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{
"id": "jvasp-89538",
"created_at": "2022-09-04T14:36:02.030186Z",
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"structure_string": "Hg2 H16 C4 Br6 N2\n1.0\n6.400658 0.000000 0.000000\n0.000000 6.729570 -0.780066\n0.000000 0.073447 10.163604\nHg H C Br N\n2 16 4 6 2\ndirect\n0.750000 0.570962 0.138210 Hg\n0.250000 0.429039 0.861789 Hg\n0.616984 0.979128 0.826122 H\n0.889523 0.155558 0.610161 H\n0.116984 0.020872 0.173877 H\n0.610477 0.155558 0.610161 H\n0.250000 0.232933 0.170780 H\n0.611076 0.780584 0.612687 H\n0.388925 0.219416 0.387312 H\n0.250000 0.964209 0.527552 H\n0.750000 0.767067 0.829219 H\n0.750000 0.035791 0.472447 H\n0.888925 0.780584 0.612687 H\n0.383016 0.020872 0.173877 H\n0.883016 0.979128 0.826122 H\n0.110477 0.844442 0.389838 H\n0.389523 0.844442 0.389838 H\n0.111075 0.219416 0.387312 H\n0.750000 0.065843 0.581095 C\n0.250000 0.934157 0.418905 C\n0.250000 0.129584 0.358706 C\n0.750000 0.870417 0.641293 C\n0.750000 0.432509 0.886648 Br\n0.750000 0.971109 0.131153 Br\n0.250000 0.567492 0.113351 Br\n0.750000 0.480005 0.372121 Br\n0.250000 0.519995 0.627878 Br\n0.250000 0.028891 0.868846 Br\n0.250000 0.097211 0.210075 N\n0.750000 0.902790 0.789924 N\n",
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{
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"structure_string": "H8 S8 N12 O2\n1.0\n8.497819 3.106999 -2.489593\n-8.497819 3.106999 2.489593\n-0.186416 0.000000 7.022322\nH S N O\n8 8 12 2\ndirect\n0.794436 0.205565 0.084619 H\n0.205565 0.794436 0.915380 H\n0.001417 0.266018 0.255592 H\n0.733982 0.998584 0.255592 H\n0.998583 0.733983 0.744408 H\n0.266018 0.001417 0.744408 H\n0.886121 0.113880 0.060927 H\n0.113879 0.886121 0.939072 H\n0.319884 0.680117 0.460939 S\n0.670367 0.769416 0.708833 S\n0.230585 0.329633 0.708833 S\n0.680116 0.319884 0.539061 S\n0.769415 0.670367 0.291166 S\n0.353013 0.646988 0.868239 S\n0.646988 0.353013 0.131760 S\n0.329633 0.230585 0.291166 S\n0.145506 0.854495 0.838359 N\n0.854494 0.145506 0.161641 N\n0.285671 0.714329 0.656494 N\n0.714329 0.285671 0.343506 N\n0.588705 0.820043 0.491799 N\n0.179958 0.411296 0.491799 N\n0.820043 0.588705 0.508201 N\n0.616600 0.796496 0.891055 N\n0.203505 0.383400 0.891055 N\n0.383400 0.203505 0.108945 N\n0.796496 0.616600 0.108945 N\n0.411295 0.179958 0.508201 N\n0.684163 0.315837 0.974162 O\n0.315837 0.684164 0.025838 O\n",
"nsites": 30,
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"formula_full": "H8 S8 N12 O2",
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{
"id": "jvasp-97383",
"created_at": "2022-09-04T14:35:55.253892Z",
"updated_at": "2022-09-04T14:35:55.253918Z",
