e_above_hull
float64 0
0.1
| e_form
float64 -6.19
0.1
| mat_id
stringlengths 12
12
| formula
stringlengths 1
22
⌀ | elements
stringlengths 5
44
| spg
int64 1
230
| band_gap_dir
float64 0
18
| band_gap_ind
float64 0
17.7
| nsites
int64 1
296
| structure
stringlengths 512
78.8k
| wyckoff_sites
int64 1
20
|
|---|---|---|---|---|---|---|---|---|---|---|
0.092338
| -0.304969
|
agm001095232
|
NdHoNi2
|
['Ni', 'Nd', 'Ho']
| 225
| 0
| 0
| 4
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.84972073, 0.0, 0.0], [2.42486036, 4.19998135, 0.0], [2.42486036, 1.39999378, 3.95978039]], 'pbc': [True, True, True], 'a': 4.84972073, 'b': 4.849720724520862, 'c': 4.849720722533059, 'alpha': 60.000000046379824, 'beta': 60.00000001727788, 'gamma': 60.00000003083661, 'volume': 80.65572383183637}, 'properties': {}, 'sites': [{'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.25, 0.25, 0.25], 'xyz': [2.4248603625, 1.3999937825, 0.9899450975], 'properties': {'magmom': 0.0, 'charge': 14.519, 'forces': [-0.0, 0.0, 0.0]}, 'label': 'Ni'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.75, 0.75, 0.75], 'xyz': [7.2745810875, 4.1999813475, 2.9698352925], 'properties': {'magmom': 0.0, 'charge': 14.519, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Ni'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [4.849720725, 2.799987565, 1.979890195], 'properties': {'magmom': 0.0, 'charge': 8.974, 'forces': [0.0, -0.0, 0.0]}, 'label': 'Nd'}, {'species': [{'element': 'Ho', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.0, 'charge': 8.228, 'forces': [0.0, -0.0, 0.0]}, 'label': 'Ho'}]}
| 3
|
0.088873
| -0.298491
|
agm003365766
|
Ca2Ag5Au4
|
['Ca', 'Ag', 'Au']
| 69
| 0
| 0
| 11
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.61061756, 0.0, -0.0], [2.80530878, 4.66124682, -0.0], [2.80530878, 0.0, 9.35521225]], 'pbc': [True, True, True], 'a': 5.61061756, 'b': 5.440310585628838, 'c': 9.766767817128404, 'alpha': 81.4825383896865, 'beta': 73.30780701271425, 'gamma': 58.95893300299429, 'volume': 244.66193820774885}, 'properties': {}, 'sites': [{'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.86555612, 0.0, 0.26888777], 'xyz': [5.6106175880530875, 0.0, 2.5155021597791825], 'properties': {'magmom': -0.0, 'charge': 8.064, 'forces': [0.0, -0.0, -0.00304875]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.13444388, 1.0, 0.73111223], 'xyz': [5.610617531946912, 4.66124682, 6.839710090220817], 'properties': {'magmom': -0.0, 'charge': 8.064, 'forces': [-0.0, 0.0, 0.00304875]}, 'label': 'Ca'}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [2.80530878, 0.0, 0.0], 'properties': {'magmom': 0.0, 'charge': 9.557, 'forces': [-0.0, -0.0, -0.0]}, 'label': 'Ag'}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.0, 0.5, 0.0], 'xyz': [1.40265439, 2.33062341, 0.0], 'properties': {'magmom': 0.0, 'charge': 9.53, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'Ag'}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [4.207963169999999, 2.33062341, 0.0], 'properties': {'magmom': 0.0, 'charge': 9.53, 'forces': [-0.0, -0.0, -0.0]}, 'label': 'Ag'}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.25, 0.5, 0.5], 'xyz': [4.207963169999999, 2.33062341, 4.677606125], 'properties': {'magmom': -0.0, 'charge': 9.521, 'forces': [-0.0, -0.0, -0.0]}, 'label': 'Ag'}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.75, 0.5, 0.5], 'xyz': [7.01327195, 2.33062341, 4.677606125], 'properties': {'magmom': -0.0, 'charge': 9.521, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'Ag'}, {'species': [{'element': 'Au', 'occu': 1}], 'abc': [0.46777762, 0.32078092, 0.74366385], 'xyz': [5.6106175880530875, 1.4952390432666745, 6.957133159402162], 'properties': {'magmom': -0.0, 'charge': 9.643, 'forces': [-0.0, 0.00086014, 0.00021736]}, 'label': 'Au'}, {'species': [{'element': 'Au', 'occu': 1}], 'abc': [0.53222238, 0.67921908, 0.25633615], 'xyz': [5.610617531946912, 3.1660077767333252, 2.3980790905978373], 'properties': {'magmom': -0.0, 'charge': 9.643, 'forces': [0.0, -0.00086014, -0.00021736]}, 'label': 'Au'}, {'species': [{'element': 'Au', 'occu': 1}], 'abc': [0.21144147, 0.32078092, 0.25633615], 'xyz': [2.8053088080530877, 1.4952390432666745, 2.3980790905978373], 'properties': {'magmom': -0.0, 'charge': 9.643, 'forces': [-0.0, 0.00086014, -0.00021736]}, 'label': 'Au'}, {'species': [{'element': 'Au', 'occu': 1}], 'abc': [0.78855853, 0.67921908, 0.74366385], 'xyz': [8.415926311946912, 3.1660077767333252, 6.957133159402162], 'properties': {'magmom': -0.0, 'charge': 9.643, 'forces': [0.0, -0.00086014, 0.00021736]}, 'label': 'Au'}]}
| 5
|
0.069004
| -2.446715
|
agm006225418
|
Li2Fe(PO4)2
|
['Li', 'Fe', 'P', 'O']
| 61
| 0.0274
| 0
| 104
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[9.17802844, 0.0, 0.0], [0.0, 9.19127154, 0.0], [0.0, 0.0, 13.85375705]], 'pbc': [True, True, True], 'a': 9.17802844, 'b': 9.19127154, 'c': 13.85375705, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 1168.6717958659}, 'properties': {}, 'sites': [{'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.78805826, 0.95841229, 0.37099122], 'xyz': [7.232821122656914, 8.809027604663227, 5.139622229563101], 'properties': {'magmom': 0.002, 'charge': 2.233, 'forces': [-0.00766567, 0.00029061, -0.00238339]}, 'label': 'Li'}, {'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.71194174, 0.95841229, 0.87099122], 'xyz': [6.534221537343086, 8.809027604663227, 12.066500754563101], 'properties': {'magmom': 0.002, 'charge': 2.233, 'forces': [0.00766567, 0.00029061, -0.00238339]}, 'label': 'Li'}, {'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.0476307, 0.76876667, 0.37642206], 'xyz': 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0.0271256], 'xyz': [7.375782407311721, 9.10996077249596, 0.37579147223548], 'properties': {'magmom': 0.194, 'charge': 5.103, 'forces': [0.00097101, -0.00383884, -0.00096231]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.69636527, 0.99115348, 0.5271256], 'xyz': [6.391260252688279, 9.10996077249596, 7.30266999723548], 'properties': {'magmom': 0.194, 'charge': 5.103, 'forces': [-0.00097101, -0.00383884, -0.00096231]}, 'label': 'O'}]}
| 13
|
0.05428
| -2.097628
|
agm005649843
|
Tm2NpS3
|
['Tm', 'Np', 'S']
| 139
| 0.0017
| 0
| 6
