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{
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{
"id": "jvasp-95220",
"created_at": "2022-09-04T14:36:13.016492Z",
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"structure_string": "Ca4 B6 H26 O26\n1.0\n7.927899 -0.017169 -0.651993\n-3.282973 8.601988 -3.487014\n-0.016008 -0.008041 7.249991\nCa B H O\n4 6 26 26\ndirect\n0.917712 0.965123 0.741138 Ca\n0.082288 0.034877 0.258863 Ca\n0.886873 0.329593 0.581310 Ca\n0.113127 0.670408 0.418691 Ca\n0.716675 0.973316 0.364653 B\n0.283326 0.026684 0.635348 B\n0.761802 0.711631 0.310609 B\n0.238199 0.288369 0.689392 B\n0.469138 0.711023 0.138720 B\n0.530862 0.288977 0.861281 B\n0.430065 0.142082 0.108383 H\n0.562171 0.003943 0.834786 H\n0.437830 0.996057 0.165215 H\n0.990337 0.690495 0.808898 H\n0.009664 0.309505 0.191103 H\n0.457087 0.623109 0.422140 H\n0.568190 0.351122 0.345444 H\n0.431810 0.648878 0.654557 H\n0.542913 0.376891 0.577861 H\n0.569935 0.857918 0.891618 H\n0.853092 0.369697 0.149794 H\n0.211163 0.226205 0.066022 H\n0.146909 0.630303 0.850207 H\n0.501455 0.431213 0.132051 H\n0.788837 0.773795 0.933979 H\n0.371397 0.913804 0.369954 H\n0.749894 0.056965 0.135690 H\n0.250107 0.943035 0.864311 H\n0.744130 0.593667 0.507187 H\n0.628603 0.086196 0.630047 H\n0.905121 0.705275 0.084881 H\n0.094880 0.294725 0.915120 H\n0.223742 0.533538 0.023244 H\n0.776258 0.466462 0.976757 H\n0.255870 0.406333 0.492814 H\n0.498546 0.568788 0.867949 H\n0.950897 0.389587 0.260385 O\n0.512117 0.680931 0.931070 O\n0.487883 0.319069 0.068931 O\n0.529658 0.880917 0.255789 O\n0.470342 0.119083 0.744212 O\n0.642032 0.954672 0.878014 O\n0.079508 0.181306 0.051642 O\n0.357968 0.045328 0.121987 O\n0.049103 0.610414 0.739616 O\n0.726844 0.355711 0.875206 O\n0.920492 0.818694 0.948359 O\n0.273156 0.644289 0.124795 O\n0.817223 0.691897 0.499151 O\n0.564894 0.639332 0.240471 O\n0.132367 0.357966 0.833366 O\n0.867633 0.642035 0.166635 O\n0.182778 0.308103 0.500850 O\n0.170915 0.121110 0.639660 O\n0.829085 0.878890 0.360341 O\n0.197551 0.910343 0.719683 O\n0.802449 0.089658 0.280318 O\n0.260389 0.926725 0.418658 O\n0.739611 0.073275 0.581343 O\n0.631984 0.394108 0.488066 O\n0.435106 0.360668 0.759530 O\n0.368016 0.605893 0.511935 O\n",
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"formula_full": "Ca4 B6 H26 O26",
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{
"id": "jvasp-26732",
"created_at": "2022-09-04T14:38:02.683105Z",
"updated_at": "2022-09-04T14:38:02.683115Z",
