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{
"id": "jvasp-21557",
"created_at": "2022-09-04T14:36:49.201257Z",
"updated_at": "2022-09-04T14:36:49.201277Z",
"structure_string": "Ca16 C4 N16\n1.0\n3.554153 -0.000000 0.000000\n0.000000 11.433818 0.000000\n0.000000 0.000000 13.849219\nCa C N\n16 4 16\ndirect\n0.250000 0.139738 0.239935 Ca\n0.749999 0.386647 0.327897 Ca\n0.250000 0.613353 0.672103 Ca\n0.749999 0.886647 0.172103 Ca\n0.250000 0.113353 0.827897 Ca\n0.749999 0.620675 0.460372 Ca\n0.250000 0.379325 0.539628 Ca\n0.749999 0.120675 0.039628 Ca\n0.250000 0.879325 0.960372 Ca\n0.749999 0.123552 0.615577 Ca\n0.250000 0.876448 0.384423 Ca\n0.749999 0.623552 0.884423 Ca\n0.250000 0.376448 0.115577 Ca\n0.749999 0.360262 0.739935 Ca\n0.250000 0.639738 0.260065 Ca\n0.749999 0.860262 0.760065 Ca\n0.749999 0.139467 0.412836 C\n0.250000 0.860533 0.587164 C\n0.749999 0.639467 0.087164 C\n0.250000 0.360533 0.912836 C\n0.250000 0.233819 0.684567 N\n0.749999 0.766181 0.315433 N\n0.749999 0.499644 0.616636 N\n0.250000 0.500356 0.383364 N\n0.749999 -0.000356 0.883364 N\n0.250000 0.000356 0.116636 N\n0.749999 0.266181 0.184567 N\n0.749999 0.233138 0.457861 N\n0.749999 0.733138 0.042139 N\n0.250000 0.266862 0.957861 N\n0.749999 0.045034 0.368398 N\n0.250000 0.954966 0.631602 N\n0.749999 0.545034 0.131602 N\n0.250000 0.454966 0.868398 N\n0.250000 0.766862 0.542139 N\n0.250000 0.733819 0.815433 N\n",
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{
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"created_at": "2022-09-04T14:36:11.847312Z",
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"structure_string": "Li2 Be1 Cu1\n1.0\n2.810497 0.000000 -0.000000\n0.000000 2.810497 -0.000000\n-0.000000 0.000000 6.742592\nLi Be Cu\n2 1 1\ndirect\n0.000000 0.000000 0.956301 Li\n0.500001 0.500001 0.296938 Li\n0.000000 0.000000 0.547026 Be\n0.500001 0.500001 0.699735 Cu\n",
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{
"id": "jvasp-118315",
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"updated_at": "2022-09-04T14:38:48.362414Z",
"structure_string": "Sr1 O1 F1\n1.0\n4.270570 0.161576 0.000000\n-2.110475 3.710966 0.000000\n0.000000 0.000000 4.666610\nSr O F\n1 1 1\ndirect\n0.662596 0.670461 0.000000 Sr\n0.015841 0.318796 0.000000 O\n0.321563 0.010745 0.000000 F\n",
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{
"id": "jvasp-46267",
"created_at": "2022-09-04T14:38:09.562659Z",
"updated_at": "2022-09-04T14:38:09.562684Z",
"structure_string": "Li8 Cr2 O8\n1.0\n-5.131995 -0.025269 0.024443\n1.951163 4.795088 -0.010414\n-0.923462 -2.376685 -7.207075\nLi Cr O\n8 2 8\ndirect\n0.741477 0.239952 0.004668 Li\n0.218021 0.395019 0.209464 Li\n0.252717 0.914748 0.417718 Li\n0.759366 0.492851 0.437838 Li\n0.240634 0.507150 0.562161 Li\n0.747282 0.085253 0.582281 Li\n0.781979 0.604982 0.790535 Li\n0.258523 0.760049 0.995331 Li\n0.219028 0.161422 0.775918 Cr\n0.780971 0.838579 0.224082 Cr\n0.660252 0.839530 0.018217 O\n0.001022 0.630252 0.194475 O\n0.516471 0.699546 0.384330 O\n0.969932 0.197580 0.374646 O\n0.030067 0.802421 0.625353 O\n0.483529 0.300455 0.615670 O\n-0.001021 0.369749 0.805524 O\n0.339748 0.160471 0.981782 O\n",
