80080'5,15,25,35,45,50,60,70,80,85,90,95,100,105''-49.784265,-50.74689957,-50.42845371,-50.42288077,-50.39131918,-50.3776723,-50.38453982,-50.38799216,-50.38706023,-50.38706023,-50.3873556,-50.3873556,-50.38717439,-50.38702869''500,550,600,650,700,750,800,850,900,950,1000,1050''-49.79554603,-49.784265,-49.78157868,-49.7825735,-49.78383813,-49.78455058,-49.78582267,-49.78457718,-49.78476432,-49.78513293,-49.78468743,-49.78361351'
/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-13673_PBEBO'https://www.materialsproject.org/materials/mp-13673''/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-13673_PBEBO'JARVIS-ID'JARVIS-ID'JARVIS-DFT-VASP'JARVIS-DFT-VASP'bulk'bulk'"16.982045185710415,19.63339516711257,21.978062559837735,24.105825000445382,27.90515257175696,29.63546884517857,32.84721964625513,35.80127888616731,37.201299486811806,39.874809839372745,41.156695537609295,43.627281012753485,44.821289546339734,45.990764799425655,49.37007880838642,51.53023816616438,55.669668258242936,58.643622355452166,59.61386232042483,61.52625811824593,63.404629224403195,66.1663132218891,69.76051056851816,72.40172004705538,75.00483071970315,77.57661491948264""5.2211093252814775,4.521613311629589,4.044253893108681,3.6918818092228527,3.197263434556645,3.0144088744197264,2.726635418500304,2.508139791215542,2.416903978227748,2.2608066558147946,2.1933046214173717,2.074658472332807,2.0221269465543403,1.9733938346535755,1.8459409046114263,1.773522654532321,1.6510597380634418,1.5742236928531188,1.550900571012017,1.5072044372098632,1.4670050744326513,1.4123147213655822,1.348084631036227,1.3052773313203694,1.26630501359017,1.230627269740951""1.1564407282798936,3.047747096863253,0.6538812061378418,12.71661669029147,1.2875902280123546,2.486938801487275,1.7848257547167132,20.445791622319124,10.13147403075409,2.0864706451931885,9.354654968503604,0.7433818134921613,4.571564741128205,8.13346197716194,0.5291254411868991,1.3043564919490676,1.0809003187534663,2.4683155546685716,0.8288714257948248,1.8755615959156133,5.285498642049047,0.5159535634190411,1.415023106287227,0.9590251665754415,0.6829729093456512,1.5700763182908253"JVASP-21931"DFT-SCF,JVASP-21931.zip,https://ndownloader.figshare.com/files/23284643;""JVASP-21931"NaSiAu3"NaSiAu3"Na,Si,Au"Na,Si,Au"3OptB88vdW"OptB88vdW"-0.27275-1.2604205m-3Pa-3cubic9.049.049.0490.090.090.09.049.049.0490.090.090.0404011.531"n;a""Na,0.062,6.000,0.000,0.0,6.062;Na,0.061,6.000,0.000,0.0,6.062;Na,0.062,6.000,0.000,0.0,6.062;Na,0.062,6.001,0.000,0.0,6.062;Na,0.062,6.000,0.000,0.0,6.062;Na,0.061,6.000,0.000,0.0,6.062;Na,0.062,6.000,0.000,0.0,6.062;Na,0.062,6.001,0.000,0.0,6.062;Si,0.749,0.790,0.000,0.0,1.539;Si,0.745,0.797,0.000,0.0,1.542;Si,0.751,0.791,0.000,0.0,1.541;Si,0.747,0.789,0.000,0.0,1.536;Si,0.749,0.790,0.000,0.0,1.539;Si,0.745,0.797,0.000,0.0,1.542;Si,0.751,0.791,0.000,0.0,1.541;Si,0.747,0.789,0.000,0.0,1.536;Au,0.650,0.338,8.713,0.0,9.700;Au,0.645,0.334,8.721,0.0,9.701;Au,0.645,0.331,8.720,0.0,9.696;Au,0.652,0.340,8.724,0.0,9.717;Au,0.662,0.338,8.708,0.0,9.708;Au,0.639,0.335,8.715,0.0,9.688;Au,0.659,0.342,8.710,0.0,9.710;Au,0.659,0.343,8.712,0.0,9.714;Au,0.650,0.342,8.716,0.0,9.708;Au,0.666,0.344,8.715,0.0,9.726;Au,0.639,0.338,8.714,0.0,9.691;Au,0.650,0.338,8.713,0.0,9.700;Au,0.662,0.338,8.708,0.0,9.708;Au,0.645,0.334,8.721,0.0,9.701;Au,0.645,0.331,8.720,0.0,9.696;Au,0.652,0.340,8.724,0.0,9.717;Au,0.639,0.338,8.714,0.0,9.691;Au,0.666,0.344,8.715,0.0,9.726;Au,0.650,0.342,8.716,0.0,9.708;Au,0.659,0.343,8.712,0.0,9.714;Au,0.659,0.342,8.710,0.0,9.710;Au,0.639,0.335,8.715,0.0,9.688;Au,0.646,0.334,8.722,0.0,9.702;Au,0.646,0.334,8.722,0.0,9.702"739.5880.659"320\n18.08672 0.0 0.0 0.0 18.08672 0.0 0.0 0.0 18.08672\nNa -8.1569 -8.1569 0.8865\nNa -8.1569 -8.1569 9.9299\nNa -8.1569 0.8865 0.8865\nNa -8.1569 0.8865 9.9299\nNa 0.8865 -8.1569 0.8865\nNa 0.8865 -8.1569 9.9299\nNa 0.8865 0.8865 0.8865\nNa 0.8865 0.8865 9.9299\nNa -5.4082 -0.8865 5.4082\nNa -5.4082 -0.8865 14.4515\nNa -5.4082 8.1569 5.4082\nNa -5.4082 8.1569 14.4515\nNa 3.6352 -0.8865 5.4082\nNa 3.6352 -0.8865 14.4515\nNa 3.6352 8.1569 5.4082\nNa 3.6352 8.1569 14.4515\nNa -3.6352 -5.4082 8.1569\nNa -3.6352 -5.4082 17.2002\nNa -3.6352 3.6352 8.1569\nNa -3.6352 3.6352 17.2002\nNa 5.4082 -5.4082 8.1569\nNa 5.4082 -5.4082 17.2002\nNa 5.4082 3.6352 8.1569\nNa 5.4082 3.6352 17.2002\nNa -0.8865 -3.6352 3.6352\nNa -0.8865 -3.6352 12.6785\nNa -0.8865 5.4082 3.6352\nNa -0.8865 5.4082 12.6785\nNa 8.1569 -3.6352 3.6352\nNa 8.1569 -3.6352 12.6785\nNa 8.1569 5.4082 3.6352\nNa 8.1569 5.4082 12.6785\nNa -0.8865 -0.8865 8.1569\nNa -0.8865 -0.8865 17.2002\nNa -0.8865 8.1569 8.1569\nNa -0.8865 8.1569 17.2002\nNa 8.1569 -0.8865 8.1569\nNa 8.1569 -0.8865 17.2002\nNa 8.1569 8.1569 8.1569\nNa 8.1569 8.1569 17.2002\nNa -3.6352 -8.1569 3.6352\nNa -3.6352 -8.1569 12.6785\nNa -3.6352 0.8865 3.6352\nNa -3.6352 0.8865 12.6785\nNa 5.4082 -8.1569 3.6352\nNa 5.4082 -8.1569 12.6785\nNa 5.4082 0.8865 3.6352\nNa 5.4082 0.8865 12.6785\nNa -5.4082 -3.6352 0.8865\nNa -5.4082 -3.6352 9.9299\nNa -5.4082 5.4082 0.8865\nNa -5.4082 5.4082 9.9299\nNa 3.6352 -3.6352 0.8865\nNa 3.6352 -3.6352 9.9299\nNa 3.6352 5.4082 0.8865\nNa 3.6352 5.4082 9.9299\nNa -8.1569 -5.4082 5.4082\nNa -8.1569 -5.4082 14.4515\nNa -8.1569 3.6352 5.4082\nNa -8.1569 3.6352 14.4515\nNa 0.8865 -5.4082 5.4082\nNa 0.8865 -5.4082 14.4515\nNa 0.8865 3.6352 5.4082\nNa 0.8865 3.6352 14.4515\nSi -7.9203 -1.1231 3.3986\nSi -7.9203 -1.1231 12.4419\nSi -7.9203 7.9203 3.3986\nSi -7.9203 7.9203 12.4419\nSi 1.1231 -1.1231 3.3986\nSi 1.1231 -1.1231 12.4419\nSi 1.1231 7.9203 3.3986\nSi 1.1231 7.9203 12.4419\nSi -1.1231 -5.6448 1.1231\nSi -1.1231 -5.6448 10.1665\nSi -1.1231 3.3986 1.1231\nSi -1.1231 3.3986 10.1665\nSi 7.9203 -5.6448 1.1231\nSi 7.9203 -5.6448 10.1665\nSi 7.9203 3.3986 1.1231\nSi 7.9203 3.3986 10.1665\nSi -3.3986 -3.3986 5.6448\nSi -3.3986 -3.3986 14.6881\nSi -3.3986 5.6448 5.6448\nSi -3.3986 5.6448 14.6881\nSi 5.6448 -3.3986 5.6448\nSi 5.6448 -3.3986 14.6881\nSi 5.6448 5.6448 5.6448\nSi 5.6448 5.6448 14.6881\nSi -3.3986 -1.1231 1.1231\nSi -3.3986 -1.1231 10.1665\nSi -3.3986 7.9203 1.1231\nSi -3.3986 7.9203 10.1665\nSi 5.6448 -1.1231 1.1231\nSi 5.6448 -1.1231 10.1665\nSi 5.6448 7.9203 1.1231\nSi 5.6448 7.9203 10.1665\nSi -1.1231 -7.9203 5.6448\nSi -1.1231 -7.9203 14.6881\nSi -1.1231 1.1231 5.6448\nSi -1.1231 1.1231 14.6881\nSi 7.9203 -7.9203 5.6448\nSi 7.9203 -7.9203 14.6881\nSi 7.9203 1.1231 5.6448\nSi 7.9203 1.1231 14.6881\nSi -7.9203 -3.3986 7.9203\nSi -7.9203 -3.3986 16.9636\nSi -7.9203 5.6448 7.9203\nSi -7.9203 5.6448 16.9636\nSi 1.1231 -3.3986 7.9203\nSi 1.1231 -3.3986 16.9636\nSi 1.1231 5.6448 7.9203\nSi 1.1231 5.6448 16.9636\nSi -5.6448 -5.6448 3.3986\nSi -5.6448 -5.6448 12.4419\nSi -5.6448 3.3986 3.3986\nSi -5.6448 3.3986 12.4419\nSi 3.3986 -5.6448 3.3986\nSi 3.3986 -5.6448 12.4419\nSi 3.3986 3.3986 3.3986\nSi 3.3986 3.3986 12.4419\nSi -5.6448 -7.9203 7.9203\nSi -5.6448 -7.9203 16.9636\nSi -5.6448 1.1231 7.9203\nSi -5.6448 1.1231 16.9636\nSi 3.3986 -7.9203 7.9203\nSi 3.3986 -7.9203 16.9636\nSi 3.3986 1.1231 7.9203\nSi 3.3986 1.1231 16.9636\nAu -3.6979 -2.4675 3.3721\nAu -3.6979 -2.4675 12.4155\nAu -3.6979 6.5758 3.3721\nAu -3.6979 6.5758 12.4155\nAu 5.3455 -2.4675 3.3721\nAu 5.3455 -2.4675 12.4155\nAu 5.3455 6.5758 3.3721\nAu 5.3455 6.5758 12.4155\nAu -2.4675 -5.6713 5.3455\nAu -2.4675 -5.6713 14.3888\nAu -2.4675 3.3721 5.3455\nAu -2.4675 3.3721 14.3888\nAu 6.5758 -5.6713 5.3455\nAu 6.5758 -5.6713 14.3888\nAu 6.5758 3.3721 5.3455\nAu 6.5758 3.3721 14.3888\nAu -2.0541 -3.3721 0.8238\nAu -2.0541 -3.3721 9.8672\nAu -2.0541 5.6713 0.8238\nAu -2.0541 5.6713 9.8672\nAu 6.9892 -3.3721 0.8238\nAu 6.9892 -3.3721 9.8672\nAu 6.9892 5.6713 0.8238\nAu 6.9892 5.6713 9.8672\nAu -6.5758 -1.1496 8.2196\nAu -6.5758 -1.1496 17.2629\nAu -6.5758 7.8938 8.2196\nAu -6.5758 7.8938 17.2629\nAu 2.4675 -1.1496 8.2196\nAu 2.4675 -1.1496 17.2629\nAu 2.4675 7.8938 8.2196\nAu 2.4675 7.8938 17.2629\nAu -3.3721 -8.2196 6.9892\nAu -3.3721 -8.2196 16.0326\nAu -3.3721 0.8238 6.9892\nAu -3.3721 0.8238 16.0326\nAu 5.6713 -8.2196 6.9892\nAu 5.6713 -8.2196 16.0326\nAu 5.6713 0.8238 6.9892\nAu 5.6713 0.8238 16.0326\nAu -3.6979 -2.0541 7.8938\nAu -3.6979 -2.0541 16.9371\nAu -3.6979 6.9892 7.8938\nAu -3.6979 6.9892 16.9371\nAu 5.3455 -2.0541 7.8938\nAu 5.3455 -2.0541 16.9371\nAu 5.3455 6.9892 7.8938\nAu 5.3455 6.9892 16.9371\nAu -1.1496 -3.6979 6.9892\nAu -1.1496 -3.6979 16.0326\nAu -1.1496 5.3455 6.9892\nAu -1.1496 5.3455 16.0326\nAu 7.8938 -3.6979 6.9892\nAu 7.8938 -3.6979 16.0326\nAu 7.8938 5.3455 6.9892\nAu 7.8938 5.3455 16.0326\nAu -3.3721 -5.3455 2.4675\nAu -3.3721 -5.3455 11.5109\nAu -3.3721 3.6979 2.4675\nAu -3.3721 3.6979 11.5109\nAu 5.6713 -5.3455 2.4675\nAu 5.6713 -5.3455 11.5109\nAu 