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{
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{
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"structure_string": "Ta16 Ni8 C4\n1.0\n0.000000 5.840228 5.840228\n5.840228 0.000000 5.840228\n5.840228 5.840228 -0.000000\nTa Ni C\n16 8 4\ndirect\n0.000000 0.000000 0.000000 Ta\n0.191336 0.191336 0.558664 Ta\n0.558664 0.191336 0.191336 Ta\n0.191336 0.558664 0.558664 Ta\n0.191336 0.558664 0.191336 Ta\n0.558664 0.191336 0.558664 Ta\n0.808666 0.808666 0.441336 Ta\n0.808666 0.441336 0.808666 Ta\n0.558664 0.558664 0.191336 Ta\n0.441335 0.808666 0.441335 Ta\n0.441336 0.808666 0.808666 Ta\n0.808666 0.441335 0.441335 Ta\n0.000000 0.499999 0.000000 Ta\n0.499999 0.000000 0.000000 Ta\n0.000000 0.000000 0.499999 Ta\n0.441335 0.441335 0.808666 Ta\n0.117864 0.794046 0.794046 Ni\n0.794046 0.117864 0.794046 Ni\n0.794046 0.794046 0.117864 Ni\n0.794046 0.794046 0.794046 Ni\n0.882137 0.205954 0.205954 Ni\n0.205954 0.205954 0.882137 Ni\n0.205954 0.205954 0.205954 Ni\n0.205954 0.882137 0.205954 Ni\n0.999998 0.500000 0.500000 C\n0.500000 0.500000 0.500000 C\n0.500000 0.500000 0.999998 C\n0.500000 0.999998 0.500000 C\n",
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{
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"created_at": "2022-09-04T14:38:34.119604Z",
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"structure_string": "Na8 Be4 F16\n1.0\n4.931988 0.000000 0.000000\n-0.000000 6.565522 0.000000\n0.000000 0.000000 10.898307\nNa Be F\n8 4 16\ndirect\n0.514374 0.250000 0.778891 Na\n0.014374 0.750000 0.721110 Na\n0.485626 0.750000 0.221110 Na\n0.985627 0.250000 0.278890 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.925841 0.750000 0.403817 Be\n0.074160 0.250000 0.596183 Be\n0.574160 0.750000 0.903817 Be\n0.425841 0.250000 0.096183 Be\n0.197593 0.250000 0.461426 F\n0.697593 0.750000 0.038574 F\n0.757992 0.250000 0.593158 F\n0.257992 0.750000 0.906843 F\n0.242009 0.750000 0.406843 F\n0.742009 0.250000 0.093158 F\n0.801924 0.943056 0.338234 F\n0.198077 0.056944 0.661766 F\n0.301923 0.056944 0.161766 F\n0.198077 0.443056 0.661766 F\n0.801924 0.556944 0.338234 F\n0.301923 0.443056 0.161766 F\n0.302407 0.250000 0.961426 F\n0.698077 0.943056 0.838235 F\n0.698077 0.556944 0.838235 F\n0.802407 0.750000 0.538574 F\n",
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{
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"created_at": "2022-09-04T14:38:45.914656Z",
"updated_at": "2022-09-04T14:38:45.914685Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.172449 -0.000290 -0.002530\n-0.000380 8.960217 0.006643\n-0.002614 0.000660 9.565736\nLi Mn P O\n4 4 4 16\ndirect\n0.499898 0.499943 0.239346 Li\n0.999883 -0.000057 0.239410 Li\n-0.000112 0.999895 0.739397 Li\n0.499878 0.499897 0.739346 Li\n0.499817 0.833366 0.122621 Mn\n0.499873 0.166679 0.622620 Mn\n0.999869 0.333363 0.122628 Mn\n-0.000170 