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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:38:40.270359Z",
"updated_at": "2022-09-04T14:38:40.270379Z",
"structure_string": "Sm8 Al4\n1.0\n5.180500 0.000000 0.000000\n0.000000 6.622157 0.000000\n0.000000 0.000000 9.684291\nSm Al\n8 4\ndirect\n0.250000 0.191248 0.923897 Sm\n0.250000 0.691249 0.576103 Sm\n0.750000 0.808752 0.076103 Sm\n0.750000 0.308752 0.423897 Sm\n0.250000 0.024805 0.292817 Sm\n0.250000 0.524805 0.207183 Sm\n0.750000 0.975196 0.707183 Sm\n0.750000 0.475196 0.792817 Sm\n0.250000 0.209706 0.601392 Al\n0.250000 0.709707 0.898607 Al\n0.750000 0.790294 0.398607 Al\n0.750000 0.290294 0.101392 Al\n",
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{
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"structure_string": "Au8 F40\n1.0\n4.802626 0.000000 0.000000\n0.000000 9.229793 0.000000\n0.000000 0.000000 14.953358\nAu F\n8 40\ndirect\n0.073356 0.130754 0.356651 Au\n0.073356 0.130754 0.143349 Au\n0.573356 0.369245 0.856651 Au\n0.426645 0.630754 0.356651 Au\n0.573356 0.369245 0.643350 Au\n0.926645 0.869245 0.856651 Au\n0.426645 0.630754 0.143349 Au\n0.926645 0.869245 0.643350 Au\n0.260525 0.500843 0.644766 F\n0.739476 0.499157 0.144766 F\n0.239475 0.000843 0.855235 F\n0.239475 0.000843 0.644766 F\n0.739476 0.499157 0.355235 F\n0.260525 0.500843 0.855235 F\n0.760525 0.999157 0.144766 F\n0.905235 0.243930 0.447700 F\n0.594766 0.743930 0.052301 F\n0.760525 0.999157 0.355235 F\n0.094765 0.756070 0.552301 F\n0.594766 0.743930 0.447700 F\n0.405235 0.256070 0.947700 F\n0.905235 0.243930 0.052301 F\n0.405235 0.256070 0.552301 F\n0.094765 0.756070 0.947700 F\n0.252161 0.024010 0.051271 F\n0.742360 0.480043 0.750000 F\n0.752162 0.475990 0.948729 F\n0.247839 0.524010 0.448729 F\n0.747840 0.975990 0.551271 F\n0.747840 0.975990 0.948729 F\n0.247839 0.524010 0.051271 F\n0.752162 0.475990 0.551271 F\n0.252161 0.024010 0.448729 F\n0.383791 0.263551 0.351676 F\n0.883791 0.236448 0.648324 F\n0.257640 0.519956 0.250000 F\n0.116209 0.763551 0.148324 F\n0.616210 0.736448 0.648324 F\n0.116209 0.763551 0.351676 F\n0.883791 0.236448 0.851676 F\n0.383791 0.263551 0.148324 F\n0.897920 0.238575 0.250000 F\n0.397920 0.261425 0.750000 F\n0.602081 0.738575 0.250000 F\n0.102081 0.761425 0.750000 F\n0.242360 0.019956 0.250000 F\n0.616210 0.736448 0.851676 F\n0.757641 0.980043 0.750000 F\n",
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{
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"created_at": "2022-09-04T14:38:39.368931Z",
"updated_at": "2022-09-04T14:38:39.368950Z",
"structure_string": "W4 F24\n1.0\n4.977364 0.000000 0.000000\n-0.000000 8.584384 0.000000\n0.000000 0.000000 9.394203\nW F\n4 24\ndirect\n0.915441 0.750000 0.127508 W\n0.084558 0.250000 0.872492 W\n0.584558 0.750000 0.627508 W\n0.415441 0.250000 0.372492 W\n0.429512 0.596285 0.741213 F\n0.929512 0.403715 0.758786 F\n0.570487 0.096285 0.258787 F\n0.070488 0.903714 0.241213 F\n0.258708 0.403405 0.486307 F\n0.758707 0.596594 0.013693 F\n0.741291 0.903405 0.513693 F\n0.241292 0.096595 0.986307 F\n0.741291 0.596594 0.513693 F\n0.241292 0.403405 0.986307 F\n0.570487 0.403715 0.258787 F\n0.888816 0.750000 0.744126 F\n0.388816 0.250000 0.755873 F\n0.111184 0.250000 0.255873 F\n0.611183 0.750000 0.244127 F\n0.281645 0.750000 0.510508 F\n0.781645 0.250000 0.989492 F\n0.718354 0.250000 0.489492 F\n0.218354 0.750000 0.010508 F\n0.929512 0.096285 0.758786 F\n0.429512 0.903714 0.741213 F\n0.070488 0.596285 0.241213 F\n0.758707 0.903405 0.013693 F\n0.258708 0.096595 0.486307 F\n",
