195020'5,10,15,20,25,30,35,40,45''-368.80849235,-369.86893866,-369.87916849,-369.87971161,-369.88048844,-369.88043815,-369.88059673,-369.88063022,-369.88064562''500,550,600,650,700,750,800,850,900,950,1000,1050,1100,1150,1200,1250,1300,1350,1400,1450,1500,1550,1600,1650,1700,1750,1800,1850,1900,1950,2000,2050,2100,2150,2200''-369.83159783,-369.86893866,-369.935926,-369.99258191,-370.0415371,-370.06098679,-370.07811425,-370.08155146,-370.08137392,-370.08283377,-370.08518771,-370.08916307,-370.09391434,-370.09699294,-370.10014182,-370.10294236,-370.10470241,-370.10535398,-370.10547161,-370.10553319,-370.10562071,-370.10580048,-370.1061159,-370.10671581,-370.10755425,-370.10812281,-370.10873362,-370.1094656,-370.10999118,-370.11033586,-370.11053683,-370.11073047,-370.11085632,-370.11089122,-370.11094215'
/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-555942_PBEBO'https://www.materialsproject.org/materials/mp-555942''/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-555942_PBEBO'JARVIS-ID'JARVIS-ID'JARVIS-DFT-VASP'JARVIS-DFT-VASP'bulk'bulk'"17.43238365320462,18.36741862998781,19.33120825634074,20.931543107872947,23.745309757778074,25.802862036316423,28.92921315556329,30.211319885920382,30.303139605625077,30.544748212447445,31.10558803000363,31.38083418049884,32.736199709982095,32.84854081414028,33.908213875195166,34.89432995976557,37.34803851450011,38.64964319688442,40.96729170374443,42.37238280051621,42.621978890823016,47.43507717951213,47.62861322517515,48.59496505093877,50.3713301597399,53.04496215716591,53.295864156487134,53.39583069743366,56.217217865148676,58.83997235936337,59.576496329978916,63.90159129600247,71.36519970194874,74.92265594101892,81.96700194406006,87.55771230182417""5.087232212542539,4.830310299500495,4.591607930146677,4.244030137989938,3.7471111856718933,3.4527907698336318,3.086372541732188,2.9582515400167084,2.9494968970625073,2.9267150550222434,2.8752134544257886,2.8506198354181156,2.735628182038754,2.7265287734884307,2.643707574044892,2.5712228735986837,2.4077447181373195,2.3296037303838637,2.2030061719793315,2.1331496659579416,2.121234243560584,1.916624174504311,1.9092870844296415,1.8735555928359466,1.8115726701490518,1.7263953849168159,1.7188585142499493,1.7158761959711972,1.6362711062855866,1.5694381793199843,1.5517839408855052,1.4567902983927803,1.3216649854859552,1.2674897764820725,1.1754666267037717,1.1142446560516563""4.207341496094952,1.2011490412140309,4.8388459722191115,0.6988815120450989,2.0310117623885584,18.40962507526403,10.177931359104601,0.9722803289919607,0.8028241839620044,0.5838466963507581,1.4944154304697432,0.6403609208984405,3.1658730275394706,6.220709448657607,1.1228792957216054,3.4527838504096,0.7256669906774295,2.0754016164887,1.0060337907026968,1.5048739530047355,1.5244579892172345,1.9365163880121892,0.9396860219921731,2.506889366592932,3.288876686910214,2.5690809976828093