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{
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{
"id": "jvasp-85501",
"created_at": "2022-09-04T14:35:55.249260Z",
"updated_at": "2022-09-04T14:35:55.249287Z",
"structure_string": "Mo2 H4 O8\n1.0\n7.940088 -0.036492 0.862087\n-3.010875 5.135868 -1.716958\n0.327279 0.093862 3.730382\nMo H O\n2 4 8\ndirect\n0.800882 0.918067 0.766214 Mo\n0.236160 0.126152 0.152516 Mo\n0.069673 0.657178 0.227772 H\n0.832061 0.447956 0.702855 H\n0.726432 0.422239 0.359005 H\n0.221424 0.529596 0.634686 H\n0.554152 0.741189 0.784286 O\n0.483428 0.258532 0.108302 O\n0.152308 0.080791 0.697134 O\n0.870922 0.905661 0.222030 O\n0.845036 0.233941 0.875819 O\n0.173760 0.774071 0.075968 O\n0.825286 0.548924 0.546396 O\n0.210381 0.422112 0.375488 O\n",
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{
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"created_at": "2022-09-04T14:36:54.322490Z",
"updated_at": "2022-09-04T14:36:54.322507Z",
"structure_string": "Mo2 H4 O8\n1.0\n3.697273 -0.059734 -0.227990\n1.519214 6.242075 -0.221294\n1.107382 2.712305 6.633444\nMo H O\n2 4 8\ndirect\n0.232213 0.148190 0.792003 Mo\n0.782853 0.839590 0.205502 Mo\n0.485132 0.227552 0.320584 H\n0.529934 0.760235 0.676920 H\n0.228390 0.663239 0.838002 H\n0.786695 0.324540 0.159508 H\n0.261294 0.241081 0.538783 O\n0.753754 0.746694 0.458723 O\n0.260136 0.929251 0.130116 O\n0.754935 0.058532 0.867390 O\n0.122648 0.396926 0.839155 O\n0.892434 0.590857 0.158348 O\n0.372548 0.785635 0.788026 O\n0.642546 0.202140 0.209491 O\n",
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"volume": 156.56324838454404,
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"spacegroup": 2
},
{
"id": "jvasp-54725",
"created_at": "2022-09-04T14:36:42.057873Z",
"updated_at": "2022-09-04T14:36:42.057903Z",
"structure_string": "Mo2 H8 O10\n1.0\n4.038469 -0.136300 0.030474\n-1.396882 6.420894 0.078539\n-0.129545 -0.237742 7.498284\nMo H O\n2 8 10\ndirect\n0.921169 0.006835 0.749792 Mo\n0.078832 -0.006835 0.250207 Mo\n0.239511 0.375654 0.153284 H\n0.266431 0.381060 0.646886 H\n0.760490 0.624346 0.846715 H\n0.733571 0.618940 0.353113 H\n0.331427 0.414536 0.404074 H\n0.338749 0.419062 0.903498 H\n0.661252 0.580938 0.096501 H\n0.668574 0.585464 0.595925 H\n0.123858 0.295490 0.260268 O\n0.000000 0.000000 0.000000 O\n0.000001 0.000000 0.500000 O\n0.500000 0.500000 -0.000000 O\n0.500001 0.500000 0.500000 O\n0.497152 0.006478 0.752248 O\n0.502849 -0.006478 0.247751 O\n0.876144 0.704510 0.739731 O\n0.128041 0.301962 0.750888 O\n0.871960 0.698037 0.249111 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.0949248899259074,
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"volume": 193.11948908376496,
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"formula_full": "Mo2 H8 O10",
"formula_reduced": "MoH4O5",
"formula_anonymous": "AB4C5",
"energy_above_hull": 3.26447734,
"spacegroup": 2
},
{
"id": "jvasp-51004",
"created_at": "2022-09-04T14:36:41.033286Z",
"updated_at": "2022-09-04T14:36:41.033317Z",
