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{
"id": "jvasp-61703",
"created_at": "2022-09-04T14:35:50.643442Z",
"updated_at": "2022-09-04T14:35:50.643466Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335712 4.335713 4.469798\n4.335712 -4.335713 4.469798\n4.335713 4.335712 -4.469798\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.985182 0.028049 0.650940 Na\n0.377108 0.334241 0.349059 Na\n0.971951 0.622892 0.957134 Na\n0.665759 0.014818 0.042866 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.749680 0.509571 0.267977 Si\n0.241594 0.481702 0.732022 Si\n0.518297 0.250320 0.759891 Si\n0.490429 0.758406 0.240109 Si\n0.000000 0.000000 0.000000 Cl\n0.410750 0.693817 0.982185 O\n0.571434 0.589250 0.283067 O\n0.690292 0.996926 0.389168 O\n0.698877 0.309709 0.306634 O\n0.003074 0.392242 0.693365 O\n0.990084 0.717176 0.433470 O\n0.283706 0.556613 0.566529 O\n0.282824 0.716294 0.272907 O\n0.443387 0.009916 0.727093 O\n0.306183 0.288367 0.716933 O\n0.711633 0.428566 0.017815 O\n0.607758 0.301123 0.610831 O\n",
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{
"id": "jvasp-61109",
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"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335948 4.335948 4.469422\n4.335948 -4.335948 4.469422\n4.335948 4.335948 -4.469422\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.665778 0.622904 0.650903 Na\n0.972001 0.014875 0.349098 Na\n0.985125 0.334222 0.957127 Na\n0.377096 0.027999 0.042874 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.518282 0.758391 0.267962 Si\n0.490429 0.250319 0.732038 Si\n0.241610 0.509572 0.759891 Si\n0.749681 0.481718 0.240110 Si\n0.000000 0.000000 0.000000 Cl\n0.571441 0.288382 0.982199 O\n0.711618 0.693817 0.283058 O\n0.698865 0.392234 0.389157 O\n0.607765 0.996923 0.306631 O\n0.690292 0.301135 0.693370 O\n0.443359 0.716274 0.433451 O\n0.282825 0.009910 0.566550 O\n0.990090 0.556640 0.272915 O\n0.283726 0.717175 0.727085 O\n0.410759 0.428560 0.716942 O\n0.306183 0.589241 0.017801 O\n0.003077 0.309708 0.610843 O\n",
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"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
"formula_reduced": "Na4BeAlSi4ClO12",
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{
"id": "jvasp-62112",
"created_at": "2022-09-04T14:36:17.828182Z",
"updated_at": "2022-09-04T14:36:17.828208Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335747 4.335747 4.469991\n4.335747 -4.335747 4.469991\n4.335747 4.335747 -4.469991\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.971952 0.014792 0.349069 Na\n0.665724 0.622883 0.650932 Na\n0.377117 0.028048 0.042840 Na\n0.985208 0.334276 0.957161 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.490436 0.250312 0.732035 Si\n0.518277 0.758403 0.267966 Si\n0.749689 0.481723 0.240125 Si\n0.241597 0.509564 0.759876 Si\n0.000000 0.000000 0.000000 Cl\n0.306182 0.589261 0.017795 O\n0.410739 0.428534 0.716922 O\n0.003079 0.309719 0.610821 O\n0.690281 0.301101 0.693360 O\n0.607741 0.996921 0.306641 O\n0.282831 0.009918 0.566573 O\n0.443346 0.716259 0.433428 O\n0.283742 0.717170 0.727088 O\n0.990082 0.556654 0.272913 O\n0.711613 0.693818 0.283079 O\n0.571467 0.288388 0.982206 O\n0.698899 0.392259 0.389180 O\n",
