# systems

unique_id: f0cc18dac830dd353202e0e16cf5605f
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Bi4I4Se4_2010577_0/tree/ABC/11/Bi2I2Te2-ABC-11-e-0/Bi2I2Te2-ABC-11-e-0_new_bulk/nm", "uid": "Bi4I4Te4-99303ed8f252", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "ABC", "spacegroup": "Pnma", "spgnum": 62, "pointgroup": "mmm", "crystal_type": "ABC-62-c", "efermi": 4.371440380696212, "gap": 0.30784144694600535, "vbm": 4.217519657223209, "cbm": 4.525361104169215, "gap_dir": 0.37309898854885404, "gap_dir_nosoc": 1.2208644711555632, "gap_nosoc": 1.1722737461713528, "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "99303ed8f252f5d46876ff4f78f64cec", "PBE_1D": "Bi2I2Te2-2fbd4ebac483", "PBED3_1D": "Bi2I2Te2-24868470e321", "Source": "Derived by element substitution", "derived_from": "Bi4I4Se4-4a88bccee4f5", "s0_cal": 0.18116198208517154, "s1_cal": 0.37, "s2_cal": 9.325873406851315e-15, "s3_cal": 0.1660330614281076, "s01_cal": 0.2859929568360683, "ehull": 0.006770729428659195, "hform": -0.33365891985479657, "thermodynamic_stability_level": 3, "ndim": "3D", "xc": "PBE-D3"}


unique_id: f2001e1c99bf274c86316bc65e94bb39
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Co4Ta16Te16_659269_0/tree/AB4C4/10/Co2Nb8S8-AB4C4-10-l-m-n-0/Co2Nb8S8-AB4C4-10-l-m-n-0_new_1D/nm", "uid": "Co2Nb8S8-c7325ae78eb9", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB4C4", "spacegroup": "P4/m", "spgnum": 83, "pointgroup": "4/m", "crystal_type": "AB4C4-83-hjk", "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "c7325ae78eb9692829141463d6c7f60c", "PBE_1D": "Co2Nb8S8-3b90ac549718", "PBED3_3D": "Co4Nb16S16-ff5646ecc1c3", "Source": "Derived by element substitution", "derived_from": "Co2Nb8S8-3b90ac549718", "ehull": 0.27981576411133957, "hform": -0.7084704971359138, "thermodynamic_stability_level": 2, "evac": 1.7025296124264804, "efermi": -3.2168339360678977, "gap": 0.0, "gap_dir": 0.0, "gap_dir_nosoc": 0.0, "gap_nosoc": 0.0, "workfunction": 4.919363548494378, "ndim": "1D", "xc": "PBE-D3"}


unique_id: d3045114b50de3e9e7a6489edd8862fe
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Co4Ta16Te16_659269_0/tree/AB4C4/10/Co2Nb8Se8-AB4C4-10-l-m-n-0/Co2Nb8Se8-AB4C4-10-l-m-n-0_new_bulk/nm", "uid": "Co4Nb16Se16-ead8c9ffc67f", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB4C4", "spacegroup": "Pbam", "spgnum": 55, "pointgroup": "mmm", "crystal_type": "AB4C4-55-egh", "efermi": 7.9667196287515285, "gap": 0.0, "gap_dir": 0.0, "gap_dir_nosoc": 0.0, "gap_nosoc": 0.0, "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "ead8c9ffc67fcaa5cde6a87e9cd141a9", "PBE_1D": "Co2Nb8Se8-c311dc8abf31", "PBED3_1D": "Co2Nb8Se8-1b9335511c05", "Source": "Derived by element substitution", "derived_from": "Co4Ta16Te16-3ba26c21407d", "s0_cal": 0.0, "s1_cal": 0.85, "s2_cal": 8.071321389024888e-14, "s3_cal": 0.15416918772860888, "s01_cal": 0.0, "ehull": 0.06807858435552872, "hform": -0.6939400719617765, "thermodynamic_stability_level": 3, "ndim": "3D", "xc": "PBE-D3"}


