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{
"id": "jvasp-12469",
"created_at": "2022-09-04T14:36:42.070286Z",
"updated_at": "2022-09-04T14:36:42.070315Z",
"structure_string": "K4 Te2 Br12\n1.0\n0.000000 7.390115 -0.028162\n7.725623 0.000000 0.000000\n0.000000 -7.306031 -10.522018\nK Te Br\n4 2 12\ndirect\n0.274765 0.074824 0.752038 K\n0.725235 0.574824 0.747962 K\n0.725235 0.925176 0.247962 K\n0.274765 0.425176 0.252037 K\n0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.767541 0.202520 0.463773 Br\n0.232458 0.702520 0.036227 Br\n0.232458 0.797479 0.536227 Br\n0.767542 0.297479 0.963773 Br\n0.654849 0.698689 0.456874 Br\n0.654849 0.801310 0.956874 Br\n0.827675 0.993559 0.746131 Br\n0.345150 0.301310 0.543126 Br\n0.172325 0.493559 0.753869 Br\n0.827675 0.506441 0.246131 Br\n0.345150 0.198689 0.043126 Br\n0.172325 0.006441 0.253868 Br\n",
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{
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"structure_string": "Nd6 Si2 Ag2 Se14\n1.0\n5.359646 -9.283179 -0.000000\n5.359646 9.283179 0.000000\n0.000000 0.000000 6.052541\nNd Si Ag Se\n6 2 2 14\ndirect\n0.230746 0.873159 0.533255 Nd\n0.873159 0.642414 0.033255 Nd\n0.357587 0.230746 0.033255 Nd\n0.642414 0.769255 0.533255 Nd\n0.126842 0.357587 0.533255 Nd\n0.769255 0.126842 0.033255 Nd\n0.666667 0.333333 0.621241 Si\n0.333333 0.666667 0.121241 Si\n0.000000 0.000000 0.492464 Ag\n0.000000 0.000000 0.992464 Ag\n0.824649 0.096173 0.517940 Se\n0.728476 0.824649 0.017940 Se\n0.333333 0.666667 0.746179 Se\n0.666667 0.333333 0.246179 Se\n0.106974 0.584987 0.272391 Se\n0.521988 0.106974 0.772391 Se\n0.584987 0.478013 0.772391 Se\n0.271524 0.175352 0.517940 Se\n0.478013 0.893027 0.272391 Se\n0.893027 0.415014 0.772391 Se\n0.903828 0.728477 0.517940 Se\n0.415014 0.521988 0.272391 Se\n0.175352 0.903828 0.017940 Se\n0.096172 0.271524 0.017940 Se\n",
"nsites": 24,
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"formula_full": "Nd6 Si2 Ag2 Se14",
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{
"id": "jvasp-25791",
"created_at": "2022-09-04T14:37:39.003336Z",
"updated_at": "2022-09-04T14:37:39.003370Z",
"structure_string": "Tl3 Ga9 S13 O2\n1.0\n4.831569 -8.368524 0.000000\n4.831569 8.368524 -0.000000\n-0.000000 -0.000000 7.446703\nTl Ga S O\n3 9 13 2\ndirect\n0.333333 0.666667 0.500000 Tl\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.500000 Tl\n0.806272 0.560234 0.265536 Ga\n0.072007 0.454335 0.000000 Ga\n0.753962 0.193728 0.734463 Ga\n0.382328 0.927993 0.000000 Ga\n0.753962 0.193728 0.265536 Ga\n0.439766 0.246038 0.734463 Ga\n0.545665 0.617672 0.000000 Ga\n0.439766 0.246038 0.265536 Ga\n0.806272 0.560234 0.734463 Ga\n0.683935 0.707667 0.742329 S\n0.333333 0.666667 0.000000 S\n0.023731 0.316065 0.742329 S\n0.958165 0.618878 0.000000 S\n0.023731 0.316065 0.257671 S\n0.292333 0.976269 0.742329 S\n0.662965 0.022456 0.500000 S\n0.660713 0.041835 0.000000 S\n0.683935 0.707667 0.257671 S\n0.359491 0.337035 0.500000 S\n0.381122 0.339287 0.000000 S\n0.292333 0.976269 0.257671 S\n0.977544 0.640509 0.500000 S\n0.666667 0.333333 0.737069 O\n0.666667 0.333333 0.262930 O\n",
