# systems

unique_id: bd54a73ab7c9bd5c761afc8114c9513b
username: cmr
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "ICSD-COD/2el/Ca8As8", "uid": "As4Ca4-bf7bbbdbefe0", "speed_of_sound_x": 4689.633720953139, "speed_of_sound_y": 4790.476650668567, "dynamic_stability_stiffness": "high", "c_11": 39.522554274615125, "c_12": 21.829526861025006, "c_13": -0.005009254292587405, "c_21": 20.786918603350173, "c_22": 41.24056552999441, "c_23": 0.0008197156862755021, "c_31": -0.005457928897535587, "c_32": 0.003142537509220053, "c_33": 26.73198332409314, "first_class_material": true, "icsd_id": 22388, "etot": -32.64705366273551, "asr_id": "bf7bbbdbefe0f617cd30e0c79052987e", "cell_area": 42.50482534895723, "has_inversion_symmetry": true, "stoichiometry": "AB", "spacegroup": "P2_1/c", "spgnum": 14, "pointgroup": "2/m", "crystal_type": "AB-14-e", "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, "evac": 1.2579608956463568, "evacdiff": -5.8597072145817805e-06, "dipz": -1.3764248115050787e-06, "efermi": -1.5231950814396351, "gap": 0.9979292350435132, "vbm": -2.0221596989613917, "cbm": -1.0242304639178785, "gap_dir": 0.9979292350435132, "gap_dir_nosoc": 1.0045098699088917, "gap_nosoc": 1.0045098699088917, "workfunction": 2.7811559770859917, "ehull": 0.35030501021094795, "hform": -0.7433614716609935, "thermodynamic_stability_level": 2, "minhessianeig": -1.31057491399321e-15, "dynamic_stability_phonons": "high", "dos_at_ef_nosoc": 0.0, "dos_at_ef_soc": 0.0, "emass_vb_dir1": -0.44483584364660117, "emass_vb_dir2": 68.34326796106066, "emass_cb_dir1": 1.1409815115151642, "emass_cb_dir2": 3.464725603755557, "vbm_hse": -2.298284613014273, "cbm_hse": -0.7153010383163557, "gap_dir_hse": 1.585050237679065, "gap_hse": 1.5829835746979173, "Topology": "Trivial", "alphax_el": 2.893428557859252, "alphay_el": 2.7302018840750653, "alphaz_el": 0.38111799973369737, "has_asr_stiffness": true, "has_asr_setup_reduce": true, "has_asr_setinfo": true, "has_asr_relax": true, "has_asr_database_material_fingerprint": true, "has_asr_structureinfo": true, "has_asr_gs_calculate": true, "has_asr_magstate": true, "has_asr_magnetic_anisotropy": true, "has_asr_gs": true, "has_asr_convex_hull": true, "has_asr_setup_strains": true, "has_asr_phonons_calculate": true, "has_asr_phonons": true, "has_asr_pdos_calculate": true, "has_asr_bandstructure_calculate": true, "has_asr_bandstructure": true, "has_asr_projected_bandstructure": true, "has_asr_pdos": true, "has_asr_berry_calculate": true, "has_asr_emasses_refine": true, "has_asr_emasses": true, "has_asr_hse_calculate": true, "has_asr_hse": true, "has_asr_bader": true, "has_asr_emasses_validate": true, "has_asr_setup_displacements": true, "has_asr_borncharges": true, "has_asr_berry": true, "has_asr_polarizability": true}


unique_id: c3047c7a9bee3f76fed9aee8e8945154
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
