100035'5,10,15,20,25,30,35,40,45,50,55,60''79.22965918,16.11078401,15.25573728,15.10898462,15.0727262,15.07111795,15.0707724,15.07058523,15.07047925,15.07054663,15.07056501,15.07052215''500,550,600,650,700,750,800,850,900,950,1000,1050,1100,1150,1200,1250''16.10838695,16.11078401,16.11309895,16.11449573,16.11433793,16.11452648,16.11445536,16.11417453,16.11388696,16.11329615,16.11395402,16.1136645,16.11297547,16.11248798,16.11234725,16.11251535'
/rk2/knc6/JARVIS-DFT/2DSF-bulk/mp-624399_PBEBO'https://www.materialsproject.org/materials/mp-624399''/rk2/knc6/JARVIS-DFT/2DSF-bulk/mp-624399_PBEBO'JARVIS-ID'JARVIS-ID'JARVIS-DFT-VASP'JARVIS-DFT-VASP'bulk'bulk'"24.661936850462233,24.662376532542428,24.66281034803942,25.04232163224636,25.04275505695871,25.0431826988004,42.16303707376771,42.163846103771206,42.164666047983054,77.07276200733348,77.0744561222471,77.07612764943372,92.00856296778758,92.01073654302493,92.0129394783836,144.22566530956084,144.22845225726,144.2303730679492,144.23598543709159,144.23780619449923,144.24063161614535""3.6098782454727245,3.609814885102966,3.6097523723688836,3.5559012611715946,3.5558407006705997,3.5557809502558477,2.143255175468993,2.143215923996973,2.1431761445793907,1.2374090545285263,1.2373860866035424,1.2373634260118538,1.0716275877344965,1.0716079619984864,1.0715880722896953,0.8100764896196602,0.8100701313277665,0.8100657494243055,0.8100529476248686,0.8100487949863185,0.8100423514787485""1.5523359895403783,1.5522676865269358,1.5521977334115666,3.3311158170438313,3.3309891753578293,3.330829729971409,16.09168815624436,16.09078961775871,16.089879020467883,2.6587300915105985,2.6585771461813352,2.658426257447987,1.8202418163697174,1.8201759606400898,1.8201092275759663,2.6699118115987672,2.6701141564913207,2.6702536347950843,2.6706612661178033,2.670793539188956,2.6709988256982915"JVASP-29772"DFT-SCF,JVASP-29772.zip,https://ndownloader.figshare.com/files/23326160;""JVASP-29772"CdI2"CdI2"Cd,I"Cd,I"2OptB88vdW"OptB88vdW"-0.580980.546521563mP3m1trigonal4.294.2961.9190.090.0120.04.294.2961.9190.090.0120.027275.556"n;a""Cd,0.392,0.225,9.589,0.0,10.206;Cd,0.392,0.225,9.589,0.0,10.206;Cd,0.392,0.225,9.589,0.0,10.206;Cd,0.392,0.225,9.589,0.0,10.206;Cd,0.392,0.225,9.589,0.0,10.206;Cd,0.392,0.225,9.589,0.0,10.206;Cd,0.392,0.225,9.589,0.0,10.206;Cd,0.392,0.225,9.589,0.0,10.206;Cd,0.392,0.225,9.589,0.0,10.206;I,1.559,2.806,0.013,0.0,4.378;I,1.559,2.806,0.013,0.0,4.378;I,1.559,2.806,0.013,0.0,4.378;I,1.559,2.806,0.013,0.0,4.378;I,1.559,2.806,0.013,0.0,4.378;I,1.559,2.806,0.013,0.0,4.377;I,1.559,2.806,0.013,0.0,4.377;I,1.559,2.806,0.013,0.0,4.378;I,1.559,2.806,0.013,0.0,4.378;I,1.559,2.806,0.013,0.0,4.377;I,1.559,2.806,0.013,0.0,4.378;I,1.559,2.806,0.013,0.0,4.378;I,1.559,2.806,0.013,0.0,4.377;I,1.559,2.806,0.013,0.0,4.377;I,1.559,2.806,0.013,0.0,4.377;I,1.559,2.806,0.013,0.0,4.378;I,1.559,2.806,0.013,0.0,4.377;I,1.559,2.806,0.013,0.0,4.377"985.0840.353"243\n6.42966 -11.13648 0.0 6.42966 11.13648 0.0 0.0 0.0 61.90846\nCd -5.7153 -0.0 49.2992\nCd -3.572 3.7122 49.2992\nCd -1.4288 7.4243 49.2992\nCd -3.572 -3.7122 49.2992\nCd -1.4288 -0.0 49.2992\nCd 0.7144 3.7122 49.2992\nCd -1.4288 -7.4243 49.2992\nCd 0.7144 -3.7122 49.2992\nCd 2.8576 -0.0 49.2992\nCd -5.7153 -0.0 56.1749\nCd -3.572 3.7122 56.1749\nCd -1.4288 7.4243 56.1749\nCd -3.572 -3.7122 56.1749\nCd -1.4288 -0.0 56.1749\nCd 0.7144 3.7122 56.1749\nCd -1.4288 -7.4243 56.1749\nCd 0.7144 -3.7122 56.1749\nCd 2.8576 -0.0 56.1749\nCd -5.7153 -0.0 35.5396\nCd -3.572 3.7122 35.5396\nCd -1.4288 7.4243 35.5396\nCd -3.572 -3.7122 35.5396\nCd -1.4288 -0.0 35.5396\nCd 0.7144 3.7122 35.5396\nCd -1.4288 -7.4243 35.5396\nCd 0.7144 -3.7122 35.5396\nCd 2.8576 -0.0 35.5396\nCd -3.572 1.2374 42.4177\nCd -1.4288 4.9495 42.4177\nCd 0.7144 8.6617 42.4177\nCd -1.4288 -2.4748 42.4177\nCd 0.7144 1.2374 42.4177\nCd 2.8576 4.9495 42.4177\nCd 0.7144 -6.1869 42.4177\nCd 2.8576 -2.4748 42.4177\nCd 5.0008 1.2374 42.4177\nCd -3.572 -1.2374 1.1463\nCd -1.4288 2.4748 1.1463\nCd 0.7144 6.1869 1.1463\nCd -1.4288 -4.9495 1.1463\nCd 0.7144 -1.2374 1.1463\nCd 2.8576 2.4748 1.1463\nCd 0.7144 -8.6617 1.1463\nCd 2.8576 -4.9495 1.1463\nCd 5.0008 -1.2374 1.1463\nCd -5.7153 -0.0 8.0258\nCd -3.572 3.7122 8.0258\nCd -1.4288 7.4243 8.0258\nCd -3.572 -3.7122 8.0258\nCd -1.4288 -0.0 8.0258\nCd 0.7144 3.7122 8.0258\nCd -1.4288 -7.4243 8.0258\nCd 0.7144 -3.7122 8.0258\nCd 2.8576 -0.0 8.0258\nCd -5.7153 -0.0 21.7806\nCd -3.572 3.7122 21.7806\nCd -1.4288 7.4243 21.7806\nCd -3.572 -3.7122 21.7806\nCd -1.4288 -0.0 21.7806\nCd 0.7144 3.7122 21.7806\nCd -1.4288 -7.4243 21.7806\nCd 0.7144 -3.7122 21.7806\nCd 2.8576 -0.0 21.7806\nCd -3.572 -1.2374 28.6617\nCd -1.4288 2.4748 28.6617\nCd 0.7144 6.1869 28.6617\nCd -1.4288 -4.9495 28.6617\nCd 0.7144 -1.2374 28.6617\nCd 2.8576 2.4748 28.6617\nCd 0.7144 -8.6617 28.6617\nCd 2.8576 -4.9495 28.6617\nCd 5.0008 -1.2374 28.6617\nCd -3.572 -1.2374 14.9029\nCd -1.4288 2.4748 14.9029\nCd 0.7144 6.1869 14.9029\nCd -1.4288 -4.9495 14.9029\nCd 0.7144 -1.2374 14.9029\nCd 2.8576 2.4748 14.9029\nCd 0.7144 -8.6617 14.9029\nCd 2.8576 -4.9495 14.9029\nCd 5.0008 -1.2374 14.9029\nI -5.7153 -0.0 13.1698\nI -3.572 3.7122 13.1698\nI -1.4288 7.4243 13.1698\nI -3.572 -3.7122 13.1698\nI -1.4288 -0.0 13.1698\nI 0.7144 3.7122 13.1698\nI -1.4288 -7.4243 13.1698\nI 0.7144 -3.7122 13.1698\nI 2.8576 -0.0 13.1698\nI -3.572 -1.2374 20.0474\nI -1.4288 2.4748 20.0474\nI 0.7144 6.1869 20.0474\nI -1.4288 -4.9495 20.0474\nI 0.7144 -1.2374 20.0474\nI 2.8576 2.4748 20.0474\nI 0.7144 -8.6617 20.0474\nI 2.8576 -4.9495 20.0474\nI 5.0008 -1.2374 20.0474\nI -3.572 -1.2374 33.806\nI -1.4288 2.4748 33.806\nI 0.7144 6.1869 33.806\nI -1.4288 -4.9495 33.806\nI 0.7144 -1.2374 33.806\nI 2.8576 2.4748 33.806\nI 0.7144 -8.6617 33.806\nI 2.8576 -4.9495 33.806\nI 5.0008 -1.2374 33.806\nI -5.7153 -0.0 44.1516\nI -3.572 3.7122 44.1516\nI -1.4288 7.4243 44.1516\nI -3.572 -3.7122 44.1516\nI -1.4288 -0.0 44.1516\nI 0.7144 3.7122 44.1516\nI -1.4288 -7.4243 44.1516\nI 0.7144 -3.7122 44.1516\nI 2.8576 -0.0 44.1516\nI -5.7153 -0.0 26.9284\nI -3.572 3.7122 26.9284\nI -1.4288 7.4243 26.9284\nI -3.572 -3.7122 26.9284\nI -1.4288 -0.0 26.9284\nI 0.7144 3.7122 26.9284\nI -1.4288 -7.4243 26.9284\nI 0.7144 -3.7122 26.9284\nI 2.8576 -0.0 26.9284\nI -3.572 1.2374 16.6378\nI -1.4288 4.9495 16.6378\nI 0.7144 8.6617 16.6378\nI -1.4288 -2.4748 16.6378\nI 0.7144 1.2374 16.6378\nI 2.8576 4.9495 16.6378\nI 0.7144 -6.1869 16.6378\nI 2.8576 -2.4748 16.6378\nI 5.0008 1.2374 16.6378\nI -3.572 1.2374 2.8813\nI -1.4288 4.9495 2.8813\nI 0.7144 8.6617 2.8813\nI -1.4288 -2.4748 2.8813\nI 0.7144 1.2374 2.8813\nI 2.8576 4.9495 2.8813\nI 0.7144 -6.1869 2.8813\nI 2.8576 -2.4748 2.8813\nI 5.0008 1.2374 2.8813\nI -3.572 1.2374 37.2736\nI -1.4288 4.9495 37.2736\nI 0.7144 8.6617 37.2736\nI -1.4288 -2.4748 37.2736\nI 0.7144 1.2374 37.2736\nI 2.8576 4.9495 37.2736\nI 0.7144 -6.1869 37.2736\nI 2.8576 -2.4748 37.2736\nI 5.0008 1.2374 37.2736\nI -3.572 -1.2374 54.4416\nI -1.4288 2.4748 54.4416\nI 0.7144 6.1869 54.4416\nI -1.4288 -4.9495 54.4416\nI 0.7144 -1.2374 54.4416\nI 2.8576 2.4748 54.4416\nI 0.7144 -8.6617 54.4416\nI 2.8576 -4.9495 54.4416\nI 5.0008 -1.2374 54.4416\nI -3.572 1.2374 57.9099\nI -1.4288 4.9495 57.9099\nI 0.7144 8.6617 57.9099\nI -1.4288 -2.4748 57.9099\nI 0.7144 1.2374 57.9099\nI 2.8576 4.9495 57.9099\nI 0.7144 -6.1869 57.9099\nI 2.8576 -2.4748 57.9099\nI 5.0008 1.2374 57.9099\nI -3.572 -1.2374 6.2926\nI -1.4288 2.4748 6.2926\nI 0.7144 6.1869 6.2926\nI -1.4288 -4.9495 6.2926\nI 0.7144 -1.2374 6.2926\nI 2.8576 2.4748 6.2926\nI 0.7144 -8.6617 6.2926\nI 2.8576 -4.9495 6.2926\nI 5.0008 -1.2374 6.2926\nI -5.7153 -0.0 61.3215\nI -3.572 3.7122 61.3215\nI -1.4288 7.4243 61.3215\nI -3.572 -3.7122 61.3215\nI -1.4288 -0.0 61.3215\nI 0.7144 3.7122 61.3215\nI -1.4288 -7.4243 61.3215\nI 0.7144 -3.7122 61.3215\nI 2.8576 -0.0 61.3215\nI -3.572 1.2374 9.7606\nI -1.4288 4.9495 