"nsites": 18,
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"formula_full": "Li8 Cr2 O8",
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"spacegroup": 2
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{
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"created_at": "2022-09-04T14:38:33.846385Z",
"updated_at": "2022-09-04T14:38:33.846411Z",
"structure_string": "Na4 V2 C2 S2 O14\n1.0\n0.000000 5.225553 -0.028824\n6.656603 0.000000 0.000000\n0.000000 -0.101379 -8.959807\nNa V C S O\n4 2 2 2 14\ndirect\n0.771560 0.000571 0.216938 Na\n0.771560 0.499429 0.216938 Na\n0.228439 0.500571 0.783061 Na\n0.228439 0.999429 0.783061 Na\n0.220428 0.250000 0.355998 V\n0.779571 0.750000 0.644002 V\n0.290349 0.250000 0.078967 C\n0.709650 0.750000 0.921032 C\n0.283601 0.750000 0.415690 S\n0.716399 0.250000 0.584310 S\n0.521895 0.750000 0.822260 O\n0.804827 0.070460 0.667161 O\n0.804827 0.429540 0.667161 O\n0.173439 0.750000 0.568898 O\n0.430104 0.250000 0.571465 O\n0.569896 0.750000 0.428535 O\n0.062399 0.250000 0.140238 O\n0.195172 0.570459 0.332839 O\n0.195172 0.929540 0.332839 O\n0.478104 0.250000 0.177740 O\n0.937600 0.750000 0.859762 O\n0.673335 0.750000 0.059832 O\n0.826560 0.250000 0.431102 O\n0.326664 0.250000 0.940168 O\n",
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"elements": [
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"density": 2.6957283956716678,
"density_atomic": 0.0770017453359344,
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"formula_full": "Na4 V2 C2 S2 O14",
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"spacegroup": 11
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{
"id": "jvasp-43735",
"created_at": "2022-09-04T14:38:16.215622Z",
"updated_at": "2022-09-04T14:38:16.215642Z",
"structure_string": "Li8 Fe2 O6 F2\n1.0\n5.105455 0.054702 0.038524\n1.823655 4.881993 -0.029359\n1.067228 2.320975 7.461546\nLi Fe O F\n8 2 6 2\ndirect\n0.214105 0.829355 0.273504 Li\n0.751956 0.958056 0.052840 Li\n0.747829 0.485397 0.922035 Li\n0.764622 0.744558 0.492506 Li\n0.235381 0.255440 0.507494 Li\n0.252174 0.514601 0.077964 Li\n0.248047 0.041942 0.947159 Li\n0.785898 0.170643 0.726496 Li\n0.780486 0.404548 0.262586 Fe\n0.219517 0.595450 0.737414 Fe\n0.976504 0.443111 0.685242 O\n0.485104 0.301833 0.889864 O\n0.033350 0.831490 0.876716 O\n0.966653 0.168508 0.123284 O\n0.514899 0.698165 0.110136 O\n0.023499 0.556887 0.314757 O\n0.346866 0.836288 0.497428 F\n0.653137 0.163710 0.502572 F\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.09701324066386979,
"volume": 185.54168355602266,
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"formula_full": "Li8 Fe2 O6 F2",
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"formula_anonymous": "ABC3D4",
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{
"id": "jvasp-89396",
"created_at": "2022-09-04T14:36:09.417841Z",
"updated_at": "2022-09-04T14:36:09.417871Z",
