Composition stringlengths 1 25 ⌀ | Is Stable int64 0 1 | Total Magnetization float64 0 320 ⌀ | Band Structure stringlengths 725 35.6k ⌀ | Elements stringlengths 11 105 | Density float64 0.02 26.6 | Energy Above Hull float64 0 9.7 ⌀ | Formation Energy per Atom float64 -11.86 9.04 ⌀ | Is Magnetic bool 2
classes | Num unique magnetic sites float64 0 160 ⌀ | N sites int64 1 444 | Num magnetic sites float64 0 160 ⌀ | E Total float64 1.16 127k ⌀ | Types of Magnetic Species stringlengths 2 60 ⌀ | Structure stringlengths 274 22.5k | Symmetry stringclasses 332
values | Volume float64 5.61 20.1k |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
O2 | 0 | 0.001453 | null | [Element O] | 1.227104 | 1.309826 | 1.309826 | false | 0 | 1 | 0 | null | [] | Full Formula (O1)
Reduced Formula: O2
abc : 1.520366 3.095662 4.714386
angles: 77.359901 90.000000 90.000000
pbc : True True True
Sites (1)
# SP a b c magmom
--- ---- --- --- --- --------
0 O 0.5 0 0.5 0.001 | crystal_system=<CrystalSystem.mono: 'Monoclinic'> symbol='P2/m' number=10 point_group='2/m' symprec=0.1 version='2.0.2' | 21.650678 |
W | 0 | 0.000368 | null | [Element W] | 16.878957 | 1.181117 | 1.181117 | false | 0 | 25 | 0 | null | [] | Full Formula (W25)
Reduced Formula: W
abc : 2.633443 9.398905 20.175375
angles: 115.117101 90.000000 90.000000
pbc : True True True
Sites (25)
# SP a b c magmom
--- ---- --- -------- -------- --------
0 W 0.5 0.5 0 0
1 W 0.... | crystal_system=<CrystalSystem.mono: 'Monoclinic'> symbol='P2/m' number=10 point_group='2/m' symprec=0.1 version='2.0.2' | 452.151027 |
C | 0 | 0 | setyawan_curtarolo=BandStructureSummaryData(task_id=MPID(mp-1630275), band_gap=0.0, cbm=None, vbm=None, efermi=2.09350065, is_gap_direct=False, is_metal=True, magnetic_ordering='NM', nbands=64.0, equivalent_labels={'setyawan_curtarolo': {'latimer_munro': {'\\Gamma': 'Γ', 'A': 'd', 'C': 'f', 'D': 'e', 'E': 'g', 'H': 'o_... | [Element C] | 1.377342 | 1.002409 | 1.002409 | false | 0 | 8 | 0 | null | [] | Full Formula (C8)
Reduced Formula: C
abc : 5.089142 3.486413 7.231089
angles: 95.325271 110.603156 74.707646
pbc : True True True
Sites (8)
# SP a b c magmom
--- ---- -------- -------- ---- --------
0 C 0.980309 0.176985 -0 0
1 C 0... | crystal_system=<CrystalSystem.mono: 'Monoclinic'> symbol='P2/m' number=10 point_group='2/m' symprec=0.1 version='2.0.2' | 115.841849 |
Cu | 0 | 0.1109 | null | [Element Cu] | 0.187398 | 1.982934 | 1.982934 | true | 1 | 1 | 1 | null | [Element Cu] | Full Formula (Cu1)
Reduced Formula: Cu
abc : 2.238212 11.570254 22.223742
angles: 101.934242 90.000000 90.000000
pbc : True True True
Sites (1)
# SP a b c magmom
--- ---- --- ------ ------ --------
0 Cu 0.5 0.9344 0.7219 -0.103 | crystal_system=<CrystalSystem.mono: 'Monoclinic'> symbol='P2/m' number=10 point_group='2/m' symprec=0.1 version='2.0.2' | 563.081622 |
W | 0 | 0 | setyawan_curtarolo=BandStructureSummaryData(task_id=MPID(mp-1584057), band_gap=0.0, cbm=None, vbm=None, efermi=5.90798702, is_gap_direct=False, is_metal=True, magnetic_ordering='NM', nbands=288.0, equivalent_labels={'setyawan_curtarolo': {'latimer_munro': {'\\Gamma': 'Γ', 'A': 'd', 'H_1': 'o_{2}', 'H_2': 'o_{1}', 'M_1'... | [Element W] | 17.420768 | 1.198139 | 1.198139 | false | 0 | 20 | 0 | null | [] | Full Formula (W20)
Reduced Formula: W
abc : 9.239276 2.599867 14.813294
angles: 90.000000 99.955278 90.000000
pbc : True True True
Sites (20)
# SP a b c magmom
--- ---- -------- --- -------- --------
0 W 0.355981 0.5 0.976644 -0
