{"id":15338,"mofid":"[O-]C(=O)c1cc(F)c(c(c1F)F)C(=O)[O-].[O-]C(=O)c1cc(F)c(cc1F)C(=O)[O-].[O-]C(=O)c1ccc(c(c1)F)C(=O)[O-].[Zn][O]([Zn])([Zn])[Zn] MOFid-v1.pcu.cat0","mofkey":"Zn.LWKOWFVDUSZDRA.SEOCHRNHZMPVAE.YUWKPDBHJFNMAD.MOFkey-v1.pcu","hashkey":"729f08df2596841a7810df474afed1f764a2d6ba85dca942fa","name":"hMOF-6","void_fraction":0.754903,"surface_area_m2g":3174.5,"surface_area_m2cm3":2227.6,"pld":9.75,"lcd":10.75,"pxrd":null,"pore_size_distribution":null,"database":"hMOF","batch_number":null,"elements":[{"symbol":"Zn","name":"Zinc"},{"symbol":"O","name":"Oxygen"},{"symbol":"C","name":"Carbon"},{"symbol":"H","name":"Hydrogen"},{"symbol":"F","name":"Fluorine"}],"cif":"data_functionalizedCrystal\n_audit_creation_method\t'MofGen! by Chris Wilmer'\n_symmetry_space_group_name_H-M\t'P1'\n_symmetry_Int_Tables_number\t1\n_symmetry_cell_setting\ttriclinic\nloop_\n_symmetry_equiv_pos_as_xyz\n  x,y,z\n_cell_length_a\t12.759393\n_cell_length_b\t12.759401\n_cell_length_c\t12.759399\n_cell_angle_alpha\t89.983359\n_cell_angle_beta\t89.967969\n_cell_angle_gamma\t90.019837\nloop_\n_atom_site_label\n_atom_site_type_symbol\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\nZn1\tZn\t-0.594017\t-1.606252\t-0.418161\nZn2\tZn\t-0.418336\t-1.606145\t-0.593880\nZn3\tZn\t-0.418352\t-1.430554\t-0.418220\nZn4\tZn\t-0.593973\t-1.430541\t-0.593803\nO5\tO\t-0.506170\t-1.518373\t-0.506016\nO6\tO\t-0.570724\t-1.753259\t-0.441478\nO7\tO\t-0.271317\t-1.582813\t-0.570635\nO8\tO\t-0.441680\t-1.453911\t-0.271191\nO9\tO\t-0.441652\t-1.753180\t-0.570578\nO10\tO\t-0.570740\t-1.582995\t-0.271148\nO11\tO\t-0.271329\t-1.453807\t-0.441579\nO12\tO\t-0.441637\t-1.283531\t-0.441505\nO13\tO\t-0.741000\t-1.453889\t-0.570447\nO14\tO\t-0.570665\t-1.283522\t-0.570504\nO15\tO\t-0.741032\t-1.582983\t-0.441403\nO16\tO\t-0.441609\t-1.582801\t-0.740891\nO17\tO\t-0.570649\t-1.453785\t-0.740834\nC18\tC\t-0.506149\t-1.245406\t-0.506003\nC19\tC\t-0.506165\t-1.128629\t-0.506023\nC20\tC\t-0.506146\t-1.518309\t-0.778984\nC21\tC\t-0.506171\t-1.518377\t-0.895760\nC22\tC\t-0.780203\t-1.518446\t-0.505910\nC23\tC\t-0.896980\t-1.518478\t-0.505865\nC24\tC\t-0.951848\t-1.451328\t-0.438653\nC25\tC\t-1.061572\t-1.451353\t-0.438620\nC26\tC\t-1.061551\t-1.585685\t-0.573015\nC27\tC\t-0.951829\t-1.585654\t-0.573052\nC28\tC\t-0.233202\t-1.518360\t-0.506046\nC29\tC\t-0.116426\t-1.518533\t-0.505796\nC30\tC\t-0.506191\t-1.792406\t-0.506030\nC31\tC\t-0.506200\t-1.909183\t-0.506036\nC32\tC\t-0.573244\t-1.073790\t-0.573296\nC33\tC\t-0.573265\t-0.964066\t-0.573300\nC34\tC\t-0.439118\t-0.964030\t-0.438756\nC35\tC\t-0.439104\t-1.073752\t-0.438747\nC36\tC\t-0.439056\t-1.585632\t-0.950617\nC37\tC\t-0.439091\t-1.585700\t-1.060341\nC38\tC\t-0.573359\t-1.451248\t-1.060342\nC39\tC\t-0.573328\t-1.451187\t-0.950620\nC40\tC\t-0.506217\t-1.518466\t-0.231983\nC41\tC\t-0.506237\t-1.518506\t-0.115206\nH42\tH\t-0.907193\t-1.396629\t-0.383945\nF43\tF\t-0.367750\t-0.905617\t-0.367161\nH44\tH\t-1.106240\t-1.396672\t-0.383891\nF45\tF\t-0.367583\t-1.657144\t-0.892234\nF46\tF\t-0.644769\t-1.379606\t-0.892234\nH47\tH\t-0.384480\t-1.118403\t-0.383959\nH48\tH\t-1.106222\t-1.640379\t-0.627715\nF49\tF\t-0.644619\t-1.132190\t-0.644894\nF50\tF\t-0.893431\t-1.657124\t-0.644596\nF51\tF\t-0.367661\t-1.657284\t-1.118718\nH52\tH\t-0.627889\t-0.919420\t-0.628078\nH53\tH\t-0.628034\t-1.396543\t-1.105022\n","url":"/mofs/15338.json","adsorbates":[{"id":24,"InChIKey":"CURLTUGMZLYLDI-UHFFFAOYSA-N","name":"CarbonDioxide