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{
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"created_at": "2022-09-04T14:38:34.363031Z",
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{
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{
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"structure_string": "Th2 Mn2 Se6\n1.0\n4.047230 0.000000 0.000000\n-2.023615 6.340571 -0.000000\n0.000000 -0.000000 9.354454\nTh Mn Se\n2 2 6\ndirect\n0.249616 0.499234 0.250000 Th\n0.750382 0.500766 0.750000 Th\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.080508 0.161018 0.750000 Se\n0.919490 0.838982 0.250000 Se\n0.357368 0.714739 0.942294 Se\n0.642630 0.285261 0.057706 Se\n0.642630 0.285261 0.442294 Se\n0.357368 0.714739 0.557706 Se\n",
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{
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"updated_at": "2022-09-04T14:38:34.370834Z",
"structure_string": "Zn8 Se8 O24\n1.0\n6.261640 -0.000000 0.000000\n-0.000000 7.175826 0.000000\n0.000000 0.000000 12.139121\nZn Se O\n8 8 24\ndirect\n0.863043 0.393070 0.595069 Zn\n0.363043 0.606931 0.904931 Zn\n0.636957 0.893070 0.404931 Zn\n0.136957 0.106931 0.095069 Zn\n0.136957 0.606931 0.404931 Zn\n0.636957 0.393070 0.095069 Zn\n0.363043 0.106931 0.595069 Zn\n0.863043 0.893070 0.904931 Zn\n0.888778 0.450176 0.855554 Se\n0.388778 0.549825 0.644446 Se\n0.111222 0.049824 0.355554 Se\n0.611222 0.950176 0.144446 Se\n0.611222 0.450176 0.355554 Se\n0.388778 0.049824 0.855554 Se\n0.888778 0.950176 0.644446 Se\n0.111222 0.549825 0.144446 Se\n0.345673 0.539064 0.067602 O\n0.703419 0.038157 0.267348 O\n0.203419 0.961844 0.232652 O\n0.203419 0.461844 0.267348 O\n0.703419 0.538157 0.232652 O\n0.296581 0.961844 0.732652 O\n0.796581 0.038157 0.767348 O\n0.654327 0.960937 0.567602 O\n0.154327 0.039064 0.932398 O\n0.845673 0.460937 0.432398 O\n0.345673 0.039064 0.432398 O\n0.982922 0.849562 0.408533 O\n0.154327 0.539064 0.567602 O\n0.654327 0.460937 0.932398 O\n0.017078 0.150438 0.591467 O\n0.517078 0.849562 0.908533 O\n0.482922 0.650439 0.408533 O\n0.982922 0.349562 0.091467 O\n0.296581 0.461844 0.767348 O\n0.482922 0.150438 0.091467 O\n0.517078 0.349562 0.591467 O\n0.017078 0.650439 0.908533 O\n0.845673 0.960937 0.067602 O\n0.796581 0.538157 0.732652 O\n",
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{
"id": "jvasp-57278",
"created_at": "2022-09-04T14:38:34.376000Z",
"updated_at": "2022-09-04T14:38:34.376011Z",
"structure_string": "Ta4 Ni6 S16\n1.0\n3.347752 0.000000 0.000000\n0.000000 10.137473 0.000000\n0.000000 0.000000 14.200292\nTa Ni S\n4 6 16\ndirect\n0.500000 0.201918 0.119115 Ta\n0.500000 0.701918 0.380885 Ta\n0.500000 0.298082 0.619114 Ta\n0.500000 0.798082 0.880885 Ta\n0.000000 0.500000 0.500000 Ni\n0.000000 0.869115 0.274705 Ni\n0.000000 0.130884 0.725295 Ni\n0.000000 0.630884 0.774705 Ni\n0.000000 0.369115 0.225295 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.280335 0.491795 S\n0.000000 0.780334 0.008205 S\n0.500000 0.941498 0.368721 S\n0.000000 0.027079 0.154988 S\n0.500000 0.058502 0.631279 S\n0.500000 0.441498 0.131279 S\n0.500000 0.558502 0.868721 S\n0.500000 0.753735 0.713685 S\n0.000000 0.719665 0.508205 S\n0.500000 0.246265 0.286315 S\n0.000000 0.527078 0.345012 S\n0.500000 0.253735 0.786315 S\n0.500000 0.746265 0.213685 S\n0.000000 0.972921 0.845012 S\n0.000000 0.219665 0.991795 S\n0.000000 0.472921 0.654988 S\n",
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{