"structure_string": "Mo2 H4 O8\n1.0\n3.846455 0.134229 -0.285071\n1.707719 5.453022 -0.221208\n0.628762 2.194848 7.061579\nMo H O\n2 4 8\ndirect\n0.158950 0.094159 0.775143 Mo\n0.812140 0.906016 0.230705 Mo\n0.230212 0.522051 0.830104 H\n0.740849 0.478117 0.175734 H\n0.677649 0.626393 0.826090 H\n0.293419 0.373787 0.179750 H\n0.126128 0.196942 0.539495 O\n0.845006 0.803237 0.466354 O\n0.253266 0.935991 0.163510 O\n0.717806 0.064197 0.842326 O\n0.075018 0.406374 0.838390 O\n0.896043 0.593801 0.167463 O\n0.407828 0.731225 0.821161 O\n0.563248 0.268964 0.184696 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.094432333888824,
"volume": 148.25430468002963,
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"formula_full": "Mo2 H4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 2
},
{
"id": "jvasp-108827",
"created_at": "2022-09-04T14:38:49.608567Z",
"updated_at": "2022-09-04T14:38:49.608599Z",
"structure_string": "Mo2 H1 O6\n1.0\n7.886037 0.047847 -0.015021\n6.969136 3.690935 -0.015021\n-0.008213 -0.002067 3.807380\nMo H O\n2 1 6\ndirect\n0.907420 0.907422 0.240113 Mo\n0.090978 0.090977 0.743727 Mo\n0.241669 0.241667 0.980526 H\n0.085851 0.085850 0.244262 O\n0.945182 0.945184 0.741193 O\n0.427286 0.427287 0.241293 O\n0.575812 0.575812 0.744383 O\n0.797993 0.797995 0.231379 O\n0.213809 0.213808 0.747825 O\n",
"nsites": 9,
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"elements": [
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"density": 4.378825302658949,
"density_atomic": 0.08215368167986263,
"volume": 109.5507811210616,
"volume_molar": 7.33033582532204,
"formula_full": "Mo2 H1 O6",
"formula_reduced": "Mo2HO6",
"formula_anonymous": "AB2C6",
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"spacegroup": 8
},
{
"id": "jvasp-109705",
"created_at": "2022-09-04T14:38:27.767194Z",
"updated_at": "2022-09-04T14:38:27.767218Z",
"structure_string": "Mo2 H2 O6\n1.0\n8.130342 0.184360 0.347546\n7.156351 3.863042 0.347546\n0.090198 0.023881 3.744812\nMo H O\n2 2 6\ndirect\n0.103430 0.070664 0.238027 Mo\n0.929336 0.896570 0.761974 Mo\n0.566496 0.955155 0.954700 H\n0.044844 0.433505 0.045301 H\n0.966138 0.932234 0.257165 O\n0.067766 0.033862 0.742837 O\n0.606378 0.571440 0.239877 O\n0.428560 0.393622 0.760125 O\n0.229827 0.182770 0.138266 O\n0.817231 0.770172 0.861736 O\n",
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"density_atomic": 0.08884750423328726,
"volume": 112.55240185186247,
"volume_molar": 6.778064068280005,
"formula_full": "Mo2 H2 O6",
"formula_reduced": "MoHO3",
"formula_anonymous": "ABC3",
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"spacegroup": 5
},
{
"id": "jvasp-54713",
"created_at": "2022-09-04T14:37:29.407128Z",
"updated_at": "2022-09-04T14:37:29.407164Z",
"structure_string": "Mo2 H4 O8\n1.0\n-3.856461 -0.052442 0.135605\n1.867629 5.411804 -0.311011\n-0.039734 -2.385314 -7.025105\nMo H O\n2 4 8\ndirect\n0.267336 0.094126 0.227882 Mo\n0.732663 0.905875 0.772119 Mo\n0.318351 0.626378 0.176900 H\n0.681648 0.373623 0.823101 H\n0.766495 0.521927 0.172901 H\n0.233504 0.478074 0.827100 H\n0.337136 0.197030 0.463609 O\n0.662863 0.802971 0.536392 O\n0.203694 0.935838 0.839281 O\n0.796305 0.064163 0.160720 O\n0.153339 0.731209 0.181895 O\n0.846660 0.268792 0.818107 O\n0.495652 0.406242 0.164531 O\n0.504347 0.593759 0.835470 O\n",
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},
