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{
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"results": [
{
"id": "jvasp-112047",
"created_at": "2022-09-04T14:38:42.089327Z",
"updated_at": "2022-09-04T14:38:42.089356Z",
"structure_string": "Ca2 H24 C16 O8\n1.0\n4.194802 -0.012818 0.104684\n0.368520 7.945648 0.937100\n0.059072 0.097604 12.175074\nCa H C O\n2 24 16 8\ndirect\n0.924373 0.495091 0.840984 Ca\n0.924373 -0.004908 0.840983 Ca\n0.816470 0.349115 0.463225 H\n0.818057 0.136285 0.521200 H\n0.818046 0.636285 0.521198 H\n0.267464 0.181780 0.602611 H\n0.267457 0.681780 0.602612 H\n0.265156 0.895617 0.549311 H\n0.265165 0.395617 0.549310 H\n0.322287 0.301055 0.355760 H\n0.322273 0.801055 0.355759 H\n0.348597 0.087948 0.411348 H\n0.348577 0.587949 0.411348 H\n0.816457 0.849114 0.463222 H\n0.861189 0.769662 0.262148 H\n0.861198 0.269667 0.262147 H\n0.447891 0.836988 0.115430 H\n0.149336 0.689661 0.110256 H\n0.149343 0.189646 0.110259 H\n0.416828 0.487772 0.231345 H\n0.447883 0.336983 0.115432 H\n0.776977 0.015423 0.155904 H\n0.776956 0.515423 0.155904 H\n0.905644 0.563645 0.330062 H\n0.905667 0.063652 0.330061 H\n0.416854 0.987769 0.231349 H\n0.493150 0.198265 0.386061 C\n0.406343 0.206271 0.106277 C\n0.406337 0.706277 0.106275 C\n0.582402 0.083768 0.196514 C\n0.582382 0.583769 0.196512 C\n0.727160 0.157803 0.293243 C\n0.727142 0.657800 0.293243 C\n0.493134 0.698265 0.386062 C\n0.423702 0.287378 0.578782 C\n0.660375 0.743300 0.487920 C\n0.423694 0.787378 0.578781 C\n0.534295 0.174901 0.992748 C\n0.534289 0.674903 0.992748 C\n0.567620 0.322590 0.685758 C\n0.567614 0.822590 0.685757 C\n0.660388 0.243299 0.487920 C\n0.426854 0.930350 0.741913 O\n0.828427 0.745655 0.717938 O\n0.828432 0.245655 0.717939 O\n0.403694 0.570725 0.938606 O\n0.403698 0.070727 0.938605 O\n0.793597 0.744098 0.957268 O\n0.793603 0.244098 0.957270 O\n0.426854 0.430350 0.741914 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Ca",
"H",
"C",
"O"
],
"chemical_system": "C-Ca-H-O",
"density": 1.7387062631140675,
"density_atomic": 0.12332643343073638,
"volume": 405.42808714306506,
"volume_molar": 4.883090017666168,
"formula_full": "Ca2 H24 C16 O8",
"formula_reduced": "CaH12(C2O)4",
"formula_anonymous": "AB4C8D12",
"energy_above_hull": 4.4895313768,
"spacegroup": 1
},
{
"id": "jvasp-98343",
"created_at": "2022-09-04T14:36:02.215495Z",
"updated_at": "2022-09-04T14:36:02.215510Z",
"structure_string": "Fe6 P4 H16 O24\n1.0\n10.382884 0.000000 -2.064133\n0.000000 4.702256 0.000000\n-0.121115 0.000000 9.121466\nFe P H O\n6 4 16 24\ndirect\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.668930 0.429007 0.326612 Fe\n0.831070 0.929008 0.673389 Fe\n0.331070 0.570994 0.673389 Fe\n0.168930 0.070993 0.326612 Fe\n0.449974 0.971269 0.238641 P\n0.050026 0.471268 0.761360 P\n0.949974 0.528733 0.238641 P\n0.550026 0.028732 0.761360 P\n0.674995 0.435173 0.614953 H\n0.407555 0.292332 0.445011 H\n0.592445 0.707669 0.554990 H\n0.907554 0.207668 0.445011 H\n0.325005 0.564828 0.385048 H\n0.174995 0.064827 0.614953 H\n0.825005 0.935174 0.385048 H\n0.092446 0.792333 0.554990 H\n0.238845 0.720857 0.911483 H\n0.738844 0.779145 0.911483 H\n0.761155 0.279144 0.088518 H\n0.142896 0.443385 0.057112 H\n0.357104 0.943385 0.942889 H\n0.857104 0.556616 0.942889 H\n0.642896 0.056616 