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{
"id": "jvasp-21298",
"created_at": "2022-09-04T14:37:09.826608Z",
"updated_at": "2022-09-04T14:37:09.826638Z",
"structure_string": "Mg2 Cu2 Si4 O12\n1.0\n4.892551 -0.062736 0.941303\n1.117739 6.475143 0.445829\n-0.147416 -0.123985 6.583770\nMg Cu Si O\n2 2 4 12\ndirect\n0.750001 0.267663 0.732354 Mg\n0.249999 0.732337 0.267647 Mg\n0.249996 0.099117 0.900876 Cu\n0.750001 0.900885 0.099124 Cu\n0.296873 0.208788 0.387968 Si\n0.203115 0.612037 0.791207 Si\n0.796883 0.387963 0.208793 Si\n0.703126 0.791212 0.612032 Si\n0.630516 0.976556 0.781863 O\n0.869474 0.218120 0.023457 O\n0.631535 0.606809 0.149579 O\n0.868487 0.850409 0.393202 O\n0.368464 0.393189 0.850421 O\n-0.092725 0.590569 0.708169 O\n0.092723 0.409431 0.291832 O\n0.407282 0.708158 0.590576 O\n0.369482 0.023443 0.218137 O\n0.592718 0.291843 0.409424 O\n0.131513 0.149590 0.606798 O\n0.130527 0.781880 0.976543 O\n",
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{
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"structure_string": "K2 Na1 Tl1 Br6\n1.0\n6.808029 -0.000000 3.930617\n2.269343 6.418671 3.930617\n-0.000000 -0.000000 7.861235\nK Na Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tl\n0.752678 0.247322 0.247322 Br\n0.247322 0.247322 0.752678 Br\n0.247321 0.752678 0.752678 Br\n0.247321 0.752678 0.247322 Br\n0.752678 0.247322 0.752678 Br\n0.752678 0.752678 0.247322 Br\n",
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"formula_full": "K2 Na1 Tl1 Br6",
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{
"id": "jvasp-29300",
"created_at": "2022-09-04T14:38:01.082741Z",
"updated_at": "2022-09-04T14:38:01.082770Z",
"structure_string": "Cu2 H4 O4\n1.0\n2.850422 0.000000 -0.793022\n-0.000000 5.587180 0.000000\n-0.040781 -0.000000 5.372681\nCu H O\n2 4 4\ndirect\n0.832401 0.239867 0.664804 Cu\n0.167598 0.739867 0.335196 Cu\n0.487817 0.443315 0.975635 H\n0.512182 0.943315 0.024366 H\n0.133482 0.212700 0.266964 H\n0.866518 0.712700 0.733036 H\n0.461853 0.272638 0.923707 O\n0.538146 0.772638 0.076294 O\n0.218989 0.134781 0.437979 O\n0.781010 0.634781 0.562021 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.794714650605752,
"density_atomic": 0.11711842198045015,
"volume": 85.38366408035482,
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"formula_full": "Cu2 H4 O4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 36
},
{
"id": "jvasp-34480",
"created_at": "2022-09-04T14:37:19.644776Z",
"updated_at": "2022-09-04T14:37:19.644799Z",
"structure_string": "K1 Rb2 Ni1 F6\n1.0\n5.358134 0.000000 3.093521\n1.786044 5.051698 3.093521\n-0.000000 -0.000000 6.187041\nK Rb Ni F\n1 2 1 6\ndirect\n0.499999 0.500000 0.500000 K\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ni\n0.216369 0.783630 0.783630 F\n0.216369 0.783630 0.216370 F\n0.783629 0.216370 0.783630 F\n0.216370 0.216370 0.783630 F\n0.783629 0.216370 0.216370 F\n0.783629 0.783630 0.216370 F\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.05971261019341331,
"volume": 167.46881383361574,
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{
"id": "jvasp-50795",
"created_at": "2022-09-04T14:37:08.725051Z",
"updated_at": "2022-09-04T14:37:08.725073Z",
"structure_string": "Li6 Bi2 S6\n1.0\n6.956467 2.310562 2.513048\n1.765712 7.114308 2.513048\n1.765712 1.907964 7.299896\nLi Bi S\n6 2 6\ndirect\n0.083165 0.368659 0.686413 Li\n0.313587 0.916834 0.631342 Li\n0.368659 0.686412 0.083166 Li\n0.631340 0.313587 0.916836 Li\n0.686413 0.083165 0.368660 Li\n0.916834 0.631340 0.313588 Li\n0.169186 0.169186 0.169187 Bi\n0.830813 0.830813 0.830815 Bi\n0.047930 0.769025 0.420284 S\n0.230974 0.579716 0.952071 S\n0.420283 0.047929 0.769026 S\n0.579716 0.952070 0.230975 S\n0.769026 0.420283 0.047931 S\n0.952070 0.230974 0.579718 S\n",
"nsites": 14,
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"volume": 285.2886962161367,
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{
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"created_at": "2022-09-04T14:36:37.823030Z",
"updated_at": "2022-09-04T14:36:37.823053Z",
"structure_string": "Rb2 Nd1 Au1 Cl6\n1.0\n6.629192 -0.000000 3.827366\n2.209731 6.250063 3.827366\n0.000000 -0.000000 7.654732\nRb Nd Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500001 Au\n0.749747 0.250253 0.250253 Cl\n0.250253 0.250253 0.749747 Cl\n0.250253 0.749747 0.749748 Cl\n0.250253 0.749747 0.250253 Cl\n0.749747 0.250253 0.749748 Cl\n0.749747 0.749747 0.250254 Cl\n",
"nsites": 10,
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"Cl"
],
