65055'5,10,15,20,25,30,35,40,45,50,55,60,65,70,75,80''-16.1396624,-17.35686658,-18.72270766,-18.743763,-18.73702989,-18.7303266,-18.71805258,-18.71432753,-18.71137734,-18.71344348,-18.71341126,-18.71320915,-18.71368529,-18.71373299,-18.71377961,-18.71352905''500,550,600,650,700,750,800,850,900''-17.35937059,-17.3568666,-17.35552476,-17.35478852,-17.35471039,-17.35462368,-17.35508998,-17.35492321,-17.35498251'
/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-21350_PBEBO'https://www.materialsproject.org/materials/mp-21350''/rk2/knc6/JARVIS-DFT/Ehull-bulk/mp-21350_PBEBO'JARVIS-ID'JARVIS-ID'JARVIS-DFT-VASP'JARVIS-DFT-VASP'bulk'bulk'"16.687492607244245,20.06297629101631,23.68462755486995,26.528410215583367,31.23070478844926,33.48512074369673,33.74265713698992,37.86809671057242,39.56909712397092,40.77636824171287,43.42674983767946,44.34453125695105,47.698265894478666,48.4646803619991,49.309136683672186,50.05707395530104,51.61322929821207,53.9277254583894,54.45512993094203,55.924633025074506,56.85973743393238,61.084558665742385,65.14355937746122,66.4662802817048,66.93197431133146,67.7758311890696,68.30809271987575,69.60085141110129,70.81304981913888,77.0932736499321,84.49864297620968,95.37346672906517,99.02233443467905,100.4580755187871,105.19508880169217,109.20310377860103,110.48579845765174,128.49042902282667,133.38470999639665,146.54254019837046,151.05357945176314,153.65395695753008""5.312597905233265,4.425757911042266,3.756574004507889,3.359981934635296,2.863979650862673,2.6761371820435547,2.6562989526166323,2.375866010644913,2.2775658724943777,2.212878955521133,2.083772337435121,2.042753521879016,1.906661557422196,1.8782870022539444,1.8480794975585044,1.8222060483571225,1.7708659684110881,1.7002021353610832,1.684976120391657,1.644135668804703,1.6192984557625305,1.5170393420278816,1.4319898254313366,1.4066673678567643,1.3980077524868177,1.3826424477102477,1.3731612961465876,1.3507857573080695,1.3306085619101213,1.2371310438945935,1.1465914771377028,1.0425230714360239,1.0136581512659057,1.0030082501103577,0.9704570419954344,0.9457476059412911,0.9383425599681819,0.8559482276537566,0.8394222301872876,0.8049884954034772,0.796187319513503,0.7917539628054465""3.8612833504093005,1.249221047807823,3.1389633533885744,2.0655172358003298,6.703661462326524,22.943874388202346,1.1591631036994279,4.1714630516183275,0.576734439911444,3.8369725394005454,1.6426941703595874,0.6460169533919808,0.9716942754143836,0.750331379997007,0.7746096144031082,2.714803080971583,1.7264333939241134,0.602737227715407,3.5792721638207876,1.5255019719326373,2.5223599539222805,1.1735028731431032,0.6106275500754118,2.3032385832915185,1.4196515177919578,1.515471494705424,0.6911487320266541,2.6979561842613706,1.4506858834470204,1.6205429338981732,1.0227915300792962,0.5933356019893882,0.7009456565159476,0.6053796755474702,0.9828197794450269,0.9134304998079484,0.6434534638827535,1.4201054341681987,0.5105689470447029,0.8014670854803928,1.6934338919949854,0.8617403876891182"JVASP-23566"DFT-SCF,JVASP-23566.zip,https://ndownloader.figshare.com/files/23286029;""JVASP-23566"Pr2MgGe2"Pr2MgGe2"Pr,Mg,Ge"Pr,Mg,Ge"3OptB88vdW"OptB88vdW"-0.77077-1.871831274/mmmP4/mbmtetragonal7.517.514.4390.090.090.07.517.514.4390.090.090.010106.001"n;a""Pr,2.063,5.773,0.901,0.0,8.738;Pr,2.067,5.773,0.902,0.0,8.741;Pr,2.067,5.773,0.902,0.0,8.741;Pr,2.063,5.773,0.901,0.0,8.738;Mg,0.188,6.093,0.015,0.0,6.295;Mg,0.187,6.092,0.015,0.0,6.295;Ge,1.134,1.267,9.991,0.0,12.392;Ge,1.135,1.267,9.989,0.0,12.391;Ge,1.134,1.267,9.991,0.0,12.392;Ge,1.135,1.267,9.989,0.0,12.391"249.8190.669"120\n15.02604 