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{
"id": "mp-1203564",
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{
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"structure_string": "Rb8 Au8 C16 N16\n1.0\n4.666327 9.260577 0.000000\n-4.666327 9.260577 0.000000\n0.000000 3.987401 13.297605\nRb Au C N\n8 8 16 16\ndirect\n0.422308 0.227908 0.982695 Rb\n0.772092 0.577692 0.517305 Rb\n0.227908 0.422308 0.482695 Rb\n0.483837 0.010641 0.316290 Rb\n0.577692 0.772092 0.017305 Rb\n0.516163 0.989359 0.683710 Rb\n0.989359 0.516163 0.183710 Rb\n0.010641 0.483837 0.816290 Rb\n0.513007 0.486993 0.750000 Au\n0.135239 0.832184 0.576983 Au\n0.864761 0.167816 0.423017 Au\n0.832184 0.135239 0.076983 Au\n0.099718 0.900282 0.250000 Au\n0.486993 0.513007 0.250000 Au\n0.900282 0.099718 0.750000 Au\n0.167816 0.864761 0.923017 Au\n0.600837 0.584292 0.794847 C\n0.022938 0.225006 0.404674 C\n0.584292 0.600837 0.294847 C\n0.314480 0.860634 0.558153 C\n0.003010 0.219400 0.687732 C\n0.139366 0.685520 0.941847 C\n0.977062 0.774994 0.595326 C\n0.860634 0.314480 0.058153 C\n0.219400 0.003010 0.187732 C\n0.685520 0.139366 0.441847 C\n0.415708 0.399163 0.705153 C\n0.996990 0.780600 0.312268 C\n0.225006 0.022938 0.904674 C\n0.774994 0.977062 0.095326 C\n0.399163 0.415708 0.205153 C\n0.780600 0.996990 0.812268 C\n0.730264 0.892781 0.106054 N\n0.297857 0.054836 0.150393 N\n0.645795 0.649089 0.320859 N\n0.892781 0.730264 0.606054 N\n0.350911 0.354205 0.179141 N\n0.649089 0.645795 0.820859 N\n0.867140 0.426734 0.047471 N\n0.426734 0.867140 0.547471 N\n0.573266 0.132860 0.452529 N\n0.269736 0.107219 0.893946 N\n0.702143 0.945164 0.849607 N\n0.107219 0.269736 0.393946 N\n0.354205 0.350911 0.679141 N\n0.945164 0.702143 0.349607 N\n0.054836 0.297857 0.650393 N\n0.132860 0.573266 0.952529 N\n",
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},
{
"id": "mp-1227812",
"created_at": "2022-09-04T14:47:16.775492Z",
"structure_string": "Ca2 Al4 Si8 O30\n1.0\n7.676736 0.000000 0.000000\n2.750554 9.714456 0.000000\n2.812812 0.483958 9.719535\nCa Al Si O\n2 4 8 30\ndirect\n0.754535 0.258773 0.262821 Ca\n0.245465 0.741227 0.737179 Ca\n0.736686 0.179538 0.571611 Al\n0.739565 0.569289 0.178905 Al\n0.263314 0.820462 0.428389 Al\n0.260435 0.430711 0.821095 Al\n0.331109 0.300411 0.534600 Si\n0.333640 0.533255 0.299735 Si\n0.668891 0.699589 0.465400 Si\n0.666360 0.466745 0.700265 Si\n0.159419 0.143769 0.378382 Si\n0.160470 0.377754 0.143535 Si\n0.840581 0.856231 0.621618 Si\n0.839530 0.622246 0.856465 Si\n0.275387 0.447257 0.447100 O\n0.724613 0.552743 0.552900 O\n0.719432 0.303901 0.681398 O\n0.725449 0.677912 0.303231 O\n0.280568 0.696099 0.318602 O\n0.274551 0.322088 0.696769 O\n0.929151 0.173126 0.420407 O\n0.930697 0.418742 0.174130 O\n0.070849 0.826874 0.579593 O\n0.069303 0.581258 0.825870 O\n0.222201 0.194431 0.501718 O\n0.225059 0.500972 0.193694 O\n0.777799 0.805569 0.498282 O\n0.774941 0.499028 0.806306 O\n0.256766 0.983793 0.351131 O\n0.258248 0.352246 0.983293 O\n0.743234 0.016207 0.648869 O\n0.741752 0.647754 0.016707 O\n0.220687 0.234578 0.234813 O\n0.779313 0.765422 0.765187 O\n0.559152 0.235405 0.478507 O\n0.561775 0.474516 0.235291 O\n0.440848 0.764595 0.521493 O\n0.438225 0.525484 0.764709 O\n0.902600 0.157037 0.023503 O\n0.097400 0.842963 0.976497 O\n0.343383 0.915724 0.854144 O\n0.222306 0.910468 0.972274 O\n0.656617 0.084276 0.145856 O\n0.777694 0.089532 0.027726 O\n",
