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{
"id": "jvasp-117082",
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"structure_string": "Li8 Co2 O2 F10\n1.0\n4.858402 -0.018727 -2.204937\n-2.654661 6.711814 0.000827\n0.105741 0.041283 6.483885\nLi Co O F\n8 2 2 10\ndirect\n0.725651 0.681638 0.618723 Li\n0.725651 0.181637 0.618721 Li\n0.274732 0.318877 0.383120 Li\n0.274731 0.818878 0.383121 Li\n0.670170 0.167737 0.198381 Li\n0.670171 0.667738 0.198383 Li\n0.330204 0.832782 0.803461 Li\n0.330203 0.332782 0.803459 Li\n0.000173 0.500258 0.000914 Co\n0.000172 0.000253 0.000914 Co\n0.000172 0.750256 0.000909 O\n0.000173 0.250253 0.000909 O\n0.000177 0.750265 0.500901 F\n0.000178 0.250263 0.500900 F\n0.703422 0.426059 0.122734 F\n0.703421 0.926058 0.122733 F\n0.296905 0.574448 0.879079 F\n0.296907 0.074450 0.879080 F\n0.628758 0.407405 0.678724 F\n0.628758 0.907406 0.678725 F\n0.371592 0.593104 0.323105 F\n0.371592 0.093104 0.323104 F\n",
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"structure_string": "Li4 Cr2 Si4 O12\n1.0\n5.769258 -0.021853 -0.042213\n2.688597 5.103124 0.036447\n-0.005238 0.010034 8.909812\nLi Cr Si O\n4 2 4 12\ndirect\n0.606528 0.690733 0.885437 Li\n0.309168 0.393113 0.385280 Li\n0.690792 0.606853 0.614709 Li\n0.393506 0.309306 0.114552 Li\n0.239022 0.239098 0.749978 Cr\n0.760974 0.760906 0.250024 Cr\n0.126880 0.793837 0.639632 Si\n0.206054 0.873168 0.139710 Si\n0.793955 0.126838 0.860295 Si\n0.873116 0.206153 0.360374 Si\n0.763585 0.507525 0.408721 O\n0.492672 0.236373 0.908602 O\n0.000002 0.000037 0.000006 O\n0.131546 0.131604 0.250109 O\n-0.000037 -0.000002 0.500006 O\n0.351075 0.847036 0.723761 O\n0.507336 0.763615 0.091394 O\n0.236427 0.492467 0.591276 O\n0.152944 0.648884 0.223696 O\n0.847051 0.351115 0.776291 O\n0.868487 0.868363 0.749925 O\n0.648927 0.152967 0.276225 O\n",
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{
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"created_at": "2022-09-04T14:38:36.246256Z",
"updated_at": "2022-09-04T14:38:36.246277Z",
"structure_string": "Ca8 Sn2 S12\n1.0\n-0.000578 -6.495785 4.514746\n5.626901 3.247399 4.513375\n-5.624680 3.249346 4.514755\nCa Sn S\n8 2 12\ndirect\n0.750007 0.750001 0.750266 Ca\n0.250010 0.250000 0.250263 Ca\n0.250008 0.636324 0.863937 Ca\n0.636334 0.863677 0.250263 Ca\n0.863683 0.250001 0.636588 Ca\n0.363685 0.136326 0.750262 Ca\n0.136333 0.750000 0.363938 Ca\n0.750010 0.363674 0.136588 Ca\n0.500009 0.499995 0.500271 Sn\n0.000005 0.000003 0.000269 Sn\n0.686904 0.051394 0.935057 S\n0.186903 0.434791 0.551656 S\n0.551402 0.186895 0.435056 S\n0.434800 0.551394 0.187154 S\n0.065219 0.313107 0.948871 S\n0.565216 0.448608 0.813368 S\n0.313118 0.948604 0.065473 S\n0.813116 0.565211 0.448873 S\n0.448613 0.813109 0.565474 S\n0.051401 0.934789 0.687154 S\n0.948618 0.065209 0.313368 S\n0.934799 0.686893 0.051658 S\n",
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{
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"updated_at": "2022-09-04T14:38:32.520849Z",
"structure_string": "Nb6 Cl16\n1.0\n3.396725 -5.883299 0.000000\n3.396725 5.883299 0.000000\n0.000000 0.000000 12.281528\nNb Cl\n6 16\ndirect\n0.527892 0.055786 0.246310 Nb\n0.944213 0.472106 0.246310 Nb\n0.527892 0.472107 0.246310 Nb\n0.472106 0.944213 0.753691 Nb\n0.472107 0.527892 0.753691 Nb\n0.055786 0.527892 0.753691 Nb\n0.167869 0.832129 0.618668 Cl\n0.832129 0.664258 0.381332 Cl\n0.832129 0.167869 0.381332 Cl\n0.335741 0.167870 0.381332 Cl\n0.835831 0.671663 0.864347 Cl\n0.328336 0.164168 0.864347 Cl\n0.835831 0.164167 0.864347 Cl\n0.671663 0.835831 0.135653 Cl\n0.164167 0.835831 0.135653 Cl\n0.664258 0.832129 0.618668 Cl\n0.666666 0.333332 0.642839 Cl\n0.333332 0.666666 0.357161 Cl\n0.333332 0.666666 0.904666 Cl\n0.666666 0.333332 0.095334 Cl\n0.164168 0.328336 0.135653 Cl\n0.167870 0.335741 0.618668 Cl\n",
