Magnetic Structure Generation as Input for Initial DFT Calculations¶

Author: Shivam Beniwal

Date: 26 August 2021

Introduction¶

This notebook demonstrates a helpful method from the pymatgen magnetism analyzer module to add magnetic information to a structure as an input to a DFT run where the outcome of the calculation is dependent on the initial magnetic structure, and/or requires some magnetic moment as starting point. This can be extremely useful in case of newly predicted structures.

In [1]:
# Uncomment the subsequent lines in this cell to install dependencies for Google Colab.
# !pip install pymatgen==2022.7.19
In [26]:
from pymatgen.analysis.magnetism.analyzer import CollinearMagneticStructureAnalyzer
from pymatgen.core.structure import Structure
from pymatgen.ext.matproj import MPRester
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
In [3]:
# Specify location of CIF on your device
structure = Structure.from_file("/home/user/Documents/cifs/lfp.cif")
print(structure)
Full Formula (Li14 Fe9 P16 O56)
Reduced Formula: Li14Fe9(P2O7)8
abc   :  10.747796   9.625861  12.724342
angles:  68.820392 116.025779 107.299876
Sites (95)
  #  SP           a         b         c
---  ----  --------  --------  --------
  0  Li+   0.137339  0.92805   0.597441
  1  Li+   0.126045  0.434026  0.0847
  2  Li+   0.626176  0.453868  0.590839
  3  Li+   0.373824  0.546132  0.409161
  4  Li+   0.021288  0.643996  0.39688
  5  Li+   0.862661  0.07195   0.402559
  6  Li+   0.978712  0.356004  0.60312
  7  Li+   0.497222  0.8674    0.316203
  8  Li+   0.514158  0.632938  0.173531
  9  Li+   0.62191   0.955426  0.089457
 10  Li+   0.485842  0.367062  0.826469
 11  Li+   0.37809   0.044574  0.910543
 12  Li+   0.502778  0.1326    0.683797
 13  Li+   0.873955  0.565974  0.9153
 14  Fe2+  0.744962  0.435377  0.3042
 15  Fe2+  0.264262  0.071531  0.201932
 16  Fe2+  0.217648  0.200486  0.416895
 17  Fe2+  0.735738  0.928469  0.798068
 18  Fe2+  0.255038  0.564623  0.6958
 19  Fe2+  0.782352  0.799514  0.583105
 20  Fe2+  0.780133  0.300909  0.07859
 21  Fe2+  0         0         0
 22  Fe2+  0.219867  0.699091  0.92141
 23  P5+   0.700902  0.638321  0.014979
 24  P5+   0.208131  0.231393  0.659702
 25  P5+   0.538911  0.196141  0.132759
 26  P5+   0.052823  0.968562  0.776985
 27  P5+   0.798275  0.263793  0.843927
 28  P5+   0.299098  0.361679  0.985021
 29  P5+   0.050175  0.469029  0.273158
 30  P5+   0.949825  0.530971  0.726842
 31  P5+   0.947177  0.031438  0.223015
 32  P5+   0.461089  0.803859  0.867241
 33  P5+   0.300562  0.864765  0.485466
 34  P5+   0.699438  0.135235  0.514534
 35  P5+   0.201725  0.736207  0.156073
 36  P5+   0.464356  0.308442  0.367888
 37  P5+   0.535644  0.691558  0.632112
 38  P5+   0.791869  0.768607  0.340298
 39  O2-   0.539863  0.158192  0.024743
 40  O2-   0.092099  0.652773  0.225938
 41  O2-   0.176637  0.901046  0.105233
 42  O2-   0.20505   0.21303   0.022179
 43  O2-   0.907901  0.347227  0.774062
 44  O2-   0.716621  0.007461  0.47944
 45  O2-   0.687158  0.754916  0.709086
 46  O2-   0.954695  0.45511   0.336803
 47  O2-   0.27639   0.492284  0.014508
 48  O2-   0.8474    0.341196  0.944993
 49  O2-   0.458339  0.562539  0.70479
 50  O2-   0.043629  0.050809  0.156863
 51  O2-   0.542044  0.165795  0.421783
 52  O2-   0.540547  0.662135  0.919652
 53  O2-   0.985828  0.405574  0.162943
 54  O2-   0.302814  0.399019  0.860061
 55  O2-   0.283379  0.992539  0.52056
 56  O2-   0.312842  0.245084  0.290914
 57  O2-   0.79495   0.78697   0.977821
 58  O2-   0.354953  0.203087  0.752629
 59  O2-   0.180042  0.392693  0.609766
 60  O2-   0.808738  0.58249   0.640002
 61  O2-   0.956371  0.949191  0.843137
 62  O2-   0.308298  0.743719  0.790965
 63  O2-   0.460137  0.841808  0.975257
 64  O2-   0.72361   0.507716  0.985492
 65  O2-   0.200766  0.718122  0.515678
 66  O2-   0.459453  0.337865  0.080348
 67  O2-   0.34922   0.712757  0.247493
 68  O2-   0.98317   0.904386  0.66758
 69  O2-   0.045305  0.54489   0.663197
 70  O2-   0.539787  0.65326   0.525967
 71  O2-   0.193456  0.914965  0.862184
 72  O2-   0.093481  0.150897  0.728314
 73  O2-   0.906519  0.849103  0.271686
 74  O2-   0.536855  0.934374  0.793678
 75  O2-   0.191262  0.41751   0.359998
 76  O2-   0.823363  0.098954  0.894767
 77  O2-   0.819958  0.607307  0.390234
 78  O2-   0.1526    0.658804  0.055007
 79  O2-   0.460213  0.34674   0.474033
 80  O2-   0.541661  0.437461  0.29521
 81  O2-   0.841986  0.849279  0.439014
 82  O2-   0.65078   0.287243  0.752507
 83  O2-   0.697186  0.600981  0.139939
 84  O2-   0.699212  0.094667  0.641348
 85  O2-   0.014173  0.594426  0.837057
 86  O2-   0.158014  0.150721  0.560986
 87  O2-   0.300788  0.905333  0.358652
 88  O2-   0.806544  0.085035  0.137816
 89  O2-   0.01683   0.095614  0.33242
 90  O2-   0.691702  0.256281  0.209035
 91  O2-   0.463145  0.065626  0.206322
 92  O2-   0.645047  0.796913  0.247371
 93  O2-   0.457956  0.834205  0.578217
 94  O2-   0.799234  0.281878  0.484322