  {"folder": "tree/AB2/PbSe2/PbSe2-0bc5d11454a7", "uid": "PbSe2-0bc5d11454a7", "plasmafrequency_x": 0.0, "plasmafrequency_y": 0.0, "E_B": 1.1574256514473409, "dos_at_ef_nosoc": 0.0, "dos_at_ef_soc": 0.0, "asr_id": "0bc5d11454a78179a2e549e61b6b0164", "magstate": "NM", "is_magnetic": false, "nspins": 1, "vbm_hse": -3.1560218366615973, "cbm_hse": -1.308558273134992, "gap_dir_hse": 1.8474635635266052, "gap_hse": 1.8474635635266052, "alphax_lat": 3.2186438684663328, "alphay_lat": 3.22012785196276, "alphaz_lat": 0.05203066830796131, "alphax": 5.69668182376142, "alphay": 5.698165807257853, "alphaz": 0.3612955641300556, "ehull": 0.1797082408019219, "hform": -0.20860649176933718, "thermodynamic_stability_level": 3, "dim_primary": "0D", "dim_primary_score": 0.5036986895949074, "dim_nclusters_0D": 2, "dim_nclusters_1D": 0, "dim_nclusters_2D": 0, "dim_nclusters_3D": 0, "dim_threshold_0D": 0, "dim_threshold_2D": 1.152692475247354, "dim_score_0D": 0.005195691497795281, "dim_score_1D": 0, "dim_score_2D": 0.4911056189072973, "dim_score_3D": 0, "dim_score_01D": 0, "dim_score_02D": 0, "dim_score_03D": 0, "dim_score_12D": 0, "dim_score_13D": 0, "dim_score_23D": 0, "dim_score_012D": 0, "dim_score_013D": 0, "dim_score_023D": 0, "dim_score_123D": 0, "dim_score_0123D": 0, "first_class_material": true, "class": "TMDC-H", "minhessianeig": -2.8943064379409635e-15, "dynamic_stability_phonons": "high", "speed_of_sound_x": 2917.7737866291836, "speed_of_sound_y": 2913.8677313451985, "dynamic_stability_stiffness": "high", "c_11": 25.054817482120157, "c_12": 22.78258540878805, "c_13": 0.009499298593540765, "c_21": 22.721100921813367, "c_22": 24.987780074449244, "c_23": -0.010454356637303434, "c_31": 0.0, "c_32": 0.0, "c_33": 1.777145535202237, "emass_vb_dir1": -0.4081792735793372, "emass_vb_dir2": -0.40696124266039074, "emass_cb_dir1": 0.2554190875486632, "emass_cb_dir2": 0.25578161476547706, "alphax_el": 2.478037955295087, "alphay_el": 2.4780379552950924, "alphaz_el": 0.30926489582209427, "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "etot": -11.35004353667801, "evac": 2.3763194487003148, "evacdiff": 1.997334476286803e-13, "dipz": 2.2741128494828772e-14, "efermi": -2.083521824752832, "gap": 1.0269945857088418, "vbm": -2.597019117607253, "cbm": -1.570024531898411, "gap_dir": 1.0269945857088418, "gap_dir_nosoc": 1.897142695523863, "gap_nosoc": 1.897142695523863, "workfunction": 4.459841273453147, "cell_area": 20.602639985280845, "has_inversion_symmetry": false, "stoichiometry": "AB2", "spacegroup": "P-6m2", "spgnum": 187, "pointgroup": "-6m2", "crystal_type": "AB2-187-bi", "has_asr_plasmafrequency": true, "has_asr_bse": true, "has_asr_pdos": true, "has_asr_emasses_refine": true, "has_asr_setup_strains": true, "has_asr_phonons_calculate": true, "has_asr_database_material_fingerprint": true, "has_asr_magstate": true, "has_asr_deformationpotentials": true, "has_asr_bader": true, "has_asr_shg": true, "has_asr_hse": true, "has_asr_infraredpolarizability": true, "has_asr_projected_bandstructure": true, "has_asr_convex_hull": true, "has_asr_hse_calculate": true, "has_asr_dimensionality": true, "has_asr_setinfo": true, "has_asr_gs_calculate": true, "has_asr_phonons": true, "has_asr_stiffness": true, "has_asr_emasses": true, "has_asr_setup_strains_clamped": true, "has_asr_setup_displacements": true, "has_asr_bandstructure_calculate": true, "has_asr_bandstructure": true, "has_asr_polarizability": true, "has_asr_magnetic_anisotropy": true, "has_asr_gs": true, "has_asr_structureinfo": true, "has_asr_gw_gs": true, "has_asr_emasses_validate": true, "has_asr_piezoelectrictensor": true, "has_asr_borncharges": true}


unique_id: 48e77bc37b8fea4b6b88f313d0a5cab9
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
