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{
"id": "jvasp-43045",
"created_at": "2022-09-04T14:38:09.767086Z",
"updated_at": "2022-09-04T14:38:09.767117Z",
"structure_string": "Li2 Ta2 W2 O12\n1.0\n3.686445 -2.125769 -5.990308\n0.000000 4.230537 -5.982883\n3.686445 2.125769 5.990308\nLi Ta W O\n2 2 2 12\ndirect\n0.124999 0.625000 0.375000 Li\n0.624999 0.625000 0.874999 Li\n0.124999 0.625000 0.875000 Ta\n0.124999 0.125000 0.874999 Ta\n0.125000 0.125000 0.375000 W\n0.624999 0.125000 0.874999 W\n0.807416 0.190444 0.814031 O\n0.064032 0.433829 0.557417 O\n0.200212 0.799787 0.799787 O\n0.819688 0.180311 0.180310 O\n0.049786 0.450213 0.950213 O\n0.185967 0.816172 0.192583 O\n0.185967 0.190444 0.192583 O\n0.807416 0.816172 0.814032 O\n0.442582 0.059556 0.935967 O\n0.442582 0.433829 0.935967 O\n0.430310 0.069689 0.569688 O\n0.064032 0.059556 0.557417 O\n",
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{
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"updated_at": "2022-09-04T14:38:15.400972Z",
"structure_string": "Rb6 H10 Pd2\n1.0\n7.685193 -0.000000 0.000000\n-0.000000 7.685193 0.000000\n0.000000 0.000000 6.013351\nRb H Pd\n6 10 2\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.184561 0.684560 0.500000 Rb\n0.815439 0.315439 0.500000 Rb\n0.684560 0.815439 0.500000 Rb\n0.315439 0.184561 0.500000 Rb\n0.109871 0.390128 0.193285 H\n0.890128 0.609871 0.193285 H\n0.609871 0.109871 0.193285 H\n0.390128 0.890128 0.193285 H\n0.890128 0.609871 0.806715 H\n0.609871 0.109871 0.806715 H\n0.390128 0.890128 0.806715 H\n0.500000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.500000 0.500000 0.500000 H\n0.109871 0.390128 0.806715 Pd\n0.000000 0.500000 0.000000 Pd\n",
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{
"id": "jvasp-12547",
"created_at": "2022-09-04T14:38:15.693132Z",
"updated_at": "2022-09-04T14:38:15.693145Z",
"structure_string": "K2 Ba8 Bi6 O2\n1.0\n8.165436 -0.000000 -3.869418\n-1.833630 7.956893 -3.869418\n0.012678 0.015932 10.577016\nK Ba Bi O\n2 8 6 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 -0.000000 K\n0.502228 0.688015 0.690242 Ba\n0.002227 0.502227 0.690242 Ba\n0.188015 0.002227 0.690243 Ba\n0.688015 0.188015 0.690243 Ba\n-0.002227 0.497772 0.309758 Ba\n0.311985 0.811985 0.309758 Ba\n0.497773 0.311985 0.309758 Ba\n0.811985 -0.002227 0.309758 Ba\n0.750000 0.750000 0.500000 Bi\n0.250000 0.250000 0.500000 Bi\n0.378114 0.878114 -0.000000 Bi\n0.878114 0.621886 -0.000000 Bi\n0.621886 0.121886 -0.000000 Bi\n0.121886 0.378114 -0.000000 Bi\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
"nsites": 18,
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"volume": 688.2113561354597,
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{
"id": "jvasp-10198",
"created_at": "2022-09-04T14:38:08.525594Z",
"updated_at": "2022-09-04T14:38:08.525625Z",
"structure_string": "Li4 Ge4 O10\n1.0\n5.007285 0.001625 -0.000641\n-0.001757 5.548069 -2.187817\n0.000879 0.055061 8.268193\nLi Ge O\n4 4 10\ndirect\n0.605795 0.703472 0.110488 Li\n0.105794 0.592983 0.889511 Li\n0.105786 0.403220 0.110487 Li\n0.605787 0.292733 0.889512 Li\n0.100210 0.013659 0.708482 Ge\n0.100218 0.982546 0.291511 Ge\n0.600210 0.305178 0.291518 Ge\n0.600218 0.691034 0.708488 Ge\n0.498720 0.498128 0.499998 O\n0.955177 0.746476 0.731027 O\n0.455176 0.015449 0.268972 O\n0.455178 0.980778 0.731031 O\n0.955179 0.249745 0.268968 O\n0.989463 0.723554 0.131425 O\n0.989456 0.272669 0.868565 O\n0.489455 0.404104 0.131434 O\n0.489463 0.592130 0.868574 O\n-0.001281 0.998130 0.500001 O\n",
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"formula_full": "Li4 Ge4 O10",
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{
"id": "jvasp-30303",
"created_at": "2022-09-04T14:38:04.742978Z",
"updated_at": "2022-09-04T14:38:04.743002Z",