5.6713 3.6979 2.4675\nAu 5.6713 3.6979 11.5109\nAu -8.2196 -2.4675 1.1496\nAu -8.2196 -2.4675 10.1929\nAu -8.2196 6.5758 1.1496\nAu -8.2196 6.5758 10.1929\nAu 0.8238 -2.4675 1.1496\nAu 0.8238 -2.4675 10.1929\nAu 0.8238 6.5758 1.1496\nAu 0.8238 6.5758 10.1929\nAu -7.8938 -8.2196 6.5758\nAu -7.8938 -8.2196 15.6192\nAu -7.8938 0.8238 6.5758\nAu -7.8938 0.8238 15.6192\nAu 1.1496 -8.2196 6.5758\nAu 1.1496 -8.2196 15.6192\nAu 1.1496 0.8238 6.5758\nAu 1.1496 0.8238 15.6192\nAu -0.8238 -6.9892 3.3721\nAu -0.8238 -6.9892 12.4155\nAu -0.8238 2.0541 3.3721\nAu -0.8238 2.0541 12.4155\nAu 8.2196 -6.9892 3.3721\nAu 8.2196 -6.9892 12.4155\nAu 8.2196 2.0541 3.3721\nAu 8.2196 2.0541 12.4155\nAu -5.3455 -6.5758 5.6713\nAu -5.3455 -6.5758 14.7146\nAu -5.3455 2.4675 5.6713\nAu -5.3455 2.4675 14.7146\nAu 3.6979 -6.5758 5.6713\nAu 3.6979 -6.5758 14.7146\nAu 3.6979 2.4675 5.6713\nAu 3.6979 2.4675 14.7146\nAu -5.6713 -0.8238 2.0541\nAu -5.6713 -0.8238 11.0975\nAu -5.6713 8.2196 2.0541\nAu -5.6713 8.2196 11.0975\nAu 3.3721 -0.8238 2.0541\nAu 3.3721 -0.8238 11.0975\nAu 3.3721 8.2196 2.0541\nAu 3.3721 8.2196 11.0975\nAu -6.5758 -3.3721 3.6979\nAu -6.5758 -3.3721 12.7412\nAu -6.5758 5.6713 3.6979\nAu -6.5758 5.6713 12.7412\nAu 2.4675 -3.3721 3.6979\nAu 2.4675 -3.3721 12.7412\nAu 2.4675 5.6713 3.6979\nAu 2.4675 5.6713 12.7412\nAu -6.9892 -5.6713 8.2196\nAu -6.9892 -5.6713 17.2629\nAu -6.9892 3.3721 8.2196\nAu -6.9892 3.3721 17.2629\nAu 2.0541 -5.6713 8.2196\nAu 2.0541 -5.6713 17.2629\nAu 2.0541 3.3721 8.2196\nAu 2.0541 3.3721 17.2629\nAu -2.4675 -7.8938 0.8238\nAu -2.4675 -7.8938 9.8672\nAu -2.4675 1.1496 0.8238\nAu -2.4675 1.1496 9.8672\nAu 6.5758 -7.8938 0.8238\nAu 6.5758 -7.8938 9.8672\nAu 6.5758 1.1496 0.8238\nAu 6.5758 1.1496 9.8672\nAu -8.2196 -2.0541 5.6713\nAu -8.2196 -2.0541 14.7146\nAu -8.2196 6.9892 5.6713\nAu -8.2196 6.9892 14.7146\nAu 0.8238 -2.0541 5.6713\nAu 0.8238 -2.0541 14.7146\nAu 0.8238 6.9892 5.6713\nAu 0.8238 6.9892 14.7146\nAu -1.1496 -0.8238 2.4675\nAu -1.1496 -0.8238 11.5109\nAu -1.1496 8.2196 2.4675\nAu -1.1496 8.2196 11.5109\nAu 7.8938 -0.8238 2.4675\nAu 7.8938 -0.8238 11.5109\nAu 7.8938 8.2196 2.4675\nAu 7.8938 8.2196 11.5109\nAu -0.8238 -6.5758 7.8938\nAu -0.8238 -6.5758 16.9371\nAu -0.8238 2.4675 7.8938\nAu -0.8238 2.4675 16.9371\nAu 8.2196 -6.5758 7.8938\nAu 8.2196 -6.5758 16.9371\nAu 8.2196 2.4675 7.8938\nAu 8.2196 2.4675 16.9371\nAu -5.6713 -3.6979 6.5758\nAu -5.6713 -3.6979 15.6192\nAu -5.6713 5.3455 6.5758\nAu -5.6713 5.3455 15.6192\nAu 3.3721 -3.6979 6.5758\nAu 3.3721 -3.6979 15.6192\nAu 3.3721 5.3455 6.5758\nAu 3.3721 5.3455 15.6192\nAu -7.8938 -5.3455 2.0541\nAu -7.8938 -5.3455 11.0975\nAu -7.8938 3.6979 2.0541\nAu -7.8938 3.6979 11.0975\nAu 1.1496 -5.3455 2.0541\nAu 1.1496 -5.3455 11.0975\nAu 1.1496 3.6979 2.0541\nAu 1.1496 3.6979 11.0975\nAu -5.3455 -6.9892 1.1496\nAu -5.3455 -6.9892 10.1929\nAu -5.3455 2.0541 1.1496\nAu -5.3455 2.0541 10.1929\nAu 3.6979 -6.9892 1.1496\nAu 3.6979 -6.9892 10.1929\nAu 3.6979 2.0541 1.1496\nAu 3.6979 2.0541 10.1929\nAu -6.9892 -7.8938 3.6979\nAu -6.9892 -7.8938 12.7412\nAu -6.9892 1.1496 3.6979\nAu -6.9892 1.1496 12.7412\nAu 2.0541 -7.8938 3.6979\nAu 2.0541 -7.8938 12.7412\nAu 2.0541 1.1496 3.6979\nAu 2.0541 1.1496 12.7412\nAu -2.0541 -1.1496 5.3455\nAu -2.0541 -1.1496 14.3888\nAu -2.0541 7.8938 5.3455\nAu -2.0541 7.8938 14.3888\nAu 6.9892 -1.1496 5.3455\nAu 6.9892 -1.1496 14.3888\nAu 6.9892 7.8938 5.3455\nAu 6.9892 7.8938 14.3888\n""Na64Si64Au92\n1.0\n18.08672 0.0 0.0\n0.0 18.08672 0.0\n0.0 0.0 18.08672\nNa Si Au\n64 64 192\nCartesian\n0.8865060322961257 0.8865060322961257 0.8865060322961257\n8.156853967703874 17.200213967703874 8.156853967703874\n8.156853967703874 17.200213967703874 17.200213967703874\n17.200213967703874 8.156853967703874 8.156853967703874\n17.200213967703874 8.156853967703874 17.200213967703874\n17.200213967703874 17.200213967703874 8.156853967703874\n17.200213967703874 17.200213967703874 17.200213967703874\n5.4081860322961255 0.8865060322961257 3.6351739677038744\n5.4081860322961255 0.8865060322961257 12.678533967703874\n5.4081860322961255 9.929866032296125 3.6351739677038744\n5.4081860322961255 9.929866032296125 12.678533967703874\n14.451546032296125 0.8865060322961257 3.6351739677038744\n14.451546032296125 0.8865060322961257 12.678533967703874\n14.451546032296125 9.929866032296125 3.6351739677038744\n3.6351739677038744 