  {"folder": "tree/AB2/WSe2/WSe2-1cfbe6183886", "uid": "WSe2-1cfbe6183886", "alphax_el": 6.590044311772052, "alphay_el": 6.590044311772048, "alphaz_el": 0.41156286147966037, "plasmafrequency_x": 0.0, "plasmafrequency_y": 0.0, "E_B": 0.48001199602049094, "asr_id": "1cfbe618388685f3eca9f9d32ec492d8", "magstate": "NM", "is_magnetic": false, "nspins": 1, "vbm_gw": -0.626796050919381, "cbm_gw": 1.4771190708554416, "gap_dir_gw": 2.1273808707838424, "gap_gw": 2.1039151217748224, "first_class_material": true, "class": "TMDC-H", "doi": "10.1364/OE.21.004908", "icsd_id": 84182, "cod_id": 9012193, "dos_at_ef_nosoc": 0.0, "dos_at_ef_soc": 0.0, "vbm_hse": -0.3032184294784462, "cbm_hse": 1.4272187022277671, "gap_dir_hse": 1.7304371317062133, "gap_hse": 1.7304371317062133, "alphax_lat": 0.130295165462532, "alphay_lat": 0.13049396142051367, "alphaz_lat": 0.0013008823996091795, "alphax": 6.720339477234584, "alphay": 6.720538273192561, "alphaz": 0.41286374387926955, "dim_primary": "2D", "dim_primary_score": 1.0, "dim_nclusters_0D": 0, "dim_nclusters_1D": 0, "dim_nclusters_2D": 1, "dim_nclusters_3D": 0, "dim_threshold_0D": 0.9035182802188544, "dim_threshold_2D": 0.9035182802188546, "dim_score_0D": 0.0, "dim_score_1D": 0, "dim_score_2D": 1.0, "dim_score_3D": 0, "dim_score_01D": 0, "dim_score_02D": 0, "dim_score_03D": 0, "dim_score_12D": 0, "dim_score_13D": 0, "dim_score_23D": 0, "dim_score_012D": 0, "dim_score_013D": 0, "dim_score_023D": 0, "dim_score_123D": 0, "dim_score_0123D": 0, "emass_vb_dir1": -0.35177963054498207, "emass_vb_dir2": -0.35173137732608534, "emass_cb_dir1": 0.45490655808482583, "emass_cb_dir2": 0.45621855799786065, "minhessianeig": -3.512239176863594e-15, "dynamic_stability_phonons": "high", "ehull": 0.0, "hform": -0.5943745345874092, "thermodynamic_stability_level": 3, "speed_of_sound_x": 4494.434173970261, "speed_of_sound_y": 4493.980061575552, "dynamic_stability_stiffness": "high", "c_11": 120.17149257992781, "c_12": 22.891078521303903, "c_13": -0.018791108094792126, "c_21": 22.74170521062852, "c_22": 120.14720983142361, "c_23": -0.02065052474131128, "c_31": 0.0, "c_32": 0.0, "c_33": 97.29171899122379, "cell_area": 9.539966949979897, "has_inversion_symmetry": false, "stoichiometry": "AB2", "spacegroup": "P-6m2", "spgnum": 187, "pointgroup": "-6m2", "crystal_type": "AB2-187-bi", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "etot": -20.23394890963929, "evac": 4.6892758665532925, "evacdiff": 1.5101069500761146e-09, "dipz": 7.96146364817403e-11, "efermi": 0.4561842062568823, "gap": 1.237876337239032, "vbm": -0.16275396236263373, "cbm": 1.0751223748763983, "gap_dir": 1.2378763372390345, "gap_dir_nosoc": 1.5530994066196708, "gap_nosoc": 1.5530994066196708, "workfunction": 4.23309166029641, "has_asr_polarizability": true, "has_asr_hse_calculate": true, "has_asr_plasmafrequency": true, "has_asr_bse": true, "has_asr_setup_displacements": true, "has_asr_phonons_calculate": true, "has_asr_setup_params": true, "has_asr_database_material_fingerprint": true, "has_asr_magstate": true, "has_asr_gw": true, "has_asr_pdos": true, "has_asr_setup_strains": true, "has_asr_deformationpotentials": true, "has_asr_gs_calculate": true, "has_asr_shg": true, "has_asr_hse": true, "has_asr_raman": true, "has_asr_projected_bandstructure": true, "has_asr_infraredpolarizability": true, "has_asr_piezoelectrictensor": true, "has_asr_dimensionality": true, "has_asr_setinfo": true, "has_asr_bader": true, "has_asr_emasses_refine": true, "has_asr_emasses": true, "has_asr_phonons": true, "has_asr_convex_hull": true, "has_asr_stiffness": true, "has_asr_setup_strains_clamped": true, "has_asr_borncharges": true, "has_asr_bandstructure_calculate": true, "has_asr_bandstructure": true, "has_asr_structureinfo": true, "has_asr_magnetic_anisotropy": true, "has_asr_gs": true, "has_asr_gw_gw": true, "has_asr_gw_empirical_mean_z": true, "has_asr_emasses_validate": true}