{
"id": "jvasp-116808",
"created_at": "2022-09-04T14:38:45.451401Z",
"updated_at": "2022-09-04T14:38:45.451416Z",
"structure_string": "Mo2 H4 O8\n1.0\n3.657554 0.049959 0.537219\n1.016494 5.790771 2.552548\n-0.431153 -0.173825 7.206505\nMo H O\n2 4 8\ndirect\n0.229099 0.148256 0.791079 Mo\n0.785999 0.839530 0.206431 Mo\n0.482243 0.230551 0.317820 H\n0.532832 0.757225 0.679679 H\n0.227423 0.662654 0.836681 H\n0.787617 0.325128 0.160806 H\n0.255055 0.240082 0.537315 O\n0.760053 0.747732 0.460195 O\n0.261249 0.930359 0.130889 O\n0.753841 0.057402 0.866630 O\n0.117943 0.398158 0.837635 O\n0.897130 0.589606 0.159910 O\n0.375470 0.782563 0.790684 O\n0.639568 0.205220 0.206803 O\n",
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{
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"created_at": "2022-09-04T14:38:05.308941Z",
"updated_at": "2022-09-04T14:38:05.308951Z",
"structure_string": "Mo2 Pd2 H24 N8 O8\n1.0\n-3.732566 3.732770 7.773051\n3.732566 -3.732273 7.772812\n3.732566 3.732273 -7.772812\nMo Pd H N O\n2 2 24 8 8\ndirect\n0.875001 0.124999 0.750002 Mo\n0.124999 0.875002 0.249998 Mo\n0.375000 0.625001 0.750000 Pd\n0.625000 0.374999 0.250000 Pd\n0.014126 0.708348 0.528781 H\n0.679568 0.708347 0.194224 H\n0.708347 0.014119 0.028777 H\n0.485347 0.014122 0.805778 H\n0.679568 0.485345 0.971221 H\n0.708347 0.679569 0.694227 H\n0.485347 0.679569 0.471224 H\n0.985874 0.291653 0.471220 H\n0.320432 0.291653 0.805777 H\n0.291653 0.985881 0.971223 H\n0.014126 0.485346 0.305779 H\n0.985874 0.514655 0.694221 H\n0.514653 0.985878 0.194223 H\n0.309483 0.249644 0.440166 H\n0.249646 0.309480 0.940168 H\n0.869317 0.309478 0.559838 H\n0.309483 0.869317 0.059841 H\n0.750354 0.690521 0.059832 H\n0.690517 0.750357 0.559835 H\n0.130683 0.690522 0.440162 H\n0.690517 0.130683 0.940160 H\n0.514653 0.320431 0.528776 H\n0.291653 0.320432 0.305774 H\n0.320432 0.514656 0.028780 H\n0.651535 0.625605 0.025932 N\n0.099671 0.625604 0.474068 N\n0.625602 0.099669 0.974065 N\n0.625602 0.651536 0.525933 N\n0.348465 0.374396 0.974069 N\n0.900329 0.374397 0.525932 N\n0.374398 0.348464 0.474067 N\n0.374398 0.900331 0.025936 N\n0.255362 0.809496 0.445868 O\n0.190503 0.136368 0.445862 O\n0.136360 0.190503 0.945858 O\n0.744638 0.190505 0.554133 O\n0.190504 0.744642 0.054136 O\n0.809496 0.863632 0.554139 O\n0.863640 0.809498 0.054143 O\n0.809496 0.255359 0.945864 O\n",
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"density_atomic": 0.10157761963830658,
"volume": 433.1662836427295,
"volume_molar": 5.9286098467786426,
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},
{
"id": "jvasp-116787",
"created_at": "2022-09-04T14:38:41.789604Z",
"updated_at": "2022-09-04T14:38:41.789634Z",
