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{
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{
"id": "jvasp-7130",
"created_at": "2022-09-04T14:38:32.447240Z",
"updated_at": "2022-09-04T14:38:32.447260Z",
"structure_string": "H6 Pb1 C1 N1 Cl3\n1.0\n5.701355 0.000051 0.120204\n0.000049 5.643609 -0.000216\n0.122026 -0.000209 5.776681\nH Pb C N Cl\n6 1 1 1 3\ndirect\n0.940255 0.999896 0.757797 H\n0.803901 0.159785 -0.003676 H\n0.803866 0.840148 -0.003628 H\n0.229469 0.149702 0.020825 H\n0.229446 0.850152 0.020858 H\n0.106812 0.999979 0.243247 H\n0.482234 0.499940 0.492520 Pb\n0.902437 -0.000057 0.945299 C\n0.129912 0.999944 0.064517 N\n0.434063 0.499941 0.987086 Cl\n0.440049 0.999939 0.529559 Cl\n0.975535 0.499930 0.441377 Cl\n",
"nsites": 12,
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"elements": [
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"C",
"N",
"Cl"
],
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"density_atomic": 0.06458941071216617,
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{
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"updated_at": "2022-09-04T14:38:32.699758Z",
"structure_string": "H6 Pb1 C1 I3 N1\n1.0\n6.354692 0.000341 0.095357\n-0.000018 6.290642 -0.000397\n0.096862 0.000010 6.388279\nH Pb C I N\n6 1 1 3 1\ndirect\n0.423496 0.499856 0.277048 H\n0.305156 0.643295 0.494044 H\n0.305142 0.356626 0.494147 H\n0.688810 0.634009 0.513603 H\n0.688802 0.365861 0.513690 H\n0.581650 0.500028 0.715438 H\n0.954741 0.999908 0.981867 Pb\n0.392746 0.499932 0.446872 C\n0.911627 0.999941 0.479387 I\n0.922743 0.499905 0.017545 I\n0.441417 0.999860 0.939976 I\n0.599445 0.499958 0.553518 N\n",
"nsites": 12,
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"elements": [
"H",
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"C",
"I",
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],
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"density": 4.032284475959532,
"density_atomic": 0.04700095890168342,
"volume": 255.3139399794288,
"volume_molar": 12.81280403788593,
"formula_full": "H6 Pb1 C1 I3 N1",
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"formula_anonymous": "ABCD3E6",
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"spacegroup": 6
},
{
"id": "jvasp-97715",
"created_at": "2022-09-04T14:36:01.940025Z",
"updated_at": "2022-09-04T14:36:01.940045Z",
"structure_string": "Li4 B4 H60 C20 N4 O12\n1.0\n8.791259 0.000000 -2.777034\n0.000000 9.615205 0.000000\n0.034519 0.000000 9.988483\nLi B H C N O\n4 4 60 20 4 12\ndirect\n0.852451 0.677269 0.815270 Li\n0.647549 0.177269 0.184731 Li\n0.147549 0.322731 0.184730 Li\n0.352451 0.822731 0.815270 Li\n0.408296 0.337422 0.221972 B\n0.091704 0.837422 0.778028 B\n0.908296 0.162578 0.221972 B\n0.591704 0.662578 0.778028 B\n0.839505 0.102067 0.296088 H\n0.340361 0.227960 0.178387 H\n0.476354 0.368101 0.951885 H\n0.034394 0.210501 0.510208 H\n0.023646 0.868101 0.048115 H\n0.199204 0.300739 0.494843 H\n0.147971 0.524518 0.962397 H\n0.837193 0.594102 0.175574 H\n0.337982 0.508800 0.746841 H\n0.965606 0.789499 0.489793 H\n0.259809 0.083576 0.658425 H\n0.486002 0.867728 0.589213 H\n0.159639 0.727960 0.821613 H\n0.385559 0.495363 0.586802 H\n0.699204 0.199261 0.494844 H\n0.840361 0.272040 0.178387 H\n0.594711 0.586468 0.877544 H\n0.852029 0.475482 0.037603 H\n0.939833 0.344616 0.648642 H\n0.780903 0.411585 0.407510 H\n0.523646 0.631898 