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{
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"created_at": "2022-09-04T14:38:47.491116Z",
"updated_at": "2022-09-04T14:38:47.491142Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.601780 -0.008361 0.977961\n-0.005760 5.275444 0.023328\n-0.105185 0.026280 7.845097\nLi Mn B O\n2 4 4 12\ndirect\n0.046174 0.656071 0.257553 Li\n0.953736 0.344298 0.742675 Li\n0.194694 0.822783 0.559893 Mn\n0.350484 0.704193 0.918265 Mn\n0.650403 0.296169 0.083557 Mn\n0.804481 0.177591 0.437585 Mn\n0.152590 0.174749 0.094867 B\n0.321106 0.322593 0.419462 B\n0.678102 0.676198 0.581025 B\n0.848307 0.826440 0.904638 B\n0.860806 0.803614 0.471705 O\n0.692553 0.424355 0.612926 O\n0.488402 0.815733 0.667638 O\n0.334401 0.323373 0.005419 O\n0.666306 0.676613 0.993274 O\n0.168898 0.917541 0.104784 O\n0.308214 0.574356 0.385879 O\n0.138567 0.197008 0.529522 O\n0.044504 0.695314 0.811232 O\n0.957120 0.307205 0.188542 O\n0.509000 0.180328 0.333202 O\n0.831158 0.083469 0.896362 O\n",
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{
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"created_at": "2022-09-04T14:38:35.791649Z",
"updated_at": "2022-09-04T14:38:35.791658Z",
"structure_string": "Ba8 I12 O2\n1.0\n5.476473 -9.485529 -0.000000\n5.476473 9.485529 0.000000\n-0.000000 -0.000000 8.462760\nBa I O\n8 12 2\ndirect\n0.406870 0.203435 0.128198 Ba\n0.203435 0.406870 0.628198 Ba\n0.203435 0.796565 0.628198 Ba\n0.796565 0.203435 0.128198 Ba\n0.796565 0.593130 0.128198 Ba\n0.593130 0.796565 0.628198 Ba\n0.666667 0.333333 0.525309 Ba\n0.333333 0.666667 0.025309 Ba\n0.467871 0.935741 0.325924 I\n0.532129 0.467871 0.825924 I\n0.935741 0.467871 0.825924 I\n0.064258 0.532129 0.325924 I\n0.467871 0.532129 0.325924 I\n0.532129 0.064258 0.825924 I\n0.136874 0.863126 0.013655 I\n0.863125 0.726251 0.513655 I\n0.863126 0.136874 0.513655 I\n0.136874 0.273748 0.013655 I\n0.273748 0.136874 0.513655 I\n0.726251 0.863125 0.013655 I\n0.666667 0.333333 0.223247 O\n0.333333 0.666667 0.723247 O\n",
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{
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"created_at": "2022-09-04T14:38:31.956130Z",
"updated_at": "2022-09-04T14:38:31.956161Z",
"structure_string": "Cd4 Os4 O14\n1.0\n6.297765 0.000000 3.636016\n2.099255 5.937589 3.636016\n-0.000000 -0.000000 7.272032\nCd Os O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Cd\n-0.000000 0.500000 0.500000 Cd\n0.499999 0.500000 0.000001 Cd\n0.499999 0.500000 0.500001 Cd\n-0.000000 0.500000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n0.500000 -0.000000 0.000000 Os\n0.068311 0.681688 0.068313 O\n0.681688 0.068312 0.681689 O\n0.681688 0.068312 0.068313 O\n0.624999 0.625000 0.625001 O\n0.931687 0.318312 0.318313 O\n0.318311 0.931688 0.318313 O\n0.318311 0.318312 0.931688 O\n0.931687 0.931688 0.318313 O\n0.931687 0.318312 0.931689 O\n0.068311 0.681688 0.681689 O\n0.318311 0.931688 0.931689 O\n0.374999 0.375000 0.375001 O\n0.681687 0.681688 0.068313 O\n0.068312 0.068312 0.681688 O\n",
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{