5.4081860322961255 0.8865060322961257\n3.6351739677038744 5.4081860322961255 9.929866032296125\n3.6351739677038744 14.451546032296125 0.8865060322961257\n3.6351739677038744 14.451546032296125 9.929866032296125\n12.678533967703874 5.4081860322961255 0.8865060322961257\n12.678533967703874 5.4081860322961255 9.929866032296125\n12.678533967703874 14.451546032296125 0.8865060322961257\n12.678533967703874 14.451546032296125 9.929866032296125\n0.8865060322961257 3.6351739677038744 5.4081860322961255\n0.8865060322961257 3.6351739677038744 14.451546032296125\n0.8865060322961257 12.678533967703874 5.4081860322961255\n0.8865060322961257 12.678533967703874 14.451546032296125\n9.929866032296125 3.6351739677038744 5.4081860322961255\n9.929866032296125 3.6351739677038744 14.451546032296125\n9.929866032296125 12.678533967703874 5.4081860322961255\n9.929866032296125 12.678533967703874 14.451546032296125\n8.156853967703874 8.156853967703874 17.200213967703874\n8.156853967703874 8.156853967703874 8.156853967703874\n14.451546032296125 9.929866032296125 12.678533967703874\n17.200213967703874 14.451546032296125 3.6351739677038744\n17.200213967703874 14.451546032296125 12.678533967703874\n0.8865060322961257 9.929866032296125 0.8865060322961257\n0.8865060322961257 9.929866032296125 9.929866032296125\n9.929866032296125 0.8865060322961257 0.8865060322961257\n9.929866032296125 0.8865060322961257 9.929866032296125\n9.929866032296125 9.929866032296125 0.8865060322961257\n9.929866032296125 9.929866032296125 9.929866032296125\n3.6351739677038744 8.156853967703874 5.4081860322961255\n3.6351739677038744 8.156853967703874 14.451546032296125\n3.6351739677038744 17.200213967703874 5.4081860322961255\n3.6351739677038744 17.200213967703874 14.451546032296125\n12.678533967703874 8.156853967703874 5.4081860322961255\n12.678533967703874 8.156853967703874 14.451546032296125\n12.678533967703874 17.200213967703874 5.4081860322961255\n12.678533967703874 17.200213967703874 14.451546032296125\n0.8865060322961257 0.8865060322961257 9.929866032296125\n8.156853967703874 5.4081860322961255 12.678533967703874\n5.4081860322961255 3.6351739677038744 17.200213967703874\n5.4081860322961255 12.678533967703874 8.156853967703874\n5.4081860322961255 12.678533967703874 17.200213967703874\n14.451546032296125 3.6351739677038744 8.156853967703874\n14.451546032296125 3.6351739677038744 17.200213967703874\n14.451546032296125 12.678533967703874 8.156853967703874\n14.451546032296125 12.678533967703874 17.200213967703874\n8.156853967703874 5.4081860322961255 3.6351739677038744\n5.4081860322961255 3.6351739677038744 8.156853967703874\n8.156853967703874 14.451546032296125 3.6351739677038744\n8.156853967703874 14.451546032296125 12.678533967703874\n17.200213967703874 5.4081860322961255 3.6351739677038744\n17.200213967703874 5.4081860322961255 12.678533967703874\n1.1230912536084583 14.688131253608457 7.9202687463915415\n1.1230912536084583 14.688131253608457 16.963628746391542\n7.9202687463915415 1.1230912536084583 14.688131253608457\n10.166451253608457 5.644771253608458 16.963628746391542\n10.166451253608457 5.644771253608458 7.9202687463915415\n1.1230912536084583 5.644771253608458 16.963628746391542\n7.9202687463915415 10.166451253608457 5.644771253608458\n16.963628746391542 10.166451253608457 14.688131253608457\n16.963628746391542 10.166451253608457 5.644771253608458\n16.963628746391542 1.1230912536084583 14.688131253608457\n16.963628746391542 1.1230912536084583 5.644771253608458\n7.9202687463915415 10.166451253608457 14.688131253608457\n10.166451253608457 14.688131253608457 7.9202687463915415\n1.1230912536084583 5.644771253608458 7.9202687463915415\n3.3985887463915416 3.3985887463915416 3.3985887463915416\n12.441948746391542 12.441948746391542 12.441948746391542\n3.3985887463915416 12.441948746391542 3.3985887463915416\n3.3985887463915416 12.441948746391542 12.441948746391542\n12.441948746391542 3.3985887463915416 3.3985887463915416\n12.441948746391542 3.3985887463915416 12.441948746391542\n12.441948746391542 12.441948746391542 3.3985887463915416\n3.3985887463915416 1.1230912536084583 7.9202687463915415\n3.3985887463915416 1.1230912536084583 16.963628746391542\n3.3985887463915416 10.166451253608457 7.9202687463915415\n3.3985887463915416 10.166451253608457 16.963628746391542\n12.441948746391542 1.1230912536084583 7.9202687463915415\n12.441948746391542 