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{
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"updated_at": "2022-09-04T14:38:38.633518Z",
"structure_string": "Nb12 Ge4 Te24\n1.0\n6.540390 0.000000 0.000000\n0.000000 11.705028 0.000000\n0.000000 0.000000 14.225115\nNb Ge Te\n12 4 24\ndirect\n0.696362 0.969115 0.250000 Nb\n0.196362 0.530885 0.250000 Nb\n0.803638 0.469115 0.750000 Nb\n0.303638 0.030885 0.750000 Nb\n0.963695 0.314584 0.250000 Nb\n0.463695 0.185416 0.250000 Nb\n0.536305 0.814585 0.750000 Nb\n0.036305 0.685416 0.750000 Nb\n0.824984 0.167142 0.750000 Nb\n0.324984 0.332859 0.750000 Nb\n0.675016 0.667142 0.250000 Nb\n0.175016 0.832859 0.250000 Nb\n0.074515 0.075207 0.250000 Ge\n0.574515 0.424793 0.250000 Ge\n0.425485 0.575207 0.750000 Ge\n0.925485 0.924793 0.750000 Ge\n0.136163 0.493048 0.620122 Te\n0.636162 0.006952 0.879878 Te\n0.636162 0.006952 0.620122 Te\n0.136163 0.493048 0.879878 Te\n0.863837 0.506952 0.379878 Te\n0.363837 0.993048 0.120122 Te\n0.784930 0.160591 0.383430 Te\n0.284930 0.339409 0.116570 Te\n0.715070 0.660591 0.616570 Te\n0.215070 0.839409 0.883430 Te\n0.215070 0.839409 0.616570 Te\n0.145194 0.180959 0.616809 Te\n0.284930 0.339409 0.383430 Te\n0.784930 0.160591 0.116570 Te\n0.854805 0.819041 0.383191 Te\n0.354806 0.680959 0.116809 Te\n0.645194 0.319041 0.616809 Te\n0.145194 0.180959 0.883190 Te\n0.863837 0.506952 0.120122 Te\n0.645194 0.319041 0.883190 Te\n0.354806 0.680959 0.383191 Te\n0.854805 0.819041 0.116809 Te\n0.715070 0.660591 0.883430 Te\n0.363837 0.993048 0.379878 Te\n",
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{
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{
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"created_at": "2022-09-04T14:38:37.024117Z",
"updated_at": "2022-09-04T14:38:37.024151Z",
"structure_string": "Li4 V4 Ni4 O16\n1.0\n4.839407 0.000004 -0.000124\n-0.000005 5.940874 -0.000000\n0.000262 -0.000000 10.161987\nLi V Ni O\n4 4 4 16\ndirect\n1.000000 -0.000001 0.000001 Li\n0.500000 -0.000000 0.500000 Li\n1.000001 0.500000 0.000001 Li\n0.500001 0.500000 0.500001 Li\n0.428804 0.249999 0.094690 V\n0.071198 0.250000 0.594691 V\n0.928803 0.749999 0.405311 V\n0.571197 0.749999 0.905310 V\n0.003664 0.750000 0.734040 Ni\n0.996339 0.249999 0.265961 Ni\n0.496337 0.749999 0.234040 Ni\n0.503664 0.250000 0.765961 Ni\n0.772248 0.515047 0.331304 O\n0.727754 0.515047 0.831304 O\n0.227753 0.484951 0.668697 O\n0.272247 0.484950 0.168697 O\n0.227753 0.015048 0.668697 O\n0.272247 0.015048 0.168697 O\n0.213829 0.749999 0.905321 O\n0.293950 0.250000 0.937174 O\n0.713830 0.249999 0.594681 O\n0.786170 0.249999 0.094680 O\n0.706051 0.749999 0.062828 O\n0.793951 0.749999 0.562828 O\n0.772248 0.984951 0.331304 O\n0.206051 0.250000 0.437173 O\n0.286172 0.749999 0.405320 O\n0.727754 0.984951 0.831304 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-V",
"density": 4.105272401126392,
"density_atomic": 0.09583781555094698,
"volume": 292.16024842631475,
"volume_molar": 6.2836790732137,
"formula_full": "Li4 V4 Ni4 O16",
"formula_reduced": "LiVNiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.274232942857143,
"spacegroup": 62
}
]
}