"nsites": 27,
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"elements": [
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],
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"density_atomic": 0.04483660115017879,
"volume": 602.1865910300459,
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"formula_full": "Tl3 Ga9 S13 O2",
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{
"id": "jvasp-96551",
"created_at": "2022-09-04T14:35:47.800426Z",
"updated_at": "2022-09-04T14:35:47.800454Z",
"structure_string": "Sm6 Cu2 Sn2 Se14\n1.0\n10.418123 0.000001 -0.000000\n-5.209062 9.022358 -0.000000\n0.000000 -0.000000 6.406027\nSm Cu Sn Se\n6 2 2 14\ndirect\n0.211397 0.357292 0.937770 Sm\n0.145894 0.788603 0.937770 Sm\n0.642708 0.854107 0.937770 Sm\n0.788603 0.642708 0.437770 Sm\n0.357292 0.145893 0.437770 Sm\n0.854106 0.211397 0.437770 Sm\n0.000000 0.000000 0.013730 Cu\n0.000000 0.000000 0.513730 Cu\n0.333333 0.666667 0.364217 Sn\n0.666667 0.333333 0.864217 Sn\n0.666667 0.333333 0.259507 Se\n0.079402 0.516241 0.186885 Se\n0.483759 0.563160 0.186885 Se\n0.262587 0.110757 0.991961 Se\n0.333333 0.666667 0.759507 Se\n0.110758 0.848169 0.491961 Se\n0.436840 0.920598 0.186885 Se\n0.889242 0.151831 0.991961 Se\n0.516241 0.436840 0.686886 Se\n0.920598 0.483759 0.686886 Se\n0.151831 0.262587 0.491961 Se\n0.737413 0.889243 0.491961 Se\n0.563160 0.079402 0.686886 Se\n0.848169 0.737413 0.991961 Se\n",
"nsites": 24,
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"density_atomic": 0.03985776265839336,
"volume": 602.1411739965292,
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"formula_full": "Sm6 Cu2 Sn2 Se14",
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{
"id": "jvasp-98126",
"created_at": "2022-09-04T14:35:47.380605Z",
"updated_at": "2022-09-04T14:35:47.380645Z",
"structure_string": "La4 Ga24 Pd2\n1.0\n6.207575 -0.000000 0.000000\n-0.000000 6.207575 -0.000000\n-0.000000 -0.000000 15.623234\nLa Ga Pd\n4 24 2\ndirect\n0.250000 0.750001 0.755213 La\n0.250000 0.750001 0.244787 La\n0.750001 0.250000 0.755213 La\n0.750001 0.250000 0.244787 La\n0.250000 0.250000 0.342372 Ga\n0.000272 0.500273 0.087728 Ga\n0.750001 0.750001 0.816704 Ga\n0.427870 0.572131 0.428710 Ga\n0.750001 0.750001 0.183296 Ga\n0.499728 0.999729 0.087728 Ga\n0.500273 0.499728 0.087728 Ga\n0.999729 0.499728 0.912272 Ga\n0.750001 0.750001 0.657628 Ga\n0.999729 0.000272 0.087728 Ga\n0.250000 0.250000 0.183296 Ga\n0.927870 0.072131 0.571290 Ga\n0.750001 0.750001 0.342372 Ga\n0.250000 0.250000 0.816704 Ga\n0.572131 0.427870 0.571290 Ga\n0.927870 0.427870 0.428710 Ga\n0.250000 0.250000 0.657628 Ga\n0.072131 0.927870 0.428710 Ga\n0.500273 0.000272 0.912272 Ga\n0.427870 0.927870 0.571290 Ga\n0.572131 0.072131 0.428710 Ga\n0.000272 0.999729 0.912272 Ga\n0.499728 0.500273 0.912272 Ga\n0.072131 0.572131 0.571290 Ga\n0.250000 0.750001 0.000000 Pd\n0.750001 0.250000 0.000000 Pd\n",
"nsites": 30,
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"elements": [
