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{
"id": "jvasp-104029",
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"structure_string": "H32 C18 O6\n1.0\n5.516966 0.015677 -1.905404\n-1.593594 8.051214 -0.478463\n-0.050379 0.121876 9.232536\nH C O\n32 18 6\ndirect\n0.995202 0.814366 0.500717 H\n0.762384 0.048417 0.526603 H\n0.237618 0.951583 0.473399 H\n0.801034 0.350864 0.604435 H\n0.198967 0.649136 0.395567 H\n0.497044 0.747815 0.508021 H\n0.724836 0.552475 0.440085 H\n0.275165 0.447525 0.559917 H\n0.820643 0.427101 0.320170 H\n0.179358 0.572900 0.679832 H\n0.283982 0.424319 0.300471 H\n0.716019 0.575681 0.699531 H\n0.489844 0.266175 0.076258 H\n0.510158 0.733825 0.923743 H\n0.791897 0.357982 0.938695 H\n0.208104 0.642018 0.061306 H\n0.502957 0.252185 0.491981 H\n0.398676 0.383151 0.833623 H\n0.601325 0.616849 0.166379 H\n0.004800 0.185634 0.499284 H\n0.215967 0.835377 0.780943 H\n0.784035 0.164623 0.219059 H\n0.833727 0.972709 0.285107 H\n0.568040 0.062396 0.908735 H\n0.166275 0.027291 0.714894 H\n0.599593 0.110338 0.731899 H\n0.400408 0.889662 0.268102 H\n0.913634 0.955473 0.889727 H\n0.086368 0.044527 0.110275 H\n0.759622 0.859904 0.703482 H\n0.240380 0.140096 0.296519 H\n0.431961 0.937604 0.091267 H\n0.124584 0.308095 0.989448 C\n0.273726 0.929423 0.712458 C\n0.875417 0.691906 0.010554 C\n0.268195 0.110586 0.187198 C\n0.731806 0.889414 0.812804 C\n0.453284 0.993213 0.206925 C\n0.546718 0.006787 0.793077 C\n0.726276 0.070577 0.287543 C\n0.801789 0.145802 0.455239 C\n0.321090 0.570678 0.625422 C\n0.688646 0.294682 0.486979 C\n0.311356 0.705318 0.513022 C\n0.678912 0.429323 0.374579 C\n0.428245 0.425180 0.247917 C\n0.571756 0.574820 0.752085 C\n0.340973 0.275220 0.122521 C\n0.659028 0.724780 0.877481 C\n0.198213 0.854199 0.544763 C\n0.564137 0.421068 0.823402 O\n0.873099 0.679464 0.143454 O\n0.126902 0.320537 0.856547 O\n0.071654 0.676888 0.972033 O\n0.928347 0.323112 0.027968 O\n0.435864 0.578932 0.176599 O\n",
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{
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"structure_string": "K12 Mg2 O8\n1.0\n4.241311 -7.346166 -0.000000\n4.241311 7.346166 0.000000\n0.000000 0.000000 6.583061\nK Mg O\n12 2 8\ndirect\n0.071169 0.535585 0.679808 K\n0.142959 0.285917 0.000620 K\n0.857041 0.142959 0.500620 K\n0.142959 0.857041 0.000620 K\n0.714083 0.857041 0.000620 K\n0.857041 0.714083 0.500620 K\n0.285917 0.142959 0.500620 K\n0.928831 0.464415 0.179808 K\n0.535585 0.464415 0.179808 K\n0.464415 0.535585 0.679808 K\n0.535585 0.071169 0.179808 K\n0.464415 0.928831 0.679808 K\n0.333333 0.666667 0.283452 Mg\n0.666667 0.333333 0.783452 Mg\n0.402323 0.201162 0.883970 O\n0.333333 0.666667 0.977555 O\n0.666667 0.333333 0.477555 O\n0.798838 0.597677 0.883970 O\n0.597677 0.798838 0.383970 O\n0.201161 0.798838 0.383970 O\n0.798838 0.201161 0.883970 O\n0.201162 0.402323 0.383970 O\n",
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{
"id": "jvasp-10479",
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"updated_at": "2022-09-04T14:37:09.600726Z",
