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{
"id": "jvasp-46119",
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"structure_string": "Na4 V2 P2 C2 O14\n1.0\n0.000000 5.206627 -0.013733\n6.411050 0.000000 0.000000\n0.000000 -0.330734 -8.968660\nNa V P C O\n4 2 2 2 14\ndirect\n0.781313 0.226639 0.915934 Na\n0.255146 0.471724 0.728419 Na\n0.744855 0.971724 0.271580 Na\n0.218688 0.726639 0.084066 Na\n0.784468 0.759281 0.662484 V\n0.215533 0.259281 0.337516 V\n0.717369 0.253524 0.574846 P\n0.282632 0.753524 0.425153 P\n0.706755 0.749186 0.933608 C\n0.293247 0.249186 0.066391 C\n0.478093 0.236369 0.168774 O\n0.228768 0.562886 0.321567 O\n0.210205 0.943088 0.323332 O\n0.878667 0.243993 0.434894 O\n0.571672 0.766068 0.469226 O\n0.428330 0.266068 0.530774 O\n0.939467 0.750790 0.880192 O\n0.789796 0.443088 0.676668 O\n0.771234 0.062886 0.678433 O\n0.521908 0.736369 0.831226 O\n0.060534 0.250790 0.119808 O\n0.332665 0.264469 0.928576 O\n0.121335 0.743993 0.565106 O\n0.667336 0.764469 0.071424 O\n",
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"structure_string": "Li2 Fe2 C4 O12\n1.0\n0.000000 4.534602 -0.501542\n7.935297 0.000000 0.000000\n0.000000 -1.446399 -5.625764\nLi Fe C O\n2 2 4 12\ndirect\n0.039732 0.948693 0.832467 Li\n0.960267 0.448692 0.167532 Li\n0.619758 0.985007 0.303389 Fe\n0.380240 0.485007 0.696610 Fe\n0.104866 0.759724 0.423358 C\n0.895133 0.259723 0.576641 C\n0.593608 0.737957 0.941593 C\n0.406391 0.237957 0.058406 C\n0.318954 0.736518 0.850629 O\n0.681045 0.236518 0.149370 O\n0.726259 0.877144 0.017600 O\n0.736566 0.599151 0.945590 O\n0.742195 0.392515 0.602629 O\n0.215800 0.608712 0.409997 O\n0.835815 0.776680 0.462376 O\n0.164184 0.276680 0.537624 O\n0.273741 0.377144 -0.017600 O\n0.257804 0.892515 0.397370 O\n0.784199 0.108712 0.590002 O\n0.263433 0.099151 0.054410 O\n",
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{
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"structure_string": "Al2 I2 Cl12\n1.0\n0.000000 6.078548 -0.047490\n10.873169 0.000000 0.000000\n0.000000 -0.997802 -6.925036\nAl I Cl\n2 2 12\ndirect\n0.412328 0.089402 0.477007 Al\n0.587672 0.589402 0.522994 Al\n0.016073 0.748097 0.191970 I\n0.983928 0.248097 0.808031 I\n0.695775 0.776344 0.453626 Cl\n0.304225 0.276344 0.546374 Cl\n0.695808 0.201404 -0.005968 Cl\n0.304192 0.701404 0.005968 Cl\n0.195044 0.377291 0.035691 Cl\n0.804957 0.877291 0.964309 Cl\n0.301486 0.049347 0.181832 Cl\n0.698514 0.549347 0.818168 Cl\n0.777741 0.098067 0.499304 Cl\n0.222260 0.598067 0.500696 Cl\n0.691181 0.461050 0.324316 Cl\n0.308820 0.961050 0.675685 Cl\n",
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{
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"updated_at": "2022-09-04T14:38:08.188707Z",