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],
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{
"id": "mp-1197149",
"created_at": "2022-09-04T14:42:21.287873Z",
"structure_string": "Re2 Si4 P6 O30\n1.0\n-7.972997 0.000000 0.000000\n3.984240 6.920398 0.000000\n-0.931905 -3.165476 -10.493968\nRe Si P O\n2 4 6 30\ndirect\n0.770307 0.470295 0.575677 Re\n0.229693 0.529705 0.424323 Re\n0.161676 0.321623 0.974025 Si\n0.838324 0.678377 0.025975 Si\n0.482325 0.930456 0.847517 Si\n0.517675 0.069544 0.152483 Si\n0.833722 0.316269 0.826239 P\n0.166278 0.683731 0.173761 P\n0.521057 0.566906 0.827144 P\n0.478943 0.433094 0.172856 P\n0.083514 0.878450 0.827375 P\n0.916486 0.121550 0.172625 P\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.860475 0.371939 0.702749 O\n0.139525 0.628061 0.297251 O\n0.298947 0.932182 0.793574 O\n0.701053 0.067818 0.206426 O\n0.954638 0.752259 0.704713 O\n0.045362 0.247741 0.295287 O\n0.695772 0.712359 0.924784 O\n0.304228 0.287641 0.075216 O\n0.037290 0.763482 0.927886 O\n0.962710 0.236518 0.072114 O\n0.026266 0.355454 0.875429 O\n0.973734 0.644546 0.124571 O\n0.448912 0.700729 0.792805 O\n0.551088 0.299271 0.207195 O\n0.718333 0.595457 0.495028 O\n0.281667 0.404543 0.504972 O\n0.573394 0.462470 0.701029 O\n0.426606 0.537530 0.298971 O\n0.743603 0.421619 0.927728 O\n0.256397 0.578381 0.072272 O\n0.357998 0.402503 0.875785 O\n0.642002 0.597497 0.124215 O\n0.075560 0.072627 0.877299 O\n0.924440 0.927373 0.122701 O\n0.621273 0.224029 0.489179 O\n0.378727 0.775971 0.510821 O\n0.680873 0.081945 0.794409 O\n0.319127 0.918055 0.205591 O\n",
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},
{
"id": "mp-1208798",
"created_at": "2022-09-04T14:41:08.424989Z",
"structure_string": "U2 H20 C2 Se4 N8 O16\n1.0\n7.152433 0.000000 0.000000\n-2.235248 -9.307454 0.000000\n-3.260812 0.513783 -9.144332\nU H C Se N O\n2 20 2 4 8 16\ndirect\n0.236234 0.470705 0.808413 U\n0.763766 0.529295 0.191587 U\n0.203896 0.763708 0.094226 H\n0.796104 0.236292 0.905774 H\n0.044358 0.903550 0.239522 H\n0.955642 0.096450 0.760478 H\n0.243155 0.847896 0.731370 H\n0.756845 0.152104 0.268630 H\n0.355256 0.931445 0.115673 H\n0.644744 0.068555 0.884327 H\n0.402255 0.810630 0.251812 H\n0.597745 0.189370 0.748188 H\n0.261567 0.989042 0.383065 H\n0.738433 0.010958 0.616935 H\n0.237764 0.991459 0.839033 H\n0.762236 0.008541 0.160967 H\n0.733457 0.804025 0.493088 H\n0.266543 0.195975 0.506912 H\n0.041695 0.256656 0.467249 H\n0.958305 0.743344 0.532751 H\n0.553316 0.209696 0.907416 H\n0.446684 