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{
"id": "jvasp-46901",
"created_at": "2022-09-04T14:38:00.619434Z",
"updated_at": "2022-09-04T14:38:00.619448Z",
"structure_string": "Li4 V2 O2 F6\n1.0\n4.816369 2.885201 -0.036934\n-4.816369 2.885201 0.036934\n-0.092551 0.000000 5.166363\nLi V O F\n4 2 2 6\ndirect\n0.343172 0.956781 0.759084 Li\n0.061048 0.656740 0.274920 Li\n0.956781 0.343172 0.740915 Li\n0.656740 0.061048 0.225080 Li\n0.612688 0.612688 0.750000 V\n0.350763 0.350763 0.250000 V\n0.295598 0.508592 0.939032 O\n0.508592 0.295598 0.560967 O\n0.735740 0.999165 0.885932 F\n0.994321 0.271415 0.388468 F\n0.479758 0.734218 0.423281 F\n0.734218 0.479758 0.076719 F\n0.999165 0.735740 0.614067 F\n0.271415 0.994321 0.111532 F\n",
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{
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"structure_string": "Pr1 Bi2 Cl1 O4\n1.0\n3.968266 0.000000 0.000000\n0.000000 3.968266 0.000000\n0.000000 -0.000000 9.091713\nPr Bi Cl O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500001 0.500001 0.284941 Bi\n0.500001 0.500001 0.715059 Bi\n0.000000 0.000000 0.500000 Cl\n0.000000 0.500001 0.836115 O\n0.500001 0.000000 0.836115 O\n0.500001 0.000000 0.163885 O\n0.000000 0.500001 0.163885 O\n",
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{
"id": "jvasp-41445",
"created_at": "2022-09-04T14:37:39.177766Z",
"updated_at": "2022-09-04T14:37:39.177799Z",
"structure_string": "Tm2 Cu2 Pb2 Se6\n1.0\n-4.034908 -0.000439 0.000063\n2.018023 6.779784 0.041854\n-0.000154 -0.153614 -10.453073\nTm Cu Pb Se\n2 2 2 6\ndirect\n0.500691 0.501527 0.497257 Tm\n0.500675 0.501499 0.997259 Tm\n0.968197 0.437887 0.247664 Cu\n0.033571 0.565016 0.746987 Cu\n0.744945 0.987775 0.754079 Pb\n0.256654 0.015313 0.240489 Pb\n0.860660 0.221683 0.432870 Se\n0.861172 0.222682 0.054110 Se\n0.140180 0.780326 0.940432 Se\n0.140662 0.781259 0.561719 Se\n0.579671 0.660165 0.249215 Se\n0.421873 0.342809 0.745285 Se\n",
"nsites": 12,
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"formula_full": "Tm2 Cu2 Pb2 Se6",
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{
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"created_at": "2022-09-04T14:37:51.210207Z",
"updated_at": "2022-09-04T14:37:51.210242Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.292333 0.000000 -0.000000\n-1.646166 2.851489 -0.001116\n-0.000000 -0.015268 32.595315\nMo W Se S\n2 2 6 2\ndirect\n0.333761 0.667524 0.080090 Mo\n0.665837 0.331676 0.275645 Mo\n0.332888 0.665780 0.471509 W\n0.667578 0.335158 0.675673 W\n0.334452 0.668907 0.727614 Se\n0.666879 0.333762 0.028453 Se\n0.665902 0.331804 0.419525 Se\n0.667279 0.334560 0.131779 Se\n0.666494 0.332989 0.523504 Se\n0.334015 0.668035 0.623671 Se\n0.332670 0.665344 0.322735 S\n0.332228 0.664458 0.228552 S\n",
"nsites": 12,
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{
"id": "jvasp-38100",
"created_at": "2022-09-04T14:38:00.627296Z",
"updated_at": "2022-09-04T14:38:00.627320Z",
"structure_string": "Rb2 Na1 Tl1 Cl6\n1.0\n0.000000 5.277059 5.277059\n5.277059 -0.000000 5.277059\n5.277059 5.277059 -0.000000\nRb Na Tl Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.246401 0.753599 0.753599 Cl\n0.246401 0.753599 0.246401 Cl\n0.753599 0.246401 0.753599 Cl\n0.753599 0.753599 0.246401 Cl\n0.246401 0.246401 0.753599 Cl\n0.753599 0.246401 0.246401 Cl\n",
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"formula_full": "Rb2 Na1 Tl1 Cl6",
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{
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"created_at": "2022-09-04T14:37:51.417610Z",
"updated_at": "2022-09-04T14:37:51.417637Z",
