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{
"id": "jvasp-97781",
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"updated_at": "2022-09-04T14:35:51.407277Z",
"structure_string": "La8 Cu4 Sn4 O24\n1.0\n7.833439 0.000000 0.000000\n0.000000 7.836823 -0.196792\n0.000000 -0.041553 8.645364\nLa Cu Sn O\n8 4 4 24\ndirect\n0.250000 0.284629 0.209890 La\n0.750000 0.717507 0.225734 La\n0.250000 0.282493 0.774266 La\n0.750000 0.206370 0.244315 La\n0.750000 0.715371 0.790110 La\n0.750000 0.228504 0.806151 La\n0.250000 0.771496 0.193848 La\n0.250000 0.793630 0.755685 La\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.946409 0.945619 0.270727 O\n0.553592 0.945619 0.270727 O\n0.053592 0.054381 0.729273 O\n0.446409 0.054381 0.729273 O\n0.750000 0.526028 0.009230 O\n0.466964 0.750867 0.961122 O\n0.250000 0.473972 0.990770 O\n0.750000 0.476315 0.411635 O\n0.250000 0.523685 0.588365 O\n0.750000 0.082093 0.541757 O\n0.250000 0.917907 0.458243 O\n0.750000 0.965098 0.973447 O\n0.250000 0.034902 0.026553 O\n0.033037 0.750867 0.961122 O\n0.455958 0.247785 0.420424 O\n0.544042 0.752215 0.579576 O\n0.044042 0.247785 0.420424 O\n0.446789 0.560543 0.274807 O\n0.946789 0.439457 0.725193 O\n0.553211 0.439457 0.725193 O\n0.053211 0.560543 0.274807 O\n0.966964 0.249133 0.038878 O\n0.955958 0.752215 0.579576 O\n0.533037 0.249133 0.038878 O\n",
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{
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"updated_at": "2022-09-04T14:36:02.577142Z",
"structure_string": "Ba2 Ca1 B6 O12\n1.0\n6.204879 -0.043225 3.558298\n2.041001 5.859753 3.558298\n-0.061279 -0.043225 7.152499\nBa Ca B O\n2 1 6 12\ndirect\n0.210605 0.210604 0.210605 Ba\n0.789395 0.789393 0.789396 Ba\n0.000000 0.000000 0.000000 Ca\n0.631357 0.756551 0.366381 B\n0.366380 0.631355 0.756554 B\n0.368644 0.243446 0.633620 B\n0.633620 0.368643 0.243448 B\n0.243447 0.633619 0.368644 B\n0.756553 0.366379 0.631357 B\n0.202979 0.457225 0.578474 O\n0.578474 0.202978 0.457226 O\n0.457226 0.578472 0.202979 O\n0.542775 0.421525 0.797022 O\n0.421527 0.797020 0.542775 O\n0.797022 0.542773 0.421528 O\n0.336786 0.086447 0.837578 O\n0.837578 0.336785 0.086449 O\n0.663215 0.913551 0.162423 O\n0.162423 0.663213 0.913553 O\n0.913552 0.162421 0.663215 O\n0.086448 0.837577 0.336786 O\n",
"nsites": 21,
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"elements": [
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{
"id": "jvasp-28890",
"created_at": "2022-09-04T14:35:58.181770Z",
"updated_at": "2022-09-04T14:35:58.181781Z",
"structure_string": "Te2 W4 Se4 S2\n1.0\n3.347811 -0.000000 0.000000\n-1.673906 2.899279 -0.000008\n0.000000 -0.000111 38.033492\nTe W Se S\n2 4 4 2\ndirect\n0.666650 0.333300 0.419345 Te\n0.666651 0.333303 0.519844 Te\n0.333298 0.666598 0.093957 W\n0.333315 0.666631 0.469610 W\n0.666691 0.333383 0.281728 W\n0.666691 0.333384 0.657588 W\n0.333353 0.666707 0.701562 Se\n0.666636 0.333273 0.049988 Se\n0.666642 0.333285 0.138007 Se\n0.333351 0.666707 0.613571 Se\n0.333357 0.666716 0.321883 S\n0.333357 0.666716 0.241665 S\n",
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{
"id": "jvasp-99124",
"created_at": "2022-09-04T14:36:03.604202Z",
"updated_at": "2022-09-04T14:36:03.604222Z",
