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{
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{
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{
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{
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{
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"structure_string": "Te20 As8 Br16 O20 F104\n1.0\n9.989955 0.000000 0.000000\n-4.692887 17.465972 0.000000\n-4.509079 -5.892354 17.768070\nTe As Br O F\n20 8 16 20 104\ndirect\n0.786142 0.443349 0.110873 Te\n0.213858 0.556651 0.889127 Te\n0.950059 0.285803 0.604644 Te\n0.049941 0.714197 0.395356 Te\n0.663730 0.646526 0.546542 Te\n0.634747 0.715300 0.102091 Te\n0.336270 0.353474 0.453458 Te\n0.806508 0.363395 0.378180 Te\n0.365253 0.284700 0.897909 Te\n0.549793 0.823795 0.406918 Te\n0.450207 0.176205 0.593082 Te\n0.077952 0.789185 0.862408 Te\n0.922048 0.210815 0.137592 Te\n0.475576 0.099570 0.335514 Te\n0.359288 0.113538 0.061186 Te\n0.168648 0.748779 0.109415 Te\n0.640712 0.886462 0.938814 Te\n0.831352 0.251221 0.890585 Te\n0.193492 0.636605 0.621820 Te\n0.524424 0.900430 0.664486 Te\n0.628597 0.530231 0.782109 As\n0.620022 0.277521 0.486760 As\n0.630258 0.235332 0.014309 As\n0.083085 0.006421 0.737012 As\n0.369742 0.764668 0.985691 As\n0.379978 0.722479 0.513240 As\n0.916915 0.993579 0.262988 As\n0.371403 0.469769 0.217891 As\n0.590377 0.570604 0.264270 Br\n0.404226 0.348637 0.209164 Br\n0.976220 0.903871 0.319239 Br\n0.745824 0.530759 0.898592 Br\n0.328665 0.043326 0.788959 Br\n0.999536 0.117032 0.351678 Br\n0.970978 0.003056 0.826846 Br\n0.595774 0.651363 0.790836 Br\n0.023780 0.096129 0.680761 Br\n0.409623 0.429396 0.735730 Br\n0.760369 0.507120 0.703104 Br\n0.029022 0.996944 0.173154 Br\n0.239631 0.492880 0.296896 Br\n0.671335 0.956674 0.211041 Br\n0.000464 0.882968 0.648322 Br\n0.254176 0.469241 0.101408 Br\n0.209143 0.728842 0.016240 O\n0.190844 0.728139 0.486773 O\n0.444599 0.833389 0.562284 O\n0.809156 0.271861 0.513227 O\n0.753515 0.240116 0.105789 O\n0.591837 0.254614 0.572852 O\n0.359883 0.658480 0.943339 O\n0.790857 0.271158 0.983760 O\n0.640117 0.341520 0.056661 O\n0.408163 0.745386 0.427148 O\n0.555401 0.166611 0.437716 O\n0.474740 0.210143 0.051848 O\n0.352744 0.700725 0.599617 O\n0.525260 0.789857 0.948152 O\n0.497053 0.767407 0.075609 O\n0.502947 0.232593 0.924391 O\n0.647256 0.299275 0.400383 O\n0.246485 0.759884 0.894211 O\n0.427665 0.273410 0.451545 O\n0.572335 0.726590 0.548455 O\n0.790415 0.811863 0.125746 F\n0.774386 0.670793 0.140240 F\n0.362914 0.511957 0.910075 F\n0.002823 0.340259 0.940749 F\n0.319577 0.104856 0.623272 F\n0.874647 0.122919 0.051032 F\n0.087547 0.184962 0.178762 F\n0.491597 0.615452 0.081575 F\n0.374959 0.252017 0.799501 F\n0.834763 0.458770 0.025102 F\n0.265041 0.680361 0.141372 F\n0.907291 0.289074 0.378897 F\n0.110506 0.760939 0.196001 F\n0.898680 0.702244 0.309261 F\n0.635495 0.145919 0.306119 F\n0.055314 0.593357 0.864827 F\n0.703654 