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{
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"structure_string": "Sr6 Y4 Fe2 Cu6 Bi2 O24\n1.0\n5.772165 0.000000 0.000000\n0.000000 10.615526 0.000000\n0.000000 5.303266 10.514042\nSr Y Fe Cu Bi O\n6 4 2 6 2 24\ndirect\n0.750000 0.481354 0.414047 Sr\n0.250000 0.518646 0.585953 Sr\n0.250000 0.412222 0.200654 Sr\n0.250000 0.076056 0.753392 Sr\n0.750000 0.923944 0.246608 Sr\n0.750000 0.587778 0.799346 Sr\n0.750000 0.705463 0.025339 Y\n0.250000 0.734064 0.269257 Y\n0.250000 0.294537 0.974661 Y\n0.750000 0.265936 0.730743 Y\n0.750000 0.308430 0.226756 Fe\n0.250000 0.691570 0.773244 Fe\n0.250000 0.003602 0.042152 Cu\n0.250000 0.762726 0.987713 Cu\n0.250000 0.276077 0.477342 Cu\n0.750000 0.723923 0.522658 Cu\n0.750000 0.237274 0.012287 Cu\n0.750000 0.996398 0.957848 Cu\n0.250000 0.905957 0.480001 Bi\n0.750000 0.094043 0.519999 Bi\n0.750000 0.961382 0.425517 O\n0.750000 0.503598 0.187306 O\n0.021209 0.291886 0.594671 O\n0.750000 0.033650 0.783405 O\n0.974188 0.302378 0.100129 O\n0.987190 0.174555 0.922174 O\n0.982701 0.245629 0.368169 O\n0.017299 0.754371 0.631831 O\n0.250000 0.499450 0.354984 O\n0.012810 0.825445 0.077826 O\n0.025812 0.697622 0.899871 O\n0.250000 0.966350 0.216595 O\n0.978791 0.708114 0.405329 O\n0.482701 0.754371 0.631831 O\n0.250000 0.496402 0.812694 O\n0.487190 0.825445 0.077826 O\n0.474188 0.697622 0.899871 O\n0.250000 0.038618 0.574483 O\n0.521209 0.708114 0.405329 O\n0.478791 0.291886 0.594671 O\n0.525812 0.302378 0.100129 O\n0.512810 0.174555 0.922174 O\n0.517299 0.245629 0.368169 O\n0.750000 0.500550 0.645016 O\n",
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{
"id": "mp-1248208",
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"structure_string": "Na6 Ca6 Zr4 Si8 O30 F6\n1.0\n8.963994 -0.618302 0.285893\n-0.553996 10.086787 0.972208\n0.410804 1.028293 10.007834\nNa Ca Zr Si O F\n6 6 4 8 30 6\ndirect\n0.164052 0.534046 0.200748 Na\n0.177177 0.213254 0.355662 Na\n0.424599 0.845191 0.390551 Na\n0.575401 0.154809 0.609449 Na\n0.822823 0.786746 0.644338 Na\n0.835948 0.465954 0.799252 Na\n0.166618 0.515796 0.569796 Ca\n0.149209 0.063052 0.039394 Ca\n0.396980 0.358387 0.977647 Ca\n0.603020 0.641613 0.022353 Ca\n0.850791 0.936948 0.960606 Ca\n0.833382 0.484204 0.430204 Ca\n0.380229 0.851528 0.061219 Zr\n0.450750 0.488331 0.328156 Zr\n0.549250 0.511669 0.671844 Zr\n0.619771 0.148472 0.938781 Zr\n0.751964 0.379478 0.134875 Si\n0.832336 0.945204 0.348224 Si\n0.087246 0.786214 0.849818 Si\n0.949743 0.186481 0.705476 Si\n0.050257 0.813519 0.294524 Si\n0.912754 0.213786 0.150182 Si\n0.167664 0.054796 0.651776 Si\n0.248036 0.620522 0.865125 Si\n0.153366 0.854722 0.975208 O\n0.033584 0.133346 0.572359 O\n0.141010 0.890121 0.701533 O\n0.290927 0.513300 0.771403 O\n0.096175 0.237120 0.135804 O\n0.032874 