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{
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"structure_string": "K1 Cu2 P2 H3 O8 F2\n1.0\n4.584763 -0.039240 3.191494\n-3.677356 6.875089 0.000000\n-4.584763 0.039240 3.191494\nK Cu P H O F\n1 2 2 3 8 2\ndirect\n0.000000 0.000000 0.000000 K\n-0.000000 0.500000 0.500000 Cu\n0.499999 0.500000 0.000000 Cu\n0.566557 0.764147 0.433442 P\n0.433441 0.235853 0.566557 P\n-0.000000 0.500000 0.000000 H\n0.199461 0.713743 0.800537 H\n0.800537 0.286257 0.199462 H\n0.151614 0.570711 0.848385 O\n0.848384 0.429289 0.151614 O\n0.331339 0.267664 0.265130 O\n0.734869 0.267664 0.668659 O\n0.687456 0.684399 0.312543 O\n0.265129 0.732336 0.331340 O\n0.312543 0.315601 0.687456 O\n0.668659 0.732336 0.734869 O\n0.686886 0.001207 0.313112 F\n0.313112 -0.001207 0.686886 F\n",
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{
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"structure_string": "Sr2 Er2 Al3 Si5 N11 O3\n1.0\n3.093951 -5.358879 -0.000000\n3.093951 5.358879 0.000000\n-0.000000 0.000000 10.401111\nSr Er Al Si N O\n2 2 3 5 11 3\ndirect\n0.333333 0.666667 0.131561 Sr\n0.666667 0.333333 0.648619 Sr\n0.333333 0.666667 0.643656 Er\n0.666667 0.333333 0.347268 Er\n0.161983 0.838017 0.436034 Al\n0.161983 0.323966 0.436034 Al\n0.676034 0.838017 0.436034 Al\n0.830469 0.169531 0.932938 Si\n0.830469 0.660939 0.932938 Si\n0.000000 0.000000 0.212034 Si\n0.000000 0.000000 0.706094 Si\n0.339061 0.169531 0.932938 Si\n0.491070 0.982140 0.495580 N\n0.853486 0.146514 0.775833 N\n0.017859 0.508930 0.495580 N\n0.853486 0.706973 0.775833 N\n0.700060 0.850029 0.261322 N\n0.149970 0.850029 0.261322 N\n0.293027 0.146514 0.775833 N\n0.149971 0.299940 0.261322 N\n0.000000 0.000000 0.014925 N\n0.000000 0.000000 0.531616 N\n0.491070 0.508930 0.495580 N\n0.525714 0.051429 0.981694 O\n0.948571 0.474286 0.981694 O\n0.525714 0.474286 0.981694 O\n",
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"formula_full": "Sr2 Er2 Al3 Si5 N11 O3",
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{
"id": "jvasp-61639",
"created_at": "2022-09-04T14:36:20.598817Z",
"updated_at": "2022-09-04T14:36:20.598851Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335711 4.335711 4.469813\n4.335711 -4.335711 4.469813\n4.335711 4.335711 -4.469813\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.971951 0.014798 0.349043 Na\n0.665754 0.622908 0.650956 Na\n0.377092 0.028048 0.042847 Na\n0.985201 0.334245 0.957153 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.490430 0.250311 0.732030 Si\n0.518281 0.758399 0.267970 Si\n0.749688 0.481718 0.240119 Si\n0.241600 0.509570 0.759881 Si\n0.000000 0.000000 0.000000 Cl\n0.306175 0.589239 0.017803 O\n0.410761 0.428563 0.716936 O\n0.003079 0.309708 0.610815 O\n0.690292 0.301109 0.693371 O\n0.607736 0.996921 0.306629 O\n0.282815 0.009914 0.566530 O\n0.443384 0.716285 0.433470 O\n0.283715 0.717184 0.727098 O\n0.990085 0.556616 0.272901 O\n0.711627 0.693824 0.283064 O\n0.571436 0.288373 0.982197 O\n0.698891 0.392263 0.389184 O\n",
"nsites": 23,
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"density_atomic": 0.06843178018029611,
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"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
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{
