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{
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"structure_string": "K6 N2 O6\n1.0\n6.198948 -0.000000 -3.536848\n-2.017970 5.861293 -3.536848\n0.011842 0.016601 7.221553\nK N O\n6 2 6\ndirect\n0.698385 0.198385 0.028121 K\n0.829738 0.698384 0.028121 K\n0.198385 0.329737 0.028121 K\n0.329738 0.829737 0.028121 K\n0.753275 0.753275 0.506550 K\n0.253275 0.253275 0.506550 K\n0.286808 0.786808 0.573616 N\n0.786809 0.286808 0.573617 N\n0.826786 0.111645 0.438430 O\n0.611645 0.326786 0.438429 O\n0.499363 0.499363 0.998726 O\n0.999363 0.999363 0.998725 O\n0.326786 0.826785 0.438429 O\n0.111645 0.611645 0.438429 O\n",
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{
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"updated_at": "2022-09-04T14:36:04.220217Z",
"structure_string": "Nb4 Te4 Br12\n1.0\n6.612030 0.000000 -0.893542\n0.000000 7.180704 0.000000\n0.005221 0.000000 12.697362\nNb Te Br\n4 4 12\ndirect\n0.930770 0.352124 0.852860 Nb\n0.069230 0.352124 0.647140 Nb\n0.069230 0.647876 0.147140 Nb\n0.930770 0.647876 0.352860 Nb\n0.189608 0.064034 0.805370 Te\n0.810392 0.935966 0.194630 Te\n0.189608 0.935966 0.305370 Te\n0.810392 0.064034 0.694630 Te\n0.744534 0.452129 0.196264 Br\n0.255466 0.452129 0.303736 Br\n0.153096 0.319506 0.045624 Br\n0.638260 0.787758 0.438538 Br\n0.361740 0.787758 0.061462 Br\n0.361740 0.212241 0.561462 Br\n0.638260 0.212241 0.938538 Br\n0.153096 0.680494 0.545624 Br\n0.846904 0.680494 0.954376 Br\n0.846904 0.319506 0.454376 Br\n0.744534 0.547872 0.696263 Br\n0.255466 0.547872 0.803736 Br\n",
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{
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"structure_string": "Mo12 S6 Br12\n1.0\n6.658047 0.000000 0.000000\n-3.329023 8.732291 -0.000000\n0.000000 0.000000 12.046394\nMo S Br\n12 6 12\ndirect\n0.008617 0.847586 0.101367 Mo\n0.991384 0.152414 0.601367 Mo\n0.838971 0.847586 0.898632 Mo\n0.991384 0.152414 0.898632 Mo\n0.838971 0.847586 0.601367 Mo\n0.008617 0.847586 0.398633 Mo\n0.161030 0.152414 0.101367 Mo\n0.255660 0.000000 0.938753 Mo\n0.255660 0.000000 0.561246 Mo\n0.744340 0.000000 0.438754 Mo\n0.744340 0.000000 0.061246 Mo\n0.161030 0.152414 0.398633 Mo\n0.383460 0.000000 0.371211 S\n0.383460 0.000000 0.128788 S\n0.616541 0.000000 0.871211 S\n0.616541 0.000000 0.628788 S\n0.910710 0.000000 0.250000 S\n0.089290 0.000000 0.750000 S\n0.407276 0.302589 0.564739 Br\n0.614108 0.638304 0.750000 Br\n0.104686 0.697411 0.935260 Br\n0.975802 0.361696 0.750000 Br\n0.024199 0.638304 0.250000 Br\n0.407276 0.302589 0.935260 Br\n0.592725 0.697411 0.435260 Br\n0.895315 0.302589 0.064739 Br\n0.592725 0.697411 0.064739 Br\n0.104686 0.697411 0.564739 Br\n0.385893 0.361696 0.250000 Br\n0.895315 0.302589 0.435260 Br\n",
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{
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"structure_string": "Ba2 P20\n1.0\n6.522011 0.000000 0.000000\n-3.261006 6.348253 0.000000\n0.000000 0.000000 12.064909\nBa P\n2 20\ndirect\n0.186001 0.372004 0.002050 Ba\n0.813998 0.627996 0.502050 Ba\n0.227103 0.957181 0.318058 P\n0.772896 0.042819 0.818058 P\n0.615743 0.741778 0.167804 P\n0.384256 0.258221 0.667804 P\n0.126034 0.741778 0.167804 P\n0.873965 0.258221 0.667804 P\n0.445941 0.891883 0.065092 P\n0.554058 0.108117 0.565092 P\n0.094258 0.188516 0.276532 P\n0.730076 0.957181 0.318058 P\n0.804134 0.608270 0.926449 P\n0.596056 0.192113 0.284960 P\n0.403943 0.807887 0.784960 P\n0.928490 0.856980 0.057728 P\n0.071509 0.143020 0.557728 P\n0.612664 0.225329 0.104865 P\n0.387335 0.774671 0.604865 P\n0.269923 0.042819 0.818058 P\n0.195865 0.391730 0.426449 P\n0.905741 0.811483 0.776532 P\n",
