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{
"id": "mp-1198552",
"created_at": "2022-09-04T14:42:01.104083Z",
"structure_string": "Ta8 H144 C48 N24 Cl8 O4\n1.0\n11.709729 0.000000 0.000000\n0.000000 13.344710 0.000000\n-6.385871 0.000000 16.140141\nTa H C N Cl O\n8 144 48 24 8 4\ndirect\n0.081439 0.296562 0.686994 Ta\n0.081439 0.203438 0.186994 Ta\n0.918561 0.703438 0.313006 Ta\n0.918561 0.796562 0.813006 Ta\n0.365013 0.241051 0.687352 Ta\n0.365013 0.258949 0.187352 Ta\n0.634987 0.758949 0.312648 Ta\n0.634987 0.741051 0.812648 Ta\n0.256321 0.038245 0.525514 H\n0.256321 0.461755 0.025514 H\n0.743679 0.961755 0.474486 H\n0.743679 0.538245 0.974486 H\n0.235044 0.044739 0.622597 H\n0.235044 0.455261 0.122597 H\n0.764956 0.955261 0.377403 H\n0.764956 0.544739 0.877403 H\n0.359570 0.974142 0.613875 H\n0.359570 0.525858 0.113875 H\n0.640430 0.025858 0.386125 H\n0.640430 0.474142 0.886125 H\n0.539605 0.063853 0.602563 H\n0.539605 0.436147 0.102563 H\n0.460395 0.936147 0.397437 H\n0.460395 0.563853 0.897437 H\n0.519391 0.194333 0.576339 H\n0.519391 0.305667 0.076339 H\n0.480609 0.805667 0.423661 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H\n0.028955 0.961696 0.063018 H\n0.971045 0.461696 0.436982 H\n0.971045 0.038304 0.936982 H\n0.147668 0.511110 0.660791 H\n0.147668 0.988890 0.160791 H\n0.852332 0.488890 0.339209 H\n0.852332 0.011110 0.839209 H\n0.009523 0.572117 0.656630 H\n0.009523 0.927883 0.156630 H\n0.990477 0.427883 0.343370 H\n0.990477 0.072117 0.843370 H\n0.898253 0.312674 0.832653 H\n0.898253 0.187326 0.332653 H\n0.101747 0.687326 0.167347 H\n0.101747 0.812674 0.667347 H\n0.867920 0.362212 0.731887 H\n0.867920 0.137788 0.231887 H\n0.132080 0.637788 0.268113 H\n0.132080 0.862212 0.768113 H\n0.960222 0.431099 0.820497 H\n0.960222 0.068901 0.320497 H\n0.039778 0.568901 0.179503 H\n0.039778 0.931099 0.679503 H\n0.149819 0.354955 0.914613 H\n0.149819 0.145045 0.414613 H\n0.850181 0.645045 0.085387 H\n0.850181 0.854955 0.585387 H\n0.213281 0.248154 0.882575 H\n0.213281 0.251846 0.382575 H\n0.786719 0.751846 0.117425 H\n0.786719 0.748154 0.617425 H\n0.080402 0.235380 0.909502 H\n0.080402 0.264620 0.409502 H\n0.919598 0.764620 0.090498 H\n0.919598 0.735380 0.590498 H\n0.788883 0.115629 0.597822 H\n0.788883 0.384371 0.097822 H\n0.211117 0.884371 0.402178 H\n0.211117 0.615629 0.902178 H\n0.818058 0.197322 0.683809 H\n0.818058 0.302678 0.183809 H\n0.181942 0.802678 0.316191 H\n0.181942 0.697322 0.816191 H\n0.906062 0.085765 0.694285 H\n0.906062 0.414235 0.194285 H\n0.093938 0.914235 0.305715 H\n0.093938 0.585765 0.805715 H\n0.947427 0.083587 0.542929 H\n0.947427 0.416413 0.042929 H\n0.052573 0.916413 0.457071 H\n0.052573 0.583587 0.957071 H\n0.008718 0.199126 0.522863 H\n0.008718 