# systems

unique_id: 93c58832938cf3f3e084b7765b285a34
username: davidkleiven
key_value_pairs:
  {"gen": 0, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_0", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "1,1,2x1,-1,0x2,2,0", "final_struct_id": 3}


unique_id: 594419ecbf0432b7ddc6e535b8d20852
username: davidkleiven
key_value_pairs:
  {"gen": 0, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_1", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "1,1,2x1,-1,0x2,2,0", "final_struct_id": 5}


unique_id: 932d803c9063bd5a057abd82c4e6bfdd
username: davidkleiven
key_value_pairs:
  {"gen": 0, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_2", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,1,0x1,1,2x2,2,0", "final_struct_id": 7}


unique_id: 6a3c9adffb06ce1d243229f214a56330
username: davidkleiven
key_value_pairs:
  {"gen": 0, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_3", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,1,0x1,1,2x2,2,0", "final_struct_id": 9}


unique_id: 935c61f7ecbcf1717f4987153d46e2b6
username: davidkleiven
key_value_pairs:
  {"gen": 0, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_4", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,1,0x1,1,2x2,2,0", "final_struct_id": 11}


unique_id: 70dcab5cf20e63427b8758a18d0c2f1e
username: davidkleiven
key_value_pairs:
  {"gen": 0, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_5", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "1,1,2x2,-2,0x1,1,0", "final_struct_id": 13}


unique_id: 875505051206a1de79eb57efe600b644
username: davidkleiven
key_value_pairs:
  {"gen": 0, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_6", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "1,1,2x2,-2,0x1,1,0", "final_struct_id": 15}


unique_id: a2c018c6472ecc4d8e63ffff1d066501
username: davidkleiven
key_value_pairs:
  {"gen": 0, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_7", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "1,1,2x2,-2,0x1,1,0", "final_struct_id": 17}


unique_id: af445c6201ea028dfbf7e8fc4966b754
username: davidkleiven
key_value_pairs:
  {"gen": 0, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_8", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "1,1,2x2,-2,0x1,1,0", "final_struct_id": 19}


unique_id: 53299b035195d365816fd58337a34a2f
username: davidkleiven
key_value_pairs:
  {"gen": 0, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_9", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "1,1,2x2,-2,0x1,1,0", "final_struct_id": 21}


unique_id: a684d37cef72b79ba75ebea11a0dd962
username: davidkleiven
key_value_pairs:
  {"gen": 1, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_10", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,3,2x2,-1,2x2,2,0", "final_struct_id": 42}


unique_id: 3edf137fce33f509ae828aff41451cd6
username: davidkleiven
key_value_pairs:
  {"gen": 1, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_11", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,3,2x2,-1,2x2,2,0", "final_struct_id": 45}


unique_id: 2b883fd186343f3ce8b90af75ae8c38e
username: davidkleiven
key_value_pairs:
  {"gen": 1, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_12", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,3,2x2,-1,2x2,2,0", "final_struct_id": 46}


unique_id: 252552723d2e01abd35e4ed26db25a1c
username: davidkleiven
key_value_pairs:
  {"gen": 1, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_13", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,3,2x2,-1,2x2,2,0", "final_struct_id": 43}


unique_id: 2bf0cabefa07bc163141ac6f898df27a
username: davidkleiven
key_value_pairs:
  {"gen": 1, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_14", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,3,2x2,-1,2x2,2,0", "final_struct_id": 49}


unique_id: 899059d66455d2692b6b27d472f729ff
username: davidkleiven
key_value_pairs:
  {"gen": 1, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_15", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,3,2x2,-1,2x2,2,0", "final_struct_id": 47}


unique_id: 34ebd507a9794c83f2874a589dab5eb1
username: davidkleiven
key_value_pairs:
  {"gen": 1, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_16", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,3,2x2,-1,2x2,2,0", "final_struct_id": 48}


unique_id: fb88219326796d1e3b379a1fcd7671da
username: davidkleiven
key_value_pairs:
  {"gen": 1, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_17", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,3,2x2,-1,2x2,2,0", "final_struct_id": 51}