","InChICode":"InChI=1S/CO2/c2-1-3","formula":"CO2"},{"id":33,"InChIKey":"DNNSSWSSYDEUBZ-UHFFFAOYSA-N","name":"Krypton","InChICode":"InChI=1S/Kr","formula":"Kr"},{"id":39,"InChIKey":"HNFHKCVQCLJFQ-UHFFFAOYSA-N","name":"Xenon","InChICode":"InChI=1S/Xe","formula":"Xe"},{"id":80,"InChIKey":"IJGRMHOSHXDMSA-UHFFFAOYSA-N","name":"Nitrogen","InChICode":"InChI=1S/N2/c1-2","formula":"N2"},{"id":227,"InChIKey":"UFHFLCQGNIYNRP-UHFFFAOYSA-N","name":"Hydrogen","InChICode":"InChI=1S/H2/h1H","formula":"H2"},{"id":243,"InChIKey":"VNWKTOKETHGBQD-UHFFFAOYSA-N","name":"Methane","InChICode":"InChI=1S/CH4/h1H4","formula":"CH4"}],"heats":[{"batch_number":14,"adsorbates":[{"id":24,"InChIKey":"CURLTUGMZLYLDI-UHFFFAOYSA-N","name":"CarbonDioxide","InChICode":"InChI=1S/CO2/c2-1-3","formula":"CO2"}],"id":6452473,"digitizer":"S Bobbitt","simin":"SimulationType                MonteCarlo\nNumberOfCycles                1000\nNumberOfInitializationCycles  1000\nPrintEvery                    250\nRestartFile                   no\n\nChargeMethod                  Ewald\nCutOff                        12.0\nForcefield                    CrystalGenerator\nEwaldPrecision                1e-6\n\nUseChargesFromMOLFile yes\n\nFramework 0\nFrameworkName IRMOF-1_test\nInputFileType mol\nUnitCells 2 2 2\nHeliumVoidFraction 0.792\nExternalTemperature 298\nExternalPressure 0.01E5 0.05E5 0.1E5 0.5E5 2.5E5\n\nComponent 0 MoleculeName             CO2\n            StartingBead             0\n            MoleculeDefinition       TraPPE\n            IdealGasRosenbluthWeight 1.0\n            TranslationProbability   1.0\n            RotationProbability      1.0\n            ReinsertionProbability   1.0\n            SwapProbability          1.0\n            CreateNumberOfMolecules  0","DOI":"10.1039/C2EE23201D","doi_url":"https://pubs.rsc.org/en/content/articlehtml/2012/ee/c2ee23201d?casa_token=c1Grx6ihYUUAAAAA:-XLnwTHPi7_fEhksakQrtAdf-b9hJNlf5y244-ljUQu7BdVNpPxoEl3B8WB3lRfihJQ4Kdrlij5naRA","date":"2021-16-02","temperature":298.0,"adsorbent_forcefield":"UFF","molecule_forcefield":"TraPPE","adsorbent":{"id":15338,"name":"hMOF-6"},"category":"exp","adsorptionUnits":"kj/mol","pressureUnits":"bar","compositionType":"molefraction","isotherm_data":[{"pressure":0.01,"total_adsorption":30.813,"species_data":[{"InChIKey":"CURLTUGMZLYLDI-UHFFFAOYSA-N","name":"CarbonDioxide","composition":1.0,"adsorption":30.813}]},{"pressure":0.1,"total_adsorption":25.874,"species_data":[{"InChIKey":"CURLTUGMZLYLDI-UHFFFAOYSA-N","name":"CarbonDioxide","composition":1.0,"adsorption":25.874}]},{"pressure":2.5,"total_adsorption":19.7505,"species_data":[{"InChIKey":"CURLTUGMZLYLDI-UHFFFAOYSA-N","name":"CarbonDioxide","composition":1.0,"adsorption":19.7505}]},{"pressure":0.05,"total_adsorption":25.5693,"species_data":[{"InChIKey":"CURLTUGMZLYLDI-UHFFFAOYSA-N","name":"CarbonDioxide","composition":1.0,"adsorption":25.5693}]},{"pressure":0.5,"total_adsorption":20.8528,"species_data":[{"InChIKey":"CURLTUGMZLYLDI-UHFFFAOYSA-N","name":"CarbonDioxide","composition":1.0,"adsorption":20.8528}]}],"isotherm_url":"/isotherms/6452473.json"},{"batch_number":16,"adsorbates":[{"id":227,"InChIKey":"UFHFLCQGNIYNRP-UHFFFAOYSA-N","name":"Hydrogen","InChICode":"InChI=1S/H2/h1H","formula":"H2"}],"id":6590124,"digitizer":"S Bobbitt","simin":"SimulationType                MonteCarlo\nNumberOfCycles                2000\nNumberOfInitializationCycles  2000\nPrintEvery                    250\nRestart File                  