"structure_string": "Rb6 S6\n1.0\n4.429399 -7.671943 -0.000000\n4.429399 7.671943 0.000000\n0.000000 0.000000 6.035738\nRb S\n6 6\ndirect\n0.000000 0.304014 0.500000 Rb\n0.695986 0.695986 0.500000 Rb\n0.304014 0.000000 0.500000 Rb\n0.000000 0.639373 0.000000 Rb\n0.360627 0.360627 0.000000 Rb\n0.639373 0.000000 0.000000 Rb\n0.666667 0.333333 0.321341 S\n0.666667 0.333333 0.678659 S\n0.333333 0.666667 0.678659 S\n0.333333 0.666667 0.321341 S\n0.000000 0.000000 0.823093 S\n0.000000 0.000000 0.176907 S\n",
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{
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"updated_at": "2022-09-04T14:38:26.361610Z",
"structure_string": "Pb4 Se2 N4 O18\n1.0\n5.550806 -0.000000 0.000000\n0.000000 7.300724 0.000000\n-0.000000 -0.000000 10.121949\nPb Se N O\n4 2 4 18\ndirect\n0.500000 0.895402 0.160284 Pb\n-0.000000 0.395402 0.839716 Pb\n0.500000 0.097911 0.528710 Pb\n-0.000000 0.597911 0.471290 Pb\n0.500000 0.639964 0.682186 Se\n-0.000000 0.139965 0.317814 Se\n0.500000 0.496899 0.271076 N\n0.000000 -0.003101 0.728925 N\n0.500000 0.262251 -0.003919 N\n-0.000000 0.762251 0.003919 N\n0.698995 0.204757 0.043323 O\n0.801302 0.078732 0.754260 O\n0.198698 0.078732 0.754260 O\n-0.000000 0.839004 0.680210 O\n0.500000 0.339004 0.319790 O\n0.801006 0.704757 0.956677 O\n0.198995 0.704757 0.956677 O\n0.301005 0.204757 0.043323 O\n0.739393 0.489987 0.650084 O\n0.500000 0.374903 0.900737 O\n0.760608 0.989986 0.349917 O\n0.239393 0.989986 0.349917 O\n0.301302 0.578732 0.245740 O\n0.260608 0.489987 0.650084 O\n-0.000000 0.260760 0.464612 O\n0.500000 0.760760 0.535388 O\n-0.000000 0.874903 0.099263 O\n0.698699 0.578732 0.245740 O\n",
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{
"id": "jvasp-98077",
"created_at": "2022-09-04T14:36:07.348560Z",
"updated_at": "2022-09-04T14:36:07.348589Z",
"structure_string": "Li2 U3 P4 O20\n1.0\n5.236978 -0.027967 -0.842375\n-2.458904 6.253312 -0.569426\n-0.010787 -0.083965 12.562914\nLi U P O\n2 3 4 20\ndirect\n0.386149 0.926642 0.185795 Li\n0.613851 0.073357 0.814205 Li\n0.882605 0.847918 0.631607 U\n0.117395 0.152080 0.368393 U\n0.000000 0.500000 -0.000000 U\n0.520602 0.421899 0.185819 P\n0.011751 0.667277 0.358059 P\n0.988249 0.332721 0.641941 P\n0.479398 0.578100 0.814181 P\n0.842996 0.175562 0.712892 O\n0.233712 0.955161 0.713818 O\n0.689311 0.560717 0.302579 O\n0.016256 0.811614 0.461188 O\n0.310689 0.439281 0.697421 O\n0.883252 0.511150 0.625666 O\n0.280364 0.623347 0.879137 O\n0.687600 0.782765 0.789190 O\n0.116748 0.488849 0.374333 O\n0.463572 0.243620 0.446391 O\n0.619067 0.436828 0.868235 O\n0.380933 0.563170 0.131764 O\n0.536428 0.756379 0.553608 O\n0.719636 0.376651 0.120862 O\n0.766288 0.044837 0.286181 O\n0.943232 0.220056 0.952665 O\n0.983743 0.188384 0.538812 O\n0.312400 0.217234 0.210809 O\n0.056768 0.779942 0.047334 O\n0.157004 0.824437 0.287108 O\n",
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{
"id": "jvasp-9578",
"created_at": "2022-09-04T14:37:36.276377Z",
"updated_at": "2022-09-04T14:37:36.276405Z",