0.0 0.0 0.0 15.02604 0.0 0.0 0.0 13.27752\nPr -0.9687 -4.7252 3.5407\nPr -0.9687 -4.7252 7.9665\nPr -0.9687 -4.7252 12.3924\nPr -0.9687 2.7878 3.5407\nPr -0.9687 2.7878 7.9665\nPr -0.9687 2.7878 12.3924\nPr 6.5443 -4.7252 3.5407\nPr 6.5443 -4.7252 7.9665\nPr 6.5443 -4.7252 12.3924\nPr 6.5443 2.7878 3.5407\nPr 6.5443 2.7878 7.9665\nPr 6.5443 2.7878 12.3924\nPr -2.0365 -0.9687 3.5407\nPr -2.0365 -0.9687 7.9665\nPr -2.0365 -0.9687 12.3924\nPr -2.0365 6.5443 3.5407\nPr -2.0365 6.5443 7.9665\nPr -2.0365 6.5443 12.3924\nPr 5.4765 -0.9687 3.5407\nPr 5.4765 -0.9687 7.9665\nPr 5.4765 -0.9687 12.3924\nPr 5.4765 6.5443 3.5407\nPr 5.4765 6.5443 7.9665\nPr 5.4765 6.5443 12.3924\nPr -4.7252 -5.793 3.5407\nPr -4.7252 -5.793 7.9665\nPr -4.7252 -5.793 12.3924\nPr -4.7252 1.72 3.5407\nPr -4.7252 1.72 7.9665\nPr -4.7252 1.72 12.3924\nPr 2.7878 -5.793 3.5407\nPr 2.7878 -5.793 7.9665\nPr 2.7878 -5.793 12.3924\nPr 2.7878 1.72 3.5407\nPr 2.7878 1.72 7.9665\nPr 2.7878 1.72 12.3924\nPr -5.793 -2.0365 3.5407\nPr -5.793 -2.0365 7.9665\nPr -5.793 -2.0365 12.3924\nPr -5.793 5.4765 3.5407\nPr -5.793 5.4765 7.9665\nPr -5.793 5.4765 12.3924\nPr 1.72 -2.0365 3.5407\nPr 1.72 -2.0365 7.9665\nPr 1.72 -2.0365 12.3924\nPr 1.72 5.4765 3.5407\nPr 1.72 5.4765 7.9665\nPr 1.72 5.4765 12.3924\nMg -3.3809 -3.3809 1.3278\nMg -3.3809 -3.3809 5.7536\nMg -3.3809 -3.3809 10.1794\nMg -3.3809 4.1322 1.3278\nMg -3.3809 4.1322 5.7536\nMg -3.3809 4.1322 10.1794\nMg 4.1322 -3.3809 1.3278\nMg 4.1322 -3.3809 5.7536\nMg 4.1322 -3.3809 10.1794\nMg 4.1322 4.1322 1.3278\nMg 4.1322 4.1322 5.7536\nMg 4.1322 4.1322 10.1794\nMg -7.1374 -7.1374 1.3278\nMg -7.1374 -7.1374 5.7536\nMg -7.1374 -7.1374 10.1794\nMg -7.1374 0.3757 1.3278\nMg -7.1374 0.3757 5.7536\nMg -7.1374 0.3757 10.1794\nMg 0.3757 -7.1374 1.3278\nMg 0.3757 -7.1374 5.7536\nMg 0.3757 -7.1374 10.1794\nMg 0.3757 0.3757 1.3278\nMg 0.3757 0.3757 5.7536\nMg 0.3757 0.3757 10.1794\nGe -2.4716 -6.2281 1.3278\nGe -2.4716 -6.2281 5.7536\nGe -2.4716 -6.2281 10.1794\nGe -2.4716 1.2849 1.3278\nGe -2.4716 1.2849 5.7536\nGe -2.4716 1.2849 10.1794\nGe 5.0414 -6.2281 1.3278\nGe 5.0414 -6.2281 5.7536\nGe 5.0414 -6.2281 10.1794\nGe 5.0414 1.2849 1.3278\nGe 5.0414 1.2849 5.7536\nGe 5.0414 1.2849 10.1794\nGe -0.5336 -2.4716 1.3278\nGe -0.5336 -2.4716 5.7536\nGe -0.5336 -2.4716 10.1794\nGe -0.5336 5.0414 1.3278\nGe -0.5336 5.0414 5.7536\nGe -0.5336 5.0414 10.1794\nGe 6.9794 -2.4716 1.3278\nGe 6.9794 -2.4716 5.7536\nGe 6.9794 -2.4716 10.1794\nGe 6.9794 5.0414 1.3278\nGe 6.9794 5.0414 5.7536\nGe 6.9794 5.0414 10.1794\nGe -4.2901 -0.5336 1.3278\nGe -4.2901 -0.5336 5.7536\nGe -4.2901 -0.5336 10.1794\nGe -4.2901 6.9794 1.3278\nGe -4.2901 6.9794 5.7536\nGe -4.2901 6.9794 10.1794\nGe 3.2229 -0.5336 1.3278\nGe 3.2229 -0.5336 5.7536\nGe 3.2229 -0.5336 10.1794\nGe 3.2229 6.9794 1.3278\nGe 3.2229 6.9794 5.7536\nGe 3.2229 6.9794 10.1794\nGe -6.2281 -4.2901 1.3278\nGe -6.2281 -4.2901 5.7536\nGe -6.2281 -4.2901 10.1794\nGe -6.2281 3.2229 1.3278\nGe -6.2281 3.2229 5.7536\nGe -6.2281 3.2229 10.1794\nGe 1.2849 -4.2901 1.3278\nGe 