no\n\nRemoveAtomNumberCodeFromLabel yes\n\nCutOffVDW                     12.8\nForcefield                    UFF_FH\n\nFramework 0\nFrameworkName this_name_changes\nUnitCells 2 2 2\nHeliumVoidFraction 0.8000\nExternalTemperature 77\nExternalPressure 2E5\n\n\nComponent 0 MoleculeName            hydrogen\n            StartingBead             0\n            MoleculeDefinition       TraPPE\n            IdealGasRosenbluthWeight 1.0\n            TranslationProbability   1.0\n            ReinsertionProbability   1.0\n            SwapProbability          1.0\n            CreateNumberOfMolecules  0\n","DOI":"10.1021/acs.jpcc.6b08729","doi_url":"https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b08729?casa_token=7Dx9VmjlRIkAAAAA:CbUhQ50anABy5Q_YY-QUM-aA1GCi3uLVMI6SJp4OHe3mDkUlf0yAd7z7eQhHs1qKu79OTrDKB05QJAHN","date":"2021-57-03","temperature":77.0,"adsorbent_forcefield":"UFF","molecule_forcefield":"Darkrim-Levesque","adsorbent":{"id":15338,"name":"hMOF-6"},"category":"exp","adsorptionUnits":"kj/mol","pressureUnits":"bar","compositionType":"molefraction","isotherm_data":[{"pressure":2.0,"total_adsorption":3.84026,"species_data":[{"InChIKey":"UFHFLCQGNIYNRP-UHFFFAOYSA-N","name":"Hydrogen","composition":1.0,"adsorption":3.84026}]},{"pressure":100.0,"total_adsorption":4.36235,"species_data":[{"InChIKey":"UFHFLCQGNIYNRP-UHFFFAOYSA-N","name":"Hydrogen","composition":1.0,"adsorption":4.36235}]}],"isotherm_url":"/isotherms/6590124.json"},{"batch_number":18,"adsorbates":[{"id":243,"InChIKey":"VNWKTOKETHGBQD-UHFFFAOYSA-N","name":"Methane","InChICode":"InChI=1S/CH4/h1H4","formula":"CH4"}],"id":6728077,"digitizer":"S Bobbitt","simin":"SimulationType                MonteCarlo\nNumberOfCycles                1500\nNumberOfInitializationCycles  1500\nPrintEvery                    1500\nRestart File                  no\n\nChargeMethod                  none\nCutOff                        12.8\nForcefield                    CrystalGenerator\nEwaldPrecision                1e-6\n\nFramework 0\nFrameworkName hypotheticalMOF_0\nInputFileType mol\nUnitCells 2 2 2\nHeliumVoidFraction 0.741222\nExternalTemperature 298\nExternalPressure 35E5\n\n\nComponent 0 MoleculeName            methane\n            StartingBead             0\n            MoleculeDefinition       TraPPE\n            IdealGasRosenbluthWeight 1.0\n            TranslationProbability   1.0\n            RotationProbability      1.0\n            ReinsertionProbability   1.0\n            SwapProbability          1.0\n            CreateNumberOfMolecules  0\n","DOI":"10.1038/nchem.1192","doi_url":"https://www.nature.com/articles/nchem.1192","date":"2021-27-04","temperature":298.0,"adsorbent_forcefield":"UFF","molecule_forcefield":"TraPPE","adsorbent":{"id":15338,"name":"hMOF-6"},"category":"exp","adsorptionUnits":"kj/mol","pressureUnits":"bar","compositionType":"molefraction","isotherm_data":[{"pressure":35.0,"total_adsorption":12.7215,"species_data":[{"InChIKey":"VNWKTOKETHGBQD-UHFFFAOYSA-N","name":"Methane","composition":1.0,"adsorption":12.7215}]}],"isotherm_url":"/isotherms/6728077.json"},{"batch_number":19,"adsorbates":[{"id":243,"InChIKey":"VNWKTOKETHGBQD-UHFFFAOYSA-N","name":"Methane","InChICode":"InChI=1S/CH4/h1H4","formula":"CH4"}],"id":6866030,"digitizer":"S Bobbitt","simin":"SimulationType                MonteCarlo\nNumberOfCycles                1000\nNumberOfInitializationCycles  1000\nPrintEvery                    250\nRestartFile                   