135020'5,10,15,20,25,30,35,40,45''-146.61870907,-149.82415483,-149.88782139,-149.88791801,-149.88789953,-149.88781212,-149.88785775,-149.88777651,-149.88784086''500,550,600,650,700,750,800,850,900,950,1000,1050,1100,1150,1200,1250,1300,1350,1400,1450,1500,1550,1600''-149.814073,-149.82415483,-149.85730406,-149.8871476,-149.91377473,-149.92835237,-149.93629036,-149.93817906,-149.9387384,-149.93954586,-149.94029709,-149.94180986,-149.94360772,-149.94494401,-149.94635052,-149.94735514,-149.94818661,-149.94853491,-149.94867634,-149.94872825,-149.94875625,-149.94881676,-149.94892515'
/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-557689_PBEBO'https://www.materialsproject.org/materials/mp-557689''/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-557689_PBEBO'JARVIS-ID'JARVIS-ID'JARVIS-DFT-VASP'JARVIS-DFT-VASP'bulk'bulk'"11.321833935403802,21.467342409562498,21.467923675102014,21.468037391932974,22.460946470489663,22.461090091833707,22.46226733691092,22.756118635783615,26.07738988013608,26.079380876253293,26.07969502975047,28.509464871766664,28.50978198604855,28.512112252424416,34.222910772856146,34.22564488357435,34.22606197734291,37.02644279451059,37.02648989844048,41.01027907281548,41.010456411617234,41.011756423692134,41.01219754062255,41.01348519904769,41.013748974221585,43.73829104586787,43.73952180801656,43.73976259065711,66.72944863669255,66.72952807938547,66.72954126793542""7.8154136736979165,4.139300272152387,4.13918951066409,4.139167842365565,3.95838788424578,3.9583628983857917,3.9581581047338914,3.9077068368489583,3.417061538316845,3.416805186304746,3.4167647408725,3.1308513175836006,3.13081721462882,3.1305666377413117,2.6201145102120336,2.6199114632111336,2.6198804909042765,2.4279149356965415,2.427911955227531,2.200796244676825,2.2007871377334327,2.2007203802071222,2.2006977291905288,2.200631611769982,2.2006180682258956,2.0696501360761936,2.069594755332045,2.0695839211827827,1.4017577519539497,1.4017562761763198,1.4017560311778534""17.9772547329649,1.6092276982391072,1.6091098339985728,1.6090867766786343,2.6440230757362415,2.6439823495201438,2.643648554652096,5.599717085816957,3.579808352839783,3.579026545100215,3.5789032047958136,1.0431180462806169,1.0430892816598103,1.042877942122922,3.802240237743514,3.80133713417182,3.8011993874618155,3.516057071936002,1.7580224321743616,0.8703924072175279,0.8703788753630456,0.8702796851108792,0.8702460310340313,0.8701478003286569,0.870127679449307,1.7