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{
"id": "jvasp-40126",
"created_at": "2022-09-04T14:37:16.771452Z",
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"structure_string": "Ba4 Nd8 S16\n1.0\n4.229451 -0.000000 0.000000\n-0.000000 11.983170 0.000000\n0.000000 0.000000 14.921184\nBa Nd S\n4 8 16\ndirect\n0.750000 0.259405 0.657318 Ba\n0.250000 0.240595 0.157318 Ba\n0.750000 0.759405 0.842682 Ba\n0.250000 0.740595 0.342682 Ba\n0.250000 0.435491 0.891108 Nd\n0.750000 0.064509 0.391108 Nd\n0.750000 0.564509 0.108892 Nd\n0.250000 0.935491 0.608892 Nd\n0.750000 0.099923 0.899763 Nd\n0.250000 0.900077 0.100237 Nd\n0.750000 0.599923 0.600237 Nd\n0.250000 0.400077 0.399763 Nd\n0.750000 0.777571 0.182636 S\n0.250000 0.937036 0.915253 S\n0.750000 0.562964 0.415253 S\n0.250000 0.222429 0.817364 S\n0.750000 0.277571 0.317364 S\n0.250000 0.722429 0.682636 S\n0.250000 0.145505 0.511118 S\n0.250000 0.500872 0.219016 S\n0.250000 0.645505 0.988882 S\n0.750000 0.854495 0.488882 S\n0.250000 0.000872 0.280984 S\n0.750000 0.499128 0.780984 S\n0.750000 0.062964 0.084747 S\n0.750000 -0.000872 0.719016 S\n0.750000 0.354495 0.011118 S\n0.250000 0.437036 0.584747 S\n",
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{
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"structure_string": "H16 N4 Cl4 O4\n1.0\n0.000000 6.851245 -0.012600\n6.007878 0.000000 0.000000\n0.000000 -3.975426 -6.501903\nH N Cl O\n16 4 4 4\ndirect\n0.260542 0.482766 0.319092 H\n0.076098 0.173765 0.131821 H\n0.923901 0.673765 0.368179 H\n0.076097 0.326235 0.631821 H\n0.214553 0.472337 0.861006 H\n0.785445 0.972337 0.638994 H\n0.785446 0.527663 0.138994 H\n0.214553 0.027663 0.361006 H\n0.923901 0.826235 0.868179 H\n0.628073 0.849742 0.728582 H\n0.628073 0.650259 0.228582 H\n0.371926 0.150259 0.271418 H\n0.260541 0.017234 0.819091 H\n0.739457 0.517234 0.680908 H\n0.739457 0.982766 0.180908 H\n0.371925 0.349742 0.771418 H\n0.223351 0.163544 0.278566 N\n0.776648 0.663545 0.221433 N\n0.776647 0.836456 0.721433 N\n0.223351 0.336456 0.778566 N\n0.739256 0.311052 0.891480 Cl\n0.260743 0.811052 0.608520 Cl\n0.260743 0.688948 0.108520 Cl\n0.739256 0.188948 0.391480 Cl\n0.762244 0.855558 0.106319 O\n0.237754 0.355558 0.393681 O\n0.762244 0.644442 0.606319 O\n0.237754 0.144442 0.893680 O\n",
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{
"id": "jvasp-122533",
"created_at": "2022-09-04T14:38:51.047151Z",
"updated_at": "2022-09-04T14:38:51.047176Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.032920 -0.000000 0.000000\n0.000000 6.630192 0.000000\n-0.000000 -0.000000 10.301114\nLi Fe Si O\n4 4 4 16\ndirect\n0.244900 0.003671 0.153452 Li\n0.744900 0.503670 0.346548 Li\n0.244900 0.496329 0.653452 Li\n0.744900 0.996329 0.846548 Li\n0.247486 0.504407 0.169348 Fe\n0.747486 0.004407 0.330652 Fe\n0.247486 0.995592 0.669348 Fe\n0.747486 0.495592 0.830651 Fe\n0.249279 0.739111 0.910226 Si\n0.749279 0.239111 0.589774 Si\n0.249279 