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{
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"updated_at": "2022-09-04T14:37:59.102978Z",
"structure_string": "Cr1 Si1 H12 O6 F6\n1.0\n6.279703 -0.019343 -0.021728\n-0.670556 6.243828 -0.021728\n-0.670556 -0.744118 6.199366\nCr Si H O F\n1 1 12 6 6\ndirect\n0.000000 0.000000 0.000000 Cr\n0.499999 0.500000 0.500000 Si\n0.422603 0.192834 0.062127 H\n0.821592 0.324845 0.225159 H\n0.937871 0.577397 0.807166 H\n0.807165 0.937873 0.577396 H\n0.774840 0.178408 0.675155 H\n0.675154 0.774842 0.178407 H\n0.324844 0.225159 0.821593 H\n0.225158 0.821593 0.324845 H\n0.577395 0.807167 0.937873 H\n0.062127 0.422604 0.192834 H\n0.178407 0.675155 0.774841 H\n0.192833 0.062128 0.422604 H\n0.938510 0.314401 0.133441 O\n0.061489 0.685599 0.866559 O\n0.133440 0.938511 0.314400 O\n0.314400 0.133441 0.938511 O\n0.685599 0.866560 0.061489 O\n0.866558 0.061490 0.685599 O\n0.292775 0.328890 0.569410 F\n0.707223 0.671111 0.430590 F\n0.671109 0.430591 0.707224 F\n0.569409 0.292776 0.328890 F\n0.430590 0.707224 0.671110 F\n0.328889 0.569410 0.292776 F\n",
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{
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"structure_string": "Sr2 Zn1 Cu2 S2 O2\n1.0\n3.933326 -0.000000 -0.867737\n-0.191433 3.928664 -0.867737\n-0.004211 -0.004420 9.329369\nSr Zn Cu S O\n2 1 2 2 2\ndirect\n0.592247 0.592245 0.184491 Sr\n0.407755 0.407754 0.815509 Sr\n0.000000 0.000000 0.000000 Zn\n0.750001 0.250000 0.500000 Cu\n0.250001 0.749999 0.500000 Cu\n0.827658 0.827656 0.655313 S\n0.172344 0.172343 0.344686 S\n0.500001 -0.000000 -0.000000 O\n0.000000 0.499999 -0.000000 O\n",
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{
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"structure_string": "Na8 Al6 Ge6 Br2 O24\n1.0\n9.155203 -0.000000 -0.000000\n0.000000 9.155203 -0.000000\n0.000000 0.000000 9.155203\nNa Al Ge Br O\n8 6 6 2 24\ndirect\n0.178685 0.821314 0.821314 Na\n0.321315 0.678685 0.321315 Na\n0.178685 0.178685 0.178685 Na\n0.321315 0.321315 0.678685 Na\n0.678685 0.321315 0.321315 Na\n0.821314 0.821314 0.178685 Na\n0.678685 0.678685 0.678685 Na\n0.821314 0.178685 0.821314 Na\n0.750000 0.000000 0.500000 Al\n0.500000 0.750000 0.000000 Al\n0.500000 0.250000 0.000000 Al\n0.000000 0.500000 0.750000 Al\n0.000000 0.500000 0.250000 Al\n0.250000 0.000000 0.500000 Al\n0.500000 0.000000 0.750000 Ge\n0.000000 0.750000 0.500000 Ge\n0.000000 0.250000 0.500000 Ge\n0.750000 0.500000 0.000000 Ge\n0.500000 0.000000 0.250000 Ge\n0.250000 0.500000 0.000000 Ge\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.573277 0.856081 0.143853 O\n0.356146 0.643918 0.073277 O\n0.073277 0.643853 0.356081 O\n0.143853 0.426723 0.143919 O\n0.856146 0.573277 0.143919 O\n0.073277 0.356146 0.643918 O\n0.926722 0.643853 0.643918 O\n0.356081 0.073277 0.643853 O\n0.856146 0.426723 0.856081 O\n0.426723 0.856081 0.856146 O\n0.143919 0.856146 0.573277 O\n0.143919 0.143853 0.426723 O\n0.643853 0.356081 0.073277 O\n0.926722 0.356146 0.356081 O\n0.143853 0.573277 0.856081 O\n0.426723 0.143919 0.143853 O\n0.356081 0.926722 0.356146 O\n0.643853 0.643918 0.926722 O\n0.356146 0.356081 0.926722 O\n0.643918 0.926722 0.643853 O\n0.856081 0.856146 0.426723 O\n0.573277 0.143919 0.856146 O\n0.643918 0.073277 0.356146 O\n0.856081 0.143853 0.573277 O\n",
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"created_at": "2022-09-04T14:37:38.293151Z",