929086529270113,1.7927433813624039,1.7927110502447003,1.129527011139324,1.1295223743733702,1.1295216046062413"JVASP-25593"DFT-SCF,JVASP-25593.zip,https://ndownloader.figshare.com/files/23290880;""JVASP-25593"CaAl2B2O7"CaAl2B2O7"Ca,Al,B,O"Ca,Al,B,O"4OptB88vdW"OptB88vdW"-3.06051-6.25125167-3mR-3ctrigonal4.864.8646.8990.090.0120.015.8815.8815.8817.5917.5917.5924722.369"n;a""Ca,2.024,5.869,0.225,0.0,8.117;Ca,2.024,5.869,0.225,0.0,8.117;Al,0.311,0.417,0.000,0.0,0.728;Al,0.311,0.417,0.000,0.0,0.728;Al,0.311,0.417,0.000,0.0,0.728;Al,0.311,0.417,0.000,0.0,0.728;B,0.712,1.420,0.000,0.0,2.132;B,0.712,1.420,0.000,0.0,2.132;B,0.712,1.420,0.000,0.0,2.132;B,0.712,1.420,0.000,0.0,2.132;O,1.549,3.682,0.000,0.0,5.231;O,1.553,3.673,0.000,0.0,5.226;O,1.553,3.673,0.000,0.0,5.226;O,1.554,3.666,0.000,0.0,5.220;O,1.549,3.682,0.000,0.0,5.231;O,1.548,3.674,0.000,0.0,5.222;O,1.551,3.667,0.000,0.0,5.218;O,1.551,3.667,0.000,0.0,5.218;O,1.547,3.682,0.000,0.0,5.229;O,1.548,3.674,0.000,0.0,5.222;O,1.554,3.666,0.000,0.0,5.220;O,1.547,3.629,0.000,0.0,5.175;O,1.547,3.682,0.000,0.0,5.229;O,1.547,3.629,0.000,0.0,5.175"319.1410.328"648\n7.2837 -12.61575 0.0 7.2837 12.61575 0.0 0.0 0.0 46.88666\nCa -6.879 0.0 23.7689\nCa -4.4512 4.2053 23.7689\nCa -2.0233 8.4105 23.7689\nCa -4.4512 -4.2052 23.7689\nCa -2.0233 0.0 23.7689\nCa 0.4046 4.2053 23.7689\nCa -2.0233 -8.4105 23.7689\nCa 0.4046 -4.2052 23.7689\nCa 2.8325 0.0 23.7689\nCa -4.4512 -1.4017 15.9545\nCa -2.0232 2.8035 15.9545\nCa 0.4046 7.0088 15.9545\nCa -2.0232 -5.607 15.9545\nCa 0.4046 -1.4017 15.9545\nCa 2.8326 2.8035 15.9545\nCa 0.4046 -9.8122 15.9545\nCa 2.8326 -5.607 15.9545\nCa 5.2604 -1.4017 15.9545\nAl -4.4512 1.4018 21.5544\nAl -2.0232 5.607 21.5544\nAl 0.4046 9.8122 21.5544\nAl -2.0232 -2.8035 21.5544\nAl 0.4046 1.4018 21.5544\nAl 2.8326 5.607 21.5544\nAl 0.4046 -7.0087 21.5544\nAl 2.8326 -2.8035 21.5544\nAl 5.2604 1.4018 21.5544\nAl -6.879 0.0 13.74\nAl -4.4512 4.2053 13.74\nAl -2.0233 8.4105 13.74\nAl -4.4512 -4.2052 13.74\nAl -2.0233 0.0 13.74\nAl 0.4046 4.2053 13.74\nAl -2.0233 -8.4105 13.74\nAl 0.4046 -4.2052 13.74\nAl 2.8325 0.0 13.74\nAl -6.879 0.0 10.3546\nAl -4.4512 4.2053 10.3546\nAl -2.0233 8.4105 10.3546\nAl -4.4512 -4.2052 10.3546\nAl -2.0233 0.0 10.3546\nAl 0.4046 4.2053 10.3546\nAl -2.0233 -8.4105 10.3546\nAl 0.4046 -4.2052 10.3546\nAl 2.8325 0.0 10.3546\nAl -4.4512 1.4018 18.169\nAl -2.0233 5.607 18.169\nAl 0.4046 9.8122 18.169\nAl -2.0233 -2.8035 18.169\nAl 0.4046 