0.649152 0.337622 O\n0.932420 0.896691 0.193250 O\n0.238287 0.427091 0.400815 O\n0.379674 0.707666 0.930697 O\n0.415794 0.461390 0.144723 O\n0.221081 0.886011 0.234864 O\n0.557283 0.291155 0.795953 O\n0.488481 0.706501 0.580636 O\n0.413894 0.606054 0.505007 O\n0.399167 0.079811 0.018331 O\n0.600833 0.920189 0.981669 O\n0.586106 0.393946 0.494993 O\n0.511519 0.293499 0.419364 O\n0.442717 0.708845 0.204047 O\n0.778919 0.113989 0.765136 O\n0.584206 0.538610 0.855277 O\n0.620326 0.292334 0.069303 O\n0.761713 0.572909 0.599185 O\n0.067580 0.103309 0.806750 O\n0.967126 0.350848 0.662378 O\n0.903825 0.762880 0.864196 O\n0.709073 0.486700 0.228597 O\n0.858990 0.109879 0.298467 O\n0.966416 0.866654 0.427641 O\n0.846634 0.145278 0.024792 O\n0.155038 0.505750 0.996058 F\n0.263526 0.047898 0.499921 F\n0.325730 0.125040 0.698698 F\n0.674270 0.874960 0.301302 F\n0.736474 0.952102 0.500079 F\n0.844962 0.494250 0.003942 F\n",
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"formula_full": "Na6 Ca6 Zr4 Si8 O30 F6",
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"energy": -429.03788498,
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"updated_at": "2021-11-28T01:36:51.353000Z",
"spacegroup": 2
},
{
"id": "mp-1204177",
"created_at": "2022-09-04T14:45:07.859783Z",
"structure_string": "Na12 Co6 B18 P12 H6 O76\n1.0\n-5.906710 -10.238882 0.000000\n-5.910333 10.240961 0.000000\n0.000000 0.000000 -12.231720\nNa Co B P H O\n12 6 18 12 6 76\ndirect\n0.268434 0.287801 0.618777 Na\n0.711979 0.980881 0.618770 Na\n0.019450 0.731075 0.618658 Na\n0.731566 0.712199 0.118777 Na\n0.288021 0.019119 0.118770 Na\n0.980550 0.268925 0.118658 Na\n0.332949 0.666718 0.264109 Na\n0.667051 0.333282 0.764109 Na\n0.332968 0.666485 0.772110 Na\n0.667032 0.333515 0.272110 Na\n0.999967 0.000078 0.860033 Na\n0.000033 0.999922 0.360033 Na\n0.495137 0.996316 0.364730 Co\n0.003637 0.498942 0.364581 Co\n0.500761 0.504739 0.364356 Co\n0.504863 0.003684 0.864730 Co\n0.996363 0.501058 0.864581 Co\n0.499239 0.495261 0.864356 Co\n0.702440 0.954453 0.214510 B\n0.045528 0.748203 0.214618 B\n0.251769 0.296881 0.214609 B\n0.297560 0.045547 0.714510 B\n0.954472 0.251797 0.714618 B\n0.748231 0.703119 0.714609 B\n0.504021 0.908789 0.109656 B\n0.091035 0.595395 0.109648 B\n0.404954 0.495772 0.109596 B\n0.495979 0.091211 0.609656 B\n0.908965 0.404605 0.609648 B\n0.595046 0.504228 0.609596 B\n0.290169 0.040070 0.513423 B\n0.959844 0.249881 0.513418 B\n0.750313 0.710477 0.513431 B\n0.709831 0.959930 0.013423 B\n0.040156 0.750119 0.013418 B\n0.249687 0.289523 0.013431 B\n0.185622 0.804079 0.403816 P\n0.195801 0.381460 0.403764 P\n0.618688 0.814472 0.403844 P\n0.814378 0.195921 0.903816 P\n0.804199 0.618540 0.903764 P\n0.381312 0.185528 0.903844 P\n0.379233 0.187862 0.328620 P\n0.812083 0.191378 0.328626 P\n0.808582 0.620939 