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{
"id": "jvasp-112384",
"created_at": "2022-09-04T14:38:40.712731Z",
"updated_at": "2022-09-04T14:38:40.712759Z",
"structure_string": "Al1 In3 Cu4 Se8\n1.0\n5.587022 0.000234 1.553120\n2.579133 6.446578 1.547392\n-0.007084 0.034854 10.859953\nAl In Cu Se\n1 3 4 8\ndirect\n0.247302 0.375830 0.124638 Al\n0.252531 0.874192 0.625431 In\n0.500978 0.249735 0.754790 In\n0.498695 0.750545 0.245020 In\n0.748997 0.616678 0.880869 Cu\n0.751637 0.133132 0.368882 Cu\n0.993254 0.001651 0.005518 Cu\n0.006392 0.498133 0.494592 Cu\n0.359896 0.682941 0.050521 Se\n0.381083 0.204187 0.547542 Se\n0.897171 0.424252 0.312914 Se\n0.876636 0.916995 0.831644 Se\n0.103522 0.311485 0.952152 Se\n0.092778 0.815875 0.435102 Se\n0.665783 0.559924 0.686189 Se\n0.623348 0.084437 0.184194 Se\n",
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{
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"structure_string": "Al2 In4 N6\n1.0\n5.927412 -0.000449 -0.000000\n-2.950058 5.125835 0.000000\n0.000000 -0.000000 5.499476\nAl In N\n2 4 6\ndirect\n-0.000001 0.658745 0.489382 Al\n-0.000000 0.341254 0.989383 Al\n0.323843 0.335328 0.487493 In\n0.676156 0.011484 0.487493 In\n0.676155 0.664671 0.987493 In\n0.323843 0.988515 0.987493 In\n0.302002 0.332976 0.885230 N\n0.697997 0.030974 0.885230 N\n0.697997 0.667023 0.385230 N\n0.302001 0.969025 0.385230 N\n-0.000001 0.631595 0.837176 N\n-0.000000 0.368404 0.337175 N\n",
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],
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{
"id": "jvasp-13789",
"created_at": "2022-09-04T14:38:07.966268Z",
"updated_at": "2022-09-04T14:38:07.966300Z",
"structure_string": "Al2 I2 Cl12\n1.0\n0.000000 6.078548 -0.047490\n10.873169 0.000000 0.000000\n0.000000 -0.997802 -6.925036\nAl I Cl\n2 2 12\ndirect\n0.412328 0.089402 0.477007 Al\n0.587672 0.589402 0.522994 Al\n0.016073 0.748097 0.191970 I\n0.983928 0.248097 0.808031 I\n0.695775 0.776344 0.453626 Cl\n0.304225 0.276344 0.546374 Cl\n0.695808 0.201404 -0.005968 Cl\n0.304192 0.701404 0.005968 Cl\n0.195044 0.377291 0.035691 Cl\n0.804957 0.877291 0.964309 Cl\n0.301486 0.049347 0.181832 Cl\n0.698514 0.549347 0.818168 Cl\n0.777741 0.098067 0.499304 Cl\n0.222260 0.598067 0.500696 Cl\n0.691181 0.461050 0.324316 Cl\n0.308820 0.961050 0.675685 Cl\n",
"nsites": 16,
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},
{
"id": "jvasp-4219",
"created_at": "2022-09-04T14:37:42.398033Z",
"updated_at": "2022-09-04T14:37:42.398050Z",
"structure_string": "Al4 I12\n1.0\n0.000000 9.610161 -0.083708\n6.036528 0.000000 0.000000\n0.000000 -3.759411 -11.304149\nAl I\n4 12\ndirect\n0.196664 0.001485 0.048784 Al\n0.803336 0.501485 0.451216 Al\n0.803336 0.998515 0.951216 Al\n0.196664 0.498515 0.548784 Al\n0.331992 0.748953 0.211820 I\n0.668008 0.248952 0.288180 I\n0.668008 0.251048 0.788180 I\n0.331992 0.751048 0.711820 I\n0.330212 0.255362 0.951962 I\n0.669788 0.755362 0.548038 I\n0.669788 0.744638 0.048038 I\n0.330212 0.244638 0.451962 I\n0.000689 0.768649 0.881097 I\n0.999311 0.268648 0.618903 I\n0.999311 0.231352 0.118903 I\n0.000689 0.731352 0.381097 I\n",
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{
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"created_at": "2022-09-04T14:37:09.946013Z",
"updated_at": "2022-09-04T14:37:09.946034Z",
