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{
"id": "jvasp-101906",
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"updated_at": "2022-09-04T14:37:08.770371Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n3.885842 0.207391 -0.089895\n1.446823 4.436020 0.287816\n-0.666265 0.015568 8.326923\nZn H C O\n1 6 5 4\ndirect\n0.966844 0.738697 0.754514 Zn\n-0.002822 0.366586 0.370063 H\n0.447870 0.351169 0.439564 H\n0.283491 0.907346 0.206283 H\n0.093058 0.456514 0.084884 H\n0.728406 0.907672 0.274477 H\n0.537846 0.448838 0.145649 H\n0.322547 -0.011763 0.537953 C\n0.287794 0.210376 0.395849 C\n0.435067 0.055957 0.245591 C\n0.383624 0.299530 0.109128 C\n0.511910 0.186592 0.950588 C\n0.064015 0.061696 0.627419 O\n0.610495 0.740121 0.564913 O\n0.739468 0.909473 0.950143 O\n0.407674 0.370628 0.823421 O\n",
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{
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"created_at": "2022-09-04T14:37:11.896775Z",
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"structure_string": "Zn1 H6 C5 O4\n1.0\n4.404517 -0.019162 -0.533651\n-2.055420 4.372238 0.478473\n-0.125195 0.093724 7.428652\nZn H C O\n1 6 5 4\ndirect\n0.033732 0.742275 0.268011 Zn\n0.241986 0.390210 0.647170 H\n0.017490 0.010250 0.573317 H\n0.520138 0.907111 0.750352 H\n0.881971 0.478928 0.808146 H\n0.218463 0.921081 0.876503 H\n0.586437 0.457746 0.948895 H\n0.495269 0.269303 0.466970 C\n0.266996 0.185136 0.617446 C\n0.419515 0.060078 0.789570 C\n0.692607 0.318668 0.897490 C\n0.882586 0.218803 0.056482 C\n0.732832 0.541074 0.462669 O\n0.463780 0.069159 0.359625 O\n0.835205 0.938679 0.070284 O\n0.092399 0.415431 0.165573 O\n",
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"spacegroup": 1
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{
"id": "jvasp-101907",
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"updated_at": "2022-09-04T14:37:10.290259Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n3.855453 0.255493 0.097837\n1.247725 4.381752 0.366285\n-0.742041 0.123969 8.452996\nZn H C O\n1 6 5 4\ndirect\n0.765573 0.857513 0.760621 Zn\n0.828257 0.503014 0.379861 H\n0.284151 0.481730 0.437623 H\n0.085573 0.037819 0.219002 H\n0.936603 0.601196 0.097543 H\n0.538484 0.023637 0.277788 H\n0.395676 0.565317 0.144436 H\n0.143416 0.117588 0.544875 C\n0.114845 0.340811 0.401191 C\n0.250945 0.182496 0.252612 C\n0.217287 0.427573 0.115581 C\n0.324272 0.310163 0.957484 C\n0.884648 0.189992 0.635611 O\n0.429001 0.869236 0.571602 O\n0.546773 0.030108 0.955800 O\n0.208602 0.494395 0.831181 O\n",
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"formula_anonymous": "AB4C5D6",
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},
{
"id": "jvasp-103921",
"created_at": "2022-09-04T14:37:06.423095Z",
"updated_at": "2022-09-04T14:37:06.423120Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n3.979446 0.215298 0.400351\n1.309914 4.259149 0.462015\n-0.529882 0.367828 11.196068\nZn H C O\n1 10 7 4\ndirect\n0.350160 0.863316 0.191464 Zn\n0.116696 0.645939 0.579339 H\n0.085738 0.594874 0.810848 H\n0.617157 0.707712 0.810318 H\n0.666403 0.251498 0.693353 H\n0.135146 0.125764 0.695396 H\n0.137506 0.064554 0.927435 H\n0.676649 0.154313 0.916442 H\n0.136883 0.175475 0.467714 H\n0.661811 0.333939 0.461141 H\n0.646490 0.780318 0.577944 H\n0.923405 0.612315 0.354173 C\n0.901932 0.396486 0.466424 C\n0.887707 0.563210 0.579753 C\n0.890498 0.340461 0.694517 C\n0.866715 0.499940 0.809417 C\n-0.118156 0.264407 0.921601 C\n0.806936 0.411063 0.039177 C\n0.961017 0.258943 0.135522 O\n0.217522 0.536601 0.296266 O\n0.655171 0.865817 0.324400 O\n0.566659 0.691014 0.039000 O\n",