,0.7088307622358866,0.9752805563574451,0.9665345524646071,0.8044026353843918,0.7697262099599181,0.5847393743003791,0.6356462990241156,0.6972485960858419,0.5457765444218168,1.2570858960007205"JVASP-26766"DFT-SCF,JVASP-26766.zip,https://ndownloader.figshare.com/files/23289854;""JVASP-26766"Er3SiSe2O10F"Er3SiSe2O10F"Er,Si,Se,O,F"Er,Si,Se,O,F"5OptB88vdW"OptB88vdW"-2.78566-5.4446752mmmPnnaorthorhombic5.8510.2915.3990.090.090.05.8515.3910.2990.090.090.068686.212"n;a""Er,0.341,6.961,1.214,0.0,8.516;Er,0.341,6.961,1.214,0.0,8.516;Er,0.336,6.944,1.178,0.0,8.458;Er,0.336,6.944,1.178,0.0,8.458;Er,0.341,6.961,1.214,0.0,8.516;Er,0.341,6.961,1.214,0.0,8.516;Er,0.341,6.961,1.214,0.0,8.516;Er,0.336,6.944,1.178,0.0,8.458;Er,0.341,6.961,1.214,0.0,8.516;Er,0.341,6.961,1.214,0.0,8.516;Er,0.341,6.961,1.214,0.0,8.516;Er,0.336,6.944,1.178,0.0,8.458;Si,0.630,0.948,0.000,0.0,1.579;Si,0.630,0.948,0.000,0.0,1.579;Si,0.630,0.948,0.000,0.0,1.579;Si,0.630,0.948,0.000,0.0,1.579;Se,1.524,1.987,0.342,0.0,3.853;Se,1.524,1.987,0.342,0.0,3.853;Se,1.524,1.987,0.342,0.0,3.853;Se,1.524,1.987,0.342,0.0,3.853;Se,1.524,1.987,0.342,0.0,3.853;Se,1.524,1.987,0.342,0.0,3.853;Se,1.524,1.987,0.342,0.0,3.853;Se,1.524,1.987,0.342,0.0,3.853;O,1.576,3.493,0.000,0.0,5.070;O,1.576,3.493,0.000,0.0,5.070;O,1.556,3.605,0.000,0.0,5.161;O,1.556,3.595,0.000,0.0,5.151;O,1.576,3.484,0.000,0.0,5.059;O,1.556,3.605,0.000,0.0,5.161;O,1.576,3.493,0.000,0.0,5.070;O,1.556,3.605,0.000,0.0,5.161;O,1.556,3.595,0.000,0.0,5.151;O,1.556,3.595,0.000,0.0,5.151;O,1.556,3.595,0.000,0.0,5.151;O,1.576,3.484,0.000,0.0,5.059;O,1.576,3.493,0.000,0.0,5.070;O,1.573,3.519,0.000,0.0,5.093;O,1.576,3.493,0.000,0.0,5.070;O,1.573,3.519,0.000,0.0,5.093;O,1.576,3.484,0.000,0.0,5.059;O,1.556,3.605,0.000,0.0,5.161;O,1.556,3.605,0.000,0.0,5.161;O,1.576,3.484,0.000,0.0,5.059;O,1.576,3.484,0.000,0.0,5.059;O,1.556,3.595,0.000,0.0,5.151;O,1.573,3.519,0.000,0.0,5.093;O,1.556,3.605,0.000,0.0,5.161;O,1.556,3.605,0.000,0.0,5.161;O,1.573,3.519,0.000,0.0,5.093;O,1.556,3.595,0.000,0.0,5.151;O,1.573,3.519,0.000,0.0,5.093;O,1.576,3.493,0.000,0.0,5.070;O,1.556,3.595,0.000,0.0,5.151;O,1.573,3.519,0.000,0.0,5.093;O,1.576,3.484,0.000,0.0,5.059;O,1.573,3.519,0.000,0.0,5.093;O,1.576,3.493,0.000,0.0,5.070;O,1.556,3.605,0.000,0.0,5.161;O,1.576,3.484,0.000,0.0,5.059;O,1.573,3.519,0.000,0.0,5.093;O,1.576,3.493,0.000,0.0,5.070;O,1.556,3.595,0.000,0.0,5.151;O,1.576,3.484,0.000,0.0,5.059;F,1.735,4.395,0.000,0.0,6.130;F,1.735,4.395,0.000,0.0,6.130;F,1.735,4.395,0.000,0.0,6.130;F,1.735,4.395,0.000,0.0,6.130"926.7510.411"136\n11.7069 0.0 0.0 0.0 10.28517 0.0 0.0 0.0 15.39358\nEr -0.421 3.9758 5.7985\nEr 5.4324 3.9758 5.7985\nEr -5.4324 -3.9758 10.5006\nEr 0.421 -3.9758 10.5006\nEr -4.3901 -1.2955 8.1495\nEr 1.4634 -1.2955 8.1495\nEr -1.4634 1.2955 8.1495\nEr 4.3901 1.2955 8.1495\nEr -3.3477 -3.9758 5.7985\nEr 2.5057 -3.9758 5.7985\nEr -3.3477 -1.1667 