"structure_string": "Ba2 Nb20 Si2 O38\n1.0\n3.930018 -6.806990 -0.000000\n3.930018 6.806990 -0.000000\n-0.000000 0.000000 14.628856\nBa Nb Si O\n2 20 2 38\ndirect\n0.666667 0.333333 0.592211 Ba\n0.333333 0.666667 0.092211 Ba\n0.689018 0.553030 0.001193 Nb\n0.180692 0.952397 0.673243 Nb\n0.047603 0.228295 0.673243 Nb\n0.446971 0.135988 0.001193 Nb\n0.523716 0.636398 0.338923 Nb\n0.333333 0.666667 0.832774 Nb\n0.864013 0.310982 0.001193 Nb\n0.952397 0.771705 0.173243 Nb\n0.636398 0.112682 0.838923 Nb\n0.228295 0.180692 0.173243 Nb\n0.112682 0.476284 0.338923 Nb\n0.887318 0.523716 0.838923 Nb\n0.666667 0.333333 0.332773 Nb\n0.363602 0.887318 0.338923 Nb\n0.135988 0.689018 0.501193 Nb\n0.553030 0.864013 0.501193 Nb\n0.476284 0.363602 0.838923 Nb\n0.310982 0.446971 0.501193 Nb\n0.819308 0.047603 0.173243 Nb\n0.771705 0.819308 0.673243 Nb\n0.000000 0.000000 0.890228 Si\n0.000000 0.000000 0.390228 Si\n0.000000 0.000000 0.775990 O\n0.906485 0.543875 0.082394 O\n0.257473 0.205005 0.596695 O\n0.843367 0.267416 0.261126 O\n0.424049 0.156633 0.261126 O\n0.947532 0.742527 0.596695 O\n0.205005 0.947532 0.096695 O\n0.093515 0.456126 0.582394 O\n0.496390 0.596619 0.920630 O\n0.134634 0.699819 0.252732 O\n0.267416 0.424049 0.761126 O\n0.847911 0.075470 0.919897 O\n0.575951 0.843367 0.761126 O\n0.052469 0.257473 0.096695 O\n0.075470 0.227559 0.419897 O\n0.637390 0.093515 0.082394 O\n0.732584 0.575951 0.261126 O\n0.503611 0.403382 0.420630 O\n0.362611 0.906485 0.582394 O\n0.565185 0.865366 0.252732 O\n0.000000 0.000000 0.275990 O\n0.227559 0.152089 0.919897 O\n0.699819 0.565185 0.752732 O\n0.152089 0.924530 0.419897 O\n0.300181 0.434815 0.252732 O\n0.434815 0.134634 0.752732 O\n0.772441 0.847911 0.419897 O\n0.865366 0.300181 0.752732 O\n0.899771 0.496390 0.420630 O\n0.403382 0.899771 0.920630 O\n0.100229 0.503611 0.920630 O\n0.456126 0.362611 0.082394 O\n0.794996 0.052469 0.596695 O\n0.156633 0.732584 0.761126 O\n0.742527 0.794996 0.096695 O\n0.543875 0.637390 0.582394 O\n0.924530 0.772441 0.919897 O\n0.596619 0.100229 0.420630 O\n",
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"elements": [
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"formula_full": "Ba2 Nb20 Si2 O38",
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{
"id": "jvasp-95258",
"created_at": "2022-09-04T14:36:06.744564Z",
"updated_at": "2022-09-04T14:36:06.744589Z",
"structure_string": "Cr2 P4 H30 N4 O22\n1.0\n6.274911 6.016025 -1.699370\n-6.274911 6.016025 1.699370\n0.015969 0.000000 7.416279\nCr P H N O\n2 4 30 4 22\ndirect\n0.780449 0.219551 0.218429 Cr\n0.219552 0.780449 0.781572 Cr\n0.755511 0.494068 0.853422 P\n0.505933 0.244490 0.853422 P\n0.244490 0.505932 0.146578 P\n0.494068 0.755511 0.146578 P\n0.026557 0.973443 0.816485 H\n0.967932 0.168414 0.999248 H\n0.831586 0.032069 0.999248 H\n0.032069 0.831586 0.000753 H\n0.168414 0.967932 0.000753 H\n0.144226 0.271693 0.766949 H\n0.979318 0.350334 0.737618 H\n0.271693 