0.048115 H\n0.013999 0.367729 0.410787 H\n0.162018 0.008801 0.253159 H\n0.565423 0.319249 0.818135 H\n0.300796 0.800738 0.505156 H\n0.647971 0.975481 0.962397 H\n0.434577 0.680751 0.181865 H\n0.614442 0.504637 0.413198 H\n0.534394 0.289499 0.510208 H\n0.280903 0.088415 0.407510 H\n0.060167 0.655384 0.351358 H\n0.662807 0.094102 0.824427 H\n0.240191 0.583575 0.341575 H\n0.740191 0.916424 0.341575 H\n0.759809 0.416424 0.658426 H\n0.339505 0.397933 0.296087 H\n0.465606 0.710500 0.489792 H\n0.986002 0.632271 0.589213 H\n0.094711 0.913531 0.877544 H\n0.885559 0.004637 0.586802 H\n0.560167 0.844615 0.351358 H\n0.065423 0.180751 0.818135 H\n0.352029 0.024518 0.037603 H\n0.976354 0.131898 0.951886 H\n0.513999 0.132271 0.410787 H\n0.934577 0.819248 0.181865 H\n0.837982 0.991199 0.746841 H\n0.405290 0.413531 0.122456 H\n0.219097 0.588414 0.592490 H\n0.114442 -0.004637 0.413198 H\n0.719097 0.911585 0.592491 H\n0.439833 0.155384 0.648642 H\n0.660495 0.602066 0.703913 H\n0.659639 0.772039 0.821614 H\n0.662018 0.491199 0.253160 H\n0.337193 0.905898 0.175573 H\n0.162807 0.405898 0.824427 H\n0.800796 0.699261 0.505157 H\n0.905290 0.086468 0.122457 H\n0.160495 0.897933 0.703913 H\n0.162079 0.065571 0.348232 C\n0.004340 0.785062 0.115318 C\n0.871629 0.377144 0.717330 C\n0.094422 0.440151 0.891840 C\n0.837921 0.934429 0.651769 C\n0.337921 0.565570 0.651768 C\n0.995660 0.214937 0.884683 C\n0.504340 0.714937 0.115318 C\n0.495660 0.285063 0.884682 C\n0.405578 0.940150 0.108160 C\n0.662079 0.434429 0.348232 C\n0.918849 0.728147 0.562128 C\n0.905578 0.559849 0.108161 C\n0.418849 0.771853 0.562128 C\n0.581151 0.228147 0.437872 C\n0.628371 0.877143 0.282670 C\n0.081151 0.271853 0.437872 C\n0.594422 0.059849 0.891840 C\n0.371629 0.122856 0.717330 C\n0.128371 0.622856 0.282670 C\n0.573457 0.306481 0.310269 N\n0.073457 0.193519 0.310269 N\n0.926543 0.806481 0.689731 N\n0.426543 0.693518 0.689731 N\n0.148988 0.737033 0.199988 O\n0.449274 0.011752 0.806059 O\n0.648988 0.762967 0.199988 O\n0.572894 0.174950 0.974836 O\n0.550726 0.988247 0.193941 O\n0.072894 0.325050 0.974836 O\n0.949275 0.488248 0.806059 O\n0.427106 0.825050 0.025164 O\n0.851012 0.262967 0.800012 O\n0.351012 0.237033 0.800012 O\n0.927106 0.674949 0.025164 O\n0.050726 0.511752 0.193941 O\n",
"nsites": 104,
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"elements": [
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"B",
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"density": 1.2174754299368726,
"density_atomic": 0.12304113725909664,
"volume": 845.2457634636428,
"volume_molar": 4.8944124657420405,
"formula_full": "Li4 B4 H60 C20 N4 O12",
"formula_reduced": "LiBH15C5NO3",
"formula_anonymous": "ABCD3E5F15",
"energy_above_hull": 4.234093705128205,
"spacegroup": 14
},
{
"id": "jvasp-122475",
"created_at": "2022-09-04T14:38:53.186482Z",
"updated_at": "2022-09-04T14:38:53.186507Z",
"structure_string": "Na1 Ca3 Mg1 Fe1 Si4 O14\n1.0\n5.045765 -0.015534 0.114643\n0.071789 7.804254 0.050435\n0.073210 -0.010486 7.886187\nNa Ca Mg Fe Si O\n1 3 1 1 4 14\ndirect\n0.507566 0.816350 0.334540 Na\n0.511199 0.345909 0.183099 Ca\n0.504116 0.160634 0.653626 Ca\n0.479771 0.653803 0.827007 Ca\n0.996841 0.493908 0.501405 Mg\n0.006703 0.010816 0.000879 Fe\n0.951684 0.637359 0.136866 Si\n0.067394 0.143156 0.362805 Si\n0.928110 0.361390 0.853525 Si\n0.052176 0.859421 0.642192 Si\n0.819898 0.825860 0.091785 O\n0.231701 0.309095 0.429765 O\n0.775346 0.187332 0.930222 O\n0.190419 0.674541 0.606029 O\n0.210061 0.933957 0.810535 O\n0.766673 0.410158 0.683721 O\n0.750478 0.161228 0.368975 O\n0.801206 0.568850 0.309123 O\n0.734816 0.868302 0.663432 O\n0.245146 0.350941 0.840621 O\n0.174928 0.984983 0.486472 O\n0.270302 0.623894 0.121177 O\n0.207363 0.106028 0.173323 O\n0.816118 0.512080 0.988885 O\n",