2.8038\nEr 2.5057 -1.1667 2.8038\nEr -2.5057 1.1667 13.4953\nEr 3.3477 1.1667 13.4953\nEr -1.4634 3.847 0.4528\nEr 4.3901 3.847 0.4528\nEr -0.421 1.1667 2.8038\nEr 5.4324 1.1667 2.8038\nEr -5.4324 -1.1667 13.4953\nEr 0.421 -1.1667 13.4953\nEr -2.5057 3.9758 10.5006\nEr 3.3477 3.9758 10.5006\nEr -4.3901 -3.847 0.4528\nEr 1.4634 -3.847 0.4528\nSi -1.4634 -1.4672 0.4528\nSi 4.3901 -1.4672 0.4528\nSi -4.3901 3.6754 8.1495\nSi 1.4634 3.6754 8.1495\nSi -1.4634 -3.6754 8.1495\nSi 4.3901 -3.6754 8.1495\nSi -4.3901 1.4672 0.4528\nSi 1.4634 1.4672 0.4528\nSe -5.6464 3.9464 13.149\nSe 0.2071 3.9464 13.149\nSe -0.2071 -3.9464 3.15\nSe 5.6464 -3.9464 3.15\nSe -0.2071 -1.1962 5.4522\nSe 5.6464 -1.1962 5.4522\nSe -2.7196 -3.9464 13.149\nSe 3.1338 -3.9464 13.149\nSe -2.7196 -1.1962 10.8468\nSe 3.1338 -1.1962 10.8468\nSe -3.1338 1.1962 5.4522\nSe 2.7196 1.1962 5.4522\nSe -5.6464 1.1962 10.8468\nSe 0.2071 1.1962 10.8468\nSe -3.1338 3.9464 3.15\nSe 2.7196 3.9464 3.15\nO -3.0478 5.0037 1.7827\nO 2.8056 5.0037 1.7827\nO -0.1211 -5.0037 1.7827\nO 5.7324 -5.0037 1.7827\nO -4.5068 0.5485 14.477\nO 1.3466 0.5485 14.477\nO -5.7286 2.8141 7.7233\nO 0.1248 2.8141 7.7233\nO -3.6318 -4.8033 11.9238\nO 2.2216 -4.8033 11.9238\nO -1.5801 -0.5485 14.477\nO 4.2734 -0.5485 14.477\nO -5.7324 5.0037 14.5164\nO 0.1211 5.0037 14.5164\nO -1.5801 -4.5941 9.5188\nO 4.2734 -4.5941 9.5188\nO -3.0515 2.3285 15.4201\nO 2.8019 2.3285 15.4201\nO -0.1248 -2.8141 8.5758\nO 5.7286 -2.8141 8.5758\nO -3.0515 2.8141 8.5758\nO 2.8019 2.8141 8.5758\nO -0.7051 4.8033 11.9238\nO 5.1483 4.8033 11.9238\nO -2.8056 -5.0037 14.5164\nO 3.0478 -5.0037 14.5164\nO -1.044 2.8922 13.7083\nO 4.8095 2.8922 13.7083\nO -0.1211 -0.1389 6.8196\nO 5.7324 -0.1389 6.8196\nO -4.8095 -2.8922 2.5908\nO 1.044 -2.8922 2.5908\nO -0.7051 0.3392 12.0721\nO 5.1483 0.3392 12.0721\nO -1.3466 -4.5941 6.7803\nO 4.5068 -4.5941 6.7803\nO -4.5068 4.5941 9.5188\nO 1.3466 4.5941 9.5188\nO -5.1483 -0.3392 4.227\nO 0.7051 -0.3392 4.227\nO -3.6318 -0.3392 12.0721\nO 2.2216 -0.3392 12.0721\nO -2.8019 -2.8141 7.7233\nO 3.0515 -2.8141 7.7233\nO -3.9707 -2.2504 10.2876\nO 1.8827 -2.2504 10.2876\nO -1.3466 -0.5485 1.822\nO 4.5068 -0.5485 1.822\nO -4.2734 0.5485 1.822\nO 1.5801 0.5485 1.822\nO -3.9707 -2.8922 13.7083\nO 1.8827 -2.8922 13.7083\nO -2.8019 -2.3285 0.879\nO 3.0515 -2.3285 0.879\nO -4.8095 -2.2504 6.0115\nO 1.044 -2.2504 6.0115\nO -3.0478 0.1389 6.8196\nO 2.8056 0.1389 6.8196\nO -5.7286 2.3285 0.879\nO 0.1248 2.3285 0.879\nO -1.044 2.2504 10.2876\nO 4.8095 2.2504 10.2876\nO -2.2216 0.3392 4.227\nO 3.6318 0.3392 4.227\nO -1.8827 2.8922 2.5908\nO 3.9707 2.8922 2.5908\nO -2.8056 -0.1389 9.4795\nO 3.0478 -0.1389 9.4795\nO -4.2734 4.5941 6.7803\nO 1.5801 4.5941 6.7803\nO -5.1483 -4.8033 4.3753\nO 0.7051 -4.8033 4.3753\nO -1.8827 2.2504 6.0115\nO 3.9707 2.2504 6.0115\nO -5.7324 0.1389 9.4795\nO 0.1211 0.1389 9.4795\nO -0.1248 -2.3285 