"structure_string": "Mn4 Cr2 O12\n1.0\n4.983660 -0.001074 0.000000\n-2.505397 4.308115 -0.000000\n-0.000000 0.000000 9.058757\nMn Cr O\n4 2 12\ndirect\n0.166679 0.833319 0.500000 Mn\n0.333319 0.666680 0.000000 Mn\n0.666680 0.333320 0.000000 Mn\n0.833320 0.166681 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.500285 0.165941 0.394291 O\n0.834531 0.834532 0.394173 O\n0.334059 -0.000285 0.894291 O\n0.665468 0.665468 0.894173 O\n0.334532 0.334532 0.105827 O\n0.165941 0.500284 0.394291 O\n0.499714 0.834058 0.605710 O\n0.834059 0.499715 0.605710 O\n-0.000285 0.334058 0.894291 O\n0.000284 0.665940 0.105709 O\n0.165468 0.165468 0.605827 O\n0.665942 0.000285 0.105709 O\n",
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],
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"density": 4.403800815323872,
"density_atomic": 0.09255984824767988,
"volume": 194.4687717273909,
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"formula_full": "Mn4 Cr2 O12",
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"spacegroup": 64
},
{
"id": "jvasp-46982",
"created_at": "2022-09-04T14:38:04.444432Z",
"updated_at": "2022-09-04T14:38:04.444452Z",
"structure_string": "Mn6 O1 F11\n1.0\n4.841970 -0.002810 -0.005241\n0.092033 5.850108 -0.005149\n0.126937 0.293474 8.153521\nMn O F\n6 1 11\ndirect\n0.515614 0.487727 0.992431 Mn\n0.497631 0.166520 0.336313 Mn\n0.502445 0.834126 0.667305 Mn\n0.013589 0.657944 0.325939 Mn\n0.978934 0.338290 0.683846 Mn\n0.982192 0.020800 0.996538 Mn\n0.796630 0.299601 0.897690 O\n0.186261 0.360111 0.449191 F\n0.299323 0.208878 0.105489 F\n0.302491 0.535655 0.765944 F\n0.310406 0.862044 0.431299 F\n0.809964 0.961954 0.234041 F\n0.691193 0.466270 0.231920 F\n0.700946 0.791533 0.900161 F\n0.197936 0.035020 0.766267 F\n0.806124 0.635043 0.561206 F\n0.698724 0.132978 0.565299 F\n0.209599 0.705504 0.089123 F\n",
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"volume": 230.97020010584055,
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"formula_full": "Mn6 O1 F11",
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"spacegroup": 1
},
{
"id": "jvasp-44149",
"created_at": "2022-09-04T14:38:09.927729Z",
"updated_at": "2022-09-04T14:38:09.927755Z",
"structure_string": "Fe6 O4 F8\n1.0\n-4.769317 4.769317 3.110953\n-0.003255 4.746780 -3.084354\n-4.746780 0.003255 -3.084354\nFe O F\n6 4 8\ndirect\n0.837820 0.677420 0.698309 Fe\n0.686763 0.354747 0.315474 Fe\n0.313238 0.684526 0.645252 Fe\n0.162180 0.301691 0.322580 Fe\n0.500000 0.979892 0.020107 Fe\n0.000000 0.992584 0.007415 Fe\n0.661887 0.639723 0.033320 O\n0.338113 0.966680 0.360276 O\n0.966500 0.222689 0.227520 O\n0.033500 0.772479 0.777311 O\n0.000000 0.303724 0.696274 F\n0.658762 0.043933 0.631122 F\n0.341238 0.368877 0.956066 F\n0.300428 0.903605 0.894381 F\n0.632574 0.569198 0.572122 F\n0.367426 0.427877 0.430801 F\n0.699573 0.105619 0.096394 F\n0.000000 0.684730 0.315268 F\n",
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{
"id": "jvasp-44218",
"created_at": "2022-09-04T14:38:05.981262Z",
"updated_at": "2022-09-04T14:38:05.981282Z",
"structure_string": "Fe6 O4 F8\n1.0\n4.682738 0.000000 0.000000\n0.000000 4.682738 0.000000\n0.000000 -0.000000 9.228693\nFe O F\n6 4 8\ndirect\n0.000000 0.500000 0.108810 Fe\n0.000000 0.500000 0.391184 Fe\n0.000000 0.500000 0.749996 Fe\n0.500000 0.000000 0.250004 Fe\n0.500000 0.000000 0.891190 Fe\n0.500000 0.000000 0.608816 Fe\n0.786408 0.286408 0.249995 O\n0.286408 0.213592 0.750004 O\n0.213592 0.713592 0.249995 O\n0.713592 0.786408 0.750004 O\n0.805666 0.305666 0.924055 F\n0.194336 0.694336 0.575939 F\n0.194334 0.694335 0.924055 F\n0.694335 0.805666 0.075945 F\n0.694336 0.805664 0.424061 F\n0.305666 0.194334 0.075945 F\n0.305664 0.194336 0.424061 F\n0.805664 0.305664 0.575939 F\n",
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{
"id": "jvasp-36731",
"created_at": "2022-09-04T14:38:05.574280Z",
"updated_at": "2022-09-04T14:38:05.574305Z",
