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{
"id": "mp-667369",
"created_at": "2022-09-04T14:48:09.132812Z",
"structure_string": "Ca16 Zr40 Ti16 O128\n1.0\n10.251994 0.000000 0.000000\n0.000000 15.409310 0.000000\n0.000000 0.000000 15.421208\nCa Zr Ti O\n16 40 16 128\ndirect\n0.126340 0.581511 0.332108 Ca\n0.626340 0.418489 0.167892 Ca\n0.876164 0.583134 0.167442 Ca\n0.876164 0.083134 0.332558 Ca\n0.623836 0.583134 0.667442 Ca\n0.623836 0.083134 0.832558 Ca\n0.373660 0.581511 0.832108 Ca\n0.126340 0.081511 0.167892 Ca\n0.123836 0.916866 0.667442 Ca\n0.373660 0.081511 0.667892 Ca\n0.626340 0.918489 0.332108 Ca\n0.376164 0.416866 0.332558 Ca\n0.376164 0.916866 0.167442 Ca\n0.873660 0.418489 0.667892 Ca\n0.873660 0.918489 0.832108 Ca\n0.123836 0.416866 0.832558 Ca\n0.392986 0.410238 0.980012 Zr\n0.387998 0.586789 0.482335 Zr\n0.356016 0.230663 0.839840 Zr\n0.607014 0.589762 0.019988 Zr\n0.637590 0.231059 0.663411 Zr\n0.125217 0.765277 0.483324 Zr\n0.625217 0.734723 0.483324 Zr\n0.107014 0.910238 0.019988 Zr\n0.874783 0.234723 0.516676 Zr\n0.356016 0.730663 0.660160 Zr\n0.612002 0.413211 0.517665 Zr\n0.887998 0.913211 0.482335 Zr\n0.143984 0.730663 0.160160 Zr\n0.387998 0.086789 0.017665 Zr\n0.374783 0.265277 0.516676 Zr\n0.856016 0.769337 0.660160 Zr\n0.887998 0.413211 0.017665 Zr\n0.874783 0.734723 0.983324 Zr\n0.612002 0.913211 0.982335 Zr\n0.137590 0.768941 0.836589 Zr\n0.112002 0.586789 0.982335 Zr\n0.107014 0.410238 0.480012 Zr\n0.892986 0.089762 0.980012 Zr\n0.392986 0.910238 0.519988 Zr\n0.137590 0.268941 0.663411 Zr\n0.862410 0.731059 0.336589 Zr\n0.374783 0.765277 0.983324 Zr\n0.362410 0.268941 0.163411 Zr\n0.362410 0.768941 0.336589 Zr\n0.637590 0.731059 0.836589 Zr\n0.643984 0.269337 0.339840 Zr\n0.125217 0.265277 0.016676 Zr\n0.607014 0.089762 0.480012 Zr\n0.862410 0.231059 0.163411 Zr\n0.143984 0.230663 0.339840 Zr\n0.643984 0.769337 0.160160 Zr\n0.625217 0.234723 0.016676 Zr\n0.892986 0.589762 0.519988 Zr\n0.856016 0.269337 0.839840 Zr\n0.112002 0.086789 0.517665 Zr\n0.876798 0.914453 0.163708 Ti\n0.123202 0.585547 0.663708 Ti\n0.376798 0.585547 0.163708 Ti\n0.626503 0.077441 0.172981 Ti\n0.626503 0.577441 0.327019 Ti\n0.126503 0.422559 0.172981 Ti\n0.376798 0.085547 0.336292 Ti\n0.373497 0.922559 0.827019 Ti\n0.876798 0.414453 0.336292 Ti\n0.126503 0.922559 0.327019 Ti\n0.873497 0.577441 0.827019 Ti\n0.623202 0.414453 0.836292 Ti\n0.623202 0.914453 0.663708 Ti\n0.123202 0.085547 0.836292 Ti\n0.873497 0.077441 0.672981 Ti\n0.373497 0.422559 0.672981 Ti\n0.043584 0.005846 0.921905 O\n0.249664 0.998601 0.070585 O\n0.493098 0.835113 0.617078 O\n0.297112 0.171973 0.257089 O\n0.752105 0.000448 0.212795 O\n0.507263 0.329482 0.433682 O\n0.746663 0.684556 0.078455 O\n0.250336 0.498601 0.929415 O\n0.750147 0.640208 0.917963 O\n0.246663 0.815444 0.078455 O\n0.456416 0.505846 0.078095 O\n0.747202 0.367609 0.415803 O\n0.504228 0.669930 0.933016 O\n0.741805 0.817471 0.918625 O\n0.499294 0.962769 0.750524 O\n0.297112 0.671973 0.242911 O\n0.249853 0.859792 0.417963 O\n0.250147 0.859792 0.917963 O\n0.202888 