mirror of https://github.com/QMCPACK/qmcpack.git
147 lines
2.8 KiB
Plaintext
147 lines
2.8 KiB
Plaintext
Fe 0
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s 8 1.00
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25.882657 -0.010318
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14.037755 0.230364
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9.007794 -0.566551
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2.068350 0.544437
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0.993498 0.540001
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0.471151 0.143115
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0.102489 0.007386
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0.036902 0.001869
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s 8 1.00
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25.882657 0.000341
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14.037755 -0.047646
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9.007794 0.136465
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2.068350 -0.153371
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0.993498 -0.288555
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0.471151 -0.044212
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0.102489 0.704768
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0.036902 0.415407
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s 8 1.00
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25.882657 -0.030967
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14.037755 -0.034192
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9.007794 0.383443
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2.068350 -1.259192
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0.993498 -0.098913
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0.471151 1.194321
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0.102489 0.555024
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0.036902 -1.077563
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s 8 1.00
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25.882657 0.429968
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14.037755 -1.786544
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9.007794 1.482641
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2.068350 2.684004
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0.993498 -6.152490
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0.471151 4.806621
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0.102489 -2.134831
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0.036902 0.805728
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s 8 1.00
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25.882657 1.274830
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14.037755 -6.369131
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9.007794 7.265762
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2.068350 -4.893384
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0.993498 4.859963
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0.471151 -1.939411
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0.102489 -0.429262
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0.036902 1.856456
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s 1 1.00
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0.017500 1.000000
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p 7 1.00
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16.659389 0.007223
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10.450653 -0.070315
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4.183289 0.229161
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2.117962 0.393199
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1.064494 0.361596
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0.514743 0.154139
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0.210442 0.016498
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p 7 1.00
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16.659389 -0.005560
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10.450653 0.063506
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4.183289 -0.276956
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2.117962 -0.321479
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1.064494 -0.004808
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0.514743 0.330833
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0.210442 0.357095
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p 7 1.00
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16.659389 0.008185
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10.450653 -0.125348
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4.183289 0.657186
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2.117962 0.505908
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1.064494 -0.773757
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0.514743 -0.592779
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0.210442 0.185315
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p 7 1.00
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16.659389 0.037533
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10.450653 0.089805
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4.183289 -1.569597
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2.117962 1.106861
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1.064494 1.129157
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0.514743 -1.167998
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0.210442 -0.795499
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p 7 1.00
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16.659389 -0.348881
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10.450653 0.672826
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4.183289 1.674870
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2.117962 -3.923602
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1.064494 2.917359
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0.514743 0.019595
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0.210442 -1.965905
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p 1 1.00
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0.105000 1.000000
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d 6 1.00
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10.232413 0.081591
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4.841151 0.263190
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2.039827 0.342856
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0.840565 0.338326
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0.328485 0.240730
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0.116926 0.088375
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d 6 1.00
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10.232413 -0.086500
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4.841151 -0.339738
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2.039827 -0.328882
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0.840565 0.130025
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0.328485 0.494941
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0.116926 0.365933
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d 6 1.00
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10.232413 -0.101424
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4.841151 -0.548492
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2.039827 -0.002091
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0.840565 0.828457
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0.328485 -0.088206
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0.116926 -0.590958
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d 6 1.00
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10.232413 -0.233647
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4.841151 -0.793234
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2.039827 1.273621
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0.840565 -0.201388
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0.328485 -0.821928
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0.116926 0.641824
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d 1 1.00
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0.058000 1.000000
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f 1 1.00
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0.817020 1.000000
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f 1 1.00
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2.413470 1.000000
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f 1 1.00
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6.141057 1.000000
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g 1 1.00
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1.926033 1.000000
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g 1 1.00
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4.951166 1.000000
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h 1 1.00
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4.344918 1.000000
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Fe 0
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QMC_SC 2 10
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COMMENT LINE
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3
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1 3.72075632 16.00000000
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3 3.92321272 59.53210107
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2 3.89595440 -68.75847841
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COMMENT LINE
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1
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2 10.42343546 112.92561163
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COMMENT LINE
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1
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2 8.41664076 52.55882759
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