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{
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{
"id": "jvasp-87304",
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"structure_string": "Mg8 Si8 O24\n1.0\n5.492348 0.000000 0.000000\n0.000000 8.434219 0.000000\n0.000000 0.000000 9.549996\nMg Si O\n8 8 24\ndirect\n-0.017602 0.892924 0.694681 Mg\n0.942592 0.625364 0.537172 Mg\n0.017602 0.107076 0.194681 Mg\n0.517602 0.392924 0.194681 Mg\n0.057408 0.374636 0.037172 Mg\n0.557408 0.125364 0.037172 Mg\n0.482398 0.607076 0.694681 Mg\n0.442592 0.874636 0.537172 Mg\n0.254361 0.835943 0.964610 Si\n0.245639 0.335943 0.464610 Si\n0.745639 0.164057 0.464610 Si\n0.754362 0.664057 0.964610 Si\n0.285058 0.180878 0.756271 Si\n0.714943 0.819123 0.256271 Si\n0.785058 0.319123 0.756271 Si\n0.214942 0.680878 0.256271 Si\n0.025596 0.210910 0.405166 O\n0.245496 0.545215 0.136799 O\n0.529584 0.258889 0.840190 O\n0.765530 0.154377 0.635565 O\n0.745496 0.954785 0.136799 O\n0.322854 0.008005 0.900266 O\n0.789492 0.272770 0.129281 O\n0.234470 0.845624 0.135565 O\n0.254505 0.045215 0.636799 O\n0.474404 0.710910 0.905167 O\n0.029584 0.241111 0.840190 O\n0.210509 0.727230 0.629281 O\n0.734470 0.654376 0.135565 O\n0.525596 0.289090 0.405166 O\n0.470416 0.741111 0.340190 O\n0.677146 0.991995 0.400266 O\n0.710509 0.772770 0.629281 O\n0.970417 0.758890 0.340190 O\n0.265530 0.345623 0.635565 O\n0.822855 0.491995 0.900266 O\n0.177146 0.508005 0.400266 O\n0.289492 0.227230 0.129281 O\n-0.025596 0.789090 0.905167 O\n0.754505 0.454785 0.636799 O\n",
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{
"id": "jvasp-32419",
"created_at": "2022-09-04T14:37:56.985594Z",
"updated_at": "2022-09-04T14:37:56.985611Z",
"structure_string": "H24 C10 N4 O2\n1.0\n5.399529 0.000000 0.000000\n0.000000 6.762062 0.000000\n0.000000 0.000000 8.615557\nH C N O\n24 10 4 2\ndirect\n0.785147 0.321854 0.044493 H\n0.443090 0.688502 0.432238 H\n0.214854 0.178146 0.544493 H\n0.233153 0.633058 0.072197 H\n0.214854 0.821854 0.544493 H\n0.556910 0.811498 0.932238 H\n0.754768 0.866069 0.288479 H\n0.754768 0.133931 0.288479 H\n0.233153 0.366941 0.072197 H\n0.797479 0.322554 0.834394 H\n0.797479 0.677445 0.834394 H\n0.556910 0.188502 0.932238 H\n0.443090 0.311498 0.432238 H\n0.513125 0.000000 0.189748 H\n0.766848 0.866941 0.572197 H\n0.531082 0.000000 0.677594 H\n0.245232 0.633931 0.788479 H\n0.245232 0.366069 0.788479 H\n0.486875 0.500000 0.689748 H\n0.202521 0.822554 0.334394 H\n0.468918 0.500000 0.177594 H\n0.785147 0.678145 0.044493 H\n0.202521 0.177445 0.334394 H\n0.766848 0.133059 0.572197 H\n0.359957 0.500000 0.789186 C\n0.640044 0.000000 0.289186 C\n0.676890 0.319352 0.936765 C\n0.323110 0.180648 0.436765 C\n0.349171 0.500000 0.074602 C\n0.875298 0.500000 0.438985 C\n0.650829 0.000000 0.574603 C\n0.676890 0.680648 0.936765 C\n0.323110 0.819352 0.436765 C\n0.124702 0.000000 0.938986 C\n0.485207 0.000000 0.434126 N\n0.142228 0.000000 0.800501 N\n0.857772 0.500000 0.300501 N\n0.514793 0.500000 0.934126 N\n0.109060 0.000000 0.081328 O\n0.890940 0.500000 0.581328 O\n",
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],
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"formula_full": "H24 C10 N4 O2",
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},
{
"id": "jvasp-88271",
"created_at": "2022-09-04T14:35:58.486927Z",
"updated_at": "2022-09-04T14:35:58.486964Z",