15.4201\nO 5.7286 -2.3285 15.4201\nO -2.2216 4.8033 4.3753\nO 3.6318 4.8033 4.3753\nF -3.2968 2.5713 11.9979\nF 2.5566 2.5713 11.9979\nF -0.3701 -2.5713 11.9979\nF 5.4833 -2.5713 11.9979\nF -2.5566 -2.5713 4.3011\nF 3.2968 -2.5713 4.3011\nF -5.4833 2.5713 4.3011\nF 0.3701 2.5713 4.3011\n""Er24Si8Se6O80F8\n1.0\n11.7069 0.0 0.0\n0.0 10.28517 0.0\n0.0 0.0 15.39358\nEr Si Se O F\n24 8 16 80 8\nCartesian\n5.4324335332059785 9.118428630939722 5.345741779418331\n7.316812499999999 1.2955493326225977 0.0\n1.4633625 1.2955493326225977 0.0\n9.20119146679402 9.118428630939722 10.047838220581669\n3.347741466794021 9.118428630939722 10.047838220581669\n0.4210164667940209 3.97584363093972 13.042531779418331\n11.285883533205979 6.30932636906028 2.351048220581669\n5.4324335332059785 6.30932636906028 2.351048220581669\n10.243537499999999 8.989620667377404 0.0\n4.3900875 8.989620667377404 0.0\n9.20119146679402 6.30932636906028 13.042531779418331\n3.347741466794021 6.30932636906028 13.042531779418331\n6.274466466794021 3.97584363093972 13.042531779418331\n2.5057085332059787 3.97584363093972 2.351048220581669\n8.359158533205978 1.1667413690602797 5.345741779418331\n2.5057085332059787 1.1667413690602797 5.345741779418331\n10.243537499999999 6.438134332622599 7.69679\n4.3900875 6.438134332622599 7.69679\n7.316812499999999 3.8470356673774027 7.69679\n1.4633625 3.8470356673774027 7.69679\n6.274466466794021 1.1667413690602797 10.047838220581669\n0.4210164667940209 1.1667413690602797 10.047838220581669\n11.285883533205979 9.118428630939722 5.345741779418331\n8.359158533205978 3.97584363093972 2.351048220581669\n7.316812499999999 6.609805042813628 0.0\n1.4633625 6.609805042813628 0.0\n10.243537499999999 1.4672200428136275 7.69679\n4.3900875 1.4672200428136275 7.69679\n10.243537499999999 3.675364957186373 0.0\n1.4633625 8.817949957186373 7.69679\n4.3900875 3.675364957186373 0.0\n7.316812499999999 8.817949957186373 7.69679\n8.987254886931936 3.9463951471270837 10.394083557319188\n8.573095113068064 9.088980147127085 2.6972935573191883\n2.7196451130680637 9.088980147127085 2.6972935573191883\n6.060529886931936 6.338774852872916 10.394083557319188\n0.20707988693193607 6.338774852872916 10.394083557319188\n2.7196451130680637 6.338774852872916 4.9994964426808135\n3.133804886931936 3.9463951471270837 10.394083557319188\n8.573095113068064 6.338774852872916 4.9994964426808135\n3.133804886931936 1.1961898528729156 12.696286442680812\n11.499820113068063 3.9463951471270837 4.9994964426808135\n5.6463701130680635 3.9463951471270837 4.9994964426808135\n11.499820113068063 1.1961898528729156 2.6972935573191883\n5.6463701130680635 1.1961898528729156 2.6972935573191883\n6.060529886931936 9.088980147127085 12.696286442680812\n0.20707988693193607 9.088980147127085 12.696286442680812\n8.987254886931936 1.1961898528729156 12.696286442680812\n0.12480688713173099 7.471078808137563 