"updated_at": "2022-09-04T14:37:38.293177Z",
"structure_string": "Na1 Ga1 H8 N2 F6\n1.0\n-0.000000 -4.267926 4.267926\n-4.267926 4.267926 -0.000000\n-0.000000 -4.267926 -4.267926\nNa Ga H N F\n1 1 8 2 6\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.459242 0.639496 0.819748 H\n0.180253 0.360505 0.819748 H\n0.180253 0.360505 0.540758 H\n0.180253 0.639496 0.819748 H\n0.819748 0.639496 0.180253 H\n0.819748 0.360505 0.180253 H\n0.540758 0.360505 0.180253 H\n0.819748 0.639496 0.459242 H\n0.750001 0.500000 0.250000 N\n0.250000 0.500000 0.750001 N\n0.774569 0.549138 0.774569 F\n0.225431 0.000000 0.225431 F\n0.225431 0.450863 0.225431 F\n0.774569 0.000000 0.225431 F\n0.225431 0.000000 0.774569 F\n0.774570 0.000000 0.774570 F\n",
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"structure_string": "K2 Na2 Pr2 Ta2 O10\n1.0\n5.792268 0.000000 0.000000\n0.000000 5.792268 0.000000\n-0.000000 0.000000 8.289053\nK Na Pr Ta O\n2 2 2 2 10\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.241299 Na\n0.000000 0.500000 0.758701 Na\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.500000 0.255320 Ta\n0.500000 0.000000 0.744680 Ta\n0.269905 0.230095 0.674048 O\n0.730095 0.769905 0.674048 O\n0.269905 0.769905 0.674048 O\n0.230095 0.730095 0.325951 O\n0.000000 0.500000 0.031184 O\n0.230095 0.269905 0.325951 O\n0.769905 0.269905 0.325951 O\n0.730095 0.230095 0.674048 O\n0.769905 0.730095 0.325951 O\n0.500000 0.000000 0.968816 O\n",
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{
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"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.404920 -0.000000 0.000000\n-1.702461 2.948745 -0.000005\n0.000000 -0.000065 38.530552\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333354 0.666708 0.706250 Te\n0.666646 0.333291 0.045206 Te\n0.666649 0.333296 0.142839 Te\n0.333351 0.666704 0.608569 Te\n0.666689 0.333376 0.281815 Mo\n0.333314 0.666625 0.093945 W\n0.333311 0.666621 0.469654 W\n0.666688 0.333375 0.657496 W\n0.333354 0.666708 0.324563 Se\n0.333351 0.666705 0.239093 Se\n0.666642 0.333283 0.430581 S\n0.666645 0.333288 0.508738 S\n",
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"created_at": "2022-09-04T14:37:27.011877Z",
"updated_at": "2022-09-04T14:37:27.011907Z",
"structure_string": "Li4 V2 Si1 Ge1 O10\n1.0\n6.470329 0.000000 0.000000\n0.000000 6.470329 -0.000000\n0.000000 -0.000000 4.503731\nLi V Si Ge O\n4 2 1 1 10\ndirect\n0.755521 0.755521 0.000000 Li\n0.755521 0.244479 0.000000 Li\n0.244479 0.755521 0.000000 Li\n0.244479 0.244479 0.000000 Li\n0.000000 0.500000 0.592392 V\n0.500000 0.000000 0.407608 V\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Ge\n0.500000 0.283662 0.258640 O\n0.500000 0.716338 0.258640 O\n0.283662 0.500000 0.741360 O\n0.204971 0.000000 0.281582 O\n0.795029 0.000000 0.281582 O\n0.000000 0.204971 0.718418 O\n0.000000 0.500000 0.223904 O\n0.500000 0.000000 0.776096 O\n0.000000 0.795029 0.718418 O\n0.716338 0.500000 0.741360 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Li",
"V",
"Si",
"Ge",
"O"
],
"chemical_system": "Ge-Li-O-Si-V",
"density": 3.4379255477493817,
"density_atomic": 0.09546569400956006,
"volume": 188.54940705922544,
"volume_molar": 6.308172608473296,
"formula_full": "Li4 V2 Si1 Ge1 O10",
"formula_reduced": "Li4V2SiGeO10",
"formula_anonymous": "ABC2D4E10",
"energy_above_hull": 2.6244993305555555,
"spacegroup": 115
}
]
}