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"formula_full": "Na1 Ca3 Mg1 Fe1 Si4 O14",
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{
"id": "jvasp-87190",
"created_at": "2022-09-04T14:35:53.258682Z",
"updated_at": "2022-09-04T14:35:53.258700Z",
"structure_string": "Tl4 Fe4 C12 N4 O16\n1.0\n8.785761 -0.000000 -0.000000\n0.000000 8.785761 -0.000000\n-0.000000 -0.000000 8.785761\nTl Fe C N O\n4 4 12 4 16\ndirect\n0.061292 0.061292 0.061292 Tl\n0.561292 0.438707 0.938707 Tl\n0.938707 0.561292 0.438707 Tl\n0.438707 0.938707 0.561292 Tl\n0.556322 0.556322 0.556322 Fe\n0.943678 0.443678 0.056322 Fe\n0.056322 0.943678 0.443678 Fe\n0.443678 0.056322 0.943678 Fe\n0.643423 0.059184 0.908185 C\n0.356577 0.559184 0.591815 C\n0.059184 0.908185 0.643423 C\n0.143423 0.440816 0.091815 C\n0.559184 0.591815 0.356577 C\n0.940815 0.408185 0.856576 C\n0.440816 0.091815 0.143423 C\n0.856576 0.940815 0.408185 C\n0.091815 0.143423 0.440816 C\n0.591815 0.356577 0.559184 C\n0.908185 0.643423 0.059184 C\n0.408185 0.856576 0.940815 C\n0.665513 0.665513 0.665513 N\n0.834487 0.334487 0.165513 N\n0.165513 0.834487 0.334487 N\n0.334487 0.165513 0.834487 N\n0.568278 0.618598 0.226618 O\n0.273382 0.431722 0.118598 O\n0.226618 0.568278 0.618598 O\n0.618598 0.226618 0.568278 O\n0.726618 0.931722 0.381402 O\n0.118598 0.273382 0.431722 O\n0.431722 0.118598 0.273382 O\n0.931722 0.381402 0.726618 O\n0.773382 0.068278 0.881402 O\n0.068278 0.881402 0.773382 O\n0.881402 0.773382 0.068278 O\n0.755661 0.255661 0.244339 O\n0.244339 0.755661 0.255661 O\n0.255661 0.244339 0.755661 O\n0.381402 0.726618 0.931722 O\n0.744339 0.744339 0.744339 O\n",
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{
"id": "jvasp-52770",
"created_at": "2022-09-04T14:37:33.705256Z",
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"structure_string": "Na2 H6 C2 N8 O2\n1.0\n5.599075 0.000000 0.000000\n0.000000 5.845678 0.000000\n-0.000000 0.000000 6.280788\nNa H C N O\n2 6 2 8 2\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.183695 0.500000 0.250000 H\n0.816306 0.500000 0.750000 H\n0.423633 0.137315 0.250000 H\n0.576368 0.137315 0.750000 H\n0.576368 0.862686 0.750000 H\n0.423633 0.862686 0.250000 H\n0.010711 0.500000 0.750000 C\n0.989290 0.500000 0.250000 C\n0.626855 0.387698 0.250000 N\n0.373146 0.387698 0.750000 N\n0.373146 0.612303 0.750000 N\n0.626855 0.612303 0.250000 N\n0.854560 0.310610 0.250000 N\n0.145441 0.310610 0.750000 N\n0.145441 0.689391 0.750000 N\n0.854560 0.689391 0.250000 N\n0.318116 0.000000 0.250000 O\n0.681885 0.000000 0.750000 O\n",
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{
"id": "jvasp-116628",
"created_at": "2022-09-04T14:38:44.590229Z",
"updated_at": "2022-09-04T14:38:44.590265Z",