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[-1.92773418, 1.92773418, 8.24171388], [1.92773418, -1.92773418, 8.24171388], [1.92773418, 1.92773418, -8.24171388]], 'pbc': [True, True, True], 'a': 8.680908121692408, 'b': 8.680908121692408, 'c': 8.680908121692408, 'alpha': 154.33918860651468, 'beta': 154.33918860651468, 'gamma': 36.60678724905512, 'volume': 122.51007910849833}, 'properties': {}, 'sites': [{'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.6631445, 0.6631445, 0.0], 'xyz': [-1.045514280681914e-16, 1.045514280681914e-16, 10.930894460191322], 'properties': {'magmom': 0.057, 'charge': 8.42, 'forces': [0.0, 0.0, -0.00231399]}, 'label': 'Tm'}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.3368555, 0.3368555, 0.0], 'xyz': [-6.470874394324257e-18, 6.470874394324257e-18, 5.5525332998086805], 'properties': {'magmom': 0.057, 'charge': 8.42, 'forces': [-0.0, -0.0, 0.00231399]}, 'label': 'Tm'}, {'species': [{'element': 'Np', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 3.917, 'charge': 13.112, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Np'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [0.0, 0.0, 8.24171388], 'properties': {'magmom': -0.085, 'charge': 3.768, 'forces': [0.0, 0.0, -0.0]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.8289088, 0.8289088, 0.0], 'xyz': [-6.949124076635371e-17, 6.949124076635371e-17, 13.66325832442829], 'properties': {'magmom': -0.004, 'charge': 3.782, 'forces': [-0.0, -0.0, -0.00031105]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.1710912, 0.1710912, 0.0], 'xyz': [1.3980089535095885e-17, -1.3980089535095885e-17, 2.8201694355717124], 'properties': {'magmom': -0.004, 'charge': 3.782, 'forces': [0.0, 0.0, 0.00031105]}, 'label': 'S'}]}
| 4
|
0.014926
| -0.639328
|
agm005553766
|
Ac2Cd2Au3
|
['Ac', 'Cd', 'Au']
| 63
| 0
| 0
| 14
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.2836471, 0.0, -1.02126929], [0.0, 8.2402651, 0.0], [0.25185468, 0.0, 10.55075799]], 'pbc': [True, True, True], 'a': 4.403705648659491, 'b': 8.2402651, 'c': 10.553763544034267, 'alpha': 90.0, 'beta': 102.04219215914476, 'gamma': 90.0, 'volume': 374.54423658434337}, 'properties': {}, 'sites': [{'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.14970506, 0.25, 0.29941113], 'xyz': [0.7166917404589144, 2.060066275, 3.0061251918068215], 'properties': {'magmom': 0.0, 'charge': 8.274, 'forces': [0.00032447, 0.0, 0.00136097]}, 'label': 'Ac'}, {'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.85029494, 0.75, 0.70058887], 'xyz': [3.8188100395410856, 6.180198825, 6.523363508193179], 'properties': {'magmom': 0.0, 'charge': 8.274, 'forces': [-0.00032447, 0.0, -0.00136097]}, 'label': 'Ac'}, {'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.94183447, 0.25, 0.88366793], 'xyz': [4.257042399831949, 2.060066275, 8.361499852479835], 'properties': {'magmom': -0.0, 'charge': 8.143, 'forces': [0.00045045, 0.0, 0.00188939]}, 'label': 'Ac'}, {'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.05816553, 0.75, 0.11633207], 'xyz': [0.2784593801680506, 6.180198825, 1.1679888475201654], 'properties': {'magmom': -0.0, 'charge': 8.143, 'forces': [-0.00045045, 0.0, -0.00188939]}, 'label': 'Ac'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.69081566, 0.94101335, 0.38163031], 'xyz': [3.055325878196937, 7.7541994666390845, 3.320980223849595], 'properties': {'magmom': -0.0, 'charge': 10.338, 'forces': [-0.00014569, -0.00523695, -0.0006111]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.30918434, 0.05898665, 0.61836969], 'xyz': [1.4801759018030631, 0.486065633360915, 6.208508476150404], 'properties': {'magmom': -0.0, 'charge': 10.338, 'forces': [0.00014569, 0.00523695, 0.0006111]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.30918434, 0.44101335, 0.61836969], 'xyz': [1.4801759018030631, 3.6340669166390853, 6.208508476150404], 'properties': {'magmom': -0.0, 'charge': 10.338, 'forces': [0.00014569, -0.00523695, 0.0006111]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.69081566, 0.55898665, 0.38163031], 'xyz': [3.055325878196937, 4.606198183360916, 3.320980223849595], 'properties': {'magmom': -0.0, 'charge': 10.338, 'forces': [-0.00014569, 0.00523695, -0.0006111]}, 'label': 'Cd'}, {'species': [{'element': 'Au', 'occu': 1}], 'abc': [0.23199337, 0.75, 0.46398675], 'xyz': [1.1106349610652169, 6.180198825, 4.658484205552025], 'properties': {'magmom': -0.0, 'charge': 9.698, 'forces': [-5.379e-05, 0.0, -0.00022562]}, 'label': 'Au'}, {'species': [{'element': 'Au', 'occu': 1}], 'abc': [0.76800663, 0.25, 0.53601325], 'xyz': [3.424866818934783, 2.060066275, 4.871004494447974], 'properties': {'magmom': -0.0, 'charge': 9.698, 'forces': [5.379e-05, 0.0, 0.00022562]}, 'label': 'Au'}, {'species': [{'element': 'Au', 'occu': 1}], 'abc': [0.56110377, 0.43254124, 0.12220754], 'xyz': [2.4343490780398542, 3.564254484282724, 0.7163441302890213], 'properties': {'magmom': 0.0, 'charge': 9.678, 'forces': [0.00020697, 0.0001921, 0.00086812]}, 'label': 'Au'}, {'species': [{'element': 'Au', 'occu': 1}], 'abc': [0.43889623, 0.56745876, 0.87779246], 'xyz': [2.1011527019601455, 4.676010615717276, 8.813144569710978], 'properties': {'magmom': 0.0, 'charge': 9.678, 'forces': [-0.00020697, -0.0001921, -0.00086812]}, 'label': 'Au'}, {'species': [{'element': 'Au', 'occu': 1}], 'abc': [0.43889623, 0.93254124, 0.87779246], 'xyz': [2.1011527019601455, 7.684387034282724, 8.813144569710978], 'properties': {'magmom': 0.0, 'charge': 9.678, 'forces': [-0.00020697, 0.0001921, -0.00086812]}, 'label': 'Au'}, {'species': [{'element': 'Au', 'occu': 1}], 'abc': [0.56110377, 0.06745876, 0.12220754], 'xyz': [2.4343490780398542, 0.555878065717276, 0.7163441302890213], 'properties': {'magmom': 0.0, 'charge': 9.678, 'forces': [0.00020697, -0.0001921, 0.00086812]}, 'label': 'Au'}]}
| 5
|
0.013882
| 0.012653
|
agm005933934
|
Pr12SmHo3
|
['Pr', 'Sm', 'Ho']
| 123
| 0.0037
| 0
| 16
