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{
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"results": [
{
"id": "jvasp-103822",
"created_at": "2022-09-04T14:36:51.910646Z",
"updated_at": "2022-09-04T14:36:51.910660Z",
"structure_string": "H6 C12 S2 O1\n1.0\n3.713485 0.020907 0.633659\n1.662439 6.003296 0.417887\n-0.094408 -0.084663 10.377345\nH C S O\n6 12 2 1\ndirect\n0.905085 0.855465 0.802186 H\n0.632589 0.737841 0.156351 H\n0.496091 0.799645 0.407333 H\n0.123427 0.122139 0.596054 H\n0.244417 0.137774 0.821809 H\n0.773816 0.841897 0.577033 H\n0.874941 0.687212 0.630654 C\n0.951642 0.695786 0.755901 C\n0.232165 0.353372 0.062940 C\n0.946104 0.480695 0.568769 C\n0.091926 0.498506 0.826099 C\n0.075520 0.283807 0.640768 C\n0.186128 0.530106 0.955911 C\n0.042569 0.422331 0.190479 C\n0.909813 0.481110 0.431268 C\n0.696930 0.653471 0.361399 C\n0.769097 0.620466 0.226511 C\n0.141955 0.291770 0.768255 C\n0.573000 0.121624 0.032045 S\n0.192006 0.271549 0.328167 S\n0.250811 0.706728 0.979834 O\n",
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{
"id": "jvasp-55342",
"created_at": "2022-09-04T14:36:53.601602Z",
"updated_at": "2022-09-04T14:36:53.601625Z",
"structure_string": "Ba2 Mn1 B6 O12\n1.0\n6.120528 -0.029108 3.317884\n1.962292 5.797510 3.317884\n-0.040788 -0.029108 6.961864\nBa Mn B O\n2 1 6 12\ndirect\n0.212207 0.212207 0.212207 Ba\n0.787793 0.787793 0.787792 Ba\n0.000000 0.000000 0.000000 Mn\n0.757097 0.641003 0.365124 B\n0.634875 0.242902 0.358996 B\n0.641003 0.365125 0.757096 B\n0.358997 0.634875 0.242902 B\n0.242903 0.358997 0.634874 B\n0.365125 0.757097 0.641002 B\n0.426289 0.538837 0.802411 O\n0.461162 0.197588 0.573710 O\n0.197588 0.573710 0.461162 O\n0.678540 0.159099 0.914830 O\n0.159099 0.914831 0.678540 O\n0.321459 0.840900 0.085169 O\n0.085169 0.321459 0.840900 O\n0.840900 0.085169 0.321459 O\n0.802412 0.426289 0.538837 O\n0.573710 0.461162 0.197588 O\n0.538838 0.802411 0.426289 O\n0.914831 0.678540 0.159099 O\n",
"nsites": 21,
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"density_atomic": 0.08446581184635997,
"volume": 248.62130062987123,
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"formula_full": "Ba2 Mn1 B6 O12",
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"formula_anonymous": "AB2C6D12",
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},
{
"id": "jvasp-104011",
"created_at": "2022-09-04T14:36:51.634367Z",
"updated_at": "2022-09-04T14:36:51.634387Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.421855 -0.064144 0.274256\n1.428171 4.195667 0.329308\n-0.011557 -0.140125 19.251801\nSn H C F\n2 24 12 4\ndirect\n0.314439 0.714661 0.536515 Sn\n0.212519 0.443385 0.059705 Sn\n0.830859 -0.012115 0.902186 H\n0.490517 0.962416 0.955348 H\n0.384142 0.598007 0.876695 H\n0.750371 0.557058 0.829965 H\n0.077571 0.740294 0.367266 H\n0.695086 0.394127 0.442199 H\n0.573967 0.798295 0.411847 H\n0.286716 0.256684 0.292383 H\n0.650113 