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{
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{
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"updated_at": "2022-09-04T14:38:06.774948Z",
"structure_string": "Er6 Cu2 Si2 S14\n1.0\n4.890794 -8.471103 0.000000\n4.890794 8.471103 -0.000000\n-0.000000 0.000000 5.684697\nEr Cu Si S\n6 2 2 14\ndirect\n0.773747 0.131839 0.744844 Er\n0.641908 0.773747 0.244844 Er\n0.226252 0.868160 0.244844 Er\n0.131839 0.358091 0.244844 Er\n0.358091 0.226252 0.744844 Er\n0.868160 0.641908 0.744844 Er\n0.000000 0.000000 0.192114 Cu\n0.000000 0.000000 0.692114 Cu\n0.333333 0.666667 0.831921 Si\n0.666667 0.333333 0.331921 Si\n0.477101 0.896615 0.984070 S\n0.837215 0.098715 0.211989 S\n0.261499 0.162785 0.211989 S\n0.738500 0.837214 0.711989 S\n0.419513 0.522898 0.984070 S\n0.162785 0.901284 0.711989 S\n0.098715 0.261499 0.711989 S\n0.103384 0.580486 0.984070 S\n0.522898 0.103384 0.484070 S\n0.580486 0.477101 0.484070 S\n0.333333 0.666667 0.459834 S\n0.896615 0.419513 0.484070 S\n0.901284 0.738500 0.211989 S\n0.666667 0.333333 0.959835 S\n",
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{
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"structure_string": "Fe8 O14 F2\n1.0\n-4.303336 4.303336 5.734500\n0.064390 4.363306 -2.864091\n-4.363306 -0.064390 -2.864091\nFe O F\n8 14 2\ndirect\n0.619688 0.889724 0.871212 Fe\n0.880314 0.628789 0.610277 Fe\n0.500001 0.500000 0.500000 Fe\n0.250001 0.772442 0.727559 Fe\n0.750001 0.227559 0.272442 Fe\n0.119687 0.371212 0.389724 Fe\n0.380313 0.110277 0.128789 Fe\n0.000000 0.000000 0.000000 Fe\n0.000152 0.696428 0.304826 O\n-0.000151 0.303572 0.695174 O\n0.500152 0.804827 0.196428 O\n0.250000 0.059325 0.440675 O\n0.776755 0.024837 0.030831 O\n0.528087 0.274459 0.278208 O\n0.028087 0.778208 0.774459 O\n0.471915 0.725542 0.721792 O\n0.971915 0.221792 0.225542 O\n0.723246 0.469170 0.475163 O\n0.223246 0.975163 0.969170 O\n0.750001 0.940675 0.559326 O\n0.499849 0.195174 0.803573 O\n0.276755 0.530831 0.524837 O\n0.750001 0.549839 0.950162 F\n0.250000 0.450162 0.049839 F\n",
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{
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"structure_string": "Au4 Se4 Cl4 O12\n1.0\n4.189923 0.005270 0.117821\n0.390869 9.677312 1.665637\n0.092445 0.058945 10.675036\nAu Se Cl O\n4 4 4 12\ndirect\n0.006982 0.577249 0.189501 Au\n0.000000 0.000000 0.000000 Au\n0.993016 0.422751 0.810500 Au\n-0.000001 -0.000000 0.500000 Au\n0.694518 0.862237 0.275483 Se\n0.226910 0.714395 0.898792 Se\n0.773089 0.285604 0.101209 Se\n0.305481 0.137763 0.724518 Se\n0.276940 0.199312 0.433340 Cl\n0.723058 0.800687 0.566660 Cl\n0.346564 0.501422 0.649125 Cl\n0.653434 0.498577 0.350876 Cl\n0.374591 0.049679 0.878243 O\n0.625408 0.950321 0.121758 O\n0.653482 0.354610 0.948122 O\n0.035898 0.759349 0.249019 O\n0.087336 0.169872 0.070798 O\n0.070079 0.395848 0.129301 O\n0.912662 0.830127 0.929203 O\n0.346516 0.645389 0.051879 O\n0.964101 0.240650 0.750982 O\n0.918522 0.993740 0.317242 O\n0.929919 0.604152 0.870700 O\n0.081477 0.006259 0.682759 O\n",
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{
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"created_at": "2022-09-04T14:38:12.629855Z",
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"structure_string": "Li4 V2 Si2 C2 O14\n1.0\n0.000000 5.009857 0.013137\n6.297722 0.000000 0.000000\n0.000000 -0.445989 -8.426669\nLi V Si C O\n4 2 2 2 14\ndirect\n0.754092 0.487081 0.219852 Li\n0.754092 0.012919 0.219852 Li\n0.245908 0.512919 0.780147 Li\n0.245908 0.987080 0.780147 Li\n0.189991 0.250000 0.341635 V\n0.810009 0.750000 0.658365 V\n0.300454 0.750000 0.422009 Si\n0.699546 0.250000 0.577991 Si\n0.265197 0.250000 0.049624 C\n0.734803 0.750000 0.950376 C\n0.534531 0.750000 0.842479 O\n0.801524 0.040872 0.678880 O\n0.801524 0.459128 0.678880 O\n0.170211 0.750000 0.597321 O\n0.372058 0.250000 0.549434 O\n0.627942 0.750000 0.450566 O\n0.029216 0.250000 0.109670 O\n0.198476 0.540871 0.321119 O\n0.198476 0.959128 0.321119 O\n0.465470 0.250000 0.157521 O\n0.970785 0.750000 0.890329 O\n0.702167 0.750000 0.097710 O\n0.829790 0.250000 0.402678 O\n0.297833 0.250000 0.902290 O\n",
