diff --git a/dft/3897/props/elastic/e0m.in b/dft/3897/props/elastic/e0m.in new file mode 100644 index 0000000000000000000000000000000000000000..473195080950f633e8120ca464e1c09adfa1fab7 --- /dev/null +++ b/dft/3897/props/elastic/e0m.in @@ -0,0 +1,58 @@ +&CONTROL + calculation = 'relax' + nstep = 60 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/props/elastic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 5 + nat = 8 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Li 6.94 li_pbe_v1.4.uspp.F.UPF +Sc 44.955908 Sc_ONCV_PBE-1.0.oncvpsp.upf +Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF +Sn 118.71 Sn_pbe_v1.uspp.F.UPF +Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +5 5 4 0 0 0 + +CELL_PARAMETERS angstrom +4.51988262693000 0.00000000000000 0.00000000000000 +0.00000000000000 4.56553800700000 0.00000000000000 +0.00000000000000 0.00000000000000 6.45743944500000 + +ATOMIC_POSITIONS angstrom +Li 0.0000000000 0.0000000000 3.2287197223 +Li 2.2599413136 2.2827690036 0.0000000000 +Sc 2.2599413136 0.0000000000 1.6484630342 +Sc 0.0000000000 2.2827690036 4.8089764104 +Cu 0.0000000000 0.0000000000 0.0000000000 +Sn 2.2599413136 0.0000000000 4.8497958013 +Sn 0.0000000000 2.2827690036 1.6076436433 +Rh 2.2599413136 2.2827690036 3.2287197223 + diff --git a/dft/3897/props/elastic/e0m.json b/dft/3897/props/elastic/e0m.json new file mode 100644 index 0000000000000000000000000000000000000000..a8634b8105fe5b82ac926657fadfc284727f0934 --- /dev/null +++ b/dft/3897/props/elastic/e0m.json @@ -0,0 +1 @@ +[-0.01173864511032499, -0.0020070925468260014, -0.005381321782683987, -0.0, -0.0, -0.0] \ No newline at end of file diff --git a/dft/3897/props/elastic/e0m.out.gz b/dft/3897/props/elastic/e0m.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..ede54e1abdebb025ecce4ad9f3e50cfda3cfa06a --- /dev/null +++ b/dft/3897/props/elastic/e0m.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ca334103b0403d6ee7954e80676601e109885cbdbe9714968f6462d58fb1f37b +size 13607 diff --git a/dft/3897/props/elastic/e0p.in b/dft/3897/props/elastic/e0p.in new file mode 100644 index 0000000000000000000000000000000000000000..bf88d108bd262714ff7b28f18907b31f413c97d3 --- /dev/null +++ b/dft/3897/props/elastic/e0p.in @@ -0,0 +1,58 @@ +&CONTROL + calculation = 'relax' + nstep = 60 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/props/elastic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 5 + nat = 8 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Li 6.94 li_pbe_v1.4.uspp.F.UPF +Sc 44.955908 Sc_ONCV_PBE-1.0.oncvpsp.upf +Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF +Sn 118.71 Sn_pbe_v1.uspp.F.UPF +Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +5 5 4 0 0 0 + +CELL_PARAMETERS angstrom +4.61119338707000 0.00000000000000 0.00000000000000 +0.00000000000000 4.56553800700000 0.00000000000000 +0.00000000000000 0.00000000000000 6.45743944500000 + +ATOMIC_POSITIONS angstrom +Li 0.0000000000 0.0000000000 3.2287197223 +Li 2.3055966936 2.2827690036 0.0000000000 +Sc 2.3055966936 0.0000000000 1.6484630342 +Sc 0.0000000000 2.2827690036 4.8089764104 +Cu 0.0000000000 0.0000000000 0.0000000000 +Sn 2.3055966936 0.0000000000 4.8497958013 +Sn 0.0000000000 2.2827690036 1.6076436433 +Rh 2.3055966936 2.2827690036 3.2287197223 + diff --git a/dft/3897/props/elastic/e0p.json b/dft/3897/props/elastic/e0p.json new file mode 100644 index 0000000000000000000000000000000000000000..287cb7c45d5a0c17ffa8ab6d8903a318bffc0280 --- /dev/null +++ b/dft/3897/props/elastic/e0p.json @@ -0,0 +1 @@ +[0.010561567047639293, 0.0015425047935350787, 0.003226405859810873, -0.0, -0.0, -0.0] \ No newline at end of file diff --git a/dft/3897/props/elastic/e0p.out.gz b/dft/3897/props/elastic/e0p.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..ddb09eca0eae9fc2322cccc96f8ecc3135da5701 --- /dev/null +++ b/dft/3897/props/elastic/e0p.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:c97fe0cd9cea12f1363afd2480bf893eb063e5310ac61da932dc436f5b242de8 +size 17602 diff --git a/dft/3897/props/elastic/e1m.in b/dft/3897/props/elastic/e1m.in new file mode 100644 index 0000000000000000000000000000000000000000..b230dbcbfff6d96cf67c998c48d164aa4a533546 --- /dev/null +++ b/dft/3897/props/elastic/e1m.in @@ -0,0 +1,58 @@ +&CONTROL + calculation = 'relax' + nstep = 60 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/props/elastic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 5 + nat = 8 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Li 6.94 li_pbe_v1.4.uspp.F.UPF +Sc 44.955908 Sc_ONCV_PBE-1.0.oncvpsp.upf +Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF +Sn 118.71 Sn_pbe_v1.uspp.F.UPF +Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +5 5 4 0 0 0 + +CELL_PARAMETERS angstrom +4.56553800700000 0.00000000000000 0.00000000000000 +0.00000000000000 4.51988262693000 0.00000000000000 +0.00000000000000 0.00000000000000 6.45743944500000 + +ATOMIC_POSITIONS angstrom +Li 0.0000000000 0.0000000000 3.2287197223 +Li 2.2827690036 2.2599413136 0.0000000000 +Sc 2.2827690036 0.0000000000 1.6484630342 +Sc 0.0000000000 2.2599413136 4.8089764104 +Cu 0.0000000000 0.0000000000 0.0000000000 +Sn 2.2827690036 0.0000000000 4.8497958013 +Sn 0.0000000000 2.2599413136 1.6076436433 +Rh 2.2827690036 2.2599413136 3.2287197223 + diff --git a/dft/3897/props/elastic/e1m.json b/dft/3897/props/elastic/e1m.json new file mode 100644 index 0000000000000000000000000000000000000000..3784e794f6025d9274802a5347087a4df9d856b5 --- /dev/null +++ b/dft/3897/props/elastic/e1m.json @@ -0,0 +1 @@ +[-0.0020153559653627966, -0.011746908528861785, -0.005389585201220781, -0.0, -0.0, -0.0] \ No newline at end of file diff --git a/dft/3897/props/elastic/e1m.out.gz b/dft/3897/props/elastic/e1m.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..b11b1b1dfc616540a96955d8305ad243c1e35fad --- /dev/null +++ b/dft/3897/props/elastic/e1m.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:32dc317036a2455507e41eeabaa946c76b54730d68a8aed14229a8a368994899 +size 13580 diff --git a/dft/3897/props/elastic/e1p.in b/dft/3897/props/elastic/e1p.in new file mode 100644 index 0000000000000000000000000000000000000000..0140cab9b1f9078fd6e9813c4c6d620991090233 --- /dev/null +++ b/dft/3897/props/elastic/e1p.in @@ -0,0 +1,58 @@ +&CONTROL + calculation = 'relax' + nstep = 60 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/props/elastic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 5 + nat = 8 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Li 6.94 li_pbe_v1.4.uspp.F.UPF +Sc 44.955908 Sc_ONCV_PBE-1.0.oncvpsp.upf +Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF +Sn 118.71 Sn_pbe_v1.uspp.F.UPF +Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +5 5 4 0 0 0 + +CELL_PARAMETERS angstrom +4.56553800700000 0.00000000000000 0.00000000000000 +0.00000000000000 4.61119338707000 0.00000000000000 +0.00000000000000 0.00000000000000 6.45743944500000 + +ATOMIC_POSITIONS angstrom +Li 0.0000000000 0.0000000000 3.2287197223 +Li 2.2827690036 2.3055966936 0.0000000000 +Sc 2.2827690036 0.0000000000 1.6484630342 +Sc 0.0000000000 2.3055966936 4.8089764104 +Cu 0.0000000000 0.0000000000 0.0000000000 +Sn 2.2827690036 0.0000000000 4.8497958013 +Sn 0.0000000000 2.3055966936 1.6076436433 +Rh 2.2827690036 2.3055966936 3.2287197223 + diff --git a/dft/3897/props/elastic/e1p.json b/dft/3897/props/elastic/e1p.json new file mode 100644 index 0000000000000000000000000000000000000000..3f69e03986743ce16329de7734d1c07b7dde32a3 --- /dev/null +++ b/dft/3897/props/elastic/e1p.json @@ -0,0 +1 @@ +[0.0015443411087654778, 0.010563403362869692, 0.0032282421750412724, -0.0, -0.0, -0.0] \ No newline at end of file diff --git a/dft/3897/props/elastic/e1p.out.gz b/dft/3897/props/elastic/e1p.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..14b04d4084d6be2ecd0603ac476d2351ea030db4 --- /dev/null +++ b/dft/3897/props/elastic/e1p.