"structure_string": "Mg8 Si8 O24\n1.0\n5.361753 -0.000000 0.000000\n-0.000000 8.771100 0.000000\n0.000000 0.000000 9.341581\nMg Si O\n8 8 24\ndirect\n0.250000 0.263128 0.000000 Mg\n0.250000 0.904375 0.000000 Mg\n0.250000 0.763128 0.500000 Mg\n0.750000 0.595625 0.500000 Mg\n0.750000 0.736872 0.000000 Mg\n0.750000 0.095625 0.000000 Mg\n0.750000 0.236872 0.500000 Mg\n0.250000 0.404375 0.500000 Mg\n0.566388 0.408381 0.207771 Si\n0.566388 0.908381 0.292229 Si\n0.066389 0.091619 0.292229 Si\n0.933611 0.908381 0.707771 Si\n0.066389 0.591619 0.207771 Si\n0.433611 0.091619 0.707771 Si\n0.433611 0.591619 0.792229 Si\n0.933611 0.408381 0.792229 Si\n0.078653 0.593999 0.382200 O\n0.711519 0.526222 0.849958 O\n0.788481 0.526222 0.150042 O\n0.921346 0.406001 0.617799 O\n0.921346 0.906001 0.882200 O\n0.578653 0.906001 0.117800 O\n0.788481 0.026222 0.349958 O\n0.711519 0.026222 0.650042 O\n0.211519 -0.026222 0.650042 O\n0.211519 0.473778 0.849958 O\n0.421347 0.593999 0.617799 O\n0.421347 0.093999 0.882200 O\n0.569892 0.249200 0.122631 O\n0.430108 0.250800 0.622631 O\n0.069892 0.750800 0.122631 O\n0.569892 0.749199 0.377369 O\n0.578653 0.406001 0.382200 O\n0.288481 -0.026222 0.349958 O\n0.430108 0.750800 0.877369 O\n0.069892 0.250800 0.377369 O\n0.078653 0.093999 0.117800 O\n0.288481 0.473778 0.150042 O\n0.930108 0.249200 0.877369 O\n0.930108 0.749199 0.622631 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 3.035586864968513,
"density_atomic": 0.09104974661672542,
"volume": 439.32027804954026,
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"formula_full": "Mg8 Si8 O24",
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},
{
"id": "jvasp-97412",
"created_at": "2022-09-04T14:35:49.998286Z",
"updated_at": "2022-09-04T14:35:49.998314Z",
"structure_string": "Cd4 Ge4 Bi8 O24\n1.0\n5.683779 0.000000 0.000000\n0.000000 10.125678 -0.033041\n0.000000 0.034838 10.610243\nCd Ge Bi O\n4 4 8 24\ndirect\n0.749980 0.611447 0.499996 Cd\n0.249980 0.888554 0.000004 Cd\n0.750020 0.111447 -0.000004 Cd\n0.250020 0.388554 0.500004 Cd\n0.749938 0.651799 0.999987 Ge\n0.249938 0.848202 0.500013 Ge\n0.750063 0.151799 0.499987 Ge\n0.250062 0.348202 0.000013 Ge\n0.784711 0.887744 0.259071 Bi\n0.715288 0.887758 0.740888 Bi\n0.284711 0.612257 0.240929 Bi\n0.215289 0.112256 0.740929 Bi\n0.784712 0.387758 0.240889 Bi\n0.215288 0.612242 0.759111 Bi\n0.284712 0.112242 0.259111 Bi\n0.715289 0.387744 0.759071 Bi\n0.621617 0.553615 0.121438 O\n0.534437 0.749948 0.920974 O\n0.534688 0.250040 0.578995 O\n0.965563 0.249948 0.420974 O\n0.014594 0.468320 0.647909 O\n0.878373 0.553635 0.878565 O\n0.034688 0.249960 0.921004 O\n0.034437 0.750052 0.579025 O\n0.014586 0.968333 0.852087 O\n0.465312 0.749960 0.421005 O\n0.378372 0.946366 0.621434 O\n0.121617 0.946385 0.378562 O\n0.378383 0.446385 0.878562 O\n0.621628 0.053634 0.378565 O\n0.985406 0.531681 0.352091 O\n0.121628 0.446366 0.121434 O\n0.985414 0.031668 0.147913 O\n0.878384 0.053615 0.621438 O\n0.514586 0.531668 0.647913 O\n0.965312 0.750040 0.078995 O\n0.514594 0.031681 0.852091 O\n0.485406 0.968320 0.147909 O\n0.465563 0.250052 0.079026 O\n0.485414 0.468332 0.352087 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 7.603264172107541,
"density_atomic": 0.06550413442320105,
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},
{
"id": "jvasp-98614",
"created_at": "2022-09-04T14:36:15.941607Z",
"updated_at": "2022-09-04T14:36:15.941623Z",