0.328747 P\n0.620767 0.812138 0.828620 P\n0.187917 0.808622 0.828626 P\n0.191418 0.379061 0.828747 P\n0.338007 0.834277 0.029661 H\n0.165573 0.503948 0.029698 H\n0.496185 0.662051 0.029853 H\n0.661993 0.165723 0.529661 H\n0.834427 0.496052 0.529698 H\n0.503815 0.337949 0.529853 H\n0.274076 0.112481 0.420206 O\n0.887779 0.161696 0.420123 O\n0.838354 0.726284 0.420201 O\n0.725924 0.887519 0.920206 O\n0.112221 0.838304 0.920123 O\n0.161646 0.273716 0.920201 O\n0.563954 0.930352 0.210475 O\n0.069314 0.633628 0.210461 O\n0.366906 0.435777 0.210566 O\n0.436046 0.069648 0.710475 O\n0.930686 0.366372 0.710461 O\n0.633094 0.564223 0.710566 O\n0.432766 0.104731 0.279167 O\n0.895319 0.328105 0.279172 O\n0.671638 0.566969 0.279748 O\n0.567234 0.895269 0.779167 O\n0.104681 0.671895 0.779172 O\n0.328362 0.433031 0.779748 O\n0.195402 0.899435 0.497615 O\n0.100899 0.295975 0.497682 O\n0.704447 0.805043 0.497687 O\n0.804598 0.100565 0.997615 O\n0.899101 0.704025 0.997682 O\n0.295553 0.194957 0.997687 O\n0.301928 0.204694 0.232167 O\n0.794921 0.097071 0.232350 O\n0.902530 0.697803 0.232254 O\n0.698072 0.795306 0.732167 O\n0.205079 0.902929 0.732350 O\n0.097470 0.302197 0.732254 O\n0.094095 0.668476 0.450608 O\n0.332022 0.426455 0.450206 O\n0.574377 0.905753 0.450659 O\n0.905905 0.331524 0.950608 O\n0.667978 0.573545 0.950206 O\n0.425623 0.094247 0.950659 O\n0.427053 0.062983 0.513068 O\n0.937318 0.364016 0.513068 O\n0.635525 0.573323 0.512967 O\n0.572947 0.937017 0.013068 O\n0.062682 0.635984 0.013068 O\n0.364475 0.426677 0.012967 O\n0.263985 0.085083 0.614234 O\n0.915108 0.178814 0.614255 O\n0.821108 0.736097 0.614309 O\n0.736015 0.914917 0.114234 O\n0.084892 0.821186 0.114255 O\n0.178892 0.263902 0.114309 O\n0.680787 0.168496 0.373190 O\n0.831491 0.512529 0.373406 O\n0.487430 0.319452 0.372805 O\n0.319213 0.831504 0.873190 O\n0.168509 0.487471 0.873406 O\n0.512570 0.680548 0.872805 O\n0.117170 0.835747 0.306333 O\n0.164512 0.281420 0.306463 O\n0.718289 0.882345 0.306163 O\n0.882830 0.164253 0.806333 O\n0.835488 0.718580 0.806463 O\n0.281711 0.117655 0.806163 O\n0.318481 0.828334 0.365759 O\n0.171581 0.490052 0.365659 O\n0.510085 0.681207 0.366214 O\n0.681519 0.171666 0.865759 O\n0.828419 0.509948 0.865659 O\n0.489915 0.318793 0.866214 O\n0.369478 0.854031 0.106179 O\n0.145885 0.515748 0.106209 O\n0.484489 0.630111 0.106222 O\n0.630522 0.145969 0.606179 O\n0.854115 0.484252 0.606209 O\n0.515511 0.369889 0.606222 O\n0.332971 0.665439 0.574400 O\n0.667029 0.334561 0.074400 O\n0.000033 0.000136 0.650958 O\n0.999967 0.999864 0.150958 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:46:59.740974Z",