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:55a5b4e87504251681bd766efb3b1ed56b6ce1e59bc0b191661df4485bbaef30 +size 17700 diff --git a/dft/3897/props/elastic/e2m.in b/dft/3897/props/elastic/e2m.in new file mode 100644 index 0000000000000000000000000000000000000000..25dd7bb739b12fd9816159070104e1a7422ee6e3 --- /dev/null +++ b/dft/3897/props/elastic/e2m.in @@ -0,0 +1,58 @@ +&CONTROL + calculation = 'relax' + nstep = 60 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/props/elastic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 5 + nat = 8 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Li 6.94 li_pbe_v1.4.uspp.F.UPF +Sc 44.955908 Sc_ONCV_PBE-1.0.oncvpsp.upf +Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF +Sn 118.71 Sn_pbe_v1.uspp.F.UPF +Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +5 5 4 0 0 0 + +CELL_PARAMETERS angstrom +4.56553800700000 0.00000000000000 0.00000000000000 +0.00000000000000 4.56553800700000 0.00000000000000 +0.00000000000000 0.00000000000000 6.39286505055000 + +ATOMIC_POSITIONS angstrom +Li 0.0000000000 0.0000000000 3.1964325251 +Li 2.2827690036 2.2827690036 0.0000000000 +Sc 2.2827690036 0.0000000000 1.6319784039 +Sc 0.0000000000 2.2827690036 4.7608866463 +Cu 0.0000000000 0.0000000000 0.0000000000 +Sn 2.2827690036 0.0000000000 4.8012978433 +Sn 0.0000000000 2.2827690036 1.5915672069 +Rh 2.2827690036 2.2827690036 3.1964325251 + diff --git a/dft/3897/props/elastic/e2m.json b/dft/3897/props/elastic/e2m.json new file mode 100644 index 0000000000000000000000000000000000000000..ea1449c6ae79e675d3f85940ccf46371a500bd28 --- /dev/null +++ b/dft/3897/props/elastic/e2m.json @@ -0,0 +1 @@ +[-0.0045779338693844665, -0.0045779338693844665, -0.00984724042301412, -0.0, -0.0, 0.0] \ No newline at end of file diff --git a/dft/3897/props/elastic/e2m.out.gz b/dft/3897/props/elastic/e2m.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..9ea36f4688ac9cbf24c817820b0d7ed38facb676 --- /dev/null +++ b/dft/3897/props/elastic/e2m.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:25481d8341717535d7946a61b63084aeeb9028fd525a459d5cd0287fc30c5fe1 +size 10809 diff --git a/dft/3897/props/elastic/e2p.in b/dft/3897/props/elastic/e2p.in new file mode 100644 index 0000000000000000000000000000000000000000..5c6c09154709b87f1c4468d1419a697dde31dc38 --- /dev/null +++ b/dft/3897/props/elastic/e2p.in @@ -0,0 +1,58 @@ +&CONTROL + calculation = 'relax' + nstep = 60 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/props/elastic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 5 + nat = 8 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Li 6.94 li_pbe_v1.4.uspp.F.UPF +Sc 44.955908 Sc_ONCV_PBE-1.0.oncvpsp.upf +Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF +Sn 118.71 Sn_pbe_v1.uspp.F.UPF +Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +5 5 4 0 0 0 + +CELL_PARAMETERS angstrom +4.56553800700000 0.00000000000000 0.00000000000000 +0.00000000000000 4.56553800700000 0.00000000000000 +0.00000000000000 0.00000000000000 6.52201383945000 + +ATOMIC_POSITIONS angstrom +Li 0.0000000000 0.0000000000 3.2610069195 +Li 2.2827690036 2.2827690036 0.0000000000 +Sc 2.2827690036 0.0000000000 1.6649476645 +Sc 0.0000000000 2.2827690036 4.8570661745 +Cu 0.0000000000 0.0000000000 0.0000000000 +Sn 2.2827690036 0.0000000000 4.8982937593 +Sn 0.0000000000 2.2827690036 1.6237200797 +Rh 2.2827690036 2.2827690036 3.2610069195 + diff --git a/dft/3897/props/elastic/e2p.json b/dft/3897/props/elastic/e2p.json new file mode 100644 index 0000000000000000000000000000000000000000..1c298f829b08f395a52b18531bd481328a61796e --- /dev/null +++ b/dft/3897/props/elastic/e2p.json @@ -0,0 +1 @@ +[0.004223525029917478, 0.004223525029917478, 0.007546337439324293, -0.0, -0.0, -0.0] \ No newline at end of file diff --git a/dft/3897/props/elastic/e2p.out.gz b/dft/3897/props/elastic/e2p.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..73d4f344553bd35e67c2d4c658f27c3161606d3a --- /dev/null +++ b/dft/3897/props/elastic/e2p.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:bc320f82aa9cb87837a6c573238b58420d8db74e49b3bfc22e34258edbc1cb95 +size 10767 diff --git a/dft/3897/props/elastic/e3m.in b/dft/3897/props/elastic/e3m.in new file mode 100644 index 0000000000000000000000000000000000000000..f99e3be6f17ec286f296be53fac6cd6addbfeec8 --- /dev/null +++ b/dft/3897/props/elastic/e3m.in @@ -0,0 +1,58 @@ +&CONTROL + calculation = 'relax' + nstep = 60 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/props/elastic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 5 + nat = 8 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Li 6.94 li_pbe_v1.4.uspp.F.UPF +Sc 44.955908 Sc_ONCV_PBE-1.0.oncvpsp.upf +Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF +Sn 118.71 Sn_pbe_v1.uspp.F.UPF +Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +5 5 4 0 0 0 + +CELL_PARAMETERS angstrom +4.56553800700000 0.00000000000000 0.00000000000000 +0.00000000000000 4.56553800700000 -0.02282769003500 +0.00000000000000 -0.03228719722500 6.45743944500000 + +ATOMIC_POSITIONS angstrom +Li 0.0000000000 -0.0161435986 3.2287197223 +Li 2.2827690036 2.2827690036 -0.0114138450 +Sc 2.2827690036 -0.0082423152 1.6484630342 +Sc 0.0000000000 2.2587241215 4.7975625654 +Cu 0.0000000000 0.0000000000 0.0000000000 +Sn 2.2827690036 -0.0242489790 4.8497958013 +Sn 0.0000000000 2.2747307854 1.5962297983 +Rh 2.2827690036 2.2666254050 3.2173058773 + diff --git a/dft/3897/props/elastic/e3m.json b/dft/3897/props/elastic/e3m.json new file mode 100644 index 0000000000000000000000000000000000000000..e618d8dd2efa3a0fb1839e3d3563113ce65de841 --- /dev/null +++ b/dft/3897/props/elastic/e3m.json @@ -0,0 +1 @@ +[-9.273391913514463e-05, -0.00020107651772867995, -0.0008759223649002769, -0.004868989833402692, -0.0, -0.0] \ No newline at end of file diff --git a/dft/3897/props/elastic/e3m.out.gz b/dft/3897/props/elastic/e3m.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..4ed6b4239879eae32e9412db90ef032369cf60f8 --- /dev/null +++ b/dft/3897/props/elastic/e3m.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:8bed99c7a6df7fff62b0aca3d6259a99f2a72ab75317d16de944673ae5e2d0ae +size 16612 diff --git a/dft/3897/props/elastic/e3p.in b/dft/3897/props/elastic/e3p.in new file mode 100644 index 0000000000000000000000000000000000000000..ed025fb4335154fe14ee5efee1da74d2c4634c28 --- /dev/null +++ b/dft/3897/props/elastic/e3p.in @@ -0,0 +1,58 @@ +&CONTROL + calculation = 'relax' + nstep = 60 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/props/elastic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 5 + nat = 8 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Li 6.94 li_pbe_v1.4.uspp.F.UPF +Sc 44.955908 Sc_ONCV_PBE-1.0.oncvpsp.upf +Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF +Sn 118.71 Sn_pbe_v1.uspp.F.UPF +Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +5 5 4 0 0 0 + +CELL_PARAMETERS angstrom +4.56553800700000 0.00000000000000 0.00000000000000 +0.00000000000000 4.56553800700000 0.02282769003500 +0.00000000000000 0.03228719722500 6.45743944500000 + +ATOMIC_POSITIONS angstrom +Li 0.0000000000 0.0161435986 3.2287197223 +Li 2.2827690036 2.2827690036 0.0114138450 +Sc 2.2827690036 0.0082423152 1.6484630342 +Sc 0.0000000000 2.3068138857 4.8203902554 +Cu 0.0000000000 0.0000000000 0.0000000000 +Sn 2.2827690036 0.0242489790 4.8497958013 +Sn 0.0000000000 2.2908072218 1.6190574883 +Rh 2.2827690036 2.2989126022 3.2401335673 + diff --git a/dft/3897/props/elastic/e3p.json b/dft/3897/props/elastic/e3p.json new file mode 100644 index 0000000000000000000000000000000000000000..17153f4c9b40a8c33bf6ed60f1385e1cdfcc8b4f --- /dev/null +++ b/dft/3897/props/elastic/e3p.json @@ -0,0 +1 @@ +[-8.906128867434682e-05, -0.00019832204488308156, -0.0008731678920546786, 0.004868989833402692, -0.0, -0.0] \ No newline at end of file diff --git a/dft/3897/props/elastic/e3p.out.gz b/dft/3897/props/elastic/e3p.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..53e9d1d5fe9ce2e79db044945758aa76d8ddc1c6 --- /dev/null +++ b/dft/3897/props/elastic/e3p.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:302eb921292ddada9ad31430aa7ded078833ead78c6faabe74e54456ceb203c4 +size 17386 diff --git a/dft/3897/props/elastic/e4m.in b/dft/3897/props/elastic/e4m.in new file mode 100644 index 0000000000000000000000000000000000000000..6026c167e33d0f87070314fde72e7010d3e5f43a --- /dev/null +++ b/dft/3897/props/elastic/e4m.in @@ -0,0 +1,58 @@ +&CONTROL + calculation = 'relax' + nstep = 60 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/props/elastic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 5 + nat = 8 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Li 6.94 li_pbe_v1.4.uspp.F.UPF +Sc 44.955908 Sc_ONCV_PBE-1.0.oncvpsp.upf +Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF +Sn 118.71 Sn_pbe_v1.uspp.F.UPF +Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +5 5 4 0 0 0 + +CELL_PARAMETERS angstrom +4.56553800700000 0.00000000000000 -0.02282769003500 +0.00000000000000 4.56553800700000 0.00000000000000 +-0.03228719722500 0.00000000000000 6.45743944500000 + +ATOMIC_POSITIONS angstrom +Li -0.0161435986 0.0000000000 3.2287197223 +Li 2.2827690036 2.2827690036 -0.0114138450 +Sc 2.2745266884 0.0000000000 1.6370491892 +Sc -0.0240448821 2.2827690036 4.8089764104 +Cu 0.0000000000 0.0000000000 0.0000000000 +Sn 2.2585200246 0.0000000000 4.8383819563 +Sn -0.0080382182 2.2827690036 1.6076436433 +Rh 2.2666254050 2.2827690036 3.2173058773 + diff --git a/dft/3897/props/elastic/e4m.json b/dft/3897/props/elastic/e4m.json new file mode 100644 index 0000000000000000000000000000000000000000..3497b7fe98c2da85c3c2843af7afe4fdc7b60f1d --- /dev/null +++ b/dft/3897/props/elastic/e4m.json @@ -0,0 +1 @@ +[-0.0001827133654246909, -7.345260921595614e-05, -0.0008575592125962879, -0.0, -0.004868989833402692, -0.0] \ No newline at end of file diff --git a/dft/3897/props/elastic/e4m.out.gz b/dft/3897/props/elastic/e4m.