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{
"id": "jvasp-2205",
"created_at": "2022-09-04T14:36:52.221947Z",
"updated_at": "2022-09-04T14:36:52.221975Z",
"structure_string": "Al2 Hg1 Se4\n1.0\n5.259263 0.000000 -2.467332\n-1.157525 5.130301 -2.467332\n-0.011502 -0.014386 6.814363\nAl Hg Se\n2 1 4\ndirect\n0.250001 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Hg\n0.125499 0.137045 0.719984 Se\n0.594486 0.582938 0.719984 Se\n0.862954 0.405514 0.280016 Se\n0.417062 0.874501 0.280016 Se\n",
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{
"id": "jvasp-2661",
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"structure_string": "Al2 Hg1 S4\n1.0\n5.040914 -0.000000 -2.377590\n-1.121410 4.914595 -2.377590\n-0.025778 -0.032322 6.477960\nAl Hg S\n2 1 4\ndirect\n0.250000 0.750001 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Hg\n0.865948 0.861013 0.275275 S\n0.409327 0.414264 0.275275 S\n0.138988 0.590674 0.724725 S\n0.585736 0.134052 0.724725 S\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:38:05.139422Z",
"updated_at": "2022-09-04T14:38:05.139450Z",
"structure_string": "Al2 H8 Se4 O16\n1.0\n7.299329 0.000000 -1.890385\n0.000000 6.276744 0.000000\n0.135926 0.000000 7.227736\nAl H Se O\n2 8 4 16\ndirect\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.726068 0.757631 0.903764 H\n0.226068 0.742368 0.403764 H\n0.273932 0.242369 0.096237 H\n0.773933 0.257631 0.596238 H\n0.953038 0.229764 0.771513 H\n0.453037 0.270236 0.271512 H\n0.046963 0.770236 0.228489 H\n0.546963 0.729763 0.728489 H\n0.397205 0.187780 0.639546 Se\n0.897205 0.312220 0.139546 Se\n0.102796 0.687780 0.860456 Se\n0.602795 0.812219 0.360456 Se\n0.644318 0.589960 0.235610 O\n0.302169 0.674559 0.032501 O\n0.802169 0.825440 0.532502 O\n0.855682 0.089960 0.264391 O\n0.355682 0.410039 0.764391 O\n0.144318 0.910039 0.735610 O\n0.909242 0.233039 0.629425 O\n0.046327 0.231358 0.009394 O\n0.090758 0.766960 0.370577 O\n0.590758 0.733039 0.870577 O\n0.453673 0.731357 0.490607 O\n0.953673 0.768642 0.990608 O\n0.546328 0.268642 0.509394 O\n0.197832 0.174559 0.467500 O\n0.409242 0.266961 0.129424 O\n0.697832 0.325440 0.967500 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Al-H-O-Se",
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"density_atomic": 0.09015535974535094,
"volume": 332.75891843520725,
"volume_molar": 6.6797368198739235,
"formula_full": "Al2 H8 Se4 O16",
"formula_reduced": "AlH4(SeO4)2",
"formula_anonymous": "AB2C4D8",
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"spacegroup": 14
},
{
"id": "jvasp-29841",
"created_at": "2022-09-04T14:38:04.456736Z",
"updated_at": "2022-09-04T14:38:04.456752Z",
"structure_string": "Al2 H6 O6\n1.0\n5.067890 -0.034187 -1.057695\n-2.661492 4.303333 0.680767\n-0.948624 0.126294 5.072438\nAl H O\n2 6 6\ndirect\n0.284753 0.625995 0.002365 Al\n0.607413 0.306731 0.000360 Al\n0.516045 -0.004705 0.608929 H\n0.157339 0.345581 0.588082 H\n0.909922 0.831662 0.772611 H\n0.184460 0.893410 0.240433 H\n0.730732 0.579079 0.425666 H\n0.955641 0.097427 0.221883 H\n0.503808 -0.012985 0.796586 O\n0.230955 0.335089 0.797392 O\n0.876674 0.620517 0.785048 O\n0.392084 0.942773 0.230827 O\n0.672879 0.604991 0.216713 O\n0.013811 0.314639 0.226787 O\n",
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"elements": [
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],
"chemical_system": "Al-H-O",
