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{
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"results": [
{
"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",
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{
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"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335809 4.335810 4.469804\n4.335809 -4.335810 4.469804\n4.335810 4.335809 -4.469804\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.985175 0.028024 0.650905 Na\n0.377119 0.334270 0.349095 Na\n0.971975 0.622880 0.957151 Na\n0.665729 0.014824 0.042849 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.749684 0.509564 0.267965 Si\n0.241600 0.481719 0.732035 Si\n0.518281 0.250316 0.759881 Si\n0.490435 0.758400 0.240119 Si\n0.000000 0.000000 0.000000 Cl\n0.410749 0.693816 0.982198 O\n0.571448 0.589250 0.283066 O\n0.690295 0.996920 0.389168 O\n0.698872 0.309704 0.306625 O\n0.003080 0.392247 0.693375 O\n0.990084 0.717170 0.433443 O\n0.283726 0.556641 0.566557 O\n0.282829 0.716273 0.272914 O\n0.443359 0.009916 0.727086 O\n0.306184 0.288382 0.716934 O\n0.711617 0.428551 0.017802 O\n0.607753 0.301127 0.610832 O\n",
"nsites": 23,
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],
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"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
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},
{
"id": "jvasp-62221",
"created_at": "2022-09-04T14:35:48.117854Z",
"updated_at": "2022-09-04T14:35:48.117869Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335754 4.335754 4.469887\n4.335754 -4.335754 4.469887\n4.335754 4.335754 -4.469887\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.971973 0.014821 0.349070 Na\n0.665751 0.622904 0.650929 Na\n0.377096 0.028027 0.042847 Na\n0.985179 0.334249 0.957152 Na\n0.750000 0.250000 0.499999 Be\n0.250000 0.750000 0.499999 Al\n0.490437 0.250319 0.732033 Si\n0.518286 0.758404 0.267966 Si\n0.749681 0.481714 0.240118 Si\n0.241596 0.509562 0.759881 Si\n0.000000 0.000000 0.000000 Cl\n0.306177 0.589250 0.017802 O\n0.410750 0.428551 0.716926 O\n0.003079 0.309702 0.610828 O\n0.690297 0.301127 0.693376 O\n0.607751 0.996921 0.306623 O\n0.282835 0.009919 0.566548 O\n0.443371 0.716287 0.433451 O\n0.283713 0.717164 0.727083 O\n0.990081 0.556630 0.272916 O\n0.711625 0.693823 0.283073 O\n0.571448 0.288375 0.982197 O\n0.698873 0.392249 0.389171 O\n",
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"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
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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",
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{
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"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",
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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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{
"id": "jvasp-97313",
"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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"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",
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"formula_full": "Rb1 La1 Si1 C4 N8",
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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",
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{
"id": "jvasp-86025",
"created_at": "2022-09-04T14:36:06.348479Z",
"updated_at": "2022-09-04T14:36:06.348489Z",
"structure_string": "Mn2 V2 Bi2 O10\n1.0\n5.071000 0.015877 -1.672564\n-1.520114 6.324857 -2.366398\n-0.048005 -0.004578 6.978113\nMn V Bi O\n2 2 2 10\ndirect\n0.324533 0.361696 0.224934 Mn\n0.675469 0.638305 0.775066 Mn\n0.654902 0.182090 0.885174 V\n0.345100 0.817911 0.114827 V\n0.089230 0.758414 0.524609 Bi\n0.910772 0.241587 0.475391 Bi\n0.228614 0.649589 0.224760 O\n0.429389 0.086113 0.293951 O\n0.632609 0.757791 0.073511 O\n0.570613 0.913888 0.706050 O\n0.727925 0.500445 0.444635 O\n0.771388 0.350412 0.775240 O\n0.915694 0.217065 0.132953 O\n0.084309 0.782936 0.867047 O\n0.367393 0.242210 0.926489 O\n0.272077 0.499556 0.555365 O\n",
