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danieleongaridanieleongari
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added IRMOF1 example
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‎examples/IRMOF1/IRMOF1.cif

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‎examples/IRMOF1/output/EQeq.log

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==================================================
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========= Atom types - X & J values used =========
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==================================================
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Zn Z: 30 Ch. Cent: 2 X: -14.673 J: 21.758
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O Z: 8 Ch. Cent: 0 X: 7.53956 J: 12.1569
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C Z: 6 Ch. Cent: 0 X: 6.26106 J: 9.99788
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H Z: 1 Ch. Cent: 0 X: 5.799 J: 15.598
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==================================================
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===== Calculating charges... please wait. ========
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....................................................................................................................................................................................................................................................................................................................................................................................................................................... adjusting the charge of 88 atoms!
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===== ... done! ========
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==================================================

‎examples/IRMOF1/output/IRMOF1.cif_EQeq_ewald_1.20_-2.00.car

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