From 4c0918826b2503d682a31b9cefb971226aacbec2 Mon Sep 17 00:00:00 2001 From: ericyuan00000 Date: Sun, 7 Jul 2024 16:31:28 -0700 Subject: [PATCH] Fix atom indices --- tests/000_P.xyz | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/tests/000_P.xyz b/tests/000_P.xyz index bac2c73..f0af252 100644 --- a/tests/000_P.xyz +++ b/tests/000_P.xyz @@ -6,13 +6,13 @@ C -1.2278682235707141 -0.795156965798265 -0.4432183279038852 C -2.0921264024301207 0.3176621402769333 0.09334537173407473 C 2.3023775671057063 1.32745759550386 -0.17248520260047165 C 2.0684064033855525 0.1207003865216024 0.7236381973396382 -H 0.7831701727406736 -1.3461799398902923 -0.7974106982854509 H 0.47551518860313274 0.3631877061845715 -1.1495875736140317 -H -1.486454321668363 -1.0467531948979716 -1.5062480723460925 +H 0.7831701727406736 -1.3461799398902923 -0.7974106982854509 H -1.389625310873742 -1.7204756766551246 0.12998524585253302 -H -2.5102485859129042 0.030051843350409897 1.097502830276816 +H -1.486454321668363 -1.0467531948979716 -1.5062480723460925 +H -2.9587730905627216 0.4116902554652719 -0.6026348709098706 H -1.5993809198749669 1.2897847257895312 0.13344740621889561 H 1.6126174080090498 2.13649653535418 0.1376309609894206 -H -2.9587730905627216 0.4116902554652719 -0.6026348709098706 +H -2.5102485859129042 0.030051843350409897 1.097502830276816 H 2.524381979112286 0.3027396265506924 1.7274513697747098 H 2.5530163136758395 -0.7576444861190401 0.21669206414769768