"structure_string": "Li4 H4 Se2 O10\n1.0\n0.000000 5.584224 0.020164\n4.977108 0.000000 0.000000\n0.000000 -2.508775 -8.043456\nLi H Se O\n4 4 2 10\ndirect\n0.560117 0.410474 0.898090 Li\n0.682387 0.900957 0.503941 Li\n0.439883 0.910475 0.101911 Li\n0.317614 0.400957 0.496060 Li\n0.994778 0.774211 0.045570 H\n0.041797 0.015429 0.180415 H\n0.005223 0.274210 0.954431 H\n0.958204 0.515430 0.819586 H\n0.721401 0.401759 0.293531 Se\n0.278599 0.901759 0.706470 Se\n0.313051 0.236305 0.709264 O\n0.381833 0.776358 0.554850 O\n0.618167 0.276358 0.445151 O\n0.909169 0.440097 0.913846 O\n0.545036 0.281218 0.110651 O\n0.982126 0.811035 0.677928 O\n0.017875 0.311035 0.322073 O\n0.454965 0.781218 0.889350 O\n0.090831 0.940097 0.086155 O\n0.686950 0.736305 0.290737 O\n",
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{
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"structure_string": "Li6 V2 P2 C2 O14\n1.0\n0.000000 4.868063 0.115448\n6.193759 0.000000 0.000000\n0.000000 -0.355020 -8.696046\nLi V P C O\n6 2 2 2 14\ndirect\n0.678474 0.410708 0.872992 Li\n0.196379 0.428299 0.685366 Li\n0.733639 0.714882 0.634396 Li\n0.266360 0.214882 0.365605 Li\n0.803621 0.928300 0.314634 Li\n0.321525 0.910708 0.127008 Li\n0.245025 0.965846 0.761438 V\n0.754975 0.465846 0.238563 V\n0.294550 0.707357 0.423541 P\n0.705449 0.207357 0.576459 P\n0.791863 0.803834 0.976028 C\n0.208136 0.303834 0.023972 C\n0.378687 0.261052 0.140291 O\n0.139021 0.511500 0.353952 O\n0.194064 0.911561 0.335154 O\n0.737997 0.212598 0.399282 O\n0.609331 0.681823 0.405518 O\n0.390668 0.181823 0.594482 O\n0.047164 0.850073 0.959039 O\n0.805935 0.411561 0.664846 O\n0.860978 0.011500 0.646048 O\n0.621313 0.761052 0.859709 O\n0.297576 0.290462 0.884787 O\n0.702424 0.790462 0.115214 O\n0.262002 0.712599 0.600719 O\n-0.047164 0.350073 0.040961 O\n",
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{
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"created_at": "2022-09-04T14:38:08.516328Z",
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"structure_string": "Li4 Si4 Ni2 O12\n1.0\n0.000000 5.325648 0.076025\n4.658578 0.000000 0.000000\n0.000000 -0.482039 -9.529310\nLi Si Ni O\n4 4 2 12\ndirect\n0.670892 0.195773 0.325496 Li\n0.839155 0.708085 0.482123 Li\n0.160845 0.208085 0.517877 Li\n0.329109 0.695774 0.674505 Li\n0.134837 0.218817 0.175475 Si\n0.309889 0.715464 0.343271 Si\n0.690111 0.215464 0.656729 Si\n0.865163 0.718817 0.824526 Si\n0.618464 0.619835 0.110943 Ni\n0.381536 0.119835 0.889057 Ni\n0.850244 0.368548 0.793596 O\n0.728127 0.857794 0.674091 O\n0.394663 0.278845 0.680976 O\n0.802091 0.301388 0.509921 O\n0.197909 0.801388 0.490079 O\n0.329464 0.323290 0.058434 O\n0.271873 0.357794 0.325910 O\n0.149757 0.868549 0.206405 O\n0.843370 0.307862 0.161923 O\n0.156630 0.807862 0.838077 O\n0.605338 0.778846 0.319024 O\n0.670536 0.823290 0.941566 O\n",
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"created_at": "2022-09-04T14:38:12.289362Z",
