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{
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"results": [
{
"id": "jvasp-52835",
"created_at": "2022-09-04T14:36:33.972285Z",
"updated_at": "2022-09-04T14:36:33.972305Z",
"structure_string": "H8 C2 N10 Cl2\n1.0\n2.432705 5.453919 -0.169677\n-2.432705 5.453919 0.169677\n-0.271767 0.000000 9.588276\nH C N Cl\n8 2 10 2\ndirect\n0.323169 0.966435 0.054227 H\n0.033565 0.676831 0.554227 H\n0.522028 0.930014 0.910594 H\n0.069987 0.477972 0.410594 H\n0.819834 0.488159 0.803821 H\n0.511842 0.180166 0.303820 H\n0.754090 0.236516 0.820519 H\n0.763484 0.245910 0.320519 H\n0.517000 0.596883 0.940581 C\n0.403117 0.483000 0.440581 C\n0.576972 0.283318 0.350657 N\n0.716682 0.423029 0.850657 N\n0.140073 0.569010 0.465992 N\n0.430990 0.859928 0.965992 N\n0.210878 0.044530 0.623957 N\n0.403492 0.484073 0.007291 N\n0.338694 0.832505 0.566204 N\n0.167496 0.661306 0.066204 N\n0.515927 0.596508 0.507291 N\n0.955470 0.789122 0.123957 N\n0.834113 0.855109 0.746660 Cl\n0.144892 0.165887 0.246660 Cl\n",
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],
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{
"id": "jvasp-52832",
"created_at": "2022-09-04T14:36:35.889323Z",
"updated_at": "2022-09-04T14:36:35.889348Z",
"structure_string": "Na2 As2 H8 O10\n1.0\n0.000000 5.445667 0.020948\n7.131565 0.000000 0.000000\n0.000000 -0.272920 -5.917134\nNa As H O\n2 2 8 10\ndirect\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Na\n0.312990 0.250000 0.523611 As\n0.687011 0.750001 0.476388 As\n0.451923 0.750001 0.038172 H\n0.323099 0.750001 0.792246 H\n0.676902 0.250000 0.207753 H\n0.548078 0.250000 0.961827 H\n0.746304 0.438575 0.582783 H\n0.746304 0.061426 0.582783 H\n0.253696 0.561426 0.417216 H\n0.253696 0.938575 0.417216 H\n0.710974 0.250000 0.044134 O\n0.192864 0.433764 0.355494 O\n0.807136 0.933765 0.644505 O\n0.807136 0.566236 0.644505 O\n0.192864 0.066236 0.355494 O\n0.234613 0.250000 0.794194 O\n0.765388 0.750001 0.205805 O\n0.627167 0.250000 0.496663 O\n0.372833 0.750001 0.503337 O\n0.289026 0.750001 0.955865 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.0957530049894885,
"volume": 229.75780240437467,
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"formula_full": "Na2 As2 H8 O10",
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"formula_anonymous": "ABC4D5",
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"spacegroup": 11
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{
"id": "jvasp-52831",
"created_at": "2022-09-04T14:36:31.558602Z",
"updated_at": "2022-09-04T14:36:31.558630Z",
"structure_string": "Na2 H6 C4 O10\n1.0\n-5.719917 0.013985 0.016171\n2.216218 5.925045 0.004801\n-0.550811 -1.592369 -6.464231\nNa H C O\n2 6 4 10\ndirect\n0.759066 0.753786 0.972901 Na\n0.240935 0.246216 0.027099 Na\n0.232017 0.799742 0.766040 H\n0.767984 0.200260 0.233960 H\n0.254786 0.776300 -0.003117 H\n0.745214 0.223702 0.003118 H\n0.992726 0.743824 0.393426 H\n0.007274 0.256177 0.606574 H\n0.597780 0.277219 0.642329 C\n0.402221 0.722783 0.357671 C\n0.646995 0.742167 0.458782 C\n0.353006 0.257835 0.541218 C\n0.180639 0.843762 0.911139 O\n0.659596 0.756321 0.644616 O\n0.340404 0.243680 0.355384 O\n0.828655 0.735633 0.325486 O\n0.171346 0.264368 0.674514 O\n0.387083 0.667215 0.163246 O\n0.612917 0.332787 0.836755 O\n0.235233 0.761871 0.483177 O\n0.764767 0.238131 0.516823 O\n0.819362 0.156240 0.088861 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 219.23003063909994,