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.19658791, 0.0, 0.0], [0.0, 5.19658791, 0.0], [0.0, 0.0, 20.72483676]], 'pbc': [True, True, True], 'a': 5.19658791, 'b': 5.19658791, 'c': 20.72483676, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 559.664391190464}, 'properties': {}, 'sites': [{'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [2.598293955, 2.598293955, 0.0], 'properties': {'magmom': 0.0, 'charge': 8.866, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Pr'}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.5, 0.5, 0.25107087], 'xyz': [2.598293955, 2.598293955, 5.203402795941181], 'properties': {'magmom': -0.0, 'charge': 8.873, 'forces': [0.0, -0.0, 0.00812806]}, 'label': 'Pr'}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [2.598293955, 2.598293955, 10.36241838], 'properties': {'magmom': -0.0, 'charge': 8.872, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Pr'}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.5, 0.5, 0.74892913], 'xyz': [2.598293955, 2.598293955, 15.521433964058819], 'properties': {'magmom': -0.0, 'charge': 8.873, 'forces': [-0.0, 0.0, -0.00812806]}, 'label': 'Pr'}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.5, 0.0, 0.12624735], 'xyz': [2.598293955, 0.0, 2.616455720132586], 'properties': {'magmom': 0.0, 'charge': 8.87, 'forces': [-0.0, 0.0, 0.00734468]}, 'label': 'Pr'}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.5, 0.0, 0.3753901], 'xyz': [2.598293955, 0.0, 7.779898543820075], 'properties': {'magmom': 0.0, 'charge': 8.873, 'forces': [0.0, 0.0, 0.00296322]}, 'label': 'Pr'}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.5, 0.0, 0.6246099], 'xyz': [2.598293955, 0.0, 12.944938216179924], 'properties': {'magmom': 0.0, 'charge': 8.873, 'forces': [-0.0, 0.0, -0.00296322]}, 'label': 'Pr'}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.5, 0.0, 0.87375265], 'xyz': [2.598293955, 0.0, 18.108381039867414], 'properties': {'magmom': 0.0, 'charge': 8.87, 'forces': [0.0, -0.0, -0.00734468]}, 'label': 'Pr'}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.0, 0.5, 0.12624735], 'xyz': [0.0, 2.598293955, 2.616455720132586], 'properties': {'magmom': 0.0, 'charge': 8.87, 'forces': [-0.0, 0.0, 0.00734468]}, 'label': 'Pr'}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.0, 0.5, 0.3753901], 'xyz': [0.0, 2.598293955, 7.779898543820075], 'properties': {'magmom': 0.0, 'charge': 8.873, 'forces': [0.0, -0.0, 0.00296322]}, 'label': 'Pr'}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.0, 0.5, 0.6246099], 'xyz': [0.0, 2.598293955, 12.944938216179924], 'properties': {'magmom': 0.0, 'charge': 8.873, 'forces': [-0.0, -0.0, -0.00296322]}, 'label': 'Pr'}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.0, 0.5, 0.87375265], 'xyz': [0.0, 2.598293955, 18.108381039867414], 'properties': {'magmom': 0.0, 'charge': 8.87, 'forces': [0.0, -0.0, -0.00734468]}, 'label': 'Pr'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 9.039, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Sm'}, {'species': [{'element': 'Ho', 'occu': 1}], 'abc': [0.0, 0.0, 0.25097633], 'xyz': [0.0, 0.0, 5.201443469873891], 'properties': {'magmom': 0.0, 'charge': 7.895, 'forces': [0.0, 0.0, -0.00105849]}, 'label': 'Ho'}, {'species': [{'element': 'Ho', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [0.0, 0.0, 10.36241838], 'properties': {'magmom': -0.0, 'charge': 7.894, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Ho'}, {'species': [{'element': 'Ho', 'occu': 1}], 'abc': [0.0, 0.0, 0.74902367], 'xyz': [0.0, 0.0, 15.523393290126108], 'properties': {'magmom': 0.0, 'charge': 7.895, 'forces': [0.0, 0.0, 0.00105849]}, 'label': 'Ho'}]}
| 8
|
0.02671
| -0.18314
|
agm003302213
|
Tb2Co2Ni15
|
['Tb', 'Co', 'Ni']
| 166
| 0
| 0
| 19
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.26085456, -0.01665298, -0.01483878], [0.7957397, 6.21010269, -0.01483878], [0.7957397, 0.69840686, 6.17072309]], 'pbc': [True, True, True], 'a': 6.260894291761167, 'b': 6.260894287551357, 'c': 6.260894286418698, 'alpha': 82.85023347838872, 'beta': 82.85023350724792, 'gamma': 82.85023346237706, 'volume': 240.13303908639892}, 'properties': {}, 'sites': [{'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.34142887, 0.34142887, 0.34142887], 'xyz': [2.681013510825425, 2.353078800897176, 2.0967302359264512], 'properties': {'magmom': -0.14, 'charge': 8.032, 'forces': [0.00169317, 0.00148607, 0.00132417]}, 'label': 'Tb'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.65857113, 0.65857113, 0.65857113], 'xyz': [5.1713204491745755, 4.538777769102824, 4.044315294073549], 'properties': {'magmom': -0.14, 'charge': 8.032, 'forces': [-0.00169317, -0.00148607, -0.00132417]}, 'label': 'Tb'}, {'species': [{'element': 'Co', 'occu': 1}], 'abc': [0.09322771, 0.09322771, 0.09322771], 'xyz': [0.7320551132460317, 0.6425120056695547, 0.5725156117676363], 'properties': {'magmom': 1.755, 'charge': 8.102, 'forces': [-0.00344911, -0.00302723, -0.00269744]}, 'label': 'Co'}, {'species': [{'element': 'Co', 'occu': 1}], 'abc': [0.90677229, 0.90677229, 0.90677229], 'xyz': [7.120278846753968, 6.249344564330445, 5.568529918232364], 'properties': {'magmom': 1.755, 'charge': 8.102, 'forces': [0.00344911, 0.00302723, 0.00269744]}, 'label': 'Co'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [3.13042728, -0.00832649, -0.00741939], 'properties': {'magmom': 0.525, 'charge': 14.592, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Ni'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [0.39786985, 0.34920343, 3.085361545], 'properties': {'magmom': 0.525, 'charge': 14.592, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Ni'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.0, 0.5, 0.0], 'xyz': [0.39786985, 3.105051345, -0.00741939], 'properties': {'magmom': 0.525, 'charge': 14.592, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Ni'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.0, 0.70469317, 0.29530683], 'xyz': [0.7957397, 4.5824612665184805, 1.8117998875985724], 'properties': {'magmom': 0.433, 'charge': 14.544, 'forces': [0.0, -0.00012199, 0.0001369]}, 'label': 'Ni'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.70469317, 0.29530683, 0.0], 'xyz': [4.646968815107506, 1.8221504980922263, -0.01483878], 'properties': {'magmom': 0.433, 'charge': 14.544, 'forces': [-0.00012096, 0.00013781, -0.0]}, 'label': 'Ni'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.29530683, 0.0, 0.70469317], 'xyz': [2.409625444892494, 0.48724480538929277, 4.344084422401428], 'properties': {'magmom': 0.433, 'charge': 14.544, 'forces': [0.00012096, -1.583e-05, -0.0001369]}, 'label': 'Ni'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.29530683, 0.70469317, 0.0], 'xyz': [2.409625444892494, 4.371299211907774, -0.01483878], 'properties': {'magmom': 0.433, 'charge': 14.544, 'forces': [0.00012096, -0.00013781, -0.0]}, 'label': 'Ni'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.70469317, 0.0, 0.29530683], 'xyz': [4.646968815107506, 0.1945090746107072, 1.8117998875985724], 'properties': {'magmom': 0.433, 'charge': 14.544, 'forces': [-0.00012096, 1.583e-05, 0.0001369]}, 'label': 'Ni'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.0, 0.29530683, 0.70469317], 