"nsites": 23,
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"elements": [
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],
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{
"id": "jvasp-29727",
"created_at": "2022-09-04T14:37:56.881482Z",
"updated_at": "2022-09-04T14:37:56.881507Z",
"structure_string": "Fe2 P2 H10 C2 O8\n1.0\n4.648983 -0.029304 -0.000177\n-0.034807 5.481228 0.000302\n-0.000540 0.000805 8.379631\nFe P H C O\n2 2 10 2 8\ndirect\n0.749477 0.506896 0.012013 Fe\n0.249478 0.006899 0.987996 Fe\n0.667586 0.005285 0.193083 P\n0.167487 0.505359 0.806922 P\n0.182522 0.622026 0.183939 H\n0.157785 0.663812 0.539475 H\n0.659170 0.162704 0.460835 H\n0.336350 -0.003533 0.410457 H\n0.600831 0.841658 0.795843 H\n0.161948 0.337311 0.543327 H\n0.682482 0.122008 0.816052 H\n0.836138 0.495802 0.589592 H\n0.101060 0.341632 0.204099 H\n0.661091 0.836179 0.456350 H\n0.571932 0.000086 0.400357 C\n0.071715 0.500480 0.599653 C\n0.518375 0.007322 0.799324 O\n0.521769 0.230831 0.110910 O\n0.018492 0.507256 0.200658 O\n0.021723 0.730852 0.889124 O\n0.018235 0.278023 0.889966 O\n0.494677 0.511599 0.818580 O\n0.994772 0.011525 0.181424 O\n0.518294 0.778011 0.110016 O\n",
"nsites": 24,
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"elements": [
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],
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"formula_full": "Fe2 P2 H10 C2 O8",
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{
"id": "jvasp-40129",
"created_at": "2022-09-04T14:37:19.429499Z",
"updated_at": "2022-09-04T14:37:19.429525Z",
"structure_string": "Ca2 Re2 H8 Cl2 O12\n1.0\n3.516902 7.117475 -0.000000\n-3.516902 7.117475 -0.000000\n0.000000 -0.000000 6.686298\nCa Re H Cl O\n2 2 8 2 12\ndirect\n0.412099 0.412099 0.250000 Ca\n0.587901 0.587901 0.750000 Ca\n0.242818 0.242818 0.750000 Re\n0.757183 0.757183 0.250000 Re\n0.839427 0.251395 0.066386 H\n0.160576 0.748605 0.566386 H\n0.748605 0.160576 0.933615 H\n0.251395 0.839427 0.433614 H\n0.160576 0.748605 0.933615 H\n0.839427 0.251395 0.433614 H\n0.251395 0.839427 0.066386 H\n0.748605 0.160576 0.566386 H\n0.116890 0.116890 0.250000 Cl\n0.883111 0.883111 0.750000 Cl\n0.316479 0.316479 0.540371 O\n0.683522 0.683522 0.040371 O\n0.683522 0.683522 0.459630 O\n0.316479 0.316479 0.959630 O\n0.372191 0.969251 0.750000 O\n0.627810 0.030750 0.250000 O\n0.030750 0.627810 0.250000 O\n0.969251 0.372191 0.750000 O\n0.706062 0.293938 0.500000 O\n0.293938 0.706062 0.000000 O\n0.293938 0.706062 0.500000 O\n0.706062 0.293938 0.000000 O\n",
"nsites": 26,
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"elements": [
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],
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{
"id": "jvasp-88151",
"created_at": "2022-09-04T14:37:51.722585Z",
"updated_at": "2022-09-04T14:37:51.722608Z",