no\n\nChargeMethod                  none\nCutOff                        12.0\nForcefield                    CrystalGenerator\nEwaldPrecision                1e-6\n\nFramework 0\nFrameworkName IRMOF-1\nInputFileType mol\nUnitCells 2 2 2\nHeliumVoidFraction 0.792\nExternalTemperature 298\nExternalPressure 0.05E5 0.5E5 0.9E5 2.5E5 4.5E5\n\nComponent 0 MoleculeName            methane\n            StartingBead             0\n            MoleculeDefinition       TraPPE\n            IdealGasRosenbluthWeight 1.0\n            TranslationProbability   1.0\n            RotationProbability      1.0\n            ReinsertionProbability   1.0\n            SwapProbability          1.0\n            CreateNumberOfMolecules  0\n\n","DOI":"10.1039/C2EE23201D","doi_url":"https://pubs.rsc.org/en/content/articlehtml/2012/ee/c2ee23201d?casa_token=c1Grx6ihYUUAAAAA:-XLnwTHPi7_fEhksakQrtAdf-b9hJNlf5y244-ljUQu7BdVNpPxoEl3B8WB3lRfihJQ4Kdrlij5naRA","date":"2021-11-05","temperature":298.0,"adsorbent_forcefield":"UFF","molecule_forcefield":"TraPPE","adsorbent":{"id":15338,"name":"hMOF-6"},"category":"exp","adsorptionUnits":"kj/mol","pressureUnits":"bar","compositionType":"molefraction","isotherm_data":[{"pressure":2.5,"total_adsorption":10.5605,"species_data":[{"InChIKey":"VNWKTOKETHGBQD-UHFFFAOYSA-N","name":"Methane","composition":1.0,"adsorption":10.5605}]},{"pressure":4.5,"total_adsorption":10.6537,"species_data":[{"InChIKey":"VNWKTOKETHGBQD-UHFFFAOYSA-N","name":"Methane","composition":1.0,"adsorption":10.6537}]},{"pressure":0.05,"total_adsorption":10.3873,"species_data":[{"InChIKey":"VNWKTOKETHGBQD-UHFFFAOYSA-N","name":"Methane","composition":1.0,"adsorption":10.3873}]},{"pressure":0.5,"total_adsorption":10.4212,"species_data":[{"InChIKey":"VNWKTOKETHGBQD-UHFFFAOYSA-N","name":"Methane","composition":1.0,"adsorption":10.4212}]},{"pressure":0.9,"total_adsorption":10.5394,"species_data":[{"InChIKey":"VNWKTOKETHGBQD-UHFFFAOYSA-N","name":"Methane","composition":1.0,"adsorption":10.5394}]}],"isotherm_url":"/isotherms/6866030.json"},{"batch_number":21,"adsorbates":[{"id":80,"InChIKey":"IJGRMHOSHXDMSA-UHFFFAOYSA-N","name":"Nitrogen","InChICode":"InChI=1S/N2/c1-2","formula":"N2"}],"id":7003651,"digitizer":"S Bobbitt","simin":"SimulationType                MonteCarlo\nNumberOfCycles                1000\nNumberOfInitializationCycles  1000\nPrintEvery                    250\nRestartFile                   no\n\nChargeMethod                  Ewald\nCutOff                        12.0\nForcefield                    CrystalGenerator\nEwaldPrecision                1e-6\n\nUseChargesFromMOLFile yes\n\nFramework 0\nFrameworkName IRMOF-1_test\nInputFileType mol\nUnitCells 2 2 2\nHeliumVoidFraction 0.792\nExternalTemperature 298\nExternalPressure 0.09E5 0.9E5\n\nComponent 0 MoleculeName             N2\n            StartingBead             0\n            MoleculeDefinition       TraPPE\n            IdealGasRosenbluthWeight 1.0\n            TranslationProbability   1.0\n            RotationProbability      1.0\n            ReinsertionProbability   1.0\n            SwapProbability          1.0\n            CreateNumberOfMolecules  