0.057112 H\n0.261156 0.220856 0.088518 H\n0.968331 0.654906 0.635931 O\n0.468331 0.845095 0.635931 O\n0.031669 0.345095 0.364069 O\n0.668783 0.247788 0.101284 O\n0.168783 0.252212 0.101284 O\n0.331217 0.752213 0.898717 O\n0.531669 0.154905 0.364070 O\n0.825272 0.107815 0.451618 O\n0.674727 0.607815 0.548383 O\n0.831217 0.747789 0.898717 O\n0.327054 0.856908 0.286700 O\n0.405564 0.158857 0.094422 O\n0.672946 0.143092 0.713301 O\n0.827054 0.643093 0.286700 O\n0.094436 0.658858 0.905578 O\n0.594436 0.841144 0.905579 O\n0.905564 0.341143 0.094422 O\n0.032234 0.782103 0.201082 O\n0.467766 0.282102 0.798919 O\n0.967766 0.217898 0.798919 O\n0.532234 0.717899 0.201082 O\n0.174728 0.892186 0.548382 O\n0.172946 0.356908 0.713301 O\n0.325273 0.392186 0.451618 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-O-P",
"density": 3.2117411852013444,
"density_atomic": 0.11257164386194461,
"volume": 444.16158709842506,
"volume_molar": 5.349607195383431,
"formula_full": "Fe6 P4 H16 O24",
"formula_reduced": "Fe3P2(H2O3)4",
"formula_anonymous": "A2B3C8D12",
"energy_above_hull": 3.30452278,
"spacegroup": 14
},
{
"id": "jvasp-112249",
"created_at": "2022-09-04T14:38:45.248990Z",
"updated_at": "2022-09-04T14:38:45.249017Z",
"structure_string": "H28 C12 O10\n1.0\n4.762648 0.000000 -0.372675\n0.000000 4.679964 0.000000\n0.224052 0.000000 16.801764\nH C O\n28 12 10\ndirect\n0.517808 0.444866 0.207579 H\n0.953675 0.803650 0.006455 H\n0.046325 0.303650 0.993545 H\n0.289105 0.508504 0.793906 H\n0.486957 0.266220 0.680435 H\n0.513043 0.766219 0.319565 H\n0.912682 0.331965 0.802924 H\n0.087317 0.831965 0.197076 H\n0.109106 0.088665 0.689609 H\n0.890894 0.588665 0.310391 H\n0.515791 0.839589 0.935815 H\n0.484209 0.339590 0.064185 H\n0.534346 0.462760 0.920871 H\n0.465654 0.962760 0.079129 H\n0.710895 0.008504 0.206094 H\n0.042060 0.397674 0.136270 H\n0.875617 0.129160 0.564191 H\n0.124383 0.629160 0.435809 H\n0.883262 0.753278 0.547237 H\n0.116738 0.253279 0.452763 H\n0.602747 0.960235 0.503400 H\n0.397253 0.460235 0.496600 H\n0.441989 0.700721 0.620667 H\n0.558011 0.200721 0.379333 H\n0.957940 0.897674 0.863730 H\n0.914137 0.652844 0.692101 H\n0.085863 0.152844 0.307899 H\n0.482192 0.944865 0.792421 H\n0.745015 0.936589 0.556790 C\n0.179273 0.211044 0.146890 C\n0.660081 0.659197 0.927398 C\n0.339919 0.159197 0.072602 C\n0.820727 0.711044 0.853110 C\n0.254985 0.436589 0.443210 C\n0.419807 0.387088 0.369814 C\n0.776549 0.834791 0.704811 C\n0.223451 0.334792 0.295189 C\n0.621016 0.764262 0.779363 C\n0.378984 0.264262 0.220637 C\n0.580193 0.887087 0.630186 C\n0.152884 0.121586 0.002658 O\n0.542022 0.012628 0.238965 O\n0.457978 0.512627 0.761035 O\n0.058464 0.584921 0.277129 O\n0.941536 0.084922 0.722871 O\n0.604125 0.628003 0.357888 O\n0.395875 0.128003 0.642112 O\n-0.004691 0.971649 0.159359 O\n0.004690 0.471650 0.840641 O\n0.847116 0.621585 -0.002658 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.472105960452102,
"density_atomic": 0.13337400561894266,
"volume": 374.88564408009853,
"volume_molar": 4.515228235107228,
"formula_full": "H28 C12 O10",
"formula_reduced": "H14C6O5",
"formula_anonymous": "A5B6C14",
"energy_above_hull": 4.2866751,
"spacegroup": 4
},
{
"id": "jvasp-98641",
"created_at": "2022-09-04T14:35:49.165629Z",
"updated_at": "2022-09-04T14:35:49.165646Z",