"structure_string": "K2 La2 Si2 C8 N16\n1.0\n6.869264 0.000000 0.000000\n0.000000 7.447070 0.000000\n0.000000 0.000000 9.658755\nK La Si C N\n2 2 2 8 16\ndirect\n0.922390 0.000000 0.000000 K\n0.077609 0.500000 0.500000 K\n0.259364 0.000000 0.500000 La\n0.740635 0.500000 0.000000 La\n0.752573 0.000000 0.500000 Si\n0.247426 0.500000 0.000000 Si\n0.631973 0.170268 0.730313 C\n0.631973 0.829732 0.269687 C\n0.876933 0.216653 0.299761 C\n0.123067 0.283347 0.799761 C\n0.368027 0.329732 0.230313 C\n0.368027 0.670268 0.769687 C\n0.876933 0.783347 0.700239 C\n0.123067 0.716654 0.200239 C\n0.593310 0.102512 0.612756 N\n0.593310 0.897488 0.387243 N\n0.406690 0.397488 0.112757 N\n0.086560 0.359216 0.914574 N\n0.850252 0.709458 0.808103 N\n0.850252 0.290542 0.191897 N\n0.149747 0.209458 0.691896 N\n0.913439 0.140784 0.414574 N\n0.334745 0.732880 0.658349 N\n0.334745 0.267120 0.341651 N\n0.149747 0.790542 0.308103 N\n0.665254 0.767120 0.158349 N\n0.665254 0.232880 0.841651 N\n0.406690 0.602512 0.887243 N\n0.086560 0.640784 0.085426 N\n0.913439 0.859216 0.585425 N\n",
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"formula_full": "K2 La2 Si2 C8 N16",
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{
"id": "jvasp-86693",
"created_at": "2022-09-04T14:36:07.582389Z",
"updated_at": "2022-09-04T14:36:07.582402Z",
"structure_string": "Rb1 La1 Si1 C4 N8\n1.0\n5.935581 -0.000164 3.361161\n2.967387 5.978206 1.681003\n0.022136 0.000483 6.882291\nRb La Si C N\n1 1 1 4 8\ndirect\n-0.000037 -0.000000 0.000002 Rb\n0.750004 0.500000 0.500000 La\n0.250000 0.499997 0.499994 Si\n0.558524 0.082547 0.543923 C\n0.897544 0.543969 0.917443 C\n0.358948 0.456035 0.082553 C\n0.184995 0.917453 0.456076 C\n0.516968 0.389986 0.898177 N\n0.994589 0.469720 0.722473 N\n0.282965 0.722447 0.530255 N\n0.535662 0.277559 0.469745 N\n0.092988 0.101872 0.390102 N\n0.584958 0.898126 0.609899 N\n0.186775 0.530280 0.277521 N\n0.805121 0.610016 0.101826 N\n",
"nsites": 15,
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"elements": [
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"density_atomic": 0.06153325423905445,
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"formula_full": "Rb1 La1 Si1 C4 N8",
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{
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"created_at": "2022-09-04T14:35:45.109304Z",
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"structure_string": "Y16 Al4 Si4 N4 O32\n1.0\n7.186791 0.000000 -2.505644\n0.000000 10.433638 0.000000\n-0.050460 0.000000 10.894393\nY Al Si N O\n16 4 4 4 32\ndirect\n0.824714 0.381094 0.929269 Y\n0.019103 0.400433 0.280473 Y\n0.980897 0.900433 0.219528 Y\n0.980897 0.599567 0.719528 Y\n0.019103 0.099567 0.780472 Y\n0.531509 0.409256 0.309256 Y\n0.468491 0.590745 0.690744 Y\n0.531509 0.090745 0.809256 Y\n0.468491 0.909256 0.190744 Y\n0.655085 0.627426 0.080517 Y\n0.655085 0.872574 0.580517 Y\n0.344915 0.372574 0.919483 Y\n0.824714 0.118906 0.429269 Y\n0.175285 0.618906 0.070731 Y\n0.175285 0.881094 0.570731 Y\n0.344915 0.127426 0.419483 Y\n0.737890 0.313762 0.631416 Al\n0.262110 0.813762 0.868584 Al\n0.262110 0.686238 0.368584 Al\n0.737890 0.186238 0.131416 Al\n0.156431 0.182621 0.113517 Si\n0.843569 0.682621 0.386483 Si\n0.843569 0.817379 0.886483 Si\n0.156431 0.317379 0.613517 Si\n0.952715 0.255126 0.612475 N\n0.047285 