unique_id: d9a093930a4944654b6cdc151009f234
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Co4Ta16Te16_659269_0/tree/AB4C4/10/Co2Ta8S8-AB4C4-10-l-m-n-0", "uid": "Co2S8Ta8-b2e8bd0d2929", "PBED3_1D": "Co2S8Ta8-bb64dbf1a40f", "PBED3_3D": "Co4S16Ta16-a658ceb53707", "Source": "Derived by element substitution", "derived_from": "Co2Ta8Te8-702c99028ce8", "evac": 1.7244979208883149, "efermi": -2.9338252485710132, "gap": 0.0, "gap_dir": 0.0, "gap_dir_nosoc": 0.0, "gap_nosoc": 0.0, "workfunction": 4.658323169459328, "ehull": 0.075244186267171, "hform": -0.8026409161942598, "thermodynamic_stability_level": 3, "minhessianeig": -2.385728230404404e-15, "dynamic_stability_phonons": "high", "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "b2e8bd0d29297eb302ae616f15333c50", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "dynamic_stability_stiffness": "high", "c_11": 2.4874647544883474e-07, "stoichiometry": "AB4C4", "spacegroup": "P2/m", "spgnum": 10, "pointgroup": "2/m", "crystal_type": "AB4C4-10-lmn", "gap_dir_hse": 0.0, "gap_hse": 0.0, "ndim": "1D", "xc": "PBE"}


unique_id: 64a290293bf2ff4d916f4ae169035f67
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Co4Ta16Te16_659269_0/tree/AB4C4/10/Co2Ta8Se8-AB4C4-10-l-m-n-0/Co2Ta8Se8-AB4C4-10-l-m-n-0_new_1D/nm", "uid": "Co2Se8Ta8-4fcf8c443a72", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB4C4", "spacegroup": "P4/m", "spgnum": 83, "pointgroup": "4/m", "crystal_type": "AB4C4-83-hjk", "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "4fcf8c443a72d31700aec064cc30c175", "PBE_1D": "Co2Se8Ta8-ae335b19a9ec", "PBED3_3D": "Co4Se16Ta16-3482f307d3bd", "Source": "Derived by element substitution", "derived_from": "Co2Se8Ta8-ae335b19a9ec", "ehull": 0.13185527706287004, "hform": -0.4678646064429175, "thermodynamic_stability_level": 3, "evac": 1.8227362616095095, "efermi": -2.7331747344271977, "gap": 0.0, "gap_dir": 0.0, "gap_dir_nosoc": 0.0, "gap_nosoc": 0.0, "workfunction": 4.555910996036707, "ndim": "1D", "xc": "PBE-D3"}


unique_id: e52b477d8725a29cfe503ce201d88f23
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Cr4F24Xe4_4030443_0/tree/ABC6/4/Cr2F12Kr2-ABC6-4-a-0/Cr2F12Kr2-ABC6-4-a-0_new_bulk/nm", "uid": "Cr4Kr4F24-1f75e1ccb246", "efermi": -0.6540566009149791, "gap": 0.0, "gap_dir": 0.0, "gap_dir_nosoc": 0.0, "gap_nosoc": 0.0, "spin_axis": "y", "E_x": -1848531.7336086368, "E_y": -1848536.9779549055, "E_z": -1848532.124911265, "dE_zx": -0.39130262803155347, "dE_zy": 4.853043640650867, "stoichiometry": "ABC6", "spacegroup": "P2_1/c", "spgnum": 14, "pointgroup": "2/m", "crystal_type": "ABC6-14-e", "magstate": "FM", "is_magnetic": true, "nspins": 2, "asr_id": "1f75e1ccb246c7935658b6c6b54a9ae6", "PBE_1D": "Cr2Kr2F12-f823cb2648ee", "PBED3_1D": "Cr2Kr2F12-5e975992eb8f", "Source": "Derived by element substitution", "derived_from": "Cr4Xe4F24-82554e9baec7", "s0_cal": 0.0, "s1_cal": 0.15, "s2_cal": 0.01691492247130122, "s3_cal": 0.0391704057241411, "s01_cal": 0.7910201361875175, "ehull": 0.0859886443145299, "hform": -1.4797318335450704, "thermodynamic_stability_level": 3, "ndim": "3D", "xc": "PBE-D3"}