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..178eee5f5206ffa785bc14fee199534e05815a56 --- /dev/null +++ b/dft/3897/props/elastic/e4m.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6581fbacdb803c5739971e3225821ec9cfaa38d470da1d04c1b2d009f542e64b +size 17257 diff --git a/dft/3897/props/elastic/e4p.in b/dft/3897/props/elastic/e4p.in new file mode 100644 index 0000000000000000000000000000000000000000..33aade400002fe8b20f80be18bff47b10864856b --- /dev/null +++ b/dft/3897/props/elastic/e4p.in @@ -0,0 +1,58 @@ +&CONTROL + calculation = 'relax' + nstep = 60 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/props/elastic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 5 + nat = 8 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Li 6.94 li_pbe_v1.4.uspp.F.UPF +Sc 44.955908 Sc_ONCV_PBE-1.0.oncvpsp.upf +Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF +Sn 118.71 Sn_pbe_v1.uspp.F.UPF +Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +5 5 4 0 0 0 + +CELL_PARAMETERS angstrom +4.56553800700000 0.00000000000000 0.02282769003500 +0.00000000000000 4.56553800700000 0.00000000000000 +0.03228719722500 0.00000000000000 6.45743944500000 + +ATOMIC_POSITIONS angstrom +Li 0.0161435986 0.0000000000 3.2287197223 +Li 2.2827690036 2.2827690036 0.0114138450 +Sc 2.2910113188 0.0000000000 1.6598768792 +Sc 0.0240448821 2.2827690036 4.8089764104 +Cu 0.0000000000 0.0000000000 0.0000000000 +Sn 2.3070179826 0.0000000000 4.8612096463 +Sn 0.0080382182 2.2827690036 1.6076436433 +Rh 2.2989126022 2.2827690036 3.2401335673 + diff --git a/dft/3897/props/elastic/e4p.json b/dft/3897/props/elastic/e4p.json new file mode 100644 index 0000000000000000000000000000000000000000..0ab1cbfcb95baf5f90c8597ede9d94e5f5ab9285 --- /dev/null +++ b/dft/3897/props/elastic/e4p.json @@ -0,0 +1 @@ +[-0.0001882223111158876, -7.896155490715285e-05, -0.0008621500006722851, -0.0, 0.004868989833402692, -0.0] \ No newline at end of file diff --git a/dft/3897/props/elastic/e4p.out.gz b/dft/3897/props/elastic/e4p.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..71631bc2d2c561defad99e3ee936f93c8fc47a0d --- /dev/null +++ b/dft/3897/props/elastic/e4p.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:4148ec76625f8564c309dec9a367604c6d273014bbffc1542a6b110eda806cfa +size 16783 diff --git 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0.00000000000000 +-0.02282769003500 4.56553800700000 0.00000000000000 +0.00000000000000 0.00000000000000 6.45743944500000 + +ATOMIC_POSITIONS angstrom +Li 0.0000000000 0.0000000000 3.2287197223 +Li 2.2713551586 2.2713551586 0.0000000000 +Sc 2.2827690036 -0.0114138450 1.6484630342 +Sc -0.0114138450 2.2827690036 4.8089764104 +Cu 0.0000000000 0.0000000000 0.0000000000 +Sn 2.2827690036 -0.0114138450 4.8497958013 +Sn -0.0114138450 2.2827690036 1.6076436433 +Rh 2.2713551586 2.2713551586 3.2287197223 + diff --git a/dft/3897/props/elastic/e5m.json b/dft/3897/props/elastic/e5m.json new file mode 100644 index 0000000000000000000000000000000000000000..31676a4c913d3a96c12275965c26a6dfcb0eab5b --- /dev/null +++ b/dft/3897/props/elastic/e5m.json @@ -0,0 +1 @@ +[1.1017891382393419e-05, 1.1017891382393419e-05, -0.0006647461134044031, -0.0, -0.0, -0.002053000427585974] \ No newline at end of file diff --git a/dft/3897/props/elastic/e5m.out.gz b/dft/3897/props/elastic/e5m.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..dbc11a8f39ff3fe1ca123c69c3d22fdf718c37d4 --- /dev/null +++ b/dft/3897/props/elastic/e5m.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:eedc11eaea5154fa68c4681750c68f8412830894f614234c8fa0f6d833a250ca +size 9403 diff --git a/dft/3897/props/elastic/e5p.in b/dft/3897/props/elastic/e5p.in new file mode 100644 index 0000000000000000000000000000000000000000..6189735a4fb179ecf9300500a445822991dbf866 --- /dev/null +++ b/dft/3897/props/elastic/e5p.in @@ -0,0 +1,58 @@ +&CONTROL + calculation = 'relax' + nstep = 60 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/props/elastic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 5 + nat = 8 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Li 6.94 li_pbe_v1.4.uspp.F.UPF +Sc 44.955908 Sc_ONCV_PBE-1.0.oncvpsp.upf +Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF +Sn 118.71 Sn_pbe_v1.uspp.F.UPF +Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +5 5 4 0 0 0 + +CELL_PARAMETERS angstrom +4.56553800700000 0.02282769003500 0.00000000000000 +0.02282769003500 4.56553800700000 0.00000000000000 +0.00000000000000 0.00000000000000 6.45743944500000 + +ATOMIC_POSITIONS angstrom +Li 0.0000000000 0.0000000000 3.2287197223 +Li 2.2941828486 2.2941828486 0.0000000000 +Sc 2.2827690036 0.0114138450 1.6484630342 +Sc 0.0114138450 2.2827690036 4.8089764104 +Cu 0.0000000000 0.0000000000 0.0000000000 +Sn 2.2827690036 0.0114138450 4.8497958013 +Sn 0.0114138450 2.2827690036 1.6076436433 +Rh 2.2941828486 2.2941828486 3.2287197223 + diff --git a/dft/3897/props/elastic/e5p.json b/dft/3897/props/elastic/e5p.json new file mode 100644 index 0000000000000000000000000000000000000000..87717d4ae00c479c8b4968981ae4cf3e45a5faf3 --- /dev/null +++ b/dft/3897/props/elastic/e5p.json @@ -0,0 +1 @@ +[-0.00029197412163342563, -0.00029197412163342563, -0.0009668199688050227, -0.0, -0.0, 0.002053000427585974] \ No newline at end of file diff --git a/dft/3897/props/elastic/e5p.out.gz b/dft/3897/props/elastic/e5p.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..f5777e5e96ee171b76d0905cd5bff62a042b1278 --- /dev/null +++ b/dft/3897/props/elastic/e5p.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5699896c458f9779c742e2dd535cd7d60af4223eaf0eff9c26d361f2812219df +size 9419 diff --git a/dft/3897/props/elastic/elastic.json b/dft/3897/props/elastic/elastic.json new file mode 100644 index 0000000000000000000000000000000000000000..3db01f7695cf1d2b13194ef20bee78a6402bdb3d --- /dev/null +++ b/dft/3897/props/elastic/elastic.json @@ -0,0 +1,61 @@ +{ + "C_GPa": [ + [ + 178.6, + 28.5, + 69.7, + 0.0, + -0.0, + -1.2 + ], + [ + 28.5, + 178.7, + 69.8, + 0.0, + -0.0, + -1.2 + ], + [ + 69.7, + 69.8, + 139.3, + 0.0, + -0.0, + -1.2 + ], + [ + 0.0, + 0.0, + 0.0, + 78.0, + 0.0, + 0.0 + ], + [ + -0.0, + -0.0, + -0.0, + 0.0, + 78.0, + 0.0 + ], + [ + -1.2, + -1.2, + -1.2, + 0.0, + 0.0, + 32.9 + ] + ], + "born_stable": true, + "bulk_modulus_GPa": 92.5, + "shear_modulus_GPa": 55.3, + "youngs_modulus_GPa": 138.2, + "poisson": 0.251, + "pugh_B_over_G": 1.67, + "ductile": false, + "vickers_hardness_GPa_chen": 8.4, + "hours": 1.9 +} \ No newline at end of file diff --git a/dft/3897/props/electronic/dos.in b/dft/3897/props/electronic/dos.in new file mode 100644 index 0000000000000000000000000000000000000000..7692c8b5183ded5fca99b068962a59005d98a3b4 --- /dev/null +++ b/dft/3897/props/electronic/dos.in @@ -0,0 +1,6 @@ +&dos + prefix='p' + outdir='/opt/dft/jobs/3897/props/electronic/tmp' + fildos='/opt/dft/jobs/3897/props/electronic/dos.dat' + DeltaE=0.01 +/ diff --git a/dft/3897/props/electronic/dos.out.gz b/dft/3897/props/electronic/dos.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..3bb2a069d276225e7a2a01cab571dee417519afd --- /dev/null +++ b/dft/3897/props/electronic/dos.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:aa360b39f256d9835c2cc64a6b2cc9a5cc38b75919434e620f09d386699d079c +size 881 diff --git a/dft/3897/props/electronic/electronic.json b/dft/3897/props/electronic/electronic.json new file mode 100644 index 0000000000000000000000000000000000000000..81ae4c6a963203f06877cb23d9349f33458bab3f --- /dev/null +++ b/dft/3897/props/electronic/electronic.json @@ -0,0 +1,11 @@ +{ + "natoms": 8, + "magnetic": null, + "magnetism_note": "not tested (no Fe/Co/Ni/Mn/Cr; treated as non-magnetic)", + "fermi_eV": 12.633152174188139, + "metal": false, + "pbe_gap_eV": 0.051, + "pbe_direct_gap_eV": 0.342, + "dos_at_EF_states_eV_atom": 0.0003, + "hours": 0.51 +} \ No newline at end of file diff --git a/dft/3897/props/electronic/nscf.in b/dft/3897/props/electronic/nscf.in new file mode 100644 index 0000000000000000000000000000000000000000..0a420c4887d6fb1aeda3439fcb0560e225392b6c --- /dev/null +++ b/dft/3897/props/electronic/nscf.in @@ -0,0 +1,56 @@ +&CONTROL + calculation = 'nscf' + tstress = .false. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/props/electronic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + nbnd = 63 + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'tetrahedra_opt' + ntyp = 5 + nat = 8 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Li 6.94 li_pbe_v1.4.uspp.F.UPF +Sc 44.955908 Sc_ONCV_PBE-1.0.oncvpsp.upf +Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF +Sn 118.71 Sn_pbe_v1.uspp.F.UPF +Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +12 12 9 0 0 0 + +CELL_PARAMETERS angstrom +4.56553800700000 0.00000000000000 0.00000000000000 +0.00000000000000 4.56553800700000 0.00000000000000 +0.00000000000000 0.00000000000000 6.45743944500000 + +ATOMIC_POSITIONS angstrom +Li 0.0000000000 0.0000000000 3.2287197223 +Li 2.2827690036 2.2827690036 0.0000000000 +Sc 2.2827690036 0.0000000000 1.6484630342 +Sc 0.0000000000 2.2827690036 4.8089764104 +Cu 0.0000000000 0.0000000000 0.0000000000 +Sn 2.2827690036 0.0000000000 4.8497958013 +Sn 0.0000000000 2.2827690036 1.6076436433 +Rh 2.2827690036 2.2827690036 3.2287197223 + diff --git a/dft/3897/props/electronic/nscf.out.gz b/dft/3897/props/electronic/nscf.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..f695468cf6166964e8baed91fcd5879309184ae5 --- /dev/null +++ b/dft/3897/props/electronic/nscf.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3b6ada3d1f1d3327ae1625eb3585eae80587625d1853a961db3477b484f637bc +size 3247 diff --git a/dft/3897/props/electronic/scf.in b/dft/3897/props/electronic/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..f50d3e37a9165d2d884f10b6b8d759f46a9b66fa --- /dev/null +++ b/dft/3897/props/electronic/scf.in @@ -0,0 +1,57 @@ +&CONTROL + calculation = 'scf' + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/props/electronic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 5 + nat = 8 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Li 6.94 li_pbe_v1.4.uspp.F.UPF +Sc 44.955908 Sc_ONCV_PBE-1.0.oncvpsp.upf +Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF +Sn 118.71 Sn_pbe_v1.uspp.F.UPF +Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +6 6 4 0 0 0 + +CELL_PARAMETERS angstrom +4.56553800700000 0.00000000000000 0.00000000000000 +0.00000000000000 4.56553800700000 0.00000000000000 +0.00000000000000 0.00000000000000 6.45743944500000 + +ATOMIC_POSITIONS angstrom +Li 0.0000000000 0.0000000000 3.2287197223 +Li 2.2827690036 2.2827690036 0.0000000000 +Sc 2.2827690036 0.0000000000 1.6484630342 +Sc 0.0000000000 2.2827690036 4.8089764104 +Cu 0.0000000000 0.0000000000 0.0000000000 +Sn 2.2827690036 0.0000000000 4.8497958013 +Sn 0.0000000000 2.2827690036 1.6076436433 +Rh 2.2827690036 2.2827690036 3.2287197223 + diff --git a/dft/3897/props/electronic/scf.out.gz b/dft/3897/props/electronic/scf.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..c82e7c03086f8e5ee9a6cf39160b0a98434aa6b3 --- /dev/null +++ b/dft/3897/props/electronic/scf.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:9a490ac47ad73ff5d513b0fa47f73ca49688205b8c75a85b04adc0953989c3e5 +size 9548 diff --git a/dft/3897/props/props.json b/dft/3897/props/props.json new file mode 100644 index 0000000000000000000000000000000000000000..08368195684f5dd875171b83ca88b1a5e323e14e --- /dev/null +++ b/dft/3897/props/props.json @@ -0,0 +1,76 @@ +{ + "formula": "Li2Sc2CuSn2Rh", + "e_hull_dft": -0.0129, + "electronic": { + "natoms": 8, + "magnetic": null, + "magnetism_note": "not tested (no Fe/Co/Ni/Mn/Cr; treated as non-magnetic)", + "fermi_eV": 12.633152174188139, + "metal": false, + "pbe_gap_eV": 0.051, + "pbe_direct_gap_eV": 0.342, + "dos_at_EF_states_eV_atom": 0.0003, + "hours": 0.51 + }, + "elastic": { + "C_GPa": [ + [ + 178.6, + 28.5, + 69.7, + 0.0, + -0.0, + -1.2 + ], + [ + 28.5, + 178.7, + 69.8, + 0.0, + -0.0, + -1.2 + ], + [ + 69.7, + 69.8, + 139.3, + 0.0, + -0.0, + -1.2 + ], + [ + 0.0, + 0.0, + 0.0, + 78.0, + 0.0, + 0.0 + ], + [ + -0.0, + -0.0, + -0.0, + 0.0, + 78.0, + 0.0 + ], + [ + -1.2, + -1.2, + -1.2, + 0.0, + 0.0, + 32.9 + ] + ], + "born_stable": true, + "bulk_modulus_GPa": 92.5, + "shear_modulus_GPa": 55.3, + "youngs_modulus_GPa": 138.2, + "poisson": 0.251, + "pugh_B_over_G": 1.67, + "ductile": false, + "vickers_hardness_GPa_chen": 8.4, + "hours": 1.9 + } +} \ No newline at end of file diff --git a/dft/3897/result.json b/dft/3897/result.json new file mode 100644 index 0000000000000000000000000000000000000000..dd9171714f785751343ccdc32961c164c2c75ccf --- /dev/null +++ b/dft/3897/result.json @@ -0,0 +1,15 @@ +{ + "lab_id": 3897, + "formula": "Li2Sc2CuSn2Rh", + "name": "Scandostannite", + "mace_e_hull": 0.011661619033366932, + "finished": 1794559296.1655726, + "vs": { + "LiScSnRh": 0.3, + "ScCuSn": 0.375, + "Li7Sn2": 0.225, + "ScRh": 0.1 + }, + "e_hull_dft": -0.0129, + "status": "pass" +} \ No newline at end of file diff --git a/dft/3897/runs/agm001191620/energy.json b/dft/3897/runs/agm001191620/energy.json new file mode 100644 index 0000000000000000000000000000000000000000..bd011d0db56b5f9e13667750c50415797a1aacab --- /dev/null +++ b/dft/3897/runs/agm001191620/energy.json @@ -0,0 +1,8 @@ +{ + "energy_eV": -4203.309700078295, + "natoms": 2, + "e_per_atom": -2101.6548500391473, + "vol_per_atom": 16.78977347379649, + "vol_change_pct": -0.11570782919948508, + "hours": 0.01 +} \ No newline at end of file diff --git a/dft/3897/runs/agm001191620/relax.in b/dft/3897/runs/agm001191620/relax.in new file mode 100644 index 0000000000000000000000000000000000000000..392585691264820c1f3980a7dfc9477657585fff --- /dev/null +++ b/dft/3897/runs/agm001191620/relax.in @@ -0,0 +1,52 @@ +&CONTROL + calculation = 'vc-relax' + nstep = 150 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/runs/agm001191620/tmp' + prefix = 'relax' + etot_conv_thr = 1e-05 + forc_conv_thr = 0.001 + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 40.0 + ecutrho = 160.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 2 + nat = 2 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-07 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL + press_conv_thr = 0.5 +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Sc 44.955908 Sc_ONCV_PBE-1.0.oncvpsp.upf +Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +5 5 5 0 0 0 + +CELL_PARAMETERS angstrom +3.22744769000000 0.00000000000000 0.00000000000000 +0.00000000000000 3.22744769000000 0.00000000000000 +0.00000000000000 0.00000000000000 3.22744769000000 + +ATOMIC_POSITIONS angstrom +Sc 1.6137238450 1.6137238450 1.6137238450 +Rh 0.0000000000 0.0000000000 0.0000000000 + diff --git a/dft/3897/runs/agm001191620/relax.out.gz b/dft/3897/runs/agm001191620/relax.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..cd5eec615cb91ca620916ae4207a37d19a6f5d2d --- /dev/null +++ b/dft/3897/runs/agm001191620/relax.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5d30718a619bc10df73ebb74765abd5717ac1f6f6b0c4bca5ba0db4b168be50b +size 7118 diff --git a/dft/3897/runs/agm001191620/relaxed.cif b/dft/3897/runs/agm001191620/relaxed.cif new file mode 100644 index 0000000000000000000000000000000000000000..8292db25c2e60d74292ecaf72a57b42a63bec9fd --- /dev/null +++ b/dft/3897/runs/agm001191620/relaxed.cif @@ -0,0 +1,27 @@ +data_image0 +_chemical_formula_structural ScRh +_chemical_formula_sum "Sc1 Rh1" +_cell_length_a 3.226202649 +_cell_length_b 3.226202649 +_cell_length_c 3.226202649 +_cell_angle_alpha 90.0 +_cell_angle_beta 90.0 +_cell_angle_gamma 90.0 + +_space_group_name_H-M_alt "P 1" +_space_group_IT_number 1 + +loop_ + _space_group_symop_operation_xyz + 'x, y, z' + +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Sc Sc1 1.0 0.5 0.5 0.5 1.0000 + Rh Rh1 1.0 0.0 0.0 0.0 1.0000 diff --git a/dft/3897/runs/agm001191620/scf.in b/dft/3897/runs/agm001191620/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..f1e38519538b0996ad60547754c20dce7de6cf60 --- /dev/null +++ b/dft/3897/runs/agm001191620/scf.in @@ -0,0 +1,49 @@ +&CONTROL + calculation = 'scf' + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/runs/agm001191620/tmp' + prefix = 'scf' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 40.0 + ecutrho = 160.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 2 + nat = 2 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL + press_conv_thr = 0.5 +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Sc 44.955908 Sc_ONCV_PBE-1.0.oncvpsp.upf +Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +8 8 8 0 0 0 + +CELL_PARAMETERS angstrom +3.22620264900000 0.00000000000000 0.00000000000000 +0.00000000000000 3.22620264900000 0.00000000000000 +0.00000000000000 0.00000000000000 3.22620264900000 + +ATOMIC_POSITIONS angstrom +Sc 1.6131013245 1.6131013245 1.6131013245 +Rh 0.0000000000 0.0000000000 0.0000000000 + diff --git a/dft/3897/runs/agm001191620/scf.out.gz b/dft/3897/runs/agm001191620/scf.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..3245ad5cb1f444295f283940b6eab63985625156 --- /dev/null +++ b/dft/3897/runs/agm001191620/scf.