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"formula_full": "Na2 H6 C4 O10",
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},
{
"id": "jvasp-52829",
"created_at": "2022-09-04T14:36:22.222791Z",
"updated_at": "2022-09-04T14:36:22.222818Z",
"structure_string": "K8 Zn4 H16\n1.0\n5.776211 -0.000000 0.000000\n-0.000000 7.701555 0.000000\n0.000000 0.000000 10.175195\nK Zn H\n8 4 16\ndirect\n0.750000 0.340169 0.092854 K\n0.750000 0.840169 0.407147 K\n0.250000 0.659830 0.907147 K\n0.250000 0.159830 0.592854 K\n0.750000 0.015642 0.812853 K\n0.750000 0.515641 0.687148 K\n0.250000 0.984358 0.187148 K\n0.250000 0.484358 0.312852 K\n0.250000 0.236692 0.918685 Zn\n0.250000 0.736692 0.581316 Zn\n0.750000 0.763307 0.081316 Zn\n0.750000 0.263308 0.418685 Zn\n0.750000 0.192553 0.574406 H\n0.750000 0.692553 0.925595 H\n0.250000 0.021501 0.910167 H\n0.250000 0.521501 0.589834 H\n0.750000 0.978498 0.089834 H\n0.750000 0.478498 0.410166 H\n0.985081 0.683642 0.154146 H\n0.514919 0.683642 0.154146 H\n0.485081 0.316358 0.845855 H\n0.014919 0.816357 0.654146 H\n0.014919 0.316358 0.845855 H\n0.485081 0.816357 0.654146 H\n0.250000 0.307447 0.074405 H\n0.985081 0.183642 0.345855 H\n0.514919 0.183642 0.345855 H\n0.250000 0.807446 0.425595 H\n",
"nsites": 28,
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],
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{
"id": "jvasp-52825",
"created_at": "2022-09-04T14:36:13.762685Z",
"updated_at": "2022-09-04T14:36:13.762716Z",
"structure_string": "Rb3 H3 Se3 O12\n1.0\n-4.631904 0.003311 0.003781\n-0.077088 -7.516054 -0.003675\n2.228007 3.732364 9.636576\nRb H Se O\n3 3 3 12\ndirect\n0.997883 0.492660 0.000268 Rb\n0.427913 0.919944 0.670295 Rb\n0.570698 0.251099 0.328702 Rb\n0.457083 0.873156 0.008111 H\n0.852890 0.554277 0.685036 H\n0.147236 0.870641 0.316379 H\n0.989522 0.001218 0.997150 Se\n0.295312 0.407016 0.665143 Se\n0.706943 0.742462 0.334527 Se\n0.929833 0.848872 0.260355 O\n0.070532 0.588447 0.740264 O\n0.918456 0.691763 0.461423 O\n0.085079 0.231694 0.537813 O\n0.475646 0.908672 0.393667 O\n0.290593 0.891350 0.064303 O\n0.945629 0.187608 0.131101 O\n0.065671 0.060863 0.871439 O\n0.468027 0.346506 0.795222 O\n0.706295 0.834714 0.935652 O\n0.524728 0.513551 0.606590 O\n0.536121 0.553897 0.203775 O\n",
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],
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"density_atomic": 0.06259586468737265,
"volume": 335.48542072039294,
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"formula_full": "Rb3 H3 Se3 O12",
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{
"id": "jvasp-52824",
"created_at": "2022-09-04T14:36:04.528020Z",
"updated_at": "2022-09-04T14:36:04.528043Z",
"structure_string": "Sc1 F3\n1.0\n2.620919 2.335458 2.346704\n-1.480987 2.830280 2.833342\n-1.315594 -3.436029 1.089813\nSc F\n1 3\ndirect\n-0.010999 0.000000 -0.021998 Sc\n0.397628 0.161363 0.451602 F\n0.053974 0.838636 0.451603 F\n0.559395 0.500000 0.118791 F\n",
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},
{
"id": "jvasp-52817",
"created_at": "2022-09-04T14:36:12.927248Z",
"updated_at": "2022-09-04T14:36:12.927271Z",