'xyz': [0.7957397, 2.3260482834815193, 4.344084422401428], 'properties': {'magmom': 0.433, 'charge': 14.544, 'forces': [0.0, 0.00012199, -0.0001369]}, 'label': 'Ni'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.1528012, 0.65658428, 0.65658428], 'xyz': [2.001606445777304, 4.533474173432298, 4.039589484054111], 'properties': {'magmom': 0.469, 'charge': 14.537, 'forces': [-0.00194796, -0.0007669, -0.00068335]}, 'label': 'Ni'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.65658428, 0.65658428, 0.1528012], 'xyz': [4.754838842501872, 4.173239124852791, 0.9234080736549513], 'properties': {'magmom': 0.469, 'charge': 14.537, 'forces': [-0.00101314, -0.00088921, -0.00174141]}, 'label': 'Ni'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.65658428, 0.1528012, 0.65658428], 'xyz': [4.754838842501872, 1.3965400235922345, 4.039589484054111], 'properties': {'magmom': 0.469, 'charge': 14.537, 'forces': [-0.00101314, -0.001832, -0.00068335]}, 'label': 'Ni'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.8471988, 0.34341572, 0.34341572], 'xyz': [5.850727514222696, 2.358382396567702, 2.101456045945889], 'properties': {'magmom': 0.469, 'charge': 14.537, 'forces': [0.00194796, 0.0007669, 0.00068335]}, 'label': 'Ni'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.34341572, 0.34341572, 0.8471988], 'xyz': [3.097495117498127, 2.7186174451472094, 5.217637456345049], 'properties': {'magmom': 0.469, 'charge': 14.537, 'forces': [0.00101314, 0.00088921, 0.00174141]}, 'label': 'Ni'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.34341572, 0.8471988, 0.34341572], 'xyz': [3.097495117498127, 5.495316546407766, 2.101456045945889], 'properties': {'magmom': 0.469, 'charge': 14.537, 'forces': [0.00101314, 0.001832, 0.00068335]}, 'label': 'Ni'}]}
| 5
|
0
| -1.208433
|
agm071444928
|
CeGeBr6
|
['Ce', 'Ge', 'Br']
| 212
| 0.8597
| 0.8597
| 32
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[11.77243639, 0.0, 0.0], [0.0, 11.77243639, 0.0], [0.0, 0.0, 11.77243639]], 'pbc': [True, True, True], 'a': 11.77243639, 'b': 11.77243639, 'c': 11.77243639, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 1631.545003131182}, 'properties': {}, 'sites': [{'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.625, 0.625, 0.625], 'xyz': [7.357772743749999, 7.357772743749999, 7.357772743749999], 'properties': {'magmom': -0.0, 'charge': 9.172, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Ce'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.875, 0.375, 0.125], 'xyz': [10.30088184125, 4.41466364625, 1.47155454875], 'properties': {'magmom': -0.0, 'charge': 9.172, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Ce'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.375, 0.125, 0.875], 'xyz': [4.41466364625, 1.47155454875, 10.30088184125], 'properties': {'magmom': -0.0, 'charge': 9.172, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Ce'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.125, 0.875, 0.375], 'xyz': [1.47155454875, 10.30088184125, 4.41466364625], 'properties': {'magmom': -0.0, 'charge': 9.172, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Ce'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.125, 0.125, 0.125], 'xyz': [1.47155454875, 1.47155454875, 1.47155454875], 'properties': {'magmom': 0.0, 'charge': 11.974, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.375, 0.875, 0.625], 'xyz': [4.41466364625, 10.30088184125, 7.357772743749999], 'properties': {'magmom': 0.0, 'charge': 11.974, 'forces': [0.0, -0.0, 0.0]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.875, 0.625, 0.375], 'xyz': [10.30088184125, 7.357772743749999, 4.41466364625], 'properties': {'magmom': 0.0, 'charge': 11.974, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.625, 0.375, 0.875], 'xyz': [7.357772743749999, 4.41466364625, 10.30088184125], 'properties': {'magmom': 0.0, 'charge': 11.974, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Ge'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.63653346, 0.3730456, 0.11284837], 'xyz': [7.493549667956609, 4.391655596569383, 1.3285002575401843], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [-0.00175975, 2.862e-05, -0.0010084]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.86346654, 0.6269544, 0.61284837], 'xyz': [10.16510491704339, 7.380780793430616, 7.214718452540184], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [0.00175975, -2.862e-05, -0.0010084]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.36346654, 0.8730456, 0.38715163], 'xyz': [4.27888672204339, 10.277873791569384, 4.557717937459816], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [0.00175975, 2.862e-05, 0.0010084]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.13653346, 0.1269544, 0.88715163], 'xyz': [1.6073314729566093, 1.494562598430616, 10.443936132459815], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [-0.00175975, -2.862e-05, 0.0010084]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.11284837, 0.63653346, 0.3730456], 'xyz': [1.3285002575401843, 7.493549667956609, 4.391655596569383], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [-0.0010084, -0.00175975, 2.862e-05]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.61284837, 0.86346654, 0.6269544], 'xyz': [7.214718452540184, 10.16510491704339, 7.380780793430616], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [-0.0010084, 0.00175975, -2.862e-05]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.38715163, 0.36346654, 0.8730456], 'xyz': [4.557717937459816, 4.27888672204339, 10.277873791569384], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [0.0010084, 0.00175975, 2.862e-05]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.88715163, 0.13653346, 0.1269544], 'xyz': [10.443936132459815, 1.6073314729566093, 1.494562598430616], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [0.0010084, -0.00175975, -2.862e-05]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.3730456, 0.11284837, 0.63653346], 'xyz': [4.391655596569383, 1.3285002575401843, 7.493549667956609], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [2.862e-05, -0.0010084, -0.00175975]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.6269544, 0.61284837, 0.86346654], 'xyz': [7.380780793430616, 7.214718452540184, 10.16510491704339], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [-2.862e-05, -0.0010084, 0.00175975]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.8730456, 0.38715163, 0.36346654], 'xyz': [10.277873791569384, 