9.7606\nI 0.7144 8.6617 9.7606\nI -1.4288 -2.4748 9.7606\nI 0.7144 1.2374 9.7606\nI 2.8576 4.9495 9.7606\nI 0.7144 -6.1869 9.7606\nI 2.8576 -2.4748 9.7606\nI 5.0008 1.2374 9.7606\nI -3.572 -1.2374 47.5645\nI -1.4288 2.4748 47.5645\nI 0.7144 6.1869 47.5645\nI -1.4288 -4.9495 47.5645\nI 0.7144 -1.2374 47.5645\nI 2.8576 2.4748 47.5645\nI 0.7144 -8.6617 47.5645\nI 2.8576 -4.9495 47.5645\nI 5.0008 -1.2374 47.5645\nI -3.572 1.2374 23.5157\nI -1.4288 4.9495 23.5157\nI 0.7144 8.6617 23.5157\nI -1.4288 -2.4748 23.5157\nI 0.7144 1.2374 23.5157\nI 2.8576 4.9495 23.5157\nI 0.7144 -6.1869 23.5157\nI 2.8576 -2.4748 23.5157\nI 5.0008 1.2374 23.5157\nI -3.572 1.2374 51.0331\nI -1.4288 4.9495 51.0331\nI 0.7144 8.6617 51.0331\nI -1.4288 -2.4748 51.0331\nI 0.7144 1.2374 51.0331\nI 2.8576 4.9495 51.0331\nI 0.7144 -6.1869 51.0331\nI 2.8576 -2.4748 51.0331\nI 5.0008 1.2374 51.0331\nI -3.572 -1.2374 40.6833\nI -1.4288 2.4748 40.6833\nI 0.7144 6.1869 40.6833\nI -1.4288 -4.9495 40.6833\nI 0.7144 -1.2374 40.6833\nI 2.8576 2.4748 40.6833\nI 0.7144 -8.6617 40.6833\nI 2.8576 -4.9495 40.6833\nI 5.0008 -1.2374 40.6833\nI -3.572 1.2374 30.3966\nI -1.4288 4.9495 30.3966\nI 0.7144 8.6617 30.3966\nI -1.4288 -2.4748 30.3966\nI 0.7144 1.2374 30.3966\nI 2.8576 4.9495 30.3966\nI 0.7144 -6.1869 30.3966\nI 2.8576 -2.4748 30.3966\nI 5.0008 1.2374 30.3966\n""Cd8I62\n1.0\n6.42966 -11.13648 0.0\n6.42966 11.13648 0.0\n0.0 0.0 61.90846\nCd I\n81 162\nCartesian\n0.0 0.0 49.87245924809204\n4.28644 8.999319807874901e-17 22.35384352699312\n2.14322 -3.71216 22.35384352699312\n4.28644 7.42432 22.35384352699312\n2.14322 3.71216 22.35384352699312\n0.0 0.0 22.35384352699312\n8.57288 1.7998639615749802e-16 8.599041415726562\n6.42966 -3.71216 8.599041415726562\n6.42966 3.71216 22.35384352699312\n4.28644 -7.42432 8.599041415726562\n4.28644 8.999319807874901e-17 8.599041415726562\n2.14322 -3.71216 8.599041415726562\n4.28644 7.42432 8.599041415726562\n2.14322 3.71216 8.599041415726562\n0.0 0.0 8.599041415726562\n10.716099999999999 -1.2373866666666664 1.7195288351804676\n8.57288 -4.9495466666666665 1.7195288351804676\n6.42966 3.71216 8.599041415726562\n4.28644 -7.42432 22.35384352699312\n6.42966 -3.71216 22.35384352699312\n8.57288 1.7998639615749802e-16 22.35384352699312\n8.57288 -4.9495466666666665 15.476172701721667\n6.42966 -8.661706666666667 15.476172701721667\n8.57288 2.4747733333333333 15.476172701721667\n6.42966 -1.2373866666666666 15.476172701721667\n4.28644 -4.9495466666666665 15.476172701721667\n6.42966 6.186933333333333 15.476172701721667\n4.28644 2.4747733333333333 15.476172701721667\n2.14322 -1.2373866666666666 