1 W 0.... | crystal_system=<CrystalSystem.mono: 'Monoclinic'> symbol='P2/m' number=10 point_group='2/m' symprec=0.1 version='2.0.2' | 350.470784 |
U | 0 | 0.000103 | setyawan_curtarolo=BandStructureSummaryData(task_id=MPID(mp-929601), band_gap=0.0, cbm=None, vbm=None, efermi=14.57355388, is_gap_direct=False, is_metal=True, magnetic_ordering='NM', nbands=380.0, equivalent_labels={'setyawan_curtarolo': {'latimer_munro': {'\\Gamma': 'Γ', 'A': 'g', 'M': 'd', 'R': 'e', 'X': 'a', 'Z': 'c... | [Element U] | 20.558779 | 0.089671 | 0.089671 | false | 0 | 30 | 0 | null | [] | Full Formula (U30)
Reduced Formula: U
abc : 5.591380 10.156448 10.156448
angles: 90.000000 90.000000 90.000000
pbc : True True True
Sites (30)
# SP a b c magmom
--- ---- --------- --------- -------- --------
0 U 0.732344 -0 0 ... | crystal_system=<CrystalSystem.tet: 'Tetragonal'> symbol='P4_2nm' number=102 point_group='4mm' symprec=0.1 version='2.0.2' | 576.7701 |
Bi | 0 | 0.000007 | setyawan_curtarolo=BandStructureSummaryData(task_id=MPID(mp-1590509), band_gap=0.0, cbm=None, vbm=None, efermi=5.22748504, is_gap_direct=False, is_metal=True, magnetic_ordering='NM', nbands=64.0, equivalent_labels={'setyawan_curtarolo': {'latimer_munro': {'\\Gamma': 'Γ', 'A': 'd', 'C': 'f_{3}', 'D': 'e', 'E': 'g_{1}', ... | [Element Bi] | 9.786646 | 0.00855 | 0.00855 | false | 0 | 4 | 0 | null | [] | Full Formula (Bi4)
Reduced Formula: Bi
abc : 4.610810 4.732006 6.501429
angles: 89.125393 90.000000 90.000000
pbc : True True True
Sites (4)
# SP a b c magmom
--- ---- ---- -------- -------- --------
0 Bi 0.25 0.840253 0.759398 -0
1 Bi ... | crystal_system=<CrystalSystem.mono: 'Monoclinic'> symbol='P2_1/m' number=11 point_group='2/m' symprec=0.1 version='2.0.2' | 141.834136 |
Bi | 0 | 0.000171 | null | [Element Bi] | 9.8959 | 0.036314 | 0.036314 | false | 0 | 4 | 0 | null | [] | Full Formula (Bi4)
Reduced Formula: Bi
abc : 4.577571 4.613294 6.812139
angles: 77.175910 90.000000 90.000000
pbc : True True True
Sites (4)
# SP a b c magmom
--- ---- ---- -------- -------- --------
0 Bi 0.25 0.855686 0.214821 0
1 Bi 0.7... | crystal_system=<CrystalSystem.mono: 'Monoclinic'> symbol='P2_1/m' number=11 point_group='2/m' symprec=0.1 version='2.0.2' | 140.26824 |
Bi | 0 | 0.000025 | setyawan_curtarolo=BandStructureSummaryData(task_id=MPID(mp-1594474), band_gap=0.0, cbm=None, vbm=None, efermi=5.31330066, is_gap_direct=False, is_metal=True, magnetic_ordering='NM', nbands=96.0, equivalent_labels={'setyawan_curtarolo': {'latimer_munro': {'\\Gamma': 'Γ', 'A': 'd', 'H_1': 'f_{2}', 'H_2': 'f_{3}', 'M_1':... | [Element Bi] | 9.911369 | 0.012841 | 0.012841 | false | 0 | 4 | 0 | null | [] | Full Formula (Bi4)
Reduced Formula: Bi
abc : 4.658632 4.656154 6.456745
angles: 89.473271 90.000000 90.000000
pbc : True True True
Sites (4)
# SP a b c magmom
--- ---- ---- -------- -------- --------
0 Bi 0.25 0.173683 0.236153 -0
1 Bi ... | crystal_system=<CrystalSystem.mono: 'Monoclinic'> symbol='P2_1/m' number=11 point_group='2/m' symprec=0.1 version='2.0.2' | 140.049323 |
Pu | 0 | 1.857046 | setyawan_curtarolo=BandStructureSummaryData(task_id=MPID(mp-1597225), band_gap=0.0, cbm=None, vbm=None, efermi=16.88524348, is_gap_direct=False, is_metal=True, magnetic_ordering='NM', nbands=192.0, equivalent_labels={'setyawan_curtarolo': {'latimer_munro': {'\\Gamma': 'Γ', 'A': 'd', 'C': 'f', 'E': 'g', 'H': 'o_{2}', 'H... | [Element Pu] | 24.278558 | 0.008192 | 0.008192 | true | 8 | 16 | 16 | null | [Element Pu] | Full Formula (Pu16)