"structure_string": "Na4 Cd4 H12 C12 O24\n1.0\n6.389318 -0.000000 0.000000\n0.000000 7.191735 0.000000\n0.000000 0.000000 14.499252\nNa Cd H C O\n4 4 12 12 24\ndirect\n0.750000 0.500000 0.279898 Na\n0.250000 0.500000 0.220102 Na\n0.750000 0.500000 0.779898 Na\n0.250000 0.500000 0.720102 Na\n0.750000 0.000000 0.427894 Cd\n0.250000 0.000000 0.572105 Cd\n0.750000 0.000000 0.927894 Cd\n0.250000 0.000000 0.072106 Cd\n0.693908 0.328096 0.073436 H\n0.193907 0.328096 0.926564 H\n0.306093 0.671904 0.926564 H\n0.806093 0.671904 0.073436 H\n0.500000 0.055852 0.750000 H\n0.693908 0.671904 0.573436 H\n0.193907 0.671904 0.426564 H\n0.500000 0.944149 0.250000 H\n0.306093 0.328096 0.426564 H\n0.000000 0.055852 0.250000 H\n0.000000 0.944149 0.750000 H\n0.806093 0.328096 0.573436 H\n0.859386 0.706650 0.589205 C\n0.140614 0.706650 0.910795 C\n0.140614 0.293350 0.410795 C\n0.359386 0.706650 0.410795 C\n0.000000 0.901145 0.250000 C\n0.359386 0.293350 0.910795 C\n0.500000 0.098856 0.250000 C\n0.640614 0.293350 0.589205 C\n0.500000 0.901145 0.750000 C\n0.859386 0.293350 0.089205 C\n0.000000 0.098856 0.750000 C\n0.640614 0.706650 0.089205 C\n0.103645 0.817696 0.187779 O\n0.546412 0.380608 0.650628 O\n0.103645 0.182305 0.687778 O\n0.396355 0.182305 0.187779 O\n0.061628 0.839894 0.959020 O\n0.953588 0.380608 0.150628 O\n0.546412 0.619393 0.150628 O\n0.896355 0.817696 0.312221 O\n0.938372 0.160107 0.040980 O\n0.561628 0.160107 0.540980 O\n0.953588 0.619393 0.650628 O\n0.896355 0.182305 0.812221 O\n0.561628 0.839894 0.040980 O\n0.603645 0.817696 0.812221 O\n0.438372 0.839894 0.459020 O\n0.938372 0.839894 0.540980 O\n0.046412 0.619393 0.849371 O\n0.061628 0.160107 0.459020 O\n0.603645 0.182305 0.312221 O\n0.438372 0.160107 0.959020 O\n0.453588 0.380608 0.849371 O\n0.046412 0.380608 0.349371 O\n0.396355 0.817696 0.687778 O\n0.453588 0.619393 0.349371 O\n",
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"volume": 666.2447165467338,
"volume_molar": 7.164677613662021,
"formula_full": "Na4 Cd4 H12 C12 O24",
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{
"id": "jvasp-93153",
"created_at": "2022-09-04T14:36:14.923391Z",
"updated_at": "2022-09-04T14:36:14.923422Z",
"structure_string": "La1 Mg6 Si1\n1.0\n7.244700 -0.549989 0.000000\n-4.098654 5.999100 0.000000\n0.000000 0.000000 4.675152\nLa Mg Si\n1 6 1\ndirect\n0.206009 0.293991 0.250000 La\n0.168506 0.810904 0.250000 Mg\n0.689096 0.331494 0.250000 Mg\n0.643384 0.856617 0.250000 Mg\n0.307165 0.683410 0.750000 Mg\n0.816590 0.192835 0.750000 Mg\n0.795573 0.704427 0.750000 Mg\n0.373677 0.126323 0.750000 Si\n",
"nsites": 8,
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"elements": [
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],
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{
"id": "jvasp-96947",
"created_at": "2022-09-04T14:36:32.765027Z",
"updated_at": "2022-09-04T14:36:32.765052Z",