4.557717937459816, 4.27888672204339], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [2.862e-05, 0.0010084, 0.00175975]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.1269544, 0.88715163, 0.13653346], 'xyz': [1.494562598430616, 10.443936132459815, 1.6073314729566093], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [-2.862e-05, 0.0010084, -0.00175975]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.6230456, 0.38653346, 0.63715163], 'xyz': [7.334764694069383, 4.550440570456609, 7.500827034959815], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [2.862e-05, -0.00175975, 0.0010084]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.8769544, 0.61346654, 0.13715163], 'xyz': [10.323889890930616, 7.22199581954339, 1.6146088399598155], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [-2.862e-05, 0.00175975, 0.0010084]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.1230456, 0.11346654, 0.36284837], 'xyz': [1.448546499069384, 1.3357776245433906, 4.271609355040184], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [2.862e-05, 0.00175975, -0.0010084]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.3769544, 0.88653346, 0.86284837], 'xyz': [4.437671695930616, 10.436658765456608, 10.157827550040183], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [-2.862e-05, -0.00175975, -0.0010084]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.88653346, 0.86284837, 0.3769544], 'xyz': [10.436658765456608, 10.157827550040183, 4.437671695930616], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [-0.00175975, -0.0010084, -2.862e-05]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.11346654, 0.36284837, 0.1230456], 'xyz': [1.3357776245433906, 4.271609355040184, 1.448546499069384], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [0.00175975, -0.0010084, 2.862e-05]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.61346654, 0.13715163, 0.8769544], 'xyz': [7.22199581954339, 1.6146088399598155, 10.323889890930616], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [0.00175975, 0.0010084, -2.862e-05]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.38653346, 0.63715163, 0.6230456], 'xyz': [4.550440570456609, 7.500827034959815, 7.334764694069383], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [-0.00175975, 0.0010084, 2.862e-05]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.36284837, 0.1230456, 0.11346654], 'xyz': [4.271609355040184, 1.448546499069384, 1.3357776245433906], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [-0.0010084, 2.862e-05, 0.00175975]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.86284837, 0.3769544, 0.88653346], 'xyz': [10.157827550040183, 4.437671695930616, 10.436658765456608], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [-0.0010084, -2.862e-05, -0.00175975]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.63715163, 0.6230456, 0.38653346], 'xyz': [7.500827034959815, 7.334764694069383, 4.550440570456609], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [0.0010084, 2.862e-05, -0.00175975]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.13715163, 0.8769544, 0.61346654], 'xyz': [1.6146088399598155, 10.323889890930616, 7.22199581954339], 'properties': {'magmom': 0.0, 'charge': 4.85, 'forces': [0.0010084, -2.862e-05, 0.00175975]}, 'label': 'Br'}]}
| 3
|
0.060049
| -1.818671
|
agm004891666
|
RbAg2PtF8
|
['Rb', 'Ag', 'Pt', 'F']
| 2
| 0.3485
| 0.2856
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.83145766, -0.26363931, 0.20732461], [-0.24178565, 5.52586731, 0.21901979], [0.38122523, 0.35943717, 7.71081737]], 'pbc': [True, True, True], 'a': 4.8430849982280515, 'b': 5.535489092815936, 'c': 7.728598337904479, 'alpha': 85.1959959379223, 'beta': 84.87169507000037, 'gamma': 95.52166646307121, 'volume': 204.5147038432425}, 'properties': {}, 'sites': [{'species': [{'element': 'Rb', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [0.190612615, 0.179718585, 3.855408685], 'properties': {'magmom': 0.0, 'charge': 7.321, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Rb'}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.4200791, 0.48923624, 0.73575011], 'xyz': [2.191790588116225, 2.857161118779482, 5.867479882289252], 'properties': {'magmom': 0.284, 'charge': 9.277, 'forces': [-0.00045272, 0.00187438, -0.00203761]}, 'label': 'Ag'}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.5799209, 0.51076376, 0.26424989], 'xyz': [2.7791066518837746, 2.764504051220518, 2.2696818877107487], 'properties': {'magmom': 0.284, 'charge': 9.277, 'forces': [0.00045272, -0.00187438, 0.00203761]}, 'label': 'Ag'}, {'species': [{'element': 'Pt', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.041, 'charge': 8.394, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Pt'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.09733038, 0.77007291, 0.18934871], 'xyz': [0.3562395364299226, 4.297719569925885, 1.6488735121626334], 'properties': {'magmom': 0.002, 'charge': 6.04, 'forces': [-0.00351759, -0.00782913, 0.00145346]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.65941293, 0.76762123, 0.01104203], 'xyz': [3.0045353541286115, 4.071894807462968, 0.3899798458594101], 'properties': {'magmom': 0.029, 'charge': 6.031, 'forces': [0.00369979, -0.0018964, 0.00246189]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.83523106, 0.19285122, 0.17986718], 'xyz': [4.057324752190879, 0.91012146209773, 1.6023251633169469], 'properties': {'magmom': 0.02, 'charge': 6.047, 'forces': [-0.00285874, -0.00088659, -0.00488027]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.90266962, 0.22992709, 0.81065129], 'xyz': [4.614657703570077, 1.323945600074115, 6.488288257837366], 'properties': {'magmom': 0.002, 'charge': 6.04, 'forces': [0.00351759, 0.00782913, -0.00145346]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.34058707, 0.23237877, 0.98895797], 'xyz': [1.966361885871389, 1.5497703625370318, 7.747181924140589], 'properties': {'magmom': 0.029, 'charge': 6.031, 'forces': [-0.00369979, 0.0018964, -0.00246189]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.16476894, 0.80714878, 0.82013282], 'xyz': [0.913572487809122, 4.71154370790227, 6.5348366066830526], 'properties': {'magmom': 0.02, 'charge': 6.047, 'forces': [0.00285874, 0.00088659, 0.00488027]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.4804589, 0.72738798, 0.48953094], 'xyz': [2.3320664023673032, 4.068737223190615, 4.0336069919960815], 'properties': {'magmom': 0.145, 'charge': 6.031, 'forces': [0.00251491, 0.00254236, -0.00041405]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.5195411, 0.27261202, 0.51046906], 'xyz': [2.6388308376326965, 1.5529279468093855, 4.103554778003919], 'properties': {'magmom': 0.145, 'charge': 6.031, 'forces': [-0.00251491, -0.00254236, 0.00041405]}, 'label': 'F'}]}