0.760889 0.410226 Si\n0.749279 0.260889 0.089774 Si\n0.131990 0.945230 0.841754 O\n0.115869 0.544574 0.834605 O\n0.615869 0.044574 0.665394 O\n0.631990 0.445230 0.658245 O\n0.072630 0.232017 0.616058 O\n0.183700 0.762199 0.566003 O\n0.683700 0.237800 0.433996 O\n0.072630 0.267983 0.116058 O\n0.131990 0.554770 0.341754 O\n0.115869 0.955426 0.334605 O\n0.615869 0.455426 0.165395 O\n0.631990 0.054770 0.158246 O\n0.572630 0.732017 0.883942 O\n0.183700 0.737800 0.066003 O\n0.572630 0.767983 0.383942 O\n0.683700 0.262200 0.933996 O\n",
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{
"id": "jvasp-119004",
"created_at": "2022-09-04T14:38:51.039452Z",
"updated_at": "2022-09-04T14:38:51.039476Z",
"structure_string": "Li4 Fe3 Ni2 Sb3 O16\n1.0\n5.969305 -0.012818 0.065823\n2.980334 5.172076 0.065823\n0.019411 0.011190 9.419071\nLi Fe Ni Sb O\n4 3 2 3 16\ndirect\n0.660737 0.660738 0.142835 Li\n0.883078 0.883080 0.037624 Li\n0.986061 0.986063 0.493365 Li\n0.339297 0.339297 0.600292 Li\n0.837799 0.837801 0.780870 Fe\n0.172151 0.669170 0.283879 Fe\n0.669169 0.172151 0.283879 Fe\n0.674431 0.674433 0.499341 Ni\n0.347448 0.347449 0.012184 Ni\n0.173459 0.173459 0.277823 Sb\n0.341503 0.840642 0.790988 Sb\n0.840641 0.341504 0.790988 Sb\n0.173109 0.173109 0.902598 O\n0.151363 0.689172 0.894677 O\n0.340176 0.340177 0.390244 O\n0.504968 0.036003 0.158858 O\n0.036003 0.504968 0.158858 O\n0.840762 0.840764 0.382001 O\n0.970670 0.528877 0.664932 O\n0.519856 0.519858 0.664146 O\n0.835960 0.319044 0.393833 O\n0.000200 0.000200 0.179569 O\n0.002493 0.002493 0.680063 O\n0.679869 0.679870 0.904172 O\n0.481737 0.481738 0.170697 O\n0.319044 0.835961 0.393833 O\n0.528875 0.970671 0.664932 O\n0.689171 0.151363 0.894677 O\n",
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{
"id": "jvasp-122085",
"created_at": "2022-09-04T14:38:55.260981Z",
"updated_at": "2022-09-04T14:38:55.261011Z",
"structure_string": "Ni14 P14\n1.0\n12.442872 -0.003081 0.000000\n-11.001486 5.813121 0.000000\n0.000000 0.000000 4.936898\nNi P\n14 14\ndirect\n0.507263 0.383533 0.424969 Ni\n0.949531 0.949532 0.896212 Ni\n0.235646 0.647380 0.878494 Ni\n0.647379 0.235646 0.878494 Ni\n0.764354 0.352620 0.378494 Ni\n0.352620 0.764354 0.378494 Ni\n0.907475 0.205216 0.912510 Ni\n0.050468 0.050468 0.396212 Ni\n0.092525 0.794784 0.412510 Ni\n0.794784 0.092525 0.412510 Ni\n0.616467 0.492736 0.924969 Ni\n0.492736 0.616467 0.924969 Ni\n0.383532 0.507264 0.424969 Ni\n0.205215 0.907475 0.912510 Ni\n0.018418 0.595841 0.721973 P\n0.595841 0.018419 0.721973 P\n0.981581 0.404159 0.221972 P\n0.404159 0.981581 0.221972 P\n0.162687 0.452545 0.569218 P\n0.452545 0.162687 0.569218 P\n0.884313 0.746325 0.596401 P\n0.547454 0.837313 0.069218 P\n0.746324 0.884313 0.596401 P\n0.115687 0.253675 0.096401 P\n0.253675 0.115687 0.096401 P\n0.687705 0.687705 0.232962 P\n0.837313 0.547455 0.069218 P\n0.312295 0.312295 0.732962 P\n",
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{