"structure_string": "Ba2 Yb2 Al6 Si2 N8 O6\n1.0\n6.155226 -0.000000 0.000000\n-3.077613 5.330582 0.000000\n-0.000000 -0.000000 10.165202\nYb Ba Al Si N O\n2 2 6 2 8 6\ndirect\n0.666667 0.333333 0.925364 Yb\n0.333334 0.666666 0.425364 Yb\n0.666667 0.333333 0.551390 Ba\n0.333334 0.666666 0.051391 Ba\n0.165792 0.331584 0.741214 Al\n0.165793 0.834208 0.741214 Al\n0.834209 0.668415 0.241214 Al\n0.668416 0.834208 0.741214 Al\n0.834208 0.165792 0.241214 Al\n0.331585 0.165792 0.241214 Al\n0.000000 0.000000 0.000661 Si\n0.000000 0.000000 0.500661 Si\n0.000000 0.000000 0.321757 N\n0.000000 0.000000 0.821757 N\n0.301658 0.150829 0.060519 N\n0.849172 0.150829 0.060519 N\n0.150829 0.301657 0.560519 N\n0.849172 0.698342 0.060519 N\n0.150829 0.849171 0.560519 N\n0.698343 0.849171 0.560519 N\n0.512222 0.487779 0.292978 O\n0.487779 0.975557 0.792978 O\n0.487779 0.512221 0.792978 O\n0.512222 0.024442 0.292978 O\n0.024443 0.512221 0.792978 O\n0.975558 0.487779 0.292978 O\n",
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],
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"formula_full": "Ba2 Yb2 Al6 Si2 N8 O6",
"formula_reduced": "BaYbAl3SiN4O3",
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{
"id": "jvasp-120529",
"created_at": "2022-09-04T14:38:45.025291Z",
"updated_at": "2022-09-04T14:38:45.025309Z",
"structure_string": "K1 Mg3 Al1 Si3 O11 F1\n1.0\n5.280604 -0.004683 -0.537238\n-2.711294 4.600493 -0.425587\n-0.015260 -0.027790 10.067217\nK Mg Al Si O F\n1 3 1 3 11 1\ndirect\n0.939084 0.942736 0.826880 K\n0.449441 0.450769 0.341916 Mg\n0.784421 0.116985 0.344639 Mg\n0.115076 0.773897 0.340657 Mg\n0.529006 0.202894 0.619399 Al\n0.204313 0.541301 0.622181 Si\n0.355617 0.688611 0.063578 Si\n0.688346 0.354345 0.063802 Si\n0.489814 0.491043 0.002694 O\n0.453046 0.467489 0.681268 O\n0.899533 0.324434 0.674678 O\n0.311627 0.877798 0.679721 O\n0.749133 0.410386 0.227082 O\n0.152725 0.489383 0.453882 O\n-0.000176 0.511397 0.002222 O\n0.512333 0.002067 0.004349 O\n0.087504 0.081129 0.243614 O\n0.474483 0.145652 0.439644 O\n0.413815 0.740481 0.226962 O\n0.810857 0.807203 0.440827 F\n",
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],
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"volume": 244.29824262120044,
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"formula_full": "K1 Mg3 Al1 Si3 O11 F1",
"formula_reduced": "KMg3AlSi3O11F",
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{
"id": "jvasp-112089",
"created_at": "2022-09-04T14:38:44.392384Z",
"updated_at": "2022-09-04T14:38:44.392413Z",
"structure_string": "H6 C6 S2 N2 O2\n1.0\n4.418654 -0.233889 2.088257\n-0.014597 6.193485 2.486530\n0.080037 -0.147670 7.073518\nH C S N O\n6 6 2 2 2\ndirect\n0.531838 0.160365 0.015157 H\n0.537657 0.253884 0.579811 H\n0.598977 0.435653 0.869710 H\n0.531801 0.660365 0.515153 H\n0.537621 0.753879 0.079807 H\n0.598941 0.935654 0.369707 H\n0.127895 0.254869 0.846178 C\n0.127857 0.754878 0.346170 C\n0.618531 0.778790 0.344942 C\n0.949053 0.748615 0.219524 C\n0.618568 0.278789 0.844947 C\n0.949089 0.248615 0.719528 C\n0.094598 0.213035 0.479079 S\n0.094561 0.713024 0.979079 S\n0.434084 0.266113 0.736125 N\n0.434049 0.766115 0.236119 N\n-0.008444 0.751456 0.543032 O\n-0.008408 0.251438 0.043041 O\n",
"nsites": 18,
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"formula_full": "H6 C6 S2 N2 O2",
"formula_reduced": "H3C3SNO",
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"spacegroup": 1
},
{
"id": "jvasp-86554",
"created_at": "2022-09-04T14:36:05.409346Z",
"updated_at": "2022-09-04T14:36:05.409376Z",
