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{
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{
"id": "mp-1209739",
"created_at": "2022-09-04T14:44:11.773715Z",
"structure_string": "Pr12 Ti4 Cl20 O16\n1.0\n4.073939 0.000000 0.000000\n0.000000 14.692066 0.000000\n0.000000 0.000000 16.819827\nPr Ti Cl O\n12 4 20 16\ndirect\n0.250000 0.261076 0.129813 Pr\n0.750000 0.738924 0.870187 Pr\n0.750000 0.761076 0.370187 Pr\n0.250000 0.238924 0.629813 Pr\n0.250000 0.084287 0.379168 Pr\n0.750000 0.915713 0.620832 Pr\n0.750000 0.584287 0.120832 Pr\n0.250000 0.415713 0.879168 Pr\n0.250000 0.580820 0.620516 Pr\n0.750000 0.419180 0.379484 Pr\n0.750000 0.080820 0.879484 Pr\n0.250000 0.919180 0.120516 Pr\n0.250000 0.589465 0.291442 Ti\n0.750000 0.410535 0.708558 Ti\n0.750000 0.089465 0.208558 Ti\n0.250000 0.910535 0.791442 Ti\n0.250000 0.715823 0.021336 Cl\n0.750000 0.284177 0.978664 Cl\n0.750000 0.215823 0.478664 Cl\n0.250000 0.784177 0.521336 Cl\n0.250000 0.096570 0.016337 Cl\n0.750000 0.903430 0.983663 Cl\n0.750000 0.596570 0.483663 Cl\n0.250000 0.403430 0.516337 Cl\n0.250000 0.899443 0.297854 Cl\n0.750000 0.100557 0.702146 Cl\n0.750000 0.399443 0.202146 Cl\n0.250000 0.600557 0.797854 Cl\n0.250000 0.274681 0.320481 Cl\n0.750000 0.725319 0.679519 Cl\n0.750000 0.774681 0.179519 Cl\n0.250000 0.225319 0.820481 Cl\n0.250000 0.442918 0.054165 Cl\n0.750000 0.557082 0.945835 Cl\n0.750000 0.942918 0.445835 Cl\n0.250000 0.057082 0.554165 Cl\n0.250000 0.091377 0.208420 O\n0.750000 0.908623 0.791580 O\n0.750000 0.591377 0.291580 O\n0.250000 0.408623 0.708420 O\n0.250000 0.698979 0.345701 O\n0.750000 0.301021 0.654299 O\n0.750000 0.198979 0.154299 O\n0.250000 0.801021 0.845701 O\n0.250000 0.589976 0.181643 O\n0.750000 0.410024 0.818357 O\n0.750000 0.089976 0.318357 O\n0.250000 0.910024 0.681643 O\n0.250000 0.481574 0.348274 O\n0.750000 0.518426 0.651726 O\n0.750000 0.981574 0.151726 O\n0.250000 0.018426 0.848274 O\n",
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"O"
],
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"volume": 1006.7436919928672,
"volume_molar": 11.659138889275251,
"formula_full": "Pr12 Ti4 Cl20 O16",
"formula_reduced": "Pr3TiCl5O4",
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"energy": -373.054604,
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"updated_at": "2021-11-28T01:36:27.186000Z",
"spacegroup": 62
},
{
"id": "mp-554363",
"created_at": "2022-09-04T14:41:55.074521Z",
"structure_string": "Pr8 Ti12 Cl8 O32\n1.0\n5.076431 0.000000 0.000000\n0.000000 11.758889 0.000000\n0.000000 0.000000 14.965603\nPr Ti Cl O\n8 12 8 32\ndirect\n0.021330 0.861974 0.162100 Pr\n0.478670 0.861974 0.837900 Pr\n0.521330 0.138026 0.162100 Pr\n0.978670 0.138026 0.837900 Pr\n0.021330 0.361974 0.337900 Pr\n0.478670 0.361974 0.662100 Pr\n0.978670 0.638026 0.662100 Pr\n0.521330 0.638026 0.337900 Pr\n0.750000 0.091025 0.500000 Ti\n0.250000 0.408975 0.000000 Ti\n0.250000 0.908975 0.500000 Ti\n0.627624 0.423674 0.162507 Ti\n0.127623 0.076326 0.337493 Ti\n0.372376 0.576326 0.837493 Ti\n0.872376 0.423674 0.837493 Ti\n0.750000 0.591025 0.000000 Ti\n0.127623 0.576326 0.162507 Ti\n0.627624 0.923674 0.337493 