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},
{
"id": "jvasp-20350",
"created_at": "2022-09-04T14:38:34.396668Z",
"updated_at": "2022-09-04T14:38:34.396688Z",
"structure_string": "Zr8 Sb16\n1.0\n3.939186 0.000000 0.000000\n0.000000 10.088690 0.000000\n0.000000 0.000000 15.139515\nZr Sb\n8 16\ndirect\n0.500000 0.668432 0.993233 Zr\n0.500000 0.331568 0.006766 Zr\n0.000000 0.168432 0.506766 Zr\n0.000000 0.831568 0.493234 Zr\n0.000000 0.978872 0.749410 Zr\n0.000000 0.021128 0.250589 Zr\n0.500000 0.478872 0.750589 Zr\n0.500000 0.521128 0.249411 Zr\n0.500000 0.011980 0.396766 Sb\n0.500000 0.988020 0.603234 Sb\n0.000000 0.730500 0.301404 Sb\n0.000000 0.269500 0.698596 Sb\n0.500000 0.230500 0.198596 Sb\n0.500000 0.769500 0.801404 Sb\n0.500000 0.839670 0.156496 Sb\n0.500000 0.617324 0.442322 Sb\n0.000000 0.339670 0.343504 Sb\n0.000000 0.660330 0.656496 Sb\n0.000000 0.488020 0.896765 Sb\n0.500000 0.382676 0.557678 Sb\n0.000000 0.117324 0.057678 Sb\n0.000000 0.882676 0.942322 Sb\n0.500000 0.160330 0.843503 Sb\n0.000000 0.511980 0.103234 Sb\n",
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"formula_full": "Zr8 Sb16",
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{
"id": "jvasp-22949",
"created_at": "2022-09-04T14:38:04.194172Z",
"updated_at": "2022-09-04T14:38:04.194202Z",
"structure_string": "Ba2 Li2 B18 O30\n1.0\n8.431585 0.003072 1.440367\n1.215687 8.343486 1.440367\n0.003551 0.003072 8.553729\nBa Li B O\n2 2 18 30\ndirect\n0.995741 0.995740 0.995741 Ba\n0.495741 0.495740 0.495741 Ba\n0.234384 0.234384 0.234384 Li\n0.734385 0.734384 0.734385 Li\n0.252148 0.679256 0.820446 B\n0.746845 0.610961 0.078283 B\n0.679256 0.820445 0.252148 B\n0.422597 0.890707 0.752716 B\n0.752716 0.422596 0.890708 B\n0.890708 0.752715 0.422597 B\n0.390708 0.922597 0.252716 B\n0.252716 0.390707 0.922597 B\n0.179256 0.752148 0.320445 B\n0.610961 0.078282 0.746845 B\n0.078283 0.746845 0.610961 B\n0.820446 0.252147 0.679256 B\n0.578283 0.110961 0.246845 B\n0.246845 0.578283 0.110961 B\n0.110961 0.246845 0.578283 B\n0.922597 0.252715 0.390708 B\n0.320445 0.179255 0.752148 B\n0.752148 0.320445 0.179256 B\n0.510041 0.798010 0.275068 O\n0.010040 0.775068 0.298010 O\n0.775068 0.298009 0.010041 O\n0.298010 0.010040 0.775068 O\n0.080654 0.247318 0.421136 O\n0.247319 0.421136 0.080654 O\n0.921136 0.747318 0.580655 O\n0.747319 0.580654 0.921136 O\n0.580655 0.921136 0.747319 O\n0.202062 0.729927 0.489540 O\n0.260224 0.601323 0.261030 O\n0.275068 0.510040 0.798010 O\n0.421136 0.080654 0.247319 O\n0.798010 0.275067 0.510041 O\n0.989540 0.229926 0.702062 O\n0.601323 0.261029 0.260224 O\n0.738417 0.402258 0.739917 O\n0.402258 0.739916 0.738417 O\n0.739917 0.738416 0.402259 O\n0.239917 0.902258 0.238417 O\n0.902259 0.238416 0.239917 O\n0.238416 0.239916 0.902258 O\n0.229927 0.702062 0.989540 O\n0.101323 0.760224 0.761030 O\n0.729927 0.489539 0.202062 O\n0.489540 0.202061 0.729927 O\n0.761030 0.101322 0.760224 O\n0.760225 0.761030 0.101323 O\n0.261030 0.260224 0.601323 O\n0.702062 0.989540 0.229927 O\n",
"nsites": 52,