Add magmoms to initial structure¶

Here we define magnetic moments of individual species present in the structure, if not already present. Refer to pymatgen docs for more information on options available for the argument overwrite_magmom_mode. Here we add magmoms for all sites in the structure irrespective of input structure, suitable for a spin-polarized (a.k.a 'magnetic') calculation.

This is particularly interesting in case of either attempting a ferromagnetic calculation or an antiferromagnetic calculation.

In [5]:
magmom = CollinearMagneticStructureAnalyzer(
    structure, overwrite_magmom_mode="replace_all_if_undefined"
)
In [6]:
# Assume an initial ferromagnetic order
fm_structure = magmom.get_ferromagnetic_structure(make_primitive=True)
In [7]:
print(fm_structure)
Full Formula (Li14 Fe9 P16 O56)
Reduced Formula: Li14Fe9(P2O7)8
abc   :  10.747796   9.625861  12.724342
angles:  68.820392 116.025779 107.299876
Sites (95)
  #  SP           a         b         c    magmom
---  ----  --------  --------  --------  --------
  0  Li+   0.137339  0.92805   0.597441         0
  1  Li+   0.126045  0.434026  0.0847           0
  2  Li+   0.626176  0.453868  0.590839         0
  3  Li+   0.373824  0.546132  0.409161         0
  4  Li+   0.021288  0.643996  0.39688          0
  5  Li+   0.862661  0.07195   0.402559         0
  6  Li+   0.978712  0.356004  0.60312          0
  7  Li+   0.497222  0.8674    0.316203         0
  8  Li+   0.514158  0.632938  0.173531         0
  9  Li+   0.62191   0.955426  0.089457         0
 10  Li+   0.485842  0.367062  0.826469         0
 11  Li+   0.37809   0.044574  0.910543         0
 12  Li+   0.502778  0.1326    0.683797         0
 13  Li+   0.873955  0.565974  0.9153           0
 14  Fe2+  0.744962  0.435377  0.3042           5
 15  Fe2+  0.264262  0.071531  0.201932         5
 16  Fe2+  0.217648  0.200486  0.416895         5
 17  Fe2+  0.735738  0.928469  0.798068         5
 18  Fe2+  0.255038  0.564623  0.6958           5
 19  Fe2+  0.782352  0.799514  0.583105         5
 20  Fe2+  0.780133  0.300909  0.07859          5
 21  Fe2+  0         0         0                5
 22  Fe2+  0.219867  0.699091  0.92141          5
 23  P5+   0.700902  0.638321  0.014979         0
 24  P5+   0.208131  0.231393  0.659702         0
 25  P5+   0.538911  0.196141  0.132759         0
 26  P5+   0.052823  0.968562  0.776985         0
 27  P5+   0.798275  0.263793  0.843927         0
 28  P5+   0.299098  0.361679  0.985021         0
 29  P5+   0.050175  0.469029  0.273158         0
 30  P5+   0.949825  0.530971  0.726842         0
 31  P5+   0.947177  0.031438  0.223015         0
 32  P5+   0.461089  0.803859  0.867241         0
 33  P5+   0.300562  0.864765  0.485466         0
 34  P5+   0.699438  0.135235  0.514534         0
 35  P5+   0.201725  0.736207  0.156073         0
 36  P5+   0.464356  0.308442  0.367888         0
 37  P5+   0.535644  0.691558  0.632112         0
