From 2bb0bb5035f5c05bb8405c585491b1f247cdbf71 Mon Sep 17 00:00:00 2001 From: Yinzhanghao Zhou <64253517+floatingCatty@users.noreply.github.com> Date: Wed, 14 Aug 2024 23:08:44 +0800 Subject: [PATCH] add e3 data (#203) --- examples/e3/data/Si64.0/atomic_numbers.dat | 64 ++++++++++++++++++++++ examples/e3/data/Si64.0/basis.dat | 1 + examples/e3/data/Si64.0/cell.dat | 3 + examples/e3/data/Si64.0/pbc.dat | 3 + examples/e3/data/Si64.0/positions.dat | 64 ++++++++++++++++++++++ 5 files changed, 135 insertions(+) create mode 100644 examples/e3/data/Si64.0/atomic_numbers.dat create mode 100644 examples/e3/data/Si64.0/basis.dat create mode 100644 examples/e3/data/Si64.0/cell.dat create mode 100644 examples/e3/data/Si64.0/pbc.dat create mode 100644 examples/e3/data/Si64.0/positions.dat diff --git a/examples/e3/data/Si64.0/atomic_numbers.dat b/examples/e3/data/Si64.0/atomic_numbers.dat new file mode 100644 index 00000000..16c093f9 --- /dev/null +++ b/examples/e3/data/Si64.0/atomic_numbers.dat @@ -0,0 +1,64 @@ +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 +14 diff --git a/examples/e3/data/Si64.0/basis.dat b/examples/e3/data/Si64.0/basis.dat new file mode 100644 index 00000000..53a9cd45 --- /dev/null +++ b/examples/e3/data/Si64.0/basis.dat @@ -0,0 +1 @@ +{'Si': '1s1p'} \ No newline at end of file diff --git a/examples/e3/data/Si64.0/cell.dat b/examples/e3/data/Si64.0/cell.dat new file mode 100644 index 00000000..b29d7b38 --- /dev/null +++ b/examples/e3/data/Si64.0/cell.dat @@ -0,0 +1,3 @@ +1.088740444183349609e+01 0.000000000000000000e+00 0.000000000000000000e+00 +0.000000000000000000e+00 1.088740444183349609e+01 0.000000000000000000e+00 +0.000000000000000000e+00 0.000000000000000000e+00 1.088740444183349609e+01 diff --git a/examples/e3/data/Si64.0/pbc.dat b/examples/e3/data/Si64.0/pbc.dat new file mode 100644 index 00000000..28c5c47a --- /dev/null +++ b/examples/e3/data/Si64.0/pbc.dat @@ -0,0 +1,3 @@ +1.000000000000000000e+00 +1.000000000000000000e+00 +1.000000000000000000e+00 diff --git a/examples/e3/data/Si64.0/positions.dat b/examples/e3/data/Si64.0/positions.dat new file mode 100644 index 00000000..4790eee3 --- /dev/null +++ b/examples/e3/data/Si64.0/positions.dat @@ -0,0 +1,64 @@ +1.085161685943603516e+01 1.280032098293304443e-01 1.078928661346435547e+01 +1.841060072183609009e-02 1.989128626883029938e-02 5.386826038360595703e+00 +1.083230304718017578e+01 5.443179607391357422e+00 1.084113216400146484e+01 +1.073209476470947266e+01 5.354926109313964844e+00 5.515145301818847656e+00 +5.484899997711181641e+00 1.084975528717041016e+01 1.489288061857223511e-01 +5.495874404907226562e+00 5.350070446729660034e-02 5.522494316101074219e+00 +5.428655624389648438e+00 5.469603061676025391e+00 5.730040743947029114e-02 +5.486892223358154297e+00 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