"structure_string": "Na8 Li10 B6 O18\n1.0\n6.960258 -0.014297 1.862215\n3.110794 6.226424 1.862215\n0.017359 0.010708 9.785186\nNa Li B O\n8 10 6 18\ndirect\n0.879131 0.363658 0.483775 Na\n0.222907 0.333562 0.785179 Na\n0.666438 0.777092 0.714823 Na\n0.636342 0.120869 0.016226 Na\n0.333562 0.222907 0.285179 Na\n0.777093 0.666438 0.214823 Na\n0.363658 0.879130 0.983775 Na\n0.120870 0.636342 0.516227 Na\n0.985809 0.923178 0.139674 Li\n0.297779 0.517126 0.011544 Li\n0.482874 0.702221 0.488458 Li\n0.076821 0.014192 0.360328 Li\n0.721251 0.278749 0.250001 Li\n0.702222 0.482873 0.988458 Li\n0.923179 0.985807 0.639674 Li\n0.278749 0.721250 0.750001 Li\n0.014192 0.076821 0.860328 Li\n0.517127 0.297778 0.511544 Li\n0.917562 0.747478 0.904494 B\n0.747479 0.917561 0.404494 B\n0.082438 0.252521 0.095508 B\n0.252521 0.082438 0.595508 B\n0.394225 0.605774 0.250001 B\n0.605775 0.394225 0.750001 B\n0.708623 0.001218 0.263416 O\n0.001218 0.708622 0.763416 O\n0.206048 0.793951 0.250001 O\n0.466260 0.478665 0.144827 O\n0.521334 0.533740 0.355175 O\n0.033780 0.790411 0.977259 O\n0.478666 0.466259 0.644827 O\n0.793952 0.206048 0.750001 O\n0.277689 0.249567 0.028729 O\n0.750433 0.722310 0.471272 O\n0.291378 -0.001218 0.736585 O\n0.209589 0.966219 0.522743 O\n-0.001218 0.291377 0.236585 O\n0.533740 0.521334 0.855175 O\n0.966220 0.209588 0.022743 O\n0.790411 0.033780 0.477258 O\n0.722311 0.750432 0.971272 O\n0.249568 0.277689 0.528729 O\n",
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"formula_full": "Na8 Li10 B6 O18",
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{
"id": "jvasp-43107",
"created_at": "2022-09-04T14:36:03.617769Z",
"updated_at": "2022-09-04T14:36:03.617785Z",
"structure_string": "Li2 Fe3 Sn1 O8\n1.0\n6.010884 0.177766 0.125700\n3.159392 5.116695 0.125700\n3.159392 1.824075 4.782166\nLi Fe Sn O\n2 3 1 8\ndirect\n0.120384 0.120384 0.120384 Li\n0.879614 0.879616 0.879617 Li\n-0.000001 0.500000 0.500000 Fe\n0.499999 0.000001 0.500000 Fe\n0.499999 0.500000 0.000000 Fe\n0.499999 0.500000 0.500001 Sn\n0.266232 0.266233 0.266233 O\n0.250526 0.250528 0.717814 O\n0.250527 0.717813 0.250528 O\n0.717812 0.250528 0.250528 O\n0.282186 0.749473 0.749473 O\n0.749471 0.282188 0.749473 O\n0.749471 0.749473 0.282187 O\n0.733766 0.733768 0.733768 O\n",
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"formula_full": "Li2 Fe3 Sn1 O8",
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{
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"created_at": "2022-09-04T14:35:51.209902Z",
"updated_at": "2022-09-04T14:35:51.209928Z",
"structure_string": "Li3 Mn2 Cr2 O8\n1.0\n5.737443 0.028040 -0.021579\n-0.013921 5.797703 -0.087115\n-2.844653 -2.913687 4.128112\nLi Mn Cr O\n3 2 2 8\ndirect\n0.500000 -0.000000 0.500000 Li\n0.499999 0.499999 -0.000001 Li\n0.000000 -0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.499999 0.499999 Mn\n-0.000000 0.499999 -0.000001 Cr\n0.500000 0.499999 0.499999 Cr\n0.780081 0.260761 0.019326 O\n0.765664 0.277959 0.518465 O\n0.234352 0.252802 0.012313 O\n0.758082 0.744343 0.513741 O\n0.241917 0.255655 0.486257 O\n0.765647 0.747196 0.987685 O\n0.234335 0.722039 0.481533 O\n0.219918 0.739237 0.980672 O\n",
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],
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"formula_full": "Li3 Mn2 Cr2 O8",
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"created_at": "2022-09-04T14:35:57.247966Z",
"updated_at": "2022-09-04T14:35:57.247983Z",
"structure_string": "Li2 Co4 O7 F1\n1.0\n5.676525 -0.043210 -0.040545\n-2.786244 4.945775 0.040799\n-2.858036 -1.618659 4.671944\nLi Co O F\n2 4 7 1\ndirect\n0.496200 0.500352 -0.003447 Li\n0.751410 0.115732 0.867127 Li\n0.249185 0.885110 0.134293 Co\n0.985448 0.997038 0.492241 Co\n0.495183 0.506792 0.492234 Co\n0.007564 0.498286 0.505841 Co\n0.024326 0.262795 0.287135 O\n0.466047 0.709463 0.713736 O\n0.004266 0.247684 0.713711 O\n-0.000162 0.751714 0.282545 O\n0.523187 0.749361 0.272562 O\n0.530829 0.282712 0.282552 O\n0.980542 0.739918 0.720467 O\n0.485964 0.253033 0.738994 F\n",
