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{
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{
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{
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},
{
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{
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{
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"elements": [
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{
"id": "mp-704417",
"created_at": "2022-09-04T14:48:29.646770Z",
"structure_string": "Rb28 U32 V8 Cl4 O128\n1.0\n11.914070 0.000000 0.000000\n0.000000 14.446478 0.000000\n0.000000 0.000000 21.602993\nRb U V Cl O\n28 32 8 4 128\ndirect\n0.921674 0.523337 0.353399 Rb\n0.755905 0.980463 0.976065 Rb\n0.578326 0.023337 0.353399 Rb\n0.045432 0.971884 0.846540 Rb\n0.045432 0.971884 0.653460 Rb\n0.244095 0.019537 0.476065 Rb\n0.755905 0.980463 0.523935 Rb\n0.954568 0.028116 0.346540 Rb\n0.744095 0.480463 0.523935 Rb\n0.954568 0.028116 0.153460 Rb\n0.578326 0.023337 0.146601 Rb\n0.454568 0.471884 0.846540 Rb\n0.255905 0.519537 0.476065 Rb\n0.421674 0.976663 0.853399 Rb\n0.078326 0.476663 0.646601 Rb\n0.764475 0.368803 0.750000 Rb\n0.545432 0.528116 0.346540 Rb\n0.235525 0.631197 0.250000 Rb\n0.921674 0.523337 0.146601 Rb\n0.735525 0.868803 0.750000 Rb\n0.244095 0.019537 0.023935 Rb\n0.078326 0.476663 0.853399 Rb\n0.421674 0.976663 0.646601 Rb\n0.264475 0.131197 0.250000 Rb\n0.454568 0.471884 0.653460 Rb\n0.255905 0.519537 0.023935 Rb\n0.545432 0.528116 0.153460 Rb\n0.744095 0.480463 0.976065 Rb\n0.481107 0.222429 0.750000 U\n0.542574 0.728620 0.575799 U\n0.451660 0.730319 0.750000 U\n0.930197 0.721133 0.576471 U\n0.457426 0.271380 0.424201 U\n0.548340 0.269681 0.250000 U\n0.042574 0.771380 0.424201 U\n0.957426 0.228620 0.924201 U\n0.957426 0.228620 0.575799 U\n0.018893 0.722429 0.750000 U\n0.736044 0.748925 0.405874 U\n0.930197 0.721133 0.923529 U\n0.736044 0.748925 0.094126 U\n0.763956 0.248925 0.094126 U\n0.763956 0.248925 0.405874 U\n0.981107 0.277571 0.250000 U\n0.542574 0.728620 0.924201 U\n0.518893 0.777571 0.250000 U\n0.430197 0.778867 0.423529 U\n0.042574 0.771380 0.075799 U\n0.263956 0.251075 0.594126 U\n0.951660 0.769681 0.250000 U\n0.569803 0.221133 0.576471 U\n0.236044 0.751075 0.905874 U\n0.048340 0.230319 0.750000 U\n0.069803 0.278867 0.076471 U\n0.430197 0.778867 0.076471 U\n0.236044 0.751075 0.594126 U\n0.569803 0.221133 0.923529 U\n0.069803 0.278867 0.423529 U\n0.263956 0.251075 0.905874 U\n0.457426 0.271380 0.075799 U\n0.766832 0.133070 0.662059 V\n0.233168 0.866930 0.337941 V\n0.766832 0.133070 0.837941 V\n0.233168 0.866930 0.162059 V\n0.733168 0.633070 0.837941 V\n0.266832 0.366930 0.337941 V\n0.733168 0.633070 0.662059 V\n0.266832 0.366930 0.162059 V\n0.733832 0.680260 0.250000 Cl\n0.233832 0.819740 0.750000 Cl\n0.766168 0.180260 0.250000 Cl\n0.266168 0.319740 0.750000 Cl\n0.391367 0.309994 0.185551 O\n0.413926 0.150436 0.089729 O\n0.760577 0.377052 0.408473 O\n0.764767 0.167153 0.916604 O\n0.260577 0.122948 0.908473 O\n0.225141 0.981410 0.330890 O\n0.108633 0.809994 0.314449 O\n0.380588 0.762187 0.524983 O\n0.225141 0.981410 0.169110 O\n0.608981 0.343075 0.590317 O\n0.862388 0.682339 0.685761 O\n0.264767 0.332847 0.416604 O\n0.119412 0.262187 0.975017 O\n0.091641 0.754831 0.525305 O\n0.928334 0.262596 0.149925 O\n0.108981 0.156925 0.409683 O\n0.091641 0.754831 0.974695 O\n0.774859 0.018590 0.669110 O\n0.000251 0.647822 0.250000 O\n0.468971 0.656088 0.250000 O\n0.511155 0.604518 0.935308 O\n0.541373 0.096403 0.933858 O\n0.362388 0.817661 0.185761 O\n0.391019 0.656925 0.409683 O\n0.571666 0.762596 0.149925 O\n0.927697 0.397383 0.250000 O\n0.071666 0.737404 0.850075 O\n0.908359 0.245169 0.474695 O\n0.913926 0.349564 0.910271 O\n0.011155 0.895482 0.064692 O\n0.586074 0.849564 0.910271 O\n0.400832 0.746035 