0.666679 0.622626 Mn\n0.000050 0.666647 0.259223 P\n0.500117 0.166650 0.259219 P\n0.500018 0.833338 0.759222 P\n0.000083 0.333340 0.759227 P\n0.148674 0.527781 0.203165 O\n0.648676 0.027776 0.203127 O\n0.782614 0.838242 0.702999 O\n0.282603 0.338254 0.702898 O\n0.717007 0.661746 0.203454 O\n0.217003 0.161754 0.203557 O\n0.350962 0.972185 0.703097 O\n0.500785 0.833601 0.918475 O\n0.365760 0.689415 0.703611 O\n0.865753 0.189413 0.703679 O\n0.000784 0.666558 0.418478 O\n0.501105 0.166578 0.418473 O\n0.633802 0.310555 0.203020 O\n0.001107 0.333606 0.918480 O\n0.850964 0.472182 0.703148 O\n0.133806 0.810560 0.203093 O\n",
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{
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"structure_string": "Li4 Mn2 V6 O16\n1.0\n5.778700 0.000311 -0.000032\n2.889117 4.892008 -1.668965\n0.000091 0.001266 10.009169\nLi Mn V O\n4 2 6 16\ndirect\n0.320251 0.359536 0.559925 Li\n0.820211 0.359535 0.059925 Li\n0.745697 0.508695 0.751444 Li\n0.245610 0.508695 0.251441 Li\n0.188609 0.622792 0.937137 Mn\n0.688603 0.622791 0.437136 Mn\n0.499341 0.001281 0.010198 V\n0.734438 0.001261 0.245195 V\n0.264373 0.001333 0.245250 V\n0.234308 0.001329 0.745239 V\n0.764312 0.001263 0.745207 V\n-0.000642 0.001281 0.510199 V\n0.120977 0.222210 0.626344 O\n0.338945 0.788252 0.375727 O\n0.838942 0.788301 0.875740 O\n0.872756 0.788303 0.375741 O\n0.372805 0.788254 0.875728 O\n0.620932 0.222232 0.126355 O\n0.156807 0.222212 0.126347 O\n0.620807 0.758407 0.126396 O\n0.388877 0.222240 0.358420 O\n0.888885 0.222238 0.858419 O\n0.892420 0.215209 0.369204 O\n0.392367 0.215209 0.869204 O\n0.605869 0.788265 0.642665 O\n0.120789 0.758407 0.626395 O\n0.656830 0.222233 0.626358 O\n0.105872 0.788265 0.142665 O\n",
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"structure_string": "K8 Rb4 Bi4 Se12\n1.0\n9.863491 0.000000 0.000000\n0.000000 9.863491 0.000000\n-0.000000 -0.000000 9.863491\nK Rb Bi Se\n8 4 4 12\ndirect\n0.178953 0.678953 0.821047 K\n0.678953 0.821047 0.178953 K\n0.821047 0.178953 0.678953 K\n0.321047 0.321047 0.321047 K\n0.685693 0.185693 0.314307 K\n0.185693 0.314307 0.685693 K\n0.314307 0.685693 0.185693 K\n0.814307 0.814307 0.814307 K\n0.928810 0.428810 0.071190 Rb\n0.428810 0.071190 0.928810 Rb\n0.071190 0.928810 0.428810 Rb\n0.571190 0.571190 0.571190 Rb\n0.035814 0.035814 0.035814 Bi\n0.535814 0.464186 0.964186 Bi\n0.964186 0.535814 0.464186 Bi\n0.464186 0.964186 0.535814 Bi\n0.001655 0.773066 0.108013 Se\n0.891987 0.501655 0.726934 Se\n0.273066 0.391987 0.998345 Se\n0.501655 0.726934 0.891987 Se\n0.391987 0.998345 0.273066 Se\n0.773066 0.108013 0.001655 Se\n0.998345 0.273066 0.391987 Se\n0.108013 0.001655 0.773066 Se\n0.726934 0.891987 0.501655 Se\n0.498345 0.226934 0.608013 Se\n0.608013 0.498345 0.226934 Se\n0.226934 0.608013 0.498345 Se\n",
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"id": "jvasp-119160",