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"formula_full": "Zn1 H10 C7 O4",
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"formula_anonymous": "AB4C7D10",
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"spacegroup": 1
},
{
"id": "jvasp-30063",
"created_at": "2022-09-04T14:38:10.665042Z",
"updated_at": "2022-09-04T14:38:10.665067Z",
"structure_string": "Zn2 H8 Cl4 O12\n1.0\n6.398494 0.000000 -0.583194\n0.000000 6.825768 0.000000\n-0.056381 0.000000 6.378833\nZn H Cl O\n2 8 4 12\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.393849 0.918814 0.189361 H\n0.893848 0.581187 0.689361 H\n0.606151 0.081187 0.810639 H\n0.106151 0.418814 0.310639 H\n0.108203 0.647338 0.370642 H\n0.608202 0.852663 0.870642 H\n0.891797 0.352663 0.629359 H\n0.391797 0.147338 0.129358 H\n0.236915 0.105288 0.584354 Cl\n0.736914 0.394712 0.084355 Cl\n0.263085 0.605289 0.915645 Cl\n0.763085 0.894712 0.415646 Cl\n0.809862 0.477019 0.608898 O\n0.057316 0.729210 0.842425 O\n0.557316 0.770790 0.342426 O\n0.942683 0.270790 0.157575 O\n0.442684 0.229210 0.657574 O\n0.451632 0.660459 0.782767 O\n0.951632 0.839542 0.282767 O\n0.548367 0.339541 0.217234 O\n0.048368 0.160459 0.717233 O\n0.190138 0.522982 0.391102 O\n0.690137 0.977019 0.891102 O\n0.309862 0.022982 0.108898 O\n",
"nsites": 26,
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"elements": [
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"O"
],
"chemical_system": "Cl-H-O-Zn",
"density": 2.8196916824449034,
"density_atomic": 0.0934012826203996,
"volume": 278.3687682927107,
"volume_molar": 6.447599637871264,
"formula_full": "Zn2 H8 Cl4 O12",
"formula_reduced": "ZnH4(ClO3)2",
"formula_anonymous": "AB2C4D6",
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"spacegroup": 14
},
{
"id": "jvasp-33028",
"created_at": "2022-09-04T14:37:32.497883Z",
"updated_at": "2022-09-04T14:37:32.497905Z",
"structure_string": "Zn1 H8 N4 Cl2\n1.0\n4.320118 3.963358 -1.230077\n-4.320118 3.963358 1.230077\n-0.021841 0.000000 4.138302\nZn H N Cl\n1 8 4 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.003350 0.323952 0.452048 H\n0.676048 0.996651 0.452048 H\n0.996651 0.676048 0.547952 H\n0.323952 0.003350 0.547952 H\n0.255375 0.364030 0.709244 H\n0.635970 0.744625 0.709244 H\n0.744625 0.635970 0.290756 H\n0.364030 0.255375 0.290756 H\n0.139975 0.242898 0.606578 N\n0.757102 0.860025 0.606578 N\n0.860025 0.757102 0.393421 N\n0.242898 0.139975 0.393421 N\n0.708730 0.291271 0.978195 Cl\n0.291271 0.708730 0.021805 Cl\n",
"nsites": 15,
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"elements": [
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],
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"density_atomic": 0.10600669575142507,
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"volume_molar": 5.6809060194851355,
"formula_full": "Zn1 H8 N4 Cl2",
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},
{
"id": "jvasp-95996",
"created_at": "2022-09-04T14:36:03.596269Z",
"updated_at": "2022-09-04T14:36:03.596293Z",
"structure_string": "Zn2 H8 N4 O16\n1.0\n5.600472 0.000000 -0.018244\n0.000000 5.988716 0.000000\n0.128025 0.000000 8.555735\nZn H N O\n2 8 4 16\ndirect\n0.500000 0.500000 0.000000 Zn\n0.499999 0.000000 0.500001 Zn\n0.696932 0.165553 0.891483 H\n0.303066 0.665553 0.608518 H\n0.303067 0.834448 0.108518 H\n0.696932 0.334448 0.391483 H\n0.911829 0.277688 0.980866 H\n0.088169 0.777688 0.519135 H\n0.088170 0.722313 0.019135 H\n0.911830 0.222313 0.480866 H\n0.243479 0.354580 0.303728 N\n0.756520 0.854581 0.196273 N\n0.243478 0.145420 0.803728 N\n0.756520 0.645420 0.696273 N\n0.229867 0.260705 0.931125 O\n0.261898 0.745500 0.511384 O\n0.738100 0.245499 0.988617 O\n0.229867 0.239295 0.431125 O\n0.770132 0.739295 0.068876 O\n0.770131 0.760706 0.568876 O\n0.451324 0.390976 0.244951 O\n0.060278 0.073794 0.742546 O\n0.548675 0.609025 0.755050 O\n0.451323 0.109025 0.744951 O\n0.060278 0.426207 0.242546 O\n0.939721 0.926207 0.257455 O\n0.939721 0.573794 0.757455 O\n0.261899 0.754501 0.011384 O\n0.548676 0.890976 0.255050 O\n0.738101 0.254501 0.488617 O\n",