Reduced Formula: Pu
abc : 4.393554 5.823734 10.690202
angles: 102.529086 90.000000 90.000000
pbc : True True True
Sites (16)
# SP a b c magmom
--- ---- ---- -------- -------- --------
0 Pu 0.75 0.352733 0.538339 -1.735
1 Pu ... | crystal_system=<CrystalSystem.mono: 'Monoclinic'> symbol='P2_1/m' number=11 point_group='2/m' symprec=0.1 version='2.0.2' | 267.015215 |
Sb | 0 | 0.000352 | setyawan_curtarolo=BandStructureSummaryData(task_id=MPID(mp-1611436), band_gap=0.0, cbm=None, vbm=None, efermi=6.78821116, is_gap_direct=False, is_metal=True, magnetic_ordering='NM', nbands=64.0, equivalent_labels={'setyawan_curtarolo': {'latimer_munro': {'\\Gamma': 'Γ', 'A': 'd', 'C': 'f_{3}', 'D': 'e', 'E': 'g_{1}', ... | [Element Sb] | 6.676662 | 0.058885 | 0.058885 | false | 0 | 2 | 0 | null | [] | Full Formula (Sb2)
Reduced Formula: Sb
abc : 4.343764 3.164641 4.407739
angles: 88.340432 90.000000 90.000000
pbc : True True True
Sites (2)
# SP a b c magmom
--- ---- ---- -------- -------- --------
0 Sb 0.75 0.043352 0.763535 0
1 Sb ... | crystal_system=<CrystalSystem.mono: 'Monoclinic'> symbol='P2_1/m' number=11 point_group='2/m' symprec=0.1 version='2.0.2' | 60.565363 |
C | 0 | 0 | null | [Element C] | 1.672315 | 0.177572 | 0.177572 | false | 0 | 20 | 0 | null | [] | Full Formula (C20)
Reduced Formula: C
abc : 10.665468 10.491410 2.463788
angles: 90.000000 90.000000 120.095401
pbc : True True True
Sites (20)
# SP a b c magmom
--- ---- -------- -------- ---- --------
0 C 0.874826 0.681127 0.25 -0
1 C ... | crystal_system=<CrystalSystem.mono: 'Monoclinic'> symbol='P2_1/m' number=11 point_group='2/m' symprec=0.1 version='2.0.2' | 238.522553 |
Sb | 0 | 0.000296 | setyawan_curtarolo=BandStructureSummaryData(task_id=MPID(mp-1612722), band_gap=0.0, cbm=None, vbm=None, efermi=6.92133531, is_gap_direct=False, is_metal=True, magnetic_ordering='NM', nbands=64.0, equivalent_labels={'setyawan_curtarolo': {'latimer_munro': {'\\Gamma': 'Γ', 'A': 'd', 'H_1': 'f_{1}', 'H_2': 'f', 'M_1': 'g_... | [Element Sb] | 6.761198 | 0.050482 | 0.050482 | false | 0 | 2 | 0 | null | [] | Full Formula (Sb2)
Reduced Formula: Sb
abc : 4.347518 3.122402 4.406024
angles: 89.493944 90.000000 90.000000
pbc : True True True
Sites (2)
# SP a b c magmom
--- ---- ---- -------- -------- --------
0 Sb 0.75 0.011389 0.758834 0
1 Sb ... | crystal_system=<CrystalSystem.mono: 'Monoclinic'> symbol='P2_1/m' number=11 point_group='2/m' symprec=0.1 version='2.0.2' | 59.808114 |
Sb | 0 | 0.000825 | setyawan_curtarolo=BandStructureSummaryData(task_id=MPID(mp-1590441), band_gap=0.0, cbm=None, vbm=None, efermi=6.24379047, is_gap_direct=False, is_metal=True, magnetic_ordering='NM', nbands=64.0, equivalent_labels={'setyawan_curtarolo': {'latimer_munro': {'\\Gamma': 'Γ', 'A': 'd', 'H_1': 'o_{1}', 'H_2': 'o_{2}', 'M_1':... | [Element Sb] | 6.348218 | 0.120895 | 0.120895 | false | 0 | 4 | 0 | null | [] | Full Formula (Sb4)
Reduced Formula: Sb
abc : 4.421100 4.527700 6.499900
angles: 78.278197 90.000000 90.000000
pbc : True True True
Sites (4)
# SP a b c magmom
--- ---- ---- -------- -------- --------
0 Sb 0.75 0.66007 0.68367 0
1 Sb ... | crystal_system=<CrystalSystem.mono: 'Monoclinic'> symbol='P2_1/m' number=11 point_group='2/m' symprec=0.1 version='2.0.2' | 127.397792 |
Si | 0 | 0.000113 | setyawan_curtarolo=BandStructureSummaryData(task_id=MPID(mp-1049050), band_gap=0.0, cbm=None, vbm=None, efermi=6.02205935, is_gap_direct=False, is_metal=True, magnetic_ordering='NM', nbands=32.0, equivalent_labels={'setyawan_curtarolo': {'latimer_munro': {'\\Gamma': 'Γ', 'L': 'n', 'M': 'c', 'X': 'b', 'Y': 'a', 'N': 'N'... | [Element Si] | 2.344581 | 0.447035 | 0.447035 | false | 0 | 8 | 0 | null | [] | Full Formula (Si8)