0.850430 O\n0.274859 0.481410 0.330890 O\n0.488845 0.395482 0.064692 O\n0.880588 0.737813 0.024983 O\n0.274859 0.481410 0.169110 O\n0.913926 0.349564 0.589729 O\n0.071666 0.737404 0.649925 O\n0.362388 0.817661 0.314239 O\n0.499749 0.147822 0.250000 O\n0.541373 0.096403 0.566142 O\n0.391019 0.656925 0.090317 O\n0.488845 0.395482 0.435308 O\n0.768578 0.120047 0.403324 O\n0.511155 0.604518 0.564692 O\n0.086074 0.650436 0.089729 O\n0.774859 0.018590 0.830890 O\n0.958627 0.596403 0.933858 O\n0.231422 0.879953 0.596676 O\n0.041373 0.403597 0.066142 O\n0.928334 0.262596 0.350075 O\n0.119412 0.262187 0.524983 O\n0.011155 0.895482 0.435308 O\n0.908359 0.245169 0.025305 O\n0.862388 0.682339 0.814239 O\n0.264767 0.332847 0.083396 O\n0.097648 0.109205 0.750000 O\n0.608981 0.343075 0.909683 O\n0.731422 0.620047 0.403324 O\n0.731422 0.620047 0.096676 O\n0.968971 0.843912 0.750000 O\n0.260577 0.122948 0.591527 O\n0.402352 0.609205 0.750000 O\n0.764767 0.167153 0.583396 O\n0.902352 0.890795 0.250000 O\n0.108981 0.156925 0.090317 O\n0.891019 0.843075 0.909683 O\n0.619412 0.237813 0.475017 O\n0.760577 0.377052 0.091527 O\n0.739423 0.877052 0.091527 O\n0.571666 0.762596 0.350075 O\n0.988845 0.104518 0.564692 O\n0.239423 0.622948 0.591527 O\n0.637612 0.182339 0.685761 O\n0.268578 0.379953 0.903324 O\n0.608633 0.690006 0.814449 O\n0.988845 0.104518 0.935308 O\n0.586074 0.849564 0.589729 O\n0.235233 0.832847 0.416604 O\n0.231422 0.879953 0.903324 O\n0.458627 0.903597 0.433858 O\n0.458627 0.903597 0.066142 O\n0.072303 0.602617 0.750000 O\n0.086074 0.650436 0.410271 O\n0.428334 0.237404 0.850075 O\n0.608633 0.690006 0.685551 O\n0.619412 0.237813 0.024983 O\n0.599168 0.253965 0.149570 O\n0.427697 0.102617 0.750000 O\n0.891367 0.190006 0.685551 O\n0.137612 0.317661 0.185761 O\n0.880588 0.737813 0.475017 O\n0.413926 0.150436 0.410271 O\n0.099168 0.246035 0.649570 O\n0.591641 0.745169 0.474695 O\n0.391367 0.309994 0.314449 O\n0.235233 0.832847 0.083396 O\n0.768578 0.120047 0.096676 O\n0.725141 0.518590 0.669110 O\n0.725141 0.518590 0.830890 O\n0.591641 0.745169 0.025305 O\n0.400832 0.746035 0.649570 O\n0.597648 0.390795 0.250000 O\n0.099168 0.246035 0.850430 O\n0.137612 0.317661 0.314239 O\n0.408359 0.254831 0.525305 O\n0.031029 0.156088 0.250000 O\n0.500251 0.852178 0.750000 O\n0.891367 0.190006 0.814449 O\n0.108633 0.809994 0.185551 O\n0.428334 0.237404 0.649925 O\n0.900832 0.753965 0.350430 O\n0.599168 0.253965 0.350430 O\n0.041373 0.403597 0.433858 O\n0.900832 0.753965 0.149570 O\n0.408359 0.254831 0.974695 O\n0.739423 0.877052 0.408473 O\n0.572303 0.897383 0.250000 O\n0.531029 0.343912 0.750000 O\n0.637612 0.182339 0.814239 O\n0.958627 0.596403 0.566142 O\n0.239423 0.622948 0.908473 O\n0.268578 0.379953 0.596676 O\n0.999749 0.352178 0.750000 O\n0.735233 0.667153 0.916604 O\n0.380588 0.762187 0.975017 O\n0.891019 0.843075 0.590317 O\n0.735233 0.667153 0.583396 O\n",
"nsites": 200,
"nelements": 5,
"elements": [
"Rb",
"U",
"V",
"Cl",
"O"
],
"chemical_system": "Cl-O-Rb-U-V",
"density": 5.630342473323493,
"density_atomic": 0.05378905851562383,
"volume": 3718.228307377922,
"volume_molar": 11.195847122423197,
"formula_full": "Rb28 U32 V8 Cl4 O128",
"formula_reduced": "Rb7U8V2ClO32",
"formula_anonymous": "AB2C7D8E32",
"energy": -1740.9348748999998,
"energy_per_atom": -8.7046743745,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1636.9428749,
"band_gap": 1.5465000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001427,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.356000Z",
"spacegroup": 62
},
{
"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,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1788.3888305500002,
"band_gap": 2.9678,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0125072,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.048000Z",
"spacegroup": 61
}
]
}