1.1230912536084583 16.963628746391542\n12.441948746391542 10.166451253608457 7.9202687463915415\n12.441948746391542 10.166451253608457 16.963628746391542\n3.3985887463915416 3.3985887463915416 12.441948746391542\n7.9202687463915415 1.1230912536084583 5.644771253608458\n10.166451253608457 14.688131253608457 16.963628746391542\n14.688131253608457 16.963628746391542 1.1230912536084583\n14.688131253608457 16.963628746391542 10.166451253608457\n1.1230912536084583 7.9202687463915415 3.3985887463915416\n1.1230912536084583 7.9202687463915415 12.441948746391542\n1.1230912536084583 16.963628746391542 3.3985887463915416\n1.1230912536084583 16.963628746391542 12.441948746391542\n10.166451253608457 7.9202687463915415 3.3985887463915416\n10.166451253608457 16.963628746391542 3.3985887463915416\n10.166451253608457 16.963628746391542 12.441948746391542\n7.9202687463915415 3.3985887463915416 1.1230912536084583\n7.9202687463915415 3.3985887463915416 10.166451253608457\n7.9202687463915415 12.441948746391542 1.1230912536084583\n7.9202687463915415 12.441948746391542 10.166451253608457\n16.963628746391542 3.3985887463915416 1.1230912536084583\n16.963628746391542 3.3985887463915416 10.166451253608457\n16.963628746391542 12.441948746391542 1.1230912536084583\n10.166451253608457 7.9202687463915415 12.441948746391542\n5.644771253608458 7.9202687463915415 10.166451253608457\n14.688131253608457 7.9202687463915415 1.1230912536084583\n5.644771253608458 16.963628746391542 10.166451253608457\n5.644771253608458 16.963628746391542 1.1230912536084583\n14.688131253608457 7.9202687463915415 10.166451253608457\n5.644771253608458 7.9202687463915415 1.1230912536084583\n14.688131253608457 14.688131253608457 5.644771253608458\n14.688131253608457 14.688131253608457 14.688131253608457\n14.688131253608457 5.644771253608458 5.644771253608458\n5.644771253608458 14.688131253608457 14.688131253608457\n5.644771253608458 14.688131253608457 5.644771253608458\n5.644771253608458 5.644771253608458 14.688131253608457\n5.644771253608458 5.644771253608458 5.644771253608458\n14.688131253608457 5.644771253608458 14.688131253608457\n16.963628746391542 12.441948746391542 10.166451253608457\n15.619184995227371 10.192936985079005 0.8237989801961206\n0.8237989801961206 6.989215004772627 5.6712569850790056\n15.619184995227371 10.192936985079005 9.86715898019612\n16.937143014920995 8.21956101980388 2.4675350047726274\n15.619184995227371 1.1495769850790056 0.8237989801961206\n6.575824995227372 10.192936985079005 9.86715898019612\n6.575824995227372 10.192936985079005 0.8237989801961206\n15.619184995227371 1.1495769850790056 9.86715898019612\n0.8237989801961206 6.989215004772627 14.714616985079005\n7.893783014920994 8.21956101980388 11.510895004772628\n0.8237989801961206 16.032575004772628 14.714616985079005\n9.86715898019612 6.989215004772627 5.6712569850790056\n9.86715898019612 6.989215004772627 14.714616985079005\n9.86715898019612 16.032575004772628 5.6712569850790056\n9.86715898019612 16.032575004772628 14.714616985079005\n7.893783014920994 8.21956101980388 2.4675350047726274\n7.893783014920994 17.26292101980388 2.4675350047726274\n7.893783014920994 17.26292101980388 11.510895004772628\n6.575824995227372 1.1495769850790056 9.86715898019612\n0.8237989801961206 16.032575004772628 5.6712569850790056\n6.575824995227372 1.1495769850790056 0.8237989801961206\n2.4675350047726274 5.6712569850790056 3.697881019803879\n11.097504995227373 12.415463014920995 8.21956101980388\n3.3721030149209943 8.21956101980388 11.097504995227373\n3.3721030149209943 17.26292101980388 2.0541449952273734\n3.3721030149209943 17.26292101980388 11.097504995227373\n12.415463014920995 8.21956101980388 2.0541449952273734\n12.415463014920995 8.21956101980388 11.097504995227373\n12.415463014920995 17.26292101980388 2.0541449952273734\n12.415463014920995 17.26292101980388 11.097504995227373\n16.937143014920995 8.21956101980388 11.510895004772628\n2.4675350047726274 5.6712569850790056 12.74124101980388\n2.4675350047726274 14.714616985079005 3.697881019803879\n2.4675350047726274 14.714616985079005 12.74124101980388\n11.510895004772628 5.6712569850790056 3.697881019803879\n11.510895004772628 5.6712569850790056 12.74124101980388\n11.510895004772628 14.714616985079005 3.697881019803879\n11.510895004772628 14.714616985079005 12.74124101980388\n2.0541449952273734 3.3721030149209943 