Reduced Formula: Si
abc : 4.934894 5.391741 7.137200
angles: 92.412097 109.810783 114.308232
pbc : True True True
Sites (8)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Si 0.712803 0.047647 0.840919 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 159.131429 |
Ti | 0 | 1.991099 | null | [Element Ti] | 4.50926 | 0.183287 | 0.183287 | false | 0 | 100 | 0 | null | [] | Full Formula (Ti100)
Reduced Formula: Ti
abc : 12.499904 11.457055 12.339469
angles: 93.003273 87.912872 88.327142
pbc : True True True
Sites (100)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Ti 0.990819 0.965536 0.72859 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,762.706722 |
C | 0 | 2.00086 | null | [Element C] | 1.769793 | 0.934597 | 0.934597 | true | 100 | 100 | 1 | null | [Element C] | Full Formula (C100)
Reduced Formula: C
abc : 10.248405 10.903261 10.123385
angles: 85.145944 89.946321 91.110633
pbc : True True True
Sites (100)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 C 0.880695 0.106943 0.226036 0.... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,126.924923 |
Zn | 0 | 0 | null | [Element Zn] | 6.690726 | 0.052316 | 0.052316 | false | 0 | 100 | 0 | null | [] | Full Formula (Zn100)
Reduced Formula: Zn
abc : 11.865162 11.747384 11.715596
angles: 86.916268 90.024472 84.602529
pbc : True True True
Sites (100)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Zn 0.812849 0.710133 0.569504 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,623.354531 |
Si | 0 | 0 | null | [Element Si] | 2.427656 | 0.316752 | 0.316752 | false | 0 | 100 | 0 | null | [] | Full Formula (Si100)
Reduced Formula: Si
abc : 11.692874 13.418674 12.674171
angles: 97.644556 80.601185 82.557128
pbc : True True True
Sites (100)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Si 0.896174 0.567279 0.240389 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,921.073773 |
Ti | 0 | 0.004425 | null | [Element Ti] | 4.519681 | 0.169614 | 0.169614 | false | 0 | 100 | 0 | null | [] | Full Formula (Ti100)
Reduced Formula: Ti
abc : 11.904561 12.437106 11.910400
angles: 86.364241 90.818933 88.065258
pbc : True True True
Sites (100)
# SP a b c magmom
--- ---- --------- -------- -------- --------
0 Ti 0.086608 0.126241 0.660658 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,758.642329 |
Si | 0 | 0.002075 | null | [Element Si] | 2.142907 | 1.959623 | 1.959623 | false | 0 | 8 | 0 | null | [] | Full Formula (Si8)
Reduced Formula: Si
abc : 3.974623 5.455137 9.014502
angles: 106.173023 89.296975 111.239496
pbc : True True True
Sites (8)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Si 0.09474 0.909988 0.917667 -... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 174.10769 |
Zn | 0 | 0 | null | [Element Zn] | 6.733494 | 0.058375 | 0.058375 | false | 0 | 100 | 0 | null | [] | Full Formula (Zn100)
Reduced Formula: Zn
abc : 11.714990 11.826868 11.718204
angles: 94.837046 93.073043 86.617021
pbc : True True True
Sites (100)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Zn 0.948285 0.646914 0.594303 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,613.043595 |
Al | 0 | 0 | null | [Element Al] | 2.55064 | 0.102082 | 0.102082 | false | 0 | 100 | 0 | null | [] | Full Formula (Al100)
Reduced Formula: Al
abc : 12.277320 12.114087 11.903567