1.4018 18.169\nAl 2.8325 5.607 18.169\nAl 0.4046 -7.0087 18.169\nAl 2.8325 -2.8035 18.169\nAl 5.2604 1.4018 18.169\nB -4.4512 -1.4017 22.2593\nB -2.0232 2.8035 22.2593\nB 0.4046 7.0088 22.2593\nB -2.0232 -5.607 22.2593\nB 0.4046 -1.4017 22.2593\nB 2.8326 2.8035 22.2593\nB 0.4046 -9.8122 22.2593\nB 2.8326 -5.607 22.2593\nB 5.2604 -1.4017 22.2593\nB -6.879 0.0 17.4641\nB -4.4512 4.2053 17.4641\nB -2.0233 8.4105 17.4641\nB -4.4512 -4.2052 17.4641\nB -2.0233 0.0 17.4641\nB 0.4046 4.2053 17.4641\nB -2.0233 -8.4105 17.4641\nB 0.4046 -4.2052 17.4641\nB 2.8325 0.0 17.4641\nB -4.4512 -1.4017 9.6497\nB -2.0232 2.8035 9.6497\nB 0.4046 7.0087 9.6497\nB -2.0232 -5.607 9.6497\nB 0.4046 -1.4017 9.6497\nB 2.8326 2.8035 9.6497\nB 0.4046 -9.8122 9.6497\nB 2.8326 -5.607 9.6497\nB 5.2604 -1.4017 9.6497\nB -4.4512 1.4018 14.4449\nB -2.0232 5.607 14.4449\nB 0.4046 9.8122 14.4449\nB -2.0232 -2.8035 14.4449\nB 0.4046 1.4018 14.4449\nB 2.8326 5.607 14.4449\nB 0.4046 -7.0087 14.4449\nB 2.8326 -2.8035 14.4449\nB 5.2604 1.4018 14.4449\nO -4.9991 2.6677 14.4898\nO -2.5712 6.873 14.4898\nO -0.1433 11.0782 14.4898\nO -2.5712 -1.5375 14.4898\nO -0.1433 2.6677 14.4898\nO 2.2846 6.873 14.4898\nO -0.1433 -5.7428 14.4898\nO 2.2846 -1.5375 14.4898\nO 4.7125 2.6677 14.4898\nO -5.8215 -1.5602 22.3042\nO -3.3936 2.645 22.3042\nO -0.9657 6.8503 22.3042\nO -3.3936 -5.7655 22.3042\nO -0.9657 -1.5602 22.3042\nO 1.4622 2.645 22.3042\nO -0.9657 -9.9707 22.3042\nO 1.4622 -5.7655 22.3042\nO 3.8901 -1.5602 22.3042\nO -3.0808 -1.2433 9.6048\nO -0.6529 2.962 9.6048\nO 1.775 7.1672 9.6048\nO -0.6529 -5.4485 9.6048\nO 1.775 -1.2433 9.6048\nO 4.2029 2.962 9.6048\nO 1.775 -9.6538 9.6048\nO 4.2029 -5.4485 9.6048\nO 6.6308 -1.2433 9.6048\nO -3.3936 0.1585 17.4192\nO -0.9657 4.3637 17.4192\nO 1.4622 8.569 17.4192\nO -0.9657 -4.0468 17.4192\nO 1.4622 0.1585 17.4192\nO 3.8901 4.3637 17.4192\nO 1.4622 -8.252 17.4192\nO 3.8901 -4.0468 17.4192\nO 6.318 0.1585 17.4192\nO -3.9032 2.9393 17.4192\nO -1.4753 7.1445 17.4192\nO 0.9526 11.3498 17.4192\nO -1.4753 -1.266 17.4192\nO 0.9526 2.9393 17.4192\nO 3.3805 7.1445 17.4192\nO 0.9526 -5.4712 17.4192\nO 3.3805 -1.266 17.4192\nO 5.8084 2.9393 17.4192\nO -5.2735 0.2942 14.4898\nO -2.8456 4.4995 14.4898\nO -0.4177 8.7047 14.4898\nO -2.8456 -3.911 14.4898\nO -0.4177 0.2942 14.4898\nO 2.0102 4.4995 14.4898\nO -0.4177 -8.1163 14.4898\nO 2.0102 -3.911 14.4898\nO 4.4381 0.2942 14.4898\nO -3.6288 -2.5093 22.3042\nO -1.2009 1.696 22.3042\nO 