Ti\n0.372376 0.076326 0.662507 Ti\n0.872376 0.923674 0.662507 Ti\n0.482992 0.602317 0.576128 Cl\n0.517008 0.397683 0.423872 Cl\n0.017008 0.602317 0.423872 Cl\n0.517008 0.897683 0.076128 Cl\n0.017008 0.102317 0.076128 Cl\n0.982992 0.897683 0.923872 Cl\n0.482992 0.102317 0.923872 Cl\n0.982992 0.397683 0.576128 Cl\n0.437500 0.544940 0.076713 O\n0.672466 0.530723 0.762738 O\n0.827534 0.530723 0.237262 O\n0.747028 0.299605 0.220642 O\n0.827534 0.030723 0.262738 O\n0.575208 0.181188 0.581084 O\n0.252972 0.700395 0.779358 O\n0.252972 0.200395 0.720642 O\n0.672466 0.030723 0.737262 O\n0.327534 0.969277 0.262738 O\n0.075209 0.818812 0.581084 O\n0.752972 0.799605 0.720642 O\n0.937500 0.955060 0.423287 O\n0.075209 0.318812 0.918916 O\n0.172466 0.969277 0.737262 O\n0.062500 0.544940 0.923287 O\n0.062500 0.044940 0.576713 O\n0.575208 0.681188 0.918916 O\n0.247028 0.700395 0.220642 O\n0.562500 0.455060 0.923287 O\n0.327534 0.469277 0.237262 O\n0.424792 0.818812 0.418916 O\n0.562500 0.955060 0.576713 O\n0.924792 0.681188 0.081084 O\n0.172466 0.469277 0.762738 O\n0.424792 0.318812 0.081084 O\n0.747028 0.799605 0.279358 O\n0.437500 0.044940 0.423287 O\n0.937500 0.455060 0.076713 O\n0.924792 0.181188 0.418916 O\n0.752972 0.299605 0.779358 O\n0.247028 0.200395 0.279358 O\n",
"nsites": 60,
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"elements": [
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"Ti",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pr-Ti",
"density": 4.641898060708953,
"density_atomic": 0.06716333482119442,
"volume": 893.3445630675575,
"volume_molar": 8.966411176622548,
"formula_full": "Pr8 Ti12 Cl8 O32",
"formula_reduced": "Pr2Ti3(ClO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -515.75334979,
"energy_per_atom": -8.595889163166667,
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"updated_at": "2021-11-28T01:35:34.998000Z",
"spacegroup": 60
},
{
"id": "mp-555502",
"created_at": "2022-09-04T14:48:14.927090Z",
"structure_string": "Pr20 Ti16 Fe4 O68\n1.0\n5.540644 0.000000 0.000000\n0.000000 7.786516 0.000000\n0.000000 3.921189 31.918929\nPr Ti Fe O\n20 16 4 68\ndirect\n0.481417 0.211249 0.580168 Pr\n0.981417 0.788751 0.919832 Pr\n0.954582 0.645469 0.700408 Pr\n0.045418 0.354531 0.299592 Pr\n0.386668 0.856506 0.779279 Pr\n0.001053 0.701148 0.095503 Pr\n0.992207 0.745412 0.507295 Pr\n0.498947 0.701148 0.595503 Pr\n0.998947 0.298852 0.904497 Pr\n0.507793 0.745412 0.007295 Pr\n0.501053 0.298852 0.404497 Pr\n0.492207 0.254588 0.992705 Pr\n0.018583 0.211249 0.080168 Pr\n0.007793 0.254588 0.492705 Pr\n0.454582 0.354531 0.799592 Pr\n0.613332 0.143494 0.220721 Pr\n0.545418 0.645469 0.200408 Pr\n0.886668 0.143494 0.720721 Pr\n0.113332 0.856506 0.279279 Pr\n0.518583 0.788751 0.419832 Pr\n0.984311 0.954860 0.593087 Ti\n0.012761 0.546154 0.405935 Ti\n0.515689 0.954860 0.093087 Ti\n0.445830 0.409062 0.678813 Ti\n0.456359 0.924015 0.676180 Ti\n0.554170 0.590938 0.321187 Ti\n0.043641 0.924015 0.176180 Ti\n0.484311 0.045140 0.906913 Ti\n0.487239 0.546154 0.905935 Ti\n0.945830 0.590938 0.821187 Ti\n0.512761 0.453846 0.094065 Ti\n0.015689 0.045140 0.406913 Ti\n0.987239 0.453846 0.594065 