angles: 96.207799 92.362072 92.423559
pbc : True True True
Sites (100)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Al 0.10079 0.757599 0.283118 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,756.575018 |
Al | 0 | 0 | null | [Element Al] | 2.535941 | 0.10755 | 0.10755 | false | 0 | 100 | 0 | null | [] | Full Formula (Al100)
Reduced Formula: Al
abc : 12.166258 12.178208 11.988441
angles: 92.556410 84.776387 89.093991
pbc : True True True
Sites (100)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Al 0.188257 0.892714 0.249337 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,766.756133 |
Al | 0 | 0 | null | [Element Al] | 2.550587 | 0.09475 | 0.09475 | false | 0 | 100 | 0 | null | [] | Full Formula (Al100)
Reduced Formula: Al
abc : 12.168167 12.378066 11.785199
angles: 93.678547 96.538008 93.048896
pbc : True True True
Sites (100)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Al 0.031894 0.806895 0.228958 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,756.611275 |
Ti | 0 | 0.000644 | null | [Element Ti] | 4.538689 | 0.138332 | 0.138332 | false | 0 | 100 | 0 | null | [] | Full Formula (Ti100)
Reduced Formula: Ti
abc : 12.411444 11.973728 12.079193
angles: 97.350430 99.094771 83.938403
pbc : True True True
Sites (100)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Ti 0.732945 0.878391 0.782797 -... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,751.277086 |
C | 0 | 4.117606 | null | [Element C] | 1.783634 | 1.014946 | 1.014946 | true | 100 | 100 | 3 | null | [Element C] | Full Formula (C100)
Reduced Formula: C
abc : 10.205516 10.419736 10.537844
angles: 91.364410 93.481897 89.615310
pbc : True True True
Sites (100)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 C 0.020024 0.729011 0.744819 0.... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,118.180174 |
Zn | 0 | 0 | null | [Element Zn] | 6.779283 | 0.048852 | 0.048852 | false | 0 | 100 | 0 | null | [] | Full Formula (Zn100)
Reduced Formula: Zn
abc : 11.811474 11.791869 11.579298
angles: 91.153974 86.781757 95.675081
pbc : True True True
Sites (100)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Zn 0.051886 0.581296 0.492227 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,602.148782 |
Rb | 0 | 0.000624 | setyawan_curtarolo=BandStructureSummaryData(task_id=MPID(mp-977799), band_gap=0.0, cbm=None, vbm=None, efermi=0.07126319, is_gap_direct=False, is_metal=True, magnetic_ordering='NM', nbands=72.0, equivalent_labels={'setyawan_curtarolo': {'latimer_munro': {'\\Gamma': 'Γ', 'L': 'r', 'M': 'c', 'R': 'i', 'X': 'b', 'Y': 'a',... | [Element Rb] | 1.577113 | 0.022943 | 0.022943 | false | 0 | 8 | 0 | null | [] | Full Formula (Rb8)
Reduced Formula: Rb
abc : 8.112322 8.331139 12.018144
angles: 108.372134 107.909489 94.361258
pbc : True True True
Sites (8)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Rb 0.428549 0.7124 0.870373 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 719.910933 |
Ti | 0 | 0.015393 | null | [Element Ti] | 4.531641 | 0.155102 | 0.155102 | false | 0 | 100 | 0 | null | [] | Full Formula (Ti100)
Reduced Formula: Ti
abc : 11.842436 12.366971 11.979459
angles: 90.748676 89.123571 89.410887
pbc : True True True
Sites (100)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Ti 0.968692 0.918557 0.834264 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,754.000909 |
Si | 0 | 0 | null | [Element Si] | 2.599954 | 0.349291 | 0.349291 | false | 0 | 100 | 0 | null | [] | Full Formula (Si100)