0","DOI":"10.1039/C2EE23201D","doi_url":"https://pubs.rsc.org/en/content/articlehtml/2012/ee/c2ee23201d?casa_token=c1Grx6ihYUUAAAAA:-XLnwTHPi7_fEhksakQrtAdf-b9hJNlf5y244-ljUQu7BdVNpPxoEl3B8WB3lRfihJQ4Kdrlij5naRA","date":"2021-24-06","temperature":298.0,"adsorbent_forcefield":"UFF","molecule_forcefield":"TraPPE","adsorbent":{"id":15338,"name":"hMOF-6"},"category":"exp","adsorptionUnits":"kj/mol","pressureUnits":"bar","compositionType":"molefraction","isotherm_data":[{"pressure":0.09,"total_adsorption":9.45166,"species_data":[{"InChIKey":"IJGRMHOSHXDMSA-UHFFFAOYSA-N","name":"Nitrogen","composition":1.0,"adsorption":9.45166}]},{"pressure":0.9,"total_adsorption":8.9719,"species_data":[{"InChIKey":"IJGRMHOSHXDMSA-UHFFFAOYSA-N","name":"Nitrogen","composition":1.0,"adsorption":8.9719}]}],"isotherm_url":"/isotherms/7003651.json"}],"isotherms":[{"batch_number":null,"adsorbates":[{"id":24,"InChIKey":"CURLTUGMZLYLDI-UHFFFAOYSA-N","name":"CarbonDioxide","InChICode":"InChI=1S/CO2/c2-1-3","formula":"CO2"}],"id":5105127,"digitizer":"S Bobbitt","simin":"SimulationType                MonteCarlo\nNumberOfCycles                1000\nNumberOfInitializationCycles  1000\nPrintEvery                    250\nRestartFile                   no\n\nChargeMethod                  Ewald\nCutOff                        12.0\nForcefield                    CrystalGenerator\nEwaldPrecision                1e-6\n\nUseChargesFromMOLFile yes\n\nFramework 0\nFrameworkName IRMOF-1_test\nInputFileType mol\nUnitCells 2 2 2\nHeliumVoidFraction 0.792\nExternalTemperature 298\nExternalPressure 0.01E5 0.05E5 0.1E5 0.5E5 2.5E5\n\nComponent 0 MoleculeName             CO2\n            StartingBead             0\n            MoleculeDefinition       TraPPE\n            IdealGasRosenbluthWeight 1.0\n            TranslationProbability   1.0\n            RotationProbability      1.0\n            ReinsertionProbability   1.0\n            SwapProbability          1.0\n            CreateNumberOfMolecules  0","DOI":"10.1039/C2EE23201D","doi_url":"https://pubs.rsc.org/en/content/articlehtml/2012/ee/c2ee23201d?casa_token=c1Grx6ihYUUAAAAA:-XLnwTHPi7_fEhksakQrtAdf-b9hJNlf5y244-ljUQu7BdVNpPxoEl3B8WB3lRfihJQ4Kdrlij5naRA","date":"2020-27-17","temperature":298.0,"adsorbent_forcefield":"UFF","molecule_forcefield":"TraPPE","adsorbent":{"id":15338,"name":"hMOF-6"},"category":"exp","adsorptionUnits":"mol/kg","pressureUnits":"bar","compositionType":"wt%","isotherm_data":[{"pressure":0.01,"total_adsorption":0.107653,"species_data":[{"InChIKey":"CURLTUGMZLYLDI-UHFFFAOYSA-N","name":"CarbonDioxide","composition":1.0,"adsorption":0.107653}]},{"pressure":0.1,"total_adsorption":1.19017,"species_data":[{"InChIKey":"CURLTUGMZLYLDI-UHFFFAOYSA-N","name":"CarbonDioxide","composition":1.0,"adsorption":1.19017}]},{"pressure":2.5,"total_adsorption":8.49693,"species_data":[{"InChIKey":"CURLTUGMZLYLDI-UHFFFAOYSA-N","name":"CarbonDioxide","composition":1.0,"adsorption":8.49693}]},{"pressure":0.05,"total_adsorption":0.702453,"species_data":[{"InChIKey":"CURLTUGMZLYLDI-UHFFFAOYSA-N","name":"CarbonDioxide","composition":1.0,"adsorption":0.702453}]},{"pressure":0.5,"total_adsorption":2.80141,"species_data":[{"InChIKey":"CURLTUGMZLYLDI-UHFFFAOYSA-N","name":"CarbonDioxide","composition":1.0,"adsorption":2.80141}]}],"isotherm_url":"/isotherms/5105127.json"},{"batch_number":null,"adsorbates":[{"id":80,"InChIKey":"IJGRMHOSHXDMSA-UHFFFAOYSA-N","name":"Nitrogen","InChICode":"InChI=1S/N2/c1-2","formula":"N2"}],"id":5380732,"digitizer":"S Bobbitt","simin":"SimulationType                MonteCarlo\nNumberOfCycles                1000\nNumberOfInitializationCycles  1000\nPrintEvery                    250\nRestartFile                   no\n\nChargeMethod                  Ewald\nCutOff                        