unique_id: 529e369be44479d689be07eef3fb3791
username: davidkleiven
key_value_pairs:
  {"gen": 1, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_18", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,3,2x2,-1,2x2,2,0", "final_struct_id": 44}


unique_id: 4c3309d5a6d8825a36a105677389b5dc
username: davidkleiven
key_value_pairs:
  {"gen": 1, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_19", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,3,2x2,-1,2x2,2,0", "final_struct_id": 50}


unique_id: 8db5407d92e01963cef4e39264ba7930
username: jchang
calculator: vasp
key_value_pairs: {"struct_type": "final", "name": "Cu2Sn1Zn1_S4_10"}
calculator_parameters:
  {"encut": 400, "sigma": 0.1, "ediff": 1e-05, "algo": "Conjugate", "gga": "PE", "prec": "Accurate", "system": "Cu2Sn1Zn1_S4_10", "ibrion": -1, "isif": 1, "ismear": 0, "ispin": 2, "isym": 0, "lmaxmix": 4, "lorbit": 11, "nelm": 999, "nelmin": 5, "nsw": 0, "icorelevel": 1, "ncore": 8, "lasph": true, "ldau": true, "lscalapack": true, "lreal": false, "ldau_luj": {"Cu": {"J": 0.0, "U": 6.0, "L": 2}}, "xc": "PBE", "pp": "PBE", "setups": {"Cu": "", "Zn": "", "Sn": "_d", "S": "", "Se": ""}, "txt": "-", "kpts": {"__ndarray__": [[3], "int64", [3, 3, 3]]}, "gamma": false, "reciprocal": false, "ignore_constraints": false}


unique_id: 2e7c1bb18b95df3354778fc8f945bd8d
username: jchang
calculator: vasp
key_value_pairs: {"struct_type": "final", "name": "Cu2Sn1Zn1_S4_13"}
calculator_parameters:
  {"encut": 400, "sigma": 0.1, "ediff": 1e-05, "algo": "Conjugate", "gga": "PE", "prec": "Accurate", "system": "Cu2Sn1Zn1_S4_13", "ibrion": -1, "isif": 1, "ismear": 0, "ispin": 2, "isym": 0, "lmaxmix": 4, "lorbit": 11, "nelm": 999, "nelmin": 5, "nsw": 0, "icorelevel": 1, "ncore": 8, "lasph": true, "ldau": true, "lscalapack": true, "lreal": false, "ldau_luj": {"Cu": {"J": 0.0, "U": 6.0, "L": 2}}, "xc": "PBE", "pp": "PBE", "setups": {"Cu": "", "Zn": "", "Sn": "_d", "S": "", "Se": ""}, "txt": "-", "kpts": {"__ndarray__": [[3], "int64", [3, 3, 3]]}, "gamma": false, "reciprocal": false, "ignore_constraints": false}


unique_id: cef2f0af139f6d17a96b9331ab3e29b9
username: jchang
calculator: vasp
key_value_pairs: {"struct_type": "final", "name": "Cu2Sn1Zn1_S4_18"}
calculator_parameters:
  {"encut": 400, "sigma": 0.1, "ediff": 1e-05, "algo": "Conjugate", "gga": "PE", "prec": "Accurate", "system": "Cu2Sn1Zn1_S4_18", "ibrion": -1, "isif": 1, "ismear": 0, "ispin": 2, "isym": 0, "lmaxmix": 4, "lorbit": 11, "nelm": 999, "nelmin": 5, "nsw": 0, "icorelevel": 1, "ncore": 8, "lasph": true, "ldau": true, "lscalapack": true, "lreal": false, "ldau_luj": {"Cu": {"J": 0.0, "U": 6.0, "L": 2}}, "xc": "PBE", "pp": "PBE", "setups": {"Cu": "", "Zn": "", "Sn": "_d", "S": "", "Se": ""}, "txt": "-", "kpts": {"__ndarray__": [[3], "int64", [3, 3, 3]]}, "gamma": false, "reciprocal": false, "ignore_constraints": false}