Reduced Formula: Si
abc : 12.539835 12.336424 12.537087
angles: 77.158581 101.537034 106.471952
pbc : True True True
Sites (100)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Si 0.087527 0.219204 0.418405 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,793.764938 |
Si | 0 | 0 | null | [Element Si] | 2.431303 | 0.310314 | 0.310314 | false | 0 | 100 | 0 | null | [] | Full Formula (Si100)
Reduced Formula: Si
abc : 12.891766 12.818848 12.930197
angles: 106.272695 71.418831 103.760421
pbc : True True True
Sites (100)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Si 0.883672 0.340779 0.168841 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,918.192245 |
Al | 0 | 0 | null | [Element Al] | 2.500219 | 0.114309 | 0.114309 | false | 0 | 100 | 0 | null | [] | Full Formula (Al100)
Reduced Formula: Al
abc : 11.983308 12.335198 12.274923
angles: 92.567034 82.728669 85.671094
pbc : True True True
Sites (100)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Al 0.009674 0.737446 0.304327 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,791.998814 |
O2 | 0 | 0 | null | [Element O] | 1.598453 | 0.418581 | 0.418581 | false | 0 | 12 | 0 | null | [] | Full Formula (O12)
Reduced Formula: O2
abc : 4.930603 5.122182 7.899177
angles: 90.627352 91.068696 90.120427
pbc : True True True
Sites (12)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 O 0.422065 0.729541 0.49886 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 199.450062 |
Si | 0 | 0.000001 | setyawan_curtarolo=None hinuma=BandStructureSummaryData(task_id=MPID(mp-2110537), band_gap=0.0, cbm=None, vbm=None, efermi=5.04472896, is_gap_direct=False, is_metal=True, magnetic_ordering='NM', nbands=48.0, equivalent_labels={'setyawan_curtarolo': {'latimer_munro': {'\\Gamma': 'Γ', 'X': 'a', 'Y': 'b', 'L': 'L', 'M': '... | [Element Si] | 2.142907 | 1.250752 | 1.250752 | false | 0 | 8 | 0 | null | [] | Full Formula (Si8)
Reduced Formula: Si
abc : 3.974623 5.455137 9.014502
angles: 106.173023 89.296975 111.239496
pbc : True True True
Sites (8)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Si 0.09474 0.827655 0.917667 -... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 174.10769 |
C | 0 | 0.005464 | null | [Element C] | 1.030997 | 1.4105 | 1.4105 | false | 0 | 80 | 0 | null | [] | Full Formula (C80)
Reduced Formula: C
abc : 7.571152 9.190471 23.546004
angles: 97.892904 96.750659 104.975528
pbc : True True True
Sites (80)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 C 0.274381 0.493366 0.004922 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,547.569425 |
Fe | 0 | 205.356683 | null | [Element Fe] | 7.965581 | 0.279455 | 0.279455 | true | 100 | 100 | 100 | null | [Element Fe] | Full Formula (Fe100)
Reduced Formula: Fe
abc : 10.406331 10.708643 10.455991
angles: 87.984038 91.191102 89.512517
pbc : True True True
Sites (100)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Fe 0.567781 0.461286 0.60395 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,164.168707 |
C | 0 | 2.000051 | null | [Element C] | 1.675489 | 0.994253 | 0.994253 | false | 0 | 100 | 0 | null | [] | Full Formula (C100)
Reduced Formula: C
abc : 10.681308 10.747704 10.427216
angles: 95.115986 86.774433 89.891645
pbc : True True True
Sites (100)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 C 0.702196 0.589171 0.071799 0.... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,190.353192 |