0.671973 0.742911 O\n0.004228 0.830070 0.933016 O\n0.506902 0.664887 0.117078 O\n0.752105 0.500448 0.287205 O\n0.749664 0.501399 0.070585 O\n0.992737 0.829482 0.566318 O\n0.249664 0.498601 0.429415 O\n0.252798 0.132391 0.915803 O\n0.507263 0.829482 0.066318 O\n0.004228 0.330070 0.566984 O\n0.999294 0.037231 0.749476 O\n0.495772 0.330070 0.066984 O\n0.502864 0.820627 0.249686 O\n0.258195 0.682529 0.418625 O\n0.006902 0.335113 0.382922 O\n0.000706 0.462769 0.249476 O\n0.002864 0.179373 0.250314 O\n0.253337 0.315444 0.921545 O\n0.044995 0.492525 0.078022 O\n0.758195 0.317471 0.081375 O\n0.006902 0.835113 0.117078 O\n0.002864 0.679373 0.249686 O\n0.741805 0.317471 0.581375 O\n0.497136 0.179373 0.750314 O\n0.708773 0.171662 0.243469 O\n0.252105 0.999552 0.287205 O\n0.496447 0.831497 0.889324 O\n0.252105 0.499552 0.212795 O\n0.749664 0.001399 0.429415 O\n0.003553 0.831497 0.389324 O\n0.992737 0.329482 0.933682 O\n0.456416 0.005846 0.421905 O\n0.497136 0.679373 0.749686 O\n0.493098 0.335113 0.882922 O\n0.043584 0.505846 0.578095 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O\n0.500706 0.537231 0.250524 O\n0.246663 0.315444 0.421545 O\n0.247202 0.132391 0.415803 O\n0.044995 0.992525 0.421978 O\n0.544995 0.007475 0.078022 O\n0.253337 0.815444 0.578455 O\n0.258195 0.182529 0.081375 O\n0.291227 0.328338 0.743469 O\n0.702888 0.328027 0.757089 O\n0.502864 0.320627 0.250314 O\n0.996447 0.168503 0.610676 O\n0.247895 0.999552 0.787205 O\n0.455005 0.492525 0.578022 O\n0.797112 0.328027 0.257089 O\n0.997136 0.820627 0.749686 O\n0.247895 0.499552 0.712795 O\n0.956416 0.494154 0.421905 O\n0.499294 0.462769 0.749476 O\n0.492737 0.170518 0.933682 O\n0.955005 0.507475 0.921978 O\n0.208773 0.328338 0.243469 O\n0.249853 0.359792 0.082037 O\n0.752798 0.867609 0.584197 O\n0.749853 0.640208 0.417963 O\n0.747895 0.500448 0.787205 O\n0.750336 0.001399 0.929415 O\n0.544995 0.507475 0.421978 O\n0.750336 0.501399 0.570585 O\n0.749853 0.140208 0.082037 O\n0.702888 0.828027 0.742911 O\n0.791227 0.171662 0.743469 O\n0.252798 0.632391 0.584197 O\n0.503553 0.168503 0.110676 O\n0.993098 0.664887 0.617078 O\n0.995772 0.169930 0.066984 O\n0.999294 0.537231 0.750524 O\n0.007263 0.170518 0.433682 O\n0.543584 0.494154 0.921905 O\n0.993098 0.164887 0.882922 O\n0.003553 0.331497 0.110676 O\n0.750147 0.140208 0.582037 O\n0.996447 0.668503 0.889324 O\n",
"nsites": 200,
"nelements": 4,
"elements": [
"Ca",
"Zr",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ti-Zr",
"density": 4.842195450446651,
"density_atomic": 0.08209563475449601,
"volume": 2436.183124694665,
"volume_molar": 7.335518847023953,
"formula_full": "Ca16 Zr40 Ti16 O128",
"formula_reduced": "Ca2Zr5Ti2O16",
"formula_anonymous": "A2B2C5D16",
"energy": -1876.32483055,
"energy_per_atom": -9.38162415275,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1788.3888305500002,
"band_gap": 2.9678,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:38:27.048000Z",
"spacegroup": 61
},
{
"id": "mp-722571",
"created_at": "2022-09-04T14:39:11.150209Z",