0.300874 0.022863 H\n0.991282 0.800874 0.477137 H\n0.991282 0.699126 0.977137 H\n0.846617 0.185182 0.497279 H\n0.846617 0.314818 0.997279 H\n0.153383 0.814818 0.502721 H\n0.153383 0.685182 0.002721 H\n0.303552 0.042833 0.593503 C\n0.303552 0.457167 0.093503 C\n0.696448 0.957167 0.406497 C\n0.696448 0.542833 0.906497 C\n0.471230 0.123078 0.573656 C\n0.471230 0.376922 0.073656 C\n0.528770 0.876922 0.426344 C\n0.528770 0.623078 0.926344 C\n0.619933 0.168638 0.794178 C\n0.619933 0.331362 0.294178 C\n0.380067 0.831362 0.205822 C\n0.380067 0.668638 0.705822 C\n0.519208 0.228418 0.880581 C\n0.519208 0.271582 0.380581 C\n0.480792 0.771582 0.119419 C\n0.480792 0.728418 0.619419 C\n0.383294 0.383637 0.559330 C\n0.383294 0.116363 0.059330 C\n0.616706 0.616363 0.440670 C\n0.616706 0.883637 0.940670 C\n0.561879 0.396484 0.682674 C\n0.561879 0.103516 0.182674 C\n0.438121 0.603516 0.317326 C\n0.438121 0.896484 0.817326 C\n0.858242 0.425696 0.581655 C\n0.858242 0.074304 0.081655 C\n0.141758 0.574304 0.418345 C\n0.141758 0.925696 0.918345 C\n0.048135 0.514374 0.627522 C\n0.048135 0.985626 0.127522 C\n0.951865 0.485626 0.372478 C\n0.951865 0.014374 0.872478 C\n0.938541 0.354893 0.793950 C\n0.938541 0.145107 0.293950 C\n0.061459 0.645107 0.206050 C\n0.061459 0.854893 0.706050 C\n0.127698 0.283981 0.878977 C\n0.127698 0.216019 0.378977 C\n0.872302 0.716019 0.121023 C\n0.872302 0.783981 0.621023 C\n0.861817 0.147911 0.652182 C\n0.861817 0.352089 0.152182 C\n0.138183 0.852089 0.347818 C\n0.138183 0.647911 0.847818 C\n0.938382 0.166032 0.542757 C\n0.938382 0.333968 0.042757 C\n0.061618 0.833968 0.457243 C\n0.061618 0.666032 0.957243 C\n0.989961 0.417842 0.629036 N\n0.989961 0.082158 0.129036 N\n0.010039 0.582158 0.370964 N\n0.010039 0.917842 0.870964 N\n0.048518 0.303365 0.793568 N\n0.048518 0.196635 0.293568 N\n0.951482 0.696635 0.206432 N\n0.951482 0.803365 0.706432 N\n0.949829 0.201225 0.625137 N\n0.949829 0.298775 0.125137 N\n0.050171 0.798775 0.374863 N\n0.050171 0.701225 0.874863 N\n0.447010 0.342547 0.642242 N\n0.447010 0.157453 0.142242 N\n0.552990 0.657453 0.357758 N\n0.552990 0.842547 0.857758 N\n0.508713 0.217642 0.794959 N\n0.508713 0.282358 0.294959 N\n0.491287 0.782358 0.205041 N\n0.491287 0.717642 0.705041 N\n0.382675 0.131325 0.614445 N\n0.382675 0.368675 0.114445 N\n0.617325 0.868675 0.385555 N\n0.617325 0.631325 0.885555 N\n0.293790 0.390338 0.776873 Cl\n0.293790 0.109662 0.276873 Cl\n0.706210 0.609662 0.223127 Cl\n0.706210 0.890338 0.723127 Cl\n0.236958 0.137531 0.762602 Cl\n0.236958 0.362469 0.262602 Cl\n0.763042 0.862469 0.237398 Cl\n0.763042 0.637531 0.737398 Cl\n0.192619 0.275570 0.627137 O\n0.192619 0.224430 0.127137 O\n0.807381 0.724430 0.372863 O\n0.807381 0.775570 0.872863 O\n",
"nsites": 236,