"nsites": 14,
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{
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"structure_string": "Rb4 As4 O4 F16\n1.0\n5.118723 0.000000 -0.166741\n0.000000 5.949780 0.000000\n0.041295 0.000000 14.073069\nRb As O F\n4 4 4 16\ndirect\n0.486087 0.627994 0.153192 Rb\n0.513913 0.372006 0.846808 Rb\n0.986087 0.872006 0.653192 Rb\n0.013913 0.127994 0.346808 Rb\n0.073733 0.117948 0.078732 As\n0.426267 0.617948 0.421268 As\n0.926267 0.882052 0.921268 As\n0.573733 0.382052 0.578733 As\n0.709661 0.600301 0.502478 O\n0.790339 0.100301 0.997522 O\n0.290339 0.399699 0.497522 O\n0.209661 0.899699 0.002478 O\n0.554278 0.409956 0.339568 F\n0.723953 0.155141 0.515876 F\n0.776047 0.655141 0.984124 F\n0.276047 0.844859 0.484124 F\n0.429163 0.172191 0.652366 F\n0.945721 0.909956 0.160432 F\n0.070838 0.672191 0.847634 F\n0.929163 0.327809 0.152366 F\n0.857929 0.381125 0.657203 F\n0.642071 0.881125 0.842797 F\n0.223953 0.344859 0.015876 F\n0.357929 0.118875 0.157203 F\n0.445722 0.590044 0.660432 F\n0.054279 0.090044 0.839568 F\n0.570837 0.827809 0.347634 F\n0.142071 0.618875 0.342797 F\n",
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{
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"updated_at": "2022-09-04T14:35:57.242252Z",
"structure_string": "Al4 B4 Pb4 O16\n1.0\n5.798416 -0.000000 0.000000\n0.000000 6.857548 0.000000\n0.000000 0.000000 8.231830\nAl B Pb O\n4 4 4 16\ndirect\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.750001 0.728015 0.242709 B\n0.750001 0.228015 0.257291 B\n0.250000 0.771986 0.742709 B\n0.250000 0.271985 0.757291 B\n0.750001 0.451567 0.859880 Pb\n0.750001 0.951567 0.640120 Pb\n0.250000 0.548434 0.140120 Pb\n0.250000 0.048433 0.359880 Pb\n0.750001 0.829555 0.097019 O\n0.543926 0.674604 0.316023 O\n0.750001 0.603764 0.607207 O\n0.250000 0.670446 0.597019 O\n0.043925 0.825397 0.816023 O\n0.543926 0.174603 0.183977 O\n0.250000 0.170446 0.902981 O\n0.956075 0.674604 0.316023 O\n0.250000 0.896236 0.107207 O\n0.043925 0.325397 0.683977 O\n0.750001 0.103764 0.892793 O\n0.456075 0.325397 0.683977 O\n0.250000 0.396236 0.392793 O\n0.956075 0.174603 0.183977 O\n0.750001 0.329554 0.402981 O\n0.456075 0.825397 0.816023 O\n",
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"formula_full": "Al4 B4 Pb4 O16",
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{
"id": "jvasp-48671",
"created_at": "2022-09-04T14:35:57.225240Z",
"updated_at": "2022-09-04T14:35:57.225253Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n5.198678 0.017671 -0.002931\n0.149140 5.197417 0.012974\n0.052951 0.032016 6.316043\nLi Co Si O\n3 2 2 8\ndirect\n0.187530 0.187189 0.248861 Li\n0.685535 0.314402 0.499981 Li\n0.812912 0.812352 0.751164 Li\n0.182351 0.174237 0.758231 Co\n0.825869 0.817548 0.241722 Co\n0.673335 0.326572 0.999995 Si\n0.318946 0.681156 0.500012 Si\n0.799193 0.194407 0.218393 O\n0.805409 0.200651 0.781582 O\n0.364758 0.271022 0.997369 O\n0.287759 0.363172 0.507945 O\n0.729210 0.635032 0.002629 O\n0.637017 0.712082 0.492053 O\n0.186496 0.812044 0.289474 O\n0.188169 0.813657 0.710574 O\n",
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"formula_full": "Li3 Co2 Si2 O8",
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{
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"created_at": "2022-09-04T14:35:48.954931Z",
"updated_at": "2022-09-04T14:35:48.954957Z",