"structure_string": "Rb4 Mn6 Se8\n1.0\n5.116105 0.000000 1.683109\n1.960726 8.655568 2.657234\n-0.210568 0.288037 9.257262\nRb Mn Se\n4 6 8\ndirect\n0.749910 0.875245 0.124755 Rb\n0.750091 0.375245 0.624755 Rb\n0.250091 0.124756 0.875244 Rb\n0.249910 0.624755 0.375244 Rb\n0.750000 -0.002478 0.502478 Mn\n0.250001 0.497522 0.002478 Mn\n0.750001 0.750000 0.749999 Mn\n0.750001 0.502479 -0.002479 Mn\n0.250000 0.002479 0.497521 Mn\n0.250000 0.250000 0.250000 Mn\n0.403954 0.219863 0.471155 Se\n0.594972 0.280137 0.028845 Se\n0.905029 0.471155 0.219862 Se\n0.596047 0.780138 0.528844 Se\n0.405029 0.719863 0.971154 Se\n0.903955 0.971156 0.719862 Se\n0.094972 0.528845 0.780137 Se\n0.096046 0.028845 0.280137 Se\n",
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"formula_full": "Rb4 Mn6 Se8",
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"created_at": "2022-09-04T14:38:11.194538Z",
"updated_at": "2022-09-04T14:38:11.194552Z",
"structure_string": "Ba4 Br8\n1.0\n4.959687 -0.000000 0.000000\n0.000000 8.274817 0.000000\n0.000000 0.000000 9.990619\nBa Br\n4 8\ndirect\n0.250000 0.748109 0.619302 Ba\n0.750000 0.251892 0.380698 Ba\n0.250000 0.248108 0.880698 Ba\n0.750000 0.751892 0.119302 Ba\n0.250000 0.529210 0.329412 Br\n0.750000 0.470790 0.670588 Br\n0.250000 0.029210 0.170588 Br\n0.750000 0.970791 0.829412 Br\n0.750000 0.856260 0.430457 Br\n0.250000 0.143740 0.569543 Br\n0.750000 0.356260 0.069543 Br\n0.250000 0.643740 0.930457 Br\n",
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{
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"structure_string": "Nb8 Ni4 O24\n1.0\n5.070372 -0.000000 0.000000\n-0.000000 5.731860 0.000000\n0.000000 0.000000 14.106512\nNb Ni O\n8 4 24\ndirect\n0.240679 0.317107 0.657782 Nb\n0.759321 0.682893 0.342217 Nb\n0.259321 0.817107 0.157783 Nb\n0.740679 0.682893 0.657782 Nb\n0.740679 0.182893 0.842217 Nb\n0.759321 0.182893 0.157783 Nb\n0.259321 0.317107 0.342217 Nb\n0.240679 0.817107 0.842217 Nb\n0.750000 0.150786 0.500000 Ni\n0.250000 0.849214 0.500000 Ni\n0.750000 0.650786 0.000000 Ni\n0.250000 0.349214 0.000000 Ni\n0.413446 0.109889 0.908170 O\n0.084977 0.612731 0.076907 O\n0.584977 0.887269 0.423093 O\n0.415023 0.612731 0.923093 O\n0.915023 0.887269 0.576907 O\n0.913445 0.390111 0.591830 O\n0.928947 0.380147 0.256134 O\n0.086554 0.609889 0.408170 O\n0.428947 0.119853 0.243866 O\n0.571052 0.380147 0.743866 O\n0.071052 0.119853 0.756134 O\n0.071052 0.619853 0.743866 O\n0.571052 0.880147 0.756134 O\n0.428947 0.619853 0.256134 O\n0.086554 0.109889 0.091830 O\n0.928947 0.880147 0.243866 O\n0.415023 0.112731 0.576907 O\n0.584977 0.387269 0.076907 O\n0.084977 0.112731 0.423093 O\n0.913445 0.890111 0.908170 O\n0.413446 0.609889 0.591830 O\n0.586554 0.890111 0.091830 O\n0.915023 0.387269 0.923093 O\n0.586554 0.390111 0.408170 O\n",
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"structure_string": "K4 V2 Ag2 S8\n1.0\n5.597207 0.000000 1.457794\n2.798604 6.428417 0.728897\n0.020327 0.000000 11.396101\nK V Ag S\n4 2 2 8\ndirect\n0.556882 0.250000 0.886236 K\n0.443118 0.750000 0.113764 K\n0.193119 0.250000 0.613764 K\n0.806881 0.750000 0.386236 K\n0.625000 0.750000 0.750000 V\n0.375000 0.250000 0.250000 V\n0.125000 0.750000 0.750000 Ag\n0.875000 0.250000 0.250000 Ag\n0.872471 0.545310 0.866991 S\n0.582221 0.545310 0.633009 S\n0.784771 0.954691 0.633009 S\n0.260538 0.954691 0.866991 S\n0.127529 0.454691 0.133009 S\n0.215229 0.045310 0.366991 S\n0.417779 0.454691 0.366991 S\n0.739462 0.045310 0.133008 S\n",