0.755126 0.887525 N\n0.047285 0.744874 0.387525 N\n0.952715 0.244874 0.112475 N\n0.421104 0.767964 0.019917 O\n0.421104 0.732036 0.519917 O\n0.578896 0.232036 0.980083 O\n0.180413 0.295745 0.470062 O\n0.819587 0.795745 0.029938 O\n0.819587 0.704255 0.529938 O\n0.566534 0.506007 0.893239 O\n0.433466 0.006007 0.606761 O\n0.578896 0.267964 0.480083 O\n0.566534 0.993994 0.393239 O\n0.433466 0.493993 0.106761 O\n0.924387 0.975797 0.601473 O\n0.075613 0.475797 0.898527 O\n0.180413 0.204255 0.970062 O\n0.315307 0.258664 0.234611 O\n0.282370 0.973495 0.821740 O\n0.684693 0.741337 0.765389 O\n0.315307 0.241336 0.734611 O\n0.747203 0.277067 0.272778 O\n0.252797 0.777067 0.227222 O\n0.252797 0.722933 0.727222 O\n0.747203 0.222933 0.772778 O\n0.194245 0.029911 0.160724 O\n0.805754 0.529911 0.339276 O\n0.805754 0.970089 0.839276 O\n0.194245 0.470089 0.660724 O\n0.717629 0.026505 0.178260 O\n0.282370 0.526505 0.321740 O\n0.075613 0.024203 0.398527 O\n0.717629 0.473495 0.678260 O\n0.684693 0.758664 0.265389 O\n0.924387 0.524203 0.101473 O\n",
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],
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"volume": 815.5900825756869,
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"formula_full": "Y16 Al4 Si4 N4 O32",
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},
{
"id": "jvasp-86093",
"created_at": "2022-09-04T14:35:40.779406Z",
"updated_at": "2022-09-04T14:35:40.779433Z",
"structure_string": "Rb1 La1 Si1 C4 N8\n1.0\n5.935384 0.000037 3.361248\n2.967867 5.977004 1.680417\n0.022499 -0.000249 6.881829\nRb La Si C N\n1 1 1 4 8\ndirect\n0.000011 -0.000001 0.000000 Rb\n0.750002 0.500001 0.500000 La\n0.249997 0.500002 0.499996 Si\n0.558462 0.082515 0.544098 C\n0.897439 0.544090 0.917496 C\n0.359024 0.455908 0.082507 C\n0.185076 0.917486 0.455904 C\n0.517059 0.389767 0.898106 N\n0.994564 0.469745 0.722513 N\n0.282906 0.722516 0.530278 N\n0.535702 0.277482 0.469717 N\n0.093197 0.101866 0.389735 N\n0.584799 0.898135 0.610268 N\n0.186820 0.530261 0.277494 N\n0.804944 0.610226 0.101893 N\n",
"nsites": 15,
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"elements": [
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],
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"density_atomic": 0.06155469405796815,
"volume": 243.68572096019176,
"volume_molar": 9.783398085495712,
"formula_full": "Rb1 La1 Si1 C4 N8",
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},
{
"id": "jvasp-85698",
"created_at": "2022-09-04T14:35:43.247497Z",
"updated_at": "2022-09-04T14:35:43.247524Z",
"structure_string": "Ca2 Si2 Sn2 O10\n1.0\n6.647830 -0.064934 -2.809800\n-0.044925 4.526417 3.397631\n0.028845 -4.466036 3.295044\nCa Si Sn O\n2 2 2 10\ndirect\n0.781296 0.829742 0.151371 Ca\n0.218702 0.170257 0.848628 Ca\n0.252088 0.822539 0.187002 Si\n0.747910 0.177460 0.812997 Si\n0.499999 0.499999 0.499999 Sn\n-0.000001 0.499999 0.499999 Sn\n0.248907 0.414866 0.595601 O\n0.751091 0.585133 0.404398 O\n0.073138 0.750976 0.903986 O\n0.926861 0.249023 0.096013 O\n0.403970 0.112210 0.230449 O\n0.596029 0.887789 0.769549 O\n0.627682 0.390749 0.818408 O\n0.372316 0.609250 0.181590 O\n0.865726 0.166911 0.585713 O\n0.134272 0.833088 0.414285 O\n",
