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{
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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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"elements": [
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],
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"volume": 391.0474686706712,
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"formula_full": "Al1 In3 Cu4 Se8",
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{
"id": "jvasp-111849",
"created_at": "2022-09-04T14:38:42.340413Z",
"updated_at": "2022-09-04T14:38:42.340440Z",
"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",
"nsites": 12,
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"elements": [
"Al",
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"N"
],
"chemical_system": "Al-In-N",
"density": 5.935967597333171,
"density_atomic": 0.07182061698158533,
"volume": 167.08294225705103,
"volume_molar": 8.384974973890944,
"formula_full": "Al2 In4 N6",
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"spacegroup": 36
},
{
"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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"elements": [
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"I",
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],
"chemical_system": "Al-Cl-I",
"density": 2.657110807026704,
"density_atomic": 0.034918320422013586,
"volume": 458.2121879468494,
"volume_molar": 17.24636433602189,
"formula_full": "Al2 I2 Cl12",
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"spacegroup": 4
},
{
"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",
"nsites": 16,
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"elements": [
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],
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"density": 4.11748872185753,
"density_atomic": 0.02432808819874354,
"volume": 657.676010925772,
"volume_molar": 24.75385945168935,
"formula_full": "Al4 I12",
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"spacegroup": 14
},
{
"id": "jvasp-29833",
"created_at": "2022-09-04T14:37:38.502355Z",
"updated_at": "2022-09-04T14:37:38.502376Z",
"structure_string": "Al4 H12 O12\n1.0\n-4.271626 2.301107 4.737010\n4.447331 -2.393977 5.431589\n4.209207 2.498453 -6.446661\nAl H O\n4 12 12\ndirect\n0.472360 0.835363 0.303943 Al\n0.527703 0.164634 0.696076 Al\n-0.008911 0.670387 0.653933 Al\n0.008973 0.329610 0.346086 Al\n0.810101 0.598165 0.827051 H\n0.189960 0.401831 0.172968 H\n0.677155 0.908544 0.166937 H\n0.634985 0.829603 0.689313 H\n0.365079 0.170394 0.310707 H\n0.322907 0.091452 0.833082 H\n0.172615 0.714630 0.475048 H\n0.398875 0.465209 0.075101 H\n0.601188 0.534788 0.924919 H\n0.930147 0.943948 0.126401 H\n0.069916 0.056049 0.873618 H\n0.827448 0.285367 0.524971 H\n0.526800 0.189021 0.930496 O\n0.473264 0.810977 0.069524 O\n0.453140 0.867258 0.538988 O\n0.546923 0.132739 0.461031 O\n0.956914 0.388541 0.555356 O\n0.520013 0.438021 0.742315 O\n0.480050 0.561976 0.257704 O\n0.021821 0.057895 0.309677 O\n0.978243 0.942102 0.690343 O\n0.029666 0.283215 0.103583 O\n0.043150 0.611456 0.444664 O\n0.970399 0.716784 0.896437 O\n",
"nsites": 28,
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],
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"density": 2.4555573053695223,
"density_atomic": 0.13270417921169456,
"volume": 210.99561570953523,
"volume_molar": 4.538018919806031,
"formula_full": "Al4 H12 O12",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
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"spacegroup": 2
},
{
"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",
"nsites": 14,
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"spacegroup": 2
},
{
"id": "jvasp-97504",
"created_at": "2022-09-04T14:38:11.609822Z",
"updated_at": "2022-09-04T14:38:11.609847Z",
"structure_string": "Al8 H24 O24\n1.0\n8.703333 0.000000 0.000000\n0.000000 5.052889 -0.015184\n0.000000 0.028755 9.264123\nAl H O\n8 24 24\ndirect\n0.334536 0.968528 0.486850 Al\n0.665464 0.031472 0.513150 Al\n0.834536 0.531472 0.513150 Al\n0.165464 0.468528 0.486850 Al\n0.834538 0.968445 0.013153 Al\n0.165462 0.031554 0.986847 Al\n0.334538 0.531554 0.986847 Al\n0.665462 0.468445 0.013153 Al\n0.460841 0.173566 0.110782 H\n0.539158 0.826434 0.889218 H\n0.691202 0.170610 0.804513 H\n0.308798 0.829389 0.195487 H\n0.387972 0.158543 0.811726 H\n0.887971 0.341456 0.188274 H\n0.112028 0.658543 0.811727 H\n0.039159 0.673566 0.110782 H\n0.612028 0.841456 0.188274 H\n0.191202 0.329389 0.195487 H\n0.960841 0.326434 0.889218 H\n0.808798 0.670610 0.804513 H\n0.387977 0.341551 0.311701 H\n0.612023 0.658448 0.688299 H\n0.960903 0.173563 0.389243 H\n0.539096 0.673563 0.389243 H\n0.460903 0.326437 0.610757 H\n0.191226 0.170672 0.695487 H\n0.039097 0.826437 0.610757 H\n0.691225 0.329328 0.304513 H\n0.308774 0.670672 0.695487 H\n0.887977 0.158448 0.688299 H\n0.112023 0.841551 0.311702 H\n0.808774 0.829328 0.304513 H\n0.196385 0.729758 0.870129 O\n0.983306 0.135084 0.887050 O\n0.803614 0.270242 0.129871 O\n0.829505 0.643050 0.907957 O\n0.170494 0.356949 0.092043 O\n0.329506 0.856949 0.092044 O\n0.670494 0.143050 0.907956 O\n0.516693 0.635084 0.887050 O\n0.483307 0.364915 0.112950 O\n0.016693 0.864916 0.112950 O\n0.696368 0.729644 0.629863 O\n0.829496 0.856879 0.407951 O\n0.196368 0.770355 0.370137 O\n0.803631 0.229644 0.629863 O\n0.329496 0.643120 0.592049 O\n0.670504 0.356879 0.407951 O\n0.170504 0.143120 0.592049 O\n0.483330 0.135070 0.612953 O\n0.516670 0.864930 0.387047 O\n0.983330 0.364929 0.387047 O\n0.016670 0.635070 0.612953 O\n0.303614 0.229758 0.870129 O\n0.303632 0.270355 0.370137 O\n0.696385 0.770242 0.129871 O\n",
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"density_atomic": 0.13745302602954756,
"volume": 407.41191094593995,
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"formula_full": "Al8 H24 O24",
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"spacegroup": 61
},
{
"id": "jvasp-29795",
"created_at": "2022-09-04T14:37:12.079464Z",
"updated_at": "2022-09-04T14:37:12.079485Z",
"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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{
"id": "jvasp-29851",
"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",
"nsites": 56,
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"volume": 408.7965127484081,
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"formula_full": "Al8 H24 O24",
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"formula_anonymous": "AB3C3",
"energy_above_hull": 2.452403328571429,
"spacegroup": 1
},
{
"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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"formula_full": "Al2 H6 O6",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
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"spacegroup": 8
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{
"id": "jvasp-29855",
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}