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{
"id": "jvasp-97001",
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"structure_string": "Ca4 Al4 B4 O16\n1.0\n5.799868 0.000000 0.000000\n0.000000 7.286398 -3.956868\n0.000000 -0.001622 8.684237\nCa Al B O\n4 4 4 16\ndirect\n0.011328 0.949924 0.185383 Ca\n0.511329 0.764542 0.814618 Ca\n0.011328 0.050076 0.814618 Ca\n0.511329 0.235459 0.185383 Ca\n0.739408 0.278817 0.587875 Al\n0.739408 0.721184 0.412125 Al\n0.239408 0.690942 0.412125 Al\n0.239408 0.309059 0.587875 Al\n0.474912 0.846754 0.218951 B\n0.974912 0.372197 0.218951 B\n0.974912 0.627803 0.781050 B\n0.474912 0.153247 0.781050 B\n0.779505 0.517483 0.736189 O\n0.942914 0.812250 0.884551 O\n0.493166 0.265102 0.465608 O\n0.442913 0.072302 0.884551 O\n0.993166 0.200507 0.465608 O\n0.279505 0.218706 0.736189 O\n0.442913 0.927699 0.115449 O\n0.993166 0.799494 0.534392 O\n0.692469 0.829326 0.277375 O\n0.692469 0.170674 0.722626 O\n0.192468 0.551952 0.722626 O\n0.192468 0.448049 0.277375 O\n0.279505 0.781294 0.263811 O\n0.779505 0.482517 0.263811 O\n0.493166 0.734899 0.534392 O\n0.942914 0.187751 0.115449 O\n",
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{
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"structure_string": "Li2 Ni2 P2 O8\n1.0\n4.898679 0.000001 -0.000000\n0.000001 -2.828255 7.678975\n2.449341 -4.242380 -0.000000\nLi Ni P O\n2 2 2 8\ndirect\n0.437571 0.312713 0.124857 Li\n0.137938 0.413813 0.724124 Li\n0.013619 0.040856 0.972763 Ni\n0.561885 0.685657 0.876228 Ni\n0.865940 0.597818 0.268121 P\n0.709564 0.128690 0.580874 P\n0.158852 0.531767 0.027395 O\n0.016343 0.194741 0.567002 O\n0.559163 0.531767 0.281985 O\n0.416654 0.194741 0.821602 O\n0.761744 0.194741 0.221912 O\n0.932550 0.797648 0.134901 O\n0.642954 0.928862 0.714091 O\n0.813753 0.531767 0.627084 O\n",
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{
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"updated_at": "2022-09-04T14:36:08.585874Z",
"structure_string": "Ba4 Ca4 Ga4 F28\n1.0\n5.429077 0.000000 -0.219581\n0.000000 5.448870 0.000000\n0.008153 0.000000 19.219531\nBa Ca Ga F\n4 4 4 28\ndirect\n0.247674 0.237779 0.568299 Ba\n0.252325 0.237779 0.931701 Ba\n0.752326 0.762221 0.431701 Ba\n0.747675 0.762221 0.068299 Ba\n0.250000 0.676025 0.750000 Ca\n0.750000 0.323975 0.250000 Ca\n0.250000 0.793467 0.250000 Ca\n0.750000 0.206533 0.750000 Ca\n0.701274 0.773472 0.880749 Ga\n0.798726 0.773472 0.619251 Ga\n0.201274 0.226528 0.380749 Ga\n0.298726 0.226528 0.119251 Ga\n0.076822 0.496222 0.325180 F\n0.575104 0.629728 0.308923 F\n0.075103 0.370272 0.808923 F\n0.424896 0.370272 0.691077 F\n0.576822 0.503778 0.825180 F\n0.923178 0.503778 0.674820 F\n0.423178 0.496222 0.174820 F\n0.924897 0.629728 0.191077 F\n0.775536 0.060634 0.936204 F\n0.942517 0.870140 0.816015 F\n0.724464 0.060634 0.563796 F\n0.224464 0.939366 0.063796 F\n0.275536 0.939366 0.436204 F\n0.526664 0.024465 0.177749 F\n0.973337 0.024465 0.322252 F\n0.473336 0.975535 0.822251 F\n0.026663 0.975535 0.677748 F\n0.442517 0.129860 0.316015 F\n0.564660 0.282452 0.057493 F\n0.435340 0.717548 0.942507 F\n0.064659 0.717548 0.557493 F\n0.589154 0.591405 0.560259 F\n0.910846 0.591405 0.939741 F\n0.410846 0.408595 0.439741 F\n0.089154 0.408595 0.060259 F\n0.557483 0.870140 0.683985 F\n0.935341 0.282452 0.442507 F\n0.057483 0.129860 0.183985 F\n",
