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{
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"results": [
{
"id": "mp-729099",
"created_at": "2022-09-04T14:46:38.004129Z",
"structure_string": "Rb16 Cd8 C16 N8 Cl8 O64\n1.0\n11.043926 0.000000 0.000000\n0.000000 12.479256 0.000000\n0.000000 0.000000 15.933622\nRb Cd C N Cl O\n16 8 16 8 8 64\ndirect\n0.946184 0.359060 0.888383 Rb\n0.553816 0.859060 0.111617 Rb\n0.446184 0.640940 0.611617 Rb\n0.053816 0.140940 0.388383 Rb\n0.053816 0.640940 0.111617 Rb\n0.446184 0.140940 0.888383 Rb\n0.553816 0.359060 0.388383 Rb\n0.946184 0.859060 0.611617 Rb\n0.966736 0.834862 0.884584 Rb\n0.533264 0.334862 0.115416 Rb\n0.466736 0.165138 0.615416 Rb\n0.033264 0.665138 0.384584 Rb\n0.033264 0.165138 0.115416 Rb\n0.466736 0.665138 0.884584 Rb\n0.533264 0.834862 0.384584 Rb\n0.966736 0.334862 0.615416 Rb\n0.157360 0.569363 0.754341 Cd\n0.342640 0.069363 0.245659 Cd\n0.657360 0.430637 0.745659 Cd\n0.842640 0.930637 0.254341 Cd\n0.842640 0.430637 0.245659 Cd\n0.657360 0.930637 0.754341 Cd\n0.342640 0.569363 0.254341 Cd\n0.157360 0.069363 0.745659 Cd\n0.373334 0.399053 0.760280 C\n0.126666 0.899053 0.239720 C\n0.873334 0.600947 0.739720 C\n0.626666 0.100947 0.260280 C\n0.626666 0.600947 0.239720 C\n0.873334 0.100947 0.760280 C\n0.126666 0.399053 0.260280 C\n0.373334 0.899053 0.739720 C\n0.253760 0.828388 0.741240 C\n0.246240 0.328388 0.258760 C\n0.753760 0.171612 0.758760 C\n0.746240 0.671612 0.241240 C\n0.746240 0.171612 0.258760 C\n0.753760 0.671612 0.741240 C\n0.246240 0.828388 0.241240 C\n0.253760 0.328388 0.758760 C\n0.245118 0.321619 0.002105 N\n0.254882 0.821619 0.997895 N\n0.745118 0.678381 0.497895 N\n0.754882 0.178381 0.502105 N\n0.754882 0.678381 0.997895 N\n0.745118 0.178381 0.002105 N\n0.254882 0.321619 0.502105 N\n0.245118 0.821619 0.497895 N\n0.142990 0.582301 0.910275 Cl\n0.357010 0.082301 0.089725 Cl\n0.642990 0.417699 0.589725 Cl\n0.857010 0.917699 0.410275 Cl\n0.857010 0.417699 0.089725 Cl\n0.642990 0.917699 0.910275 Cl\n0.357010 0.582301 0.410275 Cl\n0.142990 0.082301 0.589725 Cl\n0.970823 0.654747 0.737206 O\n0.529177 0.154747 0.262794 O\n0.470823 0.345253 0.762794 O\n0.029177 0.845253 0.237206 O\n0.029177 0.345253 0.262794 O\n0.470823 0.845253 0.737206 O\n0.529177 0.654747 0.237206 O\n0.970823 0.154747 0.762794 O\n0.272509 0.728369 0.741098 O\n0.227491 0.228369 0.258902 O\n0.772509 0.271631 0.758902 O\n0.727491 0.771631 0.241098 O\n0.727491 0.271631 0.258902 O\n0.772509 0.771631 0.741098 O\n0.227491 0.728369 0.241098 O\n0.272509 0.228369 0.758902 O\n0.153277 0.375989 0.757078 O\n0.346723 0.875989 0.242922 O\n0.653277 0.624011 0.742922 O\n0.846723 0.124011 0.257078 O\n0.846723 0.624011 0.242922 O\n0.653277 0.124011 0.757078 O\n0.346723 0.375989 0.257078 O\n0.153277 0.875989 0.742922 O\n0.363770 0.499469 0.757878 O\n0.136230 0.999469 0.242122 O\n0.863770 0.500531 0.742122 O\n0.636230 0.000531 0.257878 O\n0.636230 0.500531 0.242122 O\n0.863770 0.000531 0.757878 O\n0.136230 0.499469 0.257878 O\n0.363770 0.999469 0.742122 O\n0.153513 0.544366 0.618175 O\n0.346487 0.044366 0.381825 O\n0.653513 