"structure_string": "Ba4 La12 Mg8 Ti6 W2 O48\n1.0\n2.792211 5.182736 0.000000\n-2.792211 5.182736 0.000000\n0.000000 0.236730 37.763400\nBa La Mg Ti W O\n4 12 8 6 2 48\ndirect\n0.660937 0.660937 0.968698 Ba\n0.011195 0.011195 0.093557 Ba\n0.339063 0.339063 0.031302 Ba\n0.988805 0.988805 0.906443 Ba\n0.892730 0.892730 0.216557 La\n0.083786 0.083786 0.347450 La\n0.382622 0.382622 0.138605 La\n0.229590 0.229590 0.462642 La\n0.494664 0.494664 0.295110 La\n0.352552 0.352552 0.584182 La\n0.647448 0.647448 0.415818 La\n0.505336 0.505336 0.704890 La\n0.770410 0.770410 0.537358 La\n0.617378 0.617378 0.861395 La\n0.916214 0.916214 0.652550 La\n0.107270 0.107270 0.783443 La\n0.194055 0.194055 0.261091 Mg\n0.151878 0.151878 0.186165 Mg\n0.000000 0.000000 0.000000 Mg\n0.380119 0.380119 0.378763 Mg\n0.805945 0.805945 0.738909 Mg\n0.500000 0.500000 0.500000 Mg\n0.848122 0.848122 0.813835 Mg\n0.619881 0.619881 0.621237 Mg\n0.610719 0.610719 0.197333 Ti\n0.798059 0.798059 0.315406 Ti\n0.934190 0.934190 0.442422 Ti\n0.065810 0.065810 0.557578 Ti\n0.201941 0.201941 0.684594 Ti\n0.389281 0.389281 0.802667 Ti\n0.323772 0.323772 0.936405 W\n0.676228 0.676228 0.063595 W\n0.655993 0.172125 0.966253 O\n0.823777 0.823777 0.032473 O\n0.172125 0.655993 0.966253 O\n0.827875 0.344007 0.033747 O\n0.991416 0.499269 0.092036 O\n0.176223 0.176223 0.967527 O\n0.775136 0.775136 0.167016 O\n0.344007 0.827875 0.033747 O\n0.499269 0.991416 0.092036 O\n0.782207 0.280133 0.167314 O\n0.969960 0.445613 0.221487 O\n0.509305 0.509305 0.092589 O\n0.927214 0.927214 0.280115 O\n0.280133 0.782207 0.167314 O\n0.445613 0.969960 0.221487 O\n0.928327 0.431500 0.297484 O\n0.132716 0.644001 0.341238 O\n0.475357 0.475357 0.231547 O\n0.098489 0.098489 0.406481 O\n0.431500 0.928327 0.297484 O\n0.644001 0.132716 0.341238 O\n0.092739 0.593305 0.416045 O\n0.293249 0.791963 0.464085 O\n0.611539 0.611539 0.357385 O\n0.209605 0.209605 0.525208 O\n0.593305 0.092739 0.416045 O\n0.791963 0.293249 0.464085 O\n0.208037 0.706751 0.535915 O\n0.406695 0.907261 0.583955 O\n0.790395 0.790395 0.474792 O\n0.388461 0.388461 0.642615 O\n0.706751 0.208037 0.535915 O\n0.907261 0.406695 0.583955 O\n0.355999 0.867284 0.658762 O\n0.568500 0.071673 0.702516 O\n0.901511 0.901511 0.593519 O\n0.524643 0.524643 0.768453 O\n0.867284 0.355999 0.658762 O\n0.071673 0.568500 0.702516 O\n0.554387 0.030040 0.778513 O\n0.719867 0.217793 0.832686 O\n0.072786 0.072786 0.719885 O\n0.490695 0.490695 0.907411 O\n0.030040 0.554387 0.778513 O\n0.217793 0.719867 0.832686 O\n0.500731 0.008584 0.907964 O\n0.224864 0.224864 0.832984 O\n0.008584 0.500731 0.907964 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ba",
"La",
"Mg",
"Ti",
"W",
"O"
],
"chemical_system": "Ba-La-Mg-O-Ti-W",
"density": 5.824148008068689,
"density_atomic": 0.07319502807810181,
"volume": 1092.970412070025,
"volume_molar": 8.227527085001118,
"formula_full": "Ba4 La12 Mg8 Ti6 W2 O48",
"formula_reduced": "Ba2La6Mg4Ti3WO24",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -649.25243646,
