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{
"id": "jvasp-85366",
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"structure_string": "K2 Fe1 Cu1 C6 N6\n1.0\n6.133066 -0.153092 3.285873\n1.783807 5.730518 3.545344\n-0.189350 0.148647 6.966177\nK Fe Cu C N\n2 1 1 6 6\ndirect\n0.711122 0.756053 0.755619 K\n0.288912 0.243954 0.244342 K\n-0.000001 -0.000005 -0.000003 Fe\n0.499978 0.500020 0.500018 Cu\n0.090671 0.823484 0.822994 C\n0.909324 0.176508 0.177009 C\n0.219651 0.778602 0.154496 C\n0.780499 0.845327 0.221166 C\n0.780353 0.221393 0.845499 C\n0.219500 0.154672 0.778826 C\n0.629446 0.355544 0.765708 N\n0.854010 0.285540 0.286380 N\n0.370329 0.234573 0.644808 N\n0.629663 0.765437 0.355197 N\n0.145993 0.714442 0.713631 N\n0.370555 0.644473 0.234298 N\n",
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{
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"structure_string": "K2 Fe1 Cu1 C6 N6\n1.0\n6.188417 0.092622 -3.181383\n-1.783586 5.720126 -3.294822\n0.078233 -0.046180 6.968815\nK Fe Cu C N\n2 1 1 6 6\ndirect\n0.211045 0.743690 0.488297 K\n0.788954 0.256310 0.511703 K\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Cu\n0.719742 0.721715 0.067344 C\n0.280257 0.278285 0.932656 C\n0.409340 0.324002 0.646484 C\n0.719408 0.345219 0.066070 C\n0.590660 0.675998 0.353516 C\n0.280591 0.654781 0.933930 C\n0.645964 0.784719 0.571916 N\n0.129304 0.143951 0.878059 N\n0.129817 0.734762 0.880059 N\n0.870181 0.265238 0.119940 N\n0.870696 0.856049 0.121940 N\n0.354035 0.215282 0.428084 N\n",
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{
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"structure_string": "K2 Fe1 Cu1 C6 N6\n1.0\n6.188275 0.093253 -3.180936\n-1.783955 5.718297 -3.298190\n0.076883 -0.043608 6.969543\nK Fe Cu C N\n2 1 1 6 6\ndirect\n0.211010 0.743700 0.488301 K\n0.788987 0.256300 0.511697 K\n0.500000 0.500001 0.000000 Fe\n0.000002 0.999999 0.000001 Cu\n0.719759 0.721548 0.067181 C\n0.280241 0.278451 0.932817 C\n0.409381 0.323778 0.646497 C\n0.719434 0.345245 0.066295 C\n0.590620 0.676223 0.353504 C\n0.280566 0.654755 0.933703 C\n0.645899 0.785041 0.571895 N\n0.129302 0.144226 0.878364 N\n0.129767 0.734710 0.879693 N\n0.870233 0.265287 0.120304 N\n0.870697 0.855773 0.121633 N\n0.354098 0.214960 0.428105 N\n",
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{
"id": "jvasp-98162",
"created_at": "2022-09-04T14:35:45.767111Z",
"updated_at": "2022-09-04T14:35:45.767128Z",
"structure_string": "K4 Fe2 H8 S4 O20\n1.0\n6.782686 -0.033474 -2.503118\n-2.280643 9.986121 -3.505594\n0.016268 -0.015202 6.459380\nK Fe H S O\n4 2 8 4 20\ndirect\n0.746433 0.900899 0.189104 K\n0.253569 0.099101 0.810897 K\n0.238118 0.575496 0.812831 K\n0.761883 0.424505 0.187170 K\n0.473038 0.750054 0.498506 Fe\n0.526964 0.249947 0.501495 Fe\n0.073624 0.714062 0.369484 H\n0.827894 0.205161 0.343863 H\n0.172108 0.794840 0.656138 H\n0.926378 0.285938 0.630517 H\n0.820301 0.700834 0.562855 H\n0.151219 0.141622 0.375400 H\n0.848783 0.858379 0.624601 H\n0.179700 0.299166 0.437146 H\n0.273261 0.924948 0.173206 S\n0.726741 0.075053 0.826795 S\n0.728983 0.584136 0.813467 S\n0.271018 0.415865 0.186534 S\n0.165309 0.428756 0.350864 O\n0.875004 0.636081 0.064068 O\n0.124998 0.363919 