1.2849 -4.2901 5.7536\nGe 1.2849 -4.2901 10.1794\nGe 1.2849 3.2229 1.3278\nGe 1.2849 3.2229 5.7536\nGe 1.2849 3.2229 10.1794\n""Pr48Mg24Ge48\n1.0\n15.02604 0.0 0.0\n0.0 15.02604 0.0\n0.0 0.0 13.27752\nPr Mg Ge\n48 24 48\nCartesian\n6.168681965282489 2.412171965282489 2.21292\n2.412171965282489 1.3443380347175111 11.0646\n2.412171965282489 8.85735803471751 2.21292\n2.412171965282489 8.85735803471751 6.6387599999999996\n9.925191965282488 1.3443380347175111 2.21292\n9.925191965282488 1.3443380347175111 6.6387599999999996\n9.925191965282488 1.3443380347175111 11.0646\n9.925191965282488 8.85735803471751 2.21292\n9.925191965282488 8.85735803471751 6.6387599999999996\n9.925191965282488 8.85735803471751 11.0646\n1.3443380347175111 5.100848034717511 2.21292\n1.3443380347175111 5.100848034717511 6.6387599999999996\n1.3443380347175111 5.100848034717511 11.0646\n1.3443380347175111 12.61386803471751 2.21292\n1.3443380347175111 12.61386803471751 6.6387599999999996\n1.3443380347175111 12.61386803471751 11.0646\n8.85735803471751 5.100848034717511 2.21292\n8.85735803471751 5.100848034717511 6.6387599999999996\n8.85735803471751 5.100848034717511 11.0646\n8.85735803471751 12.61386803471751 2.21292\n8.85735803471751 12.61386803471751 6.6387599999999996\n8.85735803471751 12.61386803471751 11.0646\n2.412171965282489 1.3443380347175111 6.6387599999999996\n2.412171965282489 1.3443380347175111 2.21292\n2.412171965282489 8.85735803471751 11.0646\n12.61386803471751 13.681701965282489 6.6387599999999996\n6.168681965282489 2.412171965282489 6.6387599999999996\n6.168681965282489 2.412171965282489 11.0646\n6.168681965282489 9.925191965282488 2.21292\n6.168681965282489 9.925191965282488 6.6387599999999996\n6.168681965282489 9.925191965282488 11.0646\n12.61386803471751 13.681701965282489 11.0646\n13.681701965282489 2.412171965282489 6.6387599999999996\n13.681701965282489 2.412171965282489 11.0646\n13.681701965282489 9.925191965282488 2.21292\n13.681701965282489 9.925191965282488 6.6387599999999996\n13.681701965282489 9.925191965282488 11.0646\n13.681701965282489 2.412171965282489 2.21292\n5.100848034717511 6.168681965282489 6.6387599999999996\n5.100848034717511 6.168681965282489 11.0646\n5.100848034717511 13.681701965282489 2.21292\n5.100848034717511 13.681701965282489 6.6387599999999996\n5.100848034717511 13.681701965282489 11.0646\n12.61386803471751 6.168681965282489 2.21292\n12.61386803471751 6.168681965282489 6.6387599999999996\n12.61386803471751 6.168681965282489 11.0646\n12.61386803471751 13.681701965282489 2.21292\n5.100848034717511 6.168681965282489 2.21292\n0.0 0.0 8.85168\n0.0 7.51302 0.0\n0.0 7.51302 4.42584\n0.0 7.51302 8.85168\n7.51302 0.0 0.0\n7.51302 7.51302 8.85168\n7.51302 0.0 8.85168\n7.51302 7.51302 0.0\n7.51302 7.51302 4.42584\n0.0 0.0 4.42584\n7.51302 0.0 4.42584\n0.0 0.0 0.0\n11.26953 11.26953 8.85168\n11.26953 11.26953 4.42584\n3.75651 3.75651 4.42584\n3.75651 3.75651 8.85168\n3.75651 11.26953 0.0\n3.75651 11.26953 4.42584\n3.75651 3.75651 0.0\n11.26953 3.75651 0.0\n11.26953 3.75651 4.42584\n11.26953 3.75651 8.85168\n11.26953 11.26953 0.0\n3.75651 11.26953 8.85168\n10.360277838841004 14.116787838841002 0.0\n2.8472578388410037 6.603767838841003 4.42584\n2.8472578388410037 6.603767838841003 8.85168\n2.8472578388410037 14.116787838841002 0.0\n2.8472578388410037 