| 7
|
0.04901
| -0.789488
|
agm004849177
|
Ba2TbThBi4
|
['Ba', 'Tb', 'Th', 'Bi']
| 10
| 0
| 0
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.75062644, 0.0, 0.0], [0.0, 8.16961764, 0.12221438], [0.0, -2.87912618, 8.08883687]], 'pbc': [True, True, True], 'a': 4.75062644, 'b': 8.170531729237574, 'c': 8.585956526202121, 'alpha': 108.73552855455837, 'beta': 90.0, 'gamma': 90.0, 'volume': 315.6058485311718}, 'properties': {}, 'sites': [{'species': [{'element': 'Ba', 'occu': 1}], 'abc': [0.5, 0.0, 0.5], 'xyz': [2.37531322, -1.43956309, 4.044418435], 'properties': {'magmom': 0.0, 'charge': 7.92, 'forces': [-0.0, -0.0, -0.0]}, 'label': 'Ba'}, {'species': [{'element': 'Ba', 'occu': 1}], 'abc': [0.0, 0.5, 0.5], 'xyz': [0.0, 2.64524573, 4.105525625], 'properties': {'magmom': 0.0, 'charge': 7.912, 'forces': [-0.0, -0.0, -0.0]}, 'label': 'Ba'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.0, 'charge': 7.584, 'forces': [-0.0, -0.0, -0.0]}, 'label': 'Tb'}, {'species': [{'element': 'Th', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [2.37531322, 4.08480882, 0.06110719], 'properties': {'magmom': -0.0, 'charge': 9.182, 'forces': [-0.0, -0.0, -0.0]}, 'label': 'Th'}, {'species': [{'element': 'Bi', 'occu': 1}], 'abc': [0.5, 0.23539258, 0.21495269], 'xyz': [2.37531322, 1.304191456652687, 1.7674856023989807], 'properties': {'magmom': 0.0, 'charge': 4.02, 'forces': [-0.0, 0.00522268, -0.00336548]}, 'label': 'Bi'}, {'species': [{'element': 'Bi', 'occu': 1}], 'abc': [0.5, 0.76460742, 0.78504731], 'xyz': [2.37531322, 3.9863000033473135, 6.4435656476010195], 'properties': {'magmom': 0.0, 'charge': 4.02, 'forces': [-0.0, -0.00522268, 0.00336548]}, 'label': 'Bi'}, {'species': [{'element': 'Bi', 'occu': 1}], 'abc': [0.0, 0.25845959, 0.78260094], 'xyz': [0.0, -0.14169082915544154, 6.361918816515562], 'properties': {'magmom': 0.0, 'charge': 4.061, 'forces': [-0.0, 0.00039825, 0.00481838]}, 'label': 'Bi'}, {'species': [{'element': 'Bi', 'occu': 1}], 'abc': [0.0, 0.74154041, 0.21739906], 'xyz': [0.0, 5.432182289155442, 1.849132433484438], 'properties': {'magmom': 0.0, 'charge': 4.061, 'forces': [0.0, -0.00039825, -0.00481838]}, 'label': 'Bi'}]}
| 6
|
0.012052
| -0.722629
|
agm005757782
|
La6CN2
|
['La', 'C', 'N']
| 12
| 0.0015
| 0
| 9
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.6199782, 0.0, -0.82943641], [-0.52466234, 7.4740572, -2.28982711], [0.16277833, -0.40751343, 9.0246302]], 'pbc': [True, True, True], 'a': 3.713786063669921, 'b': 7.834545921339479, 'c': 9.035292702901218, 'alpha': 109.64320205547219, 'beta': 101.85967871510297, 'gamma': 90.00000050317618, 'volume': 241.62354568120983}, 'properties': {}, 'sites': [{'species': [{'element': 'La', 'occu': 1}], 'abc': [0.34353201, 0.89819902, 0.68706402], 'xyz': [0.8841663213619617, 6.433203037044155, 3.858840280959488], 'properties': {'magmom': 0.053, 'charge': 8.652, 'forces': [-0.00065873, 0.00208652, -0.00287493]}, 'label': 'La'}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.01472656, 0.23913796, 0.02945412], 'xyz': [-0.06736236305021481, 1.7753278422624805, -0.2939867880297212], 'properties': {'magmom': 0.012, 'charge': 8.672, 'forces': [-0.00034519, 0.00152668, -0.00150655]}, 'label': 'La'}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.68026421, 0.56659916, 0.36052842], 'xyz': [2.223954583437726, 4.087874358265271, 1.3919856458251707], 'properties': {'magmom': 0.033, 'charge': 8.664, 'forces': [-0.00042433, -0.0006416, -0.00185193]}, 'label': 'La'}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.98527344, 0.76086204, 0.97054588], 'xyz': [3.3254565530502145, 5.29121592773752, 6.199353468029722], 'properties': {'magmom': 0.012, 'charge': 8.672, 'forces': [0.00034519, -0.00152668, 0.00150655]}, 'label': 'La'}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.65646799, 0.10180098, 0.31293598], 'xyz': [2.3739278686380385, 0.6333407329558446, 2.0465263990405127], 'properties': {'magmom': 0.053, 'charge': 8.652, 'forces': [0.00065873, -0.00208652, 0.00287493]}, 'label': 'La'}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.31973579, 0.43340084, 0.63947158], 'xyz': [1.0341396065622739, 2.9786694117347285, 4.513381034174831], 'properties': {'magmom': 0.033, 'charge': 8.664, 'forces': [0.00042433, 0.0006416, 0.00185193]}, 'label': 'La'}, {'species': [{'element': 'C', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [1.8099891, 0.0, -0.414718205], 'properties': {'magmom': -0.004, 'charge': 2.277, 'forces': [0.0, -0.0, -0.0]}, 'label': 'C'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.83203066, 0.66631863, 0.66406131], 'xyz': [2.77043535038963, 4.7094896518772424, 3.777036766365173], 'properties': {'magmom': 0.003, 'charge': 3.612, 'forces': [-0.00054758, 0.00378515, -0.00238985]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.16796934, 0.33368137, 0.33593869], 'xyz': [0.4876588396103698, 2.357054118122757, 2.128329913634828], 'properties': {'magmom': 0.003, 'charge': 3.612, 'forces': [0.00054758, -0.00378515, 0.00238985]}, 'label': 'N'}]}
| 5
|
0.012204
| -0.118985
|
agm005700612
|
Tl3(SnAu)4
|
['Tl', 'Sn', 'Au']
| 71
| 0
| 0
| 11
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.37953042, 1e-08, -1.08941836], [-0.96793555, 6.88998024, -3.89116387], [-0.06578036, 0.50882525, 9.08326265]], 'pbc': [True, True, True], 'a': 4.512994467403042, 'b': 7.971818061128694, 'c': 9.097740959143886, 'alpha': 115.98408665009406, 'beta': 104.36086875760583, 'gamma': 89.99999642494797, 'volume': 282.80027083420066}, 'properties': {}, 'sites': [{'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.10480292, 0.10480292, 0.20960583], 'xyz': [0.3437571572775216, 0.8287427877935375, 1.3819252458571378], 'properties': {'magmom': -0.0, 'charge': 11.173, 'forces': [0.0005585, 0.00134646, 0.00224521]}, 'label': 'Tl'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.89519708, 0.89519708, 0.79039417], 'xyz': [3.0020573527224785, 6.570062712206463, 2.7207551741428615], 'properties': {'magmom': -0.0, 'charge': 11.173, 'forces': [-0.0005585, -0.00134646, -0.00224521]}, 'label': 'Tl'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.0, 