"id": "jvasp-43823",
"created_at": "2022-09-04T14:36:20.917823Z",
"updated_at": "2022-09-04T14:36:20.917846Z",
"structure_string": "Li1 V1 Fe1 P2 O8 F2\n1.0\n4.796747 -0.295323 1.646984\n-0.942251 4.941394 1.661357\n0.075451 -0.136365 7.350992\nLi V Fe P O F\n1 1 1 2 8 2\ndirect\n0.756391 0.388236 0.173680 Li\n0.002894 0.001450 0.994801 V\n0.000496 -0.006365 0.506123 Fe\n0.675029 0.365865 0.759459 P\n0.319279 0.637202 0.240754 P\n0.355182 0.214793 0.917218 O\n0.759988 0.237051 0.594753 O\n0.682744 0.666513 0.674430 O\n0.107018 0.665829 0.128569 O\n0.854209 0.316748 -0.102470 O\n0.327655 0.337392 0.326342 O\n0.252512 0.776649 0.399297 O\n0.636975 0.774817 0.077120 O\n0.871895 0.062065 0.257070 F\n0.127542 0.946336 0.741441 F\n",
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{
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"structure_string": "Na7 Al1 H2 C4 O12 F4\n1.0\n6.390664 -0.046922 -0.837358\n-3.389738 5.832191 -0.290671\n-0.009356 0.001844 8.860151\nNa Al H C O F\n7 1 2 4 12 4\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 -0.000000 Na\n0.500000 0.000000 -0.000000 Na\n0.274984 0.615077 0.641591 Na\n0.725014 0.384923 0.358408 Na\n0.221931 0.881763 0.357154 Na\n0.778067 0.118237 0.642846 Na\n-0.000000 0.500000 0.000000 Al\n0.240771 0.237793 0.505803 H\n0.759227 0.762206 0.494196 H\n0.712327 0.887855 0.299714 C\n0.287671 0.112145 0.700286 C\n0.795621 0.610258 0.714472 C\n0.204377 0.389742 0.285527 C\n0.286647 0.260353 0.339413 O\n0.153679 0.507864 0.373499 O\n0.846319 0.492135 0.626500 O\n0.175853 0.392498 0.135665 O\n0.824145 0.607501 0.864335 O\n0.713351 0.739647 0.660586 O\n0.648720 0.008867 0.372691 O\n0.708205 0.867803 0.156632 O\n0.205739 0.233770 0.617935 O\n0.794259 0.766229 0.382065 O\n0.351279 0.991132 0.627309 O\n0.291793 0.132196 0.843368 O\n0.154003 0.788523 0.107351 F\n0.250444 0.609729 0.891080 F\n0.749555 0.390270 0.108919 F\n0.845995 0.211477 0.892649 F\n",
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{
"id": "jvasp-48330",
"created_at": "2022-09-04T14:36:14.485746Z",
"updated_at": "2022-09-04T14:36:14.485773Z",
"structure_string": "Na6 Li2 Mn2 B2 P2 O14\n1.0\n0.000000 5.122899 0.112130\n6.513906 0.000000 0.000000\n0.000000 -0.576811 -9.972217\nNa Li Mn B P O\n6 2 2 2 2 14\ndirect\n0.244885 0.750000 0.052991 Na\n0.799288 0.001021 0.226073 Na\n0.799288 0.498980 0.226073 Na\n0.200712 0.501021 0.773928 Na\n0.200712 0.998980 0.773928 Na\n0.755116 0.250000 0.947009 Na\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.327299 0.250000 0.311775 Mn\n0.672701 0.750000 0.688225 Mn\n0.274748 0.250000 0.060536 B\n0.725253 0.750000 0.939465 B\n0.644555 0.250000 0.581816 P\n0.355446 0.750000 0.418184 P\n0.940964 0.750000 0.863146 O\n0.743782 0.750000 0.076175 O\n0.059036 0.250000 0.136854 O\n0.515605 0.250000 0.137552 O\n0.225402 0.942637 0.347700 O\n0.225402 0.557364 0.347700 O\n0.736305 0.250000 0.434584 O\n0.655739 0.750000 0.417289 O\n0.344261 0.250000 0.582712 O\n0.263696 0.750000 0.565416 O\n0.774598 0.442636 0.652300 O\n0.774598 0.057364 0.652300 O\n0.484395 0.750000 0.862448 O\n0.256219 0.250000 0.923825 O\n",
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{
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"created_at": "2022-09-04T14:38:01.572186Z",
"updated_at": "2022-09-04T14:38:01.572208Z",