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"formula_full": "Mn2 V2 Bi2 O10",
"formula_reduced": "MnVBiO5",
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{
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"created_at": "2022-09-04T14:36:05.751470Z",
"updated_at": "2022-09-04T14:36:05.751495Z",
"structure_string": "V8 In8 Cu8 O40\n1.0\n6.218828 0.000000 0.000000\n0.000000 8.490461 -2.538691\n0.000000 0.010523 15.378040\nV In Cu O\n8 8 8 40\ndirect\n0.153483 0.069602 0.147621 V\n0.653483 0.930398 0.352379 V\n0.846517 0.930397 0.852379 V\n0.346517 0.069602 0.647621 V\n0.874064 0.323932 0.646825 V\n0.625937 0.323932 0.146825 V\n0.125936 0.676067 0.353175 V\n0.374064 0.676067 0.853175 V\n0.880726 0.624408 0.953173 In\n0.380726 0.375592 0.546827 In\n0.619274 0.624408 0.453173 In\n0.610413 0.296460 0.848144 In\n0.110413 0.703539 0.651855 In\n0.889587 0.296461 0.348145 In\n0.119274 0.375592 0.046827 In\n0.389587 0.703539 0.151856 In\n0.388426 0.286476 0.336222 Cu\n0.888426 0.713524 0.163778 Cu\n0.647361 0.933986 0.066192 Cu\n0.611575 0.713523 0.663778 Cu\n0.852640 0.933986 0.566192 Cu\n0.147361 0.066014 0.433808 Cu\n0.352639 0.066013 0.933808 Cu\n0.111574 0.286476 0.836222 Cu\n0.375963 0.721829 0.748530 O\n0.846577 0.766217 0.752624 O\n0.624038 0.278171 0.251470 O\n0.605411 0.370358 0.433783 O\n0.425021 0.028246 0.349269 O\n0.090679 0.447616 0.633986 O\n0.394589 0.629642 0.566217 O\n0.638085 0.420234 0.643390 O\n0.138085 0.579766 0.856610 O\n0.346577 0.233782 0.747376 O\n0.328277 0.286936 0.929484 O\n0.345909 0.137028 0.550573 O\n0.653423 0.766218 0.252624 O\n0.409321 0.447616 0.133986 O\n0.875695 0.055376 0.356672 O\n0.925021 0.971754 0.150731 O\n0.117515 0.849465 0.437664 O\n0.171723 0.286937 0.429484 O\n0.590679 0.552383 0.866014 O\n0.074980 0.028246 0.849269 O\n0.154091 0.137028 0.050573 O\n0.375694 0.944623 0.143328 O\n0.882485 0.150534 0.562336 O\n0.624306 0.055376 0.856672 O\n0.124306 0.944623 0.643328 O\n0.124037 0.721829 0.248530 O\n0.828277 0.713063 0.570516 O\n0.617516 0.150534 0.062336 O\n0.654091 0.862971 0.449427 O\n0.105411 0.629642 0.066217 O\n0.894590 0.370357 0.933783 O\n0.861916 0.420234 0.143390 O\n0.574980 0.971754 0.650731 O\n0.845909 0.862971 0.949427 O\n0.671723 0.713063 0.070516 O\n0.909321 0.552383 0.366014 O\n0.361916 0.579766 0.356610 O\n0.153423 0.233782 0.247376 O\n0.875963 0.278170 0.751470 O\n0.382485 0.849465 0.937664 O\n",
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"elements": [
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],
"chemical_system": "Cu-In-O-V",
"density": 5.059328302076763,
"density_atomic": 0.07880437357392754,
"volume": 812.1376656837538,
"volume_molar": 7.6418864675709175,
"formula_full": "V8 In8 Cu8 O40",
"formula_reduced": "VInCuO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.032521515,
"spacegroup": 14
},
{
"id": "jvasp-9476",
"created_at": "2022-09-04T14:38:30.441886Z",
"updated_at": "2022-09-04T14:38:30.441906Z",
"structure_string": "Ca2 Ti2 P2 O10\n1.0\n5.535560 -0.049955 0.007733\n-1.527625 5.326572 0.005198\n-1.616541 -2.132598 6.441040\nCa Ti P O\n2 2 2 10\ndirect\n0.336749 0.167788 0.757262 Ca\n0.669219 0.833352 0.259377 Ca\n0.002961 0.500567 0.508367 Ti\n0.002974 0.500538 0.008367 Ti\n0.682235 0.821873 0.758440 P\n0.323693 0.179237 0.258265 P\n0.671283 0.610038 0.872968 O\n0.894976 0.832974 0.644336 O\n0.334664 0.391072 0.143739 O\n0.110942 0.168148 0.372360 O\n0.593887 0.239892 0.422038 O\n0.264362 0.908759 0.095585 O\n0.412036 0.761237 0.594686 O\n0.741569 0.092336 0.921141 O\n0.922001 0.581170 0.258421 O\n0.083934 0.419935 0.758301 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "Ca-O-P-Ti",
"density": 3.4846284134387715,
"density_atomic": 0.08439722462727997,
"volume": 189.57969377144983,
"volume_molar": 7.135472507058538,
"formula_full": "Ca2 Ti2 P2 O10",
"formula_reduced": "CaTiPO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.312611469166667,
"spacegroup": 15
}
]
}