"id": "jvasp-120457",
"created_at": "2022-09-04T14:38:50.798397Z",
"updated_at": "2022-09-04T14:38:50.798422Z",
"structure_string": "Na6 In2 P4 O16\n1.0\n5.494344 -0.000000 0.000000\n0.000000 7.029786 0.003408\n0.000000 0.002175 8.679242\nNa In P O\n6 2 4 16\ndirect\n0.750000 0.500013 0.749965 Na\n0.250000 0.499988 0.250035 Na\n0.750000 0.713777 0.439543 Na\n0.250000 0.286224 0.560457 Na\n0.750000 0.286327 0.060467 Na\n0.250000 0.713674 0.939533 Na\n0.750000 0.000011 0.750026 In\n0.250000 -0.000011 0.249974 In\n0.250000 0.223092 0.902729 P\n0.750000 0.776909 0.097271 P\n0.250000 0.776887 0.597281 P\n0.750000 0.223114 0.402719 P\n0.480149 0.224241 0.794096 O\n0.980148 0.775761 0.205904 O\n0.519851 0.775761 0.205904 O\n0.019851 0.224241 0.794096 O\n0.250000 0.040228 0.002434 O\n0.750000 0.959773 0.997567 O\n0.480153 0.775792 0.705910 O\n0.250000 0.959694 0.497514 O\n0.519846 0.224209 0.294090 O\n0.019847 0.775792 0.705910 O\n0.250000 0.599039 0.498363 O\n0.750000 0.400962 0.501637 O\n0.750000 0.599120 0.998284 O\n0.750000 0.040307 0.502487 O\n0.980153 0.224209 0.294090 O\n0.250000 0.400882 0.001716 O\n",
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{
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"structure_string": "Ho12 Te12 N4\n1.0\n11.903070 0.000000 0.000000\n-0.000000 7.614494 2.632119\n-0.000000 0.017394 8.619372\nHo Te N\n12 12 4\ndirect\n0.022216 0.601288 0.138528 Ho\n0.790242 0.767141 0.846378 Ho\n0.290242 0.232858 0.653622 Ho\n0.209758 0.232858 0.153622 Ho\n0.087534 0.841235 0.704795 Ho\n0.587534 0.158763 0.795206 Ho\n0.709758 0.767141 0.346378 Ho\n0.412466 0.841236 0.204795 Ho\n0.477784 0.601288 0.638528 Ho\n0.977784 0.398711 0.861472 Ho\n0.522216 0.398711 0.361472 Ho\n0.912466 0.158763 0.295206 Ho\n0.234393 0.508887 0.811613 Te\n0.191126 0.953440 0.983069 Te\n0.691126 0.046559 0.516931 Te\n0.808874 0.046559 0.016931 Te\n0.308874 0.953440 0.483069 Te\n0.734393 0.491112 0.688387 Te\n0.481340 0.226600 0.084529 Te\n0.265607 0.508887 0.311613 Te\n0.518660 0.773399 0.915471 Te\n0.018660 0.226599 0.584529 Te\n0.981340 0.773400 0.415471 Te\n0.765607 0.491112 0.188387 Te\n0.464854 0.325942 0.623531 N\n0.535146 0.674057 0.376469 N\n0.035146 0.325942 0.123532 N\n0.964854 0.674057 0.876469 N\n",
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{
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"created_at": "2022-09-04T14:38:50.983329Z",
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"structure_string": "Dy4 Al18 Ir6\n1.0\n7.535566 -0.006602 0.000000\n-3.711478 6.558181 0.000000\n-0.000000 -0.000000 9.496139\nDy Al Ir\n4 18 6\ndirect\n0.995638 0.671319 0.750000 Dy\n0.004362 0.328681 0.250000 Dy\n0.671319 0.995638 0.750000 Dy\n0.328681 0.004362 0.250000 Dy\n0.451653 0.660833 0.250000 Al\n0.548347 0.339167 0.750000 Al\n0.660833 0.451653 0.250000 Al\n0.339167 0.548347 0.750000 Al\n0.333393 0.333393 0.445480 Al\n0.666607 0.666607 0.554520 Al\n0.666607 0.666607 0.945481 