unique_id: 7b66ab6099294d10471a8c013f854aa7
username: jensj
key_value_pairs:
  {"folder": "shell/3elements/Cr4F24Xe4_4030443_0/tree/ABC6/4/Cr2H12Xe2-ABC6-4-a-0", "uid": "Cr2Xe2H12-5ebec33e28c9", "minhessianeig": -3.2623972307994187e-15, "dynamic_stability_phonons": "high", "PBED3_1D": "Cr2Xe2H12-75d79c0e5823", "PBED3_3D": "Cr4Xe4H24-1c7db73e91e0", "Source": "Derived by element substitution", "derived_from": "Cr2Xe2F12-f02b3f7edece", "ehull": 0.4869368930280231, "hform": 0.4869368930280231, "thermodynamic_stability_level": 1, "asr_id": "5ebec33e28c9d88faf1e23ebbbb63e08", "evac": 0.6613618238373691, "efermi": -3.589521587028439, "gap": 0.5683998830796826, "vbm": -3.8737215285682804, "cbm": -3.305321645488598, "gap_dir": 0.5683998830796826, "gap_dir_nosoc": 0.5770881182697831, "gap_nosoc": 0.5770881182697831, "workfunction": 4.250883410865808, "vbm_hse": -4.048972854240579, "cbm_hse": -2.8217287804035536, "gap_dir_hse": 1.2272440738370252, "gap_hse": 1.2272440738370252, "dynamic_stability_stiffness": "high", "c_11": 1.8130114288432563e-08, "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "magstate": "NM", "is_magnetic": false, "nspins": 1, "stoichiometry": "ABC6", "spacegroup": "P2_1", "spgnum": 4, "pointgroup": 2, "crystal_type": "ABC6-4-a", "ndim": "1D", "xc": "PBE"}


unique_id: 350beceb5dfe707d74f530d4737cef1e
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Cr4Sb4Se12_84866_0/tree/ABC3/11/Cr2S6Sb2-ABC3-11-e-0/Cr2S6Sb2-ABC3-11-e-0_new_1D/nm", "uid": "Cr2Sb2S6-9e609d1d9f09", "spin_axis": "x", "E_x": -1168386.1454788323, "E_y": -1168386.100725966, "E_z": -1168385.982790698, "dE_zx": 0.16268813419628714, "dE_zy": 0.11793526800829568, "stoichiometry": "ABC3", "spacegroup": "P2_1/m", "spgnum": 11, "pointgroup": "2/m", "crystal_type": "ABC3-11-e", "magstate": "FM", "is_magnetic": true, "nspins": 2, "asr_id": "9e609d1d9f09d490e7c3253224eaf27f", "PBE_1D": "Cr2Sb2S6-5d75af1bd187", "PBED3_3D": "Cr4Sb4S12-19445fce9650", "Source": "Derived by element substitution", "derived_from": "Cr2Sb2S6-5d75af1bd187", "ehull": 0.25097147964520794, "hform": -0.30873816156212686, "thermodynamic_stability_level": 2, "evac": 1.1636937669825826, "efermi": -3.0158027791945132, "gap": 0.41029839878177166, "vbm": -3.2209519785853993, "cbm": -2.8106535798036276, "gap_dir": 0.7355613039613207, "gap_dir_nosoc": 0.7525182823519341, "gap_nosoc": 0.4330977969025378, "workfunction": 4.179496546177096, "ndim": "1D", "xc": "PBE-D3"}


unique_id: 606f3c7d35a931677c444b20fae127a3
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Cr4Sb4Se12_84866_0/tree/ABC3/11/Cr2Sb2Te6-ABC3-11-e-0/Cr2Sb2Te6-ABC3-11-e-0_new_bulk/nm", "uid": "Cr4Sb4Te12-d182385951af", "PBE_1D": "Cr2Sb2Te6-aa0426ac5fa8", "PBED3_1D": "Cr2Sb2Te6-1f85cd8b5835", "Source": "Derived by element substitution", "derived_from": "Cr4Sb4Se12-12f179b8cb84", "s0_cal": 0.0, "s1_cal": 0.54, "s2_cal": 1.4876988529977098e-14, "s3_cal": 0.37982049394627926, "s01_cal": 0.07840423795113183, "ehull": 0.030683746330655542, "hform": -0.17101131118760265, "thermodynamic_stability_level": 3, "asr_id": "d182385951afec595d1c6e804a278b3c", "efermi": 6.652711620055138, "gap": 0.10935202762972285, "vbm": 6.598035606240276, "cbm": 6.707387633869999, "gap_dir": 0.3901354978136222, "gap_dir_nosoc": 0.5229210052309972, "gap_nosoc": 0.2568985432841071, "spin_axis": "z", "E_x": -735837.6296181709, "E_y": -735836.8319726245, "E_z": -735838.7557785843, "dE_zx": -1.1261604133778746, "dE_zy": -1.923805959791025, "magstate": "FM", "is_magnetic": true, "nspins": 2, "stoichiometry": "ABC3", "spacegroup": "Pnma", "spgnum": 62, "pointgroup": "mmm", "crystal_type": "ABC3-62-c", "ndim": "3D", "xc": "PBE-D3"}