 38  P5+   0.791869  0.768607  0.340298         0
 39  O2-   0.539863  0.158192  0.024743         0
 40  O2-   0.092099  0.652773  0.225938         0
 41  O2-   0.176637  0.901046  0.105233         0
 42  O2-   0.20505   0.21303   0.022179         0
 43  O2-   0.907901  0.347227  0.774062         0
 44  O2-   0.716621  0.007461  0.47944          0
 45  O2-   0.687158  0.754916  0.709086         0
 46  O2-   0.954695  0.45511   0.336803         0
 47  O2-   0.27639   0.492284  0.014508         0
 48  O2-   0.8474    0.341196  0.944993         0
 49  O2-   0.458339  0.562539  0.70479          0
 50  O2-   0.043629  0.050809  0.156863         0
 51  O2-   0.542044  0.165795  0.421783         0
 52  O2-   0.540547  0.662135  0.919652         0
 53  O2-   0.985828  0.405574  0.162943         0
 54  O2-   0.302814  0.399019  0.860061         0
 55  O2-   0.283379  0.992539  0.52056          0
 56  O2-   0.312842  0.245084  0.290914         0
 57  O2-   0.79495   0.78697   0.977821         0
 58  O2-   0.354953  0.203087  0.752629         0
 59  O2-   0.180042  0.392693  0.609766         0
 60  O2-   0.808738  0.58249   0.640002         0
 61  O2-   0.956371  0.949191  0.843137         0
 62  O2-   0.308298  0.743719  0.790965         0
 63  O2-   0.460137  0.841808  0.975257         0
 64  O2-   0.72361   0.507716  0.985492         0
 65  O2-   0.200766  0.718122  0.515678         0
 66  O2-   0.459453  0.337865  0.080348         0
 67  O2-   0.34922   0.712757  0.247493         0
 68  O2-   0.98317   0.904386  0.66758          0
 69  O2-   0.045305  0.54489   0.663197         0
 70  O2-   0.539787  0.65326   0.525967         0
 71  O2-   0.193456  0.914965  0.862184         0
 72  O2-   0.093481  0.150897  0.728314         0
 73  O2-   0.906519  0.849103  0.271686         0
 74  O2-   0.536855  0.934374  0.793678         0
 75  O2-   0.191262  0.41751   0.359998         0
 76  O2-   0.823363  0.098954  0.894767         0
 77  O2-   0.819958  0.607307  0.390234         0
 78  O2-   0.1526    0.658804  0.055007         0
 79  O2-   0.460213  0.34674   0.474033         0
 80  O2-   0.541661  0.437461  0.29521          0
 81  O2-   0.841986  0.849279  0.439014         0
 82  O2-   0.65078   0.287243  0.752507         0
 83  O2-   0.697186  0.600981  0.139939         0
 84  O2-   0.699212  0.094667  0.641348         0
 85  O2-   0.014173  0.594426  0.837057         0
 86  O2-   0.158014  0.150721  0.560986         0
 87  O2-   0.300788  0.905333  0.358652         0
 88  O2-   0.806544  0.085035  0.137816         0
 89  O2-   0.01683   0.095614  0.33242          0
 90  O2-   0.691702  0.256281  0.209035         0
 91  O2-   0.463145  0.065626  0.206322         0
 92  O2-   0.645047  0.796913  0.247371         0
 93  O2-   0.457956  0.834205  0.578217         0
 94  O2-   0.799234  0.281878  0.484322         0
In [16]:
order = magmom.ordering  # Useful if magnetic order is unknown or not user-defined
print(order)
Ordering.FM