Ti\n0.054170 0.409062 0.178813 Ti\n0.543641 0.075985 0.323820 Ti\n0.956359 0.075985 0.823820 Ti\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.188362 0.917930 0.711090 O\n0.417606 0.751664 0.496991 O\n0.845174 0.406847 0.225656 O\n0.107895 0.662934 0.170673 O\n0.827143 0.867620 0.220356 O\n0.811638 0.082070 0.288910 O\n0.281434 0.488020 0.447626 O\n0.213574 0.127537 0.362495 O\n0.582394 0.248336 0.503009 O\n0.172857 0.132380 0.779644 O\n0.701967 0.036603 0.380194 O\n0.298033 0.963397 0.619806 O\n0.291643 0.508444 0.861487 O\n0.708357 0.491556 0.138513 O\n0.280811 0.064635 0.448065 O\n0.286426 0.127537 0.862495 O\n0.337389 0.370125 0.204085 O\n0.719189 0.935365 0.551935 O\n0.327143 0.132380 0.279644 O\n0.162611 0.370125 0.704085 O\n0.662611 0.629875 0.795915 O\n0.922695 0.204389 0.591151 O\n0.780811 0.935365 0.051935 O\n0.791643 0.491556 0.638513 O\n0.311638 0.917930 0.211090 O\n0.786426 0.872463 0.637505 O\n0.082394 0.751664 0.996991 O\n0.789766 0.972900 0.462905 O\n0.798033 0.036603 0.880194 O\n0.688362 0.082070 0.788910 O\n0.201967 0.963397 0.119806 O\n0.301422 0.417599 0.619144 O\n0.210234 0.027100 0.537095 O\n0.043803 0.834948 0.829253 O\n0.289766 0.027100 0.037095 O\n0.208357 0.508444 0.361487 O\n0.392105 0.662934 0.670673 O\n0.607895 0.337066 0.329327 O\n0.077305 0.795611 0.408849 O\n0.577305 0.204389 0.091151 O\n0.289837 0.436777 0.036738 O\n0.718566 0.511980 0.552374 O\n0.801422 0.582401 0.880856 O\n0.570608 0.290998 0.917761 O\n0.789837 0.563223 0.463262 O\n0.345174 0.593153 0.274344 O\n0.198578 0.417599 0.119144 O\n0.929392 0.290998 0.417761 O\n0.422695 0.795611 0.908849 O\n0.218566 0.488020 0.947626 O\n0.837389 0.629875 0.295915 O\n0.070608 0.709002 0.582239 O\n0.781434 0.511980 0.052374 O\n0.956197 0.165052 0.170747 O\n0.429392 0.709002 0.082239 O\n0.710163 0.563223 0.963262 O\n0.672857 0.867620 0.720356 O\n0.219189 0.064635 0.948065 O\n0.654826 0.406847 0.725656 O\n0.710234 0.972900 0.962905 O\n0.210163 0.436777 0.536738 O\n0.892105 0.337066 0.829327 O\n0.713574 0.872463 0.137505 O\n0.154826 0.593153 0.774344 O\n0.917606 0.248336 0.003009 O\n0.698578 0.582401 0.380856 O\n0.456197 0.834948 0.329253 O\n0.543803 0.165052 0.670747 O\n",
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"volume": 1377.0564305318333,
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"formula_full": "Pr20 Ti16 Fe4 O68",
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},
{
"id": "mp-1211796",
"created_at": "2022-09-04T14:45:54.241394Z",
"structure_string": "Pr20 Ti18 Ga2 O68\n1.0\n5.534596 0.000000 0.000000\n0.000000 7.793133 0.000000\n0.000000 3.940684 31.832610\nPr Ti Ga O\n20 18 2 68\ndirect\n0.984541 0.787227 0.917735 Pr\n0.015459 0.212773 0.082265 Pr\n0.484541 0.212773 0.582265 Pr\n0.515459 0.787227 0.417735 Pr\n0.003121 0.699970 0.095525 Pr\n0.996879 0.300030 0.904475 Pr\n0.503121 0.300030 0.404475 Pr\n0.496879 0.699970 0.595525 Pr\n0.949489 0.644349 0.701394 Pr\n0.050511 0.355651 0.298606 Pr\n0.449489 0.355651 0.798606 Pr\n0.550511 0.644349 0.201394 Pr\n0.992060 0.742126 0.506254 Pr\n0.007940 0.257874 0.493746 Pr\n0.492060 0.257874 0.993746 Pr\n0.507940 0.742126 0.006254 Pr\n0.386083 0.857167 