"structure_string": "Mo2 H16 N4 O8\n1.0\n6.448911 0.094821 2.650853\n2.585621 5.908638 2.650853\n0.037619 0.024998 7.747169\nMo H N O\n2 16 4 8\ndirect\n0.208224 0.208225 0.245911 Mo\n0.791775 0.791776 0.754089 Mo\n0.058791 0.058792 0.761880 H\n0.941209 0.941209 0.238120 H\n0.683553 0.922311 0.306380 H\n0.316447 0.077690 0.693620 H\n0.922310 0.683554 0.306380 H\n0.870277 0.870277 0.092468 H\n0.129723 0.129723 0.907532 H\n0.077690 0.316447 0.693620 H\n0.272417 0.505370 0.382191 H\n0.505369 0.272417 0.382192 H\n0.727583 0.494631 0.617808 H\n0.333644 0.333644 0.881492 H\n0.666356 0.666356 0.118507 H\n0.530138 0.530139 0.823216 H\n0.469862 0.469862 0.176783 H\n0.494630 0.727583 0.617808 H\n0.854998 0.854998 0.237397 N\n0.145002 0.145002 0.762602 N\n0.611868 0.611868 0.698743 N\n0.388132 0.388132 0.301256 N\n0.353100 0.353100 -0.008894 O\n0.104859 0.104859 0.139887 O\n0.895141 0.895141 0.860112 O\n0.036479 0.621346 0.611767 O\n0.378654 0.963521 0.388233 O\n0.963520 0.378654 0.388233 O\n0.621346 0.036480 0.611767 O\n0.646900 0.646900 0.008893 O\n",
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],
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"density": 2.2258362919889723,
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"volume": 292.4651460238295,
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"formula_full": "Mo2 H16 N4 O8",
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},
{
"id": "jvasp-116577",
"created_at": "2022-09-04T14:38:44.061766Z",
"updated_at": "2022-09-04T14:38:44.061790Z",
"structure_string": "Mo2 H16 N4 O8\n1.0\n6.520187 0.021370 2.910813\n3.193702 5.684502 2.910813\n0.059441 0.034915 7.701757\nMo H N O\n2 16 4 8\ndirect\n0.832639 0.832639 0.724482 Mo\n0.167361 0.167361 0.275517 Mo\n0.909607 0.909606 0.254478 H\n0.090393 0.090394 0.745521 H\n0.095309 0.346599 0.695125 H\n0.904691 0.653401 0.304874 H\n0.346599 0.095310 0.695125 H\n0.139619 0.139620 0.913118 H\n0.860381 0.860381 0.086881 H\n0.653401 0.904690 0.304874 H\n0.416004 0.670570 0.638074 H\n0.670569 0.416004 0.638074 H\n0.583996 0.329431 0.361926 H\n0.563797 0.563797 0.158249 H\n0.436203 0.436203 0.841750 H\n0.420144 0.420144 0.206428 H\n0.579855 0.579856 0.793572 H\n0.329430 0.583996 0.361926 H\n0.167278 0.167279 0.761863 N\n0.832722 0.832721 0.238137 N\n0.476356 0.476356 0.271244 N\n0.523643 0.523644 0.728756 N\n0.680539 0.680540 0.908279 O\n0.929494 0.929495 0.832962 O\n0.070505 0.070506 0.167038 O\n0.363258 0.922619 0.423444 O\n0.077381 0.636743 0.576556 O\n0.636742 0.077381 0.576556 O\n0.922619 0.363258 0.423444 O\n0.319461 0.319461 0.091720 O\n",
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"elements": [
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],
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"volume": 283.61448613668244,
"volume_molar": 5.693221190300568,
"formula_full": "Mo2 H16 N4 O8",
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"formula_anonymous": "AB2C4D8",
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"spacegroup": 12
},
{
"id": "jvasp-18402",
"created_at": "2022-09-04T14:35:59.818270Z",
"updated_at": "2022-09-04T14:35:59.818290Z",
"structure_string": "Mo2 H2\n1.0\n1.463076 -2.534122 -0.000000\n1.463076 2.534122 0.000000\n0.000000 -0.000000 5.116431\nMo H\n2 2\ndirect\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.666668 0.333334 0.750000 H\n0.333334 0.666668 0.250000 H\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.486451932322034,
"density_atomic": 0.10543103465030537,
"volume": 37.93949298958544,
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"formula_full": "Mo2 H2",
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"spacegroup": 194
}
]
}