0.5, 0.0], 'xyz': [-0.483967775, 3.44499012, -1.945581935], 'properties': {'magmom': 0.0, 'charge': 11.144, 'forces': [-0.0, 0.0, 0.0]}, 'label': 'Tl'}, {'species': [{'element': 'Sn', 'occu': 1}], 'abc': [0.32793671, 0.1264033, 0.65587442], 'xyz': [1.2707148941100121, 1.204641708275264, 5.108363395475646], 'properties': {'magmom': 0.0, 'charge': 12.184, 'forces': [-0.00126407, 0.00033897, -0.00508164]}, 'label': 'Sn'}, {'species': [{'element': 'Sn', 'occu': 1}], 'abc': [0.67206329, 0.47052888, 0.34412558], 'xyz': [2.465243287928989, 3.4170344765448593, 0.562719962868017], 'properties': {'magmom': 0.0, 'charge': 12.184, 'forces': [0.00055331, 0.00472038, 0.00222434]}, 'label': 'Sn'}, {'species': [{'element': 'Sn', 'occu': 1}], 'abc': [0.67206329, 0.8735967, 0.34412558], 'xyz': [2.075099615889988, 6.194163791724736, -1.0056829754756464], 'properties': {'magmom': 0.0, 'charge': 12.184, 'forces': [0.00126407, -0.00033897, 0.00508164]}, 'label': 'Sn'}, {'species': [{'element': 'Sn', 'occu': 1}], 'abc': [0.32793671, 0.52947112, 0.65587442], 'xyz': [0.8805712220710112, 3.9817710234551407, 3.5399604571319827], 'properties': {'magmom': 0.0, 'charge': 12.184, 'forces': [-0.00055331, -0.00472038, -0.00222434]}, 'label': 'Sn'}, {'species': [{'element': 'Au', 'occu': 1}], 'abc': [0.22181177, 0.72181177, 0.44362355], 'xyz': [0.24358240481414187, 5.19899569825218, 0.9792155273085603], 'properties': {'magmom': -0.0, 'charge': 9.678, 'forces': [-0.00060103, -0.001449, -0.0024162]}, 'label': 'Au'}, {'species': [{'element': 'Au', 'occu': 1}], 'abc': [0.77818823, 0.27818823, 0.55637645], 'xyz': [3.1022321051858586, 2.19980980174782, 3.1234648926914397], 'properties': {'magmom': -0.0, 'charge': 9.678, 'forces': [0.00060103, 0.001449, 0.0024162]}, 'label': 'Au'}, {'species': [{'element': 'Au', 'occu': 1}], 'abc': [0.5, 0.78355348, 0.0], 'xyz': [1.431335941381786, 5.398667999183235, -3.593644171588768], 'properties': {'magmom': -0.0, 'charge': 9.628, 'forces': [0.00048929, -0.00348288, 0.00196698]}, 'label': 'Au'}, {'species': [{'element': 'Au', 'occu': 1}], 'abc': [0.5, 0.21644652, 1.0], 'xyz': [1.914478568618214, 2.000137500816765, 7.696324591588768], 'properties': {'magmom': -0.0, 'charge': 9.628, 'forces': [-0.00048929, 0.00348288, -0.00196698]}, 'label': 'Au'}]}
| 5
|
0.039988
| -0.654863
|
agm006464581
|
Sr2Ho2Sn2H
|
['Sr', 'Ho', 'Sn', 'H']
| 139
| 0
| 0
| 7
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[-2.39460938, 2.39460938, 8.79735457], [2.39460938, -2.39460938, 8.79735457], [2.39460938, 2.39460938, -8.79735457]], 'pbc': [True, True, True], 'a': 9.426651345831553, 'b': 9.426651345831553, 'c': 9.426651345831553, 'alpha': 150.56830728796822, 'beta': 150.56830728796822, 'gamma': 42.107824656111006, 'volume': 201.78154650105535}, 'properties': {}, 'sites': [{'species': [{'element': 'Sr', 'occu': 1}], 'abc': [0.17647095, 0.17647095, 0.0], 'xyz': [1.6089970765641227e-17, -1.6089970765641227e-17, 3.1049550369094825], 'properties': {'magmom': 0.0, 'charge': 7.969, 'forces': [-0.0, -0.0, 0.00191819]}, 'label': 'Sr'}, {'species': [{'element': 'Sr', 'occu': 1}], 'abc': [0.82352905, 0.82352905, 0.0], 'xyz': [-8.25537324821255e-17, 8.25537324821255e-17, 14.489754103090515], 'properties': {'magmom': 0.0, 'charge': 7.969, 'forces': [0.0, 0.0, -0.00191819]}, 'label': 'Sr'}, {'species': [{'element': 'Ho', 'occu': 1}], 'abc': [0.0, 0.5, 0.5], 'xyz': [2.39460938, 0.0, 0.0], 'properties': {'magmom': 0.018, 'charge': 8.07, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Ho'}, {'species': [{'element': 'Ho', 'occu': 1}], 'abc': [0.5, 0.0, 0.5], 'xyz': [0.0, 2.39460938, 0.0], 'properties': {'magmom': 0.018, 'charge': 8.07, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Ho'}, {'species': [{'element': 'Sn', 'occu': 1}], 'abc': [0.37732499, 0.37732499, 0.0], 'xyz': [2.830033264456517e-17, -2.830033264456517e-17, 6.638923450303409], 'properties': {'magmom': -0.0, 'charge': 12.384, 'forces': [-0.0, -0.0, 3.629e-05]}, 'label': 'Sn'}, {'species': [{'element': 'Sn', 'occu': 1}], 'abc': [0.62267501, 0.62267501, 0.0], 'xyz': [-6.395111674112289e-18, 6.395111674112289e-18, 10.955785689696592], 'properties': {'magmom': -0.0, 'charge': 12.384, 'forces': [-0.0, -0.0, -3.629e-05]}, 'label': 'Sn'}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 0.52, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'H'}]}
| 4
|
0.037142
| -0.423132
|
agm005957925
|
SmCd5Pt2
|
['Sm', 'Cd', 'Pt']
| 71
| 0
| 0
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.8615709, -0.0, 1.27825583], [1.44845349, 6.46728537, 2.09623789], [-0.15251314, -0.48200958, 6.9327065]], 'pbc': [True, True, True], 'a': 4.0676366335571075, 'b': 6.951115799724593, 'c': 6.951115946970435, 'alpha': 76.60389782216379, 'beta': 72.98699922589408, 'gamma': 72.98699471598468, 'volume': 177.40670895221228}, 'properties': {}, 'sites': [{'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.0, 'charge': 8.87, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Sm'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.0, 0.5, 0.5], 'xyz': [0.647970175, 2.992637895, 4.514472195], 'properties': {'magmom': 0.0, 'charge': 10.342, 'forces': [0.0, -0.0, 0.0]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.65243376, 0.53548691, 0.15964456], 'xyz': [3.270699212302881, 3.386196451554622, 3.063254086551481], 'properties': {'magmom': -0.0, 'charge': 10.327, 'forces': [-0.0028005, -0.00706689, 0.00846022]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.34756624, 0.46451309, 0.84035544], 'xyz': [1.8868120376971187, 2.599079338445378, 7.243946133448519], 'properties': {'magmom': -0.0, 'charge': 10.327, 'forces': [0.0028005, 0.00706689, -0.00846022]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.34756624, 0.84035544, 0.46451309], 'xyz': [2.488523098187899, 5.21091868329651, 5.426196405364886], 'properties': {'magmom': -0.0, 'charge': 10.327, 'forces': [-0.00127531, -0.01062494, 0.00385268]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.65243376, 0.15964456, 0.53548691], 'xyz': [2.668988151812101, 0.7743571067034892, 4.881003814635115], 'properties': {'magmom': -0.0, 'charge': 10.327, 'forces': [0.00127531, 0.01062494, -0.00385268]}, 'label': 'Cd'}, {'species': [{'element': 'Pt', 'occu': 1}], 'abc': [0.71690659, 0.78309341, 0.78309341], 'xyz': [3.783227973800324, 4.687030028181543, 7.986896879298389], 'properties': {'magmom': -0.0, 'charge': 8.78, 'forces': [0.00313142, -0.0073052, -0.00945993]}, 'label': 'Pt'}, {'species': [{'element': 'Pt', 'occu': 1}], 'abc': [0.28309341, 0.21690659, 0.21690659], 'xyz': [1.3742832761996755, 1.2982457618184562, 2.3203033407016105], 'properties': {'magmom': -0.0, 'charge': 8.78, 'forces': [-0.00313142, 0.0073052, 0.00945993]}, 'label': 'Pt'}]}