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{
"id": "jvasp-9080",
"created_at": "2022-09-04T14:38:34.249119Z",
"updated_at": "2022-09-04T14:38:34.249154Z",
"structure_string": "Hf2 Te10\n1.0\n4.012571 0.000000 0.000000\n-2.006286 7.367970 -0.000000\n0.000000 -0.000000 13.861501\nHf Te\n2 10\ndirect\n0.685665 0.371331 0.250000 Hf\n0.314334 0.628669 0.750000 Hf\n0.209088 0.418179 0.934242 Te\n0.790910 0.581821 0.065758 Te\n0.663965 0.327931 0.750000 Te\n0.336033 0.672069 0.250000 Te\n0.927674 0.855350 0.850890 Te\n0.072325 0.144650 0.149110 Te\n0.072325 0.144650 0.350890 Te\n0.927674 0.855350 0.649110 Te\n0.209088 0.418179 0.565758 Te\n0.790910 0.581821 0.434242 Te\n",
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{
"id": "jvasp-122121",
"created_at": "2022-09-04T14:38:55.485617Z",
"updated_at": "2022-09-04T14:38:55.485651Z",
"structure_string": "K2 Mg4 P4 O16\n1.0\n8.255106 -0.091893 4.768923\n6.491719 5.100275 4.768923\n-0.022183 -0.007534 9.581369\nK Mg P O\n2 4 4 16\ndirect\n0.743808 0.256193 0.749999 K\n0.256191 0.743810 0.249999 K\n0.548940 0.159854 0.560577 Mg\n0.451059 0.840149 0.439422 Mg\n0.840147 0.451061 0.939422 Mg\n0.159852 0.548941 0.060577 Mg\n0.937594 0.329164 0.281858 P\n0.062405 0.670839 0.718141 P\n0.329162 0.937596 0.781858 P\n0.670837 0.062406 0.218141 P\n0.482417 0.718595 0.923082 O\n0.563655 0.973034 0.320999 O\n0.436344 0.026968 0.679000 O\n0.718593 0.482419 0.423082 O\n0.281406 0.517584 0.576917 O\n0.517582 0.281407 0.076917 O\n0.959170 0.835261 0.146907 O\n0.163595 0.642225 0.827568 O\n0.164741 0.040830 0.353091 O\n0.835258 0.959172 0.646907 O\n0.836404 0.357778 0.172431 O\n0.973032 0.563658 0.820999 O\n0.642223 0.163597 0.327568 O\n0.357776 0.836406 0.672431 O\n0.040829 0.164742 0.853091 O\n0.026967 0.436345 0.179000 O\n",
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"density": 2.2504769875994257,
"density_atomic": 0.0634555410877665,
"volume": 409.7356913880686,
"volume_molar": 9.490330799749495,
"formula_full": "K2 Mg4 P4 O16",
"formula_reduced": "KMg2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": null,
"spacegroup": 15
},
{
"id": "jvasp-100673",
"created_at": "2022-09-04T14:36:36.468878Z",
"updated_at": "2022-09-04T14:36:36.468903Z",
"structure_string": "K2 Li1 Sb1 I6\n1.0\n7.219755 -0.000000 4.168327\n2.406585 6.806850 4.168327\n-0.000000 -0.000000 8.336655\nK Li Sb I\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sb\n0.745520 0.254480 0.254480 I\n0.254479 0.254480 0.745520 I\n0.254479 0.745520 0.745520 I\n0.254479 0.745520 0.254480 I\n0.745520 0.254480 0.745520 I\n0.745519 0.745520 0.254481 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"Sb",
"I"
],
"chemical_system": "I-K-Li-Sb",
"density": 3.924727533660576,
"density_atomic": 0.024408412276248768,
"volume": 409.69481696811374,
"volume_molar": 24.67239856424417,
"formula_full": "K2 Li1 Sb1 I6",
"formula_reduced": "K2LiSbI6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}