0.935933 O\n0.229472 0.230171 0.500372 O\n0.400160 0.548921 0.243551 O\n0.770529 0.769830 0.499629 O\n0.834693 0.571245 0.649137 O\n0.599841 0.451080 0.756450 O\n0.409315 0.320404 0.217428 O\n0.433729 0.045925 0.237917 O\n0.622670 0.185171 0.787995 O\n0.377332 0.814829 0.212006 O\n0.846079 0.041783 0.679027 O\n0.153922 0.958217 0.320974 O\n0.858364 0.121344 0.084559 O\n0.141638 0.878657 0.915442 O\n0.566272 0.954075 0.762084 O\n0.189384 0.729367 0.518712 O\n0.590686 0.679597 0.782573 O\n0.810618 0.270634 0.481289 O\n",
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{
"id": "jvasp-11165",
"created_at": "2022-09-04T14:37:19.273059Z",
"updated_at": "2022-09-04T14:37:19.273079Z",
"structure_string": "K2 Fe1 Ni1 C6 N6\n1.0\n6.223449 -0.000000 3.593110\n2.074483 5.867524 3.593110\n-0.000000 -0.000000 7.186220\nK Fe Ni C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Ni\n0.184568 0.815431 0.184569 C\n0.815431 0.184569 0.815431 C\n0.184568 0.815431 0.815432 C\n0.815431 0.815431 0.184569 C\n0.815431 0.184569 0.184569 C\n0.184569 0.184569 0.815431 C\n0.699804 0.699803 0.300196 N\n0.300196 0.699803 0.699804 N\n0.699804 0.300196 0.699804 N\n0.300196 0.699803 0.300196 N\n0.699804 0.300196 0.300196 N\n0.300196 0.300196 0.699804 N\n",
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{
"id": "jvasp-96871",
"created_at": "2022-09-04T14:35:56.654605Z",
"updated_at": "2022-09-04T14:35:56.654631Z",
"structure_string": "K16 Ge4 H16 N8 O12\n1.0\n10.501962 0.000000 -3.000044\n0.000000 6.400803 0.000000\n0.029986 0.000000 12.162056\nK Ge H N O\n16 4 16 8 12\ndirect\n0.637700 0.387020 0.613620 K\n0.198961 0.112160 0.326438 K\n0.801039 0.612160 0.173562 K\n0.198961 0.387840 0.826438 K\n0.855164 0.181606 0.401052 K\n0.144836 0.681606 0.098948 K\n0.144836 0.818394 0.598949 K\n0.855164 0.318394 0.901052 K\n0.801039 0.887839 0.673563 K\n0.485673 0.621808 0.147184 K\n0.485673 0.878191 0.647184 K\n0.514327 0.378192 0.852817 K\n0.637700 0.112980 0.113620 K\n0.362300 0.612979 0.386381 K\n0.362300 0.887020 0.886381 K\n0.514327 0.121808 0.352817 K\n0.300705 0.191431 0.101067 Ge\n0.699295 0.691431 0.398933 Ge\n0.300705 0.308569 0.601067 Ge\n0.699295 0.808569 0.898934 Ge\n0.014776 0.812937 0.319532 H\n0.935564 0.080221 0.197200 H\n0.064436 0.580221 0.302801 H\n0.064436 0.919778 0.802801 H\n0.935565 0.419778 0.697200 H\n0.985224 0.187062 0.680469 H\n0.014776 0.687062 0.819532 H\n0.985224 0.312938 0.180469 H\n0.109103 0.052365 0.959457 H\n0.890898 0.552365 0.540544 H\n0.890897 0.947635 0.040544 H\n0.109103 0.447635 0.459457 H\n0.066852 0.181237 0.060745 H\n0.933148 0.681237 0.439255 H\n0.933148 0.818763 0.939255 H\n0.066852 0.318763 0.560746 H\n0.903433 0.222917 0.160856 N\n0.096567 0.777083 0.839145 N\n0.903433 0.277083 0.660856 N\n0.096567 0.722917 0.339144 N\n0.874653 0.689372 0.493164 N\n0.874653 0.810627 0.993165 N\n0.125347 0.310628 0.506836 N\n0.125347 0.189372 0.006836 N\n0.340248 0.557657 0.666272 O\n0.394764 0.263618 0.008356 O\n0.605236 0.763618 0.491644 O\n0.605236 0.736381 0.991645 O\n0.394765 0.236382 0.508356 O\n0.301749 0.382991 0.206676 O\n0.698251 0.882990 0.293324 O\n0.698251 0.617009 0.793325 O\n0.301749 0.117009 0.706676 O\n0.659752 0.442343 0.333728 O\n0.340248 0.942342 0.166272 O\n0.659752 0.057657 0.833729 O\n",