"structure_string": "Pr2 Al6 B8 O24\n1.0\n4.720697 3.660493 -0.007885\n-4.720697 3.660493 -0.007885\n0.000000 2.608644 10.905806\nPr Al B O\n2 6 8 24\ndirect\n0.962379 0.037619 0.750001 Pr\n0.037619 0.962379 0.250001 Pr\n0.693752 0.195096 0.028547 Al\n0.804902 0.306247 0.471454 Al\n0.589590 0.410409 0.250001 Al\n0.195096 0.693751 0.528547 Al\n0.306247 0.804902 0.971454 Al\n0.410408 0.589589 0.750001 Al\n0.122562 0.491714 0.222107 B\n0.508285 0.877437 0.277894 B\n0.877436 0.508284 0.777894 B\n0.491714 0.122562 0.722108 B\n0.776904 0.718988 0.006039 B\n0.281010 0.223095 0.493962 B\n0.223094 0.281010 0.993962 B\n0.718988 0.776903 0.506040 B\n0.492970 0.696628 0.574466 O\n0.897895 0.422801 0.294531 O\n0.577197 0.102104 0.205470 O\n0.102103 0.577197 0.705471 O\n0.002841 0.804531 0.939722 O\n0.997157 0.195468 0.060279 O\n0.804531 0.002841 0.439722 O\n0.303370 0.507027 0.925536 O\n0.195467 0.997157 0.560280 O\n0.422801 0.897894 0.794531 O\n0.507028 0.303371 0.425536 O\n0.182576 0.693729 0.136797 O\n0.693729 0.182576 0.636798 O\n0.817422 0.306269 0.863204 O\n0.306270 0.817422 0.363204 O\n0.631965 0.869687 0.996104 O\n0.130311 0.368033 0.503897 O\n0.869687 0.631965 0.496104 O\n0.271291 0.355525 0.242824 O\n0.644474 0.728708 0.257177 O\n0.728707 0.644473 0.757177 O\n0.355525 0.271291 0.742824 O\n0.696628 0.492971 0.074466 O\n0.368034 0.130311 0.003897 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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],
"chemical_system": "Al-B-O-Pr",
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"density_atomic": 0.10607250077604648,
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"volume_molar": 5.677381711509467,
"formula_full": "Pr2 Al6 B8 O24",
"formula_reduced": "PrAl3(BO3)4",
"formula_anonymous": "AB3C4D12",
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},
{
"id": "jvasp-90899",
"created_at": "2022-09-04T14:35:56.482693Z",
"updated_at": "2022-09-04T14:35:56.482709Z",
"structure_string": "K4 Si8 B4 O24\n1.0\n4.726590 0.000000 0.000000\n0.000000 10.010161 0.000000\n0.000000 0.000000 10.503931\nK Si B O\n4 8 4 24\ndirect\n0.801303 0.966851 0.811881 K\n0.698697 0.033148 0.311881 K\n0.301303 0.533148 0.188119 K\n0.198697 0.466852 0.688119 K\n0.789058 0.608503 0.934498 Si\n0.710942 0.391497 0.434498 Si\n0.289058 0.891497 0.065502 Si\n0.210942 0.108503 0.565502 Si\n0.266856 0.801381 0.576021 Si\n0.233144 0.198619 0.076022 Si\n0.766856 0.698619 0.423978 Si\n0.733144 0.301381 0.923978 Si\n0.707394 0.231831 0.657520 B\n0.792606 0.768169 0.157520 B\n0.207394 0.268169 0.342480 B\n0.292606 0.731831 0.842480 B\n0.380617 0.050685 0.081877 O\n0.119383 0.949315 0.581877 O\n0.975004 0.193638 0.971069 O\n0.524996 0.806362 0.471069 O\n0.475004 0.306362 0.028931 O\n0.024996 0.693638 0.528931 O\n0.606268 0.254482 0.788940 O\n0.893732 0.745518 0.288940 O\n0.106268 0.245518 0.211060 O\n0.393732 0.754482 0.711060 O\n0.545440 0.119885 0.602847 O\n0.011702 0.197059 0.660033 O\n0.045440 0.380115 0.397153 O\n0.454560 0.619885 0.897153 O\n0.662869 0.357553 0.585525 O\n0.837131 0.642447 0.085525 O\n0.162869 0.142447 0.414475 O\n0.337131 0.857553 0.914475 O\n0.619383 0.550685 0.418123 O\n0.488298 0.802941 0.160033 O\n0.511702 0.302941 0.339967 O\n0.988298 0.697059 0.839967 O\n0.954560 0.880115 0.102847 O\n0.880617 0.449315 0.918123 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"B",
"O"
],
"chemical_system": "B-K-O-Si",
"density": 2.7007505626542434,
"density_atomic": 0.0804857762006884,
"volume": 496.9822232969641,
"volume_molar": 7.482242259780172,
"formula_full": "K4 Si8 B4 O24",
"formula_reduced": "KSi2BO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.630009878333333,
"spacegroup": 19
}
]
}