0.159636 0.334181 H\n0.355534 0.770504 0.245674 H\n0.717484 0.682558 0.287713 H\n0.150606 0.364179 0.410857 H\n0.543756 0.128699 0.784995 H\n0.177244 0.163069 0.830430 H\n0.721678 0.506765 0.725382 H\n0.669398 0.844334 0.669180 H\n0.649986 0.300395 0.621558 H\n0.590048 0.274589 0.177458 H\n0.254732 0.409964 0.657184 H\n0.947144 0.201011 0.219125 H\n0.961953 0.757604 0.171708 H\n0.641376 0.782212 0.120328 H\n0.132547 0.704744 0.761196 H\n0.104446 0.057887 0.711106 H\n0.444533 0.360831 0.317643 C\n0.548358 0.728165 0.856402 C\n0.487518 0.602141 0.431751 C\n0.267790 0.523665 0.382968 C\n0.674708 0.843291 0.917066 C\n0.560719 0.572901 0.263746 C\n0.740529 0.395561 0.200473 C\n0.545131 0.682480 0.693294 C\n0.269682 0.863671 0.741475 C\n0.846369 0.610903 0.145912 C\n0.448720 0.502063 0.638318 C\n0.381163 -0.005745 0.803825 C\n0.083602 0.990617 0.040777 F\n0.196029 0.200627 0.539089 F\n0.822958 0.824944 0.536970 F\n0.874119 0.558916 0.953705 F\n",
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"elements": [
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"density": 2.2276258669314903,
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"formula_full": "Sn2 H24 C12 F4",
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{
"id": "jvasp-32387",
"created_at": "2022-09-04T14:38:01.381744Z",
"updated_at": "2022-09-04T14:38:01.381773Z",
"structure_string": "Co1 H12 Br2 O6\n1.0\n6.476001 -0.013973 -0.677738\n-3.022173 4.958711 -2.945467\n0.099597 -0.153751 6.717040\nCo H Br O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.727033 0.439958 0.166990 H\n0.272968 0.560042 0.833010 H\n0.689994 0.016529 0.234905 H\n0.781624 0.455091 0.765095 H\n0.310007 0.983471 0.765094 H\n0.218377 0.544910 0.234905 H\n0.802803 0.859190 0.278981 H\n0.580209 0.523821 0.721018 H\n0.187849 0.356916 0.544764 H\n0.197198 0.140810 0.721018 H\n0.419792 0.476179 0.278982 H\n0.812152 0.643084 0.455236 H\n0.713949 0.105666 0.819614 Br\n0.286052 0.894334 0.180386 Br\n0.712192 0.586646 0.298836 O\n0.287809 0.413355 0.701164 O\n0.839092 0.009173 0.253515 O\n0.755658 0.585577 0.746485 O\n0.160909 -0.009172 0.746485 O\n0.244343 0.414423 0.253515 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 2.553860027622904,
"density_atomic": 0.09881925006257336,
"volume": 212.50920227286267,
"volume_molar": 6.094096804202337,
"formula_full": "Co1 H12 Br2 O6",
"formula_reduced": "CoH12(BrO3)2",
"formula_anonymous": "AB2C6D12",
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},
{
"id": "jvasp-101974",
"created_at": "2022-09-04T14:37:56.116145Z",