unique_id: b10157f0dbd3ce5adce99e3049fef196
username: jchang
calculator: vasp
key_value_pairs: {"struct_type": "final", "name": "Cu2Sn1Zn1_S4_11"}
calculator_parameters:
  {"encut": 400, "sigma": 0.1, "ediff": 1e-05, "algo": "Conjugate", "gga": "PE", "prec": "Accurate", "system": "Cu2Sn1Zn1_S4_11", "ibrion": -1, "isif": 1, "ismear": 0, "ispin": 2, "isym": 0, "lmaxmix": 4, "lorbit": 11, "nelm": 999, "nelmin": 5, "nsw": 0, "icorelevel": 1, "ncore": 8, "lasph": true, "ldau": true, "lscalapack": true, "lreal": false, "ldau_luj": {"Cu": {"J": 0.0, "U": 6.0, "L": 2}}, "xc": "PBE", "pp": "PBE", "setups": {"Cu": "", "Zn": "", "Sn": "_d", "S": "", "Se": ""}, "txt": "-", "kpts": {"__ndarray__": [[3], "int64", [3, 3, 3]]}, "gamma": false, "reciprocal": false, "ignore_constraints": false}


unique_id: e31a43b7a7edeaeb651145f664388616
username: jchang
calculator: vasp
key_value_pairs: {"struct_type": "final", "name": "Cu2Sn1Zn1_S4_12"}
calculator_parameters:
  {"encut": 400, "sigma": 0.1, "ediff": 1e-05, "algo": "Conjugate", "gga": "PE", "prec": "Accurate", "system": "Cu2Sn1Zn1_S4_12", "ibrion": -1, "isif": 1, "ismear": 0, "ispin": 2, "isym": 0, "lmaxmix": 4, "lorbit": 11, "nelm": 999, "nelmin": 5, "nsw": 0, "icorelevel": 1, "ncore": 8, "lasph": true, "ldau": true, "lscalapack": true, "lreal": false, "ldau_luj": {"Cu": {"J": 0.0, "U": 6.0, "L": 2}}, "xc": "PBE", "pp": "PBE", "setups": {"Cu": "", "Zn": "", "Sn": "_d", "S": "", "Se": ""}, "txt": "-", "kpts": {"__ndarray__": [[3], "int64", [3, 3, 3]]}, "gamma": false, "reciprocal": false, "ignore_constraints": false}


unique_id: 9fe64d0ee71b73244a9b62d2d0c5c618
username: jchang
calculator: vasp
key_value_pairs: {"struct_type": "final", "name": "Cu2Sn1Zn1_S4_15"}
calculator_parameters:
  {"encut": 400, "sigma": 0.1, "ediff": 1e-05, "algo": "Conjugate", "gga": "PE", "prec": "Accurate", "system": "Cu2Sn1Zn1_S4_15", "ibrion": -1, "isif": 1, "ismear": 0, "ispin": 2, "isym": 0, "lmaxmix": 4, "lorbit": 11, "nelm": 999, "nelmin": 5, "nsw": 0, "icorelevel": 1, "ncore": 8, "lasph": true, "ldau": true, "lscalapack": true, "lreal": false, "ldau_luj": {"Cu": {"J": 0.0, "U": 6.0, "L": 2}}, "xc": "PBE", "pp": "PBE", "setups": {"Cu": "", "Zn": "", "Sn": "_d", "S": "", "Se": ""}, "txt": "-", "kpts": {"__ndarray__": [[3], "int64", [3, 3, 3]]}, "gamma": false, "reciprocal": false, "ignore_constraints": false}


unique_id: ad4c0d69b3b8e2142958d081697ddadc
username: jchang
calculator: vasp
key_value_pairs: {"struct_type": "final", "name": "Cu2Sn1Zn1_S4_16"}
calculator_parameters:
  {"encut": 400, "sigma": 0.1, "ediff": 1e-05, "algo": "Conjugate", "gga": "PE", "prec": "Accurate", "system": "Cu2Sn1Zn1_S4_16", "ibrion": -1, "isif": 1, "ismear": 0, "ispin": 2, "isym": 0, "lmaxmix": 4, "lorbit": 11, "nelm": 999, "nelmin": 5, "nsw": 0, "icorelevel": 1, "ncore": 8, "lasph": true, "ldau": true, "lscalapack": true, "lreal": false, "ldau_luj": {"Cu": {"J": 0.0, "U": 6.0, "L": 2}}, "xc": "PBE", "pp": "PBE", "setups": {"Cu": "", "Zn": "", "Sn": "_d", "S": "", "Se": ""}, "txt": "-", "kpts": {"__ndarray__": [[3], "int64", [3, 3, 3]]}, "gamma": false, "reciprocal": false, "ignore_constraints": false}