"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n4.950955 0.000000 0.000000\n0.000000 8.199109 0.000000\n0.000000 0.000000 11.364242\nLi Al Si H O\n4 4 4 8 20\ndirect\n-0.083921 0.019121 0.593901 Li\n-0.083921 0.480880 0.093901 Li\n0.416079 -0.019121 0.406099 Li\n0.416079 0.519121 0.906099 Li\n0.450138 0.658605 0.288726 Al\n-0.049862 0.158604 0.211274 Al\n0.450138 0.841396 0.788726 Al\n-0.049862 0.341396 0.711274 Al\n0.858754 0.693681 0.721751 Si\n0.358755 0.306319 0.278249 Si\n0.358755 0.193681 0.778249 Si\n0.858754 0.806319 0.221751 Si\n-0.018340 0.692981 0.953564 H\n0.481659 0.307019 0.046436 H\n0.702678 0.226993 0.445954 H\n0.202678 0.726993 0.054046 H\n-0.018340 0.807019 0.453564 H\n0.481659 0.192981 0.546435 H\n0.202678 0.773007 0.554046 H\n0.702678 0.273007 -0.054046 H\n0.141510 0.852729 0.495159 O\n0.182771 0.188518 0.650522 O\n0.674789 0.266204 0.262845 O\n0.682770 0.811482 0.349478 O\n0.641509 0.147271 0.504841 O\n-0.157289 -0.023274 0.149217 O\n0.174789 0.766204 0.237155 O\n0.342710 0.023274 0.850783 O\n0.188809 0.350915 0.833254 O\n0.188809 0.149085 0.333254 O\n0.174789 0.733796 0.737155 O\n0.674789 0.233796 0.762845 O\n0.141510 0.647271 0.995159 O\n0.688808 0.850915 0.666745 O\n0.682770 0.688518 0.849478 O\n0.182771 0.311482 0.150522 O\n0.688808 0.649085 0.166745 O\n0.641509 0.352729 0.004841 O\n0.342710 0.476726 0.350783 O\n-0.157289 0.523275 0.649217 O\n",
"nsites": 40,
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"density_atomic": 0.08670894036937643,
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"volume_molar": 6.9452362517013055,
"formula_full": "Li4 Al4 Si4 H8 O20",
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},
{
"id": "jvasp-20920",
"created_at": "2022-09-04T14:37:57.576345Z",
"updated_at": "2022-09-04T14:37:57.576364Z",
"structure_string": "Nd6 Sb10 O24\n1.0\n9.046065 0.000000 -3.198268\n-4.523033 7.834123 -3.198268\n0.000000 0.000000 9.594802\nNd Sb O\n6 10 24\ndirect\n0.500000 0.250000 0.750000 Nd\n0.500000 0.750000 0.250000 Nd\n0.250000 0.750000 0.500000 Nd\n0.750000 0.500000 0.250000 Nd\n0.250000 0.500000 0.750000 Nd\n0.750000 0.250000 0.500000 Nd\n0.278131 0.278131 -0.000000 Sb\n0.721870 0.721869 -0.000000 Sb\n0.000000 0.721869 0.721869 Sb\n0.000000 0.278131 0.278131 Sb\n0.721869 -0.000000 0.721869 Sb\n0.489888 0.489887 0.489887 Sb\n0.510113 -0.000000 -0.000000 Sb\n0.000000 0.510113 -0.000000 Sb\n-0.000000 -0.000000 0.510113 Sb\n0.278131 -0.000000 0.278131 Sb\n0.511422 0.709799 -0.000000 O\n0.709800 0.511421 -0.000000 O\n0.000000 0.709799 0.511421 O\n0.000000 0.511421 0.709799 O\n0.275813 0.802385 0.802385 O\n0.511422 -0.000000 0.709799 O\n0.526574 0.526573 0.724187 O\n0.526574 0.724187 0.526573 O\n0.197615 -0.000000 0.473426 O\n0.197615 0.473426 -0.000000 O\n0.000000 0.197614 0.473426 O\n0.000000 0.473426 0.197614 O\n0.473427 0.197614 -0.000000 O\n0.290201 0.801620 0.290201 O\n0.802386 0.802385 0.275813 O\n0.473427 -0.000000 0.197614 O\n0.724187 0.526573 0.526573 O\n0.801621 0.290201 0.290201 O\n0.488579 0.488579 0.198380 O\n0.488579 0.198380 0.488579 O\n0.709800 -0.000000 0.511421 O\n0.198380 0.488579 0.488578 O\n0.802386 0.275813 0.802385 O\n0.290201 0.290201 0.801620 O\n",
"nsites": 40,
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"elements": [
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],
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"volume": 679.9642926189686,
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"formula_full": "Nd6 Sb10 O24",
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"spacegroup": 217
},
{
"id": "jvasp-20775",
"created_at": "2022-09-04T14:37:41.987962Z",
"updated_at": "2022-09-04T14:37:41.987985Z",
