge2 H8",
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"updated_at": "2021-11-28T01:35:45.362000Z",
"spacegroup": 51
},
{
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{
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{
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}