1.227 5.9012 22.3042\nO -1.2009 -6.7145 22.3042\nO 1.227 -2.5093 22.3042\nO 3.6549 1.696 22.3042\nO 1.227 -10.9198 22.3042\nO 3.6549 -6.7145 22.3042\nO 6.0828 -2.5093 22.3042\nO -5.2735 -0.2942 9.6048\nO -2.8456 3.911 9.6048\nO -0.4177 8.1163 9.6048\nO -2.8456 -4.4995 9.6048\nO -0.4177 -0.2942 9.6048\nO 2.0102 3.911 9.6048\nO -0.4177 -8.7047 9.6048\nO 2.0102 -4.4995 9.6048\nO 4.4381 -0.2942 9.6048\nO -3.9032 -0.1358 22.3042\nO -1.4753 4.0695 22.3042\nO 0.9526 8.2747 22.3042\nO -1.4753 -4.341 22.3042\nO 0.9526 -0.1358 22.3042\nO 3.3805 4.0695 22.3042\nO 0.9526 -8.5463 22.3042\nO 3.3805 -4.341 22.3042\nO 5.8084 -0.1358 22.3042\nO -6.0567 1.1075 17.4192\nO -3.6288 5.3128 17.4192\nO -1.2009 9.518 17.4192\nO -3.6288 -3.0977 17.4192\nO -1.2009 1.1075 17.4192\nO 1.227 5.3128 17.4192\nO -1.2009 -7.303 17.4192\nO 1.227 -3.0977 17.4192\nO 3.6549 1.1075 17.4192\nO -3.0808 1.2433 14.4898\nO -0.6529 5.4485 14.4898\nO 1.775 9.6538 14.4898\nO -0.6529 -2.962 14.4898\nO 1.775 1.2433 14.4898\nO 4.2029 5.4485 14.4898\nO 1.775 -7.1672 14.4898\nO 4.2029 -2.962 14.4898\nO 6.6308 1.2433 14.4898\nO -4.4512 1.4018 19.8617\nO -2.0232 5.607 19.8617\nO 0.4046 9.8122 19.8617\nO -2.0232 -2.8035 19.8617\nO 0.4046 1.4018 19.8617\nO 2.8326 5.607 19.8617\nO 0.4046 -7.0087 19.8617\nO 2.8326 -2.8035 19.8617\nO 5.2604 1.4018 19.8617\nO -4.9991 -2.6677 9.6048\nO -2.5712 1.5375 9.6048\nO -0.1433 5.7428 9.6048\nO -2.5712 -6.873 9.6048\nO -0.1433 -2.6677 9.6048\nO 2.2846 1.5375 9.6048\nO -0.1433 -11.0782 9.6048\nO 2.2846 -6.873 9.6048\nO 4.7125 -2.6677 9.6048\nO -6.879 0.0 12.0473\nO -4.4512 4.2053 12.0473\nO -2.0233 8.4105 12.0473\nO -4.4512 -4.2052 12.0473\nO -2.0233 0.0 12.0473\nO 0.4046 4.2053 12.0473\nO -2.0233 -8.4105 12.0473\nO 0.4046 -4.2052 12.0473\nO 2.8325 0.0 12.0473\nCa -4.4512 -1.4017 39.3978\nCa -2.0232 2.8035 39.3978\nCa 0.4046 7.0088 39.3978\nCa -2.0232 -5.607 39.3978\nCa 0.4046 -1.4017 39.3978\nCa 2.8326 2.8035 39.3978\nCa 0.4046 -9.8122 39.3978\nCa 2.8326 -5.607 39.3978\nCa 5.2604 -1.4017 39.3978\nCa -4.4512 1.4018 31.5834\nCa -2.0233 5.607 31.5834\nCa 0.4046 9.8122 31.5834\nCa -2.0233 -2.8035 31.5834\nCa 0.4046 1.4018 31.5834\nCa 2.8325 5.607 31.5834\nCa 0.4046 -7.0087 31.5834\nCa 2.8325 -2.8035 31.5834\nCa 5.2604 1.4018 31.5834\nAl -6.879 0.0 37.1833\nAl -4.4512 4.2053 37.1833\nAl -2.0233 8.4105 37.1833\nAl -4.4512 -4.2052 37.1833\nAl -2.0233 0.0 37.1833\nAl 0.4046 4.2053 37.1833\nAl -2.0233 -8.4105 37.1833\nAl 0.4046 -4.2052 