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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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{
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"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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"formula_full": "K4 Ge4 N4 O4",
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{
"id": "jvasp-102898",
"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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"elements": [
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],
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"density": 3.7951552714119687,
"density_atomic": 0.03153007597282549,
"volume": 317.1574977687526,
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"formula_full": "Rb2 Nd1 Au1 Cl6",
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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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{
"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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"density": 3.7948422136855333,
"density_atomic": 0.05971261019341331,
"volume": 167.46881383361574,
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"formula_full": "K1 Rb2 Ni1 F6",
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"spacegroup": 225
},
{
"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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"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-99693",
"created_at": "2022-09-04T14:36:38.542636Z",
"updated_at": "2022-09-04T14:36:38.542653Z",
"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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"volume": 343.5241643577599,
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"formula_full": "K2 Na1 Tl1 Br6",
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"spacegroup": 225
},
{
"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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"formula_full": "Mg2 Cu2 Si4 O12",
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{
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"created_at": "2022-09-04T14:36:55.002772Z",
"updated_at": "2022-09-04T14:36:55.002797Z",
"structure_string": "K4 Ag2 Sb2\n1.0\n6.270757 0.000000 0.000000\n0.000000 6.468999 -1.504622\n0.000000 0.000340 6.641674\nK Ag Sb\n4 2 2\ndirect\n0.250013 0.677300 0.023385 K\n0.750013 0.322701 0.976614 K\n0.249987 0.023385 0.677299 K\n0.749988 0.976615 0.322701 K\n0.000000 0.500011 0.499989 Ag\n0.500000 0.499989 0.500011 Ag\n0.250000 0.230502 0.230501 Sb\n0.750000 0.769499 0.769498 Sb\n",
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"formula_full": "K4 Ag2 Sb2",
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},
{
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"created_at": "2022-09-04T14:38:06.704570Z",
"updated_at": "2022-09-04T14:38:06.704591Z",
"structure_string": "Tc2 Xe2 O8 F10\n1.0\n5.243437 0.000000 -0.000000\n-0.000000 7.169388 -3.493107\n0.000000 -0.024991 9.052624\nTc Xe O F\n2 2 8 10\ndirect\n0.095550 0.597582 0.195163 Tc\n0.595551 0.402418 0.804836 Tc\n0.450495 0.122753 0.245506 Xe\n0.950496 0.877247 0.754493 Xe\n0.574110 0.366729 0.351918 O\n0.309720 0.358482 0.716965 O\n0.074110 0.014811 0.648081 O\n0.574110 0.985190 0.351918 O\n0.809720 0.641518 0.283034 O\n0.074110 0.633271 0.648081 O\n0.290392 0.677996 0.355992 O\n0.790392 0.322004 0.644007 O\n0.758479 0.038371 0.076744 F\n0.114835 0.800388 0.143977 F\n0.258478 0.961629 0.923255 F\n0.118825 0.190706 0.381412 F\n0.614835 0.199612 0.856022 F\n0.417621 0.519209 0.038417 F\n0.614835 0.656411 0.856022 F\n0.114835 0.343590 0.143977 F\n0.917621 0.480791 0.961582 F\n0.618825 0.809294 0.618588 F\n",
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{
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"updated_at": "2022-09-04T14:37:55.906541Z",
"structure_string": "Sr4 S3 O1\n1.0\n5.872171 0.000000 -0.000000\n0.000000 5.872171 -0.000000\n0.000000 0.000000 5.872171\nSr S O\n4 3 1\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.500000 0.000000 S\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Sr4 S3 O1",
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},
{
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"created_at": "2022-09-04T14:38:40.463427Z",
"updated_at": "2022-09-04T14:38:40.463446Z",
"structure_string": "Zn1 S1 O1\n1.0\n2.703573 0.000000 0.000000\n-0.000000 2.703573 0.000000\n-0.000000 0.000000 6.794415\nZn S O\n1 1 1\ndirect\n0.000000 0.000000 0.656668 Zn\n0.000000 0.000000 0.191725 S\n0.000000 0.000000 -0.031058 O\n",
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}
]
}