8.21956101980388\n2.0541449952273734 3.3721030149209943 17.26292101980388\n2.0541449952273734 12.415463014920995 8.21956101980388\n2.0541449952273734 12.415463014920995 17.26292101980388\n11.097504995227373 3.3721030149209943 8.21956101980388\n11.097504995227373 3.3721030149209943 17.26292101980388\n11.097504995227373 12.415463014920995 17.26292101980388\n16.937143014920995 17.26292101980388 2.4675350047726274\n12.415463014920995 14.38883898019612 6.575824995227372\n8.21956101980388 2.4675350047726274 7.893783014920994\n3.697881019803879 11.097504995227373 10.192936985079005\n12.74124101980388 2.0541449952273734 1.1495769850790056\n12.74124101980388 2.0541449952273734 10.192936985079005\n12.74124101980388 11.097504995227373 1.1495769850790056\n12.74124101980388 11.097504995227373 10.192936985079005\n2.0541449952273734 1.1495769850790056 3.697881019803879\n2.0541449952273734 1.1495769850790056 12.74124101980388\n2.0541449952273734 10.192936985079005 3.697881019803879\n2.0541449952273734 10.192936985079005 12.74124101980388\n3.697881019803879 11.097504995227373 1.1495769850790056\n11.097504995227373 1.1495769850790056 3.697881019803879\n11.097504995227373 10.192936985079005 3.697881019803879\n11.097504995227373 10.192936985079005 12.74124101980388\n6.989215004772627 7.893783014920994 5.345478980196121\n6.989215004772627 7.893783014920994 14.38883898019612\n6.989215004772627 16.937143014920995 5.345478980196121\n6.989215004772627 16.937143014920995 14.38883898019612\n16.032575004772628 7.893783014920994 5.345478980196121\n16.032575004772628 7.893783014920994 14.38883898019612\n3.3721030149209943 8.21956101980388 2.0541449952273734\n11.097504995227373 1.1495769850790056 12.74124101980388\n3.697881019803879 2.0541449952273734 10.192936985079005\n3.697881019803879 2.0541449952273734 1.1495769850790056\n10.192936985079005 12.74124101980388 11.097504995227373\n8.21956101980388 2.4675350047726274 16.937143014920995\n8.21956101980388 11.510895004772628 7.893783014920994\n8.21956101980388 11.510895004772628 16.937143014920995\n17.26292101980388 2.4675350047726274 7.893783014920994\n17.26292101980388 2.4675350047726274 16.937143014920995\n17.26292101980388 11.510895004772628 7.893783014920994\n17.26292101980388 11.510895004772628 16.937143014920995\n3.3721030149209943 5.345478980196121 6.575824995227372\n3.3721030149209943 5.345478980196121 15.619184995227371\n3.3721030149209943 14.38883898019612 6.575824995227372\n3.3721030149209943 14.38883898019612 15.619184995227371\n12.415463014920995 5.345478980196121 6.575824995227372\n12.415463014920995 5.345478980196121 15.619184995227371\n12.415463014920995 14.38883898019612 15.619184995227371\n1.1495769850790056 3.697881019803879 2.0541449952273734\n1.1495769850790056 3.697881019803879 11.097504995227373\n1.1495769850790056 12.74124101980388 2.0541449952273734\n1.1495769850790056 12.74124101980388 11.097504995227373\n10.192936985079005 3.697881019803879 2.0541449952273734\n10.192936985079005 3.697881019803879 11.097504995227373\n10.192936985079005 12.74124101980388 2.0541449952273734\n16.937143014920995 17.26292101980388 11.510895004772628\n12.74124101980388 11.510895004772628 14.714616985079005\n11.510895004772628 16.937143014920995 17.26292101980388\n12.74124101980388 2.4675350047726274 14.714616985079005\n2.4675350047726274 7.893783014920994 8.21956101980388\n2.4675350047726274 7.893783014920994 17.26292101980388\n2.4675350047726274 16.937143014920995 8.21956101980388\n2.4675350047726274 16.937143014920995 17.26292101980388\n11.510895004772628 7.893783014920994 8.21956101980388\n11.510895004772628 7.893783014920994 17.26292101980388\n11.510895004772628 16.937143014920995 8.21956101980388\n16.032575004772628 16.937143014920995 5.345478980196121\n5.6712569850790056 0.8237989801961206 6.989215004772627\n16.032575004772628 14.714616985079005 9.86715898019612\n5.6712569850790056 0.8237989801961206 16.032575004772628\n5.6712569850790056 9.86715898019612 16.032575004772628\n14.714616985079005 0.8237989801961206 6.989215004772627\n14.714616985079005 0.8237989801961206 16.032575004772628\n14.714616985079005 9.86715898019612 6.989215004772627\n14.714616985079005 9.86715898019612 16.032575004772628\n5.345478980196121 6.989215004772627 7.893783014920994\n5.345478980196121 6.989215004772627 16.937143014920995\n5.345478980196121 16.032575004772628 