Get space group information¶

In [17]:
spa = SpacegroupAnalyzer(structure)
spa.get_point_group_symbol()
Out[17]:
'-1'
In [18]:
spa.get_space_group_symbol()
Out[18]:
'P-1'
In [8]:
fm_structure.to(filename="lfp.mcif")  # Save the structure in magCIF format.
In [20]:
spn_structure = (
    magmom.get_structure_with_spin()
)  # Returns spin decorated values in structure instead of magmom site properties
print(spn_structure)
Full Formula (Li14 Fe9 P16 O56)
Reduced Formula: Li14Fe9(P2O7)8
abc   :  10.747796   9.625861  12.724342
angles:  68.820392 116.025779 107.299876
Sites (95)
  #  SP                  a         b         c
---  -----------  --------  --------  --------
  0  Li+,spin=0   0.137339  0.92805   0.597441
  1  Li+,spin=0   0.126045  0.434026  0.0847
  2  Li+,spin=0   0.626176  0.453868  0.590839
  3  Li+,spin=0   0.373824  0.546132  0.409161
  4  Li+,spin=0   0.021288  0.643996  0.39688
  5  Li+,spin=0   0.862661  0.07195   0.402559
  6  Li+,spin=0   0.978712  0.356004  0.60312
  7  Li+,spin=0   0.497222  0.8674    0.316203
  8  Li+,spin=0   0.514158  0.632938  0.173531
  9  Li+,spin=0   0.62191   0.955426  0.089457
 10  Li+,spin=0   0.485842  0.367062  0.826469
 11  Li+,spin=0   0.37809   0.044574  0.910543
 12  Li+,spin=0   0.502778  0.1326    0.683797
 13  Li+,spin=0   0.873955  0.565974  0.9153
 14  Fe2+,spin=5  0.744962  0.435377  0.3042
 15  Fe2+,spin=5  0.264262  0.071531  0.201932
 16  Fe2+,spin=5  0.217648  0.200486  0.416895
 17  Fe2+,spin=5  0.735738  0.928469  0.798068
 18  Fe2+,spin=5  0.255038  0.564623  0.6958
 19  Fe2+,spin=5  0.782352  0.799514  0.583105
 20  Fe2+,spin=5  0.780133  0.300909  0.07859
 21  Fe2+,spin=5  0         0         0
 22  Fe2+,spin=5  0.219867  0.699091  0.92141
 23  P5+,spin=0   0.700902  0.638321  0.014979
 24  P5+,spin=0   0.208131  0.231393  0.659702
 25  P5+,spin=0   0.538911  0.196141  0.132759
 26  P5+,spin=0   0.052823  0.968562  0.776985
 27  P5+,spin=0   0.798275  0.263793  0.843927
 28  P5+,spin=0   0.299098  0.361679  0.985021
 29  P5+,spin=0   0.050175  0.469029  0.273158
 30  P5+,spin=0   0.949825  0.530971  0.726842
 31  P5+,spin=0   0.947177  0.031438  0.223015
 32  P5+,spin=0   0.461089  0.803859  0.867241
 33  P5+,spin=0   0.300562  0.864765  0.485466
 34  P5+,spin=0   0.699438  0.135235  0.514534
 35  P5+,spin=0   0.201725  0.736207  0.156073
 36  P5+,spin=0   0.464356  0.308442  0.367888
 37  P5+,spin=0   0.535644  0.691558  0.632112
 38  P5+,spin=0   0.791869  0.768607  0.340298
 39  O2-,spin=0   0.539863  0.158192  0.024743