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{
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"structure_string": "K2 Hf2 P2 C2 O14\n1.0\n0.000000 5.295937 -0.395681\n6.594829 0.000000 0.000000\n0.000000 0.600395 -9.496324\nK Hf P C O\n2 2 2 2 14\ndirect\n0.918017 0.628084 0.140667 K\n0.081984 0.128084 0.859332 K\n0.266047 0.230466 0.336675 Hf\n0.733955 0.730466 0.663324 Hf\n0.295892 0.733106 0.435285 P\n0.704109 0.233106 0.564714 P\n0.475859 0.244584 0.076359 C\n0.524142 0.744584 0.923640 C\n0.394436 0.753214 0.814069 O\n0.736625 0.420881 0.656051 O\n0.743877 0.044471 0.653377 O\n0.099486 0.737281 0.570502 O\n0.436693 0.230704 0.518054 O\n0.563309 0.730704 0.481945 O\n0.605565 0.253214 0.185930 O\n0.256124 0.544471 0.346622 O\n0.263376 0.920881 0.343948 O\n0.777854 0.742609 0.880341 O\n0.222147 0.242609 0.119659 O\n0.430542 0.736750 0.050008 O\n0.900516 0.237281 0.429497 O\n0.569458 0.236750 -0.050008 O\n",
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{
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"created_at": "2022-09-04T14:35:53.720913Z",
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"structure_string": "K2 Hg2 C4 I2 N4\n1.0\n4.376511 0.000000 0.000000\n-2.188256 8.057339 0.000000\n0.000000 -0.000000 9.700226\nK Hg C I N\n2 2 4 2 4\ndirect\n0.764126 0.528254 0.750000 K\n0.235873 0.471746 0.250000 K\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.877261 0.754526 0.057038 C\n0.122738 0.245474 0.942963 C\n0.122738 0.245474 0.557038 C\n0.877261 0.754526 0.442963 C\n0.553926 0.107852 0.250000 I\n0.446073 0.892149 0.750000 I\n0.807230 0.614463 0.087364 N\n0.192768 0.385537 0.587364 N\n0.807230 0.614463 0.412636 N\n0.192768 0.385537 0.912636 N\n",
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{
"id": "jvasp-86732",
"created_at": "2022-09-04T14:37:40.615739Z",
"updated_at": "2022-09-04T14:37:40.615760Z",
"structure_string": "K2 Hg2 C4 I2 N4\n1.0\n4.376854 -0.000000 -0.000000\n-2.188426 8.052063 0.000000\n-0.000000 0.000000 9.705000\nK Hg C I N\n2 2 4 2 4\ndirect\n0.764227 0.528457 0.750000 K\n0.235771 0.471543 0.250000 K\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.877191 0.754386 0.057055 C\n0.122807 0.245614 0.942945 C\n0.122807 0.245614 0.557055 C\n0.877191 0.754386 0.442945 C\n0.553768 0.107538 0.250000 I\n0.446230 0.892462 0.750000 I\n0.807133 0.614270 0.087485 N\n0.192865 0.385730 0.587485 N\n0.807133 0.614270 0.412514 N\n0.192865 0.385730 0.912514 N\n",
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{
"id": "jvasp-91474",
"created_at": "2022-09-04T14:35:56.848785Z",
"updated_at": "2022-09-04T14:35:56.848811Z",
"structure_string": "K4 Hg4 S2 Cl8 O6\n1.0\n5.990227 0.000000 0.000000\n0.000000 8.973552 -3.349114\n0.000000 0.005078 10.212641\nK Hg S Cl O\n4 4 2 8 6\ndirect\n0.750000 0.603594 0.179949 K\n0.750000 0.129371 0.948901 K\n0.250000 0.396406 0.820051 K\n0.250000 0.870629 0.051100 K\n0.250000 0.417385 0.370728 Hg\n0.750000 0.114139 0.471220 Hg\n0.250000 0.885861 0.528780 Hg\n0.750000 0.582616 0.629272 Hg\n0.750000 0.688374 0.881989 S\n0.250000 0.311627 0.118011 S\n0.750000 0.276002 0.712568 Cl\n0.250000 0.723998 0.287432 Cl\n0.250000 0.588673 0.616892 Cl\n0.750000 0.980009 0.226265 Cl\n0.750000 0.833866 0.529117 Cl\n0.250000 0.019991 0.773735 Cl\n0.750000 0.411327 0.383109 Cl\n0.250000 0.166134 0.470884 Cl\n0.953890 0.636700 0.933819 O\n0.250000 0.149193 0.083412 O\n0.453890 0.363300 0.066181 O\n0.750000 0.850808 0.916588 O\n0.546111 0.636700 0.933819 O\n0.046110 0.363300 0.066181 O\n",