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:22b8b19c84a6edba4325ef644b6f2bcc128bf2b4b96d9aa752d526e0a3d0ed6a +size 6240 diff --git a/dft/3897/runs/agm001335457/energy.json b/dft/3897/runs/agm001335457/energy.json new file mode 100644 index 0000000000000000000000000000000000000000..1f6a99b4f8cf446db4c619ca7f8972747661b1b4 --- /dev/null +++ b/dft/3897/runs/agm001335457/energy.json @@ -0,0 +1,8 @@ +{ + "energy_eV": -6622.210304662112, + "natoms": 4, + "e_per_atom": -1655.552576165528, + "vol_per_atom": 17.00174538017702, + "vol_change_pct": 0.04691677317432141, + "hours": 0.06 +} \ No newline at end of file diff --git a/dft/3897/runs/agm001335457/relax.in b/dft/3897/runs/agm001335457/relax.in new file mode 100644 index 0000000000000000000000000000000000000000..3120caf5fc6b65da474e40843db7c88cab70bbb8 --- /dev/null +++ b/dft/3897/runs/agm001335457/relax.in @@ -0,0 +1,56 @@ +&CONTROL + calculation = 'vc-relax' + nstep = 150 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/runs/agm001335457/tmp' + prefix = 'relax' + etot_conv_thr = 1e-05 + forc_conv_thr = 0.001 + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 4 + nat = 4 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-07 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL + press_conv_thr = 0.5 +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Sc 44.955908 Sc_ONCV_PBE-1.0.oncvpsp.upf +Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf +Sn 118.71 Sn_pbe_v1.uspp.F.UPF +Li 6.94 li_pbe_v1.4.uspp.F.UPF + +K_POINTS automatic +5 5 5 0 0 0 + +CELL_PARAMETERS angstrom +4.58094344000000 0.00000000000000 0.00000000000000 +2.29047172069241 3.96721339193991 0.00000000000000 +2.29047171846205 1.32240445896115 3.74032464669918 + +ATOMIC_POSITIONS angstrom +Sc 0.0000000000 0.0000000000 0.0000000000 +Rh 6.8714151594 3.9672133882 2.8052434850 +Sn 4.5809434396 2.6448089255 1.8701623233 +Li 2.2904717198 1.3224044627 0.9350811617 + diff --git a/dft/3897/runs/agm001335457/relax.out.gz b/dft/3897/runs/agm001335457/relax.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..58eefbcd0662d0d2a30a41bf5d38b06828201b35 --- /dev/null +++ b/dft/3897/runs/agm001335457/relax.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:fb0d28199f666674e29966eb332187a2a295291f7c9670d8ba9262439d203210 +size 8660 diff --git a/dft/3897/runs/agm001335457/relaxed.cif b/dft/3897/runs/agm001335457/relaxed.cif new file mode 100644 index 0000000000000000000000000000000000000000..e2475f9c4f9f2ade8adebec4b249aea824ffd900 --- /dev/null +++ b/dft/3897/runs/agm001335457/relaxed.cif @@ -0,0 +1,29 @@ +data_image0 +_chemical_formula_structural ScRhSnLi +_chemical_formula_sum "Sc1 Rh1 Sn1 Li1" +_cell_length_a 4.58165986 +_cell_length_b 4.581659860275306 +_cell_length_c 4.581659581926546 +_cell_angle_alpha 59.9999980620301 +_cell_angle_beta 59.99999802118057 +_cell_angle_gamma 59.99999998754765 + +_space_group_name_H-M_alt "P 1" +_space_group_IT_number 1 + +loop_ + _space_group_symop_operation_xyz + 'x, y, z' + +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Sc Sc1 1.0 0.9999999870887005 0.9999999870887005 3.873389847912519e-08 1.0000 + Rh Rh1 1.0 0.7500000224618393 0.7500000222778841 0.7499999328639158 1.0000 + Sn Sn1 1.0 0.5000000401175008 0.5000000400200665 0.49999987978858423 1.0000 + Li Li1 1.0 0.2499999505695324 0.24999995048301163 0.25000014839974977 1.0000 diff --git a/dft/3897/runs/agm001335457/scf.in b/dft/3897/runs/agm001335457/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..e55b531b4529ed7e513a974831dbf7fe1f59616c --- /dev/null +++ b/dft/3897/runs/agm001335457/scf.in @@ -0,0 +1,53 @@ +&CONTROL + calculation = 'scf' + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/runs/agm001335457/tmp' + prefix = 'scf' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 4 + nat = 4 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL + press_conv_thr = 0.5 +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Sc 44.955908 Sc_ONCV_PBE-1.0.oncvpsp.upf +Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf +Sn 118.71 Sn_pbe_v1.uspp.F.UPF +Li 6.94 li_pbe_v1.4.uspp.F.UPF + +K_POINTS automatic +7 7 7 0 0 0 + +CELL_PARAMETERS angstrom +4.58165986000000 -0.00000000000000 0.00000000000000 +2.29082993100000 3.96783383000000 0.00000000000000 +2.29082992800000 1.32261127200000 3.74090927300000 + +ATOMIC_POSITIONS angstrom +Sc 0.0000000000 0.0000000000 0.0000001449 +Rh 6.8724897894 3.9678338261 2.8056817036 +Sn 4.5816598596 2.6452225508 1.8704541868 +Li 2.2908299298 1.3226112753 0.9352278734 + diff --git a/dft/3897/runs/agm001335457/scf.out.gz b/dft/3897/runs/agm001335457/scf.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..0ecd4258d32d8e9a0052a5c7887c90dff4f8e6b1 --- /dev/null +++ b/dft/3897/runs/agm001335457/scf.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:b0ed1f878728cbeff2af489edaed93f98c9b7d336378d068f30018fa323ca283 +size 6615 diff --git a/dft/3897/runs/agm002157163/energy.json b/dft/3897/runs/agm002157163/energy.json new file mode 100644 index 0000000000000000000000000000000000000000..8724280f723fccdd5ca8b0973817744e75567484 --- /dev/null +++ b/dft/3897/runs/agm002157163/energy.json @@ -0,0 +1,8 @@ +{ + "energy_eV": -5823.81900908674, + "natoms": 9, + "e_per_atom": -647.0910010096378, + "vol_per_atom": 17.68982937578867, + "vol_change_pct": 0.10539900112387368, + "hours": 0.15 +} \ No newline at end of file diff --git a/dft/3897/runs/agm002157163/relax.in b/dft/3897/runs/agm002157163/relax.in new file mode 100644 index 0000000000000000000000000000000000000000..f35dbbed5e38d533727c489af665b7a322a94b0e --- /dev/null +++ b/dft/3897/runs/agm002157163/relax.in @@ -0,0 +1,59 @@ +&CONTROL + calculation = 'vc-relax' + nstep = 150 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/runs/agm002157163/tmp' + prefix = 'relax' + etot_conv_thr = 1e-05 + forc_conv_thr = 0.001 + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 2 + nat = 9 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-07 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL + press_conv_thr = 0.5 +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Sn 118.71 Sn_pbe_v1.uspp.F.UPF +Li 6.94 li_pbe_v1.4.uspp.F.UPF + +K_POINTS automatic +4 4 2 0 0 0 + +CELL_PARAMETERS angstrom +4.67432141000000 0.00000000000000 0.00000000000000 +-2.33716070005434 4.04808108936888 0.00000000000000 +0.00000000000000 0.00000000000000 8.40506115000000 + +ATOMIC_POSITIONS angstrom +Sn 2.3371607300 1.3493603496 6.4123278116 +Sn -0.0000000201 2.6987207397 1.9927333384 +Li 0.0000000000 0.0000000000 0.0000000000 +Li 0.0000000000 0.0000000000 5.6842734299 +Li 0.0000000000 0.0000000000 2.7207877201 +Li 2.3371607300 1.3493603496 3.5492094584 +Li -0.0000000201 2.6987207397 4.8558516916 +Li 2.3371607300 1.3493603496 0.8668226136 +Li -0.0000000201 2.6987207397 7.5382385364 + diff --git a/dft/3897/runs/agm002157163/relax.out.gz b/dft/3897/runs/agm002157163/relax.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..677787fa1c93024f46055f194a9dd22b94f4fa48 --- /dev/null +++ b/dft/3897/runs/agm002157163/relax.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7a3a16c7783bc017a218c05310fe35a5570a3a7313e57b7e768f881adc99c5da +size 13078 diff --git a/dft/3897/runs/agm002157163/relaxed.cif b/dft/3897/runs/agm002157163/relaxed.cif new file mode 100644 index 0000000000000000000000000000000000000000..7b80a923838c46bcc52062c5a3886b1f35eea217 --- /dev/null +++ b/dft/3897/runs/agm002157163/relaxed.cif @@ -0,0 +1,34 @@ +data_image0 +_chemical_formula_structural Sn2Li7 +_chemical_formula_sum "Sn2 Li7" +_cell_length_a 4.671339961 +_cell_length_b 4.67133996140055 +_cell_length_c 8.424669785 +_cell_angle_alpha 90.0 +_cell_angle_beta 90.0 +_cell_angle_gamma 119.99999993343073 + +_space_group_name_H-M_alt "P 1" +_space_group_IT_number 1 + +loop_ + _space_group_symop_operation_xyz + 'x, y, z' + +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Sn Sn1 1.0 0.6666666700164627 0.3333333299715726 0.7624260274434008 1.0000 + Sn Sn2 1.0 0.33333333003208754 0.6666666699542709 0.23757397252098944 1.0000 + Li Li1 1.0 0.0 0.0 0.0 1.0000 + Li Li2 1.0 0.0 0.0 0.6763902976406095 1.0000 + Li Li3 1.0 0.0 0.0 0.32360970231191083 1.0000 + Li Li4 1.0 0.6666666700164627 0.3333333299715726 0.4226747725163212 1.0000 + Li Li5 1.0 0.33333333003208754 0.6666666699542709 0.577325227448069 1.0000 + Li Li6 1.0 0.6666666700164627 0.3333333299715726 0.10270476328230353 1.0000 + Li Li7 1.0 0.33333333003208754 0.6666666699542709 0.8972952366820867 1.0000 diff --git a/dft/3897/runs/agm002157163/scf.in b/dft/3897/runs/agm002157163/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..50f43ae808496aa4d9541d333481720d8991dbc1 --- /dev/null +++ b/dft/3897/runs/agm002157163/scf.in @@ -0,0 +1,56 @@ +&CONTROL + calculation = 'scf' + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/runs/agm002157163/tmp' + prefix = 'scf' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 2 + nat = 9 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL + press_conv_thr = 0.5 +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Sn 118.71 Sn_pbe_v1.uspp.F.UPF +Li 6.94 li_pbe_v1.4.uspp.F.UPF + +K_POINTS automatic +7 7 3 0 0 0 + +CELL_PARAMETERS angstrom +4.67133996100000 0.00000000000000 0.00000000000000 +-2.33566997600000 4.04549907900000 -0.00000000000000 +0.00000000000000 0.00000000000000 8.42466978500000 + +ATOMIC_POSITIONS angstrom +Sn 2.3356700055 1.3484996794 6.4231875167 +Sn -0.0000000201 2.6969993993 2.0014822680 +Li 0.0000000000 0.0000000000 0.0000000000 +Li 0.0000000000 0.0000000000 5.6983649034 +Li 0.0000000000 0.0000000000 2.7263048812 +Li 2.3356700055 1.3484996794 3.5608953849 +Li -0.0000000201 2.6969993993 4.8637743998 +Li 2.3356700055 1.3484996794 0.8652537160 +Li -0.0000000201 2.6969993993 7.5594160687 + diff --git a/dft/3897/runs/agm002157163/scf.out.gz b/dft/3897/runs/agm002157163/scf.