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{
"id": "jvasp-99660",
"created_at": "2022-09-04T14:36:20.473013Z",
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"structure_string": "Ce1 Y2 Al3 Pd3\n1.0\n7.243536 -0.023517 0.000000\n-3.544254 6.317249 0.000000\n0.000000 0.000000 3.991471\nCe Y Al Pd\n1 2 3 3\ndirect\n0.580193 0.580193 0.500000 Ce\n0.415819 0.001149 0.500000 Y\n0.001150 0.415819 0.500000 Y\n0.234370 0.234369 -0.000000 Al\n0.760098 0.004037 -0.000000 Al\n0.004038 0.760098 -0.000000 Al\n0.338561 0.667212 -0.000000 Pd\n0.667212 0.338560 -0.000000 Pd\n-0.001538 -0.001538 0.500000 Pd\n",
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"formula_full": "Ce1 Y2 Al3 Pd3",
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},
{
"id": "jvasp-100268",
"created_at": "2022-09-04T14:36:32.225380Z",
"updated_at": "2022-09-04T14:36:32.225416Z",
"structure_string": "Sr2 Sc1 Os1 O6\n1.0\n4.933932 0.000000 2.848608\n1.644644 4.651756 2.848608\n-0.000000 -0.000000 5.697214\nSr Sc Os O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.749999 0.750001 0.750000 Sr\n0.499999 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Os\n0.756197 0.243802 0.243802 O\n0.243801 0.756199 0.756198 O\n0.243801 0.756199 0.243802 O\n0.756197 0.243802 0.756198 O\n0.243802 0.243802 0.756198 O\n0.756197 0.756199 0.243803 O\n",
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"spacegroup": 225
},
{
"id": "jvasp-89907",
"created_at": "2022-09-04T14:36:09.179274Z",
"updated_at": "2022-09-04T14:36:09.179294Z",
"structure_string": "La2 Mn2 Se2 O3\n1.0\n4.128398 -0.000000 0.000000\n-0.000000 4.128398 0.000000\n-2.064199 -2.064199 9.445407\nLa Mn Se O\n2 2 2 3\ndirect\n0.314102 0.314102 0.628202 La\n0.685899 0.685899 0.371798 La\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.901107 0.901107 0.802213 Se\n0.098893 0.098893 0.197787 Se\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"volume": 160.98440036199466,
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"formula_full": "La2 Mn2 Se2 O3",
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},
{
"id": "jvasp-43088",
"created_at": "2022-09-04T14:36:20.428768Z",
"updated_at": "2022-09-04T14:36:20.428791Z",
"structure_string": "Li3 Ti2 Cu1 O6\n1.0\n15.499600 -0.004014 -0.002455\n9.487969 2.856676 0.019960\n9.487969 1.318946 2.534043\nLi Ti Cu O\n3 2 1 6\ndirect\n0.166666 0.500002 0.500000 Li\n0.515632 0.489561 0.489559 Li\n0.817698 0.510443 0.510442 Li\n0.033900 0.976607 0.976603 Ti\n0.299431 0.023396 0.023397 Ti\n0.666666 0.000000 0.000001 Cu\n0.192713 0.295057 0.295056 O\n0.566810 0.270761 0.270760 O\n0.140618 0.704947 0.704943 O\n0.954994 0.222020 0.222020 O\n0.378336 0.777984 0.777981 O\n0.766521 0.729243 0.729241 O\n",
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{
"id": "jvasp-86651",
"created_at": "2022-09-04T14:36:09.247247Z",
"updated_at": "2022-09-04T14:36:09.247283Z",