"structure_string": "Li2 Mn2 C4 O12\n1.0\n5.354593 0.007006 -0.237159\n2.669880 6.001510 -0.120894\n2.054511 0.005120 7.635646\nLi Mn C O\n2 2 4 12\ndirect\n0.518278 -0.055352 0.683437 Li\n0.214417 0.552821 0.183408 Li\n0.613283 0.515159 0.500211 Mn\n0.879634 0.982291 0.000247 Mn\n0.350736 0.594939 0.790077 C\n0.918331 0.107775 0.700860 C\n0.696979 0.902496 0.290123 C\n0.777890 0.389519 0.200861 C\n0.923477 0.455865 0.276281 O\n0.526533 0.426979 0.299452 O\n0.955696 0.884224 0.241296 O\n0.591008 0.862976 0.441444 O\n0.905285 0.197049 0.555434 O\n0.704437 0.070471 0.799609 O\n0.591254 0.613105 0.741287 O\n0.274245 0.537978 0.660838 O\n0.563431 0.959593 0.160924 O\n0.205255 0.634439 0.941408 O\n0.130383 0.041446 0.776169 O\n0.854401 0.300099 0.055470 O\n",
"nsites": 20,
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],
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{
"id": "jvasp-25798",
"created_at": "2022-09-04T14:37:39.341825Z",
"updated_at": "2022-09-04T14:37:39.341842Z",
"structure_string": "Tl8 In8 Si8 S32\n1.0\n7.540932 -0.000000 0.000000\n-0.000000 11.941730 0.000000\n0.000000 0.000000 16.779948\nTl In Si S\n8 8 8 32\ndirect\n0.250000 0.362913 0.061475 Tl\n0.250000 0.034221 0.168812 Tl\n0.250000 0.465779 0.668812 Tl\n0.250000 0.137087 0.561475 Tl\n0.750000 0.965779 0.831188 Tl\n0.750000 0.637087 0.938526 Tl\n0.750000 0.862913 0.438525 Tl\n0.750000 0.534221 0.331188 Tl\n0.007304 0.722027 0.151928 In\n0.507304 0.277973 0.848073 In\n0.492696 0.777973 0.651928 In\n0.507304 0.222027 0.348073 In\n0.007304 0.777973 0.651928 In\n0.492696 0.722027 0.151928 In\n0.992696 0.277973 0.848073 In\n0.992696 0.222027 0.348073 In\n0.250000 0.708486 0.831401 Si\n0.750000 0.291514 0.168599 Si\n0.250000 0.819117 0.983143 Si\n0.250000 0.680883 0.483143 Si\n0.750000 0.319117 0.516857 Si\n0.250000 0.791514 0.331401 Si\n0.750000 0.208486 0.668599 Si\n0.750000 0.180883 0.016857 Si\n0.013497 0.847298 0.273784 S\n0.986502 0.347298 0.226216 S\n0.750000 0.412728 0.841844 S\n0.750000 0.599697 0.142804 S\n0.486503 0.847298 0.273784 S\n0.013497 0.652702 0.773784 S\n0.250000 0.858454 0.451894 S\n0.988407 0.366200 0.457562 S\n0.250000 0.641546 0.951894 S\n0.986502 0.152702 0.726216 S\n0.750000 0.386057 0.637284 S\n0.750000 0.113943 0.137284 S\n0.513497 0.347298 0.226216 S\n0.750000 0.141546 0.548106 S\n0.250000 0.099697 0.357196 S\n0.513497 0.152702 0.726216 S\n0.488407 0.633800 0.542438 S\n0.250000 0.400303 0.857196 S\n0.511593 0.366200 0.457562 S\n0.750000 0.900303 0.642804 S\n0.011593 0.866200 0.042438 S\n0.250000 0.912728 0.658156 S\n0.486503 0.652702 0.773784 S\n0.011593 0.633800 0.542438 S\n0.988407 0.133800 0.957562 S\n0.750000 0.358454 0.048106 S\n0.488407 0.866200 0.042438 S\n0.250000 0.587272 0.158156 S\n0.250000 0.886057 0.862716 S\n0.750000 0.087272 0.341844 S\n0.511593 0.133800 0.957562 S\n0.250000 0.613943 0.362716 S\n",
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{
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"created_at": "2022-09-04T14:37:35.647129Z",
"updated_at": "2022-09-04T14:37:35.647149Z",
"structure_string": "Ba2 Nb1 Fe1 O6\n1.0\n-4.020440 -4.020440 -0.000000\n-4.020440 -0.000000 -4.020440\n-0.000000 -4.020440 -4.020440\nBa Nb Fe O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Fe\n0.753763 0.246237 0.246237 O\n0.753763 0.246237 0.753763 O\n0.753763 0.753763 0.246237 O\n0.246237 0.753763 0.753763 O\n0.246237 0.753763 0.246237 O\n0.246237 0.246237 0.753763 O\n",
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{
"id": "jvasp-28546",
"created_at": "2022-09-04T14:37:50.590109Z",
"updated_at": "2022-09-04T14:37:50.590120Z",