"structure_string": "Li6 Cr1 Fe1 P2 C2 O14\n1.0\n0.000000 4.945344 0.075402\n6.332663 0.000000 0.000000\n0.000000 -0.816921 -8.581772\nLi Cr Fe P C O\n6 1 1 2 2 14\ndirect\n0.802176 0.500000 0.887916 Li\n0.275945 0.259978 0.729502 Li\n0.275945 0.740022 0.729502 Li\n0.721501 0.770527 0.269887 Li\n0.721501 0.229473 0.269887 Li\n0.195184 0.000000 0.104830 Li\n0.197431 0.500000 0.331562 Cr\n0.791424 0.000000 0.667384 Fe\n0.269870 0.000000 0.409073 P\n0.740570 0.500000 0.592436 P\n0.666656 0.000000 0.961767 C\n0.324399 0.500000 0.038935 C\n0.489454 0.500000 0.170480 O\n0.153874 0.811471 0.304988 O\n0.153874 0.188528 0.304988 O\n0.834674 0.500000 0.427705 O\n0.586510 0.000000 0.422786 O\n0.426060 0.500000 0.579678 O\n0.919222 0.000000 0.939939 O\n0.856519 0.689427 0.694321 O\n0.856519 0.310572 0.694321 O\n0.486626 0.000000 0.838611 O\n0.420016 0.500000 0.905505 O\n0.589131 0.000000 0.101037 O\n0.176206 0.000000 0.571786 O\n0.068707 0.500000 0.051170 O\n",
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{
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"structure_string": "Li6 V1 Cr1 P2 C2 O14\n1.0\n0.000000 4.920043 0.064383\n6.416994 0.000000 0.000000\n0.000000 -0.792397 -8.556945\nLi V Cr P C O\n6 1 1 2 2 14\ndirect\n0.806239 0.000000 0.896359 Li\n0.278073 0.765988 0.727676 Li\n0.278073 0.234011 0.727676 Li\n0.723815 0.271867 0.271909 Li\n0.723815 0.728132 0.271909 Li\n0.197961 0.500000 0.113950 Li\n0.205288 0.000000 0.326984 V\n0.802542 0.500000 0.667697 Cr\n0.259893 0.500000 0.406131 P\n0.731913 0.000000 0.589769 P\n0.677135 0.500000 0.962578 C\n0.332964 0.000000 0.040657 C\n0.514281 0.000000 0.163292 O\n0.141080 0.314300 0.304882 O\n0.141080 0.685699 0.304882 O\n0.832409 0.000000 0.427387 O\n0.575471 0.500000 0.416042 O\n0.413022 0.000000 0.570603 O\n0.934076 0.500000 0.951370 O\n0.842783 0.187347 0.694201 O\n0.842783 0.812653 0.694201 O\n0.511775 0.500000 0.831218 O\n0.404200 0.000000 0.900014 O\n0.579584 0.500000 0.096511 O\n0.169960 0.500000 0.572940 O\n0.079771 0.000000 0.069159 O\n",
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{
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"structure_string": "Cd1 Hg4 C6 S6 Br4 N6\n1.0\n6.041147 0.000000 1.723344\n3.020574 8.907436 0.861672\n-0.190088 0.000000 12.116587\nCd Hg C S Br N\n1 4 6 6 4 6\ndirect\n0.035630 -0.000000 -0.000000 Cd\n0.474105 0.685701 0.378656 Hg\n0.852760 0.685701 0.621344 Hg\n0.159805 0.314300 0.378656 Hg\n0.538461 0.314300 0.621344 Hg\n0.933429 0.736423 0.854755 C\n0.788183 0.736423 0.145244 C\n0.524608 0.263577 0.145245 C\n0.259626 -0.000000 0.228591 C\n0.488217 -0.000000 0.771409 C\n0.669852 0.263577 0.854755 C\n0.257747 0.385668 0.175348 S\n0.658757 -0.000000 0.642852 S\n0.301609 -0.000000 0.357148 S\n0.433096 0.385668 0.824652 S\n0.643414 0.614333 0.175348 S\n0.818763 0.614333 0.824652 S\n0.061211 0.307597 0.599449 Br\n0.368809 0.692403 0.599448 Br\n0.660660 0.307597 0.400551 Br\n0.968257 0.692403 0.400551 Br\n0.232623 -0.000000 0.136316 N\n0.015838 0.820210 0.879082 N\n0.836047 0.179791 0.879082 N\n0.715130 0.179791 0.120917 N\n0.368939 -0.000000 0.863684 N\n0.894920 0.820210 0.120917 N\n",
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{
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"created_at": "2022-09-04T14:38:02.931456Z",