unique_id: 44f14e68abd9458fcb6941aaee96283c
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Cr4Ta16Te16_659267_0/tree/AB4C4/10/Cr2Nb8Se8-AB4C4-10-l-m-n-0", "uid": "Cr2Nb8Se8-751da6f914a6", "PBED3_1D": "Cr2Nb8Se8-9ad7eb547b32", "PBED3_3D": "Cr4Nb16Se16-df8bd7b316f3", "Source": "Derived by element substitution", "derived_from": "Cr2Ta8Te8-bad60f8b617c", "evac": 1.7850351173838257, "efermi": -2.919941071307715, "gap": 0.0, "gap_dir": 0.0, "gap_dir_nosoc": 0.0, "gap_nosoc": 0.0, "workfunction": 4.704976188691541, "minhessianeig": -4.422010121390619e-15, "dynamic_stability_phonons": "high", "ehull": 0.007043956174680122, "hform": -0.714187979010949, "thermodynamic_stability_level": 3, "magstate": "NM", "is_magnetic": false, "nspins": 1, "gap_dir_hse": 0.0, "gap_hse": 0.0, "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "dynamic_stability_stiffness": "high", "c_11": 2.190177078748541e-07, "asr_id": "751da6f914a696b62a49bdba56ffe5ad", "stoichiometry": "AB4C4", "spacegroup": "P2/m", "spgnum": 10, "pointgroup": "2/m", "crystal_type": "AB4C4-10-lmn", "ndim": "1D", "xc": "PBE"}


unique_id: bb1b7774535ca3d8c67698f555c24b4b
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Cr4Ta16Te16_659267_0/tree/AB4C4/10/Cr2Nb8Te8-AB4C4-10-l-m-n-0/Cr2Nb8Te8-AB4C4-10-l-m-n-0_new_1D/nm", "uid": "Cr2Nb8Te8-f2562b8706cd", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB4C4", "spacegroup": "P2/m", "spgnum": 10, "pointgroup": "2/m", "crystal_type": "AB4C4-10-lmn", "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "f2562b8706cd62c9ade160d3d0099640", "PBE_1D": "Cr2Nb8Te8-b530fa14c038", "PBED3_3D": "Cr4Nb16Te16-ea4f6f3f016d", "Source": "Derived by element substitution", "derived_from": "Cr2Nb8Te8-b530fa14c038", "ehull": 0.13959619403607385, "hform": -0.22706110048261666, "thermodynamic_stability_level": 3, "evac": 1.9588507102068458, "efermi": -2.5909457141186207, "gap": 0.0, "gap_dir": 0.0, "gap_dir_nosoc": 0.0, "gap_nosoc": 0.0, "workfunction": 4.549796424325466, "ndim": "1D", "xc": "PBE-D3"}


unique_id: 28de30e662f8df163ea918a4d4b8c567
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Cr4Ta16Te16_659267_0/tree/AB4C4/10/Cr2Ta8S8-AB4C4-10-l-m-n-0/Cr2Ta8S8-AB4C4-10-l-m-n-0_new_bulk/nm", "uid": "Cr4S16Ta16-f372504a0ade", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB4C4", "spacegroup": "Pbam", "spgnum": 55, "pointgroup": "mmm", "crystal_type": "AB4C4-55-egh", "efermi": 8.747297589668042, "gap": 0.0, "gap_dir": 0.0, "gap_dir_nosoc": 0.0, "gap_nosoc": 0.0, "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "f372504a0ade38a9e5b4b656f94238c7", "PBE_1D": "Cr2S8Ta8-1c69506f8d16", "PBED3_1D": "Cr2S8Ta8-aaaac84a4138", "Source": "Derived by element substitution", "derived_from": "Cr4Ta16Te16-c20c4f224ea0", "s0_cal": 0.0, "s1_cal": 0.78, "s2_cal": 7.571721027943568e-14, "s3_cal": 0.22242393740505806, "s01_cal": 0.0, "ehull": 0.04293946125127657, "hform": -0.6949921262824543, "thermodynamic_stability_level": 3, "ndim": "3D", "xc": "PBE-D3"}