37.1833\nAl 2.8325 0.0 37.1833\nAl -4.4512 -1.4017 29.3688\nAl -2.0232 2.8035 29.3688\nAl 0.4046 7.0088 29.3688\nAl -2.0232 -5.607 29.3688\nAl 0.4046 -1.4017 29.3688\nAl 2.8326 2.8035 29.3688\nAl 0.4046 -9.8122 29.3688\nAl 2.8326 -5.607 29.3688\nAl 5.2604 -1.4017 29.3688\nAl -4.4512 -1.4017 25.9835\nAl -2.0232 2.8035 25.9835\nAl 0.4046 7.0088 25.9835\nAl -2.0232 -5.607 25.9835\nAl 0.4046 -1.4017 25.9835\nAl 2.8326 2.8035 25.9835\nAl 0.4046 -9.8122 25.9835\nAl 2.8326 -5.607 25.9835\nAl 5.2604 -1.4017 25.9835\nAl -6.8791 0.0 33.7979\nAl -4.4512 4.2053 33.7979\nAl -2.0233 8.4105 33.7979\nAl -4.4512 -4.2052 33.7979\nAl -2.0233 0.0 33.7979\nAl 0.4046 4.2053 33.7979\nAl -2.0233 -8.4105 33.7979\nAl 0.4046 -4.2052 33.7979\nAl 2.8325 0.0 33.7979\nB -4.4512 1.4018 37.8882\nB -2.0233 5.607 37.8882\nB 0.4046 9.8122 37.8882\nB -2.0233 -2.8035 37.8882\nB 0.4046 1.4018 37.8882\nB 2.8325 5.607 37.8882\nB 0.4046 -7.0087 37.8882\nB 2.8325 -2.8035 37.8882\nB 5.2604 1.4018 37.8882\nB -4.4512 -1.4017 33.093\nB -2.0232 2.8035 33.093\nB 0.4046 7.0088 33.093\nB -2.0232 -5.607 33.093\nB 0.4046 -1.4017 33.093\nB 2.8326 2.8035 33.093\nB 0.4046 -9.8122 33.093\nB 2.8326 -5.607 33.093\nB 5.2604 -1.4017 33.093\nB -4.4511 1.4018 25.2786\nB -2.0232 5.607 25.2786\nB 0.4046 9.8122 25.2786\nB -2.0232 -2.8035 25.2786\nB 0.4046 1.4018 25.2786\nB 2.8326 5.607 25.2786\nB 0.4046 -7.0087 25.2786\nB 2.8326 -2.8035 25.2786\nB 5.2604 1.4018 25.2786\nB -6.879 0.0 30.0737\nB -4.4512 4.2053 30.0737\nB -2.0233 8.4105 30.0737\nB -4.4512 -4.2052 30.0737\nB -2.0233 0.0 30.0737\nB 0.4046 4.2053 30.0737\nB -2.0233 -8.4105 30.0737\nB 0.4046 -4.2052 30.0737\nB 2.8325 0.0 30.0737\nO -4.9991 -2.9393 30.1186\nO -2.5712 1.266 30.1186\nO -0.1433 5.4712 30.1186\nO -2.5712 -7.1445 30.1186\nO -0.1433 -2.9393 30.1186\nO 2.2846 1.266 30.1186\nO -0.1433 -11.3498 30.1186\nO 2.2846 -7.1445 30.1186\nO 4.7125 -2.9393 30.1186\nO -5.8215 1.2433 37.9331\nO -3.3936 5.4485 37.9331\nO -0.9657 9.6538 37.9331\nO -3.3936 -2.962 37.9331\nO -0.9657 1.2433 37.9331\nO 1.4622 5.4485 37.9331\nO -0.9657 -7.1672 37.9331\nO 1.4622 -2.962 37.9331\nO 3.8901 1.2433 37.9331\nO -3.0808 1.5602 25.2337\nO -0.6529 5.7655 25.2337\nO 1.775 9.9707 25.2337\nO -0.6529 -2.645 25.2337\nO 1.775 1.5602 25.2337\nO 4.2029 5.7655 25.2337\nO 1.775 -6.8503 25.2337\nO 4.2029 -2.645 25.2337\nO 6.6308 1.5602 25.2337\nO -5.8215 -1.2433 33.0481\nO -3.3936 2.962 33.0481\nO -0.9657 7.1672 33.0481\nO -3.3936 -5.4485 33.0481\nO -0.9657 -1.2433 33.0481\nO 1.4622 2.962 33.0481\nO -0.9657 -9.6538 33.0481\nO 1.4622 -5.4485 33.0481\nO 3.8901 -1.2433 33.0481\nO -3.9032 -2.6677 33.0481\nO -1.4753 1.5375 33.0481\nO 0.9526 5.7428 33.0481\nO -1.4753 -6.873 33.0481\nO 0.9526 -2.6677 33.0481\nO 3.3805 1.5375 33.0481\nO 0.9526 -11.0782 33.0481\nO 3.3805 -6.873 33.0481\nO 5.8084 -2.6677 33.0481\nO -2.8456 -1.1075 30.1186\nO -0.4177 3.0977 30.1186\nO 2.0102 7.303 30.1186\nO -0.4177 -5.3128 30.1186\nO 2.0102 -1.1075 30.1186\nO 4.4381 3.0977 30.1186\nO 2.0102 -9.518 30.1186\nO 4.4381 -5.3128 30.1186\nO 6.866 -1.1075 30.1186\nO -3.6288 0.2942 37.9331\nO -1.2009 4.4995 37.9331\nO 1.227 8.7047 37.9331\nO -1.2009 -3.911 37.9331\nO 1.227 0.2942 37.9331\nO 3.6549 4.4995 37.9331\nO 1.227 -8.1163 37.9331\nO 3.6549 -3.911 37.9331\nO 6.0828 0.2942 37.9331\nO -5.2735 2.5093 25.2337\nO -2.8456 6.7145 25.2337\nO -0.4177 10.9198 25.2337\nO -2.8456 -1.696 25.2337\nO -0.4177 2.5093 25.2337\nO 2.0102 6.7145 25.2337\nO -0.4177 -5.9012 25.2337\nO 2.0102 -1.696 25.2337\nO 4.4381 2.5093 25.2337\nO -3.9032 2.6677 37.9331\nO -1.4753 6.873 37.9331\nO 0.9526 11.0782 37.9331\nO -1.4753 -1.5375 37.9331\nO 0.9526 2.6677 37.9331\nO 3.3805 6.873 37.9331\nO 0.9526 -5.7428 37.9331\nO 3.3805 -1.5375 37.9331\nO 5.8084 2.6677 37.9331\nO -3.6288 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32.72250978446928\n5.91335643245988 7.167204644022365 32.72250978446928\n3.4854564324598805 2.9619546440223656 32.72250978446928\n1.0575564324598805 -1.2432953559776339 32.72250978446928\n13.509843567540118 1.5602046440223674 24.908066451135955\n11.081943567540119 -2.645045355977633 24.908066451135955\n8.654043567540118 -6.850295355977632 24.908066451135955\n11.081943567540119 5.765454644022367 24.908066451135955\n8.654043567540118 1.5602046440223671 24.908066451135955\n6.226143567540118 -2.645045355977633 24.908066451135955\n8.654043567540118 9.970704644022366 24.908066451135955\n8.34125643245988 2.9619546440223665 32.72250978446928\n12.139499999999998 1.4017500000000007 42.979438333333334\n""Ca2Al4B4O4\n1.0\n4.789527566919365 -0.0056494279812697 15.138762618135837\n2.332961763999119 4.182929057813395 15.138762617998223\n-0.0096329223408447 -0.0056494267191714 15.878337296487226\nCa Al B O\n2 4 4 14\nCartesian\n0.0 0.0 0.0\n3.55643 2.0858149999999998 23.07793\n2.035001173486825 1.1935103383663996 13.205268944320185\n5.591431173486825 3.2793253383663985 36.28319894432018\n5.077858826513175 