"nelements": 6,
"elements": [
"Ta",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Ta",
"density": 1.8784125012756132,
"density_atomic": 0.09357259936327778,
"volume": 2522.105847287356,
"volume_molar": 6.435795094908272,
"formula_full": "Ta8 H144 C48 N24 Cl8 O4",
"formula_reduced": "Ta2H36C12N6Cl2O",
"formula_anonymous": "AB2C2D6E12F36",
"energy": -1344.25488905,
"energy_per_atom": -5.695995292584746,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.93088905,
"band_gap": 2.6784,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1919423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.145000Z",
"spacegroup": 14
},
{
"id": "mp-1203768",
"created_at": "2022-09-04T14:44:59.513474Z",
"structure_string": "Ta4 Si4 H132 C44 N20 Cl4\n1.0\n10.435975 0.000000 -1.843440\n0.000000 12.983762 0.000000\n-0.043833 0.000000 16.393015\nTa Si H C N Cl\n4 4 132 44 20 4\ndirect\n0.641618 0.208238 0.339587 Ta\n0.141618 0.291762 0.839587 Ta\n0.358382 0.791762 0.660413 Ta\n0.858382 0.708238 0.160413 Ta\n0.326724 0.323636 0.326650 Si\n0.826724 0.176364 0.826650 Si\n0.673276 0.676364 0.673350 Si\n0.173276 0.823636 0.173350 Si\n0.530585 0.252718 0.105329 H\n0.030585 0.247282 0.605329 H\n0.469415 0.747282 0.894671 H\n0.969415 0.752718 0.394671 H\n0.477142 0.153541 0.167551 H\n0.977142 0.346459 0.667551 H\n0.522858 0.846459 0.832449 H\n0.022858 0.653541 0.332449 H\n0.603752 0.128937 0.111867 H\n0.103752 0.371063 0.611867 H\n0.396248 0.871063 0.888133 H\n0.896248 0.628937 0.388133 H\n0.728982 0.332023 0.142119 H\n0.228982 0.167977 0.642119 H\n0.271018 0.667977 0.857881 H\n0.771018 0.832023 0.357881 H\n0.809376 0.211323 0.152769 H\n0.309376 0.288677 0.652769 H\n0.190624 0.788677 0.847231 H\n0.690624 0.711323 0.347231 H\n0.834309 0.301813 0.236281 H\n0.334309 0.198187 0.736281 H\n0.165691 0.698187 0.763719 H\n0.665691 0.801813 0.263719 H\n0.873296 0.093415 0.530663 H\n0.373296 0.406585 0.030663 H\n0.126704 0.906585 0.469337 H\n0.626704 0.593415 0.969337 H\n0.785648 0.987624 0.480256 H\n0.285648 0.512376 0.980256 H\n0.214352 0.012376 0.519744 H\n0.714352 0.487624 0.019744 H\n0.702352 0.092670 0.516603 H\n0.202352 0.407330 0.016603 H\n0.297648 0.907330 0.483397 H\n0.797648 0.592670 0.983397 H\n0.979497 0.110552 0.412844 H\n0.479497 0.389448 0.912844 H\n0.020503 0.889448 0.587156 H\n0.520503 0.610552 0.087156 H\n0.889291 0.127341 0.311110 H\n0.389291 0.372659 0.811110 H\n0.110709 0.872659 0.688890 H\n0.610709 0.627341 0.188890 H\n0.887952 0.006365 0.362196 H\n0.387952 0.493635 0.862196 H\n0.112048 0.993635 0.637804 H\n0.612048 0.506365 0.137804 H\n0.349634 0.191314 0.487231 H\n0.849634 0.308686 0.987231 H\n0.650366 0.808686 0.512769 H\n0.150366 0.691314 0.012769 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