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"structure_string": "Co6 O4 F8\n1.0\n0.000000 5.438086 0.061405\n4.501763 0.000000 0.000000\n0.000000 -0.359420 -7.526320\nCo O F\n6 4 8\ndirect\n0.568962 0.489325 0.851098 Co\n0.902315 0.526733 0.173712 Co\n0.223989 0.487018 0.500905 Co\n0.776012 0.987017 0.499095 Co\n0.431038 0.989325 0.148903 Co\n0.097686 0.026734 0.826289 Co\n0.619684 0.690872 0.069895 O\n0.951218 0.693436 0.396235 O\n0.048783 0.193436 0.603765 O\n0.380316 0.190872 0.930106 O\n0.790160 0.793297 0.748003 F\n0.715872 0.218324 0.268769 F\n0.548117 0.302576 0.602793 F\n0.893997 0.298416 0.941144 F\n0.209841 0.293298 0.251998 F\n0.284129 0.718324 0.731232 F\n0.106004 0.798416 0.058856 F\n0.451884 0.802576 0.397207 F\n",
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"structure_string": "Ag4 H4 I2 O2 F2\n1.0\n4.687874 0.000000 -0.423957\n0.000000 7.878845 0.000000\n-0.208260 0.000000 6.148403\nAg H I O F\n4 4 2 2 2\ndirect\n0.898113 0.465582 0.698263 Ag\n0.101886 -0.034417 0.301736 Ag\n0.998923 0.097052 0.715952 Ag\n0.001076 0.597051 0.284047 Ag\n0.280465 0.730334 0.956777 H\n0.719534 0.230335 0.043222 H\n0.414432 0.537582 -0.003125 H\n0.585567 0.037582 0.003124 H\n0.663855 0.797498 0.522019 I\n0.336144 0.297499 0.477981 I\n0.231362 0.606798 -0.025027 O\n0.768637 0.106798 0.025026 O\n0.316142 0.927852 -0.028389 F\n0.683857 0.427852 0.028389 F\n",
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"created_at": "2022-09-04T14:38:13.287403Z",
"updated_at": "2022-09-04T14:38:13.287434Z",
"structure_string": "Na2 Cr2 As2 C2 O14\n1.0\n0.000000 5.286901 -0.240196\n6.404150 0.000000 0.000000\n0.000000 -0.011710 -8.766140\nNa Cr As C O\n2 2 2 2 14\ndirect\n0.840932 0.525623 0.176037 Na\n0.159067 0.025623 0.823964 Na\n0.231978 0.238258 0.328207 Cr\n0.768021 0.738258 0.671794 Cr\n0.294134 0.744296 0.433239 As\n0.705866 0.244296 0.566762 As\n0.372276 0.253605 0.065098 C\n0.627724 0.753605 0.934903 C\n0.482040 0.764710 0.814209 O\n0.774869 0.452659 0.683181 O\n0.787243 0.040266 0.679772 O\n0.112591 0.755367 0.599606 O\n0.390314 0.236160 0.525579 O\n0.609686 0.736160 0.474421 O\n0.517960 0.264710 0.185791 O\n0.212757 0.540266 0.320229 O\n0.225130 0.952659 0.316820 O\n0.869320 0.744911 0.887284 O\n0.130680 0.244911 0.112717 O\n0.548803 0.746293 0.069035 O\n0.887409 0.255367 0.400394 O\n0.451197 0.246293 0.930966 O\n",
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{