"energy_per_atom": -8.11565545575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -607.40043646,
"band_gap": 2.1009,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.76e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.567000Z",
"spacegroup": 12
},
{
"id": "mp-1178117",
"created_at": "2022-09-04T14:46:37.109137Z",
"structure_string": "Li12 Fe3 Co1 P4 C4 O28\n1.0\n6.483041 0.000000 0.000000\n0.000000 8.497186 0.000000\n0.000000 0.911514 9.989230\nLi Fe Co P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.905067 0.619383 Li\n0.000000 0.903023 0.117255 Li\n0.228370 0.725335 0.875697 Li\n0.771630 0.725335 0.875697 Li\n0.228045 0.725109 0.374546 Li\n0.771955 0.725109 0.374546 Li\n0.728149 0.274379 0.623318 Li\n0.271851 0.274379 0.623318 Li\n0.728464 0.274891 0.126284 Li\n0.271536 0.274891 0.126284 Li\n0.500000 0.094834 0.881351 Li\n0.500000 0.094462 0.381096 Li\n0.500000 0.666355 0.605300 Fe\n0.500000 0.665882 0.106652 Fe\n0.000000 0.333163 0.893714 Fe\n0.000000 0.333693 0.395110 Co\n0.000000 0.587511 0.638860 P\n0.000000 0.586813 0.141731 P\n0.500000 0.411666 0.859391 P\n0.500000 0.411363 0.359628 P\n0.500000 0.965828 0.650226 C\n0.500000 0.965945 0.150096 C\n0.000000 0.034050 0.850171 C\n0.000000 0.037840 0.350538 C\n0.500000 0.929255 0.527635 O\n0.000000 0.887550 0.821569 O\n0.500000 0.929122 0.027612 O\n0.500000 0.851961 0.746911 O\n0.000000 0.892245 0.320065 O\n0.500000 0.852398 0.246991 O\n0.186666 0.690610 0.585517 O\n0.813334 0.690610 0.585517 O\n0.186453 0.690630 0.088768 O\n0.813547 0.690630 0.088768 O\n0.500000 0.578058 0.909557 O\n0.000000 0.570216 0.795045 O\n0.500000 0.578503 0.408422 O\n0.000000 0.567972 0.298128 O\n0.500000 0.428804 0.703118 O\n0.000000 0.421121 0.588480 O\n0.500000 0.428121 0.203155 O\n0.000000 0.421613 0.090472 O\n0.313136 0.309076 0.912928 O\n0.686864 0.309076 0.912928 O\n0.687358 0.308834 0.412821 O\n0.312642 0.308834 0.412821 O\n0.000000 0.147273 0.753340 O\n0.500000 0.111681 0.678858 O\n0.000000 0.153683 0.255808 O\n0.000000 0.070226 0.972640 O\n0.500000 0.111884 0.178575 O\n0.000000 0.073091 0.473359 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Fe-Li-O-P",
"density": 2.8054159412213027,
"density_atomic": 0.09449687306421127,
"volume": 550.2827587180122,
"volume_molar": 6.372846597694205,
"formula_full": "Li12 Fe3 Co1 P4 C4 O28",
"formula_reduced": "Li12Fe3CoP4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -373.55885188,
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"formation_energy": null,
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"energy_uncorrected": -345.91685188,
"band_gap": 2.1716999999999995,
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"total_magnetization": 15.0000002,
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"updated_at": "2021-11-28T01:37:40.821000Z",
"spacegroup": 6
}
]
}