Al\n0.333393 0.333393 0.054520 Al\n0.335221 0.001114 0.574427 Al\n0.664780 0.998886 0.074427 Al\n0.001114 0.335220 0.925574 Al\n0.335221 0.001114 0.925574 Al\n0.998886 0.664780 0.074427 Al\n0.998886 0.664780 0.425573 Al\n0.001114 0.335220 0.574427 Al\n0.870898 0.870898 0.250000 Al\n0.129102 0.129102 0.750000 Al\n0.664780 0.998886 0.425573 Al\n0.000000 0.000000 0.500000 Ir\n0.671790 0.328210 0.500000 Ir\n0.328210 0.671790 0.500000 Ir\n0.328210 0.671790 -0.000000 Ir\n0.671790 0.328210 -0.000000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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{
"id": "jvasp-119279",
"created_at": "2022-09-04T14:38:50.519522Z",
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"structure_string": "Li4 Fe6 Te2 O16\n1.0\n5.866439 -0.093361 -0.014109\n2.806306 4.996156 -1.610272\n-0.055061 0.105373 10.127893\nLi Fe Te O\n4 6 2 16\ndirect\n0.292636 0.404785 0.570654 Li\n0.795741 0.396512 0.071112 Li\n0.207293 0.595270 0.929347 Li\n0.704338 0.603423 0.428886 Li\n0.250054 0.999963 0.250000 Fe\n0.749951 0.000039 0.749997 Fe\n0.495778 -0.003839 0.002135 Fe\n0.750051 0.999957 0.249998 Fe\n0.249945 0.000061 0.750008 Fe\n0.004238 0.003818 0.497867 Fe\n0.749945 0.500036 0.749990 Te\n0.250048 0.499969 0.250006 Te\n0.095749 0.263577 0.635759 O\n0.356161 0.758671 0.366449 O\n0.857741 0.756153 0.865298 O\n0.896406 0.749754 0.359136 O\n0.404150 0.736495 0.864230 O\n0.603694 0.250174 0.140872 O\n0.143923 0.241275 0.133564 O\n0.595824 0.805390 0.145925 O\n0.352425 0.252249 0.365372 O\n0.868818 0.244246 0.862483 O\n0.904278 0.194531 0.354068 O\n0.424579 0.188334 0.859388 O\n0.631079 0.755836 0.637505 O\n0.075325 0.811745 0.640621 O\n0.642162 0.243911 0.634691 O\n0.147677 0.747674 0.134635 O\n",
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"structure_string": "Li4 Fe4 F20\n1.0\n4.899276 -0.000000 0.000000\n0.000000 7.371593 0.000000\n-0.000000 -0.000000 10.307715\nLi Fe F\n4 4 20\ndirect\n0.701041 0.250000 -0.000000 Li\n0.701041 0.250000 0.500000 Li\n0.298960 0.750000 -0.000000 Li\n0.298960 0.750000 0.500000 Li\n-0.000247 -0.000142 0.250000 Fe\n-0.000247 0.500142 0.750000 Fe\n0.000247 0.499857 0.250000 Fe\n0.000247 0.000142 0.750000 Fe\n0.843414 0.750182 0.750000 F\n0.761322 0.064219 0.627568 F\n0.761322 0.064219 0.872432 F\n0.760815 0.063983 0.372412 F\n0.761322 0.435781 0.372432 F\n0.760815 0.063983 0.127588 F\n0.843414 0.749817 0.250000 F\n0.761322 0.435781 0.127568 F\n0.156587 0.249817 0.250000 F\n0.238679 0.564219 0.627568 F\n0.238679 0.564219 0.872432 F\n0.238679 0.935781 0.372432 F\n0.760815 0.436017 0.627588 F\n0.238679 0.935781 0.127568 F\n0.239186 0.936017 0.872413 F\n0.239186 0.936017 0.627588 F\n0.239186 0.563983 0.372412 F\n0.239186 0.563983 0.127588 F\n0.156587 0.250183 0.750000 F\n0.760815 0.436017 0.872413 F\n",
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"energy_above_hull": 0.2215624160714284,
"spacegroup": 51
},
{
"id": "jvasp-119047",