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"structure_string": "Re4 Te12 Br20\n1.0\n8.620811 0.000000 0.000000\n0.000000 10.896695 -3.032593\n0.000000 -0.001740 12.404740\nRe Te Br\n4 12 20\ndirect\n0.860433 0.779768 0.209091 Re\n0.083663 0.634146 0.278653 Re\n0.583662 0.365853 0.721347 Re\n0.360434 0.220232 0.790909 Re\n0.956146 0.564013 0.077210 Te\n0.766004 0.391166 0.547672 Te\n0.308498 0.062742 0.922213 Te\n0.468926 0.162067 0.576641 Te\n0.160121 0.811909 0.183236 Te\n0.660121 0.188091 0.816764 Te\n0.968926 0.837933 0.423359 Te\n0.266004 0.608834 0.452328 Te\n0.456146 0.435987 0.922790 Te\n0.277747 0.361671 0.652101 Te\n0.808498 0.937258 0.077787 Te\n0.777747 0.638328 0.347899 Te\n0.448376 0.159913 0.111276 Br\n0.241104 0.601000 0.896614 Br\n0.740610 0.988721 0.646416 Br\n0.741104 0.399000 0.103386 Br\n0.175541 0.030803 0.698357 Br\n0.366885 0.550422 0.218974 Br\n0.491451 0.878410 0.853971 Br\n0.111312 0.274402 0.920192 Br\n0.240610 0.011278 0.353585 Br\n0.569678 0.587872 0.684554 Br\n0.675541 0.969197 0.301643 Br\n0.447103 0.797914 0.509622 Br\n0.086589 0.665867 0.628784 Br\n0.586589 0.334132 0.371216 Br\n0.947103 0.202085 0.490378 Br\n0.611312 0.725597 0.079808 Br\n0.866885 0.449578 0.781026 Br\n0.991451 0.121590 0.146029 Br\n0.948376 0.840087 0.888724 Br\n0.069678 0.412128 0.315446 Br\n",
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"structure_string": "K2 Nb2 P2 C2 O14\n1.0\n0.000000 5.026185 -0.418843\n6.456167 0.000000 0.000000\n0.000000 0.626951 -9.694182\nK Nb P C O\n2 2 2 2 14\ndirect\n0.903961 0.651655 0.157768 K\n0.096039 0.151655 0.842231 K\n0.266966 0.226104 0.329299 Nb\n0.733035 0.726104 0.670701 Nb\n0.325088 0.728766 0.433844 P\n0.674913 0.228766 0.566155 P\n0.477186 0.244404 0.072964 C\n0.522815 0.744404 0.927035 C\n0.383432 0.748255 0.821300 O\n0.719623 0.419362 0.658979 O\n0.725554 0.038872 0.656713 O\n0.127958 0.733226 0.569156 O\n0.383945 0.227525 0.536569 O\n0.616056 0.727525 0.463430 O\n0.616569 0.248255 0.178699 O\n0.274447 0.538872 0.343287 O\n0.280378 0.919363 0.341020 O\n0.788833 0.741764 0.880648 O\n0.211168 0.241764 0.119352 O\n0.427561 0.742219 0.051767 O\n0.872043 0.233226 0.430843 O\n0.572440 0.242219 -0.051767 O\n",
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"created_at": "2022-09-04T14:38:14.710380Z",
"updated_at": "2022-09-04T14:38:14.710405Z",
"structure_string": "S6 N4 Cl4\n1.0\n0.000000 5.434283 0.170331\n8.647902 0.000000 0.000000\n0.000000 -1.482107 -6.345107\nS N Cl\n6 4 4\ndirect\n0.675394 0.172166 0.875317 S\n0.117530 0.776843 0.712411 S\n0.152591 0.522998 0.736028 S\n0.324605 0.672166 0.124684 S\n0.847409 0.022998 0.263972 S\n0.882469 0.276844 0.287590 S\n0.247419 0.514122 0.983103 N\n0.254563 0.804189 0.958352 N\n0.745436 0.304190 0.041649 N\n0.752580 0.014122 0.016898 N\n0.499158 0.989468 0.405467 Cl\n0.500841 0.489469 0.594534 Cl\n0.892580 0.647412 0.284300 Cl\n0.107419 0.147412 0.715701 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S",
"density": 2.1891109838275007,
"density_atomic": 0.04729632534502308,
"volume": 296.00608288003497,
"volume_molar": 12.732787835141405,
"formula_full": "S6 N4 Cl4",
"formula_reduced": "S3(NCl)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.665066376428572,
"spacegroup": 4
}
]
}