./Job.xml output for 744: XXX MT amorphous(poly(oxydiphenylene_pyromellitide)) from job 738 (test-3)

Status: finished
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    <Date>30 Jun 2025 13:40:21 GMT</Date>
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    <Date>30 Jun 2025 13:40:29 GMT</Date>
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  <Calculation id="0.005_-e1">
    <Date>30 Jun 2025 13:40:29 GMT</Date>
    <System>0.005_-e1</System>
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  <System id="0.005_+e2">
    <Date>30 Jun 2025 13:40:40 GMT</Date>
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  <Calculation id="0.005_+e2">
    <Date>30 Jun 2025 13:40:40 GMT</Date>
    <System>0.005_+e2</System>
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    <Date>30 Jun 2025 13:40:52 GMT</Date>
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  <Calculation id="0.005_-e2">
    <Date>30 Jun 2025 13:40:52 GMT</Date>
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    <Date>30 Jun 2025 13:41:04 GMT</Date>
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  <Calculation id="0.005_+e3">
    <Date>30 Jun 2025 13:41:04 GMT</Date>
    <System>0.005_+e3</System>
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    <Date>30 Jun 2025 13:41:16 GMT</Date>
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  <Calculation id="0.005_-e3">
    <Date>30 Jun 2025 13:41:16 GMT</Date>
    <System>0.005_-e3</System>
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    </Results>
  </Calculation>
  <System id="0.005_+e4">
    <Date>30 Jun 2025 13:41:20 GMT</Date>
  </System>
  <Calculation id="0.005_+e4">
    <Date>30 Jun 2025 13:41:20 GMT</Date>
    <System>0.005_+e4</System>
  </Calculation>
  <System id="0.005_-e4">
    <Date>30 Jun 2025 13:41:24 GMT</Date>
    <Characterization>
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    </Characterization>
  </System>
  <Calculation id="0.005_-e4">
    <Date>30 Jun 2025 13:41:24 GMT</Date>
    <System>0.005_-e4</System>
    <Results>
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    </Results>
  </Calculation>
  <System id="0.005_+e5">
    <Date>30 Jun 2025 13:41:25 GMT</Date>
  </System>
  <Calculation id="0.005_+e5">
    <Date>30 Jun 2025 13:41:25 GMT</Date>
    <System>0.005_+e5</System>
  </Calculation>
  <System id="0.005_-e5">
    <Date>30 Jun 2025 13:41:29 GMT</Date>
    <Characterization>
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    </Characterization>
  </System>
  <Calculation id="0.005_-e5">
    <Date>30 Jun 2025 13:41:29 GMT</Date>
    <System>0.005_-e5</System>
    <Results>
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    <Date>30 Jun 2025 13:41:33 GMT</Date>
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  <Calculation id="0.005_+e6">
    <Date>30 Jun 2025 13:41:33 GMT</Date>
    <System>0.005_+e6</System>
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  </Calculation>
  <System id="0.005_-e6">
    <Date>30 Jun 2025 13:41:38 GMT</Date>
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  </System>
  <Calculation id="0.005_-e6">
    <Date>30 Jun 2025 13:41:38 GMT</Date>
    <System>0.005_-e6</System>
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