"structure_string": "Li1 Al3 Si9 N14 O2\n1.0\n5.709014 -0.000850 -0.003979\n0.016098 7.880025 0.002539\n0.026794 3.904131 6.858375\nLi Al Si N O\n1 3 9 14 2\ndirect\n0.285365 0.333040 0.338636 Li\n0.542050 0.754798 0.166264 Al\n0.842942 0.424011 0.496611 Al\n0.340417 0.575750 0.909247 Al\n0.050688 0.250552 0.921974 Si\n0.331845 0.512185 0.570929 Si\n0.039848 0.915922 0.832491 Si\n0.342055 0.910514 0.514322 Si\n0.540092 0.093526 0.741285 Si\n0.840324 0.083186 0.428631 Si\n0.543086 0.171070 0.082174 Si\n0.851809 0.482505 0.080528 Si\n0.051051 0.832354 0.252880 Si\n0.799132 0.013356 0.676569 N\n0.291845 0.309285 0.019327 N\n0.053332 0.663227 0.954237 N\n0.073010 0.387276 0.672106 N\n0.414995 0.669299 0.653022 N\n0.297785 0.991462 0.685361 N\n0.280218 0.668711 0.320515 N\n0.795690 0.316745 0.000614 N\n0.563741 0.053185 0.342951 N\n0.540924 0.344659 0.587930 N\n0.544149 0.014452 0.987829 N\n0.918543 0.331579 0.324862 N\n0.041931 0.997289 0.003829 N\n0.065429 0.947957 0.393975 N\n0.580750 0.595211 0.059563 O\n0.805741 0.690238 0.314663 O\n",
"nsites": 29,
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"elements": [
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],
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"density": 3.061523048029216,
"density_atomic": 0.09400842318179208,
"volume": 308.48299565582795,
"volume_molar": 6.405958696227119,
"formula_full": "Li1 Al3 Si9 N14 O2",
"formula_reduced": "LiAl3Si9(N7O)2",
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{
"id": "jvasp-52816",
"created_at": "2022-09-04T14:35:58.539410Z",
"updated_at": "2022-09-04T14:35:58.539435Z",
"structure_string": "Nd3 Al3 Si3 N2 O12\n1.0\n8.123489 0.000000 0.000000\n-4.061744 6.832431 -0.072114\n0.000000 -0.037275 4.922671\nNd Al Si N O\n3 3 3 2 12\ndirect\n0.988293 0.408704 0.005463 Nd\n0.579590 0.591297 0.994537 Nd\n0.416388 0.000000 0.000000 Nd\n0.013429 0.777748 0.525401 Al\n0.002408 0.000000 0.000000 Al\n0.235682 0.222253 0.474599 Al\n0.333809 0.662478 0.541512 Si\n0.671332 0.337523 0.458488 Si\n0.738879 0.000000 0.500000 Si\n0.540443 0.839615 0.685207 N\n0.700828 0.160385 0.314794 N\n0.658222 0.335915 0.791930 O\n0.870476 0.764892 0.803736 O\n0.787728 0.878227 0.264688 O\n0.473317 0.316984 0.321702 O\n0.208451 0.066690 0.748582 O\n0.141761 0.933310 0.251418 O\n0.322307 0.664086 0.208070 O\n0.105584 0.235108 0.196264 O\n0.156334 0.683017 0.678298 O\n0.846397 0.547546 0.336319 O\n0.298850 0.452454 0.663682 O\n0.909501 0.121774 0.735313 O\n",
"nsites": 23,
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"elements": [
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"density": 4.97144963192059,
"density_atomic": 0.08418677716434818,
"volume": 273.2020487623578,
"volume_molar": 7.15330953724914,
"formula_full": "Nd3 Al3 Si3 N2 O12",
"formula_reduced": "Nd3Al3Si3(NO6)2",
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{
"id": "jvasp-52810",
"created_at": "2022-09-04T14:35:45.976240Z",
"updated_at": "2022-09-04T14:35:45.976274Z",
"structure_string": "K1 Mn4 O8\n1.0\n4.573443 -0.111721 0.116798\n2.109785 4.850767 0.074347\n0.892841 0.112165 6.835543\nK Mn O\n1 4 8\ndirect\n0.868273 0.432131 0.425243 K\n0.041580 0.888888 0.865009 Mn\n0.503355 0.974594 0.678592 Mn\n0.752943 0.405255 0.973328 Mn\n0.478986 0.041842 0.164873 Mn\n0.082604 0.074332 0.101672 O\n0.479197 -0.029471 0.423476 O\n0.462843 0.399199 0.188198 O\n0.088619 0.217809 0.746898 O\n0.935147 0.815050 0.639184 O\n0.601284 0.126123 0.895994 O\n0.847568 0.682542 0.057859 O\n0.471048 0.663620 0.808229 O\n",
"nsites": 13,
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],
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"density": 4.205881032209802,
"density_atomic": 0.08511644717318498,
"volume": 152.73193879379295,
"volume_molar": 7.075178722799429,
"formula_full": "K1 Mn4 O8",
"formula_reduced": "KMn4O8",
"formula_anonymous": "AB4C8",
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"spacegroup": 1