"structure_string": "Mg24 P16\n1.0\n9.841071 0.000000 -3.479344\n-4.920535 8.522617 -3.479344\n-0.000000 0.000000 10.438031\nMg P\n24 16\ndirect\n0.525932 0.766449 0.533262 Mg\n0.025932 0.492671 0.759484 Mg\n0.233187 0.266449 0.740516 Mg\n0.266813 0.007329 0.033262 Mg\n0.233551 0.466739 0.474068 Mg\n0.759484 0.025932 0.492671 Mg\n0.266448 0.740517 0.233187 Mg\n0.033261 0.266813 0.007329 Mg\n0.492671 0.759484 0.025933 Mg\n0.740516 0.233187 0.266449 Mg\n0.007329 0.033261 0.266813 Mg\n0.474068 0.233552 0.466739 Mg\n0.466738 0.474068 0.233552 Mg\n0.766813 0.733552 0.259484 Mg\n0.974068 0.507329 0.240517 Mg\n0.992670 0.966739 0.733188 Mg\n0.259483 0.766813 0.733552 Mg\n0.966738 0.733187 0.992671 Mg\n0.507329 0.240516 0.974068 Mg\n0.240516 0.974068 0.507330 Mg\n0.533261 0.525932 0.766449 Mg\n0.766448 0.533262 0.525933 Mg\n0.733187 0.992671 0.966739 Mg\n0.733551 0.259484 0.766813 Mg\n0.773558 0.023558 0.750000 P\n0.976442 0.250000 0.226443 P\n0.476442 0.250000 0.726443 P\n0.726442 0.476443 0.250000 P\n0.750000 0.773558 0.023558 P\n0.750000 0.273558 0.523558 P\n0.226442 0.976443 0.250000 P\n0.500000 0.000000 0.000000 P\n0.273557 0.523558 0.750000 P\n0.250000 0.226442 0.976442 P\n-0.000000 0.500000 0.000000 P\n0.000000 0.000000 0.500000 P\n0.500000 0.500000 0.500000 P\n0.023557 0.750000 0.773558 P\n0.523557 0.750000 0.273558 P\n0.250000 0.726443 0.476443 P\n",
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"elements": [
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"volume": 875.4551854533486,
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},
{
"id": "jvasp-96880",
"created_at": "2022-09-04T14:36:12.530646Z",
"updated_at": "2022-09-04T14:36:12.530667Z",
"structure_string": "Li12 H24 Rh4\n1.0\n8.450976 0.000000 0.000000\n-0.000000 4.733829 0.000000\n0.000000 0.000000 8.424524\nLi H Rh\n12 24 4\ndirect\n0.543182 0.250000 0.871822 Li\n0.276601 0.750000 0.745500 Li\n0.223399 0.250000 0.245500 Li\n0.723399 0.250000 0.254500 Li\n0.601116 0.750000 0.478760 Li\n0.101115 0.750000 0.021240 Li\n0.776601 0.750000 0.754499 Li\n0.898885 0.250000 0.978760 Li\n0.956819 0.750000 0.371822 Li\n0.456818 0.750000 0.128177 Li\n0.043182 0.250000 0.628177 Li\n0.398885 0.250000 0.521239 Li\n0.607244 0.005055 0.679306 H\n0.107243 0.494945 0.820693 H\n0.614500 0.250000 0.441694 H\n0.114499 0.250000 0.058306 H\n0.385501 0.750000 0.558306 H\n0.833545 0.250000 0.766633 H\n0.333545 0.250000 0.733366 H\n0.166456 0.750000 0.233366 H\n0.666456 0.750000 0.266633 H\n0.892757 0.994946 0.179306 H\n0.885501 0.750000 0.941694 H\n0.392757 0.505055 0.320694 H\n0.347075 0.498195 0.968443 H\n0.392757 0.994946 0.320694 H\n0.107243 0.005055 0.820693 H\n0.607244 0.494945 0.679306 H\n0.847075 0.001805 0.531556 H\n0.652925 -0.001805 0.031556 H\n0.152925 0.501805 0.468443 H\n0.652925 0.501805 0.031556 H\n0.152925 -0.001805 0.468443 H\n0.347075 0.001805 0.968443 H\n0.847075 0.498195 0.531556 H\n0.892757 0.505055 0.179306 H\n0.272997 0.750000 0.396172 Rh\n0.727003 0.250000 0.603828 Rh\n0.227003 0.250000 0.896172 Rh\n0.772997 0.750000 0.103828 Rh\n",
"nsites": 40,
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"elements": [
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],
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"density": 2.5576383501783946,
"density_atomic": 0.118684822674424,
"volume": 337.0270865191241,
"volume_molar": 5.074061387377159,
"formula_full": "Li12 H24 Rh4",
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"spacegroup": 62
},
{
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}