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{
"id": "jvasp-122074",
"created_at": "2022-09-04T14:38:55.288707Z",
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"structure_string": "Ho12 Te12 N4\n1.0\n11.903070 0.000000 0.000000\n-0.000000 7.614494 2.632119\n-0.000000 0.017394 8.619372\nHo Te N\n12 12 4\ndirect\n0.022216 0.601288 0.138528 Ho\n0.790242 0.767141 0.846378 Ho\n0.290242 0.232858 0.653622 Ho\n0.209758 0.232858 0.153622 Ho\n0.087534 0.841235 0.704795 Ho\n0.587534 0.158763 0.795206 Ho\n0.709758 0.767141 0.346378 Ho\n0.412466 0.841236 0.204795 Ho\n0.477784 0.601288 0.638528 Ho\n0.977784 0.398711 0.861472 Ho\n0.522216 0.398711 0.361472 Ho\n0.912466 0.158763 0.295206 Ho\n0.234393 0.508887 0.811613 Te\n0.191126 0.953440 0.983069 Te\n0.691126 0.046559 0.516931 Te\n0.808874 0.046559 0.016931 Te\n0.308874 0.953440 0.483069 Te\n0.734393 0.491112 0.688387 Te\n0.481340 0.226600 0.084529 Te\n0.265607 0.508887 0.311613 Te\n0.518660 0.773399 0.915471 Te\n0.018660 0.226599 0.584529 Te\n0.981340 0.773400 0.415471 Te\n0.765607 0.491112 0.188387 Te\n0.464854 0.325942 0.623531 N\n0.535146 0.674057 0.376469 N\n0.035146 0.325942 0.123532 N\n0.964854 0.674057 0.876469 N\n",
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{
"id": "jvasp-98496",
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"updated_at": "2022-09-04T14:35:48.159151Z",
"structure_string": "Li12 P28\n1.0\n7.610941 0.000000 0.000000\n0.000000 9.803212 0.000000\n0.000000 0.000000 10.466302\nLi P\n12 28\ndirect\n0.848290 0.307638 0.815695 Li\n0.095064 0.698199 0.193299 Li\n0.595064 0.801800 0.806701 Li\n0.904936 0.198199 0.306701 Li\n0.932808 0.973780 0.513196 Li\n0.432808 0.526220 0.486804 Li\n0.404936 0.301800 0.693299 Li\n0.567192 0.026220 0.013196 Li\n0.651710 0.692362 0.315695 Li\n0.151710 0.807638 0.684305 Li\n0.348290 0.192362 0.184305 Li\n0.067192 0.473780 0.986804 Li\n0.684225 0.426953 0.618456 P\n0.092145 0.863274 0.996162 P\n0.315775 0.926953 0.881544 P\n0.815775 0.573047 0.118456 P\n0.184225 0.073047 0.381544 P\n0.463005 0.427866 0.267882 P\n0.625596 0.280581 0.001998 P\n0.874404 0.719419 0.501998 P\n0.374404 0.780581 0.498002 P\n0.963005 0.072133 0.732118 P\n0.592145 0.636726 0.003838 P\n0.125596 0.219419 0.998002 P\n0.907854 0.363274 0.503838 P\n0.858395 0.950238 0.886956 P\n0.962640 0.055746 0.069312 P\n0.462640 0.444253 0.930688 P\n0.037360 0.555746 0.430688 P\n0.537360 0.944253 0.569312 P\n0.036995 0.572133 0.767882 P\n0.358395 0.549762 0.113043 P\n0.141605 0.450238 0.613043 P\n0.641605 0.049762 0.386957 P\n0.218059 0.126593 0.818433 P\n0.718059 0.373407 0.181567 P\n0.781941 0.626592 0.681567 P\n0.281941 0.873407 0.318433 P\n0.407855 0.136726 0.496162 P\n0.536995 0.927866 0.232118 P\n",
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{
"id": "jvasp-24306",
"created_at": "2022-09-04T14:38:18.723087Z",
"updated_at": "2022-09-04T14:38:18.723107Z",