"nsites": 24,
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{
"id": "jvasp-57529",
"created_at": "2022-09-04T14:38:32.398998Z",
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"structure_string": "K2 Hg4 S2 Cl6 O6\n1.0\n5.753933 0.000000 -1.569377\n0.000000 6.836977 0.000000\n-0.032470 0.000000 11.213694\nK Hg S Cl O\n2 4 2 6 6\ndirect\n0.263670 0.703701 0.527340 K\n0.736329 0.203701 0.472659 K\n0.900366 0.836938 0.800733 Hg\n0.559539 0.732560 0.119078 Hg\n0.099633 0.336938 0.199267 Hg\n0.440461 0.232560 0.880922 Hg\n0.669030 0.654639 0.338061 S\n0.330970 0.154639 0.661939 S\n0.446766 0.751528 0.893531 Cl\n0.962671 0.119319 0.925342 Cl\n0.037328 0.619319 0.074657 Cl\n0.553234 0.251528 0.106468 Cl\n0.844079 0.546177 0.688159 Cl\n0.155921 0.046177 0.311840 Cl\n0.705788 0.833846 0.411575 O\n0.116365 0.035797 0.641871 O\n0.294212 0.333845 0.588425 O\n0.883634 0.535797 0.358129 O\n0.474494 0.535797 0.358129 O\n0.525505 0.035797 0.641870 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cl-Hg-K-O-S",
"density": 4.721767935361401,
"density_atomic": 0.04537279155294676,
"volume": 440.7928036929676,
"volume_molar": 13.272581549170495,
"formula_full": "K2 Hg4 S2 Cl6 O6",
"formula_reduced": "KHg2S(ClO)3",
"formula_anonymous": "ABC2D3E3",
"energy_above_hull": 0.5080019902500001,
"spacegroup": 36
},
{
"id": "jvasp-88151",
"created_at": "2022-09-04T14:37:51.722585Z",
"updated_at": "2022-09-04T14:37:51.722608Z",
"structure_string": "K2 La2 Si2 C8 N16\n1.0\n6.869264 0.000000 0.000000\n0.000000 7.447070 0.000000\n0.000000 0.000000 9.658755\nK La Si C N\n2 2 2 8 16\ndirect\n0.922390 0.000000 0.000000 K\n0.077609 0.500000 0.500000 K\n0.259364 0.000000 0.500000 La\n0.740635 0.500000 0.000000 La\n0.752573 0.000000 0.500000 Si\n0.247426 0.500000 0.000000 Si\n0.631973 0.170268 0.730313 C\n0.631973 0.829732 0.269687 C\n0.876933 0.216653 0.299761 C\n0.123067 0.283347 0.799761 C\n0.368027 0.329732 0.230313 C\n0.368027 0.670268 0.769687 C\n0.876933 0.783347 0.700239 C\n0.123067 0.716654 0.200239 C\n0.593310 0.102512 0.612756 N\n0.593310 0.897488 0.387243 N\n0.406690 0.397488 0.112757 N\n0.086560 0.359216 0.914574 N\n0.850252 0.709458 0.808103 N\n0.850252 0.290542 0.191897 N\n0.149747 0.209458 0.691896 N\n0.913439 0.140784 0.414574 N\n0.334745 0.732880 0.658349 N\n0.334745 0.267120 0.341651 N\n0.149747 0.790542 0.308103 N\n0.665254 0.767120 0.158349 N\n0.665254 0.232880 0.841651 N\n0.406690 0.602512 0.887243 N\n0.086560 0.640784 0.085426 N\n0.913439 0.859216 0.585425 N\n",
"nsites": 30,
"nelements": 5,
"elements": [
"K",
"La",
"Si",
"C",
"N"
],
"chemical_system": "C-K-La-N-Si",
"density": 2.4612948581682743,
"density_atomic": 0.0607161829661815,
"volume": 494.10220693072546,
"volume_molar": 9.918510133211589,
"formula_full": "K2 La2 Si2 C8 N16",
"formula_reduced": "KLaSi(CN2)4",
"formula_anonymous": "ABCD4E8",
"energy_above_hull": 5.714019173333333,
"spacegroup": 18
}
]
}