"density": 2.4488570983840683,
"density_atomic": 0.13234208403003914,
"volume": 105.78645562829634,
"volume_molar": 4.5504351878221065,
"formula_full": "Al2 H6 O6",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
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"spacegroup": 1
},
{
"id": "jvasp-29840",
"created_at": "2022-09-04T14:38:01.028600Z",
"updated_at": "2022-09-04T14:38:01.028631Z",
"structure_string": "Al2 H6 O6\n1.0\n5.119133 0.120781 -0.010103\n-2.454968 4.252128 0.020206\n-0.008994 0.015579 4.674549\nAl H O\n2 6 6\ndirect\n0.325978 0.683803 0.001824 Al\n0.674021 0.357825 0.001824 Al\n0.779998 0.967601 0.722148 H\n0.220003 0.187602 0.722147 H\n0.000000 0.603593 0.580594 H\n0.446988 0.019171 0.415886 H\n0.553012 0.572184 0.415887 H\n0.000000 0.179002 0.246834 H\n0.618187 0.012941 0.766037 O\n0.381814 0.394755 0.766037 O\n0.000001 0.671989 0.778928 O\n0.370699 0.023644 0.221592 O\n0.629301 0.652945 0.221592 O\n0.000000 0.377681 0.217949 O\n",
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"volume": 103.13631742882207,
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"formula_full": "Al2 H6 O6",
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"spacegroup": 8
},
{
"id": "jvasp-29401",
"created_at": "2022-09-04T14:37:58.244342Z",
"updated_at": "2022-09-04T14:37:58.244359Z",
"structure_string": "Al2 H6 O6\n1.0\n4.949894 -0.014454 -0.751816\n-2.790081 3.976574 -1.541081\n0.127782 -0.208857 5.355357\nAl H O\n2 6 6\ndirect\n0.169234 0.335488 0.002736 Al\n0.830765 0.664511 0.997264 Al\n0.562252 0.876166 0.792359 H\n0.090849 0.665239 0.426147 H\n0.437747 0.123833 0.207640 H\n0.909150 0.334760 0.573852 H\n0.670830 0.792460 0.425732 H\n0.329169 0.207539 0.574267 H\n0.240064 0.120023 0.212209 O\n0.037613 0.503283 0.776359 O\n0.962386 0.496716 0.223641 O\n0.400389 0.239768 0.770723 O\n0.759935 0.879976 0.787791 O\n0.599610 0.760232 0.229277 O\n",
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],
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"density": 2.5017372843218455,
"density_atomic": 0.13519985552496194,
"volume": 103.55040651219616,
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"formula_full": "Al2 H6 O6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 2
},
{
"id": "jvasp-29385",
"created_at": "2022-09-04T14:38:04.622082Z",
"updated_at": "2022-09-04T14:38:04.622100Z",
"structure_string": "Al2 H6 O6\n1.0\n4.861035 0.012693 -0.722809\n-2.599921 4.219902 -1.221560\n0.010306 -0.048003 5.163577\nAl H O\n2 6 6\ndirect\n0.848125 0.689211 0.001435 Al\n0.170846 0.331099 -0.000521 Al\n0.519317 0.888992 0.221095 H\n0.294437 0.182284 0.424838 H\n0.079787 0.551426 0.608314 H\n0.748382 0.321862 0.239604 H\n0.473226 0.108488 0.771663 H\n0.720492 0.841959 0.587026 H\n0.439721 0.286272 0.784117 O\n0.955942 0.480126 0.229972 O\n0.066655 0.546727 0.795530 O\n0.236657 0.098564 0.215842 O\n0.577578 0.729948 0.225877 O\n0.793932 0.926040 0.796409 O\n",
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},
{
"id": "jvasp-29843",
"created_at": "2022-09-04T14:37:07.931459Z",
"updated_at": "2022-09-04T14:37:07.931475Z",
"structure_string": "Al2 H6 O6\n1.0\n5.119305 -0.122094 -0.010031\n-2.663238 4.373584 -0.010455\n-0.009419 -0.015466 4.674709\nAl H O\n2 6 6\ndirect\n0.357802 0.682598 0.981172 Al\n0.683785 0.356618 0.981166 Al\n0.572161 0.017954 0.567086 H\n0.178919 0.177759 0.736252 H\n0.019130 0.570938 0.567088 H\n0.187657 0.966429 0.260902 H\n0.603771 0.602565 0.402421 H\n0.967641 0.186445 0.260844 H\n0.652879 0.022413 0.761398 O\n0.377609 0.376431 0.765121 O\n0.023594 0.651683 0.761385 O\n0.394777 0.011746 0.216954 O\n0.672043 0.670849 0.204059 O\n0.012951 0.393583 0.216966 O\n",