},
{
"id": "jvasp-5281",
"created_at": "2022-09-04T14:35:42.952146Z",
"updated_at": "2022-09-04T14:35:42.952162Z",
"structure_string": "Si4 H16\n1.0\n0.000000 7.393492 0.065426\n4.740377 0.000000 0.000000\n0.000000 -1.824042 -7.267587\nSi H\n4 16\ndirect\n0.248508 0.063323 0.846100 Si\n0.751492 0.563323 0.653900 Si\n0.751492 0.936678 0.153899 Si\n0.248508 0.436677 0.346100 Si\n0.589230 0.089986 0.193884 H\n0.410769 0.589986 0.306116 H\n0.300602 0.365469 0.888371 H\n0.699399 0.865469 0.611630 H\n0.699398 0.634532 0.111629 H\n0.300601 0.134532 0.388370 H\n0.085285 0.046200 0.681317 H\n0.914715 0.953800 0.318683 H\n0.589231 0.410015 0.693884 H\n0.085285 0.453800 0.181317 H\n0.198136 0.568988 0.508162 H\n0.801864 0.068987 0.991838 H\n0.801864 0.431013 0.491838 H\n0.198136 0.931013 0.008162 H\n0.914715 0.546201 0.818683 H\n0.410770 0.910015 0.806116 H\n",
"nsites": 20,
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"elements": [
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"density": 0.8393836025485371,
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"volume": 254.14823344284048,
"volume_molar": 7.652582178490624,
"formula_full": "Si4 H16",
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"formula_anonymous": "AB4",
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"spacegroup": 14
},
{
"id": "jvasp-52803",
"created_at": "2022-09-04T14:36:15.259714Z",
"updated_at": "2022-09-04T14:36:15.259738Z",
"structure_string": "Na1 Ca1 Fe2 Si4 O12\n1.0\n5.150350 0.141722 1.228950\n1.030649 6.518486 0.633616\n-0.222107 0.085997 6.625530\nNa Ca Fe Si O\n1 1 2 4 12\ndirect\n0.250000 0.700300 0.299701 Na\n0.750000 0.304243 0.695758 Ca\n0.249999 0.087813 0.912187 Fe\n0.750000 0.900674 0.099327 Fe\n0.268815 0.196498 0.381480 Si\n0.231184 0.618521 0.803503 Si\n0.764948 0.382960 0.195789 Si\n0.735052 0.804212 0.617041 Si\n0.648705 0.972412 0.793769 O\n0.851294 0.206231 0.027588 O\n0.684628 0.615465 0.103195 O\n0.501202 0.663634 0.634790 O\n0.505329 0.332425 0.373006 O\n0.179493 0.110982 0.617302 O\n0.142350 0.798365 0.966437 O\n0.357649 0.033564 0.201635 O\n0.815372 0.896806 0.384536 O\n-0.005329 0.626995 0.667576 O\n0.320506 0.382698 0.889019 O\n0.998798 0.365210 0.336367 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.5666120449161407,
"density_atomic": 0.08966384016557795,
"volume": 223.05535835925554,
"volume_molar": 6.7163538265583975,
"formula_full": "Na1 Ca1 Fe2 Si4 O12",
"formula_reduced": "NaCaFe2(SiO3)4",
"formula_anonymous": "ABC2D4E12",
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"spacegroup": 5
},
{
"id": "jvasp-52797",
"created_at": "2022-09-04T14:36:03.734929Z",
"updated_at": "2022-09-04T14:36:03.734958Z",
"structure_string": "Li4 Mo2 O6\n1.0\n4.968185 -0.052724 -0.090047\n0.773105 5.172585 -0.041956\n2.369631 1.295441 4.167810\nLi Mo O\n4 2 6\ndirect\n0.972886 0.986750 0.026309 Li\n0.360384 0.013251 0.307055 Li\n0.666673 0.000005 0.666655 Li\n0.666675 0.500001 0.166664 Li\n0.025656 0.497823 0.523401 Mo\n0.307695 0.502176 0.809928 Mo\n0.312088 0.728054 0.101603 O\n0.021260 0.271949 0.231728 O\n0.660625 0.726045 0.441402 O\n0.343611 0.233591 0.579139 O\n-0.010263 0.766410 0.754181 O\n0.672723 0.273954 0.891925 O\n",
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"elements": [
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"volume_molar": 5.4482592087557435,
"formula_full": "Li4 Mo2 O6",
"formula_reduced": "Li2MoO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.3298110666666663,
"spacegroup": 2
}
]
}