unique_id: 31f94dc301a584e44b3924058dcec4ba
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
  {"folder": "tree/AB2/ZrS2/ZrS2-1a039e022308", "uid": "ZrS2-1a039e022308", "E_B": 1.1842085783627776, "alphax_el": 3.52662197670296, "alphay_el": 3.526621976702961, "alphaz_el": 0.3706959482958897, "dos_at_ef_nosoc": 0.0, "dos_at_ef_soc": 0.0, "asr_id": "1a039e022308b6d5e5595f1f410e7c57", "emass_vb_dir1": -2.1640937142856274, "emass_vb_dir2": -0.829407458051691, "emass_cb_dir1": 0.9541110137830818, "emass_cb_dir2": 2.851816584591403, "vbm_gw": -4.0877115468214, "cbm_gw": -1.339587572609676, "gap_dir_gw": 2.9940823173999975, "gap_gw": 2.7481239742117243, "vbm_hse": -3.5243090939495425, "cbm_hse": -1.5016062076031722, "gap_dir_hse": 2.2973370065245833, "gap_hse": 2.0227028863463703, "alphax_lat": 3.008099178686093, "alphay_lat": 3.0080329343930288, "alphaz_lat": 0.04435147215663891, "alphax": 6.534721155389053, "alphay": 6.5346549110959895, "alphaz": 0.4150474204525286, "dim_primary": "2D", "dim_primary_score": 1.0, "dim_nclusters_0D": 0, "dim_nclusters_1D": 0, "dim_nclusters_2D": 1, "dim_nclusters_3D": 0, "dim_threshold_0D": 0.9255994348954546, "dim_threshold_2D": 0.9255994348954547, "dim_score_0D": 0.0, "dim_score_1D": 0, "dim_score_2D": 1.0, "dim_score_3D": 0, "dim_score_01D": 0, "dim_score_02D": 0, "dim_score_03D": 0, "dim_score_12D": 0, "dim_score_13D": 0, "dim_score_23D": 0, "dim_score_012D": 0, "dim_score_013D": 0, "dim_score_023D": 0, "dim_score_123D": 0, "dim_score_0123D": 0, "first_class_material": true, "class": "TMDC-H", "minhessianeig": -0.8047767743988529, "dynamic_stability_phonons": "low", "speed_of_sound_x": 6018.438732598815, "speed_of_sound_y": 6012.875318141678, "dynamic_stability_stiffness": "high", "c_11": 84.58637357317212, "c_12": 31.409358195803353, "c_13": 0.0153255317805648, "c_21": 31.424955193833362, "c_22": 84.43006341718755, "c_23": 0.01402178733805253, "c_31": 0.0, "c_32": 0.0, "c_33": 52.773278152939106, "magstate": "NM", "is_magnetic": false, "nspins": 1, "plasmafrequency_x": 0.0, "plasmafrequency_y": 0.0, "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "etot": -19.746170899355782, "evac": 3.9508189684654074, "evacdiff": -1.326618259329268e-13, "dipz": -8.098324337756431e-15, "efermi": -2.415431633555519, "gap": 0.9645436450701379, "vbm": -2.897703456090588, "cbm": -1.93315981102045, "gap_dir": 1.1445067562694269, "gap_dir_nosoc": 1.1750556454526635, "gap_nosoc": 0.9802506213722737, "workfunction": 6.366250602020926, "cell_area": 11.046147949125055, "has_inversion_symmetry": false, "stoichiometry": "AB2", "spacegroup": "P-6m2", "spgnum": 187, "pointgroup": "-6m2", "crystal_type": "AB2-187-bi", "ehull": 0.18980588428956335, "hform": -1.3956855922078937, "thermodynamic_stability_level": 