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"structure_string": "Li2 Fe2 P4 O14\n1.0\n8.348879 0.000000 0.000000\n-0.000000 4.280854 1.976298\n-0.000000 0.308808 7.113990\nLi Fe P O\n2 2 4 14\ndirect\n0.515534 0.680416 0.787522 Li\n0.015534 0.319583 0.212478 Li\n0.157874 0.718193 0.727823 Fe\n0.657875 0.281806 0.272177 Fe\n0.812469 0.563233 0.551408 P\n0.208903 0.936460 0.005825 P\n0.708903 0.063540 0.994175 P\n0.312469 0.436767 0.448592 P\n0.473005 0.311759 0.414928 O\n0.174372 0.204626 0.480291 O\n0.831050 0.438982 0.387311 O\n0.056255 0.773567 0.978139 O\n0.271075 0.760972 0.242330 O\n0.771075 0.239028 0.757670 O\n0.973005 0.688241 0.585073 O\n0.331050 0.561017 0.612689 O\n0.674373 0.795373 0.519709 O\n0.832993 0.109680 0.138462 O\n0.332993 0.890319 0.861538 O\n0.673680 0.729778 0.022754 O\n0.556255 0.226432 0.021861 O\n0.173679 0.270221 -0.022754 O\n",
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"structure_string": "Ni4 P4 O14\n1.0\n4.466213 0.006699 0.000000\n-0.669946 5.181965 0.000000\n-0.000000 -0.000000 9.896799\nNi P O\n4 4 14\ndirect\n0.099281 0.420746 0.656788 Ni\n0.099281 0.920747 0.843212 Ni\n0.900717 0.579255 0.343212 Ni\n0.900718 0.079254 0.156788 Ni\n0.355486 0.157246 0.387792 P\n0.644513 0.342754 0.887792 P\n0.355486 0.657247 0.112208 P\n0.644513 0.842755 0.612208 P\n0.785225 0.123329 0.957470 O\n0.785224 0.623330 0.542530 O\n0.614776 0.260061 0.292670 O\n0.614775 0.760061 0.207330 O\n0.385223 0.239940 0.792670 O\n0.385223 0.739940 0.707330 O\n0.112570 0.961937 0.322255 O\n0.112571 0.461936 0.177745 O\n0.887428 0.038064 0.677745 O\n0.214774 0.376671 0.457470 O\n0.500000 0.000000 0.500000 O\n0.499999 0.500001 -0.000000 O\n0.887428 0.538065 0.822255 O\n0.214774 0.876672 0.042530 O\n",
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"created_at": "2022-09-04T14:38:45.950718Z",
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"structure_string": "Li4 V6 O12\n1.0\n2.844508 -0.006268 0.543179\n1.306463 9.733113 0.982512\n0.012202 0.031535 7.658430\nLi V O\n4 6 12\ndirect\n0.993530 0.996973 0.016182 Li\n0.993604 0.496938 0.516174 Li\n0.673104 0.003021 0.650539 Li\n0.673075 0.503057 0.150487 Li\n0.991901 0.259795 0.756566 V\n0.674761 0.240193 0.410209 V\n0.674843 0.740201 0.910104 V\n0.333390 0.750010 0.583217 V\n0.333289 0.249993 0.083422 V\n0.991825 0.759803 0.256463 V\n0.156518 0.640070 0.046744 O\n0.156466 0.140065 0.546851 O\n0.834565 0.362359 0.968671 O\n0.834591 0.862409 0.468528 O\n0.832125 0.637656 0.697976 O\n0.494631 0.637669 0.372877 O\n0.171966 0.362326 0.293785 O\n0.172083 0.862312 0.793646 O\n0.494663 0.137677 0.873014 O\n0.510193 0.359929 0.619923 O\n0.832052 0.137603 0.198132 O\n0.510153 0.859931 0.119822 O\n",
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{
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"created_at": "2022-09-04T14:38:35.467246Z",
"updated_at": "2022-09-04T14:38:35.467273Z",
"structure_string": "Nb4 Se18\n1.0\n8.246479 0.161954 0.166333\n-0.467846 8.380793 0.131305\n-0.757189 -1.428466 8.329087\nNb Se\n4 18\ndirect\n0.088904 0.098578 0.137823 Nb\n0.911096 0.901421 0.862177 Nb\n0.415676 0.361978 0.397356 Nb\n0.584323 0.638021 0.602643 Nb\n0.096727 0.407258 0.305401 Se\n0.903272 0.592740 0.694598 Se\n0.810901 0.184113 0.003073 Se\n0.189099 0.815886 0.996927 Se\n0.426483 0.661126 0.323609 Se\n0.573517 0.338873 0.676390 Se\n0.733989 0.926689 0.585436 Se\n0.266010 0.073309 0.414564 Se\n0.960807 0.804795 0.148106 Se\n0.553652 0.092706 0.280735 Se\n0.391822 0.212484 0.084134 Se\n0.608177 0.787515 0.915866 Se\n0.670022 0.524109 0.309034 Se\n0.329978 0.475889 0.690965 Se\n0.031481 0.808740 0.582762 Se\n0.968518 0.191258 0.417238 Se\n0.039192 0.195203 0.851894 Se\n0.446348 0.907292 0.719265 Se\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Nb",
"Se"
],
"chemical_system": "Nb-Se",
"density": 5.142230265517087,
"density_atomic": 0.03799860902762512,
"volume": 578.9685612967023,
"volume_molar": 15.848318962470135,
"formula_full": "Nb4 Se18",
"formula_reduced": "Nb2Se9",
"formula_anonymous": "A2B9",
"energy_above_hull": 2.541401736363636,
"spacegroup": 2
}
]
}