"structure_string": "Re20 H20 C80 O80\n1.0\n-9.367731 0.000000 0.000000\n-1.416130 -18.564458 0.000000\n-0.622999 -4.323712 19.047432\nRe H C O\n20 20 80 80\ndirect\n0.532690 0.131524 0.166265 Re\n0.467310 0.868476 0.833735 Re\n0.580790 0.109779 0.347846 Re\n0.419210 0.890221 0.652154 Re\n0.471045 0.277823 0.376667 Re\n0.528955 0.722177 0.623333 Re\n0.578629 0.391217 0.229816 Re\n0.421371 0.608783 0.770184 Re\n0.463337 0.321574 0.100348 Re\n0.536663 0.678426 0.899652 Re\n0.975294 0.636712 0.164478 Re\n0.024706 0.363288 0.835522 Re\n0.048435 0.603683 0.344945 Re\n0.951565 0.396317 0.655055 Re\n0.018553 0.774900 0.375900 Re\n0.981447 0.225100 0.624100 Re\n0.134420 0.879571 0.225018 Re\n0.865580 0.120429 0.774982 Re\n0.945749 0.828411 0.103154 Re\n0.054251 0.171589 0.896846 Re\n0.574129 0.151677 0.251922 H\n0.425871 0.848323 0.748078 H\n0.496810 0.204757 0.326386 H\n0.503190 0.795243 0.673614 H\n0.550122 0.301213 0.287978 H\n0.449878 0.698787 0.712022 H\n0.472337 0.330001 0.192559 H\n0.527663 0.669999 0.807441 H\n0.525331 0.232978 0.160170 H\n0.474669 0.767022 0.839830 H\n0.002602 0.652918 0.253474 H\n0.997398 0.347082 0.746526 H\n0.082631 0.702568 0.329295 H\n0.917369 0.297432 0.670705 H\n0.043435 0.803280 0.280641 H\n0.956565 0.196720 0.719359 H\n0.972701 0.851119 0.189386 H\n0.027299 0.148881 0.810614 H\n0.996526 0.736636 0.160628 H\n0.003474 0.263364 0.839372 H\n0.324874 0.120690 0.190894 C\n0.675126 0.879310 0.809106 C\n0.569717 0.025622 0.188960 C\n0.430283 0.974378 0.811040 C\n0.495892 0.124536 0.070534 C\n0.504108 0.875464 0.929466 C\n0.740444 0.145669 0.144204 C\n0.259556 0.854331 0.855796 C\n0.373972 0.088964 0.364039 C\n0.626028 0.911036 0.635961 C\n0.612723 0.087201 0.447998 C\n0.387277 0.912799 0.552002 C\n0.635991 0.007142 0.348403 C\n0.364009 0.992859 0.651597 C\n0.786095 0.133356 0.331765 C\n0.213905 0.866644 0.668235 C\n0.276272 0.273928 0.338888 C\n0.723728 0.726072 0.661112 C\n0.409819 0.368913 0.405694 C\n0.590181 0.631087 0.594306 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O\n0.626416 0.819468 0.160171 O\n0.373584 0.180532 0.839829 O\n0.839650 0.808053 0.960307 O\n0.160350 0.191947 0.039693 O\n0.881613 0.997606 0.056702 O\n0.118387 0.002394 0.943298 O\n0.253944 0.818128 0.034487 O\n0.746056 0.181872 0.965513 O\n",
"nsites": 200,
"nelements": 4,
"elements": [
"Re",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Re",
"density": 3.00032212554307,
"density_atomic": 0.060377743540371905,
"volume": 3312.4788750389275,
"volume_molar": 9.974107025005436,
"formula_full": "Re20 H20 C80 O80",
"formula_reduced": "ReH(CO)4",
"formula_anonymous": "ABC4D4",
"energy": -1631.51601459,
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"updated_at": "2021-11-28T01:34:31.437000Z",
"spacegroup": 2
},
{
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{
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{
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{
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{
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{
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}
]
}