unique_id: ce10f2ba74496f99ebcba92aca090033
username: jchang
calculator: vasp
key_value_pairs: {"struct_type": "final", "name": "Cu2Sn1Zn1_S4_14"}
calculator_parameters:
  {"encut": 400, "sigma": 0.1, "ediff": 1e-05, "algo": "Conjugate", "gga": "PE", "prec": "Accurate", "system": "Cu2Sn1Zn1_S4_14", "ibrion": -1, "isif": 1, "ismear": 0, "ispin": 2, "isym": 0, "lmaxmix": 4, "lorbit": 11, "nelm": 999, "nelmin": 5, "nsw": 0, "icorelevel": 1, "ncore": 8, "lasph": true, "ldau": true, "lscalapack": true, "lreal": false, "ldau_luj": {"Cu": {"J": 0.0, "U": 6.0, "L": 2}}, "xc": "PBE", "pp": "PBE", "setups": {"Cu": "", "Zn": "", "Sn": "_d", "S": "", "Se": ""}, "txt": "-", "kpts": {"__ndarray__": [[3], "int64", [3, 3, 3]]}, "gamma": false, "reciprocal": false, "ignore_constraints": false}


unique_id: 4c4ef32296bcd7aeaaee402f635e1037
username: jchang
calculator: vasp
key_value_pairs: {"struct_type": "final", "name": "Cu2Sn1Zn1_S4_19"}
calculator_parameters:
  {"encut": 400, "sigma": 0.1, "ediff": 1e-05, "algo": "Conjugate", "gga": "PE", "prec": "Accurate", "system": "Cu2Sn1Zn1_S4_19", "ibrion": -1, "isif": 1, "ismear": 0, "ispin": 2, "isym": 0, "lmaxmix": 4, "lorbit": 11, "nelm": 999, "nelmin": 5, "nsw": 0, "icorelevel": 1, "ncore": 8, "lasph": true, "ldau": true, "lscalapack": true, "lreal": false, "ldau_luj": {"Cu": {"J": 0.0, "U": 6.0, "L": 2}}, "xc": "PBE", "pp": "PBE", "setups": {"Cu": "", "Zn": "", "Sn": "_d", "S": "", "Se": ""}, "txt": "-", "kpts": {"__ndarray__": [[3], "int64", [3, 3, 3]]}, "gamma": false, "reciprocal": false, "ignore_constraints": false}


unique_id: d3180b1a5a80532d61a852920d8c9053
username: jchang
calculator: vasp
key_value_pairs: {"struct_type": "final", "name": "Cu2Sn1Zn1_S4_17"}
calculator_parameters:
  {"encut": 400, "sigma": 0.1, "ediff": 1e-05, "algo": "Conjugate", "gga": "PE", "prec": "Accurate", "system": "Cu2Sn1Zn1_S4_17", "ibrion": -1, "isif": 1, "ismear": 0, "ispin": 2, "isym": 0, "lmaxmix": 4, "lorbit": 11, "nelm": 999, "nelmin": 5, "nsw": 0, "icorelevel": 1, "ncore": 8, "lasph": true, "ldau": true, "lscalapack": true, "lreal": false, "ldau_luj": {"Cu": {"J": 0.0, "U": 6.0, "L": 2}}, "xc": "PBE", "pp": "PBE", "setups": {"Cu": "", "Zn": "", "Sn": "_d", "S": "", "Se": ""}, "txt": "-", "kpts": {"__ndarray__": [[3], "int64", [3, 3, 3]]}, "gamma": false, "reciprocal": false, "ignore_constraints": false}