"updated_at": "2022-09-04T14:37:56.116165Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.210319 -0.131787 -0.002001\n-2.111169 4.316970 -0.001730\n0.008685 0.009265 19.706980\nSn H C F\n2 24 12 4\ndirect\n0.094879 0.017716 0.526459 Sn\n0.514091 0.913513 0.026446 Sn\n0.165281 0.682063 0.910619 H\n0.481120 0.540567 0.926554 H\n0.988156 0.079062 0.891264 H\n0.665582 0.201176 0.870212 H\n0.620767 0.852205 0.391251 H\n0.443647 0.249178 0.410651 H\n0.127806 0.390662 0.426599 H\n0.213744 0.167646 0.283924 H\n0.892240 0.290821 0.305662 H\n0.716715 0.640432 0.247247 H\n0.395216 0.763618 0.268982 H\n-0.056680 0.730057 0.370201 H\n0.395227 0.763600 0.783898 H\n0.716746 0.640449 0.805639 H\n0.620803 0.852189 0.661647 H\n-0.056615 0.730079 0.682700 H\n0.127831 0.390671 0.626347 H\n0.988219 0.079056 0.161660 H\n0.443680 0.249190 0.642288 H\n0.665672 0.201214 0.182707 H\n0.165336 0.682102 0.142256 H\n0.481164 0.540600 0.126313 H\n0.892226 0.290823 0.747268 H\n0.213751 0.167679 0.769010 H\n0.935310 0.080886 0.302240 C\n0.709672 0.991925 0.873268 C\n0.161819 0.177346 0.423408 C\n0.899255 0.939320 0.373270 C\n0.447110 0.753886 0.923384 C\n0.673655 0.850374 0.250670 C\n0.709726 0.991944 0.179638 C\n0.899293 0.939332 0.679641 C\n0.935319 0.080897 0.750681 C\n0.447162 0.753921 0.129499 C\n0.161850 0.177358 0.629521 C\n0.673654 0.850374 0.802228 C\n0.081940 0.030782 0.026445 F\n0.527028 0.900453 0.526442 F\n0.830239 0.538261 0.526464 F\n0.778751 0.392977 0.026446 F\n",
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"formula_full": "Sn2 H24 C12 F4",
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{
"id": "jvasp-55712",
"created_at": "2022-09-04T14:38:03.428647Z",
"updated_at": "2022-09-04T14:38:03.428665Z",
"structure_string": "Ca1 H12 Br2 O6\n1.0\n4.049593 -7.014101 0.000000\n4.049593 7.014101 -0.000000\n-0.000000 0.000000 3.942197\nCa H Br O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.111000 0.774930 0.528899 H\n0.225069 0.336071 0.528899 H\n0.774930 0.111000 0.471102 H\n0.888999 0.663928 0.471102 H\n0.336071 0.225069 0.471102 H\n0.663928 0.888999 0.528899 H\n0.575254 0.672868 0.101131 H\n0.097613 0.424745 0.101131 H\n0.424745 0.097613 0.898870 H\n0.902386 0.327131 0.898870 H\n0.672868 0.575254 0.898870 H\n0.327131 0.902386 0.101131 H\n0.666667 0.333333 0.562871 Br\n0.333333 0.666667 0.437130 Br\n0.206456 0.206456 0.500000 O\n-0.000000 0.302999 0.000000 O\n0.697000 0.697000 0.000000 O\n0.302999 -0.000000 0.000000 O\n-0.000000 0.793543 0.500000 O\n0.793543 -0.000000 0.500000 O\n",
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"formula_full": "Ca1 H12 Br2 O6",
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{
"id": "jvasp-99353",
"created_at": "2022-09-04T14:36:01.110611Z",
"updated_at": "2022-09-04T14:36:01.110628Z",
"structure_string": "Rb2 Sn1 H12 N6\n1.0\n6.619844 -0.000035 0.000005\n-3.309952 5.732911 -0.000001\n0.000004 0.000001 5.599800\nRb Sn H N\n2 1 12 6\ndirect\n0.666665 0.333332 0.793170 Rb\n0.333334 0.666667 0.206831 Rb\n0.000000 0.000000 0.000000 Sn\n0.265529 0.207749 0.394248 H\n0.792252 0.057779 0.394247 H\n0.942218 0.734470 0.394246 H\n0.734469 0.792250 0.605753 H\n0.057780 0.265529 0.605755 H\n0.207747 0.942220 0.605753 H\n0.862143 0.286463 0.226690 H\n0.713530 0.575676 0.226689 H\n0.575679 0.862142 0.773311 H\n0.137856 0.713536 0.773311 H\n0.286468 0.424323 0.773312 H\n0.424319 0.137857 0.226690 H\n0.791394 0.107936 0.220657 N\n0.107942 0.316547 0.779342 N\n0.208604 0.892063 0.779344 N\n0.683453 0.791390 0.779344 N\n0.892056 0.683452 0.220659 N\n0.316546 0.208608 0.220657 N\n",