 40  O2-,spin=0   0.092099  0.652773  0.225938
 41  O2-,spin=0   0.176637  0.901046  0.105233
 42  O2-,spin=0   0.20505   0.21303   0.022179
 43  O2-,spin=0   0.907901  0.347227  0.774062
 44  O2-,spin=0   0.716621  0.007461  0.47944
 45  O2-,spin=0   0.687158  0.754916  0.709086
 46  O2-,spin=0   0.954695  0.45511   0.336803
 47  O2-,spin=0   0.27639   0.492284  0.014508
 48  O2-,spin=0   0.8474    0.341196  0.944993
 49  O2-,spin=0   0.458339  0.562539  0.70479
 50  O2-,spin=0   0.043629  0.050809  0.156863
 51  O2-,spin=0   0.542044  0.165795  0.421783
 52  O2-,spin=0   0.540547  0.662135  0.919652
 53  O2-,spin=0   0.985828  0.405574  0.162943
 54  O2-,spin=0   0.302814  0.399019  0.860061
 55  O2-,spin=0   0.283379  0.992539  0.52056
 56  O2-,spin=0   0.312842  0.245084  0.290914
 57  O2-,spin=0   0.79495   0.78697   0.977821
 58  O2-,spin=0   0.354953  0.203087  0.752629
 59  O2-,spin=0   0.180042  0.392693  0.609766
 60  O2-,spin=0   0.808738  0.58249   0.640002
 61  O2-,spin=0   0.956371  0.949191  0.843137
 62  O2-,spin=0   0.308298  0.743719  0.790965
 63  O2-,spin=0   0.460137  0.841808  0.975257
 64  O2-,spin=0   0.72361   0.507716  0.985492
 65  O2-,spin=0   0.200766  0.718122  0.515678
 66  O2-,spin=0   0.459453  0.337865  0.080348
 67  O2-,spin=0   0.34922   0.712757  0.247493
 68  O2-,spin=0   0.98317   0.904386  0.66758
 69  O2-,spin=0   0.045305  0.54489   0.663197
 70  O2-,spin=0   0.539787  0.65326   0.525967
 71  O2-,spin=0   0.193456  0.914965  0.862184
 72  O2-,spin=0   0.093481  0.150897  0.728314
 73  O2-,spin=0   0.906519  0.849103  0.271686
 74  O2-,spin=0   0.536855  0.934374  0.793678
 75  O2-,spin=0   0.191262  0.41751   0.359998
 76  O2-,spin=0   0.823363  0.098954  0.894767
 77  O2-,spin=0   0.819958  0.607307  0.390234
 78  O2-,spin=0   0.1526    0.658804  0.055007
 79  O2-,spin=0   0.460213  0.34674   0.474033
 80  O2-,spin=0   0.541661  0.437461  0.29521
 81  O2-,spin=0   0.841986  0.849279  0.439014
 82  O2-,spin=0   0.65078   0.287243  0.752507
 83  O2-,spin=0   0.697186  0.600981  0.139939
 84  O2-,spin=0   0.699212  0.094667  0.641348
 85  O2-,spin=0   0.014173  0.594426  0.837057
 86  O2-,spin=0   0.158014  0.150721  0.560986
 87  O2-,spin=0   0.300788  0.905333  0.358652
 88  O2-,spin=0   0.806544  0.085035  0.137816
 89  O2-,spin=0   0.01683   0.095614  0.33242
 90  O2-,spin=0   0.691702  0.256281  0.209035
 91  O2-,spin=0   0.463145  0.065626  0.206322
 92  O2-,spin=0   0.645047  0.796913  0.247371
 93  O2-,spin=0   0.457956  0.834205  0.578217
 94  O2-,spin=0   0.799234  0.281878  0.484322