"structure_string": "Te4 Mo1 W2 S2\n1.0\n3.432087 0.000025 0.001644\n-1.716009 2.969238 -0.135936\n-0.007754 -1.054405 20.642556\nTe Mo W S\n4 1 2 2\ndirect\n0.360090 0.720300 0.427575 Te\n0.750599 0.501193 0.600044 Te\n0.811583 0.623411 0.782258 Te\n0.299443 0.598746 0.246239 Te\n0.663106 0.326212 0.336928 Mo\n0.222442 0.444764 0.012847 W\n0.447763 0.895656 0.691168 W\n0.531391 0.062562 0.940011 S\n0.580185 0.160344 0.085773 S\n",
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{
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"structure_string": "Pr6 Si2 Ag2 S14\n1.0\n5.185450 -8.981463 0.000000\n5.185450 8.981463 0.000000\n-0.000000 0.000000 5.793634\nPr Si Ag S\n6 2 2 14\ndirect\n0.763287 0.122967 0.250128 Pr\n0.236713 0.877033 0.750127 Pr\n0.877033 0.640320 0.250128 Pr\n0.359680 0.236713 0.250128 Pr\n0.640320 0.763287 0.750127 Pr\n0.122967 0.359680 0.750127 Pr\n0.666667 0.333333 0.664441 Si\n0.333333 0.666667 0.164441 Si\n0.000000 0.000000 0.284976 Ag\n0.000000 0.000000 0.784976 Ag\n0.268070 0.177842 0.762359 S\n0.909771 0.731930 0.762359 S\n0.177842 0.909771 0.262359 S\n0.822158 0.090229 0.762359 S\n0.409433 0.524773 0.019768 S\n0.475227 0.884660 0.019768 S\n0.333333 0.666667 0.529881 S\n0.590567 0.475227 0.519767 S\n0.115340 0.590567 0.019768 S\n0.884660 0.409433 0.519767 S\n0.731930 0.822158 0.262359 S\n0.666667 0.333333 0.029882 S\n0.524773 0.115340 0.519767 S\n0.090229 0.268070 0.262359 S\n",
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{
"id": "jvasp-101975",
"created_at": "2022-09-04T14:37:50.478303Z",
"updated_at": "2022-09-04T14:37:50.478314Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.258250 0.055769 -0.211701\n-1.729121 4.304232 -0.091547\n0.194417 -0.015877 19.019004\nSn H C F\n2 24 12 4\ndirect\n0.920785 0.984456 0.476282 Sn\n0.383484 0.829000 0.960756 Sn\n0.519507 0.614505 0.082416 H\n0.078987 0.479804 0.061731 H\n0.079259 0.014568 0.099005 H\n0.508144 0.128267 0.125805 H\n0.365388 0.185292 0.673014 H\n0.282384 0.407925 0.565524 H\n0.868061 0.272812 0.595700 H\n0.711828 0.638442 0.637857 H\n0.755037 0.941966 0.699315 H\n0.777595 0.440297 0.749705 H\n0.172214 0.525680 0.713156 H\n0.317878 0.883429 0.611224 H\n0.364560 0.700861 0.212156 H\n0.936067 0.587588 0.184647 H\n0.223562 0.796734 0.337894 H\n0.794534 0.682959 0.311200 H\n0.783504 0.196979 0.354404 H\n-0.008004 0.935688 0.821414 H\n0.224092 0.331908 0.374917 H\n0.394896 0.022966 0.788482 H\n0.452333 0.553830 0.840930 H\n0.026961 0.423425 0.864726 H\n0.366245 0.223314 0.252157 H\n0.937670 0.109830 0.224714 H\n0.892068 0.805976 0.675724 C\n0.271241 0.926349 0.119425 C\n0.073181 0.200718 0.579530 C\n0.182459 0.019090 0.635252 C\n0.309169 0.687287 0.067266 C\n0.000468 0.632745 0.733855 C\n0.165093 0.830055 0.800774 C\n0.031486 0.884860 0.317481 C\n0.129408 0.020955 0.245348 C\n0.248051 0.630509 0.855838 C\n0.993913 0.124307 0.369582 C\n0.172948 0.789864 0.191510 C\n0.911767 0.930241 0.960302 F\n0.392889 0.882673 0.476744 F\n0.750091 0.515593 0.476317 F\n0.554993 0.297879 0.960952 F\n",
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{
"id": "jvasp-46718",
"created_at": "2022-09-04T14:38:00.652506Z",
"updated_at": "2022-09-04T14:38:00.652533Z",
"structure_string": "Li1 Fe2 P2 O8\n1.0\n2.397278 1.979262 -4.054612\n-2.397278 4.511628 -0.050636\n4.787206 2.525916 3.993778\nLi Fe P O\n1 2 2 8\ndirect\n0.501618 0.501618 -0.000000 Li\n0.991195 0.991194 -0.000000 Fe\n0.510356 0.510356 0.500000 Fe\n0.485063 0.013401 0.252222 P\n0.013401 0.485063 0.747779 P\n0.561130 0.706672 0.254610 O\n0.136498 0.574697 0.554997 O\n0.626606 0.121375 0.067880 O\n0.185804 0.085589 0.223899 O\n0.085589 0.185804 0.776102 O\n0.121376 0.626606 0.932121 O\n0.574696 0.136498 0.445004 O\n0.706672 0.561129 0.745390 O\n",
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"formula_anonymous": "AB2C2D8",
"energy_above_hull": 2.9489646153846154,
"spacegroup": 5
}
]
}