80040'5,15,20,25,35,40,45,50,55,60,65''-29.67567138,-28.41035789,-28.50788212,-28.5059919,-28.5089904,-28.50900756,-28.50904904,-28.50904904,-28.50905708,-28.50905502,-28.50905612''500,550,600,650,700,750,800,850,900,950,1000,1050''-29.6787423,-29.67567139,-29.67532175,-29.67542476,-29.67646301,-29.6769391,-29.677622,-29.67723464,-29.67709547,-29.67727136,-29.6767737,-29.67623978'
/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-17307_PBEBO'https://www.materialsproject.org/materials/mp-17307''/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-17307_PBEBO'JARVIS-ID'JARVIS-ID'JARVIS-DFT-VASP'JARVIS-DFT-VASP'bulk'bulk'"8.779072430407219,14.160122008690266,14.16033447599547,16.089699141598746,16.08988668635923,17.341390197628062,17.610208759843992,17.895828889531487,18.882502008740428,18.8826626144995,19.46763113828759,20.669565022332012,21.846340116509367,22.49456102709862,24.812969804751773,25.931039180500623,25.931158041694832,27.104225797854596,27.10468212094327,27.281104868953726,27.47027699827623,27.470727704739474,28.542444004390198,28.542879127010934,29.55049781332499,29.550813978542312,31.209693988969136,31.209994911896647,32.76682915298815,32.76711726021205,35.09669214327435,35.38751923862812,37.64385944861912,39.5274557616047,42.05290590790243,42.08918316205681,42.08980351165809,43.04558725437543,43.32631965584406,43.32692566119364,45.01229887237712,45.01288679364239,45.80712052335354,45.80770045923424,46.73605884015521,46.73662985101506,55.62888285408316,65.12216106676841""10.072522159548752,6.254617587857832,6.254524219240723,5.508609101182447,5.508545314988562,5.113720160591546,5.036261079774376,4.956520561401324,4.6996938168711075,4.699654206257539,4.5597383287276765,4.2972256613904545,4.068339887369075,3.9525487060999183,3.5882468011866773,3.4360137882747663,3.4359983083044012,3.289894844478582,3.2898404939658663,3.268965176478559,3.24688211969955,3.246829873171031,3.127308793928916,3.1272621096203617,3.0228828379239183,3.022851216112021,2.865859762827578,2.8658328172001557,2.7331409799623585,2.7331176071941803,2.556860080295773,2.536510959835786,2.3895012380089913,2.2798691643638382,2.1486128306952272,2.1468448416377917,2.1468146357808644,2.1013361250554983,2.0883693207967986,2.0883415165206327,2.013989203603152,2.0139642655985432,1.980876823616246,1.9808530955163612,1.9436473903914144,1.9436249751573145,1.652173520467108,1.432408553796818""3.5350449634362566,2.4688345567516286,2.4687544876084515,1.5260472927262545,1.526007364634316,1.1642219574284767,1.442957848969204,0.5752759563999935,1.5455077550839285,1.5454781115390257,0.5425327743454927,1.5504333304896587,0.6018029296201394,5.373239301576962,1.3413296694362413,0.6085298462467628,0.6085229703133145,3.6783954200180737,3.6782375655116963,6.380153733189342,1.8215707479188785,1.8214952767868233,2.3931822399628637,2.393091671547693,0.5578416430793453,0.5578257130079234,0.9312060606780443,0.9311829015189531,0.5460125304375512,0.5459999524042729,2.1