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"density_atomic": 0.03153007597282549,
"volume": 317.1574977687526,
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"formula_full": "Rb2 Nd1 Au1 Cl6",
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"spacegroup": 225
},
{
"id": "jvasp-10013",
"created_at": "2022-09-04T14:38:32.995103Z",
"updated_at": "2022-09-04T14:38:32.995137Z",
"structure_string": "K4 Ge4 N4 O4\n1.0\n5.280893 0.000000 0.000000\n0.000000 5.777669 0.000000\n0.000000 0.000000 8.130564\nK Ge N O\n4 4 4 4\ndirect\n0.023709 0.045645 0.636495 K\n0.523709 0.454355 0.636495 K\n0.523709 0.954355 0.363504 K\n0.023709 0.545645 0.363504 K\n0.992964 0.089293 0.096293 Ge\n0.492964 0.910707 0.903707 Ge\n0.492964 0.410707 0.096293 Ge\n0.992964 0.589293 0.903707 Ge\n0.647067 0.625869 0.955728 N\n0.147068 0.374131 0.044272 N\n0.147068 0.874131 0.955728 N\n0.647067 0.125869 0.044272 N\n0.528257 0.974605 0.692898 O\n0.528257 0.474605 0.307102 O\n0.028257 0.525395 0.692898 O\n0.028257 0.025395 0.307102 O\n",
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],
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"density_atomic": 0.06449696581222845,
"volume": 248.07368530453323,
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"formula_full": "K4 Ge4 N4 O4",
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},
{
"id": "jvasp-51016",
"created_at": "2022-09-04T14:37:20.088670Z",
"updated_at": "2022-09-04T14:37:20.088701Z",
"structure_string": "Ba2 H8 O6\n1.0\n0.000000 3.994171 -0.028831\n5.784386 0.000000 0.000000\n0.000000 -0.051976 -7.171507\nBa H O\n2 8 6\ndirect\n-0.000009 0.193666 0.683432 Ba\n0.000008 0.693666 0.316568 Ba\n0.799172 0.205347 0.125621 H\n0.200806 0.205341 0.125602 H\n0.200826 0.705347 0.874379 H\n0.799193 0.705342 0.874398 H\n0.499991 0.407586 -0.022642 H\n0.500009 0.907587 0.022642 H\n0.500080 0.596636 0.592326 H\n0.499919 0.096636 0.407674 H\n0.000007 0.194515 0.212842 O\n-0.000008 0.694515 0.787158 O\n0.499985 0.237754 0.967814 O\n0.500013 0.737755 0.032186 O\n0.500022 0.455789 0.516515 O\n0.499977 0.955790 0.483486 O\n",
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"volume": 165.69792374186437,
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"formula_full": "Ba2 H8 O6",
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{
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"created_at": "2022-09-04T14:38:17.021137Z",
"updated_at": "2022-09-04T14:38:17.021162Z",
"structure_string": "Rb1 As1 F6\n1.0\n4.938628 -0.015977 -0.601412\n-0.677176 4.892008 -0.601412\n-0.013963 -0.015977 4.975094\nRb As F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 As\n0.197416 0.295720 0.923052 F\n0.295720 0.923052 0.197416 F\n0.076947 0.802584 0.704280 F\n0.704280 0.076947 0.802584 F\n0.802584 0.704280 0.076948 F\n0.923053 0.197415 0.295720 F\n",
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{
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"created_at": "2022-09-04T14:36:09.764882Z",
"updated_at": "2022-09-04T14:36:09.764900Z",
"structure_string": "K2 Ba1 Pb1\n1.0\n4.158195 0.000000 0.000000\n-0.000000 5.866564 0.000000\n0.000000 0.000000 7.581774\nK Ba Pb\n2 1 1\ndirect\n0.000000 0.000000 0.789846 K\n0.000000 0.000000 0.210154 K\n0.500001 0.500000 0.500000 Ba\n0.500001 0.500000 0.000000 Pb\n",
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{
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"structure_string": "Li2 V2 F8\n1.0\n-4.874034 -0.000000 -0.000000\n2.437018 3.325195 -4.381645\n0.000000 -2.175290 -4.361688\nLi V F\n2 2 8\ndirect\n0.874999 0.250001 0.875000 Li\n0.125000 0.750001 0.125000 Li\n0.625000 0.750001 0.625000 V\n0.375000 0.250000 0.375000 V\n0.988176 0.061106 0.696786 F\n0.572929 0.061106 0.242109 F\n0.696785 0.438895 0.572930 F\n0.757890 0.561106 0.011823 F\n0.303214 0.561106 0.427070 F\n0.242109 0.438895 0.988177 F\n0.427070 0.938896 0.757891 F\n0.011824 0.938896 0.303214 F\n",
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{
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"structure_string": "V4 O8\n1.0\n2.801237 -0.000019 0.574526\n1.400430 7.123801 0.287846\n-0.030939 0.000763 7.266390\nV O\n4 8\ndirect\n0.637242 0.184125 0.541386 V\n0.178597 0.458662 0.184130 V\n0.821404 0.541337 0.815872 V\n0.362759 0.815874 0.458615 V\n0.838874 0.705729 0.616522 O\n0.455392 0.383402 0.705799 O\n0.544609 0.616597 0.294202 O\n0.161127 0.294271 0.383479 O\n0.156683 0.044117 0.642523 O\n0.799158 0.357476 0.044203 O\n0.843318 0.955882 0.357478 O\n0.200843 0.642523 0.955799 O\n",
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]
}