0.42627121352631653\n8.659090685307241 5.28143572736101 6.366834743420045\n2.805640685307241 5.28143572736101 6.366834743420045\n6.897436673564345 2.892177976754507 5.558720343791596\n1.0439866735643446 2.892177976754507 5.558720343791596\n8.904981887131731 2.814091191862437 0.42627121352631653\n3.051531887131731 2.814091191862437 0.42627121352631653\n7.736188326435656 2.250407023245495 13.255510343791597\n1.58008120755259 5.691104179353256 1.3692904423333243\n7.43353120755259 5.691104179353256 1.3692904423333243\n5.978256887131731 7.471078808137563 0.42627121352631653\n10.360256207552588 4.594065820646745 1.3692904423333243\n4.506806207552589 4.594065820646745 1.3692904423333243\n7.736188326435656 2.892177976754507 9.834859656208403\n1.8827383264356559 2.892177976754507 9.834859656208403\n8.904981887131731 2.3284938081375635 7.2705187864736835\n3.051531887131731 2.3284938081375635 7.2705187864736835\n1.8827383264356559 2.250407023245495 13.255510343791597\n4.809463326435655 7.392992023245496 9.834859656208403\n3.9707116735643444 8.034762976754505 2.1380696562084034\n3.6318282687160357 5.481829202761594 3.7742191868763393\n8.075071731283963 4.803340797238406 11.619360813123661\n9.485278268716035 9.945925797238408 3.9225708131236607\n3.6318282687160357 9.945925797238408 3.9225708131236607\n11.582093112868268 2.814091191862437 14.967308786473684\n5.728643112868268 2.814091191862437 14.967308786473684\n5.974534314692758 5.28143572736101 9.026745256579954\n0.12108431469275889 5.28143572736101 9.026745256579954\n9.824161673564344 7.392992023245496 5.558720343791596\n3.9707116735643444 7.392992023245496 5.558720343791596\n6.558553268716036 0.3392442027615939 3.9225708131236607\n0.7051032687160361 0.3392442027615939 3.9225708131236607\n7.43353120755259 9.736650820646744 6.327499557666676\n1.58008120755259 9.736650820646744 6.327499557666676\n8.901259314692759 5.003734272638989 9.026745256579954\n3.0478093146927585 5.003734272638989 9.026745256579954\n9.824161673564344 8.034762976754505 2.1380696562084034\n9.485278268716035 5.481829202761594 3.7742191868763393\n10.662913326435655 7.392992023245496 9.834859656208403\n2.221621731283964 4.803340797238406 11.619360813123661\n11.582093112868268 2.3284938081375635 8.123061213526316\n0.7051032687160361 4.803340797238406 3.7742191868763393\n2.8019181128682686 7.471078808137563 14.967308786473684\n6.558553268716036 4.803340797238406 3.7742191868763393\n4.2733687924474095 0.5485191793532557 9.066080442333325\n5.974534314692758 10.14631927263899 14.063624743420046\n0.12108431469275889 10.14631927263899 14.063624743420046\n10.12681879244741 4.594065820646745 14.024289557666675\n4.2733687924474095 4.594065820646745 14.024289557666675\n8.075071731283963 0.3392442027615939 11.471009186876339\n2.221621731283964 0.3392442027615939 11.471009186876339\n5.978256887131731 7.956676191862438 7.2705187864736835\n0.12480688713173099 