0.308052 0.276046 F\n0.567268 0.028101 0.363697 F\n0.125353 0.877081 0.948968 F\n0.164535 0.798989 0.371209 F\n0.916504 0.421814 0.478326 F\n0.983723 0.790155 0.449576 F\n0.691736 0.956776 0.645394 F\n0.680423 0.895144 0.376728 F\n0.931737 0.182148 0.916466 F\n0.603914 0.974226 0.762553 F\n0.305601 0.138417 0.498750 F\n0.895081 0.361230 0.666994 F\n0.952408 0.424683 0.348510 F\n0.734959 0.319639 0.858628 F\n0.475475 0.906613 0.437623 F\n0.660791 0.680614 0.007910 F\n0.604459 0.132983 0.970445 F\n0.419919 0.791225 0.309213 F\n0.915071 0.630428 0.410068 F\n0.432732 0.971899 0.636303 F\n0.601872 0.829521 0.837018 F\n0.767065 0.973977 0.923449 F\n0.231026 0.425366 0.452162 F\n0.225614 0.329207 0.859760 F\n0.635816 0.746568 0.374581 F\n0.084929 0.369572 0.589932 F\n0.489878 0.927921 0.912070 F\n0.177806 0.857642 0.817420 F\n0.835465 0.201011 0.628791 F\n0.683425 0.380936 0.539964 F\n0.750219 0.436700 0.200980 F\n0.339209 0.319386 0.992090 F\n0.336054 0.839194 0.164837 F\n0.209585 0.188137 0.874254 F\n0.508403 0.384548 0.918425 F\n0.821907 0.718790 0.533505 F\n0.524525 0.093387 0.562377 F\n0.889494 0.239061 0.803999 F\n0.716546 0.441979 0.372794 F\n0.249781 0.563300 0.799020 F\n0.485053 0.428115 0.436800 F\n0.364184 0.253432 0.625419 F\n0.047592 0.575317 0.651490 F\n0.625634 0.835344 0.699137 F\n0.296346 0.691948 0.723954 F\n0.753975 0.691627 0.651095 F\n0.178093 0.281210 0.466495 F\n0.283454 0.558021 0.627206 F\n0.364505 0.854081 0.693881 F\n0.768974 0.574634 0.547838 F\n0.580081 0.208775 0.690787 F\n0.625041 0.747983 0.200499 F\n0.083496 0.578186 0.521674 F\n0.514947 0.571885 0.563200 F\n0.308247 0.050651 0.960347 F\n0.395541 0.867017 0.029555 F\n0.959186 0.723591 0.902407 F\n0.510122 0.072079 0.087930 F\n0.084487 0.452010 0.835156 F\n0.308264 0.043224 0.354606 F\n0.016277 0.209845 0.550424 F\n0.915513 0.547990 0.164844 F\n0.396086 0.025774 0.237447 F\n0.316575 0.619064 0.460036 F\n0.398128 0.170479 0.162982 F\n0.101320 0.297756 0.690739 F\n0.822194 0.142358 0.182580 F\n0.694399 0.861583 0.501250 F\n0.040814 0.276409 0.097593 F\n0.944686 0.406643 0.135173 F\n0.663946 0.160806 0.835163 F\n0.691753 0.949349 0.039653 F\n0.802619 0.852060 0.964377 F\n0.092709 0.710926 0.621103 F\n0.912453 0.815038 0.821238 F\n0.104919 0.638770 0.333006 F\n0.585066 0.597856 0.441672 F\n0.197381 0.147940 0.035623 F\n0.246025 0.308373 0.348905 F\n0.374366 0.164656 0.300863 F\n0.982890 0.296325 0.227184 F\n0.414934 0.402144 0.558328 F\n0.017110 0.703675 0.772816 F\n0.637086 0.488043 0.089925 F\n0.997177 0.659741 0.059251 F\n0.068263 0.817852 0.083534 F\n0.232935 0.026023 0.076551 F\n0.165237 0.541230 0.974898 F\n",
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{
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"formula_full": "Al2 Zn2 B10 H40 C10 N10 O20",
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{