7.893783014920994\n5.345478980196121 16.032575004772628 16.937143014920995\n5.6712569850790056 9.86715898019612 6.989215004772627\n14.38883898019612 6.989215004772627 7.893783014920994\n16.032575004772628 14.714616985079005 0.8237989801961206\n16.032575004772628 5.6712569850790056 0.8237989801961206\n5.345478980196121 6.575824995227372 3.3721030149209943\n5.345478980196121 6.575824995227372 12.415463014920995\n5.345478980196121 15.619184995227371 3.3721030149209943\n5.345478980196121 15.619184995227371 12.415463014920995\n14.38883898019612 6.575824995227372 3.3721030149209943\n14.38883898019612 6.575824995227372 12.415463014920995\n14.38883898019612 15.619184995227371 3.3721030149209943\n14.38883898019612 15.619184995227371 12.415463014920995\n6.575824995227372 3.3721030149209943 5.345478980196121\n16.032575004772628 5.6712569850790056 9.86715898019612\n6.575824995227372 3.3721030149209943 14.38883898019612\n6.575824995227372 12.415463014920995 14.38883898019612\n15.619184995227371 3.3721030149209943 5.345478980196121\n15.619184995227371 3.3721030149209943 14.38883898019612\n15.619184995227371 12.415463014920995 5.345478980196121\n15.619184995227371 12.415463014920995 14.38883898019612\n6.989215004772627 5.6712569850790056 0.8237989801961206\n6.989215004772627 5.6712569850790056 9.86715898019612\n6.989215004772627 14.714616985079005 0.8237989801961206\n6.989215004772627 14.714616985079005 9.86715898019612\n6.575824995227372 12.415463014920995 5.345478980196121\n14.38883898019612 6.989215004772627 16.937143014920995\n14.38883898019612 16.032575004772628 7.893783014920994\n14.38883898019612 16.032575004772628 16.937143014920995\n1.1495769850790056 0.8237989801961206 15.619184995227371\n1.1495769850790056 9.86715898019612 6.575824995227372\n1.1495769850790056 9.86715898019612 15.619184995227371\n10.192936985079005 0.8237989801961206 6.575824995227372\n10.192936985079005 0.8237989801961206 15.619184995227371\n10.192936985079005 9.86715898019612 6.575824995227372\n10.192936985079005 9.86715898019612 15.619184995227371\n8.21956101980388 2.0541449952273734 3.3721030149209943\n8.21956101980388 2.0541449952273734 12.415463014920995\n1.1495769850790056 0.8237989801961206 6.575824995227372\n8.21956101980388 11.097504995227373 3.3721030149209943\n17.26292101980388 2.0541449952273734 3.3721030149209943\n17.26292101980388 2.0541449952273734 12.415463014920995\n17.26292101980388 11.097504995227373 3.3721030149209943\n17.26292101980388 11.097504995227373 12.415463014920995\n3.697881019803879 2.4675350047726274 5.6712569850790056\n3.697881019803879 2.4675350047726274 14.714616985079005\n3.697881019803879 11.510895004772628 5.6712569850790056\n3.697881019803879 11.510895004772628 14.714616985079005\n12.74124101980388 2.4675350047726274 5.6712569850790056\n8.21956101980388 11.097504995227373 12.415463014920995\n9.86715898019612 15.619184995227371 10.192936985079005\n9.86715898019612 15.619184995227371 1.1495769850790056\n9.86715898019612 6.575824995227372 10.192936985079005\n7.893783014920994 5.345478980196121 6.989215004772627\n7.893783014920994 5.345478980196121 16.032575004772628\n7.893783014920994 14.38883898019612 6.989215004772627\n7.893783014920994 14.38883898019612 16.032575004772628\n16.937143014920995 5.345478980196121 6.989215004772627\n16.937143014920995 5.345478980196121 16.032575004772628\n16.937143014920995 14.38883898019612 6.989215004772627\n16.937143014920995 14.38883898019612 16.032575004772628\n5.6712569850790056 3.697881019803879 2.4675350047726274\n5.6712569850790056 3.697881019803879 11.510895004772628\n5.6712569850790056 12.74124101980388 2.4675350047726274\n5.6712569850790056 12.74124101980388 11.510895004772628\n14.714616985079005 3.697881019803879 2.4675350047726274\n14.714616985079005 3.697881019803879 11.510895004772628\n14.714616985079005 12.74124101980388 2.4675350047726274\n14.714616985079005 12.74124101980388 11.510895004772628\n0.8237989801961206 6.575824995227372 1.1495769850790056\n0.8237989801961206 6.575824995227372 10.192936985079005\n0.8237989801961206 15.619184995227371 1.1495769850790056\n0.8237989801961206 15.619184995227371 10.192936985079005\n9.86715898019612 6.575824995227372 1.1495769850790056\n12.74124101980388 11.510895004772628 5.6712569850790056\n16.032575004772628 16.937143014920995 14.38883898019612\n""Na8Si8Au24\n1.0\n9.043363136141522 -0.0 -0.0\n-0.0 