"structure_string": "Ti10 Si6 C2\n1.0\n3.742975 -6.483024 -0.000000\n3.742975 6.483024 0.000000\n-0.000000 -0.000000 5.203354\nTi Si C\n10 6 2\ndirect\n0.333334 0.666668 0.000000 Ti\n0.770034 0.000001 0.749999 Ti\n0.229966 0.229966 0.749999 Ti\n0.770035 0.770035 0.250000 Ti\n0.000001 0.770034 0.749999 Ti\n0.229966 0.000000 0.250000 Ti\n0.333334 0.666668 0.500000 Ti\n0.666668 0.333334 0.500000 Ti\n0.666668 0.333334 0.000000 Ti\n0.000000 0.229966 0.250000 Ti\n0.000001 0.594414 0.250000 Si\n0.000000 0.405587 0.749999 Si\n0.405587 0.405587 0.250000 Si\n0.594414 0.594414 0.749999 Si\n0.594414 0.000001 0.250000 Si\n0.405587 0.000000 0.749999 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
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"created_at": "2022-09-04T14:38:05.058526Z",
"updated_at": "2022-09-04T14:38:05.058543Z",
"structure_string": "Al2 Se2 Br14\n1.0\n0.000000 7.137400 -0.291843\n6.668313 0.000000 0.000000\n0.000000 -3.368523 -12.581101\nAl Se Br\n2 2 14\ndirect\n0.678844 0.000029 0.341354 Al\n0.678844 -0.000029 0.841354 Al\n0.007258 0.597871 0.491164 Se\n0.007258 0.402129 0.991164 Se\n0.451670 0.832305 0.215817 Br\n0.451670 0.167695 0.715817 Br\n0.638736 0.344185 0.327845 Br\n0.638736 0.655815 0.827845 Br\n0.663516 0.874517 0.506249 Br\n0.663516 0.125482 0.006249 Br\n-0.014501 0.072791 0.814777 Br\n0.950548 0.624427 0.123257 Br\n0.206427 0.836244 0.601056 Br\n0.206427 0.163756 0.101056 Br\n0.252801 0.425774 0.428582 Br\n0.950549 0.375573 0.623257 Br\n0.252801 0.574226 0.928582 Br\n-0.014501 0.927208 0.314777 Br\n",
"nsites": 18,
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],
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"volume": 605.3456541037394,
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"formula_full": "Al2 Se2 Br14",
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"spacegroup": 7
},
{
"id": "jvasp-9766",
"created_at": "2022-09-04T14:38:08.998990Z",
"updated_at": "2022-09-04T14:38:08.999008Z",
"structure_string": "Na4 Ti2 Si2 O10\n1.0\n6.520555 -0.000000 0.000000\n0.000000 6.520555 0.000000\n0.000000 -0.000000 5.110434\nNa Ti Si O\n4 2 2 10\ndirect\n0.749999 0.749999 0.500000 Na\n0.250000 0.749999 0.500000 Na\n0.749999 0.250000 0.500000 Na\n0.250000 0.250000 0.500000 Na\n0.500000 0.000000 0.065473 Ti\n0.000000 0.500000 0.934526 Ti\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.292445 0.500000 0.815690 O\n0.000000 0.792445 0.815690 O\n0.500000 0.707554 0.184309 O\n0.500000 0.292445 0.184309 O\n0.500000 0.000000 0.727393 O\n0.792445 0.000000 0.184309 O\n0.000000 0.500000 0.272606 O\n0.000000 0.207554 0.815690 O\n0.207554 0.000000 0.184309 O\n0.707554 0.500000 0.815690 O\n",
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"volume": 217.2835803206862,
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"formula_full": "Na4 Ti2 Si2 O10",
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"spacegroup": 129
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{
"id": "jvasp-21508",
"created_at": "2022-09-04T14:38:31.711607Z",
"updated_at": "2022-09-04T14:38:31.711638Z",
"structure_string": "Li4 Ge2 F12\n1.0\n4.595536 -0.000000 0.000000\n0.000000 4.595536 0.000000\n0.000000 0.000000 8.846843\nLi Ge F\n4 2 12\ndirect\n0.000000 0.000000 0.338273 Li\n0.500000 0.500000 0.838273 Li\n0.500000 0.500000 0.161727 Li\n0.000000 0.000000 0.661727 Li\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.808474 0.191527 0.152362 F\n0.808474 0.191527 0.847638 F\n0.691527 0.691527 0.347638 F\n0.308473 0.308473 0.347638 F\n0.191527 0.808474 0.847638 F\n0.282980 0.282980 0.000000 F\n0.717021 0.717021 0.000000 F\n0.191527 0.808474 0.152362 F\n0.691527 0.691527 0.652362 F\n0.217021 0.782980 0.500000 F\n0.782980 0.217021 0.500000 F\n0.308473 0.308473 0.652362 F\n",
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}
]
}