0.455634 0.881825 O\n0.846487 0.955634 0.118175 O\n0.846487 0.455634 0.381825 O\n0.653513 0.955634 0.618175 O\n0.346487 0.544366 0.118175 O\n0.153513 0.044366 0.881825 O\n0.214120 0.363436 0.071013 O\n0.285880 0.863436 0.928987 O\n0.714120 0.636564 0.428987 O\n0.785880 0.136564 0.571013 O\n0.785880 0.636564 0.928987 O\n0.714120 0.136564 0.071013 O\n0.285880 0.363436 0.571013 O\n0.214120 0.863436 0.428987 O\n0.349061 0.337580 0.972112 O\n0.150939 0.837580 0.027888 O\n0.849061 0.662420 0.527888 O\n0.650939 0.162420 0.472112 O\n0.650939 0.662420 0.027888 O\n0.849061 0.162420 0.972112 O\n0.150939 0.337580 0.472112 O\n0.349061 0.837580 0.527888 O\n0.170336 0.261768 0.963589 O\n0.329664 0.761768 0.036411 O\n0.670336 0.738232 0.536411 O\n0.829664 0.238232 0.463589 O\n0.829664 0.738232 0.036411 O\n0.670336 0.238232 0.963589 O\n0.329664 0.261768 0.463589 O\n0.170336 0.761768 0.536411 O\n",
"nsites": 120,
"nelements": 6,
"elements": [
"Rb",
"Cd",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cd-Cl-N-O-Rb",
"density": 2.932888262721961,
"density_atomic": 0.05464551888194807,
"volume": 2195.971462165794,
"volume_molar": 11.020374375087854,
"formula_full": "Rb16 Cd8 C16 N8 Cl8 O64",
"formula_reduced": "Rb2CdC2NClO8",
"formula_anonymous": "ABCD2E2F8",
"energy": -734.63332963,
"energy_per_atom": -6.121944413583334,
"energy_above_hull": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -685.75332963,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.8852497,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.922000Z",
"spacegroup": 61
},
{
"id": "mp-1201229",
"created_at": "2022-09-04T14:46:38.472537Z",
"structure_string": "Si4 H8 C4 S4 O12 F12\n1.0\n7.018251 0.000000 0.000000\n0.000000 9.562462 0.000000\n0.000000 4.067565 10.651058\nSi H C S O F\n4 8 4 4 12 12\ndirect\n0.453418 0.006004 0.098626 Si\n0.953418 0.993996 0.401374 Si\n0.546582 0.993996 0.901374 Si\n0.046582 0.006004 0.598626 Si\n0.391415 0.863212 0.195306 H\n0.891415 0.136788 0.304694 H\n0.608585 0.136788 0.804694 H\n0.108585 0.863212 0.695306 H\n0.582197 0.096566 0.146195 H\n0.082197 0.903434 0.353805 H\n0.417803 0.903434 0.853805 H\n0.917803 0.096566 0.646195 H\n0.243965 0.394237 0.932072 C\n0.743965 0.605763 0.567928 C\n0.756035 0.605763 0.067928 C\n0.256035 0.394237 0.432072 C\n0.143590 0.207408 0.948751 S\n0.643590 0.792592 0.551249 S\n0.856410 0.792592 0.051249 S\n0.356410 0.207408 0.448751 S\n0.239838 0.108688 0.073023 O\n0.739838 0.891312 0.426977 O\n0.760162 0.891312 0.926977 O\n0.260162 0.108688 0.573023 O\n0.943137 0.214835 0.968115 O\n0.443137 0.785165 0.531885 O\n0.056863 0.785165 0.031885 O\n0.556863 0.214835 0.468115 O\n0.218608 0.172658 0.844101 O\n0.718608 0.827342 0.655899 O\n0.781392 0.827342 0.155899 O\n0.281392 0.172658 0.344101 O\n0.436119 0.389039 0.924512 F\n0.936119 0.610961 0.575488 F\n0.563881 0.610961 0.075488 F\n0.063881 0.389039 0.424512 F\n0.196531 0.430810 0.031746 F\n0.696531 0.569190 0.468254 F\n0.803469 0.569190 0.968254 F\n0.303469 0.430810 0.531746 F\n0.175127 0.497661 0.826229 F\n0.675127 0.502339 0.673771 F\n0.824873 0.502339 0.173771 F\n0.324873 0.497661 0.326229 F\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Si",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-S-Si",