3, "has_asr_bse": true, "has_asr_bandstructure_calculate": true, "has_asr_setup_strains": true, "has_asr_polarizability": true, "has_asr_pdos": true, "has_asr_gw_gw": true, "has_asr_hse_calculate": true, "has_asr_phonons_calculate": true, "has_asr_bandstructure": true, "has_asr_database_material_fingerprint": true, "has_asr_deformationpotentials": true, "has_asr_emasses": true, "has_asr_bader": true, "has_asr_emasses_refine": true, "has_asr_gw": true, "has_asr_hse": true, "has_asr_infraredpolarizability": true, "has_asr_dimensionality": true, "has_asr_setinfo": true, "has_asr_gs_calculate": true, "has_asr_phonons": true, "has_asr_stiffness": true, "has_asr_magstate": true, "has_asr_plasmafrequency": true, "has_asr_magnetic_anisotropy": true, "has_asr_gs": true, "has_asr_structureinfo": true, "has_asr_projected_bandstructure": true, "has_asr_shg": true, "has_asr_convex_hull": true}


unique_id: 3ab639c94ad88375a99a2e143cb39eca
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: d14df9e8f67031abc65c309890a70818
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: d32a600472ab4ab782e31c3116650864
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: 962ceed1df7614cc2e81b0d5d3fbc2ef
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: 9d58518bfe71dfd1b7720aed59b88427
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: a7cb9b8b93bba37d6e3b69e6ba042d74
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: c2af1b39a35eccd5ce2fed4ac82fb99d
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: ad43e008c5737adba0a42a3d5c379887
username: jensj
calculator: unknown
calculator_parameters: {}
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unique_id: 646833c0712d766cc2a7a72529fa52f7
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: 20c3bfd89b31301746433ec980024fb7
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: 4a64ff026e77683bdd615426cee62552
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: 29d91a7404e1bfcb90b6f6fb347260d9
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: afd6fe9edb499e9b8eee45f08d7dfda4
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: 3130d81e316d29269010a61433455cc3
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: bc5932c1a02477d7e785cfe21d374e5e
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: 605f95ce96371c0364c1e2d972827eeb
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: 9d5efbf3510347d631730e91bc17fc98
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: 64d56cb202ac43de2c731d9ba4771e3d
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: 5bf2e275ea64a146b8b52c19e070b4b1
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: 87bbf6733754deff1d0b957cf2bed0b0
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: ab1ac580706c3c0cc0b246d35c75fc97
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: 601eaa158600c536de947fedb1e63353
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: 6ccea7e57b23d872c81d447959cbf301
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: 343de1e7a5409651c3219f8da66ac4c2
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: 52c0e6297460ffa7d93a2d652d8b0371
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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unique_id: 495973cdda0f064b75c0e77e5495d53f
username: cmr
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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# information

name: metadata
value:
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