14.116787838841002 4.42584\n2.8472578388410037 14.116787838841002 8.85168\n10.360277838841004 6.603767838841003 0.0\n10.360277838841004 6.603767838841003 4.42584\n10.360277838841004 6.603767838841003 8.85168\n10.360277838841004 14.116787838841002 4.42584\n0.9092521611589969 10.360277838841004 4.42584\n0.9092521611589969 2.8472578388410037 0.0\n0.9092521611589969 2.8472578388410037 4.42584\n0.9092521611589969 2.8472578388410037 8.85168\n0.9092521611589969 10.360277838841004 0.0\n2.8472578388410037 6.603767838841003 0.0\n0.9092521611589969 10.360277838841004 8.85168\n8.422272161158997 2.8472578388410037 0.0\n8.422272161158997 2.8472578388410037 4.42584\n8.422272161158997 2.8472578388410037 8.85168\n8.422272161158997 10.360277838841004 0.0\n10.360277838841004 14.116787838841002 8.85168\n14.116787838841002 12.178782161158995 8.85168\n14.116787838841002 4.665762161158996 0.0\n14.116787838841002 12.178782161158995 0.0\n4.665762161158996 0.9092521611589969 0.0\n4.665762161158996 0.9092521611589969 4.42584\n4.665762161158996 0.9092521611589969 8.85168\n4.665762161158996 8.422272161158997 0.0\n4.665762161158996 8.422272161158997 4.42584\n4.665762161158996 8.422272161158997 8.85168\n12.178782161158995 0.9092521611589969 0.0\n12.178782161158995 0.9092521611589969 4.42584\n12.178782161158995 0.9092521611589969 8.85168\n12.178782161158995 8.422272161158997 0.0\n12.178782161158995 8.422272161158997 4.42584\n12.178782161158995 8.422272161158997 8.85168\n6.603767838841003 4.665762161158996 0.0\n6.603767838841003 4.665762161158996 4.42584\n6.603767838841003 4.665762161158996 8.85168\n6.603767838841003 12.178782161158995 0.0\n6.603767838841003 12.178782161158995 4.42584\n6.603767838841003 12.178782161158995 8.85168\n8.422272161158997 10.360277838841004 4.42584\n14.116787838841002 4.665762161158996 4.42584\n14.116787838841002 4.665762161158996 8.85168\n14.116787838841002 12.178782161158995 4.42584\n8.422272161158997 10.360277838841004 8.85168\n""Pr4Mg2Ge4\n1.0\n7.513021128817079 0.0 0.0\n-0.0 7.513021128817079 -0.0\n0.0 -0.0 4.4258427179614115\nPr Mg Ge\n4 2 4\nCartesian\n2.412171965282489 6.168681965282489 2.21292\n6.168681965282489 5.100848034717511 2.21292\n1.3443380347175113 2.412171965282489 2.21292\n5.100848034717511 1.3443380347175113 2.21292\n3.75651 3.75651 0.0\n0.0 0.0 0.0\n0.9092521611589964 4.665762161158997 0.0\n4.665762161158997 6.603767838841002 0.0\n6.603767838841002 2.8472578388410046 0.0\n2.8472578388410046 0.9092521611589964 0.0\n""CIF file written using JARVIS-Tools package.\ndata_Pr2MgGe2\n_symmetry_space_group_name_H-M 'P4/mbm'\n_cell_length_a 7.51302\n_cell_length_b 7.51302\n_cell_length_c 4.42584\n_cell_angle_alpha 90\n_cell_angle_beta 90\n_cell_angle_gamma 90\n\n_symmetry_Int_Tables_number 127\n_chemical_formula_structural Pr2MgGe2\n_chemical_formula_sum Pr4Mg2Ge4\n_cell_volume 249.81884530837849\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 0.12102 0.62102 -0.00000 1\n Ge Ge2 1 0.62102 0.87898 -0.00000 1\n Ge Ge3 1 0.87898 0.37898 0.00000 1\n Ge Ge4 1 0.37898 0.12102 0.00000 1\n Mg Mg1 1 0.50000 0.50000 -0.00000 1\n Mg Mg2 1 0.00000 0.00000 -0.00000 1\n Pr Pr1 1 0.32107 0.82107 0.50000 1\n Pr Pr2 1 0.82107 0.67893 0.50000 1\n Pr Pr3 1 0.17893 0.32107 0.50000 1\n Pr Pr4 1 0.67893 0.17893 0.50000 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