0.779386 Pr\n0.613917 0.142833 0.220614 Pr\n0.886083 0.142833 0.720614 Pr\n0.113917 0.857167 0.279386 Pr\n0.485797 0.545461 0.906388 Ti\n0.514203 0.454539 0.093612 Ti\n0.985797 0.454539 0.593612 Ti\n0.014203 0.545461 0.406388 Ti\n0.453805 0.921105 0.675933 Ti\n0.546195 0.078895 0.324067 Ti\n0.953805 0.078895 0.824067 Ti\n0.046195 0.921105 0.175933 Ti\n0.445161 0.406405 0.678566 Ti\n0.554839 0.593595 0.321434 Ti\n0.945161 0.593595 0.821434 Ti\n0.054839 0.406405 0.178566 Ti\n0.983860 0.951972 0.592700 Ti\n0.016140 0.048028 0.407300 Ti\n0.483860 0.048028 0.907300 Ti\n0.516140 0.951972 0.092700 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.398980 0.663238 0.671038 O\n0.601020 0.336762 0.328962 O\n0.898980 0.336762 0.828962 O\n0.101020 0.663238 0.171038 O\n0.186410 0.917089 0.710628 O\n0.813590 0.082911 0.289372 O\n0.686410 0.082911 0.789372 O\n0.313590 0.917089 0.210628 O\n0.672542 0.870306 0.720533 O\n0.327458 0.129694 0.279467 O\n0.172542 0.129694 0.779467 O\n0.827458 0.870306 0.220533 O\n0.787012 0.872279 0.636981 O\n0.212988 0.127721 0.363019 O\n0.287012 0.127721 0.863019 O\n0.712988 0.872279 0.136981 O\n0.217795 0.486505 0.948705 O\n0.782205 0.513495 0.051295 O\n0.717795 0.513495 0.551295 O\n0.282205 0.486505 0.448705 O\n0.156289 0.595562 0.774188 O\n0.843711 0.404438 0.225812 O\n0.656289 0.404438 0.725812 O\n0.343711 0.595562 0.274188 O\n0.216988 0.440473 0.536089 O\n0.783012 0.559527 0.463911 O\n0.716988 0.559527 0.963911 O\n0.283012 0.440473 0.036089 O\n0.302169 0.420660 0.619345 O\n0.697831 0.579340 0.380655 O\n0.802169 0.579340 0.880655 O\n0.197831 0.420660 0.119345 O\n0.422613 0.753036 0.496784 O\n0.577387 0.246964 0.503216 O\n0.922613 0.246964 0.003216 O\n0.077387 0.753036 0.996784 O\n0.429091 0.793475 0.910967 O\n0.570909 0.206525 0.089033 O\n0.929091 0.206525 0.589033 O\n0.070909 0.793475 0.410967 O\n0.044659 0.833798 0.830707 O\n0.955341 0.166202 0.169293 O\n0.544659 0.166202 0.669293 O\n0.455341 0.833798 0.330707 O\n0.715127 0.978070 0.964253 O\n0.284873 0.021930 0.035747 O\n0.215127 0.021930 0.535747 O\n0.784873 0.978070 0.464253 O\n0.293499 0.509026 0.861823 O\n0.706501 0.490974 0.138177 O\n0.793499 0.490974 0.638177 O\n0.206501 0.509026 0.361823 O\n0.712294 0.937964 0.550504 O\n0.287706 0.062036 0.449496 O\n0.212294 0.062036 0.949496 O\n0.787706 0.937964 0.050504 O\n0.164361 0.370816 0.704840 O\n0.835639 0.629184 0.295160 O\n0.664361 0.629184 0.795160 O\n0.335639 0.370816 0.204840 O\n0.299197 0.962165 0.619133 O\n0.700803 0.037835 0.380867 O\n0.799197 0.037835 0.880867 O\n0.200803 0.962165 0.119133 O\n0.068951 0.710043 0.580918 O\n0.931049 0.289957 0.419082 O\n0.568951 0.289957 0.919082 O\n0.431049 0.710043 0.080918 O\n",
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"formula_full": "Pr20 Ti18 Ga2 O68",
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},
{
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"energy_per_atom": -8.061731554583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.36311462,
"band_gap": 3.2027,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001462,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.246000Z",
"spacegroup": 60
}
]
}