"structure_string": "Ga2 H24 N6 O6 F12\n1.0\n5.857995 0.256518 1.238357\n2.321830 7.100714 0.443519\n0.728323 -0.177731 10.344862\nGa H N O F\n2 24 6 6 12\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.054558 0.196734 0.496817 H\n0.326416 0.879053 0.616553 H\n0.673585 0.120947 0.383447 H\n0.056262 0.051433 0.690030 H\n0.943738 0.948566 0.309970 H\n0.322421 0.105281 0.638436 H\n0.677580 0.894719 0.361564 H\n0.968656 0.465671 0.343474 H\n0.031344 0.534329 0.656527 H\n0.336861 0.364660 0.102314 H\n0.663139 0.635339 0.897686 H\n0.945442 0.803266 0.503183 H\n0.787598 0.790057 0.806281 H\n0.379659 0.315945 0.257073 H\n0.620341 0.684055 0.742927 H\n0.739632 0.451358 0.063162 H\n0.260368 0.548641 0.936838 H\n0.439864 0.835006 0.139067 H\n0.560136 0.164994 0.860934 H\n0.587386 0.682389 0.243238 H\n0.412614 0.317610 0.756762 H\n0.761339 0.742656 0.096939 H\n0.212403 0.209943 0.193719 H\n0.238661 0.257343 0.903061 H\n0.774605 0.974362 0.382907 N\n0.255771 0.331525 0.199139 N\n0.225395 0.025638 0.617093 N\n0.597723 0.717210 0.142838 N\n0.402277 0.282790 0.857162 N\n0.744229 0.668475 0.800861 N\n0.415528 0.431498 -0.069519 O\n0.584473 0.568502 0.069519 O\n-0.036631 0.505567 0.752087 O\n0.036631 0.494433 0.247913 O\n0.801306 0.928099 0.514923 O\n0.198694 0.071901 0.485078 O\n0.149305 0.608766 0.512089 F\n0.850695 0.391234 0.487911 F\n0.441477 0.292026 0.600964 F\n0.558524 0.707974 0.399036 F\n0.035420 0.732318 0.994255 F\n0.145469 0.976100 0.154278 F\n0.314642 -0.050004 0.877719 F\n0.685358 0.050004 0.122281 F\n0.854532 0.023900 0.845722 F\n0.561861 0.355204 0.340393 F\n0.964581 0.267682 0.005745 F\n0.438140 0.644796 0.659608 F\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ga",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-Ga-H-N-O",
"density": 2.2721796807509005,
"density_atomic": 0.1196824120230143,
"volume": 417.77232890648344,
"volume_molar": 5.0317675406157205,
"formula_full": "Ga2 H24 N6 O6 F12",
"formula_reduced": "GaH12N3(OF2)3",
"formula_anonymous": "AB3C3D6E12",
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"spacegroup": 2
},
{
"id": "jvasp-24326",
"created_at": "2022-09-04T14:38:29.567802Z",
"updated_at": "2022-09-04T14:38:29.567826Z",
"structure_string": "Rb2 Mg2 As2 H24 O20\n1.0\n6.210296 0.000000 0.000000\n0.000000 6.973018 0.000000\n0.000000 0.000000 11.515192\nRb Mg As H O\n2 2 2 24 20\ndirect\n0.650597 0.000000 0.730894 Rb\n0.349404 0.500000 0.230894 Rb\n0.613249 0.000000 0.386497 Mg\n0.386752 0.500000 0.886497 Mg\n0.984158 0.500000 0.519901 As\n0.015842 0.000000 0.019901 As\n0.809715 0.677883 0.316977 H\n0.006622 0.384566 0.004727 H\n0.993379 0.884566 0.504727 H\n0.358706 0.760588 0.519382 H\n0.598628 0.321594 0.533160 H\n0.162536 0.000000 0.353636 H\n0.598628 0.678406 0.533160 H\n0.006622 0.615435 0.004727 H\n0.783852 0.203705 0.198778 H\n0.783852 0.796295 0.198778 H\n0.216149 0.296295 0.698778 H\n0.276743 0.000000 0.225914 H\n0.216149 0.703705 0.698778 H\n0.190286 0.177883 0.816977 H\n0.641294 0.260587 0.019382 H\n0.723258 0.500000 0.725914 H\n0.401373 0.821594 0.033160 H\n0.190286 0.822117 0.816977 H\n0.809715 0.322117 0.316977 H\n0.358706 0.239413 0.519382 H\n0.837464 0.500000 0.853636 H\n0.641294 0.739413 0.019382 H\n0.401373 0.178406 0.033160 H\n0.993379 0.115434 0.504727 H\n0.282879 