"structure_string": "Hg2 C2 S2 O6 F6\n1.0\n5.064907 -0.026199 -0.647031\n-0.398761 5.217588 -0.397606\n-0.082654 0.334347 9.885966\nHg C S O F\n2 2 2 6 6\ndirect\n0.168093 0.133114 0.587221 Hg\n0.831909 0.866887 0.412779 Hg\n0.335437 0.238775 0.126898 C\n0.664565 0.761226 0.873102 C\n0.355334 0.434288 0.290232 S\n0.644668 0.565712 0.709768 S\n0.083196 0.476414 0.304748 O\n0.916805 0.523587 0.695252 O\n0.507758 0.719841 0.607670 O\n0.515613 0.669031 0.262307 O\n0.484389 0.330969 0.737693 O\n0.492243 0.280160 0.392331 O\n0.169277 0.028676 0.132815 F\n0.579289 0.167214 0.112272 F\n0.243435 0.370958 0.019435 F\n0.830725 -0.028676 0.867186 F\n0.756567 0.629043 0.980565 F\n0.420713 0.832787 0.887728 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Hg",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-Hg-O-S",
"density": 4.438521151104537,
"density_atomic": 0.06879974973397138,
"volume": 261.6288586746429,
"volume_molar": 8.753143410093593,
"formula_full": "Hg2 C2 S2 O6 F6",
"formula_reduced": "HgCS(OF)3",
"formula_anonymous": "ABCD3E3",
"energy_above_hull": 1.5789406608333336,
"spacegroup": 2
},
{
"id": "jvasp-103812",
"created_at": "2022-09-04T14:36:51.521833Z",
"updated_at": "2022-09-04T14:36:51.521851Z",
"structure_string": "H6 C6 S2 N2 O2\n1.0\n4.827502 0.027834 0.942208\n0.743944 5.992790 1.536424\n-0.160107 -0.292305 6.489792\nH C S N O\n6 6 2 2 2\ndirect\n0.261014 -0.031903 0.296225 H\n0.625742 0.540958 0.276430 H\n0.639041 0.717658 0.032562 H\n0.297443 0.547144 0.684348 H\n0.601463 0.150466 0.880014 H\n0.667714 0.142269 0.609654 H\n0.813449 0.832318 0.259921 C\n0.837822 0.396313 0.700928 C\n0.609422 0.258019 0.722528 C\n0.124995 0.262128 0.715063 C\n0.596458 0.717399 0.205705 C\n0.107326 0.704200 0.236080 C\n0.163953 0.452041 0.173745 S\n0.164643 0.986602 0.757072 S\n0.310178 0.812091 0.260382 N\n0.335756 0.378768 0.696417 N\n0.800947 0.599294 0.676322 O\n0.767132 0.017771 0.305732 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S",
"density": 1.7632090017830084,
"density_atomic": 0.09449960575853261,
"volume": 190.4769851209113,
"volume_molar": 6.372662310769742,
"formula_full": "H6 C6 S2 N2 O2",
"formula_reduced": "H3C3SNO",
"formula_anonymous": "ABCD3E3",
"energy_above_hull": 4.620888527777778,
"spacegroup": 1
},
{
"id": "jvasp-86948",
"created_at": "2022-09-04T14:36:10.274257Z",
"updated_at": "2022-09-04T14:36:10.274286Z",
"structure_string": "Rb2 C2 S2 O6 F6\n1.0\n5.032536 0.000000 -1.186590\n0.000000 5.905411 0.000000\n-0.058000 0.000000 9.270478\nRb C S O F\n2 2 2 6 6\ndirect\n0.038607 0.830646 0.158571 Rb\n-0.038607 0.330646 0.841429 Rb\n0.368725 0.951703 0.627786 C\n0.631276 0.451703 0.372214 C\n0.593632 0.313510 0.188294 S\n0.406369 0.813510 0.811706 S\n0.480190 0.582752 0.785421 O\n0.519811 0.082752 0.214579 O\n0.387627 0.451298 0.094761 O\n0.143613 0.837015 0.842638 O\n0.856388 0.337015 0.157362 O\n0.612373 0.951298 0.905239 O\n0.396695 0.450545 0.413218 F\n0.817166 0.348697 0.479872 F\n0.603306 0.950545 0.586782 F\n0.293871 0.171232 0.635795 F\n0.706130 0.671232 0.364205 F\n0.182835 0.848697 0.520128 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
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"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-O-Rb-S",
"density": 2.831341616830568,
"density_atomic": 0.06542963328055565,
"volume": 275.10470558222175,
"volume_molar": 9.20399589308054,
"formula_full": "Rb2 C2 S2 O6 F6",
"formula_reduced": "RbCS(OF)3",
"formula_anonymous": "ABCD3E3",
"energy_above_hull": 1.6270657052777775,
"spacegroup": 4
}
]
}