0.144226 0.233051 H\n0.973444 0.026557 0.183515 H\n0.649667 0.020683 0.737618 H\n0.020683 0.649667 0.262382 H\n0.350334 0.979318 0.262382 H\n0.728308 0.855775 0.766949 H\n0.399465 0.737599 0.541702 H\n0.855775 0.728308 0.233051 H\n0.600536 0.262402 0.458298 H\n0.262402 0.600536 0.541702 H\n0.316043 0.316043 0.000000 H\n0.041720 0.352124 0.340871 H\n0.647876 0.958281 0.340871 H\n0.958281 0.647876 0.659129 H\n0.352125 0.041720 0.659129 H\n0.683958 0.683958 -0.000000 H\n0.759148 0.004787 0.524368 H\n0.737599 0.399465 0.458298 H\n0.004787 0.759147 0.475632 H\n0.240853 0.995214 0.475632 H\n0.588197 0.411804 0.285802 H\n0.411804 0.588197 0.714198 H\n0.995214 0.240853 0.524368 H\n0.901639 0.098362 0.084378 N\n0.098362 0.901639 0.915622 N\n0.664045 0.335956 0.372462 N\n0.335956 0.664045 0.627538 N\n0.490492 0.850673 0.295050 O\n0.030917 0.253245 0.739275 O\n0.746756 0.969084 0.739275 O\n0.254498 0.980971 0.617493 O\n0.019029 0.745503 0.617493 O\n0.745503 0.019029 0.382507 O\n0.980971 0.254498 0.382507 O\n0.411997 0.588003 0.211246 O\n0.588003 0.411997 0.788754 O\n0.149328 0.509508 0.295050 O\n0.588595 0.178547 0.049606 O\n0.850673 0.490492 0.704950 O\n0.660234 0.716294 0.142581 O\n0.283707 0.339767 0.142581 O\n0.339767 0.283707 0.857419 O\n0.716294 0.660234 0.857419 O\n0.411406 0.821454 0.950394 O\n0.178547 0.588595 0.950394 O\n0.821454 0.411406 0.049606 O\n0.969084 0.746756 0.260725 O\n0.509509 0.149328 0.704950 O\n0.253245 0.030917 0.260725 O\n",
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{
"id": "jvasp-98386",
"created_at": "2022-09-04T14:36:18.246953Z",
"updated_at": "2022-09-04T14:36:18.246988Z",
"structure_string": "K4 Co2 H24 S4 O28\n1.0\n6.120138 -0.007297 0.000000\n-2.210542 8.661828 0.000000\n0.000000 0.000000 12.016664\nK Co H S O\n4 2 24 4 28\ndirect\n0.344087 0.136242 0.337947 K\n0.655913 0.363758 0.837947 K\n0.655913 0.863758 0.662053 K\n0.344088 0.636242 0.162053 K\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.676679 0.280279 0.585495 H\n0.676679 0.780279 0.914504 H\n0.323322 0.719721 0.414505 H\n0.091005 0.256362 0.122717 H\n0.908995 0.243637 0.622717 H\n0.908996 0.743637 0.877283 H\n0.091005 0.756363 0.377283 H\n0.927407 0.727252 0.101200 H\n0.072594 0.772748 0.601200 H\n0.072594 0.272748 0.898799 H\n-0.000518 0.643561 0.694269 H\n0.000519 0.856439 0.194269 H\n0.323322 0.219721 0.085495 H\n-0.000519 0.143561 0.805731 H\n0.000519 0.356439 0.305731 H\n0.340599 0.896472 0.942132 H\n0.659402 0.603528 0.442132 H\n0.659401 0.103528 0.057868 H\n0.340599 0.396472 0.557868 H\n0.334153 0.028512 0.853210 H\n0.665848 0.471488 0.353211 H\n0.927407 0.227252 0.398800 H\n0.665848 0.971488 0.146789 H\n0.334153 0.528512 0.646789 H\n0.722285 0.413988 0.130358 