874746563841403,3.0718247022110514,0.617224979314256,0.6468622509794911,0.5409082542973495,0.5367976077538403,0.5367754289925616,1.1763479326782216,0.690949053230588,0.6909212701821321,0.7135795086962969,0.7135521722361132,0.6785559613338205,0.6785307350069029,0.662732001054204,0.6627087588430249,0.5365239284409183,0.9886167520348405"JVASP-22883"DFT-SCF,JVASP-22883.zip,https://ndownloader.figshare.com/files/23287190;""JVASP-22883"K2Hg3Ge2Se8"K2Hg3Ge2Se8"K,Ge,Se,Hg"K,Ge,Se,Hg"4OptB88vdW"OptB88vdW"-0.44301-0.959241mm2Aea2orthorhombic8.5910.2320.1490.090.090.020.146.686.6899.9290.090.030605.465"n;a""K,1.960,5.573,0.027,0.0,7.560;K,1.960,5.573,0.027,0.0,7.560;K,1.960,5.573,0.027,0.0,7.560;K,1.960,5.573,0.027,0.0,7.560;Ge,1.094,1.098,10.100,0.0,12.292;Ge,1.096,1.096,10.101,0.0,12.294;Ge,1.096,1.096,10.101,0.0,12.294;Ge,1.094,1.098,10.100,0.0,12.292;Se,1.504,2.345,0.027,0.0,3.876;Se,1.503,2.338,0.027,0.0,3.868;Se,1.501,2.371,0.023,0.0,3.895;Se,1.501,2.369,0.023,0.0,3.894;Se,1.501,2.371,0.023,0.0,3.895;Se,1.501,2.369,0.023,0.0,3.894;Se,1.498,2.337,0.025,0.0,3.860;Se,1.505,2.373,0.025,0.0,3.902;Se,1.498,2.337,0.025,0.0,3.860;Se,1.505,2.373,0.025,0.0,3.902;Se,1.508,2.359,0.025,0.0,3.892;Se,1.500,2.312,0.026,0.0,3.838;Se,1.508,2.359,0.025,0.0,3.892;Se,1.500,2.312,0.026,0.0,3.838;Se,1.504,2.345,0.027,0.0,3.876;Se,1.503,2.338,0.027,0.0,3.868;Hg,0.759,0.314,9.394,0.0,10.466;Hg,0.754,0.314,9.399,0.0,10.466;Hg,0.759,0.314,9.394,0.0,10.466;Hg,0.754,0.314,9.399,0.0,10.466;Hg,0.816,0.306,9.371,0.0,10.494;Hg,0.816,0.306,9.371,0.0,10.494"885.3840.449"120\n17.18876 0.0 0.0 0.0 10.22786 0.0 0.0 0.0 20.14478\nK -2.2868 3.1196 7.9773\nK 6.3076 3.1196 7.9773\nK -2.2868 -2.7787 12.839\nK 6.3076 -2.7787 12.839\nK -2.2868 -1.9943 2.7666\nK 6.3076 -1.9943 2.7666\nK -2.2868 2.3352 18.0496\nK 6.3076 2.3352 18.0496\nGe -2.2727 3.0713 2.9737\nGe 6.3217 3.0713 2.9737\nGe -2.2727 -2.7304 17.8426\nGe 6.3217 -2.7304 17.8426\nGe -2.2727 2.3835 13.0461\nGe 6.3217 2.3835 13.0461\nGe -2.2727 -2.0426 7.7702\nGe 6.3217 -2.0426 7.7702\nSe -3.6083 -2.4957 19.8536\nSe 4.986 -2.4957 19.8536\nSe -3.6083 2.8366 0.9626\nSe 4.986 2.8366 0.9626\nSe -3.5769 2.2933 14.9937\nSe 5.0175 2.2933 14.9937\nSe -3.5769 -1.9523 5.8226\nSe 5.0175 -1.9523 5.8226\nSe -3.5769 -2.8207 15.8949\nSe 5.0175 -2.8207 15.8949\nSe -3.5769 3.1616 4.9213\nSe 5.0175 3.1616 4.9213\nSe -5.2564 4.3947 17.8143\nSe 3.3379 4.3947 17.8143\nSe -5.2564 -4.0538 3.0019\nSe 3.3379 -4.0538 3.0019\nSe -0.9592 4.3947 13.0743\nSe 7.6351 4.3947 13.0743\nSe -0.9592 -4.0538 7.7419\nSe 7.6351 -4.0538 7.7419\nSe -5.2338 -4.7163 12.7644\nSe 3.3606 -4.7163 12.7644\nSe -5.2338 5.0572 8.0518\nSe 3.3606 5.0572 8.0518\nSe -0.9366 -4.7163 18.1242\nSe 7.6578 -4.7163 18.1242\nSe -0.9366 5.0572 2.692\nSe 7.6578 5.0572 2.692\nSe -3.6083 2.6183 11.035\nSe 4.986 2.6183 11.035\nSe -3.6083 -2.2773 9.7812\nSe 4.986 -2.2773 9.7812\nHg -0.682 -4.4884 5.185\nHg 7.9124 -4.4884 5.185\nHg -0.682 4.8293 15.6312\nHg 7.9124 4.8293 15.6312\nHg -4.9791 -4.4884 5.5588\nHg 3.6152 -4.4884 5.5588\nHg -4.9791 4.8293 15.2574\nHg 3.6152 4.8293 15.2574\nHg -3.5838 -4.9435 0.3357\nHg 5.0106 -4.9435 0.3357\nHg -7.881 -4.9435 10.4081\nHg 0.7134 -4.9435 10.4081\nK -6.584 -1.9943 7.9773\nK 2.0104 -1.9943 7.9773\nK -6.584 2.3352 12.839\nK 2.0104 2.3352 12.839\nK -6.584 3.1196 2.7666\nK 2.0104 3.1196 2.7666\nK -6.584 -2.7787 18.0496\nK 2.0104 -2.7787 18.0496\nGe -6.5699 -2.0426 2.9737\nGe 2.0245 -2.0426 2.9737\nGe -6.5699 2.3835 17.8426\nGe 2.0245 2.3835 17.8426\nGe -6.5699 -2.7304 13.0461\nGe 2.0245 -2.7304 13.0461\nGe -6.5699 3.0713 7.7702\nGe 2.0245 3.0713 7.7702\nSe -7.9055 2.6183 19.8536\nSe 0.6889 2.6183 19.8536\nSe -7.9055 -2.2773 0.9626\nSe 0.6889 -2.2773 0.9626\nSe -7.8741 -2.8207 14.9937\nSe 0.7203 -2.8207 14.9937\nSe -7.8741 3.1616 5.8226\nSe 0.7203 3.1616 5.8226\nSe -7.8741 2.2933 15.8949\nSe 0.7203 2.2933 15.8949\nSe -7.8741 -1.9523 4.9213\nSe 0.7203 -1.9523 4.9213\nSe -0.9592 -0.7192 17.8143\nSe 7.6351 -0.7192 17.8143\nSe -0.9592 1.0602 3.0019\nSe 7.6351 1.0602 3.0019\nSe -5.2564 -0.7192 13.0743\nSe 3.3379 -0.7192 13.0743\nSe -5.2564 1.0602 7.7419\nSe 3.3379 1.0602 7.7419\nSe -0.9366 0.3976 12.7644\nSe 7.6578 0.3976 12.7644\nSe -0.9366 -0.0567 8.0518\nSe 7.6578 -0.0567 8.0518\nSe -5.2338 0.3976 18.1242\nSe 3.3606 0.3976 18.1242\nSe -5.2338 -0.0567 2.692\nSe 3.3606 -0.0567 2.692\nSe -7.9055 -2.4957 11.035\nSe 0.6889 -2.4957 11.035\nSe -7.9055 2.8366 9.7812\nSe 0.6889 2.8366 9.7812\nHg -4.9791 0.6255 5.185\nHg 3.6152 0.6255 5.185\nHg -4.9791 -0.2846 15.6312\nHg 3.6152 -0.2846 15.6312\nHg -0.682 0.6255 5.5588\nHg 7.9124 0.6255 5.5588\nHg -0.682 -0.2846 15.2574\nHg 7.9124 -0.2846 15.2574\nHg -7.881 0.1705 0.3357\nHg 0.7134 0.1705 0.3357\nHg -3.5838 0.1705 10.4081\nHg 5.0106 0.1705 10.4081\n""K6Ge6Se64Hg24\n1.0\n17.18876 0.0 0.0\n0.0 10.22786 0.0\n0.0 0.0 20.14478\nK Hg Ge Se\n16 24 16 64\nCartesian\n5.880449879426627 8.06308426943818 7.6415079598001485\n1.5832598794266277 2.949154269438179 7.6415079598001485\n10.177639879426627 2.949154269438179 7.6415079598001485\n1.5832598794266277 7.2787057305618195 12.503272040199853\n10.177639879426627 7.2787057305618195 12.503272040199853\n1.5832598794266277 8.063084269438178 2.4308820401998523\n10.177639879426627 8.063084269438178 2.4308820401998523\n1.5832598794266277 2.164775730561821 17.71389795980015\n10.177639879426627 2.164775730561821 17.71389795980015\n14.474829879426625 2.16477573056182 12.503272040199853\n5.880449879426627 2.949154269438179 2.4308820401998523\n14.474829879426625 2.949154269438179 2.4308820401998523\n5.880449879426627 7.2787057305618195 17.71389795980015\n14.474829879426625 7.2787057305618195 17.71389795980015\n5.880449879426627 2.16477573056182 12.503272040199853\n14.474829879426625 8.06308426943818 7.6415079598001485\n4.583485405299556 0.0 0.0\n3.188114016420847 9.772810886703878 14.92168972640147\n0.28629540529955616 0.0 10.07239\n11.782494016420847 0.4550491132961219 5.2230902735985305\n3.188114016420847 