12.0\nForcefield                    CrystalGenerator\nEwaldPrecision                1e-6\n\nUseChargesFromMOLFile yes\n\nFramework 0\nFrameworkName IRMOF-1_test\nInputFileType mol\nUnitCells 2 2 2\nHeliumVoidFraction 0.792\nExternalTemperature 298\nExternalPressure 0.09E5 0.9E5\n\nComponent 0 MoleculeName             N2\n            StartingBead             0\n            MoleculeDefinition       TraPPE\n            IdealGasRosenbluthWeight 1.0\n            TranslationProbability   1.0\n            RotationProbability      1.0\n            ReinsertionProbability   1.0\n            SwapProbability          1.0\n            CreateNumberOfMolecules  0","DOI":"10.1039/C2EE23201D","doi_url":"https://pubs.rsc.org/en/content/articlehtml/2012/ee/c2ee23201d?casa_token=c1Grx6ihYUUAAAAA:-XLnwTHPi7_fEhksakQrtAdf-b9hJNlf5y244-ljUQu7BdVNpPxoEl3B8WB3lRfihJQ4Kdrlij5naRA","date":"2020-43-18","temperature":298.0,"adsorbent_forcefield":"UFF","molecule_forcefield":"TraPPE","adsorbent":{"id":15338,"name":"hMOF-6"},"category":"exp","adsorptionUnits":"mol/kg","pressureUnits":"bar","compositionType":"wt%","isotherm_data":[{"pressure":0.09,"total_adsorption":0.0185118,"species_data":[{"InChIKey":"IJGRMHOSHXDMSA-UHFFFAOYSA-N","name":"Nitrogen","composition":1.0,"adsorption":0.0185118}]},{"pressure":0.9,"total_adsorption":0.161765,"species_data":[{"InChIKey":"IJGRMHOSHXDMSA-UHFFFAOYSA-N","name":"Nitrogen","composition":1.0,"adsorption":0.161765}]}],"isotherm_url":"/isotherms/5380732.json"},{"batch_number":null,"adsorbates":[{"id":243,"InChIKey":"VNWKTOKETHGBQD-UHFFFAOYSA-N","name":"Methane","InChICode":"InChI=1S/CH4/h1H4","formula":"CH4"}],"id":5518384,"digitizer":"S Bobbitt","simin":"SimulationType                MonteCarlo\nNumberOfCycles                1000\nNumberOfInitializationCycles  1000\nPrintEvery                    250\nRestartFile                   no\n\nChargeMethod                  none\nCutOff                        12.0\nForcefield                    CrystalGenerator\nEwaldPrecision                1e-6\n\nFramework 0\nFrameworkName IRMOF-1\nInputFileType mol\nUnitCells 2 2 2\nHeliumVoidFraction 0.792\nExternalTemperature 298\nExternalPressure 0.05E5 0.5E5 0.9E5 2.5E5 4.5E5\n\nComponent 0 MoleculeName            methane\n            StartingBead             0\n            MoleculeDefinition       TraPPE\n            IdealGasRosenbluthWeight 1.0\n            TranslationProbability   1.0\n            RotationProbability      1.0\n            ReinsertionProbability   1.0\n            SwapProbability          1.0\n            CreateNumberOfMolecules  0\n\n","DOI":"10.1039/C2EE23201D","doi_url":"https://pubs.rsc.org/en/content/articlehtml/2012/ee/c2ee23201d?casa_token=c1Grx6ihYUUAAAAA:-XLnwTHPi7_fEhksakQrtAdf-b9hJNlf5y244-ljUQu7BdVNpPxoEl3B8WB3lRfihJQ4Kdrlij5naRA","date":"2020-51-19","temperature":298.0,"adsorbent_forcefield":"UFF","molecule_forcefield":"TraPPE","adsorbent":{"id":15338,"name":"hMOF-6"},"category":"exp","adsorptionUnits":"mol/kg","pressureUnits":"bar","compositionType":"wt%","isotherm_data":[{"pressure":2.5,"total_adsorption":0.765963,"species_data":[{"InChIKey":"VNWKTOKETHGBQD-UHFFFAOYSA-N","name":"Methane","composition":1.0,"adsorption":0.765963}]},{"pressure":4.5,"total_adsorption":1.38056,"species_data":[{"InChIKey":"VNWKTOKETHGBQD-UHFFFAOYSA-N","name":"Methane","composition":1.0,"adsorption":1.38056}]},{"pressure":0.05,"total_adsorption":0.0145247,"species_data":[{"InChIKey":"VNWKTOKETHGBQD-UHFFFAOYSA-N","name":"