"structure_string": "Ba6 Ir6 O18\n1.0\n5.773806 0.010566 -0.079714\n-2.868772 5.010698 -0.079714\n-0.028128 -0.048618 14.601136\nBa Ir O\n6 6 18\ndirect\n0.655668 0.324239 0.404100 Ba\n0.675763 0.344333 0.095901 Ba\n0.344333 0.675762 0.595901 Ba\n0.324239 0.655667 0.904100 Ba\n0.002552 0.997449 0.250000 Ba\n0.997449 0.002552 0.750001 Ba\n0.675759 0.345168 0.653475 Ir\n0.324242 0.654833 0.346526 Ir\n0.345168 0.675759 0.153475 Ir\n-0.000000 -0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.654833 0.324242 0.846526 Ir\n0.040159 0.512351 0.241948 O\n0.487651 0.959842 0.258053 O\n0.959843 0.487650 0.758053 O\n0.110158 0.291776 0.407483 O\n0.513247 0.486754 0.750000 O\n0.814958 0.620797 0.946478 O\n0.379204 0.185043 0.553523 O\n0.185044 0.379204 0.053523 O\n0.620797 0.814958 0.446477 O\n0.899460 0.199936 0.592858 O\n0.800065 0.100542 0.907143 O\n0.100542 0.800065 0.407143 O\n0.199936 0.899459 0.092858 O\n0.291776 0.110158 0.907483 O\n0.889843 0.708224 0.592518 O\n0.708225 0.889843 0.092518 O\n0.486754 0.513247 0.250000 O\n0.512351 0.040159 0.741948 O\n",
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{
"id": "jvasp-95707",
"created_at": "2022-09-04T14:36:05.660261Z",
"updated_at": "2022-09-04T14:36:05.660285Z",
"structure_string": "Ba6 Sc2 C2 O6 F14\n1.0\n5.967742 0.000000 0.000000\n0.000000 8.821309 -1.417709\n-0.000000 -0.040618 8.934413\nBa Sc C O F\n6 2 2 6 14\ndirect\n0.250000 0.844246 0.602393 Ba\n0.750000 0.602394 0.844246 Ba\n0.250000 0.397606 0.155754 Ba\n0.750000 0.094312 0.905688 Ba\n0.250000 0.905688 0.094312 Ba\n0.750000 0.155754 0.397606 Ba\n0.250000 0.268261 0.731739 Sc\n0.750000 0.731739 0.268261 Sc\n0.250000 0.461610 0.538389 C\n0.750000 0.538390 0.461610 C\n0.750000 0.493306 0.314351 O\n0.250000 0.314352 0.493306 O\n0.750000 0.444918 0.555081 O\n0.750000 0.685648 0.506693 O\n0.250000 0.555082 0.444918 O\n0.250000 0.506694 0.685648 O\n0.000000 0.160870 0.160870 F\n0.000000 0.839130 0.839130 F\n0.996948 0.884126 0.358371 F\n0.003052 0.115874 0.641629 F\n0.496948 0.358371 0.884126 F\n0.003052 0.358371 0.884126 F\n0.503052 0.641629 0.115874 F\n0.500000 0.839130 0.839130 F\n0.750000 0.885638 0.114362 F\n0.250000 0.114362 0.885637 F\n0.500000 0.160870 0.160870 F\n0.996948 0.641629 0.115874 F\n0.496948 0.115874 0.641629 F\n0.503052 0.884126 0.358371 F\n",
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{
"id": "jvasp-88165",
"created_at": "2022-09-04T14:36:02.074773Z",
"updated_at": "2022-09-04T14:36:02.074798Z",
"structure_string": "Mg2 B24 C4\n1.0\n5.132388 -0.000000 2.281022\n2.025468 6.170701 2.357167\n0.002400 -0.000584 6.909145\nMg B C\n2 24 4\ndirect\n0.250000 0.111836 0.388164 Mg\n0.750001 0.888165 0.611836 Mg\n0.175252 0.137046 0.033051 B\n0.832885 0.146682 0.187550 B\n0.097180 0.903897 0.224760 B\n0.332885 0.687550 0.646682 B\n0.906355 0.275133 0.912158 B\n0.774164 0.903897 0.224760 B\n0.225836 0.096104 0.775240 B\n0.597180 0.724760 0.403897 B\n0.154652 0.533052 0.637047 B\n0.402820 0.275240 0.596103 B\n0.093646 0.724868 0.087842 B\n0.824749 0.862954 0.966949 B\n0.725837 0.275240 0.596103 B\n0.667116 0.312450 0.353319 B\n0.324749 0.466949 0.362954 B\n0.406355 0.412158 0.775133 B\n0.274164 0.724760 0.403897 B\n0.345348 0.862954 0.966949 B\n0.845349 0.466949 0.362954 B\n0.654652 0.137046 0.033051 B\n0.902821 0.096104 0.775240 B\n0.593646 0.587842 0.224868 B\n0.675252 0.533052 0.637047 B\n0.167116 0.853319 0.812451 B\n0.838282 0.532893 0.790544 C\n0.661719 0.709457 0.967108 C\n0.161718 0.467107 0.209456 C\n0.338282 0.290544 0.032893 C\n",