The above structure is saved as a magCIF with .mcif extension. This can be converted back to a CIF with relevant magnetic information associated with each site. OpenBabel does this easily, on command line write-

obabel -imcif lfp.mcif -ocif -O lfp.cif

Analyze magnetic moment present in a calculated structure using MAPI¶

In some cases, it might be useful to analyze magnetic behavior of a strucure from the Materials Project database.

In [30]:
# Establish rester for accessing Materials API
mpr = MPRester(api_key="API_KEY")
mp_id = "mp-504263"  # Previously reported structure; Co replaced at Fe site
structure_from_mp = mpr.get_structure_by_material_id(mp_id)
print(structure)
Full Formula (Li14 Co9 P16 O56)
Reduced Formula: Li14Co9(P2O7)8
abc   :  10.747796   9.625861  12.724342
angles:  68.820392 116.025779 107.299876
Sites (95)
  #  SP           a         b         c    magmom
---  ----  --------  --------  --------  --------
  0  Li    0.137339  0.92805   0.597441     0
  1  Li    0.126045  0.434026  0.0847       0
  2  Li    0.626176  0.453868  0.590839     0.001
  3  Li    0.373824  0.546132  0.409161     0.001
  4  Li    0.021288  0.643996  0.39688      0
  5  Li    0.862661  0.07195   0.402559     0
  6  Li    0.978712  0.356004  0.60312      0
  7  Li    0.497222  0.8674    0.316203    -0
  8  Li    0.514158  0.632938  0.173531    -0
  9  Li    0.62191   0.955426  0.089457     0.001
 10  Li    0.485842  0.367062  0.826469    -0
 11  Li    0.37809   0.044574  0.910543     0.001
 12  Li    0.502778  0.1326    0.683797    -0
 13  Li    0.873955  0.565974  0.9153       0
 14  Co    0.744962  0.435377  0.3042       2.768
 15  Co    0.264262  0.071531  0.201932     2.762
 16  Co    0.217648  0.200486  0.416895     2.746
 17  Co    0.735738  0.928469  0.798068     2.762
 18  Co    0.255038  0.564623  0.6958       2.768
 19  Co    0.782352  0.799514  0.583105     2.747
 20  Co    0.780133  0.300909  0.07859      2.739
 21  Co    0         0         0           -0.988
 22  Co    0.219867  0.699091  0.92141      2.739
 23  P     0.700902  0.638321  0.014979     0.007
 24  P     0.208131  0.231393  0.659702     0.004
 25  P     0.538911  0.196141  0.132759     0.003
 26  P     0.052823  0.968562  0.776985     0.009
 27  P     0.798275  0.263793  0.843927     0.004
 28  P     0.299098  0.361679  0.985021     0.007
 29  P     0.050175  0.469029  0.273158     0.007
 30  P     0.949825  0.530971  0.726842     0.009
 31  P     0.947177  0.031438  0.223015     0.008
 32  P     0.461089  0.803859  0.867241     0.003
 33  P     0.300562  0.864765  0.485466     0.008
 34  P     0.699438  0.135235  0.514534     0.009
 35  P     0.201725  0.736207  0.156073     0.004
 36  P     0.464356  0.308442  0.367888     0.004
 37  P     0.535644  0.691558  0.632112     0.004
 38  P     0.791869  0.768607  0.340298     0.006
 39  O     0.539863  0.158192  0.024743     0.024
 40  O     0.092099  0.652773  0.225938     0.007
 41  O     0.176637  0.901046  0.105233     0.036