S\n0.277716 0.086012 0.630357 S\n0.277716 0.586012 0.869642 S\n0.722285 0.913988 0.369642 S\n0.831136 0.827983 0.886055 O\n0.572185 0.410295 0.229241 O\n0.427816 0.089705 0.729241 O\n0.427816 0.589705 0.770758 O\n0.572185 0.910295 0.270759 O\n0.745228 0.560574 0.068410 O\n0.254773 0.939426 0.568410 O\n0.254772 0.439426 0.931590 O\n0.745228 0.060574 0.431590 O\n0.614244 0.282224 0.055880 O\n0.385757 0.217776 0.555880 O\n0.385757 0.717776 0.944120 O\n0.614244 0.782224 0.444120 O\n0.948790 0.397754 0.167878 O\n0.051211 0.102246 0.667877 O\n0.051211 0.602246 0.832122 O\n0.948790 0.897754 0.332122 O\n0.168864 0.172017 0.113945 O\n0.831136 0.327983 0.613945 O\n0.299525 0.496556 0.567829 O\n0.700476 0.003444 0.067829 O\n0.700476 0.503444 0.432171 O\n0.299525 0.996556 0.932171 O\n0.039418 0.326751 0.381534 O\n0.960582 0.173249 0.881534 O\n0.960582 0.673249 0.618466 O\n0.168865 0.672017 0.386055 O\n0.039418 0.826751 0.118466 O\n",
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{
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"structure_string": "H28 C32\n1.0\n8.003235 0.000000 -2.795633\n0.000000 5.602917 0.000000\n-0.028679 0.000000 12.044330\nH C\n28 32\ndirect\n0.253256 0.778713 0.103663 H\n0.631897 0.479111 0.520989 H\n0.368103 0.979112 0.479011 H\n0.694114 0.487415 0.336209 H\n0.305885 0.987415 0.663791 H\n0.836327 0.836494 0.284484 H\n0.163672 0.336493 0.715516 H\n0.085388 0.685114 0.577395 H\n0.850283 0.179544 0.607414 H\n0.149716 0.679544 0.392587 H\n0.563939 0.676458 0.793658 H\n0.436060 0.176457 0.206343 H\n0.511735 0.553822 0.642820 H\n0.488265 0.053822 0.357180 H\n0.914611 0.185113 0.422605 H\n0.008147 0.849235 0.081135 H\n0.991853 0.349235 0.918865 H\n0.746743 0.278713 0.896337 H\n0.443850 0.656768 0.214776 H\n0.556150 0.156767 0.785224 H\n0.997382 0.658516 0.761908 H\n0.693882 0.157098 0.158528 H\n0.002617 0.158516 0.238092 H\n0.306117 0.657099 0.841472 H\n0.540666 0.500134 0.037464 H\n0.459333 0.000134 0.962536 H\n0.703704 0.841681 0.997163 H\n0.296295 0.341681 0.002837 H\n0.735274 0.830061 0.578750 C\n0.301955 0.328166 0.309272 C\n0.698045 0.828166 0.690728 C\n0.264725 0.330061 0.421251 C\n0.585380 0.677791 0.709442 C\n0.184742 0.527024 0.451818 C\n0.726908 0.640775 0.394886 C\n0.148915 0.530809 0.556888 C\n0.851084 0.030809 0.443112 C\n0.193032 0.337526 0.634041 C\n0.806967 0.837526 0.365959 C\n0.273091 0.140775 0.605114 C\n0.414620 0.177790 0.290559 C\n0.815257 0.027023 0.548182 C\n0.058675 0.194458 0.902525 C\n0.691634 0.154509 0.824532 C\n0.232509 0.191548 0.949234 C\n0.767490 0.691549 0.050766 C\n0.323193 0.999768 0.927095 C\n0.676806 0.499768 0.072905 C\n0.237418 0.808476 0.859409 C\n0.762582 0.308475 0.140591 C\n0.063034 0.809795 0.813814 C\n0.936966 0.309794 0.186186 C\n0.970078 0.003472 0.833646 C\n0.029922 0.503473 0.166354 C\n0.784676 0.004031 0.784638 C\n0.215323 0.504032 0.215362 C\n0.308352 0.136497 0.500280 C\n0.308365 0.654509 0.175468 C\n0.941324 0.694459 0.097475 C\n0.691648 0.636497 0.499720 C\n",