"created_at": "2022-09-04T14:38:50.893507Z",
"updated_at": "2022-09-04T14:38:50.893540Z",
"structure_string": "Mg8 Si4 Se16\n1.0\n6.288293 -0.000000 0.000000\n0.000000 7.840880 0.000000\n-0.000000 -0.000000 13.425355\nMg Si Se\n8 4 16\ndirect\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.493358 0.750000 0.231000 Mg\n0.006642 0.750000 0.730999 Mg\n0.506642 0.250000 0.769000 Mg\n0.993357 0.250000 0.269000 Mg\n0.405799 0.250000 0.088770 Si\n0.094200 0.250000 0.588770 Si\n0.594200 0.750000 0.911229 Si\n0.905799 0.750000 0.411230 Si\n0.247194 0.019465 0.168017 Se\n0.252806 0.480535 0.668016 Se\n0.247194 0.480535 0.168017 Se\n0.252806 0.019465 0.668016 Se\n0.752806 0.980535 0.831983 Se\n0.747194 0.519465 0.331983 Se\n0.255222 0.250000 0.930927 Se\n0.232143 0.750000 0.907424 Se\n0.744777 0.750000 0.069073 Se\n0.755222 0.750000 0.569073 Se\n0.767857 0.250000 0.092576 Se\n0.732143 0.250000 0.592576 Se\n0.747194 0.980535 0.331983 Se\n0.267857 0.750000 0.407424 Se\n0.244777 0.250000 0.430927 Se\n0.752806 0.519465 0.831983 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Si",
"Se"
],
"chemical_system": "Mg-Se-Si",
"density": 3.938806748531331,
"density_atomic": 0.04229944571128859,
"volume": 661.9472082710424,
"volume_molar": 14.236925942490192,
"formula_full": "Mg8 Si4 Se16",
"formula_reduced": "Mg2SiSe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.9993185952380952,
"spacegroup": 62
},
{
"id": "jvasp-120458",
"created_at": "2022-09-04T14:38:50.894479Z",
"updated_at": "2022-09-04T14:38:50.894505Z",
"structure_string": "Sc12 Si12 Pt4\n1.0\n4.038989 -0.000000 0.000000\n0.000000 10.253170 0.000000\n-0.000000 0.000000 11.718808\nSc Si Pt\n12 12 4\ndirect\n0.250000 0.875689 0.020393 Sc\n0.750000 0.157762 0.698938 Sc\n0.750000 0.342238 0.198938 Sc\n0.250000 0.842238 0.301063 Sc\n0.750000 0.420154 0.900398 Sc\n0.750000 0.079846 0.400398 Sc\n0.250000 0.657762 0.801063 Sc\n0.250000 0.920154 0.599602 Sc\n0.750000 0.375689 0.479607 Sc\n0.750000 0.124311 0.979607 Sc\n0.250000 0.624311 0.520393 Sc\n0.250000 0.579846 0.099602 Sc\n0.750000 0.747809 0.655705 Si\n0.750000 0.686268 0.957164 Si\n0.750000 0.813732 0.457164 Si\n0.250000 0.313732 0.042836 Si\n0.250000 0.186268 0.542836 Si\n0.750000 0.752191 0.155705 Si\n0.250000 0.482420 0.324535 Si\n0.250000 0.247809 0.844295 Si\n0.750000 0.517580 0.675465 Si\n0.750000 0.982420 0.175465 Si\n0.250000 0.017580 0.824535 Si\n0.250000 0.252191 0.344295 Si\n0.750000 0.613501 0.322970 Pt\n0.250000 0.386499 0.677030 Pt\n0.250000 0.113501 0.177030 Pt\n0.750000 0.886499 0.822970 Pt\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sc",
"Si",
"Pt"
],
"chemical_system": "Pt-Sc-Si",
"density": 5.669092606914862,
"density_atomic": 0.05769574212541807,
"volume": 485.30444307543615,
"volume_molar": 10.437755955906013,
"formula_full": "Sc12 Si12 Pt4",
"formula_reduced": "Sc3Si3Pt",
"formula_anonymous": "AB3C3",
"energy_above_hull": 3.0927247071428567,
"spacegroup": 62
}
]
}