0.4550491132961219 5.2230902735985305\n16.079684016420845 9.772810886703878 15.295480273598532\n7.485304016420846 9.772810886703878 15.295480273598532\n4.583485405299556 5.11393 10.07239\n11.782494016420847 9.772810886703878 14.92168972640147\n13.177865405299556 0.0 0.0\n0.28629540529955616 5.11393 0.0\n16.079684016420845 0.4550491132961219 4.84929972640147\n3.188114016420847 5.568979113296122 4.84929972640147\n11.782494016420847 5.568979113296122 4.84929972640147\n3.188114016420847 4.658880886703877 15.295480273598532\n11.782494016420847 4.658880886703877 15.295480273598532\n7.485304016420846 5.568979113296122 5.2230902735985305\n16.079684016420845 5.568979113296122 5.2230902735985305\n7.485304016420846 4.658880886703877 14.92168972640147\n16.079684016420845 4.658880886703877 14.92168972640147\n8.880675405299556 5.11393 0.0\n7.485304016420846 0.4550491132961219 4.84929972640147\n8.880675405299556 0.0 10.07239\n13.177865405299556 5.11393 10.07239\n1.5973455990669247 8.0147798612845 7.434453797338902\n10.191725599066924 8.0147798612845 7.434453797338902\n10.191725599066924 7.327010138715497 17.506843797338902\n1.5973455990669247 7.327010138715497 17.506843797338902\n10.191725599066924 2.9008498612845006 2.637936202661099\n1.5973455990669247 2.9008498612845006 2.637936202661099\n10.191725599066924 2.2130801387154992 12.710326202661099\n14.488915599066924 2.9008498612845006 7.434453797338902\n14.488915599066924 7.327010138715497 12.710326202661099\n5.894535599066924 7.327010138715497 12.710326202661099\n14.488915599066924 2.213080138715498 17.506843797338902\n5.894535599066924 2.213080138715498 17.506843797338902\n14.488915599066924 8.014779861284502 2.637936202661099\n5.894535599066924 8.014779861284502 2.637936202661099\n5.894535599066924 2.9008498612845006 7.434453797338902\n1.5973455990669247 2.2130801387154992 12.710326202661099\n7.208007654684522 6.00363021370855 2.6661960100538\n7.208007654684522 4.22422978629145 17.478583989946202\n15.802387654684521 6.00363021370855 2.6661960100538\n8.887543481730464 2.991138181030797 4.585583493685361\n0.2931634817304646 2.991138181030797 4.585583493685361\n8.887543481730464 7.236721818969203 15.55919650631464\n15.802387654684521 4.22422978629145 17.478583989946202\n2.9108176546845224 4.22422978629145 12.7385860100538\n15.825022701479075 5.3410912433779725 12.428687234021206\n2.9108176546845224 6.00363021370855 7.406193989946203\n4.5589252352739775 2.447799877701344 19.51787879775479\n13.153305235273976 2.447799877701344 19.51787879775479\n8.856115235273977 7.780060122298655 9.445488797754786\n0.26173523527397763 7.780060122298655 9.445488797754786\n8.856115235273977 2.4477998777013443 10.699291202245213\n0.26173523527397763 2.4477998777013443 10.699291202245213\n11.527832701479074 4.8867687566220255 2.3562972340212025\n2.9334527014790748 4.8867687566220255 2.3562972340212025\n11.527832701479074 5.3410912433779725 17.788482765978795\n2.9334527014790748 5.3410912433779725 