7.956676191862438 7.2705187864736835\n7.20009379244741 5.691104179353256 14.024289557666675\n1.3466437924474097 5.691104179353256 14.024289557666675\n11.58581568530724 0.1388507273610096 1.3299552565799544\n5.732365685307241 0.1388507273610096 1.3299552565799544\n8.659090685307241 10.14631927263899 1.3299552565799544\n2.805640685307241 10.14631927263899 1.3299552565799544\n8.655368112868269 7.471078808137563 14.967308786473684\n5.728643112868268 2.3284938081375635 8.123061213526316\n10.12681879244741 0.5485191793532557 9.066080442333325\n2.8019181128682686 7.956676191862438 8.123061213526316\n7.20009379244741 9.736650820646744 9.066080442333325\n1.3466437924474097 9.736650820646744 9.066080442333325\n10.360256207552588 0.5485191793532557 6.327499557666676\n4.506806207552589 0.5485191793532557 6.327499557666676\n11.001796731283964 5.481829202761594 11.619360813123661\n6.897436673564345 2.250407023245495 2.1380696562084034\n1.0439866735643446 2.250407023245495 2.1380696562084034\n11.58581568530724 5.003734272638989 6.366834743420045\n5.148346731283963 5.481829202761594 11.619360813123661\n10.662913326435655 8.034762976754505 13.255510343791597\n4.809463326435655 8.034762976754505 13.255510343791597\n8.901259314692759 0.1388507273610096 14.063624743420046\n3.0478093146927585 0.1388507273610096 14.063624743420046\n11.001796731283964 9.945925797238408 11.471009186876339\n5.148346731283963 9.945925797238408 11.471009186876339\n8.655368112868269 7.956676191862438 8.123061213526316\n5.732365685307241 5.003734272638989 6.366834743420045\n0.37010957865842087 7.713877500000001 3.848395\n2.556615421341579 7.713877500000001 11.545185\n8.410065421341578 7.713877500000001 11.545185\n5.483340421341579 2.5712925 11.545185\n11.336790421341579 2.5712925 11.545185\n3.2968345786584208 2.5712925 3.848395\n9.15028457865842 2.5712925 3.848395\n6.223559578658421 7.713877500000001 3.848395\n""Er2Si4Se8O40F4\n1.0\n5.853450838838976 0.0 0.0\n0.0 10.285168264926241 0.0\n0.0 0.0 15.393581723497606\nEr Si Se O F\n12 4 8 40 4\nCartesian\n5.4324335332059785 9.118428630939722 10.047838220581669\n1.4633625 1.2955493326225984 0.0\n3.347741466794021 9.118428630939722 5.345741779418333\n5.4324335332059785 6.30932636906028 13.042531779418331\n4.3900875 8.989620667377402 0.0\n3.347741466794021 6.30932636906028 2.351048220581669\n0.4210164667940204 3.975843630939719 2.351048220581669\n2.50570853320598 1.1667413690602817 10.047838220581669\n4.3900875 6.4381343326225995 7.69679\n1.4633625 3.847035667377403 7.69679\n0.4210164667940204 1.1667413690602817 5.345741779418333\n2.50570853320598 3.975843630939719 13.042531779418331\n4.3900875 3.675364957186373 0.0\n1.4633625 8.817949957186372 7.69679\n4.3900875 1.4672200428136266 7.69679\n1.4633625 6.609805042813629 0.0\n0.20707988693193607 6.338774852872916 4.999496442680813\n2.7196451130680637 9.088980147127085 