"structure_string": "Ba10 Ta4 Cl4 O18\n1.0\n2.998485 -5.193529 -0.000000\n2.998485 5.193529 0.000000\n0.000000 0.000000 25.086312\nBa Ta Cl O\n10 4 4 18\ndirect\n0.333332 0.666666 0.581033 Ba\n0.333332 0.666666 0.918967 Ba\n0.333332 0.666666 0.172046 Ba\n0.666666 0.333332 0.418967 Ba\n0.666666 0.333332 0.081033 Ba\n0.666666 0.333332 0.672046 Ba\n0.666666 0.333332 0.827954 Ba\n0.333332 0.666666 0.750000 Ba\n0.666666 0.333332 0.250000 Ba\n0.333332 0.666666 0.327954 Ba\n0.000000 0.000000 0.189681 Ta\n0.000000 0.000000 0.689681 Ta\n0.000000 0.000000 0.810319 Ta\n0.000000 0.000000 0.310319 Ta\n0.666666 0.333332 0.952757 Cl\n0.666666 0.333332 0.547243 Cl\n0.333332 0.666666 0.452757 Cl\n0.333332 0.666666 0.047243 Cl\n0.673717 0.836858 0.844744 O\n0.163140 0.836858 0.655256 O\n0.836858 0.163140 0.155256 O\n0.148510 0.851488 0.250000 O\n0.326281 0.163140 0.155256 O\n0.297022 0.148511 0.750000 O\n0.851488 0.148510 0.750000 O\n0.836858 0.673717 0.155256 O\n0.326281 0.163140 0.344744 O\n0.163140 0.326281 0.844744 O\n0.163140 0.326281 0.655256 O\n0.851487 0.702976 0.750000 O\n0.836858 0.163140 0.344744 O\n0.702976 0.851487 0.250000 O\n0.163140 0.836858 0.844744 O\n0.148511 0.297022 0.250000 O\n0.836858 0.673717 0.344744 O\n0.673717 0.836858 0.655256 O\n",
"nsites": 36,
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"O"
],
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"density_atomic": 0.04607562597438909,
"volume": 781.3241651889965,
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"formula_full": "Ba10 Ta4 Cl4 O18",
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"formula_anonymous": "A2B2C5D9",
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{
"id": "jvasp-20970",
"created_at": "2022-09-04T14:38:07.080655Z",
"updated_at": "2022-09-04T14:38:07.080679Z",
"structure_string": "Na20 Ge4 P12\n1.0\n0.000000 8.090625 0.015606\n7.356323 0.000000 0.000000\n0.000000 -8.064783 -13.151678\nNa Ge P\n20 4 12\ndirect\n0.167670 0.851588 0.242062 Na\n0.159112 0.336855 0.580950 Na\n0.245217 0.966153 0.915111 Na\n0.832331 0.148412 0.757938 Na\n0.832331 0.351588 0.257938 Na\n0.754785 0.466153 0.584889 Na\n0.754784 0.033847 0.084889 Na\n0.245216 0.533847 0.415111 Na\n0.915317 0.518101 0.087586 Na\n0.084684 0.018101 0.412414 Na\n0.167670 0.648411 0.742062 Na\n0.915317 0.981898 0.587586 Na\n0.563668 0.995507 0.241524 Na\n0.436332 0.495507 0.258476 Na\n0.436333 0.004493 0.758476 Na\n0.563668 0.504492 0.741524 Na\n0.840889 0.836855 0.919049 Na\n0.084684 0.481899 0.912414 Na\n0.840888 0.663145 0.419049 Na\n0.159112 0.163145 0.080950 Na\n0.484274 0.356571 0.912614 Ge\n0.515727 0.856571 0.587386 Ge\n0.515727 0.643428 0.087386 Ge\n0.484274 0.143428 0.412614 Ge\n0.764147 0.263226 0.418451 P\n0.235853 0.763225 0.081549 P\n0.816790 0.762102 0.729149 P\n0.183211 0.262103 0.770851 P\n0.183211 0.237897 0.270851 P\n0.477721 0.189761 0.566765 P\n0.522280 0.689761 0.933235 P\n0.522279 0.810239 0.433235 P\n0.477721 0.310239 0.066765 P\n0.816790 0.737897 0.229149 P\n0.764147 0.236774 0.918451 P\n0.235854 0.736774 0.581549 P\n",
"nsites": 36,
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{
"id": "jvasp-97629",
"created_at": "2022-09-04T14:38:11.918754Z",
"updated_at": "2022-09-04T14:38:11.918780Z",