unique_id: 75e7192b2c3b09aba0658758a1cbf835
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Cu2I4O12_2232_0/tree/AB2C6/11/Cu2Br4O12-AB2C6-11-d-e-f-0", "uid": "Cu2Br4O12-3e97b211d46d", "dynamic_stability_stiffness": "high", "c_11": 5.655969435842582e-09, "evac": 0.7660836441133012, "efermi": -5.524073621295875, "gap": 0.7344215023011573, "vbm": -5.891284372446453, "cbm": -5.156862870145296, "gap_dir": 0.7378400780613656, "gap_dir_nosoc": 0.7396387059348069, "gap_nosoc": 0.7362325009961381, "workfunction": 6.290157265409176, "magstate": "FM", "is_magnetic": true, "nspins": 2, "PBED3_1D": "Cu2Br4O12-73b9811b223f", "PBED3_3D": "Cu2Br4O12-c4f2b14de7c5", "Source": "Derived by element substitution", "derived_from": "Cu2I4O12-738da5934798", "spin_axis": "z", "E_x": -1339272.393488228, "E_y": -1339272.2281272586, "E_z": -1339272.4998984092, "dE_zx": -0.10641018116075429, "dE_zy": -0.2717711506647902, "vbm_hse": -7.54863047164863, "cbm_hse": -4.719280517870067, "gap_dir_hse": 2.8653717582359555, "gap_hse": 2.8293499537785625, "asr_id": "3e97b211d46dc2172a4459ab1a45de24", "stoichiometry": "AB2C6", "spacegroup": "P2_1/m", "spgnum": 11, "pointgroup": "2/m", "crystal_type": "AB2C6-11-def", "minhessianeig": -0.009108978119664941, "dynamic_stability_phonons": "high", "ehull": 0.24166287627838226, "hform": 0.12251042552234123, "thermodynamic_stability_level": 2, "ndim": "1D", "xc": "PBE"}


unique_id: a5549ee815f793ebdcb2944e4cfbb4c1
username: jensj
key_value_pairs:
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  {"folder": "shell/3elements/Ti4I8O28_424632_0/tree/AB2C7/4/Ti2Br4O14-AB2C7-4-a-0/Ti2Br4O14-AB2C7-4-a-0_new_bulk/nm", "uid": "Ti4Br8O28-9565013605e8", "magstate": "NM", "is_magnetic": false, "nspins": 1, "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB2C7", "spacegroup": "Cmc2_1", "spgnum": 36, "pointgroup": "mm2", "crystal_type": "AB2C7-36-ab", "efermi": 2.181211589485252, "gap": 2.9423608377887787, "vbm": 0.7100311705908627, "cbm": 3.6523920083796413, "gap_dir": 2.9423608377887787, "gap_dir_nosoc": 2.9500695980376794, "gap_nosoc": 2.9500695980376794, "asr_id": "9565013605e8a897e670191c06269dff", "PBE_1D": "Ti2Br4O14-01819d79e847", "PBED3_1D": "Ti2Br4O14-99b3b58467e0", "Source": "Derived by element substitution", "derived_from": "Ti4I8O28-867991349cf6", "s0_cal": 0.0, "s1_cal": 0.91, "s2_cal": 5.551115123125783e-16, "s3_cal": 0.08504442554975378, "s01_cal": 0.0, "ehull": 0.27901800496124063, "hform": -0.6191015190569338, "thermodynamic_stability_level": 2, "ndim": "3D", "xc": "PBE-D3"}


unique_id: 76e941ac2911d3bac93ed9a34636cc05
username: jensj
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unique_id: ebebc70f3f213d6467175ebf94a8cf51
username: jensj
key_value_pairs:
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unique_id: 5efc2418c6bd1d1f10969b31513b57fe
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
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unique_id: b2854dc4cdba51157f18beb4b602af38
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
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unique_id: 4094551a75f450b0f4d2d0f08d6a0862
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
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unique_id: 392ce83df0c542d65ac8b86e75bce66a
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
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unique_id: 627cc44572b2038e4b93c82d0b901ae7
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
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unique_id: 510f6d4baa14efab0ed6a25c04d8c877
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unique_id: 8675ecefa231af8e21343d24c030ef16
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calculator: dftd3
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unique_id: bae7302c8e753374b610e22952bbb14d
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calculator: dftd3
calculator_parameters: {}
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username: jensj
calculator: dftd3
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calculator: gpaw
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calculator: gpaw
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username: jensj
calculator: dftd3
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username: jensj
calculator: dftd3
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unique_id: e712a06464db1f58676621f4adba4666
username: jensj
calculator: dftd3
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