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{
"id": "jvasp-112351",
"created_at": "2022-09-04T14:38:26.382160Z",
"updated_at": "2022-09-04T14:38:26.382184Z",
"structure_string": "Rb12 Sn2 Sb6 O1\n1.0\n12.392288 0.000000 0.000000\n-6.196144 10.732036 0.000000\n-0.000000 -0.000000 6.215280\nRb Sn Sb O\n12 2 6 1\ndirect\n0.454281 0.545720 0.250124 Rb\n0.222520 0.111259 0.728218 Rb\n0.888741 0.111259 0.728218 Rb\n0.777481 0.888741 0.271782 Rb\n0.111259 0.222520 0.271782 Rb\n0.111260 0.888741 0.271782 Rb\n0.888741 0.777481 0.728218 Rb\n0.545720 0.091439 0.749876 Rb\n0.545720 0.454281 0.749876 Rb\n0.091439 0.545720 0.250124 Rb\n0.454281 0.908561 0.250124 Rb\n0.908561 0.454281 0.749876 Rb\n0.333334 0.666667 0.752283 Sn\n0.666667 0.333333 0.247717 Sn\n0.590018 0.795009 0.758900 Sb\n0.795009 0.204992 0.241100 Sb\n0.795009 0.590018 0.241100 Sb\n0.409982 0.204992 0.241100 Sb\n0.204992 0.795009 0.758900 Sb\n0.204992 0.409982 0.758900 Sb\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "Rb12 Sn2 Sb6 O1",
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},
{
"id": "jvasp-55701",
"created_at": "2022-09-04T14:38:09.547990Z",
"updated_at": "2022-09-04T14:38:09.548014Z",
"structure_string": "Ca1 H12 Cl2 O6\n1.0\n3.921329 -6.791942 -0.000000\n3.921329 6.791942 0.000000\n-0.000000 -0.000000 3.877679\nCa H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.439168 0.338508 0.104815 H\n0.661492 0.100660 0.104815 H\n0.100660 0.661492 0.895185 H\n0.338508 0.439168 0.895185 H\n0.560832 0.899341 0.895185 H\n0.899341 0.560832 0.104815 H\n0.348427 0.115087 0.527103 H\n0.766661 0.651574 0.527103 H\n0.115087 0.348427 0.472897 H\n0.651574 0.766661 0.472897 H\n0.233339 0.884913 0.472897 H\n0.884913 0.233339 0.527103 H\n0.666667 0.333333 0.427783 Cl\n0.333333 0.666667 0.572217 Cl\n0.685842 0.000000 0.000000 O\n0.785366 0.785366 0.500000 O\n0.214634 0.000000 0.500000 O\n0.000000 0.214634 0.500000 O\n0.314158 0.314158 0.000000 O\n0.000000 0.685842 0.000000 O\n",
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{
"id": "jvasp-32223",
"created_at": "2022-09-04T14:36:18.166490Z",
"updated_at": "2022-09-04T14:36:18.166528Z",
"structure_string": "Ni1 H12 Cl2 O6\n1.0\n5.556073 0.030858 2.750520\n1.166058 5.432422 2.750520\n0.072798 0.059165 6.481004\nNi H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.199330 0.582253 0.280484 H\n0.417746 0.800669 0.719515 H\n0.800670 0.417746 0.719514 H\n0.674907 0.209815 0.766980 H\n0.790183 0.325094 0.233020 H\n0.731519 0.731518 0.842384 H\n0.209816 0.674905 0.766980 H\n0.181350 0.181351 0.452507 H\n0.818650 0.818651 0.547491 H\n0.268482 0.268481 0.157614 H\n0.325094 0.790184 0.233019 H\n0.582253 0.199330 0.280485 H\n0.276213 0.276212 0.826696 Cl\n0.723787 0.723787 0.173305 Cl\n0.715312 0.715310 0.704338 O\n0.284689 0.284688 0.295663 O\n0.834106 0.238999 0.739088 O\n0.761001 0.165894 0.260910 O\n0.239000 0.834105 0.739088 O\n0.165894 0.761000 0.260910 O\n",