"structure_string": "P4 Pb2 Xe6 F36\n1.0\n8.573621 0.050643 1.025057\n0.077640 8.573419 1.025057\n0.119725 0.119349 10.667954\nP Pb Xe F\n4 2 6 36\ndirect\n0.198131 0.198132 0.396276 P\n-0.000000 0.500000 0.000000 P\n0.801868 0.801868 0.603724 P\n0.500000 -0.000000 0.000000 P\n0.288959 0.288959 0.719515 Pb\n0.711041 0.711041 0.280485 Pb\n0.000000 0.000000 0.000000 Xe\n0.500000 0.500000 0.000000 Xe\n0.321507 0.798209 0.661917 Xe\n0.201791 0.678492 0.338083 Xe\n0.798208 0.321508 0.661918 Xe\n0.678492 0.201791 0.338083 Xe\n0.064314 0.334862 0.400657 F\n0.873156 0.403158 0.940128 F\n0.334861 0.064314 0.400657 F\n0.903758 0.903758 0.678344 F\n0.723391 0.428649 0.374463 F\n0.276608 0.571351 0.625538 F\n0.620874 0.025592 0.869658 F\n0.126843 0.596842 0.059873 F\n0.665138 0.935686 0.599343 F\n0.428648 0.723392 0.374462 F\n0.379125 0.974408 0.130342 F\n0.917074 0.917074 0.187989 F\n0.082925 0.082926 0.812011 F\n0.624977 0.976183 0.312294 F\n0.976183 0.624978 0.312294 F\n0.614162 0.856133 0.058261 F\n0.693054 0.693054 0.523774 F\n0.974407 0.379125 0.130343 F\n0.287461 0.287461 0.264295 F\n0.856133 0.614162 0.058261 F\n0.935685 0.665138 0.599343 F\n0.385838 0.143867 0.941739 F\n0.143867 0.385838 0.941739 F\n0.375022 0.023817 0.687706 F\n0.025592 0.620875 0.869658 F\n0.596842 0.126843 0.059873 F\n0.306946 0.306946 0.476227 F\n0.531174 0.531174 0.186233 F\n0.883276 0.883277 0.463562 F\n0.023817 0.375022 0.687706 F\n0.571351 0.276608 0.625538 F\n0.468826 0.468826 0.813767 F\n0.096241 0.096242 0.321656 F\n0.403157 0.873157 0.940128 F\n0.116723 0.116723 0.536438 F\n0.712538 0.712539 0.735705 F\n",
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"density_atomic": 0.06137924713817269,
"volume": 782.0232772152734,
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"formula_full": "P4 Pb2 Xe6 F36",
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{
"id": "jvasp-120719",
"created_at": "2022-09-04T14:38:53.042502Z",
"updated_at": "2022-09-04T14:38:53.042536Z",
"structure_string": "Ba4 Lu8 Se16\n1.0\n4.125758 -0.000000 0.000000\n0.000000 12.693920 0.000000\n-0.000000 -0.000000 14.939488\nBa Lu Se\n4 8 16\ndirect\n0.250000 0.760379 0.333834 Ba\n0.250000 0.260379 0.166166 Ba\n0.750000 0.239621 0.666166 Ba\n0.750000 0.739621 0.833834 Ba\n0.750000 0.079539 0.400955 Lu\n0.750000 0.579539 0.099045 Lu\n0.250000 0.420461 0.900955 Lu\n0.250000 0.920461 0.599045 Lu\n0.750000 0.561818 0.608718 Lu\n0.250000 0.938182 0.108718 Lu\n0.250000 0.438182 0.391282 Lu\n0.750000 0.061818 0.891282 Lu\n0.250000 0.525526 0.216583 Se\n0.250000 0.914493 0.924260 Se\n0.250000 0.414493 0.575740 Se\n0.750000 0.974474 0.716583 Se\n0.750000 0.474474 0.783417 Se\n0.250000 0.025526 0.283417 Se\n0.750000 0.376293 0.024900 Se\n0.250000 0.705465 0.656970 Se\n0.250000 0.623707 0.975100 Se\n0.250000 0.123707 0.524900 Se\n0.750000 0.294535 0.343030 Se\n0.750000 0.794535 0.156970 Se\n0.750000 0.585507 0.424260 Se\n0.250000 0.205465 0.843030 Se\n0.750000 0.876293 0.475100 Se\n0.750000 0.085507 0.075740 Se\n",
"nsites": 28,
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"elements": [
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"chemical_system": "Ba-Lu-Se",
"density": 6.81779650266417,
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"formula_full": "Ba4 Lu8 Se16",
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{
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"created_at": "2022-09-04T14:38:02.683105Z",
"updated_at": "2022-09-04T14:38:02.683115Z",