15.476172701721667\n10.716099999999999 -1.2373866666666664 29.234964246692265\n8.57288 -4.9495466666666665 29.234964246692265\n6.42966 -8.661706666666667 29.234964246692265\n8.57288 2.4747733333333333 29.234964246692265\n6.42966 -1.2373866666666666 29.234964246692265\n4.28644 -4.9495466666666665 29.234964246692265\n6.42966 6.186933333333333 29.234964246692265\n4.28644 2.4747733333333333 29.234964246692265\n2.14322 -1.2373866666666666 29.234964246692265\n6.42966 -8.661706666666667 1.7195288351804676\n8.57288 2.4747733333333333 1.7195288351804676\n10.716099999999999 -1.2373866666666664 15.476172701721667\n4.28644 -4.9495466666666665 1.7195288351804676\n8.57288 1.7998639615749802e-16 56.74810737959926\n6.42966 -3.71216 56.74810737959926\n4.28644 -7.42432 56.74810737959926\n6.42966 3.71216 56.74810737959926\n4.28644 8.999319807874901e-17 56.74810737959926\n2.14322 -3.71216 56.74810737959926\n6.42966 -1.2373866666666666 1.7195288351804676\n2.14322 3.71216 56.74810737959926\n0.0 0.0 56.74810737959926\n8.57288 1.7998639615749802e-16 49.87245924809204\n6.42966 -3.71216 49.87245924809204\n4.28644 -7.42432 49.87245924809204\n6.42966 3.71216 49.87245924809204\n4.28644 8.999319807874901e-17 49.87245924809204\n2.14322 -3.71216 49.87245924809204\n4.28644 7.42432 49.87245924809204\n2.14322 3.71216 49.87245924809204\n0.0 0.0 36.11278771199616\n2.14322 3.71216 36.11278771199616\n4.28644 7.42432 56.74810737959926\n2.14322 -3.71216 36.11278771199616\n4.28644 7.42432 36.11278771199616\n6.42966 6.186933333333333 1.7195288351804676\n4.28644 2.4747733333333333 1.7195288351804676\n2.14322 -1.2373866666666666 1.7195288351804676\n10.716099999999999 1.2373866666666666 42.99096807095809\n6.42966 -6.186933333333333 42.99096807095809\n8.57288 4.9495466666666665 42.99096807095809\n6.42966 1.2373866666666664 42.99096807095809\n8.57288 -2.4747733333333333 42.99096807095809\n6.42966 8.661706666666666 42.99096807095809\n4.28644 -2.4747733333333333 42.99096807095809\n6.42966 3.71216 36.11278771199616\n4.28644 -7.42432 36.11278771199616\n6.42966 -3.71216 36.11278771199616\n4.28644 8.999319807874901e-17 36.11278771199616\n2.14322 1.2373866666666664 42.99096807095809\n4.28644 4.9495466666666665 42.99096807095809\n8.57288 1.7998639615749802e-16 36.11278771199616\n2.14322 1.2373866666666664 10.333864020230719\n2.14322 -3.71216 61.89469105068783\n4.28644 8.999319807874901e-17 61.89469105068783\n6.42966 3.71216 61.89469105068783\n4.28644 -7.42432 61.89469105068783\n6.42966 -3.71216 61.89469105068783\n8.57288 1.7998639615749802e-16 61.89469105068783\n4.28644 4.9495466666666665 10.333864020230719\n4.28644 2.4747733333333333 48.137750245234365\n4.28644 -2.4747733333333333 10.333864020230719\n6.42966 1.2373866666666664 10.333864020230719\n8.57288 4.9495466666666665 10.333864020230719\n6.42966 -6.186933333333333 10.333864020230719\n8.57288 -2.4747733333333333 10.333864020230719\n10.716099999999999 1.2373866666666666 10.333864020230719\n2.14322 -1.2373866666666666 48.137750245234365\n6.42966 8.661706666666666 10.333864020230719\n4.28644 7.42432 61.89469105068783\n4.28644 4.9495466666666665 58.48317004521096\n0.0 0.0 61.89469105068783\n6.42966 6.186933333333333 48.137750245234365\n6.42966 8.661706666666666 58.48317004521096\n4.28644 -2.4747733333333333 58.48317004521096\n6.42966 1.2373866666666664 58.48317004521096\n8.57288 4.9495466666666665 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-6.186933333333333 17.211017998330902\n8.57288 -2.4747733333333333 17.211017998330902\n10.716099999999999 1.2373866666666666 17.211017998330902\n2.14322 1.2373866666666664 3.454550522420786\n4.28644 4.9495466666666665 3.454550522420786\n6.42966 8.661706666666666 3.454550522420786\n4.28644 -2.4747733333333333 3.454550522420786\n2.14322 -3.71216 27.50158231645081\n10.716099999999999 1.2373866666666666 30.96987044168898\n""Cd9I8\n1.0\n4.286434631179176 -1e-16 0.0\n-2.143217315589588 3.712161915500943 0.0\n-0.0 -0.0 61.90846092894241\nCd I\n9 18\nCartesian\n0.0 0.0 49.87245924809204\n2.143215476549979 1.237385429280012 29.234964246692265\n0.0 0.0 22.35384352699312\n0.0 0.0 8.599041415726562\n2.143215476549979 1.237385429280012 15.476172701721667\n-5.476549979245699e-06 2.474774570719988 42.99096807095809\n0.0 0.0 36.11278771199616\n0.0 0.0 56.74810737959926\n2.143215476549979 1.237385429280012 1.7195288351804676\n-5.476549979245699e-06 2.474774570719988 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4.28643\n_cell_length_b 4.28643\n_cell_length_c 61.9085\n_cell_angle_alpha 90\n_cell_angle_beta 90\n_cell_angle_gamma 120\n\n_symmetry_Int_Tables_number 156\n_chemical_formula_structural CdI2\n_chemical_formula_sum Cd9I8\n_cell_volume 985.0836781005652\n_cell_formula_units_Z 9\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 Cd Cd1 1 0.00000 -0.00000 0.80558 1\n Cd Cd2 1 0.66667 0.33333 0.47223 1\n Cd Cd3 1 0.00000 -0.00000 0.36108 1\n Cd Cd4 1 0.00000 -0.00000 0.13890 1\n Cd Cd5 1 0.66667 0.33333 0.24998 1\n Cd Cd6 1 0.33333 0.66667 0.69443 1\n Cd Cd7 1 0.00000 -0.00000 0.58333 1\n Cd Cd8 1 0.00000 -0.00000 0.91665 1\n Cd Cd9 1 0.66667 0.33333 0.02778 1\n I I1 1 0.33333 0.66667 0.94467 1\n I I2 1 0.33333 0.66667 0.83359 1\n I I3 1 0.33333 0.66667 0.38911 1\n I I4 1 0.66667 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