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"structure_string": "Co2 H24 Cl4 O12\n1.0\n4.414552 3.526518 -2.766217\n0.023203 7.075695 6.739449\n4.456538 -3.537439 3.961338\nCo H Cl O\n2 24 4 12\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.497936 0.317219 0.130152 H\n0.996264 0.816132 0.630958 H\n0.502064 0.682781 0.869848 H\n0.003736 0.183868 0.369042 H\n0.484187 0.781522 0.048385 H\n0.985245 0.281663 0.548794 H\n0.515813 0.218478 0.951615 H\n0.014755 0.718337 0.451206 H\n0.633241 0.570145 0.156456 H\n0.132922 0.069271 0.654466 H\n0.825662 0.761183 0.959790 H\n0.324281 0.261648 0.465255 H\n0.366759 0.429855 0.843544 H\n0.867078 0.930729 0.345534 H\n0.174338 0.238817 0.040210 H\n0.675719 0.738352 0.534745 H\n0.063551 0.723413 0.052083 H\n0.564719 0.224231 0.552079 H\n0.835009 0.494081 0.281829 H\n0.334143 0.992554 0.780063 H\n0.936449 0.276587 0.947917 H\n0.435281 0.775769 0.447921 H\n0.164991 0.505919 0.718171 H\n0.665857 0.007446 0.219937 H\n0.163090 0.562391 0.287604 Cl\n0.664602 0.062545 0.786533 Cl\n0.836910 0.437609 0.712396 Cl\n0.335398 0.937454 0.213467 Cl\n0.422417 0.292735 0.008283 O\n0.921733 0.792803 0.508008 O\n0.577583 0.707265 0.991717 O\n0.078267 0.207197 0.491992 O\n0.677835 0.494750 0.256822 O\n0.176822 0.994547 0.755977 O\n0.974325 0.788982 0.959800 O\n0.472663 0.289761 0.461887 O\n0.322165 0.505250 0.743177 O\n0.823178 0.005453 0.244024 O\n0.025675 0.211018 0.040200 O\n0.527337 0.710239 0.538113 O\n",
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{
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"structure_string": "H4 Pb4 Cl4 O4\n1.0\n4.069687 0.000000 0.000000\n0.000000 7.185355 0.000000\n0.000000 0.000000 9.957517\nH Pb Cl O\n4 4 4 4\ndirect\n0.250000 0.719408 0.612634 H\n0.250000 0.219408 0.887366 H\n0.750000 0.280592 0.387366 H\n0.750000 0.780592 0.112634 H\n0.250000 0.298458 0.589043 Pb\n0.250000 0.798458 0.910957 Pb\n0.750000 0.701542 0.410957 Pb\n0.750000 0.201542 0.089043 Pb\n0.250000 0.058856 0.322035 Cl\n0.250000 0.558856 0.177965 Cl\n0.750000 0.941144 0.677965 Cl\n0.750000 0.441144 0.822035 Cl\n0.250000 0.630071 0.538767 O\n0.250000 0.130071 0.961233 O\n0.750000 0.369929 0.461233 O\n0.750000 0.869929 0.038767 O\n",
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{
"id": "mp-554160",
"created_at": "2022-09-04T14:42:51.803079Z",
"structure_string": "K8 Cu4 P8 O28\n1.0\n5.309289 0.000000 0.000000\n0.000000 9.819763 0.000000\n0.000000 0.000000 14.651535\nK Cu P O\n8 4 8 28\ndirect\n0.750000 0.373834 0.302603 K\n0.250000 0.626166 0.697397 K\n0.750000 0.628244 0.089386 K\n0.750000 0.871756 0.589386 K\n0.750000 0.126166 0.802603 K\n0.250000 0.873834 0.197397 K\n0.250000 0.371756 0.910614 K\n0.250000 0.128244 0.410614 K\n0.250000 0.247111 0.168812 Cu\n0.250000 0.252889 0.668812 Cu\n0.750000 0.752889 0.831188 Cu\n0.750000 0.747111 0.331188 Cu\n0.250000 0.727314 0.945422 P\n0.250000 0.772686 0.445422 P\n0.750000 0.071476 0.194329 P\n0.250000 0.571476 0.305671 P\n0.750000 0.227314 0.554578 P\n0.750000 0.272686 0.054578 P\n0.250000 0.928524 0.805671 P\n0.750000 0.428524 