"structure_string": "Ba2 Nb20 Si2 O38\n1.0\n3.930018 -6.806990 -0.000000\n3.930018 6.806990 -0.000000\n-0.000000 0.000000 14.628856\nBa Nb Si O\n2 20 2 38\ndirect\n0.666667 0.333333 0.592211 Ba\n0.333333 0.666667 0.092211 Ba\n0.689018 0.553030 0.001193 Nb\n0.180692 0.952397 0.673243 Nb\n0.047603 0.228295 0.673243 Nb\n0.446971 0.135988 0.001193 Nb\n0.523716 0.636398 0.338923 Nb\n0.333333 0.666667 0.832774 Nb\n0.864013 0.310982 0.001193 Nb\n0.952397 0.771705 0.173243 Nb\n0.636398 0.112682 0.838923 Nb\n0.228295 0.180692 0.173243 Nb\n0.112682 0.476284 0.338923 Nb\n0.887318 0.523716 0.838923 Nb\n0.666667 0.333333 0.332773 Nb\n0.363602 0.887318 0.338923 Nb\n0.135988 0.689018 0.501193 Nb\n0.553030 0.864013 0.501193 Nb\n0.476284 0.363602 0.838923 Nb\n0.310982 0.446971 0.501193 Nb\n0.819308 0.047603 0.173243 Nb\n0.771705 0.819308 0.673243 Nb\n0.000000 0.000000 0.890228 Si\n0.000000 0.000000 0.390228 Si\n0.000000 0.000000 0.775990 O\n0.906485 0.543875 0.082394 O\n0.257473 0.205005 0.596695 O\n0.843367 0.267416 0.261126 O\n0.424049 0.156633 0.261126 O\n0.947532 0.742527 0.596695 O\n0.205005 0.947532 0.096695 O\n0.093515 0.456126 0.582394 O\n0.496390 0.596619 0.920630 O\n0.134634 0.699819 0.252732 O\n0.267416 0.424049 0.761126 O\n0.847911 0.075470 0.919897 O\n0.575951 0.843367 0.761126 O\n0.052469 0.257473 0.096695 O\n0.075470 0.227559 0.419897 O\n0.637390 0.093515 0.082394 O\n0.732584 0.575951 0.261126 O\n0.503611 0.403382 0.420630 O\n0.362611 0.906485 0.582394 O\n0.565185 0.865366 0.252732 O\n0.000000 0.000000 0.275990 O\n0.227559 0.152089 0.919897 O\n0.699819 0.565185 0.752732 O\n0.152089 0.924530 0.419897 O\n0.300181 0.434815 0.252732 O\n0.434815 0.134634 0.752732 O\n0.772441 0.847911 0.419897 O\n0.865366 0.300181 0.752732 O\n0.899771 0.496390 0.420630 O\n0.403382 0.899771 0.920630 O\n0.100229 0.503611 0.920630 O\n0.456126 0.362611 0.082394 O\n0.794996 0.052469 0.596695 O\n0.156633 0.732584 0.761126 O\n0.742527 0.794996 0.096695 O\n0.543875 0.637390 0.582394 O\n0.924530 0.772441 0.919897 O\n0.596619 0.100229 0.420630 O\n",
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"volume": 782.6904101421925,
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"formula_full": "Ba2 Nb20 Si2 O38",
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{
"id": "jvasp-52478",
"created_at": "2022-09-04T14:35:54.448267Z",
"updated_at": "2022-09-04T14:35:54.448294Z",
"structure_string": "Ba8 Br12 O2\n1.0\n10.135893 -0.000000 0.000000\n0.000000 10.135893 0.000000\n-0.000000 -0.000000 7.627844\nBa Br O\n8 12 2\ndirect\n0.500000 0.733398 0.840103 Ba\n0.233398 0.000000 0.340103 Ba\n0.766602 0.000000 0.340103 Ba\n0.500000 0.266602 0.840103 Ba\n0.000000 0.233398 0.659896 Ba\n0.733398 0.500000 0.159897 Ba\n0.266602 0.500000 0.159897 Ba\n0.000000 0.766602 0.659896 Ba\n0.701581 0.701581 0.500000 Br\n0.298418 0.701581 0.500000 Br\n0.000000 0.500000 0.900214 Br\n0.000000 0.500000 0.400215 Br\n0.701581 0.298418 0.500000 Br\n0.298418 0.298418 0.500000 Br\n0.500000 0.000000 0.599785 Br\n0.798418 0.201582 0.000000 Br\n0.500000 0.000000 0.099785 Br\n0.798418 0.798418 0.000000 Br\n0.201582 0.798418 0.000000 Br\n0.201582 0.201582 0.000000 Br\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 22,
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"volume": 783.6566747830233,
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"formula_full": "Ba8 Br12 O2",
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"spacegroup": 137
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{
"id": "jvasp-23245",
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