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"created_at": "2022-09-04T14:38:34.377867Z",
"updated_at": "2022-09-04T14:38:34.377894Z",
"structure_string": "Nb4 O4 F12\n1.0\n0.000016 5.467172 -0.000068\n9.476446 0.000027 -0.000005\n0.000003 -0.000045 -5.467159\nNb O F\n4 4 12\ndirect\n0.552755 0.500826 0.078605 Nb\n0.078633 0.250828 0.447277 Nb\n0.921369 0.750827 0.552724 Nb\n0.447240 0.000823 0.921397 Nb\n0.287701 0.595488 0.032454 O\n0.967475 0.845471 0.287641 O\n0.032524 0.345472 0.712358 O\n0.712295 0.095483 0.967549 O\n0.103762 0.873298 0.783277 F\n0.602140 0.855959 0.679875 F\n0.177038 0.615728 0.531679 F\n0.320170 0.105959 0.602130 F\n0.679832 0.605961 0.397868 F\n0.468254 0.865736 0.177081 F\n0.397859 0.355960 0.320123 F\n0.896238 0.373299 0.216721 F\n0.531746 0.365737 0.822921 F\n0.216650 0.123289 0.103752 F\n0.822966 0.115731 0.468321 F\n0.783344 0.623288 0.896245 F\n",
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{
"id": "jvasp-20860",
"created_at": "2022-09-04T14:38:34.378161Z",
"updated_at": "2022-09-04T14:38:34.378190Z",
"structure_string": "Li20 Zn8 O18\n1.0\n9.745060 0.000000 0.000000\n0.000000 9.745060 0.000000\n-0.000000 0.000000 4.649497\nLi Zn O\n20 8 18\ndirect\n0.143717 0.687442 0.787371 Li\n0.356283 0.812558 0.712630 Li\n0.643717 0.187442 0.712630 Li\n0.000000 0.500000 0.323769 Li\n0.000000 0.500000 0.823769 Li\n0.500000 0.000000 0.176232 Li\n0.500000 0.000000 0.676232 Li\n0.187442 0.643717 0.287371 Li\n0.143717 0.312558 0.787371 Li\n0.812558 0.356283 0.287371 Li\n0.856283 0.687442 0.787371 Li\n0.687442 0.856283 0.212629 Li\n0.312558 0.856283 0.212629 Li\n0.356283 0.187442 0.712630 Li\n0.643717 0.812558 0.712630 Li\n0.687442 0.143717 0.212629 Li\n0.187442 0.356283 0.287371 Li\n0.812558 0.643717 0.287371 Li\n0.856283 0.312558 0.787371 Li\n0.312558 0.143717 0.212629 Li\n0.662828 0.500000 0.767615 Zn\n0.000000 0.837172 0.267615 Zn\n0.337172 0.500000 0.767615 Zn\n0.000000 0.162828 0.267615 Zn\n0.500000 0.662828 0.232385 Zn\n0.837172 0.000000 0.732386 Zn\n0.162828 0.000000 0.732386 Zn\n0.500000 0.337172 0.232385 Zn\n0.174587 0.825413 0.500000 O\n0.500000 0.843320 0.435710 O\n0.343320 0.000000 0.935711 O\n0.656680 0.000000 0.935711 O\n0.500000 0.156680 0.435710 O\n0.000000 0.343320 0.064290 O\n0.000000 0.656680 0.064290 O\n0.843320 0.500000 0.564290 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.674587 0.325413 0.000000 O\n0.825413 0.825413 0.500000 O\n0.174587 0.174587 0.500000 O\n0.325413 0.674587 0.000000 O\n0.825413 0.174587 0.500000 O\n0.674587 0.674587 0.000000 O\n0.156680 0.500000 0.564290 O\n0.325413 0.325413 0.000000 O\n",
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"structure_string": "W4 Se2 S6\n1.0\n3.225604 0.000000 0.000000\n-1.612802 2.793531 0.005920\n0.000000 0.065340 30.615741\nW Se S\n4 2 6\ndirect\n0.331949 0.663897 0.068193 W\n0.334444 0.668889 0.476316 W\n0.668211 0.336424 0.271312 W\n0.665292 0.330585 0.687107 W\n0.330796 0.661593 0.743272 Se\n0.333460 0.666922 0.630884 Se\n0.333585 0.667173 0.322399 S\n0.666476 0.332953 0.017132 S\n0.669050 0.338102 0.425235 S\n0.664373 0.328747 0.119288 S\n0.666456 0.332913 0.527393 S\n0.335901 0.671804 0.220217 S\n",
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],
"chemical_system": "Al-Ce-O",
"density": 6.5734506220030005,
"density_atomic": 0.09202005859332209,
"volume": 108.6719586236571,
"volume_molar": 6.54437831496559,
"formula_full": "Ce2 Al2 O6",
"formula_reduced": "CeAlO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.66452776,
"spacegroup": 167
}
]
}