12.696286442680808\n3.133804886931934 3.946395147127085 4.999496442680813\n2.7196451130680637 6.338774852872916 10.394083557319192\n5.646370113068065 3.946395147127085 10.394083557319192\n5.646370113068065 1.1961898528729158 12.696286442680808\n0.20707988693193607 9.088980147127085 2.6972935573191887\n3.133804886931934 1.1961898528729158 2.6972935573191887\n1.8827383264356548 2.8921779767545077 5.558720343791596\n4.506806207552589 4.594065820646746 14.024289557666677\n1.5800812075525907 5.691104179353256 14.024289557666677\n1.8827383264356548 2.2504070232454927 2.138069656208403\n3.051531887131731 2.814091191862439 14.967308786473684\n1.0439866735643457 2.8921779767545077 9.834859656208401\n2.805640685307241 5.28143572736101 9.026745256579954\n0.12480688713173099 7.471078808137563 14.967308786473684\n4.809463326435655 7.392992023245496 5.558720343791596\n3.9707116735643444 8.034762976754505 13.255510343791599\n3.0478093146927603 5.003734272638995 6.366834743419935\n1.5800812075525907 9.736650820646744 9.066080442333323\n0.7051032687160371 0.33924420276159317 11.471009186876334\n3.9707116735643444 7.392992023245496 9.834859656208401\n0.12108431469275906 5.28143572736101 6.366834743419935\n5.728643112868268 2.814091191862439 0.4262712135263189\n3.6318282687160366 9.945925797238411 11.471009186876334\n3.051531887131731 2.3284938081375617 8.123061213526316\n3.6318282687160366 5.48182920276159 11.619360813123667\n2.221621731283964 4.803340797238406 3.7742191868763366\n5.728643112868268 2.3284938081375617 7.270518786473684\n1.3466437924474097 9.736650820646744 6.327499557666675\n2.805640685307241 10.14631927263899 14.063624743420046\n5.732365685307239 0.1388507273610074 14.063624743420046\n1.3466437924474097 5.691104179353256 1.3692904423333248\n0.12480688713173099 7.956676191862438 8.123061213526316\n2.221621731283964 0.33924420276159317 3.9225708131236616\n4.27336879244741 4.594065820646746 1.3692904423333248\n0.12108431469275906 10.14631927263899 1.3299552565800634\n0.7051032687160371 4.803340797238406 11.619360813123667\n2.8019181128682695 7.471078808137563 0.4262712135263189\n4.27336879244741 0.5485191793532559 6.327499557666675\n2.8019181128682695 7.956676191862438 7.270518786473684\n5.148346731283963 9.945925797238411 3.9225708131236616\n3.0478093146927603 0.1388507273610074 1.3299552565800634\n4.809463326435655 8.034762976754505 2.138069656208403\n5.732365685307239 5.003734272638995 9.026745256579954\n1.0439866735643457 2.2504070232454927 13.255510343791599\n5.148346731283963 5.48182920276159 3.7742191868763366\n4.506806207552589 0.5485191793532559 9.066080442333323\n2.556615421341579 7.713877500000001 3.848395\n5.48334042134158 2.5712925 3.848395\n3.2968345786584186 2.5712925 11.545185\n0.3701095786584202 7.713877500000001 11.545185\n""CIF file written using JARVIS-Tools package.