"structure_string": "Y3 Ni4 B4 C3\n1.0\n3.544692 -0.000000 -0.487290\n-0.066987 3.544059 -0.487290\n-0.022881 -0.023318 12.969766\nY Ni B C\n3 4 4 3\ndirect\n0.700765 0.700766 0.401531 Y\n0.299234 0.299234 0.598469 Y\n0.000000 0.000000 0.000000 Y\n0.899491 0.399491 0.798983 Ni\n0.100508 0.600509 0.201017 Ni\n0.600508 0.100508 0.201017 Ni\n0.399491 0.899491 0.798983 Ni\n0.854970 0.854971 0.709942 B\n0.558507 0.558508 0.117015 B\n0.145029 0.145029 0.290059 B\n0.441492 0.441492 0.882985 B\n0.796579 0.796580 0.593159 C\n0.203420 0.203420 0.406841 C\n0.499999 0.500000 -0.000000 C\n",
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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-99567",
"created_at": "2022-09-04T14:36:09.505492Z",
"updated_at": "2022-09-04T14:36:09.505526Z",
"structure_string": "K2 Cu1 Mo1 I6\n1.0\n6.919739 -0.000000 3.995113\n2.306580 6.523992 3.995113\n-0.000000 -0.000000 7.990226\nK Cu Mo I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Mo\n0.748982 0.748981 0.251018 I\n0.748982 0.251019 0.251018 I\n0.251019 0.251019 0.748982 I\n0.748982 0.251019 0.748981 I\n0.251019 0.748981 0.251018 I\n0.251019 0.748981 0.748981 I\n",
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"volume": 360.7133344226676,
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{
"id": "jvasp-48172",
"created_at": "2022-09-04T14:36:08.859022Z",
"updated_at": "2022-09-04T14:36:08.859050Z",
"structure_string": "Li5 Ti2 Co5 O12\n1.0\n5.028144 0.007586 -0.001870\n-2.515833 -4.408964 0.010575\n-1.888921 0.059361 -9.548883\nLi Ti Co O\n5 2 5 12\ndirect\n0.332049 0.157523 0.993577 Li\n0.819828 0.148275 0.506137 Li\n0.176076 0.858579 0.503614 Li\n0.918208 0.835455 0.749995 Li\n0.687664 0.868234 0.996904 Li\n0.253422 0.505498 0.750068 Ti\n0.753262 0.506071 0.250120 Ti\n0.405345 0.818896 0.245502 Co\n0.499431 0.504993 0.499583 Co\n0.582794 0.165510 0.750015 Co\n0.100447 0.194361 0.254125 Co\n0.011651 0.515671 0.000705 Co\n0.524004 0.829423 0.633825 O\n0.228748 0.182411 0.633464 O\n0.479573 0.183031 0.369470 O\n0.118542 0.511550 0.377234 O\n0.613640 0.479423 0.864953 O\n0.308660 0.833497 0.866349 O\n0.955561 0.187827 0.866567 O\n0.026986 0.832564 0.128166 O\n0.389283 0.504158 0.122696 O\n0.711182 0.185903 0.131119 O\n0.863652 0.475907 0.635078 O\n0.797228 0.829641 0.370677 O\n",
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{
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"created_at": "2022-09-04T14:36:09.926527Z",
"updated_at": "2022-09-04T14:36:09.926551Z",
"structure_string": "K2 Sc1 Au1 F6\n1.0\n5.446029 -0.000000 3.144267\n1.815343 5.134565 3.144267\n-0.000000 -0.000000 6.288532\nK Sc Au F\n2 1 1 6\ndirect\n0.749999 0.750001 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Au\n0.773512 0.226488 0.226488 F\n0.226488 0.226488 0.773512 F\n0.226487 0.773513 0.773512 F\n0.226487 0.773513 0.226488 F\n0.773512 0.226488 0.773512 F\n0.773511 0.773513 0.226489 F\n",
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"formula_full": "K2 Sc1 Au1 F6",
"formula_reduced": "K2ScAuF6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}