17.788482765978795\n15.825022701479075 4.8867687566220255 7.716092765978796\n7.230642701479074 4.8867687566220255 7.716092765978796\n0.2931634817304646 7.236721818969203 15.55919650631464\n7.230642701479074 5.3410912433779725 12.428687234021206\n11.505197654684522 6.00363021370855 7.406193989946203\n11.505197654684522 4.22422978629145 12.7385860100538\n8.887543481730464 8.105068181030795 5.48680650631464\n11.527832701479074 10.000698756622027 7.716092765978796\n8.887543481730464 2.122791818969203 14.657973493685361\n7.208007654684522 9.338159786291449 12.7385860100538\n15.802387654684521 9.338159786291449 12.7385860100538\n7.208007654684522 0.8897002137085501 7.406193989946203\n15.802387654684521 0.8897002137085501 7.406193989946203\n2.9334527014790743 0.22716124337797275 12.428687234021206\n11.527832701479074 0.22716124337797275 12.428687234021206\n11.50519765468452 0.8897002137085501 2.6661960100538\n13.153305235273976 2.666130122298656 9.445488797754786\n13.153305235273976 7.561729877701344 10.699291202245213\n4.5589252352739775 7.561729877701344 10.699291202245213\n15.825022701479075 10.000698756622027 2.3562972340212025\n7.230642701479074 10.000698756622027 2.3562972340212025\n15.825022701479075 0.22716124337797275 17.788482765978795\n7.230642701479074 0.22716124337797275 17.788482765978795\n4.5589252352739775 2.666130122298656 9.445488797754786\n2.910817654684522 0.8897002137085501 2.6661960100538\n11.50519765468452 9.338159786291449 17.478583989946202\n2.910817654684522 9.338159786291449 17.478583989946202\n0.2931634817304646 2.122791818969203 14.657973493685361\n2.9334527014790743 10.000698756622027 7.716092765978796\n0.26173523527397763 2.6661301222986555 0.6269012022452124\n8.856115235273977 7.561729877701344 19.51787879775479\n0.26173523527397763 7.561729877701344 19.51787879775479\n4.5589252352739775 7.780060122298655 0.6269012022452124\n13.153305235273976 7.780060122298655 0.6269012022452124\n4.590353481730464 7.236721818969204 14.657973493685361\n13.184733481730463 7.236721818969204 14.657973493685361\n4.590353481730464 2.9911381810307955 5.48680650631464\n13.184733481730463 2.9911381810307955 5.48680650631464\n4.590353481730464 2.122791818969203 15.55919650631464\n13.184733481730463 2.122791818969203 15.55919650631464\n4.590353481730464 8.105068181030795 4.585583493685361\n13.184733481730463 8.105068181030795 4.585583493685361\n0.2931634817304646 8.105068181030795 5.48680650631464\n8.856115235273977 2.6661301222986555 0.6269012022452124\n""K4Ge4Se6Hg6\n1.0\n6.6792151441643375 -0.0788214067059846 0.0\n-1.0730016374451334 6.592934934926802 -0.0\n0.0 0.0 20.144775712930556\nK Hg Ge Se\n4 6 4 16\nCartesian\n0.12953544185045418 3.469131189682641 12.503272040199853\n3.4111246920171956 0.6449152773847912 7.641507959800145\n4.005645441850454 0.1332561896826387 17.71389795980015\n-0.4649853079828058 3.980790277384794 2.4308820401998474\n3.1816688568631832 4.3945128389337835 5.223090273598534\n3.8714790101143755 