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..ee9c8f2649225324b7a23fe922bc6662051127fd --- /dev/null +++ b/dft/3897/runs/agm002157163/scf.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:cf90e33dea7c75262be42c5ed4204d623b7c11e1fe59234aa41acd912139c6fa +size 6053 diff --git a/dft/3897/runs/agm002238815/energy.json b/dft/3897/runs/agm002238815/energy.json new file mode 100644 index 0000000000000000000000000000000000000000..0f97d5e1a04b766aeb13a34096fa624b841103af --- /dev/null +++ b/dft/3897/runs/agm002238815/energy.json @@ -0,0 +1,8 @@ +{ + "energy_eV": -17932.61059116769, + "natoms": 6, + "e_per_atom": -2988.7684318612814, + "vol_per_atom": 19.39875197137651, + "vol_change_pct": -0.045703686329268134, + "hours": 0.33 +} \ No newline at end of file diff --git a/dft/3897/runs/agm002238815/relax.in b/dft/3897/runs/agm002238815/relax.in new file mode 100644 index 0000000000000000000000000000000000000000..17ebd35dc52f4000a436578ea8ed46d86bbc45c6 --- /dev/null +++ b/dft/3897/runs/agm002238815/relax.in @@ -0,0 +1,57 @@ +&CONTROL + calculation = 'vc-relax' + nstep = 150 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/runs/agm002238815/tmp' + prefix = 'relax' + etot_conv_thr = 1e-05 + forc_conv_thr = 0.001 + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 3 + nat = 6 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-07 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL + press_conv_thr = 0.5 +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Sc 44.955908 Sc_ONCV_PBE-1.0.oncvpsp.upf +Sn 118.71 Sn_pbe_v1.uspp.F.UPF +Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF + +K_POINTS automatic +5 5 3 0 0 0 + +CELL_PARAMETERS angstrom +4.42054223000000 0.00000000000000 0.00000000000000 +-2.21027111099101 3.82830187199650 0.00000000000000 +0.00000000000000 0.00000000000000 6.88084627000000 + +ATOMIC_POSITIONS angstrom +Sc 0.0000000000 0.0000000000 0.1987390012 +Sc 0.0000000000 0.0000000000 3.6391621362 +Sn -0.0000000194 2.5522012608 5.4876760963 +Sn 2.2102711384 1.2761006112 2.0472529613 +Cu -0.0000000194 2.5522012608 1.3671472948 +Cu 2.2102711384 1.2761006112 4.8075704298 + diff --git a/dft/3897/runs/agm002238815/relax.out.gz b/dft/3897/runs/agm002238815/relax.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..87fc6287f6c95f7538e5c9865c8537fe546e7c42 --- /dev/null +++ b/dft/3897/runs/agm002238815/relax.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:5478f40fd0288451ecde88acb6fc47bd3d87e219483049462033f2b7731d9dfc +size 18584 diff --git a/dft/3897/runs/agm002238815/relaxed.cif b/dft/3897/runs/agm002238815/relaxed.cif new file mode 100644 index 0000000000000000000000000000000000000000..781a4a8de573c4ca010e4bc353ee8b1c4e592e95 --- /dev/null +++ b/dft/3897/runs/agm002238815/relaxed.cif @@ -0,0 +1,31 @@ +data_image0 +_chemical_formula_structural Sc2Sn2Cu2 +_chemical_formula_sum "Sc2 Sn2 Cu2" +_cell_length_a 4.422051863 +_cell_length_b 4.422051863665947 +_cell_length_c 6.873008022 +_cell_angle_alpha 90.0 +_cell_angle_beta 90.0 +_cell_angle_gamma 119.9999999426539 + +_space_group_name_H-M_alt "P 1" +_space_group_IT_number 1 + +loop_ + _space_group_symop_operation_xyz + 'x, y, z' + +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Sc Sc1 1.0 0.0 0.0 0.029144076503159946 1.0000 + Sc Sc2 1.0 0.0 0.0 0.52914407650316 1.0000 + Sn Sn1 1.0 0.33333333008540783 0.66666667000034 0.797166321552709 1.0000 + Sn Sn2 1.0 0.6666666700598336 0.3333333299735476 0.2971663215381593 1.0000 + Cu Cu1 1.0 0.33333333008540783 0.66666667000034 0.19879060197901804 1.0000 + Cu Cu2 1.0 0.6666666700598336 0.3333333299735476 0.6987906019790181 1.0000 diff --git a/dft/3897/runs/agm002238815/scf.in b/dft/3897/runs/agm002238815/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c098d353c5a3fe0af40a795b4c0296b9184f971f --- /dev/null +++ b/dft/3897/runs/agm002238815/scf.in @@ -0,0 +1,54 @@ +&CONTROL + calculation = 'scf' + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/runs/agm002238815/tmp' + prefix = 'scf' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 3 + nat = 6 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL + press_conv_thr = 0.5 +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Sc 44.955908 Sc_ONCV_PBE-1.0.oncvpsp.upf +Sn 118.71 Sn_pbe_v1.uspp.F.UPF +Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF + +K_POINTS automatic +7 7 4 0 0 0 + +CELL_PARAMETERS angstrom +4.42205186300000 -0.00000000000000 0.00000000000000 +-2.21102592800000 3.82960925300000 0.00000000000000 +0.00000000000000 0.00000000000000 6.87300802200000 + +ATOMIC_POSITIONS angstrom +Sc 0.0000000000 0.0000000000 0.2003074716 +Sc 0.0000000000 0.0000000000 3.6368114826 +Sn -0.0000000194 2.5530728481 5.4789305229 +Sn 2.2110259551 1.2765364048 2.0424265118 +Cu -0.0000000194 2.5530728481 1.3662894021 +Cu 2.2110259551 1.2765364048 4.8027934131 + diff --git a/dft/3897/runs/agm002238815/scf.out.gz b/dft/3897/runs/agm002238815/scf.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..fa898103d2e44d93a21a350f91f0059e069b975d --- /dev/null +++ b/dft/3897/runs/agm002238815/scf.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:52ed46e85c5bceb7ada6ef914f95ad381e8b7e9968e5e77a1192d11a022c2855 +size 8263 diff --git a/dft/3897/runs/candidate/energy.json b/dft/3897/runs/candidate/energy.json new file mode 100644 index 0000000000000000000000000000000000000000..a0c64eb867992b1499d4bcd726357a551155c17b --- /dev/null +++ b/dft/3897/runs/candidate/energy.json @@ -0,0 +1,8 @@ +{ + "energy_eV": -15785.822331606661, + "natoms": 8, + "e_per_atom": -1973.2277914508327, + "vol_per_atom": 16.82496165509258, + "vol_change_pct": 0.45873787652137565, + "hours": 0.63 +} \ No newline at end of file diff --git a/dft/3897/runs/candidate/relax.in b/dft/3897/runs/candidate/relax.in new file mode 100644 index 0000000000000000000000000000000000000000..01cc3121fa74e0de3d8865a23ee0e63b13349dc6 --- /dev/null +++ b/dft/3897/runs/candidate/relax.in @@ -0,0 +1,61 @@ +&CONTROL + calculation = 'vc-relax' + nstep = 150 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/runs/candidate/tmp' + prefix = 'relax' + etot_conv_thr = 1e-05 + forc_conv_thr = 0.001 + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 5 + nat = 8 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-07 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL + press_conv_thr = 0.5 +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Li 6.94 li_pbe_v1.4.uspp.F.UPF +Sc 44.955908 Sc_ONCV_PBE-1.0.oncvpsp.upf +Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF +Sn 118.71 Sn_pbe_v1.uspp.F.UPF +Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +4 4 3 0 0 0 + +CELL_PARAMETERS angstrom +4.56054647000000 0.00000000000000 0.00000000000000 +0.00000000000000 4.56054647000000 0.00000000000000 +0.00000000000000 0.00000000000000 6.44202761000000 + +ATOMIC_POSITIONS angstrom +Li 0.0000000000 0.0000000000 3.2210138050 +Li 2.2802732350 2.2802732350 0.0000000000 +Sc 2.2802732350 0.0000000000 1.6561480883 +Sc 0.0000000000 2.2802732350 4.7858795217 +Cu 0.0000000000 0.0000000000 0.0000000000 +Sn 2.2802732350 0.0000000000 4.8788766967 +Sn 0.0000000000 2.2802732350 1.5631509133 +Rh 2.2802732350 2.2802732350 3.2210138050 + diff --git a/dft/3897/runs/candidate/relax.out.gz b/dft/3897/runs/candidate/relax.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..5617ae36a6bb3fd0b509bfea7f0a695d9f85a0d6 --- /dev/null +++ b/dft/3897/runs/candidate/relax.