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],
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"volume": 199.81160159484944,
"volume_molar": 7.5205849392826485,
"formula_full": "Ca2 Si2 Sn2 O10",
"formula_reduced": "CaSiSnO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
},
{
"id": "jvasp-97657",
"created_at": "2022-09-04T14:35:44.953120Z",
"updated_at": "2022-09-04T14:35:44.953137Z",
"structure_string": "Rb4 V4 P4 O20\n1.0\n7.586146 0.000000 0.000000\n0.000000 7.840840 0.000000\n0.000000 0.000000 8.403173\nRb V P O\n4 4 4 20\ndirect\n0.370984 0.708487 0.480978 Rb\n0.129016 0.208487 0.519022 Rb\n0.870985 0.291513 0.019022 Rb\n0.629016 0.791513 0.980978 Rb\n0.137002 0.792129 0.872255 V\n0.637002 0.207871 0.627745 V\n0.862999 0.707871 0.372255 V\n0.362999 0.292129 0.127745 V\n0.624976 0.068045 0.343636 P\n0.375024 0.431955 0.843636 P\n0.875025 0.568045 0.656364 P\n0.124976 0.931955 0.156364 P\n0.821208 0.570126 0.233181 O\n0.678793 0.070126 0.766819 O\n0.321208 0.429874 0.266819 O\n0.062599 0.856231 0.316744 O\n0.312798 0.614755 0.811547 O\n0.187202 0.114755 0.188452 O\n0.521116 0.420893 0.974257 O\n0.271778 0.821172 0.075468 O\n0.021115 0.579107 0.525743 O\n0.478885 0.079107 0.474257 O\n0.687202 0.885245 0.311548 O\n0.437402 0.356231 0.683256 O\n0.937402 0.643769 0.816743 O\n0.562599 0.143769 0.183256 O\n0.728223 0.678828 0.575468 O\n0.178793 0.929874 0.733181 O\n0.228223 0.321172 0.924531 O\n0.771778 0.178828 0.424532 O\n0.978885 0.920893 0.025743 O\n0.812798 0.385245 0.688452 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"V",
"P",
"O"
],
"chemical_system": "O-P-Rb-V",
"density": 3.287355634569377,
"density_atomic": 0.06402106364221802,
"volume": 499.8354944371454,
"volume_molar": 9.406499076077145,
"formula_full": "Rb4 V4 P4 O20",
"formula_reduced": "RbVPO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.3794208999999995,
"spacegroup": 19
},
{
"id": "jvasp-9487",
"created_at": "2022-09-04T14:38:27.586209Z",
"updated_at": "2022-09-04T14:38:27.586230Z",
"structure_string": "Ti2 Zn2 Si2 O10\n1.0\n5.429903 -0.032013 0.007963\n-0.698068 5.384952 -0.006256\n-2.128784 -2.390304 6.590331\nTi Zn Si O\n2 2 2 10\ndirect\n0.006505 0.493682 0.506379 Ti\n0.991512 0.508617 0.006400 Ti\n0.822898 0.912522 0.355583 Zn\n0.410447 0.325306 0.855731 Zn\n0.325290 0.137402 0.230899 Si\n0.635331 0.827489 0.730797 Si\n0.272548 0.321893 0.086006 O\n0.135564 0.186960 0.371230 O\n0.684968 0.637967 0.871305 O\n0.820062 0.774928 0.586095 O\n0.324056 0.737585 0.584251 O\n0.696609 0.141287 0.866917 O\n0.639090 0.198920 0.367130 O\n0.235736 0.826055 0.084569 O\n0.069892 0.396490 0.731891 O\n0.894021 0.571918 0.231779 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ti",
"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-Ti-Zn",
"density": 3.8174596651642183,
"density_atomic": 0.08308433408136032,
"volume": 192.57541360723917,
"volume_molar": 7.248226547862586,
"formula_full": "Ti2 Zn2 Si2 O10",
"formula_reduced": "TiZnSiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.2046381041666665,
"spacegroup": 9
}
]
}