unique_id: f43501d28d6e467f24ddf109d970a551
username: davidkleiven
key_value_pairs:
  {"gen": 2, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_20", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,3,2x2,-1,2x2,2,0", "final_struct_id": 64}


unique_id: c9112a54a5c6ef2ef8e623593485ed7c
username: davidkleiven
key_value_pairs:
  {"gen": 2, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_21", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,3,2x2,-1,2x2,2,0", "final_struct_id": 62}


unique_id: 4ec77ce9f3b89c3d48b010feebccff8d
username: davidkleiven
key_value_pairs:
  {"gen": 2, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_22", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,3,2x2,-1,2x2,2,0", "final_struct_id": 63}


unique_id: df004978c1d545cf311bac62fba09ec5
username: davidkleiven
key_value_pairs:
  {"gen": 2, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_23", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,3,2x2,-1,2x2,2,0", "final_struct_id": 65}


unique_id: b5c770f9e7ed26813cbf95c01f31a766
username: davidkleiven
key_value_pairs:
  {"gen": 2, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_24", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,3,2x2,-1,2x2,2,0", "final_struct_id": 66}


unique_id: b8fb509d8eba9593de7406d14406d117
username: davidkleiven
key_value_pairs:
  {"gen": 2, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_25", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,3,2x2,-1,2x2,2,0", "final_struct_id": 70}


unique_id: a930418861899d74a10c28f48752808b
username: davidkleiven
key_value_pairs:
  {"gen": 2, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_26", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,3,2x2,-1,2x2,2,0", "final_struct_id": 68}


unique_id: 901bc773300fe01b4c2ca3bcac7f96fa
username: davidkleiven
key_value_pairs:
  {"gen": 2, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_27", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,3,2x2,-1,2x2,2,0", "final_struct_id": 71}


unique_id: 32b0ca6dee86447a720424a62d841c69
username: davidkleiven
key_value_pairs:
  {"gen": 2, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_28", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,3,2x2,-1,2x2,2,0", "final_struct_id": 67}


unique_id: 49581490663dc451118f03dbbef3631d
username: davidkleiven
key_value_pairs:
  {"gen": 2, "converged": true, "started": "", "queued": "", "name": "Cu2Sn1Zn1_S4_29", "formula_unit": "Cu2Sn1Zn1_S4", "struct_type": "initial", "size": "-1,3,2x2,-1,2x2,2,0", "final_struct_id": 69}


unique_id: b0990e448c214dffb31db8a740dcb90e
username: jchang
calculator: vasp
key_value_pairs: {"struct_type": "final", "name": "Cu2Sn1Zn1_S4_21"}
calculator_parameters:
  {"encut": 400, "sigma": 0.1, "ediff": 1e-05, "algo": "Conjugate", "gga": "PE", "prec": "Accurate", "system": "Cu2Sn1Zn1_S4_21", "ibrion": -1, "isif": 1, "ismear": 0, "ispin": 2, "isym": 0, "lmaxmix": 4, "lorbit": 11, "nelm": 999, "nelmin": 5, "nsw": 0, "icorelevel": 1, "ncore": 8, "lasph": true, "ldau": true, "lscalapack": true, "lreal": false, "ldau_luj": {"Cu": {"J": 0.0, "U": 6.0, "L": 2}}, "xc": "PBE", "pp": "PBE", "setups": {"Cu": "", "Zn": "", "Sn": "_d", "S": "", "Se": ""}, "txt": "-", "kpts": {"__ndarray__": [[3], "int64", [3, 3, 3]]}, "gamma": false, "reciprocal": false, "ignore_constraints": false}


unique_id: 59a9b03a532df0dc24b9e6df0441ca27
username: jchang
calculator: vasp
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calculator: vasp
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calculator: vasp
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calculator: vasp
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calculator: vasp
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username: jchang
calculator: vasp
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calculator: vasp
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calculator: vasp
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calculator: vasp
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calculator: vasp
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calculator: vasp
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calculator: vasp
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calculator: vasp
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calculator: vasp
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calculator: vasp
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calculator: vasp
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calculator: vasp
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calculator: vasp
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calculator: vasp
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