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{
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"structure_string": "Sn4 P4 O12 F4\n1.0\n4.690486 0.054851 0.000000\n-0.944712 6.079343 0.000000\n0.000000 0.000000 12.554218\nSn P O F\n4 4 12 4\ndirect\n0.963468 0.731334 0.374299 Sn\n0.036533 0.268665 0.625701 Sn\n0.963468 0.231334 0.125701 Sn\n0.036533 0.768665 0.874299 Sn\n0.603647 0.163821 0.851854 P\n0.396354 0.336179 0.351853 P\n0.396354 0.836179 0.148147 P\n0.603647 0.663820 0.648147 P\n0.237562 0.477533 0.425149 O\n0.794823 0.802277 0.727658 O\n0.762439 0.522467 0.574851 O\n0.794823 0.302278 0.772343 O\n0.323680 0.046368 0.803914 O\n0.676321 0.453632 0.303914 O\n0.205178 0.197722 0.272343 O\n0.205178 0.697722 0.227658 O\n0.762439 0.022467 0.925149 O\n0.237562 0.977532 0.074851 O\n0.323680 0.546368 0.696087 O\n0.676321 0.953632 0.196086 O\n0.496278 0.156421 0.429724 F\n0.503723 0.843578 0.570277 F\n0.503723 0.343579 0.929724 F\n0.496278 0.656421 0.070276 F\n",
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"structure_string": "Li4 V4 F16\n1.0\n4.593774 0.000000 0.000000\n-0.000000 5.638171 0.000000\n0.000000 0.000000 10.063907\nLi V F\n4 4 16\ndirect\n0.000000 0.809653 0.250000 Li\n0.000000 0.190347 0.750000 Li\n0.500000 0.309653 0.250000 Li\n0.500000 0.690347 0.750000 Li\n0.000000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.768676 0.766375 0.421796 F\n0.768676 0.233625 0.921796 F\n0.731323 0.733625 0.921796 F\n0.731323 0.266375 0.421796 F\n0.722961 0.982737 0.659249 F\n0.722961 0.017263 0.159249 F\n0.277038 0.982737 0.840751 F\n0.231323 0.233625 0.578204 F\n0.268676 0.733625 0.578204 F\n0.268676 0.266375 0.078204 F\n0.777038 0.517263 0.159249 F\n0.231323 0.766375 0.078204 F\n0.222961 0.482737 0.840751 F\n0.222961 0.517263 0.340751 F\n0.277038 0.017263 0.340751 F\n0.777038 0.482737 0.659249 F\n",
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"volume": 491.7503381551154,
"volume_molar": 12.3391239797821,
"formula_full": "Tb6 Cu2 Ge2 S14",
"formula_reduced": "Tb3CuGeS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.6909026333333337,
"spacegroup": 173
},
{
"id": "jvasp-45244",
"created_at": "2022-09-04T14:38:06.297304Z",
"updated_at": "2022-09-04T14:38:06.297333Z",
"structure_string": "Li7 Mn5 O12\n1.0\n4.973055 0.141711 -0.099452\n2.298305 4.412386 0.099452\n-0.633622 1.011683 9.402109\nLi Mn O\n7 5 12\ndirect\n0.255123 0.255121 0.750000 Li\n0.170820 0.658210 0.510767 Li\n0.325065 0.846370 0.989404 Li\n0.658211 0.170818 0.989233 Li\n0.846372 0.325063 0.510597 Li\n0.744127 0.744126 0.250000 Li\n0.922828 0.922826 0.750000 Li\n0.416411 0.416410 0.250000 Mn\n0.510689 0.002753 0.508217 Mn\n0.579496 0.579494 0.750000 Mn\n0.072291 0.072290 0.250000 Mn\n0.002755 0.510688 0.991783 Mn\n0.771996 0.055051 0.370188 O\n0.940609 0.248573 0.872730 O\n0.248575 0.940608 0.627270 O\n0.154268 0.339946 0.373766 O\n0.339946 0.154268 0.126234 O\n0.299119 0.547321 0.871492 O\n0.547323 0.299118 0.628508 O\n0.427982 0.720907 0.360919 O\n0.720908 0.427981 0.139081 O\n0.648966 0.841094 0.880941 O\n0.841096 0.648964 0.619059 O\n0.055052 0.771995 0.129812 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.230954037635188,
"density_atomic": 0.11867673042708622,
"volume": 202.2300404942935,
"volume_molar": 5.074407373988064,
"formula_full": "Li7 Mn5 O12",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy_above_hull": 2.8363507586206897,
"spacegroup": 5
}
]
}