<?xml version="1.0" encoding="utf-8" ?>
<?xml-stylesheet type="text/xsl" href="https://cascadesdb.org/static/xsl/cdbml2txt-1.1.xsl"?>
<cdbml version="1.0" xmlns="https://amdis.iaea.org/cdbml">
<cdbrecord id="R10a">
  <attribution id="A15">
    <name>Huiqiu DENG</name>
    <affiliation>Hunan University</affiliation>
    <doi>10.1016/j.jnucmat.2018.01.059</doi>
    <comments>Contributors: Lixia Liu, Rongyang Qiu, Hiuqiu Deng, Hunan University</comments>
    <acknowledgements>This work was financially supported by the National MCF Energy R&amp;D Program of China, the National Key R&amp;D Program of China and the National Natural Science Foundation of China .&#13;
&#13;
Thanks the National Supercomputing Center in Changsha for the computational resources provided.</acknowledgements>
  </attribution>
  <material>
    <formula>W</formula>
    <structure>bcc</structure>
    <lattice_parameters>
      <a units="Å">3.165200</a>
      <b units="Å">3.165200</b>
      <c units="Å">3.165200</c>
      <alpha units="deg">90.000000</alpha>
      <beta units="deg">90.000000</beta>
      <gamma units="deg">90.000000</gamma>
    </lattice_parameters>
  </material>
  <has_surface>false</has_surface>
  <initially_perfect>true</initially_perfect>
  <PKA_atomic_number>74</PKA_atomic_number>
  <PKA>
    <energy units="keV">80.000000</energy>
    <recoil>true</recoil>
  </PKA>
  <electronic_stopping>false</electronic_stopping>
  <thermostat>true</thermostat>
  <thermostat_comment>on borders, 0 Kelvin;</thermostat_comment>
  <input_filename>lammpsinput.in</input_filename>
  <simulation_time units="ps">60.000</simulation_time>
  <initial_temperature units="K">363.00</initial_temperature>
  <simulation_box>
    <box_X_length units="Å">379.8240</box_X_length>
    <box_Y_length units="Å">379.8240</box_Y_length>
    <box_Z_length units="Å">379.8240</box_Z_length>
    <box_orientation>
      <X_orientation>100</X_orientation>
      <Y_orientation>010</Y_orientation>
      <Z_orientation>001</Z_orientation>
    </box_orientation>
  </simulation_box>
  <interatomic_potential>
    <uri>https://cascadesdb.org/potential/16</uri>
    <filename>WRe_YC1.eam.fs</filename>
    <doi>10.1016/j.jnucmat.2018.01.059</doi>
  </interatomic_potential>
  <code>
    <name>LAMMPS</name>
    <version>Mar 31, 2017</version>
  </code>
  <data>
    <archive_name>10a-363K_80keV_111Direction.tar.bz2</archive_name>
  </data>
</cdbrecord>

</cdbml>