0.790304 0.092584 H\n0.978469 0.915438 0.663076 C\n0.021531 0.084562 0.336924 C\n0.740589 0.770760 0.928062 Se\n0.259411 0.229240 0.071938 Se\n0.310892 0.636720 0.483421 Se\n0.689108 0.363280 0.516579 Se\n0.116768 0.186800 0.444867 N\n0.883232 0.813200 0.555133 N\n0.174336 0.926438 0.744699 N\n0.825664 0.073562 0.255301 N\n0.353410 0.823397 0.139156 N\n0.646590 0.176603 0.860844 N\n0.123175 0.992901 0.309463 N\n0.876825 0.007099 0.690537 N\n0.074010 0.248859 0.907227 O\n0.925990 0.751141 0.092773 O\n0.288142 0.660078 0.655718 O\n0.711858 0.339922 0.344282 O\n0.115093 0.578130 0.887637 O\n0.884907 0.421870 0.112363 O\n0.361009 0.369328 0.724574 O\n0.638991 0.630672 0.275426 O\n0.055374 0.626337 0.376392 O\n0.944626 0.373663 0.623608 O\n0.648700 0.906227 0.968882 O\n0.351300 0.093773 0.031118 O\n0.432920 0.801530 0.451090 O\n0.567080 0.198470 0.548910 O\n0.563870 0.617016 0.949962 O\n0.436130 0.382984 0.050038 O\n",
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},
{
"id": "mp-1197504",
"created_at": "2022-09-04T14:41:28.545205Z",
"structure_string": "Sm8 Re12 Si20\n1.0\n11.023385 0.000000 0.000000\n0.000000 11.023385 0.000000\n0.000000 0.000000 5.677914\nSm Re Si\n8 12 20\ndirect\n0.576129 0.737897 0.500000 Sm\n0.423871 0.262103 0.500000 Sm\n0.076129 0.762103 0.000000 Sm\n0.923871 0.237897 0.000000 Sm\n0.262103 0.576129 0.500000 Sm\n0.737897 0.423871 0.500000 Sm\n0.237897 0.076129 0.000000 Sm\n0.762103 0.923871 0.000000 Sm\n0.875033 0.852924 0.500000 Re\n0.124967 0.147076 0.500000 Re\n0.375033 0.647076 0.000000 Re\n0.624967 0.352924 0.000000 Re\n0.147076 0.875033 0.500000 Re\n0.852924 0.124967 0.500000 Re\n0.352924 0.375033 0.000000 Re\n0.647076 0.624967 0.000000 Re\n0.500000 0.000000 0.250000 Re\n0.000000 0.500000 0.750000 Re\n0.000000 0.500000 0.250000 Re\n0.500000 0.000000 0.750000 Re\n0.672970 0.172970 0.250000 Si\n0.327030 0.827030 0.250000 Si\n0.172970 0.327030 0.750000 Si\n0.827030 0.672970 0.750000 Si\n0.827030 0.672970 0.250000 Si\n0.172970 0.327030 0.250000 Si\n0.672970 0.172970 0.750000 Si\n0.327030 0.827030 0.750000 Si\n0.500000 0.500000 0.245634 Si\n0.000000 0.000000 0.745634 Si\n0.500000 0.500000 0.754366 Si\n0.000000 0.000000 0.254366 Si\n0.683983 0.975922 0.500000 Si\n0.316017 0.024078 0.500000 Si\n0.183983 0.524078 0.000000 Si\n0.816017 0.475922 0.000000 Si\n0.024078 0.683983 0.500000 Si\n0.975922 0.316017 0.500000 Si\n0.475922 0.183983 0.000000 Si\n0.524078 0.816017 0.000000 Si\n",
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},
{
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"volume_molar": 10.10068820580985,
"formula_full": "Hg24 Te8 O48",
"formula_reduced": "Hg3TeO6",
"formula_anonymous": "AB3C6",
"energy": -351.83079856,
"energy_per_atom": -4.397884982,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.85479856,
"band_gap": 1.1609,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0561769,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.020000Z",
"spacegroup": 206
}
]
}