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"structure_string": "Li2 V1 Cr1 P2 H2 O10\n1.0\n5.118740 0.008870 -0.018283\n-0.725031 5.288531 -0.003858\n-2.350853 -2.377691 6.440414\nLi V Cr P H O\n2 1 1 2 2 10\ndirect\n0.746574 0.390553 0.822831 Li\n0.253426 0.609447 0.177168 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 Cr\n0.679496 0.366404 0.233078 P\n0.320504 0.633596 0.766921 P\n0.364698 0.071148 0.351019 H\n0.635303 0.928852 0.648980 H\n0.687432 0.665308 0.336353 O\n0.628626 0.753006 0.931703 O\n0.107814 0.654548 0.879924 O\n0.892187 0.345452 0.120076 O\n0.835876 0.040526 0.719919 O\n0.312569 0.334692 0.663647 O\n0.736613 0.216960 0.390474 O\n0.263388 0.783040 0.609525 O\n0.371375 0.246994 0.068297 O\n0.164125 0.959474 0.280081 O\n",
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{
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"created_at": "2022-09-04T14:35:57.492777Z",
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"structure_string": "Ca4 Mg1 B4 H6 C2 O18\n1.0\n4.304910 8.728761 -0.016549\n-4.304910 8.728761 -0.016549\n0.000000 0.899591 4.396837\nCa Mg B H C O\n4 1 4 6 2 18\ndirect\n0.075858 0.610900 0.145538 Ca\n0.389100 0.924142 0.854462 Ca\n0.924142 0.389100 0.854462 Ca\n0.610900 0.075858 0.145538 Ca\n0.000000 0.000000 0.000000 Mg\n0.228260 0.771740 0.500000 B\n0.771740 0.228260 0.500000 B\n0.901144 0.901144 0.614286 B\n0.098856 0.098856 0.385714 B\n0.218387 0.218387 0.318633 H\n0.781613 0.781613 0.681367 H\n0.593853 0.389748 0.211220 H\n0.610252 0.406147 0.788781 H\n0.406147 0.610252 0.788781 H\n0.389748 0.593853 0.211220 H\n0.309545 0.309545 0.746030 C\n0.690455 0.690455 0.253971 C\n0.179788 0.179788 0.186611 O\n0.820212 0.820212 0.813390 O\n0.418795 0.154909 0.649318 O\n0.845091 0.581204 0.350682 O\n0.581204 0.845091 0.350682 O\n0.154909 0.418795 0.649318 O\n0.628315 0.280548 0.326627 O\n0.719452 0.371685 0.673373 O\n0.897827 0.897827 0.303974 O\n0.280548 0.628315 0.326627 O\n0.805816 0.080806 0.718310 O\n0.919194 0.194183 0.281690 O\n0.194183 0.919194 0.281690 O\n0.080806 0.805816 0.718310 O\n0.102173 0.102173 0.696026 O\n0.647933 0.647933 0.048305 O\n0.371685 0.719452 0.673373 O\n0.352067 0.352067 0.951695 O\n",
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"elements": [
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],
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"density": 2.7423445957087433,
"density_atomic": 0.10587966840519628,
"volume": 330.56393665738284,
"volume_molar": 5.687721590658524,
"formula_full": "Ca4 Mg1 B4 H6 C2 O18",
"formula_reduced": "Ca4MgB4H6(CO9)2",
"formula_anonymous": "AB2C4D4E6F18",
"energy_above_hull": 3.119450116095238,
"spacegroup": 12
},
{
"id": "jvasp-97715",
"created_at": "2022-09-04T14:36:01.940025Z",
"updated_at": "2022-09-04T14:36:01.940045Z",