"structure_string": "Al8 H24 O24\n1.0\n8.696277 0.119126 0.157301\n0.068797 5.079924 0.028779\n0.164805 0.052175 9.258694\nAl H O\n8 24 24\ndirect\n0.840452 0.033829 0.510447 Al\n0.340393 0.468694 0.483599 Al\n0.153013 0.500124 0.990630 Al\n0.666681 0.017401 0.017813 Al\n0.170786 0.981261 0.486849 Al\n0.669731 0.534374 0.510679 Al\n0.814173 0.494408 0.021047 Al\n0.335982 0.010762 0.983181 Al\n0.381669 0.643943 0.811500 H\n0.309090 0.167246 0.697556 H\n0.787154 0.322717 0.299852 H\n0.698017 0.714731 0.801705 H\n0.415358 0.369886 0.117322 H\n0.597814 0.987415 0.392435 H\n0.184982 0.668396 0.696416 H\n0.778760 0.817121 0.230556 H\n0.802340 0.210049 0.801915 H\n0.208563 0.790629 0.218763 H\n0.612846 0.161087 0.686742 H\n0.059878 0.911577 0.133760 H\n0.103299 0.144199 0.815354 H\n0.234865 0.277770 0.271607 H\n0.981344 0.681338 0.384823 H\n0.519058 0.337978 0.878507 H\n0.004243 0.353409 0.218981 H\n0.564323 0.358152 0.283203 H\n0.456228 0.825683 0.611839 H\n0.514220 0.682087 0.111546 H\n0.962551 0.836250 0.891502 H\n0.890161 0.653308 0.686658 H\n0.395291 0.847663 0.302039 H\n0.034874 0.336424 0.608000 H\n0.175788 0.652060 0.591777 O\n0.199097 0.288240 0.374369 O\n0.684445 0.862308 0.406664 O\n0.164155 0.826557 0.117047 O\n0.672466 0.691899 0.905384 O\n0.829371 0.354706 0.396466 O\n0.332001 0.143287 0.593719 O\n0.303666 0.702872 0.885032 O\n0.806444 0.814223 0.126060 O\n0.699356 0.233285 0.629533 O\n0.659580 0.323413 0.127025 O\n0.016671 0.145726 0.611079 O\n0.307519 0.779240 0.360764 O\n0.809852 0.724673 0.624525 O\n0.985518 0.645146 0.893428 O\n0.481977 0.869587 0.114166 O\n0.525290 0.372790 0.387983 O\n0.998539 0.362680 0.113651 O\n0.507917 0.145993 0.882394 O\n0.996613 0.872060 0.389433 O\n0.481765 0.634538 0.612175 O\n0.309554 0.315362 0.099734 O\n0.185688 0.201661 0.876986 O\n0.825283 0.180906 0.904605 O\n",
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"formula_full": "Al8 H24 O24",
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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-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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{
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"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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{
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"structure_string": "Al8 H24 O24\n1.0\n8.728138 -0.000000 0.000000\n-0.000000 5.064923 0.000000\n0.000000 0.000000 9.293643\nAl H O\n8 24 24\ndirect\n0.834522 0.031515 0.513322 Al\n0.334522 0.468485 0.486678 Al\n0.165478 0.531514 0.986677 Al\n0.665478 0.968485 0.013322 Al\n0.165478 0.968485 0.486678 Al\n0.665478 0.531514 0.513322 Al\n0.834522 0.468485 0.013322 Al\n0.334522 0.031515 0.986677 Al\n0.887490 0.840812 0.189329 H\n0.387490 0.659187 0.810670 H\n0.309143 0.170500 0.695559 H\n0.809143 0.329500 0.304441 H\n0.309143 0.329500 0.195559 H\n0.690858 0.829500 0.304441 H\n0.190857 0.670500 0.695559 H\n0.612510 0.159187 0.689329 H\n0.809143 0.170500 0.804441 H\n0.690858 0.670500 0.804441 H\n0.112510 0.340812 0.310670 H\n0.190857 0.829500 0.195559 H\n0.112510 0.159187 0.810670 H\n0.612510 0.340812 0.189329 H\n0.960713 0.672925 0.389600 H\n0.539288 0.327074 0.889600 H\n0.039288 0.172926 0.110400 H\n0.539288 0.172926 0.389600 H\n0.460712 0.827074 0.610400 H\n0.460712 0.672925 0.110400 H\n0.960713 0.827074 0.889600 H\n0.887490 0.659187 0.689329 H\n0.387490 0.840812 0.310670 H\n0.039288 0.327074 0.610400 H\n0.171125 0.643632 0.592051 O\n0.196133 0.270580 0.370218 O\n0.671125 0.856367 0.407948 O\n0.171125 0.856367 0.092052 O\n0.671125 0.643632 0.907948 O\n0.828876 0.356367 0.407948 O\n0.328876 0.143632 0.592051 O\n0.303867 0.729419 0.870218 O\n0.803867 0.770580 0.129782 O\n0.696133 0.229419 0.629782 O\n0.696133 0.270580 0.129782 O\n0.016744 0.135841 0.612410 O\n0.303867 0.770580 0.370218 O\n0.803867 0.729419 0.629782 O\n0.983256 0.635840 0.887589 O\n0.483256 0.864159 0.112410 O\n0.516744 0.364159 0.387590 O\n0.016744 0.364159 0.112410 O\n0.516744 0.135841 0.887589 O\n0.983256 0.864159 0.387590 O\n0.483256 0.635840 0.612410 O\n0.328876 0.356367 0.092052 O\n0.196133 0.229419 0.870218 O\n0.828876 0.143632 0.907948 O\n",
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{