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"formula_full": "Ba2 Li2 B18 O30",
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{
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"created_at": "2022-09-04T14:36:02.293945Z",
"updated_at": "2022-09-04T14:36:02.293969Z",
"structure_string": "Na4 Bi10 Au2 O22\n1.0\n3.924996 -0.000000 -0.000000\n0.000000 12.380168 -0.000000\n0.000000 0.000000 12.380168\nNa Bi Au O\n4 10 2 22\ndirect\n0.000000 0.205632 0.294368 Na\n0.000000 0.705632 0.205632 Na\n0.000000 0.294368 0.794368 Na\n0.000000 0.794368 0.705632 Na\n0.500000 0.952173 0.229213 Bi\n0.000000 0.000000 0.500000 Bi\n0.500000 0.547827 0.729213 Bi\n0.500000 0.047827 0.770787 Bi\n0.000000 0.500000 0.000000 Bi\n0.500000 0.270787 0.547827 Bi\n0.500000 0.770787 0.952173 Bi\n0.500000 0.229213 0.047827 Bi\n0.500000 0.729213 0.452173 Bi\n0.500000 0.452173 0.270787 Bi\n0.000000 0.000000 0.000000 Au\n0.000000 0.500000 0.500000 Au\n0.000000 0.889230 0.120694 O\n0.500000 0.500000 0.000000 O\n0.000000 0.389230 0.379306 O\n0.000000 0.673015 0.003632 O\n0.000000 0.120694 0.110770 O\n0.500000 0.212251 0.712251 O\n0.500000 0.000000 0.500000 O\n0.000000 0.379306 0.610770 O\n0.000000 0.326985 0.996369 O\n0.000000 0.826985 0.503632 O\n0.000000 0.496368 0.826985 O\n0.000000 0.879306 0.889230 O\n0.000000 0.996369 0.673015 O\n0.500000 0.287749 0.212251 O\n0.500000 0.787749 0.287749 O\n0.000000 0.503632 0.173015 O\n0.000000 0.110770 0.879306 O\n0.000000 0.003632 0.326985 O\n0.000000 0.620694 0.389230 O\n0.000000 0.173015 0.496368 O\n0.500000 0.712251 0.787749 O\n0.000000 0.610770 0.620694 O\n",
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{
"id": "jvasp-31902",
"created_at": "2022-09-04T14:38:35.321128Z",
"updated_at": "2022-09-04T14:38:35.321153Z",
"structure_string": "Se8 N4 Cl12\n1.0\n7.672351 0.000000 -0.420417\n0.000000 8.744914 0.000000\n0.003891 0.000000 8.965000\nSe N Cl\n8 4 12\ndirect\n0.402385 0.531678 0.720181 Se\n0.097615 0.031678 0.279819 Se\n0.542477 0.115341 0.678234 Se\n0.957523 0.615340 0.321765 Se\n0.042477 0.384659 0.678234 Se\n0.597614 0.468321 0.279819 Se\n0.457523 0.884659 0.321766 Se\n0.902385 0.968321 0.720181 Se\n0.307281 0.000682 0.219140 N\n0.692718 -0.000682 0.780859 N\n0.192718 0.500682 0.780859 N\n0.807281 0.499318 0.219140 N\n0.793523 0.161930 0.484811 Cl\n0.206476 0.838070 0.515188 Cl\n0.171675 0.589315 0.160426 Cl\n0.510033 0.309530 0.097943 Cl\n0.328324 0.089316 0.839574 Cl\n0.828324 0.410684 0.839574 Cl\n0.010033 0.190470 0.097944 Cl\n0.671675 0.910684 0.160425 Cl\n0.706476 0.661929 0.515188 Cl\n0.989966 0.809529 0.902056 Cl\n0.489966 0.690470 0.902056 Cl\n0.293524 0.338070 0.484812 Cl\n",
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{
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"created_at": "2022-09-04T14:38:54.916350Z",
"updated_at": "2022-09-04T14:38:54.916371Z",