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{
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"structure_string": "V4 Si16 O40\n1.0\n7.396114 0.000000 0.000000\n0.000000 7.396114 -0.000000\n0.000000 0.000000 15.113668\nV Si O\n4 16 40\ndirect\n0.250000 0.250000 0.567474 V\n0.750000 0.750000 0.932526 V\n0.750000 0.750000 0.432526 V\n0.250000 0.250000 0.067474 V\n0.573434 0.507334 0.146188 Si\n0.926565 0.992665 0.146188 Si\n0.007334 0.073434 0.353812 Si\n0.492665 0.426565 0.353812 Si\n0.992665 0.573434 0.146188 Si\n0.426565 0.007334 0.353812 Si\n0.073434 0.492665 0.353812 Si\n0.507334 0.926565 0.146188 Si\n0.426565 0.492665 0.853812 Si\n0.073434 0.007334 0.853812 Si\n0.992665 0.926565 0.646188 Si\n0.507334 0.573434 0.646188 Si\n0.007334 0.426565 0.853812 Si\n0.573434 0.992665 0.646188 Si\n0.926565 0.507334 0.646188 Si\n0.492665 0.073434 0.853812 Si\n0.999907 0.210832 0.875367 O\n0.500092 0.289168 0.875367 O\n0.289168 0.999907 0.875367 O\n0.460363 0.960362 0.250000 O\n0.539637 0.460363 0.250000 O\n0.960362 0.039637 0.250000 O\n0.039637 0.539637 0.250000 O\n0.539637 0.039637 0.750000 O\n0.710832 0.000092 0.124633 O\n0.039637 0.960362 0.750000 O\n0.960362 0.460363 0.750000 O\n0.499908 0.710832 0.124633 O\n0.000092 0.789168 0.124633 O\n0.210832 0.999907 0.375367 O\n0.289168 0.500092 0.375367 O\n0.789168 0.499908 0.124633 O\n0.789168 0.000092 0.624633 O\n0.460363 0.539637 0.750000 O\n0.710832 0.499908 0.624633 O\n0.532224 0.859709 0.414605 O\n0.499908 0.789168 0.624633 O\n0.032224 0.359709 0.585395 O\n0.467775 0.140291 0.585395 O\n0.859709 0.532224 0.914605 O\n0.359709 0.467775 0.585395 O\n0.140291 0.032224 0.585395 O\n0.967775 0.859709 0.914605 O\n0.532224 0.640290 0.914605 O\n0.640290 0.967775 0.914605 O\n0.967775 0.640290 0.414605 O\n0.500092 0.210832 0.375367 O\n0.140291 0.467775 0.085395 O\n0.640290 0.532224 0.414605 O\n0.859709 0.967775 0.414605 O\n0.032224 0.140291 0.085395 O\n0.467775 0.359709 0.085395 O\n0.999907 0.289168 0.375367 O\n0.359709 0.032224 0.085395 O\n0.210832 0.500092 0.875367 O\n0.000092 0.710832 0.624633 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"V",
"Si",
"O"
],
"chemical_system": "O-Si-V",
"density": 2.597212573819835,
"density_atomic": 0.07257285014541712,
"volume": 826.7554585464895,
"volume_molar": 8.29806290910884,
"formula_full": "V4 Si16 O40",
"formula_reduced": "V(Si2O5)2",
"formula_anonymous": "AB4C10",
"energy_above_hull": 3.2178542400000003,
"spacegroup": 130
}
]
}