"density": 1.6648848488094983,
"density_atomic": 0.061554712654006395,
"volume": 714.811232201182,
"volume_molar": 9.783395129874005,
"formula_full": "Si4 H8 C4 S4 O12 F12",
"formula_reduced": "SiH2CS(OF)3",
"formula_anonymous": "ABCD2E3F3",
"energy": -247.07627754,
"energy_per_atom": -5.615369944090909,
"energy_above_hull": null,
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"energy_uncorrected": -231.85627754,
"band_gap": 5.5535,
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"updated_at": "2021-11-28T01:37:43.086000Z",
"spacegroup": 14
},
{
"id": "mp-1200588",
"created_at": "2022-09-04T14:46:38.857017Z",
"structure_string": "Zn6 P8 H48 C12 N4 O24\n1.0\n0.000000 -8.698815 0.000000\n-8.332334 -4.349408 0.000000\n-1.016205 -4.349408 -15.855303\nZn P H C N O\n6 8 48 12 4 24\ndirect\n0.658146 0.750000 0.250000 Zn\n0.341854 0.250000 0.750000 Zn\n0.486934 0.748045 0.520744 Zn\n0.755723 0.751955 0.979256 Zn\n0.513066 0.251955 0.479256 Zn\n0.244277 0.248045 0.020744 Zn\n0.413172 0.607383 0.378070 P\n0.398625 0.892617 0.121930 P\n0.586828 0.392617 0.621930 P\n0.601375 0.107383 0.878070 P\n0.736303 0.900122 0.395323 P\n0.031749 0.599878 0.104677 P\n0.263697 0.099878 0.604677 P\n0.968251 0.400122 0.895323 P\n0.923867 0.824729 0.374021 H\n0.122618 0.675271 0.125979 H\n0.076133 0.175271 0.625979 H\n0.877382 0.324729 0.874021 H\n0.272375 0.690303 0.334720 H\n0.297398 0.809697 0.165280 H\n0.727625 0.309697 0.665280 H\n0.702602 0.190303 0.834720 H\n0.787826 0.765204 0.567966 H\n0.120996 0.734796 0.932034 H\n0.212174 0.234796 0.432034 H\n0.879004 0.265204 0.067966 H\n0.816165 0.718724 0.748930 H\n0.283820 0.781276 0.751070 H\n0.183835 0.281276 0.251070 H\n0.716180 0.218724 0.248930 H\n0.627636 0.863679 0.707038 H\n0.198353 0.636321 0.792962 H\n0.372364 0.136321 0.292962 H\n0.801647 0.363679 0.207038 H\n0.695028 0.652688 0.703696 H\n0.051412 0.847312 0.796304 H\n0.304972 0.347312 0.296304 H\n0.948588 0.152688 0.203696 H\n0.104058 0.560761 0.642771 H\n0.307589 0.939239 0.857229 H\n0.895942 0.439239 0.357229 H\n0.692411 0.060761 0.142771 H\n0.964095 0.488372 0.618690 H\n0.071157 0.011628 0.881310 H\n0.035905 0.511628 0.381310 H\n0.928843 0.988372 0.118690 H\n0.083843 0.573822 0.536170 H\n0.193834 0.926178 0.963830 H\n0.916157 0.426178 0.463830 H\n0.806166 0.073822 0.036170 H\n0.008508 0.863131 0.541461 H\n0.413100 0.636869 0.958539 H\n0.991492 0.136869 0.458539 H\n0.586900 0.363131 0.041461 H\n0.806418 0.987452 0.609583 H\n0.403453 0.512548 0.890417 H\n0.193582 0.012548 0.390417 H\n0.596547 0.487452 0.109583 H\n0.996718 0.847175 0.652051 H\n0.495943 0.652825 0.847949 H\n0.003282 0.152825 0.347949 H\n0.504057 0.347175 0.152051 H\n0.740955 0.744672 0.699944 C\n0.185571 0.755328 0.800056 C\n0.259045 0.255328 0.300056 C\n0.814429 0.244672 0.199944 C\n0.013710 0.579708 0.602289 C\n0.195706 0.920292 0.897711 C\n0.986290 0.420292 0.397711 C\n0.804294 0.079708 0.102289 C\n0.921369 0.869438 0.603716 C\n0.394523 0.630562 