 42  O     0.20505   0.21303   0.022179     0.018
 43  O     0.907901  0.347227  0.774062     0.008
 44  O     0.716621  0.007461  0.47944      0.025
 45  O     0.687158  0.754916  0.709086     0.053
 46  O     0.954695  0.45511   0.336803     0.025
 47  O     0.27639   0.492284  0.014508     0.026
 48  O     0.8474    0.341196  0.944993     0.032
 49  O     0.458339  0.562539  0.70479      0.025
 50  O     0.043629  0.050809  0.156863     0.029
 51  O     0.542044  0.165795  0.421783     0.003
 52  O     0.540547  0.662135  0.919652     0.002
 53  O     0.985828  0.405574  0.162943     0.026
 54  O     0.302814  0.399019  0.860061     0.026
 55  O     0.283379  0.992539  0.52056      0.024
 56  O     0.312842  0.245084  0.290914     0.053
 57  O     0.79495   0.78697   0.977821     0.018
 58  O     0.354953  0.203087  0.752629     0.001
 59  O     0.180042  0.392693  0.609766     0.03
 60  O     0.808738  0.58249   0.640002     0.037
 61  O     0.956371  0.949191  0.843137     0.029
 62  O     0.308298  0.743719  0.790965     0.05
 63  O     0.460137  0.841808  0.975257     0.024
 64  O     0.72361   0.507716  0.985492     0.026
 65  O     0.200766  0.718122  0.515678     0.026
 66  O     0.459453  0.337865  0.080348     0.002
 67  O     0.34922   0.712757  0.247493     0.002
 68  O     0.98317   0.904386  0.66758      0.026
 69  O     0.045305  0.54489   0.663197     0.023
 70  O     0.539787  0.65326   0.525967     0.024
 71  O     0.193456  0.914965  0.862184     0.036
 72  O     0.093481  0.150897  0.728314     0.008
 73  O     0.906519  0.849103  0.271686     0.008
 74  O     0.536855  0.934374  0.793678     0.026
 75  O     0.191262  0.41751   0.359998     0.037
 76  O     0.823363  0.098954  0.894767     0.036
 77  O     0.819958  0.607307  0.390234     0.028
 78  O     0.1526    0.658804  0.055007     0.032
 79  O     0.460213  0.34674   0.474033     0.021
 80  O     0.541661  0.437461  0.29521      0.023
 81  O     0.841986  0.849279  0.439014     0.03
 82  O     0.65078   0.287243  0.752507     0.002
 83  O     0.697186  0.600981  0.139939     0.028
 84  O     0.699212  0.094667  0.641348     0.027
 85  O     0.014173  0.594426  0.837057     0.026
 86  O     0.158014  0.150721  0.560986     0.034
 87  O     0.300788  0.905333  0.358652     0.027
 88  O     0.806544  0.085035  0.137816     0.036
 89  O     0.01683   0.095614  0.33242      0.026
 90  O     0.691702  0.256281  0.209035     0.05
 91  O     0.463145  0.065626  0.206322     0.026
 92  O     0.645047  0.796913  0.247371     0.001
 93  O     0.457956  0.834205  0.578217     0.003
 94  O     0.799234  0.281878  0.484322     0.026
In [31]:
mgmmnt = CollinearMagneticStructureAnalyzer(
    structure_from_mp, overwrite_magmom_mode="replace_all_if_undefined"
)
In [32]:
mgmmnt.is_magnetic
Out[32]:
True
In [33]:
mgmmnt.magnetic_species_and_magmoms
Out[33]:
{'Co': [0.988, 2.739, 2.746, 2.747, 2.762, 2.768]}
In [34]:
mgmmnt.ordering
Out[34]:
<Ordering.FiM: 'FiM'>