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{
"id": "jvasp-29794",
"created_at": "2022-09-04T14:37:14.196415Z",
"updated_at": "2022-09-04T14:37:14.196441Z",
"structure_string": "Al2 H6 O6\n1.0\n4.796775 0.076284 1.067026\n2.115550 4.349688 1.847419\n-0.376754 0.353489 5.139219\nAl H O\n2 6 6\ndirect\n0.671227 0.659884 0.000565 Al\n0.352032 0.301771 0.002513 Al\n0.624519 0.153022 0.577170 H\n0.390831 0.812554 0.414986 H\n-0.061062 0.292582 0.762473 H\n0.040558 0.522169 0.393557 H\n0.142812 0.859763 0.780881 H\n0.876820 0.079066 0.230366 H\n0.650524 0.069304 0.786135 O\n0.380086 0.896634 0.205619 O\n-0.011725 0.450836 0.772047 O\n0.032081 0.517322 0.206473 O\n0.360102 0.700669 0.776149 O\n0.665569 0.256908 0.217844 O\n",
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{
"id": "jvasp-29793",
"created_at": "2022-09-04T14:37:12.042571Z",
"updated_at": "2022-09-04T14:37:12.042596Z",
"structure_string": "Al2 H6 O6\n1.0\n4.755389 0.079707 1.186641\n2.084778 4.343468 2.021993\n-0.294683 0.463509 5.243466\nAl H O\n2 6 6\ndirect\n0.657721 0.679140 0.000942 Al\n0.342279 0.320862 -0.000943 Al\n0.617678 0.176335 0.579422 H\n0.382323 0.823666 0.420578 H\n-0.053651 0.379125 0.689676 H\n0.053652 0.620876 0.310324 H\n0.131306 0.897982 0.771107 H\n0.868695 0.102020 0.228892 H\n0.640448 0.095107 0.788365 O\n0.359553 0.904895 0.211634 O\n-0.018931 0.491530 0.777035 O\n0.018931 0.508470 0.222964 O\n0.350326 0.732258 0.780653 O\n0.649675 0.267744 0.219346 O\n",
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},
{
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"created_at": "2022-09-04T14:37:12.079464Z",
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"structure_string": "Al2 H6 O6\n1.0\n4.480857 -0.251292 2.333066\n2.013517 4.207476 2.324936\n0.786087 0.055769 5.782015\nAl H O\n2 6 6\ndirect\n0.667710 0.668325 0.992005 Al\n0.339808 0.321333 0.005586 Al\n0.816650 0.173579 0.567227 H\n0.190806 0.816084 0.430353 H\n0.213989 0.369364 0.610882 H\n0.793549 0.620277 0.386713 H\n0.297800 0.876016 0.743873 H\n0.709814 0.113645 0.253618 H\n0.746665 0.068217 0.778865 O\n0.260835 0.921444 0.218711 O\n0.116545 0.451860 0.772218 O\n0.890983 0.537811 0.225362 O\n0.493142 0.693298 0.763479 O\n0.514416 0.296339 0.234089 O\n",
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"formula_full": "Al2 H6 O6",
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},
{
"id": "jvasp-3717",
"created_at": "2022-09-04T14:36:05.134231Z",
"updated_at": "2022-09-04T14:36:05.134253Z",
"structure_string": "Al2 H6\n1.0\n3.942256 0.000205 2.608111\n1.401853 3.684588 2.608111\n0.000298 0.000205 4.726904\nAl H\n2 6\ndirect\n0.500000 0.500002 0.499999 Al\n0.000000 0.000000 0.000000 Al\n0.376846 0.750001 0.123153 H\n0.750000 0.123155 0.376845 H\n0.876846 0.623156 0.249999 H\n0.249999 0.876848 0.623153 H\n0.623154 0.250002 0.876844 H\n0.123154 0.376848 0.749999 H\n",
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"volume": 68.65548521669774,
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"formula_anonymous": "AB3",
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"spacegroup": 167
}
]
}