0.694329 P\n0.750000 0.582416 0.698598 O\n0.250000 0.725009 0.048152 O\n0.511481 0.160600 0.596756 O\n0.250000 0.887967 0.914114 O\n0.250000 0.082416 0.801402 O\n0.991889 0.136432 0.235019 O\n0.508111 0.136432 0.235019 O\n0.008111 0.636432 0.264981 O\n0.988519 0.339400 0.096756 O\n0.250000 0.774991 0.548152 O\n0.508111 0.363568 0.735019 O\n0.750000 0.917584 0.198598 O\n0.991889 0.363568 0.735019 O\n0.511481 0.339400 0.096756 O\n0.750000 0.225009 0.451848 O\n0.488519 0.839400 0.403244 O\n0.750000 0.274991 0.951848 O\n0.250000 0.417584 0.301402 O\n0.250000 0.612033 0.414114 O\n0.011481 0.839400 0.403244 O\n0.988519 0.160600 0.596756 O\n0.750000 0.387967 0.585886 O\n0.008111 0.863568 0.764981 O\n0.488519 0.660600 0.903244 O\n0.491889 0.636432 0.264981 O\n0.011481 0.660600 0.903244 O\n0.491889 0.863568 0.764981 O\n0.750000 0.112033 0.085886 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-K-O-P",
"density": 2.745009220176502,
"density_atomic": 0.0628377662493945,
"volume": 763.8718379882341,
"volume_molar": 9.583632772843877,
"formula_full": "K8 Cu4 P8 O28",
"formula_reduced": "K2CuP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -322.70800992,
"energy_per_atom": -6.72308354,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.47200992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9392187,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.473000Z",
"spacegroup": 62
},
{
"id": "mp-570820",
"created_at": "2022-09-04T14:42:52.532803Z",
"structure_string": "La16 Cd4 Ru4\n1.0\n0.000000 7.131464 7.131464\n7.131464 0.000000 7.131464\n7.131464 7.131464 0.000000\nLa Cd Ru\n16 4 4\ndirect\n0.904330 0.904330 0.904330 La\n0.439180 0.439180 0.060820 La\n0.060820 0.060820 0.439180 La\n0.439180 0.060820 0.060820 La\n0.309494 0.690506 0.309494 La\n0.690506 0.690506 0.309494 La\n0.690506 0.309494 0.309494 La\n0.287011 0.904330 0.904330 La\n0.904330 0.287011 0.904330 La\n0.309494 0.690506 0.690506 La\n0.904330 0.904330 0.287011 La\n0.060820 0.439180 0.060820 La\n0.309494 0.309494 0.690506 La\n0.060820 0.439180 0.439180 La\n0.439180 0.060820 0.439180 La\n0.690506 0.309494 0.690506 La\n0.671201 0.671201 0.986396 Cd\n0.986396 0.671201 0.671201 Cd\n0.671201 0.986396 0.671201 Cd\n0.671201 0.671201 0.671201 Cd\n0.112907 0.112907 0.661278 Ru\n0.112907 0.112907 0.112907 Ru\n0.112907 0.661278 0.112907 Ru\n0.661278 0.112907 0.112907 Ru\n",
"nsites": 24,
"nelements": 3,
"elements": [
"La",
"Cd",
"Ru"
],
"chemical_system": "Cd-La-Ru",
"density": 7.0425096075630504,
"density_atomic": 0.03308606841393187,
"volume": 725.3808370260786,
"volume_molar": 18.201439604906938,
"formula_full": "La16 Cd4 Ru4",
"formula_reduced": "La4CdRu",
"formula_anonymous": "ABC4",
"energy": -127.00823312,
"energy_per_atom": -5.292009713333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.00823312,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012518,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.711000Z",
"spacegroup": 216
}
]
}