9.043363136141522 -0.0\n-0.0 0.0 9.043363136141522\nNa Si Au\n8 8 24\nCartesian\n0.8865060322961256 0.8865060322961256 0.8865060322961256\n3.635173967703873 8.156853967703874 5.4081860322961255\n5.4081860322961255 3.635173967703873 8.156853967703874\n8.156853967703874 5.4081860322961255 3.635173967703873\n8.156853967703874 8.156853967703874 8.156853967703874\n5.4081860322961255 0.8865060322961256 3.635173967703873\n3.635173967703873 5.4081860322961255 0.8865060322961256\n0.8865060322961256 3.635173967703873 5.4081860322961255\n3.3985887463915434 1.1230912536084583 7.9202687463915415\n3.3985887463915434 3.3985887463915434 3.3985887463915434\n7.9202687463915415 1.1230912536084583 5.644771253608458\n1.1230912536084583 5.644771253608458 7.9202687463915415\n5.644771253608458 5.644771253608458 5.644771253608458\n7.9202687463915415 3.3985887463915434 1.1230912536084583\n1.1230912536084583 7.9202687463915415 3.3985887463915434\n5.644771253608458 7.9202687463915415 1.1230912536084583\n3.3721030149209943 8.219561019803876 2.054144995227374\n3.6978810198038774 2.054144995227374 1.1495769850790065\n1.1495769850790065 3.6978810198038774 2.054144995227374\n3.3721030149209943 5.345478980196122 6.575824995227374\n8.219561019803876 2.4675350047726266 7.893783014920996\n7.893783014920996 8.219561019803876 2.4675350047726266\n0.8237989801961243 6.989215004772626 5.671256985079004\n6.575824995227374 1.1495769850790065 0.8237989801961243\n2.054144995227374 3.3721030149209943 8.219561019803876\n2.4675350047726266 5.671256985079004 3.6978810198038774\n3.6978810198038774 2.4675350047726266 5.671256985079004\n2.4675350047726266 7.893783014920996 8.219561019803876\n1.1495769850790065 0.8237989801961243 6.575824995227374\n0.8237989801961243 6.575824995227374 1.1495769850790065\n5.671256985079004 3.6978810198038774 2.4675350047726266\n7.893783014920996 5.345478980196122 6.989215004772626\n5.345478980196122 6.989215004772626 7.893783014920996\n5.671256985079004 0.8237989801961243 6.989215004772626\n2.054144995227374 1.1495769850790065 3.6978810198038774\n6.989215004772626 5.671256985079004 0.8237989801961243\n6.575824995227374 3.3721030149209943 5.345478980196122\n5.345478980196122 6.575824995227374 3.3721030149209943\n8.219561019803876 2.054144995227374 3.3721030149209943\n6.989215004772626 7.893783014920996 5.345478980196122\n""CIF file written using JARVIS-Tools package.\ndata_NaSiAu3\n_symmetry_space_group_name_H-M 'Pa-3'\n_cell_length_a 9.04336\n_cell_length_b 9.04336\n_cell_length_c 9.04336\n_cell_angle_alpha 90\n_cell_angle_beta 90\n_cell_angle_gamma 90\n\n_symmetry_Int_Tables_number 205\n_chemical_formula_structural NaSiAu3\n_chemical_formula_sum Na8Si8Au24\n_cell_volume 739.5880933833176\n_cell_formula_units_Z 8\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_fract_occupancy\n Au Au1 1 0.27286 0.87288 0.90891 1\n Au Au2 1 0.87288 0.59109 0.77286 1\n Au Au3 1 0.62712 0.40891 0.27286 1\n Au Au4 1 0.09109 0.72714 0.12712 1\n Au Au5 1 0.12712 0.09109 0.72714 1\n Au Au6 1 0.90891 0.22714 0.37288 1\n Au Au7 1 0.40891 0.27286 0.62712 1\n Au Au8 1 0.37288 0.90891 0.22714 1\n Au Au9 1 0.59109 0.77286 0.87288 1\n Au Au10 1 0.27286 0.62712 0.40891 1\n Au Au11 1 0.72714 0.12712 0.09109 1\n Au Au12 1 0.09109 0.77286 0.62712 1\n Au Au13 1 0.87288 0.90891 0.27286 1\n Au Au14 1 0.90891 0.27286 0.87288 1\n Au Au15 1 0.37288 0.59109 0.72714 1\n Au Au16 1 0.12712 0.40891 0.22714 1\n Au Au17 1 0.40891 0.22714 0.12712 1\n Au Au18 1 0.22714 0.37288 0.90891 1\n Au Au19 1 0.62712 0.09109 0.77286 1\n Au Au20 1 0.77286 0.87288 0.59109 1\n Au Au21 1 0.77286 0.62712 0.09109 1\n Au Au22 1 0.72714 0.37288 0.59109 1\n Au Au23 1 0.59109 0.72714 0.37288 1\n Au Au24 1 0.22714 0.12712 0.40891 1\n Na Na1 1 0.40197 0.90197 0.59803 1\n Na Na2 1 0.59803 0.40197 0.90197 1\n Na Na3 1 0.90197 0.59803 0.40197 1\n Na Na4 1 0.90197 0.90197 0.90197 1\n Na Na5 1 0.59803 0.09803 0.40197 1\n Na Na6 1 0.40197 0.59803 0.09803 1\n Na Na7 1 0.09803 0.40197 0.59803 1\n Na Na8 1 0.09803 0.09803 0.09803 1\n Si Si1 1 0.62419 0.62419 0.62419 1\n Si Si2 1 0.62419 0.87581 0.12419 1\n Si Si3 1 0.87581 0.12419 0.62419 1\n Si Si4 1 0.12419 0.62419 0.87581 1\n Si Si5 1 0.37581 0.37581 0.37581 1\n Si Si6 1 0.37581 0.12419 0.87581 1\n Si Si7 1 0.12419 0.87581 0.37581 1\n Si Si8 1 0.87581 0.37581 0.12419 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