Methane","composition":1.0,"adsorption":0.0145247}]},{"pressure":0.5,"total_adsorption":0.159771,"species_data":[{"InChIKey":"VNWKTOKETHGBQD-UHFFFAOYSA-N","name":"Methane","composition":1.0,"adsorption":0.159771}]},{"pressure":0.9,"total_adsorption":0.28195,"species_data":[{"InChIKey":"VNWKTOKETHGBQD-UHFFFAOYSA-N","name":"Methane","composition":1.0,"adsorption":0.28195}]}],"isotherm_url":"/isotherms/5518384.json"},{"batch_number":null,"adsorbates":[{"id":243,"InChIKey":"VNWKTOKETHGBQD-UHFFFAOYSA-N","name":"Methane","InChICode":"InChI=1S/CH4/h1H4","formula":"CH4"}],"id":5737345,"digitizer":"S Bobbitt","simin":"SimulationType                MonteCarlo\nNumberOfCycles                1500\nNumberOfInitializationCycles  1500\nPrintEvery                    1500\nRestart File                  no\n\nChargeMethod                  none\nCutOff                        12.8\nForcefield                    CrystalGenerator\nEwaldPrecision                1e-6\n\nFramework 0\nFrameworkName hypotheticalMOF_0\nInputFileType mol\nUnitCells 2 2 2\nHeliumVoidFraction 0.741222\nExternalTemperature 298\nExternalPressure 35E5\n\n\nComponent 0 MoleculeName            methane\n            StartingBead             0\n            MoleculeDefinition       TraPPE\n            IdealGasRosenbluthWeight 1.0\n            TranslationProbability   1.0\n            RotationProbability      1.0\n            ReinsertionProbability   1.0\n            SwapProbability          1.0\n            CreateNumberOfMolecules  0\n","DOI":"10.1038/nchem.1192","doi_url":"https://www.nature.com/articles/nchem.1192","date":"2021-04-23","temperature":298.0,"adsorbent_forcefield":"UFF","molecule_forcefield":"TraPPE","adsorbent":{"id":15338,"name":"hMOF-6"},"category":"exp","adsorptionUnits":"cm3(STP)/cm3","pressureUnits":"bar","compositionType":"wt%","isotherm_data":[{"pressure":35.0,"total_adsorption":128.267,"species_data":[{"InChIKey":"VNWKTOKETHGBQD-UHFFFAOYSA-N","name":"Methane","composition":1.0,"adsorption":128.267}]}],"isotherm_url":"/isotherms/5737345.json"},{"batch_number":1,"adsorbates":[{"id":39,"InChIKey":"HNFHKCVQCLJFQ-UHFFFAOYSA-N","name":"Xenon","InChICode":"InChI=1S/Xe","formula":"Xe"},{"id":33,"InChIKey":"DNNSSWSSYDEUBZ-UHFFFAOYSA-N","name":"Krypton","InChICode":"InChI=1S/Kr","formula":"Kr"}],"id":6012950,"digitizer":"S Bobbitt","simin":"SimulationType                MonteCarlo\nNumberOfCycles                1000\nNumberOfInitializationCycles  1000\nPrintEvery                    250\nRestart File                  no\n\nChargeMethod                  none\nCutOff                        12.0\nForcefield                    CrystalGenerator\n\nFramework 0\nFrameworkName ZIF-8\nInputFileType mol\nUnitCells 2 2 2\nHeliumVoidFraction 0.4951\nExternalTemperature 273\nExternalPressure 1e5\n\nComponent 0 MoleculeName        xenon\nChargeMethod                    None\nIdealGasRosenbluthWeight        1.0\nMoleculeDefinition              TraPPE\nMolFraction                     0.20\nIdentityChangeProbability       1.0\n  NumberOfIdentityChanges       2\n  IdentityChangesList           0 1\nTranslationProbability          1.0\nReinsertionProbability          1.0\nSwapProbability                 1.0\nCreateNumberOfMolecules         0\n\nComponent 1 MoleculeName        krypton\nChargeMethod                    None\nIdealGasRosenbluthWeight        1.0\nMoleculeDefinition              TraPPE\nMolFraction                     0.80\nIdentityChangeProbability       