0.896284 C\n0.078631 0.130562 0.396284 C\n0.605477 0.369438 0.103716 C\n0.859511 0.741669 0.615232 N\n0.216411 0.758331 0.884768 N\n0.140489 0.258331 0.384768 N\n0.783589 0.241669 0.115232 N\n0.693748 0.800376 0.476560 O\n0.970684 0.699624 0.023440 O\n0.306252 0.199624 0.523440 O\n0.029316 0.300376 0.976560 O\n0.666858 0.890534 0.321175 O\n0.878567 0.609466 0.178825 O\n0.333142 0.109466 0.678825 O\n0.121433 0.390534 0.821175 O\n0.360476 0.718228 0.449292 O\n0.527995 0.781772 0.050708 O\n0.639524 0.281772 0.550708 O\n0.472005 0.218228 0.949292 O\n0.587787 0.587096 0.316134 O\n0.491017 0.912904 0.183866 O\n0.412213 0.412904 0.683866 O\n0.508983 0.087096 0.816134 O\n0.592113 0.554648 0.593084 O\n0.739845 0.945352 0.906916 O\n0.407887 0.445352 0.406916 O\n0.260155 0.054648 0.093084 O\n0.314226 0.926223 0.590912 O\n0.831360 0.573777 0.909088 O\n0.685774 0.073777 0.409088 O\n0.168640 0.426223 0.090912 O\n",
"nsites": 102,
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"elements": [
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"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 1.8390619430315667,
"density_atomic": 0.08875623285768938,
"volume": 1149.2150659835406,
"volume_molar": 6.785034206730952,
"formula_full": "Zn6 P8 H48 C12 N4 O24",
"formula_reduced": "Zn3P4H24C6(NO6)2",
"formula_anonymous": "A2B3C4D6E12F24",
"energy": -578.85165678,
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"updated_at": "2021-11-28T01:37:42.544000Z",
"spacegroup": 15
},
{
"id": "mp-1235256",
"created_at": "2022-09-04T14:46:41.972470Z",
"structure_string": "Ba1 Li1 Al3 P2 H2 O14\n1.0\n5.228896 3.307577 -3.602365\n-5.230775 3.307631 3.598975\n0.264604 -0.005867 7.628712\nBa Li Al P H O\n1 1 3 2 2 14\ndirect\n0.000304 0.995900 0.992398 Ba\n0.456248 0.534909 0.758118 Li\n0.996133 0.995453 0.482677 Al\n0.501129 0.000892 0.488780 Al\n0.993181 0.492869 0.487044 Al\n0.280102 0.712411 0.863853 P\n0.714614 0.275914 0.120965 P\n0.329344 0.666291 0.341539 H\n0.675718 0.320992 0.644884 H\n0.348442 0.642397 0.095627 O\n0.630100 0.357167 0.884895 O\n0.133768 0.855918 0.757262 O\n0.857281 0.132495 0.206125 O\n0.135864 0.488904 0.774156 O\n0.504580 0.858793 0.775258 O\n0.495124 0.116609 0.210561 O\n0.875523 0.496982 0.209020 O\n0.320019 0.674300 0.463276 O\n0.687743 0.307138 0.528904 O\n0.789453 0.971405 0.583854 O\n0.023091 0.204694 0.582826 O\n0.976655 0.784103 0.391538 O\n0.209681 0.017324 0.392868 O\n",
"nsites": 23,
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"elements": [
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"Li",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-Ba-H-Li-O-P",
"density": 3.153382247308039,
"density_atomic": 0.0851130417930053,
"volume": 270.2288570056742,
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"formula_full": "Ba1 Li1 Al3 P2 H2 O14",
"formula_reduced": "BaLiAl3P2(HO7)2",
"formula_anonymous": "ABC2D2E3F14",
"energy": -161.66621852,
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"updated_at": "2021-11-28T01:37:48.841000Z",
"spacegroup": 8
},
{
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