\ndata_Er3SiSe2O10F\n_symmetry_space_group_name_H-M 'Pnna'\n_cell_length_a 5.85345\n_cell_length_b 10.2852\n_cell_length_c 15.3936\n_cell_angle_alpha 90\n_cell_angle_beta 90\n_cell_angle_gamma 90\n\n_symmetry_Int_Tables_number 52\n_chemical_formula_structural Er3SiSe2O10F\n_chemical_formula_sum Er2Si4Se8O40F4\n_cell_volume 926.7509886770329\n_cell_formula_units_Z 4\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 Er Er1 1 0.92807 0.88656 0.65273 1\n Er Er2 1 0.07193 0.11344 0.34727 1\n Er Er3 1 0.25000 0.37404 0.50000 1\n Er Er4 1 0.75000 0.62596 0.50000 1\n Er Er5 1 0.42807 0.11344 0.65273 1\n Er Er6 1 0.42807 0.38656 0.84727 1\n Er Er7 1 0.57193 0.61344 0.15273 1\n Er Er8 1 0.75000 0.87404 0.00000 1\n Er Er9 1 0.92807 0.61344 0.84727 1\n Er Er10 1 0.07193 0.38656 0.15273 1\n Er Er11 1 0.57193 0.88656 0.34727 1\n Er Er12 1 0.25000 0.12596 0.00000 1\n F F1 1 0.93677 0.25000 0.25000 1\n F F2 1 0.43677 0.75000 0.25000 1\n F F3 1 0.56323 0.25000 0.75000 1\n F F4 1 0.06323 0.75000 0.75000 1\n O O1 1 0.76994 0.05333 0.58895 1\n O O2 1 0.12046 0.46702 0.75482 1\n O O3 1 0.37954 0.46702 0.24518 1\n O O4 1 0.52132 0.22639 0.52769 1\n O O5 1 0.32165 0.28120 0.36111 1\n O O6 1 0.76994 0.44667 0.91105 1\n O O7 1 0.26994 0.55333 0.91105 1\n O O8 1 0.32165 0.21880 0.13889 1\n O O9 1 0.52132 0.27361 0.97231 1\n O O10 1 0.17835 0.28120 0.63889 1\n O O11 1 0.47931 0.51350 0.58640 1\n O O12 1 0.02132 0.72639 0.97231 1\n O O13 1 0.82165 0.71880 0.36111 1\n O O14 1 0.62046 0.53298 0.75482 1\n O O15 1 0.67835 0.78120 0.86111 1\n O O16 1 0.52069 0.48650 0.41360 1\n O O17 1 0.26994 0.94667 0.58895 1\n O O18 1 0.12046 0.03298 0.74518 1\n O O19 1 0.67835 0.71880 0.63889 1\n O O20 1 0.02069 0.51350 0.41360 1\n O O21 1 0.97868 0.27361 0.02769 1\n O O22 1 0.62046 0.96702 0.74518 1\n O O23 1 0.23006 0.94667 0.41105 1\n O O24 1 0.87954 0.53298 0.24518 1\n O O25 1 0.97868 0.22639 0.47231 1\n O O26 1 0.23006 0.55333 0.08895 1\n O O27 1 0.47931 0.98650 0.91360 1\n O O28 1 0.97931 0.01350 0.91360 1\n O O29 1 0.17835 0.21880 0.86111 1\n O O30 1 0.02132 0.77361 0.52769 1\n O O31 1 0.37954 0.03298 0.25482 1\n O O32 1 0.73006 0.44667 0.08895 1\n O O33 1 0.73006 0.05333 0.41105 1\n O O34 1 0.02069 0.98650 0.08640 1\n O O35 1 0.47868 0.77361 0.47231 1\n O O36 1 0.87954 0.96702 0.25482 1\n O O37 1 0.52069 0.01350 0.08640 1\n O O38 1 0.82165 0.78120 0.13889 1\n O O39 1 0.97931 0.48650 0.58640 1\n O O40 1 0.47868 0.72639 0.02769 1\n Se Se1 1 0.53538 0.11630 0.17522 1\n Se Se2 1 0.96462 0.11630 0.82478 1\n Se Se3 1 0.96462 0.38370 0.67522 1\n Se Se4 1 0.53538 0.38370 0.32478 1\n Se Se5 1 0.03538 0.88370 0.17522 1\n Se Se6 1 0.03538 0.61630 0.32478 1\n Se Se7 1 0.46462 0.88370 0.82478 1\n Se Se8 1 0.46462 0.61630 0.67522 1\n Si Si1 1 0.75000 0.14265 0.50000 1\n Si Si2 1 0.25000 0.85735 0.50000 1\n Si Si3 1 0.75000 0.35735 0.00000 1\n Si Si4 1 0.25000 0.64265 0.00000 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