"structure_string": "Na4 Ca6 Si12 O32\n1.0\n6.842979 -0.042123 -2.451401\n-2.023460 9.969665 -1.092427\n-0.047264 0.015185 10.690653\nNa Ca Si O\n4 6 12 32\ndirect\n0.648122 0.418454 0.818163 Na\n0.603097 0.865104 0.520213 Na\n0.396903 0.134896 0.479786 Na\n0.351878 0.581545 0.181837 Na\n0.034634 0.878097 0.878220 Ca\n0.537309 0.867301 0.887247 Ca\n0.965366 0.121903 0.121780 Ca\n0.097416 0.849656 0.516991 Ca\n0.902585 0.150343 0.483009 Ca\n0.462691 0.132698 0.112752 Ca\n0.847251 0.683432 0.070727 Si\n0.751305 0.134715 0.769273 Si\n0.681165 0.870093 0.230419 Si\n0.248695 0.865285 0.230726 Si\n0.207276 0.586919 0.855268 Si\n0.612055 0.399693 0.358156 Si\n0.152750 0.316567 0.929272 Si\n0.318836 0.129907 0.769580 Si\n0.792725 0.413080 0.144731 Si\n0.183569 0.399972 0.373141 Si\n0.387945 0.600307 0.641843 Si\n0.816431 0.600027 0.626859 Si\n0.267509 0.741973 0.922021 O\n0.674228 0.975796 0.125539 O\n0.601617 0.559280 0.648790 O\n0.220726 0.482801 0.964968 O\n0.459644 0.815608 0.238793 O\n0.206397 0.250656 0.063456 O\n0.793603 0.749343 0.936544 O\n0.830415 0.930895 0.383475 O\n0.974551 0.542481 0.747840 O\n0.025450 0.457519 0.252159 O\n0.911820 0.281114 0.838267 O\n0.169586 0.069105 0.616524 O\n0.616283 0.242390 0.359056 O\n0.732491 0.258026 0.077979 O\n0.729176 0.087554 0.615511 O\n0.383717 0.757609 0.640943 O\n0.362459 0.552726 0.779203 O\n0.779274 0.517199 0.035032 O\n0.194781 0.974435 0.129203 O\n0.637541 0.447273 0.220797 O\n0.112126 0.241159 0.366935 O\n0.540357 0.184391 0.761206 O\n0.731590 0.729473 0.171256 O\n0.270825 0.912446 0.384488 O\n0.787814 0.504470 0.485033 O\n0.398383 0.440719 0.351210 O\n0.805219 0.025564 0.870797 O\n0.887875 0.758840 0.633064 O\n0.268410 0.270527 0.828744 O\n0.212187 0.495529 0.514966 O\n0.088180 0.718885 0.161732 O\n0.325772 0.024204 0.874460 O\n",
"nsites": 54,
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"formula_full": "Na4 Ca6 Si12 O32",
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{
"id": "jvasp-20167",
"created_at": "2022-09-04T14:37:29.935753Z",
"updated_at": "2022-09-04T14:37:29.935767Z",
"structure_string": "Mg24 N16\n1.0\n8.149401 -0.000000 -2.881249\n-4.074700 7.057588 -2.881249\n0.000000 0.000000 8.643744\nMg N\n24 16\ndirect\n0.458336 0.465451 0.228582 Mg\n0.229754 0.271418 0.736868 Mg\n0.034550 0.492887 0.763131 Mg\n0.492887 0.763132 0.034549 Mg\n0.736869 0.229754 0.271418 Mg\n0.007113 0.041664 0.270246 Mg\n0.465450 0.228582 0.458336 Mg\n0.965450 0.507113 0.236868 Mg\n0.270246 0.007113 0.041664 Mg\n0.770246 0.728582 0.263131 Mg\n0.771418 0.541664 0.534549 Mg\n0.541664 0.534550 0.771418 Mg\n0.236869 0.965451 0.507113 Mg\n0.728582 0.263131 0.770245 Mg\n0.958336 0.729755 0.992886 Mg\n0.507113 0.236869 0.965450 Mg\n0.263132 0.770246 0.728582 Mg\n0.729754 0.992887 0.958336 Mg\n0.228582 0.458336 0.465450 Mg\n0.534550 0.771418 0.541663 Mg\n0.763131 0.034550 0.492886 Mg\n0.271418 0.736869 0.229754 Mg\n0.041664 0.270246 0.007113 Mg\n0.992887 0.958337 0.729754 Mg\n0.500000 0.000000 -0.000000 N\n-0.000000 -0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.250000 0.719208 0.469208 N\n0.030792 0.750000 0.780792 N\n0.780792 0.030792 0.749999 N\n0.469208 0.250000 0.719208 N\n0.750000 0.780792 0.030792 N\n0.750000 0.280792 0.530792 N\n0.969208 0.250000 0.219208 N\n0.219208 0.969208 0.250000 N\n0.530792 0.750000 0.280792 N\n0.280792 0.530792 0.750000 N\n0.250000 0.219208 0.969207 N\n0.719208 0.469208 0.250000 N\n0.000000 0.500000 0.000000 N\n",