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:6642d99ebbe88fed7a6f5c35ad27d4e934f2222446459a2cc3820b92b3c35127 +size 33208 diff --git a/dft/3897/runs/candidate/relaxed.cif b/dft/3897/runs/candidate/relaxed.cif new file mode 100644 index 0000000000000000000000000000000000000000..167a556974bbb382fb10cf4bfef7c6e6df08d018 --- /dev/null +++ b/dft/3897/runs/candidate/relaxed.cif @@ -0,0 +1,33 @@ +data_image0 +_chemical_formula_structural Li2Sc2CuSn2Rh +_chemical_formula_sum "Li2 Sc2 Cu1 Sn2 Rh1" +_cell_length_a 4.565538007 +_cell_length_b 4.565538007 +_cell_length_c 6.457439445 +_cell_angle_alpha 90.0 +_cell_angle_beta 90.0 +_cell_angle_gamma 90.0 + +_space_group_name_H-M_alt "P 1" +_space_group_IT_number 1 + +loop_ + _space_group_symop_operation_xyz + 'x, y, z' + +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Li Li1 1.0 0.0 0.0 0.499999999969028 1.0000 + Li Li2 1.0 0.5000000000219033 0.5000000000219033 0.0 1.0000 + Sc Sc1 1.0 0.5000000000219033 0.0 0.2552812222616204 1.0000 + Sc Sc2 1.0 0.0 0.5000000000219033 0.7447187776764355 1.0000 + Cu Cu1 1.0 0.0 0.0 0.0 1.0000 + Sn Sn1 1.0 0.5000000000219033 0.0 0.7510400744145113 1.0000 + Sn Sn2 1.0 0.0 0.5000000000219033 0.24895992552354473 1.0000 + Rh Rh1 1.0 0.5000000000219033 0.5000000000219033 0.499999999969028 1.0000 diff --git a/dft/3897/runs/candidate/scf.in b/dft/3897/runs/candidate/scf.in new file mode 100644 index 0000000000000000000000000000000000000000..c3f11e71843ef390d8a3c41a5343e98d1d7c8065 --- /dev/null +++ b/dft/3897/runs/candidate/scf.in @@ -0,0 +1,58 @@ +&CONTROL + calculation = 'scf' + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/3897/runs/candidate/tmp' + prefix = 'scf' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 60.0 + ecutrho = 480.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 5 + nat = 8 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL + press_conv_thr = 0.5 +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +Li 6.94 li_pbe_v1.4.uspp.F.UPF +Sc 44.955908 Sc_ONCV_PBE-1.0.oncvpsp.upf +Cu 63.546 Cu_pbe_v1.2.uspp.F.UPF +Sn 118.71 Sn_pbe_v1.uspp.F.UPF +Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +6 6 4 0 0 0 + +CELL_PARAMETERS angstrom +4.56553800700000 -0.00000000000000 0.00000000000000 +-0.00000000000000 4.56553800700000 0.00000000000000 +0.00000000000000 0.00000000000000 6.45743944500000 + +ATOMIC_POSITIONS angstrom +Li 0.0000000000 0.0000000000 3.2287197223 +Li 2.2827690036 2.2827690036 0.0000000000 +Sc 2.2827690036 0.0000000000 1.6484630342 +Sc 0.0000000000 2.2827690036 4.8089764104 +Cu 0.0000000000 0.0000000000 0.0000000000 +Sn 2.2827690036 0.0000000000 4.8497958013 +Sn 0.0000000000 2.2827690036 1.6076436433 +Rh 2.2827690036 2.2827690036 3.2287197223 + diff --git a/dft/3897/runs/candidate/scf.out.gz b/dft/3897/runs/candidate/scf.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..53431e33bcb0710ed4d08cbf54d79bcf3f1b4bdd --- /dev/null +++ b/dft/3897/runs/candidate/scf.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0b9dccc88f74c438e71a29fcfe69d7ee0af29772dcef6aed0b95f0ce0ed62cb7 +size 9588 diff --git a/dft/3914/candidate.cif b/dft/3914/candidate.cif new file mode 100644 index 0000000000000000000000000000000000000000..374388905600d8b21c3ecf56431e63683e54deb7 --- /dev/null +++ b/dft/3914/candidate.cif @@ -0,0 +1,34 @@ +# generated using pymatgen +data_Cs3RbAs4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.88929465 +_cell_length_b 4.17999362 +_cell_length_c 10.51744146 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 89.30744315 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cs3RbAs4 +_chemical_formula_sum 'Cs3 Rb1 As4' +_cell_volume 302.85082064 +_cell_formula_units_Z 1 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Cs Cs0 1 0.09129718 0.50000000 0.31550215 1.0 + Cs Cs1 1 0.40659092 0.50000000 0.81938764 1.0 + Cs Cs2 1 0.90684256 0.00000000 0.67970301 1.0 + Rb Rb3 1 0.59527896 0.00000000 0.18047881 1.0 + As As4 1 0.09381696 0.00000000 0.02678163 1.0 + As As5 1 0.40767069 0.00000000 0.52486528 1.0 + As As6 1 0.59693137 0.50000000 0.46124716 1.0 + As As7 1 0.89827137 0.50000000 0.97483431 1.0 diff --git a/dft/3914/comp/agm003219892.cif b/dft/3914/comp/agm003219892.cif new file mode 100644 index 0000000000000000000000000000000000000000..22d0f058a17ea618405d1b49670854964db8b16f --- /dev/null +++ b/dft/3914/comp/agm003219892.cif @@ -0,0 +1,42 @@ +# generated using pymatgen +data_RbAs +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.72768902 +_cell_length_b 7.07198903 +_cell_length_c 12.24370250 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural RbAs +_chemical_formula_sum 'Rb8 As8' +_cell_volume 582.53262774 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + As As0 1 0.16871975 0.18455170 0.10616974 1 + As As1 1 0.33128025 0.81544830 0.60616974 1 + As As2 1 0.83128025 0.68455170 0.39383026 1 + As As3 1 0.66871975 0.31544830 0.89383026 1 + As As4 1 0.40917444 0.42576201 0.03107259 1 + As As5 1 0.09082556 0.57423799 0.53107259 1 + As As6 1 0.59082556 0.92576201 0.46892741 1 + As As7 1 0.90917444 0.07423799 0.96892741 1 + Rb Rb8 1 0.09945831 0.10901887 0.41782627 1 + Rb Rb9 1 0.40054169 0.89098113 0.91782627 1 + Rb Rb10 1 0.90054169 0.60901887 0.08217373 1 + Rb Rb11 1 0.59945831 0.39098113 0.58217373 1 + Rb Rb12 1 0.66764189 0.14617868 0.21260213 1 + Rb Rb13 1 0.83235811 0.85382132 0.71260213 1 + Rb Rb14 1 0.33235811 0.64617868 0.28739787 1 + Rb Rb15 1 0.16764189 0.35382132 0.78739787 1 diff --git a/dft/3914/comp/agm004468642.cif b/dft/3914/comp/agm004468642.cif new file mode 100644 index 0000000000000000000000000000000000000000..ccc907d6eb95ecf522d3d219b80880e5066ad1f5 --- /dev/null +++ b/dft/3914/comp/agm004468642.cif @@ -0,0 +1,42 @@ +# generated using pymatgen +data_CsAs +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.85256074 +_cell_length_b 7.41956147 +_cell_length_c 12.86805254 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CsAs +_chemical_formula_sum 'Cs8 As8' +_cell_volume 654.25033915 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Cs Cs0 1 0.89841032 0.88889535 0.08090782 1 + Cs Cs1 1 0.39841032 0.61110465 0.91909218 1 + Cs Cs2 1 0.10158968 0.38889535 0.41909218 1 + Cs Cs3 1 0.60158968 0.11110465 0.58090782 1 + Cs Cs4 1 0.16666776 0.15021855 0.78565438 1 + Cs Cs5 1 0.66666776 0.34978145 0.21434562 1 + Cs Cs6 1 0.83333224 0.65021855 0.71434562 1 + Cs Cs7 1 0.33333224 0.84978145 0.28565438 1 + As As8 1 0.16620934 0.31125209 0.10013137 1 + As As9 1 0.66620934 0.18874791 0.89986863 1 + As As10 1 0.83379066 0.81125209 0.39986863 1 + As As11 1 0.33379066 0.68874791 0.60013137 1 + As As12 1 0.59371502 0.58413250 0.47155523 1 + As As13 1 0.09371502 0.91586750 0.52844477 1 + As As14 1 0.40628498 0.08413250 0.02844477 1 + As As15 1 0.90628498 0.41586750 0.97155523 1 diff --git a/dft/3914/competitors.json b/dft/3914/competitors.json new file mode 100644 index 0000000000000000000000000000000000000000..04dd0775541c33e432d5d1d2ee67ede7c2c391b6 --- /dev/null +++ b/dft/3914/competitors.json @@ -0,0 +1,18 @@ +{ + "formula": "Cs3RbAs4", + "nsites": 8, + "decomposition": [ + { + "id": "agm003219892", + "formula": "RbAs", + "frac": 0.25, + "nsites": 16 + }, + { + "id": "agm004468642", + "formula": "CsAs", + "frac": 0.75, + "nsites": 16 + } + ] +} \ No newline at end of file diff --git a/dft/3914/job.json b/dft/3914/job.json new file mode 100644 index 0000000000000000000000000000000000000000..e9321c6ba5e839f5aadb3b96379bce4c5dfd9d56 --- /dev/null +++ b/dft/3914/job.json @@ -0,0 +1,6 @@ +{ + "name": "Delta-caesarsenide", + "formula": "Cs3RbAs4", + "e_hull": 0.008195190883570014, + "queued": 1794559723.0277677 +} \ No newline at end of file diff --git a/dft/3914/novelty.json b/dft/3914/novelty.json new file mode 100644 index 0000000000000000000000000000000000000000..2abbe90e8618323931792f6d72c089479a860428 --- /dev/null +++ b/dft/3914/novelty.json @@ -0,0 +1,18 @@ +{ + "formula": "Cs3RbAs4", + "checked_at": "2026-11-13 08:41:36", + "databases": {}, + "literature": [], + "errors": [], + "unavailable": [ + "cmr/cmr: 404 Client Error: Not Found for url: https://www.optimade.org/v1/structures?filter=elements+HAS+ALL+", + "nmd/nmd: HTTP 500", + "mpdd/mpdd: HTTPConnectionPool(host='mpddoptimade.phaseslab.org', port=80): Read timed out. (read timeout=25)", + "matterverse/matterverse: HTTPSConnectionPool(host='optimade.matterverse.ai', port=443): Read timed out. (read timeout=25)", + "mpod/mpod: HTTPConnectionPool(host='mpod_optimade.cimav.edu.mx', port=80): Max retries exceeded with url: /v1/s", + "aflow/aflow: too many pages" + ], + "spellings_searched": 6, + "sources_checked": 31, + "verdict": "clean" +} \ No newline at end of file diff --git a/dft/42/novelty.json b/dft/42/novelty.json index 768886472b5eeb8862c0915d4ea5669e7ad1ccd9..f60c90155ebd8480f758a6dc5b0d47590cf8cd20 100644 --- a/dft/42/novelty.json +++ b/dft/42/novelty.json @@ -1,17 +1,17 @@ { "formula": "LaNd2(GeRh)4", - "checked_at": "2026-11-07 08:27:31", + "checked_at": "2026-11-13 07:47:11", "databases": {}, "literature": [], "errors": [], "unavailable": [ - "cmr/cmr: 404 Client Error: Not Found for url: https://www.optimade.org/v1/structures?filter=elements+HAS+ALL+", - "aflow/aflow: too many pages", - "mpod/mpod: HTTPConnectionPool(host='mpod_optimade.cimav.edu.mx', port=80): Max retries exceeded with url: /v1/s", + "cmr/cmr: HTTPSConnectionPool(host='cmr-optimade.fysik.dtu.dk', port=443): Max retries exceeded with url: /v1/", "mpdd/mpdd: HTTPConnectionPool(host='mpddoptimade.phaseslab.org', port=80): Read timed out. (read timeout=25)", - "matterverse/matterverse: HTTPSConnectionPool(host='optimade.matterverse.ai', port=443): Read timed out. (read timeout=25)" + "aflow/aflow: too many pages", + "matterverse/matterverse: HTTPSConnectionPool(host='optimade.matterverse.ai', port=443): Read timed out. (read timeout=25)", + "mpod/mpod: HTTPConnectionPool(host='mpod_optimade.cimav.edu.mx', port=80): Max retries exceeded with url: /v1/s" ], "spellings_searched": 24, "sources_checked": 32, "verdict": "clean" -} \ No newline at end of file +} diff --git a/dft/42/phonon/relax/relax.in b/dft/42/phonon/relax/relax.in new file mode 100644 index 0000000000000000000000000000000000000000..53722f0ab539aa5bc1923b501ccf92f4962157bb --- /dev/null +++ b/dft/42/phonon/relax/relax.in @@ -0,0 +1,73 @@ +&CONTROL + calculation = 'relax' + nstep = 200 + tstress = .false. + tprnfor = .true. + outdir = '/opt/dft/jobs/42/phonon/relax/tmp' + prefix = 'relax' + etot_conv_thr = 1e-07 + forc_conv_thr = 0.0001 + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 40.0 + ecutrho = 320.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 4 + nat = 22 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-10 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +La 138.90547 La.GGA-PBE-paw-v1.0.UPF +Nd 144.242 Nd.GGA-PBE-paw-v1.0.UPF +Ge 72.63 ge_pbe_v1.4.uspp.F.UPF +Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +7 6 1 0 0 0 + +CELL_PARAMETERS angstrom +4.04803812300000 0.00000000000000 0.00000000000000 +0.00000000000000 4.24925940800000 0.00000000000000 +0.00000000000000 0.00000000000000 25.38607389000001 + +ATOMIC_POSITIONS angstrom +La 0.0000000000 0.0000000000 0.0000000000 +Nd 2.0240190615 0.0000000000 9.0465362063 +Nd 0.0000000000 2.1246297040 3.6465007387 +Ge 2.0240190615 2.1246297040 1.2936719139 +Ge 0.0000000000 0.0000000000 11.3993650311 +Ge 2.0240190615 0.0000000000 5.0031710231 +Ge 0.0000000000 2.1246297040 7.6898659219 +Rh 2.0240190615 2.1246297040 6.3167570015 +Rh 0.0000000000 0.0000000000 6.3762799436 +Rh 2.0240190615 0.0000000000 2.5585365100 +Rh 0.0000000000 2.1246297040 10.1345004350 +La 2.0240190615 2.1246297040 12.6930369450 +Nd 0.0000000000 2.1246297040 21.7395731513 +Nd 2.0240190615 0.0000000000 16.3395376837 +Ge 0.0000000000 0.0000000000 13.9867088589 +Ge 2.0240190615 2.1246297040 24.0924019761 +Ge 0.0000000000 2.1246297040 17.6962079681 +Ge 2.0240190615 0.0000000000 20.3829028669 +Rh 0.0000000000 0.0000000000 19.0097939465 +Rh 2.0240190615 2.1246297040 19.0693168886 +Rh 0.0000000000 2.1246297040 15.2515734550 +Rh 2.0240190615 0.0000000000 22.8275373800 + diff --git a/dft/42/phonon/relax/relax.out.gz b/dft/42/phonon/relax/relax.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..83c8e0effe76ff21a05572ca3d64f12eb6a6e685 --- /dev/null +++ b/dft/42/phonon/relax/relax.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:941520fe0be138ea2e4edf2f55400fde935330b1f249913d475367388a0ec02f +size 45625 diff --git a/dft/42/props/elastic/e4m.json b/dft/42/props/elastic/e4m.json new file mode 100644 index 0000000000000000000000000000000000000000..b3e4a9738fe5b69aafb11b33742db3f91777581e --- /dev/null +++ b/dft/42/props/elastic/e4m.json @@ -0,0 +1 @@ +[0.00026626570840784103, -0.000579357455190854, 0.00028279254548143116, -0.0, -0.002307330086996222, -0.0] \ No newline at end of file diff --git a/dft/42/props/elastic/e4m.out.gz b/dft/42/props/elastic/e4m.out.gz index 863793ba3448f03fbc35145562ac62f80638a6b6..5ea83356349587c6d3492e10e0df69d7e1a8e968 100644 --- a/dft/42/props/elastic/e4m.out.gz +++ b/dft/42/props/elastic/e4m.out.gz @@ -1,3 +1,3 @@ version https://git-lfs.github.com/spec/v1 -oid sha256:b1b8f770c689ae76f09485fa3ef7811ff5cffaee9dfc05d9c1ff4aaae0667a56 -size 56742 +oid sha256:5e099de620c2d9bdcfe2f97dadb77c4965bf14b056b851bf24cf7a7424f34bf9 +size 65763 diff --git a/dft/42/props/elastic/e5m.in b/dft/42/props/elastic/e5m.in new file mode 100644 index 0000000000000000000000000000000000000000..954d3f6bee68fd0113c405d64b4f9224b566531c --- /dev/null +++ b/dft/42/props/elastic/e5m.in @@ -0,0 +1,71 @@ +&CONTROL + calculation = 'relax' + nstep = 60 + tstress = .true. + tprnfor = .true. + outdir = '/opt/dft/jobs/42/props/elastic/tmp' + prefix = 'p' + disk_io = 'low' + pseudo_dir = '/opt/dft/sssp' +/ +&SYSTEM + ecutwfc = 40.0 + ecutrho = 320.0 + occupations = 'smearing' + degauss = 0.01 + smearing = 'mv' + ntyp = 4 + nat = 22 + ibrav = 0 +/ +&ELECTRONS + electron_maxstep = 200 + conv_thr = 1e-08 + mixing_beta = 0.3 +/ +&IONS +/ +&CELL +/ +&FCP +/ +&RISM +/ +ATOMIC_SPECIES +La 138.90547 La.GGA-PBE-paw-v1.0.UPF +Nd 144.242 Nd.GGA-PBE-paw-v1.0.UPF +Ge 72.63 ge_pbe_v1.4.uspp.F.UPF +Rh 102.9055 Rh_ONCV_PBE-1.0.oncvpsp.upf + +K_POINTS automatic +6 5 1 0 0 0 + +CELL_PARAMETERS angstrom +4.04803812300000 -0.02024019061500 0.00000000000000 +-0.02124629704000 4.24925940800000 0.00000000000000 +0.00000000000000 0.00000000000000 25.38607389000000 + +ATOMIC_POSITIONS angstrom +La 2.0133959129 2.1145096089 12.6930369450 +La 0.0000000000 0.0000000000 0.0000000000 +Nd 2.0240190614 -0.0101200953 9.0465206488 +Nd -0.0106231485 2.1246297042 21.7395887088 +Nd -0.0106231485 2.1246297042 3.6464851811 +Nd 2.0240190614 -0.0101200953 16.3395532411 +Ge 2.0133959129 2.1145096089 1.2936634741 +Ge 0.0000000000 0.0000000000 13.9867172987 +Ge 0.0000000000 0.0000000000 11.3993565912 +Ge 2.0133959129 2.1145096089 24.0924104159 +Ge 2.0240190614 -0.0101200953 5.0031336681 +Ge -0.0106231485 2.1246297042 17.6962453231 +Ge -0.0106231485 2.1246297042 7.6898285669 +Ge 2.0240190614 -0.0101200953 20.3829402219 +Rh 2.0133959129 2.1145096089 6.3167042598 +Rh 0.0000000000 0.0000000000 19.0098466881 +Rh 0.0000000000 0.0000000000 6.3762272019 +Rh 2.0133959129 2.1145096089 19.0693696301 +Rh 2.0240190614 -0.0101200953 2.5584997715 +Rh -0.0106231485 2.1246297042 15.2516101935 +Rh -0.0106231485 2.1246297042 10.1344636964 +Rh 2.0240190614 -0.0101200953 22.8275741185 + diff --git a/dft/42/props/elastic/e5m.json b/dft/42/props/elastic/e5m.json new file mode 100644 index 0000000000000000000000000000000000000000..cf3a4ba07429796be0decf410fb841bc5606d020 --- /dev/null +++ b/dft/42/props/elastic/e5m.json 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end of file diff --git a/dft/42/props/elastic/e5p.out.gz b/dft/42/props/elastic/e5p.out.gz new file mode 100644 index 0000000000000000000000000000000000000000..051c5ece580ad5fdf0dbef1e5e62df63d0973d50 --- /dev/null +++ b/dft/42/props/elastic/e5p.out.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:7fd80757bf8f42f9fc91a6cb8df4740de98e9659117892ea9d2ea5700507018f +size 58646 diff --git a/dft/42/props/elastic/elastic.json b/dft/42/props/elastic/elastic.json new file mode 100644 index 0000000000000000000000000000000000000000..424fe4c9914a9166c3fceb1a011a5f1cf3b5b1b5 --- /dev/null +++ b/dft/42/props/elastic/elastic.json @@ -0,0 +1,61 @@ +{ + "C_GPa": [ + [ + 120.7, + 87.2, + 76.9, + 0.0, + 0.0, + 0.0 + ], + [ + 87.2, + 176.5, + 109.6, + 0.0, + 0.0, + 0.0 + ], + [ + 76.9, + 109.6, + 178.5, + 0.0, + 0.0, + 0.0 + ], + [ + 0.0, + 0.0, + 0.0, + 16.9, + 0.0, + 0.0 + ], + [ + 0.0, + 0.0, + 0.0, + 0.0, + 37.0, + 0.0 + ], + [ + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 55.4 + ] + ], + "born_stable": true, + "bulk_modulus_GPa": 109.6, + "shear_modulus_GPa": 32.7, + "youngs_modulus_GPa": 89.1, + "poisson": 0.364, + "pugh_B_over_G": 3.36, + "ductile": true, + "vickers_hardness_GPa_chen": 0.7, + "hours": 94.39 +} \ No newline at end of file diff --git a/dft/42/props/props.json b/dft/42/props/props.json new file mode 100644 index 0000000000000000000000000000000000000000..aa887fd4fbf775ab7dc04a2163f59141747a1a34 --- /dev/null +++ b/dft/42/props/props.json @@ -0,0 +1,75 @@ +{ + "formula": "LaNd2(GeRh)4", + "e_hull_dft": 0.0173, + "electronic": { + "natoms": 22, + "magnetic": null, + "magnetism_note": "not tested (no Fe/Co/Ni/Mn/Cr; treated as non-magnetic)", + "fermi_eV": 15.041569268247196, + "metal": true, + "pbe_gap_eV": 0.0, + "dos_at_EF_states_eV_atom": 4.4072, + "hours": 12.32 + }, + "elastic": { + "C_GPa": [ + [ + 120.7, + 87.2, + 76.9, + 0.0, + 0.0, + 0.0 + ], + [ + 87.2, + 176.5, + 109.6, + 0.0, + 0.0, + 0.0 + ], + [ + 76.9, + 109.6, + 178.5, + 0.0, + 0.0, + 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