3.8008453617446825 14.921689726401471\n0.3785588568631811 1.137457838933785 4.849299726401463\n1.0683690101143748 0.5437903617446822 15.29548027359853\n2.61635597852591 3.040057408253191 0.0\n5.41946597852591 6.2971124082531915 10.07239\n0.08373476334252072 3.4899644366483416 17.5068437973389\n3.4385487934675396 0.6027294890660929 2.637936202661095\n-0.437561206532464 3.9386044890660927 7.434453797338907\n3.9598447633425224 0.15408943664834265 12.7103262026611\n0.34473871142666584 4.9860053793138635 5.4868065063146405\n4.6531737287741475 1.3195256309370547 10.699291202245215\n0.6115800314594724 4.797819945430618 9.44548879775478\n0.7174054834160266 1.1818245104037572 17.788482765978806\n1.0617598124706686 0.8854647585904251 2.356297234021199\n3.5205154834160246 4.438879510403757 12.428687234021195\n3.8648698124706655 4.142519758590423 7.716092765978796\n1.5786972203517784 0.4704392471072829 12.738586010053796\n0.22999831548162888 1.6311624875644681 7.4061939899462015\n4.38180722035178 3.7274942471072863 17.478583989946205\n4.487690031459471 1.4619449454306213 0.6269012022452145\n1.0029029838384655 4.41957312063903 15.559196506314635\n4.220848711426664 1.6501303793138618 4.585583493685362\n4.879012983838461 1.0836981206390344 14.657973493685367\n0.7770637287741508 4.655400630937054 19.517878797754786\n3.0331083154816287 4.888217487564467 2.6661960100538025\n""CIF file written using JARVIS-Tools package.\ndata_K2Hg3Ge2Se8\n_symmetry_space_group_name_H-M 'Aea2'\n_cell_length_a 6.67969\n_cell_length_b 6.67967\n_cell_length_c 20.1448\n_cell_angle_alpha 90\n_cell_angle_beta 90\n_cell_angle_gamma 99.9199\n\n_symmetry_Int_Tables_number 41\n_chemical_formula_structural K2Hg3Ge2Se8\n_chemical_formula_sum K4Ge4Se6Hg6\n_cell_volume 885.3841526421248\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 Ge Ge1 1 0.09776 0.53052 0.86905 1\n Ge Ge2 1 0.53052 0.09776 0.13095 1\n Ge Ge3 1 0.03052 0.59776 0.36905 1\n Ge Ge4 1 0.59776 0.03052 0.63095 1\n Hg Hg1 1 0.96669 0.96669 0.50000 1\n Hg Hg2 1 0.58456 0.67354 0.25928 1\n Hg Hg3 1 0.67354 0.58456 0.74072 1\n Hg Hg4 1 0.08456 0.17354 0.24072 1\n Hg Hg5 1 0.17354 0.08456 0.75928 1\n Hg Hg6 1 0.46669 0.46669 -0.00000 1\n K K1 1 0.10412 0.52743 0.62067 1\n K K2 1 0.52743 0.10412 0.37933 1\n K K3 1 0.60412 0.02743 0.87933 1\n K K4 1 0.02743 0.60412 0.12067 1\n Se Se1 1 0.75834 0.17344 0.72763 1\n Se Se2 1 0.70887 0.23022 0.03112 1\n Se Se3 1 0.73022 0.20887 0.53112 1\n Se Se4 1 0.20887 0.73022 0.46888 1\n Se Se5 1 0.13647 0.18089 0.88303 1\n Se Se6 1 0.17344 0.75834 0.27237 1\n Se Se7 1 0.18089 0.13647 0.11697 1\n Se Se8 1 0.68089 0.63647 0.38303 1\n Se Se9 1 0.24830 0.07432 0.63235 1\n Se Se10 1 0.07432 0.24830 0.36765 1\n Se Se11 1 0.74830 0.57432 0.86765 1\n Se Se12 1 0.23022 0.70887 0.96888 1\n Se Se13 1 0.25834 0.67344 0.77237 1\n Se Se14 1 0.67344 0.25834 0.22763 1\n Se Se15 1 0.63647 0.68089 0.61697 1\n Se Se16 1 0.57432 0.74830 0.13235 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