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"elements": [
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"volume": 497.145927638823,
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"formula_full": "Mg24 N16",
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},
{
"id": "jvasp-111697",
"created_at": "2022-09-04T14:38:52.174981Z",
"updated_at": "2022-09-04T14:38:52.174991Z",
"structure_string": "B2 As2 H8 N2 O8 F2\n1.0\n4.652745 -0.006223 0.002147\n-2.508561 3.918570 0.002147\n-0.003292 -0.006006 12.624072\nB As H N O F\n2 2 8 2 8 2\ndirect\n0.570096 0.249280 0.689754 B\n0.249280 0.570095 0.189754 B\n0.900632 0.934138 0.772984 As\n0.934139 0.900631 0.272985 As\n0.636447 0.327746 0.075433 H\n0.254010 0.426552 0.459256 H\n0.426553 0.254009 0.959255 H\n0.327746 0.636446 0.575432 H\n0.801852 0.628808 0.978372 H\n0.263628 0.798017 0.463344 H\n0.798019 0.263627 0.963344 H\n0.628809 0.801851 0.478372 H\n0.666928 0.368835 0.994891 N\n0.368836 0.666927 0.494891 N\n0.766833 0.506436 0.771927 O\n0.506437 0.766832 0.271927 O\n0.553428 0.933820 0.721284 O\n0.933822 0.553428 0.221284 O\n0.215414 0.161431 0.678007 O\n0.161432 0.215413 0.178007 O\n0.004389 0.063268 0.899015 O\n0.063269 0.004388 0.399015 O\n0.721852 0.366768 0.588465 F\n0.366768 0.721851 0.088465 F\n",
"nsites": 24,
"nelements": 6,
"elements": [
"B",
"As",
"H",
"N",
"O",
"F"
],
"chemical_system": "As-B-F-H-N-O",
"density": 2.697210525715609,
"density_atomic": 0.10436303600340313,
"volume": 229.9664796951422,
"volume_molar": 5.770377128357617,
"formula_full": "B2 As2 H8 N2 O8 F2",
"formula_reduced": "BAsH4NO4F",
"formula_anonymous": "ABCDE4F4",
"energy_above_hull": 3.1147309888194443,
"spacegroup": 9
},
{
"id": "jvasp-52240",
"created_at": "2022-09-04T14:37:16.881126Z",
"updated_at": "2022-09-04T14:37:16.881155Z",
"structure_string": "Li8 Cu2 F14\n1.0\n7.470790 -0.031089 -0.216091\n-2.309013 7.105078 0.216091\n-0.947788 0.691586 5.251564\nLi Cu F\n8 2 14\ndirect\n0.045105 0.746517 0.357467 Li\n0.253484 0.954897 0.857467 Li\n0.314501 0.579114 0.793113 Li\n0.420887 0.685499 0.293114 Li\n0.579113 0.314502 0.706886 Li\n0.685499 0.420887 0.206886 Li\n0.746517 0.045104 0.142532 Li\n0.954896 0.253484 0.642532 Li\n0.231712 0.231712 0.250000 Cu\n0.768288 0.768289 0.749999 Cu\n0.788198 0.392780 0.545266 F\n0.607221 0.211802 0.045266 F\n0.817721 0.017211 0.833294 F\n0.667422 0.842742 0.409945 F\n0.553339 0.553340 0.749999 F\n0.446661 0.446661 0.250000 F\n0.157258 0.332579 0.909945 F\n0.182279 -0.017210 0.166705 F\n0.392780 0.788199 0.954733 F\n0.211802 0.607221 0.454733 F\n0.842742 0.667422 0.090055 F\n-0.017210 0.182279 0.333294 F\n0.332578 0.157259 0.590054 F\n0.017211 0.817722 0.666705 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 2.6974126160919045,
"density_atomic": 0.08690655596158282,
"volume": 276.1586825579561,
"volume_molar": 6.929443576917369,
"formula_full": "Li8 Cu2 F14",
"formula_reduced": "Li4CuF7",
"formula_anonymous": "AB4C7",
"energy_above_hull": 0.1256067608333332,
"spacegroup": 15
}
]
}