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"updated_at": "2022-09-04T14:37:56.204676Z",
"structure_string": "Al4 H12 O12\n1.0\n5.046184 0.000000 0.653385\n0.000000 8.706653 0.000000\n0.588161 0.000000 4.752855\nAl H O\n4 12 12\ndirect\n0.045451 0.333994 0.970986 Al\n0.454548 0.833994 0.029015 Al\n0.545451 0.166006 0.970985 Al\n0.954547 0.666006 0.029014 Al\n0.771638 0.181060 0.388796 H\n0.875225 0.958500 0.785919 H\n0.726924 0.883434 0.394675 H\n0.624773 0.458501 0.214080 H\n0.728360 0.681060 0.611204 H\n0.773075 0.383434 0.605325 H\n0.375226 0.541499 0.785920 H\n0.273075 0.116566 0.605326 H\n0.226924 0.616565 0.394675 H\n0.124774 0.041499 0.214081 H\n0.228361 0.818939 0.611204 H\n0.271639 0.318939 0.388797 H\n0.697989 0.802575 0.261779 O\n0.802010 0.302575 0.738221 O\n0.677048 0.669349 0.821746 O\n0.688016 0.981535 0.773784 O\n0.311983 0.018465 0.226216 O\n0.302010 0.197425 0.738222 O\n0.197989 0.697424 0.261779 O\n0.177048 0.830650 0.821747 O\n0.188017 0.518465 0.773784 O\n0.822951 0.169349 0.178253 O\n0.322951 0.330650 0.178254 O\n0.811982 0.481535 0.226216 O\n",
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{
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"created_at": "2022-09-04T14:38:06.714849Z",
"updated_at": "2022-09-04T14:38:06.714877Z",
"structure_string": "Al8 H24 O24\n1.0\n5.075468 0.000000 -0.027961\n0.000000 8.726173 0.000000\n-0.009479 0.000000 9.323782\nAl H O\n8 24 24\ndirect\n0.463619 0.832864 0.503582 Al\n0.029212 0.334991 0.496389 Al\n0.963619 0.667136 0.003583 Al\n0.529212 0.165009 0.996389 Al\n0.036381 0.332864 0.996417 Al\n0.970788 0.665009 0.503611 Al\n0.470788 0.834990 0.003611 Al\n0.536381 0.167136 0.496418 Al\n0.825726 0.204360 0.710052 H\n0.355928 0.598092 0.153338 H\n0.046042 0.505530 0.289396 H\n0.546042 0.994469 0.789396 H\n0.455752 0.419053 0.615151 H\n0.544248 0.580947 0.384849 H\n0.325726 0.295640 0.210052 H\n0.644072 0.401908 0.846662 H\n0.674274 0.704360 0.789948 H\n0.453958 0.005531 0.210604 H\n0.812669 0.958464 0.371010 H\n0.735735 0.765943 0.215647 H\n0.955753 0.080947 0.115151 H\n0.855928 0.901908 0.653338 H\n0.235734 0.734056 0.715647 H\n0.687331 0.458465 0.128990 H\n0.144072 0.098092 0.346662 H\n0.264265 0.234056 0.784353 H\n0.044247 0.919052 0.884848 H\n0.312669 0.541535 0.871010 H\n0.174274 0.795640 0.289948 H\n0.764266 0.265944 0.284353 H\n0.187331 0.041535 0.628990 H\n0.953958 0.494469 0.710604 H\n0.142026 0.827290 0.390556 O\n0.354098 0.323773 0.603988 O\n0.371881 0.012381 0.611861 O\n0.857974 0.172709 0.609444 O\n0.642026 0.672709 0.890556 O\n0.275150 0.696033 0.618223 O\n0.775371 0.807575 0.618094 O\n0.724850 0.303967 0.381777 O\n0.724629 0.307575 0.881906 O\n0.645903 0.676226 0.396012 O\n0.128119 0.512381 0.888139 O\n0.127459 0.510351 0.386220 O\n0.871881 0.487618 0.111861 O\n0.224850 0.196033 0.881777 O\n0.224629 0.192425 0.381906 O\n0.775150 0.803966 0.118223 O\n0.275371 0.692425 0.118094 O\n0.627459 0.989648 0.886220 O\n0.372541 0.010352 0.113779 O\n0.628119 0.987618 0.388139 O\n0.145902 0.823773 0.896012 O\n0.872541 0.489648 0.613779 O\n0.854098 0.176226 0.103988 O\n0.357974 0.327291 0.109444 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-H-O",
"density": 2.509365422944332,
"density_atomic": 0.1356120983476387,
"volume": 412.9425079497347,
"volume_molar": 4.44071055117986,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.4483790428571437,
"spacegroup": 14
},
{
"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",
"nsites": 14,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-H-O",
"density": 2.5017372843218455,
"density_atomic": 0.13519985552496194,
"volume": 103.55040651219616,
"volume_molar": 4.454250884083328,
"formula_full": "Al2 H6 O6",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.4491733285714288,
"spacegroup": 2
}
]
}