O2 | 0 | 3.999309 | setyawan_curtarolo=BandStructureSummaryData(task_id=MPID(mp-1623354), band_gap=0.042300000000000004, cbm={'band_index': {'-1': [30], '1': []}, 'kpoint_index': ['298'], 'kpoint': <pymatgen.electronic_structure.bandstructure.Kpoint object at 0x7ac880149f00>, 'energy': -1.5269, 'projections': {'-1': [[0.0, 0.0001, 0.0001,... | [Element O] | 1.668092 | 0.385741 | 0.385741 | true | 10 | 10 | 8 | null | [Element O] | Full Formula (O10)
Reduced Formula: O2
abc : 5.160296 5.240245 5.890213
angles: 90.235173 90.496808 90.257131
pbc : True True True
Sites (10)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 O 0.866281 0.499618 0.98855 0.4... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 159.269552 |
Al | 0 | 0 | null | [Element Al] | 2.532975 | 0.095724 | 0.095724 | false | 0 | 100 | 0 | null | [] | Full Formula (Al100)
Reduced Formula: Al
abc : 12.125311 12.276289 12.134424
angles: 99.886852 94.492749 84.943404
pbc : True True True
Sites (100)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Al 0.986556 0.861433 0.443099 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,768.825251 |
Rb | 0 | 0.014047 | null | [Element Rb] | 1.49999 | 0.056728 | 0.056728 | false | 0 | 8 | 0 | null | [] | Full Formula (Rb8)
Reduced Formula: Rb
abc : 9.369484 9.447209 10.436158
angles: 112.918976 113.918656 92.046990
pbc : True True True
Sites (8)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Rb 0.212811 0.615707 0.771238 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 756.925842 |
Zn | 0 | 0 | null | [Element Zn] | 6.725669 | 0.055069 | 0.055069 | false | 0 | 100 | 0 | null | [] | Full Formula (Zn100)
Reduced Formula: Zn
abc : 11.753230 11.775191 11.753341
angles: 94.296964 87.133023 94.743936
pbc : True True True
Sites (100)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Zn 0.912979 0.678808 0.571638 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,614.920284 |
Si | 0 | 0 | null | [Element Si] | 2.435076 | 0.31691 | 0.31691 | false | 0 | 100 | 0 | null | [] | Full Formula (Si100)
Reduced Formula: Si
abc : 12.408905 12.681442 12.610425
angles: 100.576899 97.770014 81.035137
pbc : True True True
Sites (100)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Si 0.107416 0.928974 0.48987 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 1,915.220573 |
Si | 0 | 0.001098 | null | [Element Si] | 2.142907 | 0.415119 | 0.415119 | false | 0 | 8 | 0 | null | [] | Full Formula (Si8)
Reduced Formula: Si
abc : 5.455136 3.974623 9.144685
angles: 78.228434 108.781664 111.239499
pbc : True True True
Sites (8)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 Si 0.827655 0.09474 0.082333 ... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 174.107678 |
B | 0 | 0 | setyawan_curtarolo=BandStructureSummaryData(task_id=MPID(mp-1622794), band_gap=0.0, cbm=None, vbm=None, efermi=6.00547535, is_gap_direct=False, is_metal=True, magnetic_ordering='NM', nbands=48.0, equivalent_labels={'setyawan_curtarolo': {'latimer_munro': {'\\Gamma': 'Γ', 'L': 'r', 'M': 'c', 'R': 'h', 'X': 'b', 'Z': 'q'... | [Element B] | 2.272603 | 0.291536 | 0.291536 | false | 0 | 12 | 0 | null | [] | Full Formula (B12)
Reduced Formula: B
abc : 9.815725 2.924331 5.759074
angles: 103.830090 139.802088 64.182612
pbc : True True True
Sites (12)
# SP a b c magmom
--- ---- -------- -------- -------- --------
0 B 0.599623 0.053665 0.214352 -... | crystal_system=<CrystalSystem.tri: 'Triclinic'> symbol='P1' number=1 point_group='1' symprec=0.1 version='2.0.2' | 94.792209 |
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