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],
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},
{
"id": "jvasp-51725",
"created_at": "2022-09-04T14:37:28.035400Z",
"updated_at": "2022-09-04T14:37:28.035431Z",
"structure_string": "Zn2 H4 S2 O10\n1.0\n3.028988 3.870270 -1.596220\n-3.028988 3.870270 1.596220\n0.068843 0.000000 7.578463\nZn H S O\n2 4 2 10\ndirect\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.423663 0.154180 0.794690 H\n0.154179 0.423664 0.705309 H\n0.576336 0.845821 0.205309 H\n0.845820 0.576337 0.294691 H\n0.841608 0.841608 0.750000 S\n0.158392 0.158392 0.250000 S\n0.381212 0.161878 0.161394 O\n0.161878 0.381212 0.338606 O\n0.618787 0.838123 0.838606 O\n0.838122 0.618788 0.661394 O\n0.117931 0.781151 0.905101 O\n0.882069 0.218850 0.094899 O\n0.781150 0.117932 0.594899 O\n0.363335 0.363335 0.750000 O\n0.218849 0.882069 0.405101 O\n0.636665 0.636665 0.250000 O\n",
"nsites": 18,
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"elements": [
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],
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"formula_full": "Zn2 H4 S2 O10",
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"spacegroup": 15
},
{
"id": "jvasp-12582",
"created_at": "2022-09-04T14:38:28.634526Z",
"updated_at": "2022-09-04T14:38:28.634555Z",
"structure_string": "Zn2 H4 Se2 O10\n1.0\n5.125008 -0.061436 -1.596573\n-1.231402 4.975252 -1.596573\n0.006371 0.008040 7.681996\nZn H Se O\n2 4 2 10\ndirect\n-0.000000 0.000000 0.500000 Zn\n0.500000 0.499999 0.000000 Zn\n0.628871 0.036987 0.202307 H\n0.463013 0.871129 0.297694 H\n0.371130 0.963012 0.797695 H\n0.536988 0.128870 0.702307 H\n0.912283 0.587717 0.750001 Se\n0.087718 0.412282 0.250000 Se\n0.196385 0.291573 0.426985 O\n0.813659 0.248397 0.656307 O\n0.748397 0.313658 0.156307 O\n0.186342 0.751602 0.343694 O\n0.381558 0.118442 0.750001 O\n0.618443 0.881557 0.250001 O\n0.791573 0.696384 0.926985 O\n0.803616 0.708426 0.573016 O\n0.208427 0.303615 0.073016 O\n0.251603 0.686341 0.843695 O\n",
"nsites": 18,
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"elements": [
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],
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"volume": 195.42878301737,
"volume_molar": 6.538331332700554,
"formula_full": "Zn2 H4 Se2 O10",
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"spacegroup": 15
},
{
"id": "jvasp-30296",
"created_at": "2022-09-04T14:37:51.604048Z",
"updated_at": "2022-09-04T14:37:51.604078Z",
"structure_string": "Zn2 H12 Se4 O16\n1.0\n-7.132204 -0.156367 0.000000\n-2.939864 7.233296 0.000000\n0.000000 0.000000 -6.853746\nZn H Se O\n2 12 4 16\ndirect\n0.499999 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.879165 0.917749 0.344035 H\n0.762023 0.740301 0.522716 H\n0.737976 0.759699 0.022716 H\n0.736650 0.369851 0.787228 H\n0.620833 0.582251 0.844035 H\n0.763349 0.130149 0.287228 H\n0.236650 0.869851 0.712773 H\n0.379166 0.417749 0.155965 H\n0.263349 0.630149 0.212772 H\n0.262023 0.240301 0.977284 H\n0.237976 0.259699 0.477284 H\n0.120834 0.082251 0.655965 H\n0.051690 0.609896 0.733427 Se\n0.551690 0.109896 0.766574 Se\n0.948309 0.390104 0.266574 Se\n0.448309 0.890104 0.233427 Se\n0.192563 -0.000298 0.763414 O\n0.104226 0.243653 0.458742 O\n0.395774 0.256347 0.958742 O\n0.307437 0.500298 0.263414 O\n0.261555 0.655122 0.678004 O\n0.462103 0.245694 0.567502 O\n0.238443 0.844879 0.178004 O\n0.537896 0.754306 0.432499 O\n0.738444 0.344878 0.321997 O\n0.692562 0.499702 0.736586 O\n0.604225 0.743653 0.041259 O\n0.895773 0.756347 0.541259 O\n0.807437 0.000297 0.236586 O\n0.962102 0.745694 0.932499 O\n0.761555 0.155122 0.821997 O\n0.037897 0.254306 0.067502 O\n",