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{
"id": "jvasp-97634",
"created_at": "2022-09-04T14:35:58.668005Z",
"updated_at": "2022-09-04T14:35:58.668054Z",
"structure_string": "Ta2 P8 S10 Cl10\n1.0\n6.274399 -0.057617 -1.518116\n-3.319035 9.414212 -1.309117\n0.002158 0.055605 12.720143\nTa P S Cl\n2 8 10 10\ndirect\n0.384738 0.262125 0.149340 Ta\n0.615262 0.737874 0.850659 Ta\n0.073287 0.420856 0.690871 P\n0.956529 0.896834 0.254914 P\n0.926712 0.579143 0.309128 P\n0.751415 0.683212 0.411532 P\n0.043470 0.103165 0.745085 P\n0.120366 0.816259 0.512522 P\n0.248584 0.316787 0.588467 P\n0.879633 0.183740 0.487477 P\n0.659115 0.816430 0.311516 S\n0.989385 0.697819 0.187523 S\n0.214211 0.636073 0.447255 S\n0.830310 0.369608 0.246156 S\n0.010615 0.302180 0.812476 S\n0.785788 0.363926 0.552744 S\n0.207231 0.971533 0.413960 S\n0.169689 0.630391 0.753843 S\n0.340885 0.183569 0.688483 S\n0.792768 0.028466 0.586039 S\n0.521924 0.785556 0.014387 Cl\n0.478075 0.214443 -0.014388 Cl\n0.386440 0.487596 0.124423 Cl\n0.613560 0.512403 0.875576 Cl\n0.458007 0.056639 0.195143 Cl\n0.651056 0.683033 0.669134 Cl\n0.541992 0.943360 0.804856 Cl\n0.999261 0.845657 0.928846 Cl\n0.000738 0.154342 0.071153 Cl\n0.348944 0.316966 0.330865 Cl\n",
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{
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"created_at": "2022-09-04T14:35:54.924143Z",
"updated_at": "2022-09-04T14:35:54.924174Z",
"structure_string": "H16 Pt2 O12\n1.0\n4.064714 3.653195 -0.267013\n-4.064714 3.653195 0.267013\n-0.013748 0.000000 7.406673\nH Pt O\n16 2 12\ndirect\n0.136777 0.618788 0.847283 H\n0.971213 0.949018 0.484743 H\n0.157278 0.157049 0.712284 H\n0.050980 0.028786 0.984743 H\n0.406071 0.762246 0.601717 H\n0.541582 0.473819 0.008399 H\n0.526179 0.458417 0.508399 H\n0.237753 0.593927 0.101717 H\n0.842949 0.842721 0.212284 H\n0.516608 0.139515 0.338645 H\n0.111012 0.254194 0.252693 H\n0.805940 0.377765 0.111171 H\n0.745804 0.888987 0.752693 H\n0.622233 0.194059 0.611171 H\n0.860484 0.483391 0.838644 H\n0.381211 0.863222 0.347283 H\n0.006339 0.496290 0.506127 Pt\n0.503709 -0.006339 0.006127 Pt\n0.143960 0.174601 0.575115 O\n0.188505 0.139485 0.927048 O\n0.354364 0.656819 0.496284 O\n0.674283 0.349005 0.005715 O\n0.650994 0.325716 0.505715 O\n0.590219 0.965869 0.747342 O\n0.398610 0.025034 0.266365 O\n0.034130 0.409780 0.247343 O\n0.974965 0.601389 0.766365 O\n0.825398 0.856039 0.075115 O\n0.343180 0.645635 0.996284 O\n0.860514 0.811494 0.427049 O\n",
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{
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"created_at": "2022-09-04T14:35:58.992358Z",
"updated_at": "2022-09-04T14:35:58.992367Z",