0.722251 0.777623 O\n0.717121 0.222250 0.277623 O\n0.114947 0.704221 0.565710 O\n0.070048 0.500000 0.963577 O\n0.486176 0.707494 0.004047 O\n0.697454 0.500000 0.812600 O\n0.929953 0.000000 0.463577 O\n0.513825 0.207494 0.504047 O\n0.041339 0.000000 0.871745 O\n0.267377 0.000000 0.084506 O\n0.885054 0.204221 0.065710 O\n0.885054 0.795780 0.065710 O\n0.282879 0.277750 0.777623 O\n0.513825 0.792507 0.504047 O\n0.486176 0.292506 0.004047 O\n0.732623 0.500000 0.584506 O\n0.958662 0.500000 0.371745 O\n0.302546 0.000000 0.312601 O\n0.114947 0.295780 0.565710 O\n0.717121 0.777750 0.277623 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Rb",
"Mg",
"As",
"H",
"O"
],
"chemical_system": "As-H-Mg-O-Rb",
"density": 2.3761825571193995,
"density_atomic": 0.10026878075935881,
"volume": 498.65969867528423,
"volume_molar": 6.005997793523495,
"formula_full": "Rb2 Mg2 As2 H24 O20",
"formula_reduced": "RbMgAs(H6O5)2",
"formula_anonymous": "ABCD10E12",
"energy_above_hull": 2.7834998320000004,
"spacegroup": 31
},
{
"id": "jvasp-26739",
"created_at": "2022-09-04T14:38:29.199095Z",
"updated_at": "2022-09-04T14:38:29.199111Z",
"structure_string": "Hg6 As16 S16 Br12\n1.0\n0.000000 9.272473 -0.245736\n11.687104 0.000000 0.000000\n0.000000 -3.786271 -12.821129\nHg As S Br\n6 16 16 12\ndirect\n0.249441 0.792011 0.310329 Hg\n0.750559 0.292011 0.189671 Hg\n0.249441 0.707989 0.810329 Hg\n0.750559 0.207989 0.689671 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.639218 0.645069 0.310024 As\n0.647020 0.576534 0.926362 As\n0.352980 0.423466 0.073638 As\n0.602947 0.866384 -0.000802 As\n0.397053 0.133615 0.000802 As\n0.602947 0.633615 0.499198 As\n0.352980 0.076534 0.573638 As\n0.904779 0.819576 0.488086 As\n0.360782 0.145069 0.189976 As\n0.904779 0.680423 0.988086 As\n0.639218 0.854931 0.810024 As\n0.095221 0.319577 0.011914 As\n0.397053 0.366385 0.500802 As\n0.095221 0.180423 0.511914 As\n0.647020 0.923465 0.426362 As\n0.360782 0.354931 0.689976 As\n0.884763 0.800944 0.850928 S\n0.884763 0.699055 0.350928 S\n0.510239 0.813357 0.510597 S\n0.163616 0.184314 0.908760 S\n0.510239 0.686643 0.010597 S\n0.489761 0.186643 0.489403 S\n0.115236 0.199056 0.149072 S\n0.836384 0.815686 0.091240 S\n0.441620 0.329311 0.227643 S\n0.115237 0.300944 0.649072 S\n0.163616 0.315686 0.408760 S\n0.558380 0.829310 0.272357 S\n0.489761 0.313357 -0.010597 S\n0.558380 0.670689 0.772357 S\n0.441620 0.170689 0.727644 S\n0.836384 0.684314 0.591240 S\n0.267092 0.917612 0.775746 Br\n0.732908 0.082388 0.224255 Br\n0.237082 0.619243 0.568399 Br\n0.237082 0.880756 0.068399 Br\n0.131610 0.978579 0.335425 Br\n0.868390 0.021421 0.664575 Br\n0.762918 0.119244 0.931601 Br\n0.762918 0.380756 0.431601 Br\n0.131610 0.521421 0.835425 Br\n0.868390 0.478579 0.164575 Br\n0.732908 0.417612 0.724255 Br\n0.267092 0.582388 0.275746 Br\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Hg",
"As",
"S",
"Br"
],
"chemical_system": "As-Br-Hg-S",
"density": 4.59424038184588,
"density_atomic": 0.035707179299235864,
"volume": 1400.2786269110313,
"volume_molar": 16.865349988955508,
"formula_full": "Hg6 As16 S16 Br12",
"formula_reduced": "Hg3As8(S4Br3)2",
"formula_anonymous": "A3B6C8D8",
"energy_above_hull": 1.4288668972,
"spacegroup": 14
},
{
"id": "jvasp-104138",
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