1.0\n  NumberOfIdentityChanges       2\n  IdentityChangesList           0 1\nTranslationProbability          1.0\nReinsertionProbability          1.0\nSwapProbability                 1.0\nCreateNumberOfMolecules         0\n","DOI":"10.1039/C2SC01097F","doi_url":"https://pubs.rsc.org/en/content/articlehtml/2012/sc/c2sc01097f?casa_token=mu6DSFMo8uMAAAAA:rNYo6nV2fOil3J_JM252lnxhWYOT85wnqyL17HZu9UDXGuhlL-8PX2n8dyNlmxN7eOlEZzG81DWnn68","date":"2021-46-27","temperature":273.0,"adsorbent_forcefield":"UFF","molecule_forcefield":"Hirschfelder, Molecular Theory of Gases and Liquids \u0026 Talu, Colloids Surf., A, 2001, 187-188, 83-93","adsorbent":{"id":15338,"name":"hMOF-6"},"category":"exp","adsorptionUnits":"mol/kg","pressureUnits":"bar","compositionType":"molefraction","isotherm_data":[{"pressure":1.0,"total_adsorption":0.645921,"species_data":[{"InChIKey":"HNFHKCVQCLJFQ-UHFFFAOYSA-N","name":"Xenon","composition":0.2,"adsorption":0.289497},{"InChIKey":"DNNSSWSSYDEUBZ-UHFFFAOYSA-N","name":"Krypton","composition":0.8,"adsorption":0.356424}]},{"pressure":5.0,"total_adsorption":3.17051,"species_data":[{"InChIKey":"HNFHKCVQCLJFQ-UHFFFAOYSA-N","name":"Xenon","composition":0.2,"adsorption":1.44663},{"InChIKey":"DNNSSWSSYDEUBZ-UHFFFAOYSA-N","name":"Krypton","composition":0.8,"adsorption":1.72388}]},{"pressure":10.0,"total_adsorption":6.61997,"species_data":[{"InChIKey":"HNFHKCVQCLJFQ-UHFFFAOYSA-N","name":"Xenon","composition":0.2,"adsorption":3.00034},{"InChIKey":"DNNSSWSSYDEUBZ-UHFFFAOYSA-N","name":"Krypton","composition":0.8,"adsorption":3.61963}]}],"isotherm_url":"/isotherms/6012950.json"},{"batch_number":4,"adsorbates":[{"id":227,"InChIKey":"UFHFLCQGNIYNRP-UHFFFAOYSA-N","name":"Hydrogen","InChICode":"InChI=1S/H2/h1H","formula":"H2"}],"id":6150836,"digitizer":"S Bobbitt","simin":"SimulationType                MonteCarlo\nNumberOfCycles                2000\nNumberOfInitializationCycles  2000\nPrintEvery                    250\nRestart File                  no\n\nRemoveAtomNumberCodeFromLabel yes\n\nCutOffVDW                     12.8\nForcefield                    UFF_FH\n\nFramework 0\nFrameworkName this_name_changes\nUnitCells 2 2 2\nHeliumVoidFraction 0.8000\nExternalTemperature 77\nExternalPressure 2E5\n\n\nComponent 0 MoleculeName            hydrogen\n            StartingBead             0\n            MoleculeDefinition       TraPPE\n            IdealGasRosenbluthWeight 1.0\n            TranslationProbability   1.0\n            ReinsertionProbability   1.0\n            SwapProbability          1.0\n            CreateNumberOfMolecules  0\n","DOI":"10.1021/acs.jpcc.6b08729","doi_url":"https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b08729?casa_token=7Dx9VmjlRIkAAAAA:CbUhQ50anABy5Q_YY-QUM-aA1GCi3uLVMI6SJp4OHe3mDkUlf0yAd7z7eQhHs1qKu79OTrDKB05QJAHN","date":"2021-18-28","temperature":77.0,"adsorbent_forcefield":"UFF","molecule_forcefield":"Darkrim-Levesque","adsorbent":{"id":15338,"name":"hMOF-6"},"category":"exp","adsorptionUnits":"g/l","pressureUnits":"bar","compositionType":"molefraction","isotherm_data":[{"pressure":2.0,"total_adsorption":9.62817,"species_data":[{"InChIKey":"UFHFLCQGNIYNRP-UHFFFAOYSA-N","name":"Hydrogen","composition":1.0,"adsorption":9.62817}]},{"pressure":100.0,"total_adsorption":50.4343,"species_data":[{"InChIKey":"UFHFLCQGNIYNRP-UHFFFAOYSA-N","name":"Hydrogen","composition":1.0,"adsorption":50.4343}]}],"isotherm_url":"/isotherms/6150836.json"}],"mofdb_version":"dc8a0295db"}