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{
"id": "jvasp-55815",
"created_at": "2022-09-04T14:38:07.580599Z",
"updated_at": "2022-09-04T14:38:07.580610Z",
"structure_string": "Ni1 H12 Cl2 O6\n1.0\n5.555196 0.031289 2.750540\n1.166300 5.431475 2.750540\n0.071257 0.057912 6.484143\nNi H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ni\n0.199152 0.582109 0.280543 H\n0.417890 0.800848 0.719456 H\n0.800850 0.417890 0.719455 H\n0.674744 0.210090 0.767144 H\n0.789910 0.325258 0.232855 H\n0.731882 0.731880 0.841974 H\n0.210091 0.674741 0.767144 H\n0.181086 0.181086 0.452747 H\n0.818915 0.818915 0.547252 H\n0.268121 0.268119 0.158024 H\n0.325259 0.789909 0.232854 H\n0.582111 0.199151 0.280543 H\n0.276199 0.276198 0.826855 Cl\n0.723803 0.723801 0.173145 Cl\n0.715624 0.715621 0.704044 O\n0.284378 0.284376 0.295957 O\n0.834062 0.239093 0.739219 O\n0.760908 0.165939 0.260779 O\n0.239094 0.834060 0.739220 O\n0.165940 0.760906 0.260779 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ni",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Ni-O",
"density": 2.038175284590532,
"density_atomic": 0.10844233098422441,
"volume": 193.65131502987484,
"volume_molar": 5.553311797471475,
"formula_full": "Ni1 H12 Cl2 O6",
"formula_reduced": "NiH12(ClO3)2",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 2.7654910254761904,
"spacegroup": 12
},
{
"id": "jvasp-88374",
"created_at": "2022-09-04T14:36:02.577122Z",
"updated_at": "2022-09-04T14:36:02.577142Z",
"structure_string": "Ba2 Ca1 B6 O12\n1.0\n6.204879 -0.043225 3.558298\n2.041001 5.859753 3.558298\n-0.061279 -0.043225 7.152499\nBa Ca B O\n2 1 6 12\ndirect\n0.210605 0.210604 0.210605 Ba\n0.789395 0.789393 0.789396 Ba\n0.000000 0.000000 0.000000 Ca\n0.631357 0.756551 0.366381 B\n0.366380 0.631355 0.756554 B\n0.368644 0.243446 0.633620 B\n0.633620 0.368643 0.243448 B\n0.243447 0.633619 0.368644 B\n0.756553 0.366379 0.631357 B\n0.202979 0.457225 0.578474 O\n0.578474 0.202978 0.457226 O\n0.457226 0.578472 0.202979 O\n0.542775 0.421525 0.797022 O\n0.421527 0.797020 0.542775 O\n0.797022 0.542773 0.421528 O\n0.336786 0.086447 0.837578 O\n0.837578 0.336785 0.086449 O\n0.663215 0.913551 0.162423 O\n0.162423 0.663213 0.913553 O\n0.913552 0.162421 0.663215 O\n0.086448 0.837577 0.336786 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"Ca",
"B",
"O"
],
"chemical_system": "B-Ba-Ca-O",
"density": 3.614198227805288,
"density_atomic": 0.079964446570529,
"volume": 262.61671155915406,
"volume_molar": 7.531022871131166,
"formula_full": "Ba2 Ca1 B6 O12",
"formula_reduced": "Ba2Ca(BO2)6",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 3.1735785647619044,
"spacegroup": 148
}
]
}