"nsites": 34,
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"elements": [
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],
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"volume": 356.730902297791,
"volume_molar": 6.318481491409132,
"formula_full": "Zn2 H12 Se4 O16",
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},
{
"id": "jvasp-60633",
"created_at": "2022-09-04T14:36:12.636066Z",
"updated_at": "2022-09-04T14:36:12.636080Z",
"structure_string": "Zn4 H8 Se4 O16\n1.0\n0.000000 4.820000 0.002194\n12.844979 0.000000 0.000000\n0.000000 -4.514998 -5.719510\nZn H Se O\n4 8 4 16\ndirect\n0.289259 0.270037 0.619048 Zn\n0.710741 0.770037 0.880953 Zn\n0.710742 0.729963 0.380953 Zn\n0.289259 0.229963 0.119047 Zn\n0.756810 0.106393 0.945993 H\n0.243190 0.606393 0.554007 H\n0.243190 0.893607 0.054007 H\n0.756810 0.393607 0.445993 H\n0.911344 0.126852 0.210817 H\n0.088657 0.626852 0.289184 H\n0.088656 0.873148 0.789184 H\n0.911344 0.373148 0.710817 H\n0.133151 0.595409 0.887637 Se\n0.866849 0.095409 0.612364 Se\n0.866849 0.404591 0.112363 Se\n0.133151 0.904591 0.387637 Se\n0.021752 0.891408 0.890352 O\n-0.021752 0.391408 0.609648 O\n0.534040 0.374624 0.123594 O\n0.465961 0.874624 0.376407 O\n0.465960 0.625376 0.876407 O\n0.534040 0.125376 0.623594 O\n0.775744 0.330790 0.876855 O\n0.224256 0.830790 0.623146 O\n0.775744 0.169210 0.376855 O\n0.215686 0.177428 0.827572 O\n0.784314 0.677428 0.672429 O\n0.784314 0.822572 0.172429 O\n0.215686 0.322572 0.327572 O\n0.021752 0.608592 0.390352 O\n0.224256 0.669210 0.123146 O\n-0.021752 0.108592 0.109648 O\n",
"nsites": 32,
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"elements": [
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],
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"density_atomic": 0.09039966041848527,
"volume": 353.9836306006357,
"volume_molar": 6.661685156915223,
"formula_full": "Zn4 H8 Se4 O16",
"formula_reduced": "ZnH2SeO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 14
},
{
"id": "jvasp-49402",
"created_at": "2022-09-04T14:37:00.443637Z",
"updated_at": "2022-09-04T14:37:00.443656Z",
"structure_string": "Zn4 Hg4 O2 F12\n1.0\n6.465389 0.000000 3.732794\n2.155129 6.095627 3.732794\n0.000000 0.000000 7.465589\nZn Hg O F\n4 4 2 12\ndirect\n0.000000 0.000000 0.000000 Zn\n-0.000000 -0.000000 0.500000 Zn\n0.500000 -0.000000 -0.000000 Zn\n-0.000000 0.500000 -0.000000 Zn\n0.500000 0.500000 0.499999 Hg\n-0.000000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 -0.000001 Hg\n0.625000 0.625000 0.624999 O\n0.375000 0.375000 0.375000 O\n0.674518 0.674518 0.075481 F\n0.325482 0.924518 0.325481 F\n0.674518 0.075482 0.075482 F\n0.674518 0.075482 0.674518 F\n0.075482 0.674518 0.075481 F\n0.325482 0.325482 0.924518 F\n0.924518 0.924518 0.325481 F\n0.924518 0.325482 0.924517 F\n0.075482 0.674518 0.674518 F\n0.325482 0.924518 0.924517 F\n0.924518 0.325482 0.325481 F\n0.075482 0.075482 0.674518 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Zn",
"Hg",
"O",
"F"
],
"chemical_system": "F-Hg-O-Zn",
"density": 7.472259919094076,
"density_atomic": 0.0747731298255972,
"volume": 294.2233400061409,
"volume_molar": 8.053883492701454,
"formula_full": "Zn4 Hg4 O2 F12",
"formula_reduced": "Zn2Hg2OF6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 0.0,
"spacegroup": 227
}
]
}