"structure_string": "Li4 B4 H60 C20 N4 O12\n1.0\n8.791259 0.000000 -2.777034\n0.000000 9.615205 0.000000\n0.034519 0.000000 9.988483\nLi B H C N O\n4 4 60 20 4 12\ndirect\n0.852451 0.677269 0.815270 Li\n0.647549 0.177269 0.184731 Li\n0.147549 0.322731 0.184730 Li\n0.352451 0.822731 0.815270 Li\n0.408296 0.337422 0.221972 B\n0.091704 0.837422 0.778028 B\n0.908296 0.162578 0.221972 B\n0.591704 0.662578 0.778028 B\n0.839505 0.102067 0.296088 H\n0.340361 0.227960 0.178387 H\n0.476354 0.368101 0.951885 H\n0.034394 0.210501 0.510208 H\n0.023646 0.868101 0.048115 H\n0.199204 0.300739 0.494843 H\n0.147971 0.524518 0.962397 H\n0.837193 0.594102 0.175574 H\n0.337982 0.508800 0.746841 H\n0.965606 0.789499 0.489793 H\n0.259809 0.083576 0.658425 H\n0.486002 0.867728 0.589213 H\n0.159639 0.727960 0.821613 H\n0.385559 0.495363 0.586802 H\n0.699204 0.199261 0.494844 H\n0.840361 0.272040 0.178387 H\n0.594711 0.586468 0.877544 H\n0.852029 0.475482 0.037603 H\n0.939833 0.344616 0.648642 H\n0.780903 0.411585 0.407510 H\n0.523646 0.631898 0.048115 H\n0.013999 0.367729 0.410787 H\n0.162018 0.008801 0.253159 H\n0.565423 0.319249 0.818135 H\n0.300796 0.800738 0.505156 H\n0.647971 0.975481 0.962397 H\n0.434577 0.680751 0.181865 H\n0.614442 0.504637 0.413198 H\n0.534394 0.289499 0.510208 H\n0.280903 0.088415 0.407510 H\n0.060167 0.655384 0.351358 H\n0.662807 0.094102 0.824427 H\n0.240191 0.583575 0.341575 H\n0.740191 0.916424 0.341575 H\n0.759809 0.416424 0.658426 H\n0.339505 0.397933 0.296087 H\n0.465606 0.710500 0.489792 H\n0.986002 0.632271 0.589213 H\n0.094711 0.913531 0.877544 H\n0.885559 0.004637 0.586802 H\n0.560167 0.844615 0.351358 H\n0.065423 0.180751 0.818135 H\n0.352029 0.024518 0.037603 H\n0.976354 0.131898 0.951886 H\n0.513999 0.132271 0.410787 H\n0.934577 0.819248 0.181865 H\n0.837982 0.991199 0.746841 H\n0.405290 0.413531 0.122456 H\n0.219097 0.588414 0.592490 H\n0.114442 -0.004637 0.413198 H\n0.719097 0.911585 0.592491 H\n0.439833 0.155384 0.648642 H\n0.660495 0.602066 0.703913 H\n0.659639 0.772039 0.821614 H\n0.662018 0.491199 0.253160 H\n0.337193 0.905898 0.175573 H\n0.162807 0.405898 0.824427 H\n0.800796 0.699261 0.505157 H\n0.905290 0.086468 0.122457 H\n0.160495 0.897933 0.703913 H\n0.162079 0.065571 0.348232 C\n0.004340 0.785062 0.115318 C\n0.871629 0.377144 0.717330 C\n0.094422 0.440151 0.891840 C\n0.837921 0.934429 0.651769 C\n0.337921 0.565570 0.651768 C\n0.995660 0.214937 0.884683 C\n0.504340 0.714937 0.115318 C\n0.495660 0.285063 0.884682 C\n0.405578 0.940150 0.108160 C\n0.662079 0.434429 0.348232 C\n0.918849 0.728147 0.562128 C\n0.905578 0.559849 0.108161 C\n0.418849 0.771853 0.562128 C\n0.581151 0.228147 0.437872 C\n0.628371 0.877143 0.282670 C\n0.081151 0.271853 0.437872 C\n0.594422 0.059849 0.891840 C\n0.371629 0.122856 0.717330 C\n0.128371 0.622856 0.282670 C\n0.573457 0.306481 0.310269 N\n0.073457 0.193519 0.310269 N\n0.926543 0.806481 0.689731 N\n0.426543 0.693518 0.689731 N\n0.148988 0.737033 0.199988 O\n0.449274 0.011752 0.806059 O\n0.648988 0.762967 0.199988 O\n0.572894 0.174950 0.974836 O\n0.550726 0.988247 0.193941 O\n0.072894 0.325050 0.974836 O\n0.949275 0.488248 0.806059 O\n0.427106 0.825050 0.025164 O\n0.851012 0.262967 0.800012 O\n0.351012 0.237033 0.800012 O\n0.927106 0.674949 0.025164 O\n0.050726 0.511752 0.193941 O\n",
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"elements": [
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],
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"density": 1.2174754299368726,
"density_atomic": 0.12304113725909664,
"volume": 845.2457634636428,
"volume_molar": 4.8944124657420405,
"formula_full": "Li4 B4 H60 C20 N4 O12",
"formula_reduced": "LiBH15C5NO3",
"formula_anonymous": "ABCD3E5F15",
"energy_above_hull": 4.234093705128205,
"spacegroup": 14
}
]
}