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"structure_string": "Cu8 P28\n1.0\n7.091530 0.000000 1.825973\n3.325454 6.320352 1.768609\n-0.000393 0.009581 14.685194\nCu P\n8 28\ndirect\n0.965068 0.717455 0.352409 Cu\n0.281186 0.010140 0.427489 Cu\n0.718815 0.989859 0.572511 Cu\n0.383899 0.437684 0.794518 Cu\n0.034933 0.282545 0.647591 Cu\n0.156337 0.654586 0.032740 Cu\n0.843663 0.345414 0.967260 Cu\n0.616101 0.562316 0.205482 Cu\n0.224003 0.064373 0.171153 P\n0.357059 0.834677 0.980627 P\n0.775997 0.935627 0.828846 P\n0.540471 0.064373 0.171153 P\n0.764688 0.542240 0.421650 P\n0.728578 0.457760 0.578350 P\n0.235312 0.457760 0.578350 P\n0.271422 0.542240 0.421650 P\n0.172364 0.165322 0.019373 P\n0.459529 0.935627 0.828846 P\n0.958586 0.221501 0.377291 P\n0.471332 0.702313 0.355023 P\n0.557377 0.778499 0.622709 P\n0.041415 0.778499 0.622709 P\n0.442623 0.221501 0.377291 P\n0.970806 0.364972 0.223316 P\n0.559096 0.635027 0.776683 P\n0.029194 0.635027 0.776683 P\n0.642941 0.165322 0.019373 P\n0.440904 0.364972 0.223316 P\n0.224416 0.957888 0.593280 P\n0.895019 0.412872 0.797090 P\n0.104981 0.587128 0.202910 P\n0.653700 0.649793 0.042807 P\n0.346301 0.350207 0.957193 P\n0.528668 0.297686 0.644977 P\n0.775584 0.042112 0.406720 P\n0.827636 0.834677 0.980627 P\n",
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"structure_string": "Ge4 O8\n1.0\n4.761907 0.000000 0.000000\n0.000000 4.761907 -0.000000\n-0.000000 0.000000 4.761907\nGe O\n4 8\ndirect\n0.000000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.500000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.343790 0.156210 0.843790 O\n0.156210 0.843790 0.343790 O\n0.843790 0.343790 0.156210 O\n0.656210 0.656210 0.656210 O\n0.343790 0.343790 0.343790 O\n0.156210 0.656210 0.843790 O\n0.843790 0.156210 0.656210 O\n0.656210 0.843790 0.156210 O\n",
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"structure_string": "Cu4 Bi5 S10\n1.0\n3.903982 -0.000000 -0.000000\n-1.951991 8.366186 -2.713180\n-0.000000 0.024426 12.935025\nCu Bi S\n4 5 10\ndirect\n0.711494 0.422987 0.057341 Cu\n0.288507 0.577014 0.942659 Cu\n0.902970 0.805941 0.485405 Cu\n0.097030 0.194060 0.514595 Cu\n0.000000 0.000000 0.000000 Bi\n0.804084 0.608168 0.663995 Bi\n0.410885 0.821770 0.224196 Bi\n0.589115 0.178231 0.775804 Bi\n0.195916 0.391833 0.336005 Bi\n0.021963 0.043925 0.633719 S\n0.760246 0.520491 0.241462 S\n0.239754 0.479510 0.758538 S\n0.335180 0.670361 0.497142 S\n0.664820 0.329640 0.502858 S\n0.846805 0.693612 0.028178 S\n0.153195 0.306389 0.971822 S\n0.978037 0.956076 0.366281 S\n0.455932 0.911864 0.832283 S\n0.544068 0.088137 0.167717 S\n",
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"formula_full": "Cu4 Bi5 S10",
"formula_reduced": "Cu4(BiS2)5",
"formula_anonymous": "A4B5C10",
"energy_above_hull": 1.424574910526316,
"spacegroup": 12
},
{
"id": "jvasp-91332",
"created_at": "2022-09-04T14:36:12.445555Z",
"updated_at": "2022-09-04T14:36:12.445573Z",
"structure_string": "Fe4 Ni8 B4 O20\n1.0\n3.012920 0.000000 0.000000\n0.000000 9.134004 -0.000000\n0.000000 -0.000000 12.366774\nFe Ni B O\n4 8 4 20\ndirect\n0.000000 0.238810 0.111145 Fe\n0.000000 0.761188 0.888853 Fe\n0.000000 0.738811 0.388853 Fe\n0.000000 0.261188 0.611146 Fe\n0.500001 -0.002101 0.280417 Ni\n0.500001 0.497900 0.219583 Ni\n0.500001 0.502100 0.780417 Ni\n0.500001 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500001 0.500000 0.500000 Ni\n0.500001 0.002101 0.719582 Ni\n0.000000 0.274098 0.359152 B\n0.000000 0.225903 0.859152 B\n0.000000 0.774097 0.140849 B\n0.000000 0.725902 0.640849 B\n0.000000 0.349184 0.261803 O\n0.000000 0.122621 0.359389 O\n0.500001 0.886828 0.422805 O\n0.500001 0.613172 0.922803 O\n0.500001 0.386828 0.077196 O\n0.000000 0.377379 0.859389 O\n0.000000 0.622621 0.140612 O\n0.000000 0.150815 0.761804 O\n0.000000 0.877379 0.640610 O\n0.500001 0.605034 0.354336 O\n0.500001 0.894967 0.854336 O\n0.500001 0.105034 0.145663 O\n0.000000 0.351078 0.456136 O\n0.500001 0.394966 0.645664 O\n0.500001 0.113172 0.577196 O\n0.000000 0.148921 0.956136 O\n0.000000 0.849184 0.238197 O\n0.000000 0.650814 0.738196 O\n0.000000 0.648921 0.543862 O\n0.000000 0.851079 0.043862 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "B-Fe-Ni-O",
"density": 5.153155667654136,
"density_atomic": 0.10577846945640924,
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}