"structure_string": "Al10 B2 O18\n1.0\n2.863956 -7.559656 0.000000\n2.863956 7.559656 0.000000\n0.000000 0.000000 7.760958\nAl B O\n10 2 18\ndirect\n0.632508 0.864105 0.666988 Al\n0.702942 0.297060 0.832840 Al\n0.443863 0.556139 0.982672 Al\n0.556139 0.443863 0.482672 Al\n0.255269 0.744733 0.980718 Al\n0.297060 0.702942 0.332840 Al\n0.135897 0.367494 0.666988 Al\n0.864105 0.632508 0.166988 Al\n0.367494 0.135897 0.166988 Al\n0.744733 0.255269 0.480718 Al\n0.984470 0.015532 0.945073 B\n0.015532 0.984470 0.445073 B\n0.046032 0.953970 0.073634 O\n0.257747 0.162186 0.380762 O\n0.742255 0.837816 0.880762 O\n0.191008 0.808993 0.231335 O\n0.808993 0.191008 0.731336 O\n0.351852 0.648150 0.128639 O\n0.648150 0.351852 0.628639 O\n0.953970 0.046032 0.573634 O\n0.553332 0.932810 0.466222 O\n0.545458 0.454543 0.094726 O\n0.067192 0.446669 0.466222 O\n0.932810 0.553332 0.966222 O\n0.446669 0.067192 0.966222 O\n0.837816 0.742255 0.380762 O\n0.330417 0.669584 0.797616 O\n0.669584 0.330417 0.297616 O\n0.454543 0.545458 0.594727 O\n0.162186 0.257747 0.880762 O\n",
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{
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"updated_at": "2022-09-04T14:35:59.484206Z",
"structure_string": "Ba3 Ca3 C6 O18\n1.0\n8.747254 0.000000 -0.000000\n-4.373627 7.575344 0.000000\n-0.000000 0.000000 6.115398\nBa Ca C O\n3 3 6 18\ndirect\n-0.000000 0.687587 0.000000 Ba\n0.687587 -0.000000 0.000000 Ba\n0.312413 0.312413 0.000000 Ba\n0.361171 -0.000000 0.500000 Ca\n0.638828 0.638828 0.500000 Ca\n-0.000000 0.361171 0.500000 Ca\n0.333332 0.666667 0.356608 C\n0.333332 0.666667 0.818229 C\n0.666667 0.333333 0.181771 C\n0.000000 0.000000 0.266671 C\n0.666667 0.333333 0.643392 C\n0.000000 0.000000 0.733329 C\n0.653992 0.475148 0.179216 O\n0.513600 0.323558 0.639228 O\n0.145647 0.995203 0.740008 O\n0.178845 0.524852 0.820784 O\n0.346007 0.821154 0.820784 O\n0.676442 0.190042 0.639228 O\n0.323557 0.513600 0.360772 O\n0.854351 0.849556 0.259992 O\n0.821154 0.346007 0.179216 O\n0.809957 0.486399 0.639228 O\n0.150443 0.004796 0.259992 O\n0.849556 0.854352 0.740008 O\n0.190042 0.676442 0.360772 O\n0.524852 0.178846 0.179216 O\n0.995203 0.145648 0.259992 O\n0.004796 0.150443 0.740008 O\n0.475147 0.653993 0.820784 O\n0.486399 0.809957 0.360772 O\n",
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{
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"created_at": "2022-09-04T14:36:07.513679Z",
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"structure_string": "Mg2 Ti4 P4 O20\n1.0\n7.406678 -0.059884 0.000000\n-3.749494 6.435233 0.000000\n0.000000 0.000000 7.421734\nMg Ti P O\n2 4 4 20\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500001 0.500000 0.500000 Mg\n0.024666 0.292066 0.722330 Ti\n0.975335 0.707935 0.277669 Ti\n0.524667 0.792066 0.777669 Ti\n0.475334 0.207934 0.222331 Ti\n0.750266 0.994368 0.376472 P\n0.250266 0.494368 0.123527 P\n0.249735 0.005632 0.623527 P\n0.749735 0.505633 0.876472 P\n0.097749 0.313961 0.998006 O\n0.369548 0.927265 0.736681 O\n0.902252 0.686039 0.001994 O\n0.228678 -0.003154 0.161322 O\n0.869548 0.427266 0.763318 O\n0.919241 0.176899 0.489710 O\n0.728678 0.496846 0.338677 O\n0.580760 0.323102 0.989709 O\n0.771323 0.003155 0.838677 O\n0.630453 0.072735 0.263318 O\n0.597749 0.813961 0.501993 O\n0.852943 0.911619 0.246412 O\n0.402252 0.186039 0.498006 O\n0.352942 0.411619 0.253588 O\n0.080760 0.823101 0.510290 O\n0.147058 0.088381 0.753588 O\n0.647059 0.588381 0.746411 O\n0.130453 0.572734 0.236682 O\n0.271323 0.503154 0.661322 O\n0.419241 0.676899 0.010290 O\n",