2.978119661633601 32.950591055679816\n1.5214288265131743 0.8923046616335998 9.87266105567981\n4.512891198426936 2.646771103338701 29.284475492254504\n6.156398801573064 3.610673896661299 39.94931450774549\n2.5999688015730644 1.5248588966612993 16.871384507745496\n0.9564611984269352 0.5609561033387012 6.2065454922545005\n1.778215 1.0429074999999999 11.538965\n2.3101480707103077 0.4014736800816485 21.9342957080007\n4.614423973057667 0.5268855731196253 24.54371412779318\n5.044099337167214 3.911727478749014 29.133885708000772\n1.7653447090534724 2.6240005731186558 16.855060488879644\n5.347515290946527 1.5476294268813426 29.300799511120353\n3.1674894103007003 2.492938680079321 29.551315872206956\n1.9187700592382007 2.3513675212523464 24.79423048887945\n4.802711929289692 3.7701563199183505 24.221564291999293\n3.9453705896992997 1.6786913199206794 16.604544127793048\n2.068760662832787 0.2599025212509868 17.021974291999232\n5.1940899407618 1.820262478747654 21.36162951112055\n2.498436026942332 3.644744426880374 21.612145872206817\n5.334645 3.1287225 34.616895\n""CIF file written using JARVIS-Tools package.\ndata_CaAl2B2O7\n_symmetry_space_group_name_H-M 'R-3c'\n_cell_length_a 15.8783\n_cell_length_b 15.8783\n_cell_length_c 15.8783\n_cell_angle_alpha 17.5908\n_cell_angle_beta 17.5908\n_cell_angle_gamma 17.5908\n\n_symmetry_Int_Tables_number 167\n_chemical_formula_structural CaAl2B2O7\n_chemical_formula_sum Ca2Al4B4O4\n_cell_volume 319.140839105742\n_cell_formula_units_Z 2\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 Al Al1 1 0.28610 0.28610 0.28610 1\n Al Al2 1 0.78610 0.78610 0.78610 1\n Al Al3 1 0.71390 0.71390 0.71390 1\n Al Al4 1 0.21390 0.21390 0.21390 1\n B B1 1 0.63447 0.63447 0.63447 1\n B B2 1 0.86553 0.86553 0.86553 1\n B B3 1 0.36553 0.36553 0.36553 1\n B B4 1 0.13447 0.13447 0.13447 1\n Ca Ca1 1 -0.00000 0.00000 0.00000 1\n Ca Ca2 1 0.50000 0.50000 0.50000 1\n O O1 1 0.25000 0.25000 0.25000 1\n O O2 1 0.43647 0.09775 0.87206 1\n O O3 1 0.90225 0.12794 0.56353 1\n O O4 1 0.59775 0.93647 0.37206 1\n O O5 1 0.06353 0.62794 0.40225 1\n O O6 1 0.93647 0.37206 0.59775 1\n O O7 1 0.37206 0.59775 0.93647 1\n O O8 1 0.12794 0.56353 0.90225 1\n O O9 1 0.56353 0.90225 0.12794 1\n O O10 1 0.62794 0.40225 0.06353 1\n O O11 1 0.40225 0.06353 0.62794 1\n O O12 1 0.87206 0.43647 0.09775 1\n O O13 1 0.09775 0.87206 0.43647 1\n O O14 1 0.75000 0.75000 0.75000 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