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{
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"formula_full": "Zn4 H48 C12 S16 N24 O16",
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{
"id": "mp-1214983",
"created_at": "2022-09-04T14:39:40.177253Z",
"structure_string": "Ba2 C8 O20\n1.0\n3.446756 7.793546 0.000000\n-3.446756 7.793546 0.000000\n0.000000 7.385298 11.175227\nBa C O\n2 8 20\ndirect\n0.899902 0.100098 0.250000 Ba\n0.100098 0.899902 0.750000 Ba\n0.363830 0.739022 0.023839 C\n0.636170 0.260978 0.976161 C\n0.260978 0.636170 0.476161 C\n0.739022 0.363830 0.523839 C\n0.671436 0.865268 0.598065 C\n0.328564 0.134732 0.401935 C\n0.134732 0.328564 0.901935 C\n0.865268 0.671436 0.098065 C\n0.369052 0.710831 0.117869 O\n0.630948 0.289169 0.882131 O\n0.289169 0.630948 0.382131 O\n0.710831 0.369052 0.617869 O\n0.641407 0.232667 0.070109 O\n0.358593 0.767333 0.929891 O\n0.767333 0.358593 0.429891 O\n0.232667 0.641407 0.570109 O\n0.189099 0.128561 0.210659 O\n0.810901 0.871439 0.789341 O\n0.871439 0.810901 0.289341 O\n0.128561 0.189099 0.710659 O\n0.725830 0.985304 0.524943 O\n0.274170 0.014696 0.475057 O\n0.014696 0.274170 0.975057 O\n0.985304 0.725830 0.024943 O\n0.383395 0.254570 0.332682 O\n0.616605 0.745430 0.667318 O\n0.745430 0.616605 0.167318 O\n0.254570 0.383395 0.832682 O\n",
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{
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{
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{
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"updated_at": "2021-11-28T01:37:23.168000Z",
"spacegroup": 30
},
{
"id": "mp-1182578",
"created_at": "2022-09-04T14:41:07.115555Z",
"structure_string": "K16 H16 S16 O64\n1.0\n9.428844 0.000000 0.000000\n0.000000 10.592564 0.000000\n0.000000 0.000000 18.967616\nK H S O\n16 16 16 64\ndirect\n0.864474 0.125210 0.386590 K\n0.364474 0.374790 0.613410 K\n0.135526 0.625210 0.113410 K\n0.635526 0.874790 0.886590 K\n0.135526 0.874790 0.613410 K\n0.635526 0.625210 0.386590 K\n0.864474 0.374790 0.886590 K\n0.364474 0.125210 0.113410 K\n0.341985 0.318794 0.379460 K\n0.841985 0.181206 0.620540 K\n0.658015 0.818794 0.120540 K\n0.158015 0.681206 0.879460 K\n0.658015 0.681206 0.620540 K\n0.158015 0.818794 0.379460 K\n0.341985 0.181206 0.879460 K\n0.841985 0.318794 0.120540 K\n0.882650 0.662547 0.975935 H\n0.382650 0.837453 0.024065 H\n0.117350 0.162547 0.524065 H\n0.617350 0.337453 0.475935 H\n0.117350 0.337453 0.024065 H\n0.617350 0.162547 0.975935 H\n0.882650 0.837453 0.475935 H\n0.382650 0.662547 0.524065 H\n0.246968 0.052234 0.272343 H\n0.746968 0.447766 0.727657 H\n0.753032 0.552234 0.227657 H\n0.253032 0.947766 0.772343 H\n0.753032 0.947766 0.727657 H\n0.253032 0.552234 0.272343 H\n0.246968 0.447766 0.772343 H\n0.746968 0.052234 0.227657 H\n0.965942 0.614309 0.525380 S\n0.465942 0.885691 0.474620 S\n0.034058 0.114309 0.974620 S\n0.534058 0.385691 0.025380 S\n0.034058 0.385691 0.474620 S\n0.534058 0.114309 0.525380 S\n0.965942 0.885691 0.025380 S\n0.465942 0.614309 0.974620 S\n0.475986 0.011611 0.287591 S\n0.975986 0.488389 0.712409 S\n0.524014 0.511611 0.212409 S\n0.024014 0.988389 0.787591 S\n0.524014 0.988389 0.712409 S\n0.024014 0.511611 0.287591 S\n0.475986 0.488389 0.787591 S\n0.975986 0.011611 0.212409 S\n0.831375 0.650237 0.490024 O\n0.331375 0.849763 0.509976 O\n0.168625 0.150237 0.009976 O\n0.668625 0.349763 0.990024 O\n0.168625 0.349763 0.509976 O\n0.668625 0.150237 0.490024 O\n0.831375 0.849763 0.990024 O\n0.331375 0.650237 0.009976 O\n0.914837 0.303058 0.496358 O\n0.414837 0.196942 0.503642 O\n0.085163 0.803058 0.003642 O\n0.585163 0.696942 0.996358 O\n0.085163 0.696942 0.503642 O\n0.585163 0.803058 0.496358 O\n0.914837 0.196942 0.996358 O\n0.414837 0.303058 0.003642 O\n0.618316 0.445873 0.554987 O\n0.118316 0.054127 0.445013 O\n0.381684 0.945873 0.945013 O\n0.881684 0.554127 0.054987 O\n0.381684 0.554127 0.445013 O\n0.881684 0.945873 0.554987 O\n0.618316 0.054127 0.054987 O\n0.118316 0.445873 0.945013 O\n0.630752 0.429410 0.481566 O\n0.130752 0.070590 0.518434 O\n0.369248 0.929410 0.018434 O\n0.869248 0.570590 0.981566 O\n0.369248 0.570590 0.518434 O\n0.869248 0.929410 0.481566 O\n0.630752 0.070590 0.981566 O\n0.130752 0.429410 0.018434 O\n0.559612 0.000498 0.221628 O\n0.059612 0.499502 0.778372 O\n0.440388 0.500498 0.278372 O\n0.940388 0.999502 0.721628 O\n0.440388 0.999502 0.778372 O\n0.940388 0.500498 0.221628 O\n0.559612 0.499502 0.721628 O\n0.059612 0.000498 0.278372 O\n0.338907 0.097745 0.265118 O\n0.838907 0.402255 0.734882 O\n0.661093 0.597745 0.234882 O\n0.161093 0.902255 0.765118 O\n0.661093 0.902255 0.734882 O\n0.161093 0.597745 0.265118 O\n0.338907 0.402255 0.765118 O\n0.838907 0.097745 0.234882 O\n0.416864 0.891285 0.311440 O\n0.916864 0.608715 0.688560 O\n0.583136 0.391285 0.188560 O\n0.083136 0.108715 0.811440 O\n0.583136 0.108715 0.688560 O\n0.083136 0.391285 0.311440 O\n0.416864 0.608715 0.811440 O\n0.916864 0.891285 0.188560 O\n0.549574 0.086140 0.340741 O\n0.049574 0.413860 0.659259 O\n0.450426 0.586140 0.159259 O\n0.950426 0.913860 0.840741 O\n0.450426 0.913860 0.659259 O\n0.950426 0.586140 0.340741 O\n0.549574 0.413860 0.840741 O\n0.049574 0.086140 0.159259 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
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"S",
"O"
],
"chemical_system": "H-K-O-S",
"density": 1.9097412201626183,
"density_atomic": 0.0591215384729538,
"volume": 1894.4026642885212,
"volume_molar": 10.186035268271874,
"formula_full": "K16 H16 S16 O64",
"formula_reduced": "KHSO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:35:15.988000Z",
"spacegroup": 61
}
]
}