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"elements": [
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],
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"density_atomic": 0.08520770005961985,
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"volume_molar": 7.067601585051945,
"formula_full": "Mg2 Ti4 P4 O20",
"formula_reduced": "MgTi2(PO5)2",
"formula_anonymous": "AB2C2D10",
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{
"id": "jvasp-91429",
"created_at": "2022-09-04T14:36:04.712814Z",
"updated_at": "2022-09-04T14:36:04.712840Z",
"structure_string": "Na4 Sn2 C8 O16\n1.0\n5.467370 -0.000002 1.198625\n2.670525 5.208524 0.887364\n-0.009127 -0.148499 13.109832\nNa Sn C O\n4 2 8 16\ndirect\n0.826959 0.326886 0.051416 Na\n0.173040 0.673113 0.948585 Na\n0.205258 0.173114 0.448583 Na\n0.794741 0.826886 0.551417 Na\n0.853497 0.750004 0.250001 Sn\n0.146502 0.249995 0.749999 Sn\n0.600155 0.081868 0.888974 C\n0.399844 0.918132 0.111026 C\n0.686843 0.318922 0.364719 C\n0.571005 0.418127 0.611028 C\n0.629517 0.818914 0.864717 C\n0.370482 0.181085 0.135283 C\n0.313156 0.681078 0.635281 C\n0.428994 0.581872 0.388973 C\n0.601959 0.716252 0.140725 O\n0.333022 0.880475 0.598049 O\n0.902782 0.326003 0.312214 O\n0.097217 0.673996 0.687786 O\n0.458923 0.783754 0.359268 O\n0.232590 0.919404 0.060560 O\n0.767409 0.080595 0.939440 O\n0.541000 0.174002 0.187789 O\n0.811550 0.619517 0.901948 O\n0.398040 0.283747 0.859275 O\n0.459000 0.825997 0.812211 O\n0.212547 0.580600 0.439439 O\n0.188449 0.380483 0.098053 O\n0.666978 0.119524 0.401951 O\n0.541076 0.216246 0.640732 O\n0.787452 0.419399 0.560562 O\n",
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],
"chemical_system": "C-Na-O-Sn",
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"density_atomic": 0.08029335949424114,
"volume": 373.62990151323385,
"volume_molar": 7.500172863525437,
"formula_full": "Na4 Sn2 C8 O16",
"formula_reduced": "Na2Sn(CO2)4",
"formula_anonymous": "AB2C4D8",
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},
{
"id": "jvasp-91342",
"created_at": "2022-09-04T14:36:01.278543Z",
"updated_at": "2022-09-04T14:36:01.278569Z",
"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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"elements": [
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],
"chemical_system": "Br-Mo-S",
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"formula_full": "Mo12 S6 Br12",
"formula_reduced": "Mo2SBr2",
"formula_anonymous": "AB2C2",
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"spacegroup": 63
}
]
}