"created_at": "2022-09-04T14:38:35.907152Z",
"updated_at": "2022-09-04T14:38:35.907162Z",
"structure_string": "Nb5 V3 S20\n1.0\n8.537149 -0.043933 4.116578\n5.938166 6.133762 4.116578\n-0.052097 -0.021918 10.138527\nNb V S\n5 3 20\ndirect\n0.330459 0.834455 0.862046 Nb\n0.834456 0.330459 0.862046 Nb\n0.166051 0.166051 0.140498 Nb\n0.666308 0.666308 0.141474 Nb\n0.801642 0.801642 0.592115 Nb\n0.304027 0.304027 0.592242 V\n0.694092 0.204089 0.403648 V\n0.204090 0.694092 0.403648 V\n0.979679 0.478210 0.253212 S\n0.310837 0.809767 0.137832 S\n0.809767 0.310837 0.137832 S\n0.959717 0.442069 0.587760 S\n0.686855 0.686854 0.869173 S\n0.442070 0.959717 0.587760 S\n0.478211 0.979679 0.253212 S\n0.189408 0.189408 0.863277 S\n0.521759 0.521759 0.747600 S\n0.616561 0.133099 0.662080 S\n0.883885 0.883884 0.326421 S\n0.378645 0.378645 0.336452 S\n0.046146 0.046146 0.411007 S\n0.133100 0.616561 0.662080 S\n0.036402 0.536494 0.022545 S\n0.536494 0.036402 0.022545 S\n0.462360 0.462360 0.978175 S\n0.961634 0.961633 0.980790 S\n0.019001 0.019000 0.749946 S\n0.546350 0.546350 0.412595 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nb",
"V",
"S"
],
"chemical_system": "Nb-S-V",
"density": 3.905853210391302,
"density_atomic": 0.052326015202566856,
"volume": 535.1066747889195,
"volume_molar": 11.508884704265771,
"formula_full": "Nb5 V3 S20",
"formula_reduced": "Nb5V3S20",
"formula_anonymous": "A3B5C20",
"energy_above_hull": 3.561199985714286,
"spacegroup": 8
},
{
"id": "jvasp-117063",
"created_at": "2022-09-04T14:38:46.035202Z",
"updated_at": "2022-09-04T14:38:46.035220Z",
"structure_string": "Li4 Mn2 V6 O16\n1.0\n5.030797 -0.028690 -2.874912\n-3.318999 9.521115 -0.060554\n-0.026101 0.028898 5.794263\nLi Mn V O\n4 2 6 16\ndirect\n0.122106 0.183137 0.061046 Li\n0.130653 0.695951 0.565298 Li\n0.877896 0.316867 0.438955 Li\n0.869357 0.804055 0.934708 Li\n0.499998 0.250001 0.749998 Mn\n0.499994 0.749990 0.249997 Mn\n-0.012944 -0.002161 0.493547 V\n0.012945 0.502163 0.006452 V\n0.504271 -0.002152 0.493591 V\n0.504289 -0.002160 0.010763 V\n0.495712 0.502162 0.489237 V\n0.495729 0.502155 0.006411 V\n0.262465 0.625014 0.899828 O\n0.737787 0.381792 0.644007 O\n0.737589 0.875008 0.137408 O\n0.737777 0.381784 0.093752 O\n0.737527 0.874983 0.600161 O\n0.262220 0.118214 0.406246 O\n0.262210 0.118206 0.855993 O\n0.264010 0.896079 0.632054 O\n0.711983 0.118214 0.856001 O\n0.725173 0.625014 0.362549 O\n0.735991 0.603924 0.867948 O\n0.744235 0.116378 0.372132 O\n0.274845 0.874983 0.137461 O\n0.255766 0.383625 0.127869 O\n0.262403 0.624989 0.362597 O\n0.288018 0.381785 0.644000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 4.198710793108293,
"density_atomic": 0.10124512126478749,
"volume": 276.5565357640423,
"volume_molar": 5.9480799516751315,
"formula_full": "Li4 Mn2 V6 O16",
"formula_reduced": "Li2MnV3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 3.1812169886699504,
"spacegroup": 166
}
]
}