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"structure_string": "Y6 Cr1 Ge2 S14\n1.0\n6.010402 -0.002360 0.013949\n-0.007770 8.388344 4.789801\n-0.022314 0.046151 9.659270\nY Cr Ge S\n6 1 2 14\ndirect\n0.738008 0.217405 0.634670 Y\n0.738014 0.634667 0.147943 Y\n0.738007 0.147935 0.217415 Y\n0.227516 0.788041 0.359519 Y\n0.227479 0.359536 0.852414 Y\n0.227499 0.852424 0.788032 Y\n0.557155 -0.000001 0.000010 Cr\n0.167015 0.333333 0.333345 Ge\n0.653825 0.666656 0.666656 Ge\n0.494166 0.908758 0.523422 S\n0.006062 0.430594 0.089403 S\n0.006082 0.480011 0.430619 S\n0.006078 0.089393 0.480029 S\n0.027142 0.666675 0.666650 S\n0.541656 0.333334 0.333341 S\n0.319934 0.103084 0.139452 S\n0.791048 0.246269 0.898036 S\n0.791058 0.855726 0.246237 S\n0.494169 0.523425 0.567782 S\n0.319942 0.757463 0.103066 S\n0.319950 0.139438 0.757496 S\n0.791049 0.898030 0.855717 S\n0.494150 0.567800 0.908750 S\n",
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"structure_string": "Sr6 Co4 O13\n1.0\n10.441364 -0.043258 0.000000\n-9.031912 5.239133 0.000000\n-0.000000 -0.000000 5.376224\nSr Co O\n6 4 13\ndirect\n0.500000 0.500000 -0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.179411 0.820588 0.500000 Sr\n0.682377 0.317622 -0.000000 Sr\n0.317622 0.682377 -0.000000 Sr\n0.820588 0.179411 0.500000 Sr\n0.393632 0.606367 0.500000 Co\n0.905397 0.094602 -0.000000 Co\n0.094602 0.905397 -0.000000 Co\n0.606367 0.393632 0.500000 Co\n0.189819 0.810180 -0.000000 O\n0.810180 0.189819 -0.000000 O\n0.300237 0.699762 0.500000 O\n0.832566 0.653940 0.255795 O\n0.346059 0.167433 0.744204 O\n0.167433 0.346059 0.255795 O\n0.167433 0.346059 0.744204 O\n0.346059 0.167433 0.255795 O\n0.832566 0.653940 0.744204 O\n0.699762 0.300237 0.500000 O\n0.653940 0.832566 0.744204 O\n0.653940 0.832566 0.255795 O\n0.000000 0.000000 0.000000 O\n",
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"structure_string": "Sn1 H10 C6 O6\n1.0\n4.876555 -0.044580 1.051379\n0.176154 5.295751 0.871082\n0.153592 -0.258331 8.275980\nSn H C O\n1 10 6 6\ndirect\n0.603698 0.697685 0.697275 Sn\n0.880299 0.032965 0.043654 H\n0.007345 0.850924 0.202065 H\n0.607942 0.515328 0.170246 H\n0.268076 0.603824 0.269531 H\n0.199007 0.140305 0.401620 H\n0.503040 0.070118 0.252629 H\n0.970963 0.343850 0.196190 H\n0.774135 0.136153 0.658696 H\n0.634376 0.295430 0.890874 H\n0.262169 0.351684 0.032954 H\n0.065325 0.995820 0.093709 C\n0.439179 0.469242 0.279394 C\n0.330268 0.206033 0.279277 C\n0.277607 0.884845 0.960909 C\n0.522656 0.525503 0.432828 C\n0.156448 0.234250 0.146428 C\n0.332285 0.550725 0.566066 O\n0.756294 0.017889 0.579227 O\n0.765965 0.382548 0.796966 O\n0.535530 0.902777 0.947067 O\n0.198152 0.768625 0.853263 O\n0.768735 0.573386 0.435362 O\n",
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"formula_reduced": "Ga2Ge4Pb3O14",
"formula_anonymous": "A2B3C4D14",
"energy_above_hull": 1.9635278221739128,
"spacegroup": 150
},
{
"id": "jvasp-119124",
"created_at": "2022-09-04T14:38:51.186375Z",
"updated_at": "2022-09-04T14:38:51.186409Z",
"structure_string": "Y4 Ti2 Nb2 O15\n1.0\n6.325908 0.016264 -3.570057\n-2.084961 5.890121 -3.704334\n0.009822 -0.016264 7.263768\nY Ti Nb O\n4 2 2 15\ndirect\n0.255205 0.503487 0.248283 Y\n0.255205 0.006923 0.751718 Y\n0.257003 0.500368 0.756635 Y\n0.743734 0.500368 0.243365 Y\n0.761910 0.997945 0.236038 Ti\n0.761910 0.525872 0.763963 Ti\n0.760576 0.998090 0.762486 Nb\n0.235603 0.998090 0.237515 Nb\n0.420741 0.914987 0.097712 O\n0.817275 0.914987 0.494246 O\n0.420741 0.323029 0.505755 O\n0.818979 0.318979 0.500000 O\n0.421128 0.921128 0.500000 O\n0.637044 0.635948 0.538402 O\n0.653189 0.653189 -0.000000 O\n0.637044 0.098640 0.001095 O\n0.097546 0.635948 0.998905 O\n0.817275 0.323029 0.902288 O\n0.115453 0.115453 -0.000000 O\n0.380424 0.380424 -0.000000 O\n0.123290 0.623290 0.500000 O\n0.097546 0.098641 0.461598 O\n0.886182 0.886181 -0.000000 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Y",
"Ti",
"Nb",
"O"
],
"chemical_system": "Nb-O-Ti-Y",
"density": 5.382692226868615,
"density_atomic": 0.08499607941951536,
"volume": 270.600716610455,
"volume_molar": 7.085198283413173,
"formula_full": "Y4 Ti2 Nb2 O15",
"formula_reduced": "Y4Ti2Nb2O15",
"formula_anonymous": "A2B2C4D15",
"energy_above_hull": 3.528844772463768,
"spacegroup": 44
}
]
}