"structure_string": "Sr10 Pb6 F2\n1.0\n7.832722 -0.020163 -6.296613\n-1.810727 7.620578 -6.296613\n0.015976 0.020163 10.049807\nSr Pb F\n10 6 2\ndirect\n0.500000 0.500000 0.000000 Sr\n0.311699 0.491340 0.500000 Sr\n0.811699 0.311699 0.820360 Sr\n0.491339 0.991340 0.179642 Sr\n0.688301 0.508661 0.500001 Sr\n0.991339 0.811699 0.500001 Sr\n0.188301 0.688302 0.179641 Sr\n0.508661 0.008660 0.820360 Sr\n0.000000 0.000000 0.000000 Sr\n0.008661 0.188301 0.500000 Sr\n0.250000 0.250000 0.000000 Pb\n0.750000 0.750001 0.000001 Pb\n0.871713 0.371713 0.243427 Pb\n0.128287 0.628287 0.756576 Pb\n0.371713 0.128287 0.500000 Pb\n0.628287 0.871713 0.500001 Pb\n0.250000 0.750000 0.500001 F\n0.750000 0.250000 0.500001 F\n",
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{
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"created_at": "2022-09-04T14:38:43.068332Z",
"updated_at": "2022-09-04T14:38:43.068354Z",
"structure_string": "Rb1 Ba3 Ga5 Se10 Cl2\n1.0\n7.843422 0.032790 -3.741626\n-1.846536 7.668806 -3.814266\n0.069311 -0.009561 9.957348\nRb Ba Ga Se Cl\n1 3 5 10 2\ndirect\n0.489089 0.353154 0.229889 Rb\n0.748483 0.874474 0.230277 Ba\n0.119556 0.508933 0.773511 Ba\n0.637312 0.236647 0.770061 Ba\n0.006897 0.002218 0.001125 Ga\n0.071103 0.474519 0.337635 Ga\n0.257759 0.852709 0.320859 Ga\n0.145177 0.935491 0.670294 Ga\n0.527747 0.735222 0.664808 Ga\n0.443387 0.953526 0.858097 Se\n0.045579 0.576068 0.139657 Se\n0.807733 0.716454 0.855468 Se\n0.042330 0.144887 0.851196 Se\n0.289440 0.936358 0.131079 Se\n0.167835 0.075379 0.511766 Se\n0.550811 0.823093 0.470438 Se\n0.931739 0.658583 0.496444 Se\n0.346778 0.447833 0.529011 Se\n0.865321 0.192778 0.153377 Se\n0.500311 0.507524 0.992881 Cl\n0.755605 0.244156 0.512123 Cl\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Rb",
"Ba",
"Ga",
"Se",
"Cl"
],
"chemical_system": "Ba-Cl-Ga-Rb-Se",
"density": 4.713911844609575,
"density_atomic": 0.03493233350513335,
"volume": 601.1622440543237,
"volume_molar": 17.239445968060046,
"formula_full": "Rb1 Ba3 Ga5 Se10 Cl2",
"formula_reduced": "RbBa3Ga5(Se5Cl)2",
"formula_anonymous": "AB2C3D5E10",
"energy_above_hull": 0.5543614922222223,
"spacegroup": 1
},
{
"id": "jvasp-58235",
"created_at": "2022-09-04T14:37:41.694060Z",
"updated_at": "2022-09-04T14:37:41.694093Z",
"structure_string": "Ba10 As6\n1.0\n4.767753 -8.257990 -0.000000\n4.767753 8.257990 0.000000\n-0.000000 0.000000 7.634239\nBa As\n10 6\ndirect\n0.742572 -0.000000 0.250000 Ba\n0.257428 -0.000000 0.750000 Ba\n0.742571 0.742571 0.750000 Ba\n-0.000000 0.742572 0.250000 Ba\n0.257428 0.257428 0.250000 Ba\n-0.000000 0.257428 0.750000 Ba\n0.333333 0.666667 0.500000 Ba\n0.666667 0.333333 0.000000 Ba\n0.666667 0.333333 0.500000 Ba\n0.333333 0.666667 0.000000 Ba\n-0.000000 0.391890 0.250000 As\n0.391889 0.391889 0.750000 As\n0.608110 -0.000000 0.750000 As\n0.391890 -0.000000 0.250000 As\n0.608110 0.608110 0.250000 As\n-0.000000 0.608110 0.750000 As\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ba",
"As"
],
"chemical_system": "As-Ba",
"density": 5.0350544759533635,
"density_atomic": 0.0266155922342206,
"volume": 601.151379957957,
"volume_molar": 22.62636392609413,
"formula_full": "Ba10 As6",
"formula_reduced": "Ba5As3",
"formula_anonymous": "A3B5",
"energy_above_hull": 0.6963743875,
"spacegroup": 193
}
]
}