| 4
|
0.097771
| -2.26947
|
agm004899814
|
Y2AgOsO8
|
['Y', 'Ag', 'Os', 'O']
| 12
| 0
| 0
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.91017984, -0.13045724, -0.10981015], [-0.11235149, 4.90833659, 0.101531], [-0.14472147, 0.16281838, 7.04563255]], 'pbc': [True, True, True], 'a': 4.913139874016805, 'b': 4.9106719990240695, 'c': 7.0489993728446505, 'alpha': 87.46540908176561, 'beta': 92.491510295921, 'gamma': 92.85838062959198, 'volume': 169.54697315291205}, 'properties': {}, 'sites': [{'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.47456843, 0.52517688, 0.74216162], 'xyz': [2.163805212080918, 2.6366715614236815, 5.230207370552446], 'properties': {'magmom': 0.0, 'charge': 9.082, 'forces': [0.0007179, -0.00065701, 0.00196299]}, 'label': 'Y'}, {'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.52543157, 0.47482312, 0.25783838], 'xyz': [2.489301667919081, 2.3040261685763186, 1.8071460294475532], 'properties': {'magmom': 0.0, 'charge': 9.082, 'forces': [-0.0007179, 0.00065701, -0.00196299]}, 'label': 'Y'}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [-0.072360735, 0.08140919, 3.522816275], 'properties': {'magmom': 0.0, 'charge': 9.359, 'forces': [-0.0, 0.0, 0.0]}, 'label': 'Ag'}, {'species': [{'element': 'Os', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 12.673, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Os'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.20815556, 0.79018132, 0.16793514], 'xyz': [0.9089993652982877, 3.878663413282118, 1.240579595006793], 'properties': {'magmom': 0.0, 'charge': 4.987, 'forces': [0.00429463, 0.00057963, -0.00094964]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.72107519, 0.72221349, 0.99977743], 'xyz': [3.314777840020147, 3.6135795611518873, 7.0382100866413575], 'properties': {'magmom': 0.0, 'charge': 5.029, 'forces': [-0.00079053, -0.00034298, 0.00093988]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.84692101, 0.15339653, 0.21489859], 'xyz': [4.110199700822381, 0.6774242638035045, 1.436670480594283], 'properties': {'magmom': -0.0, 'charge': 4.976, 'forces': [-0.00093613, 0.00093849, 0.00284341]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.79184444, 0.20981868, 0.83206486], 'xyz': [3.744107514701712, 1.0620343167178825, 5.796773804993207], 'properties': {'magmom': 0.0, 'charge': 4.987, 'forces': [-0.00429463, -0.00057963, 0.00094964]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.27892481, 0.27778651, 0.00022257], 'xyz': [1.3383290399798526, 1.327118168848113, -0.0008566866413580047], 'properties': {'magmom': 0.0, 'charge': 5.029, 'forces': [0.00079053, 0.00034298, -0.00093988]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.15307899, 0.84660347, 0.78510141], 'xyz': [0.5429071791776185, 4.2632734661964955, 5.600682919405717], 'properties': {'magmom': -0.0, 'charge': 4.976, 'forces': [0.00093613, -0.00093849, -0.00284341]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.69863648, 0.6989772, 0.49998812], 'xyz': [3.2795406139795986, 3.4210804351092787, 3.516983050314234], 'properties': {'magmom': -0.0, 'charge': 4.994, 'forces': [9.786e-05, 0.00116593, -0.00014587]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.30136352, 0.3010228, 0.50001188], 'xyz': [1.373566266020401, 1.5196172948907214, 3.5203703496857655], 'properties': {'magmom': -0.0, 'charge': 4.994, 'forces': [-9.786e-05, -0.00116593, 0.00014587]}, 'label': 'O'}]}
| 7
|
0.046525
| -0.69819
|
agm005531437
|
Al5Ir2
|
['Al', 'Ir']
| 66
| 0
| 0
| 14
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.33010541, 0.00676862, 0.02222809], [-0.01884888, 5.97630322, 2.70003152], [-0.01980811, 0.47237376, 6.9184185]], 'pbc': [True, True, True], 'a': 5.330156056243852, 'b': 6.557951331525199, 'c': 6.934554338347962, 'alpha': 61.78079951811679, 'beta': 89.92032210874727, 'gamma': 89.99999778410375, 'volume': 213.58636867188994}, 'properties': {}, 'sites': [{'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.49864837, 0.07058739, 0.15449085], 'xyz': [2.6534577096302647, 0.4982042311786412, 1.2705045334819711], 'properties': {'magmom': -0.0, 'charge': 0.759, 'forces': [0.00460146, -0.00407621, -0.00359732]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.00135163, 0.22507825, 0.84550915], 'xyz': [-0.013786080798748202, 1.7445413551967197, 6.457334558899002], 'properties': {'magmom': -0.0, 'charge': 0.759, 'forces': [-0.00457151, -0.00541775, -0.00069195]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.24796825, 0.73314021, 0.52974017], 'xyz': [1.2973848874329887, 4.633381956516731, 5.6499777284787065], 'properties': {'magmom': 0.0, 'charge': 0.78, 'forces': [0.0026461, 0.00406235, -0.00080342]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.25203175, 0.26288039, 0.47025983], 'xyz': [1.329085834800083, 1.7948972324496018, 3.968841831090605], 'properties': {'magmom': 0.0, 'charge': 0.78, 'forces': [-0.00266544, 0.00206829, 0.00357318]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.75203175, 0.26685979, 0.47025983], 'xyz': [3.9940635325670115, 1.8220636434832695, 3.990700381521293], 'properties': {'magmom': 0.0, 'charge': 0.78, 'forces': [-0.0026461, -0.00406235, 0.00080342]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.74796825, 0.73711961, 0.52974017], 'xyz': [3.962362585199917, 4.6605483675503985, 5.671836278909394], 'properties': {'magmom': 0.0, 'charge': 0.78, 'forces': [0.00266544, -0.00206829, -0.00357318]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.99864837, 0.77492175, 0.15449085], 'xyz': [5.305234500798747, 4.71090424480328, 3.1833435511009984], 'properties': {'magmom': -0.0, 'charge': 0.759, 'forces': [0.00457151, 0.00541775, 0.00069195]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.50135163, 0.92941261, 0.84550915], 'xyz': [2.6379907103697353, 5.957241368821358, 8.37017357651803], 'properties': {'magmom': -0.0, 'charge': 0.759, 'forces': [-0.00460146, 0.00407621, 0.00359732]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.75, 0.4993889, 0.0], 'xyz': [3.988166136050568, 2.989575956102258, 1.3650368382381282], 'properties': {'magmom': -0.0, 'charge': 0.771, 'forces': [-6.58e-06, 0.00208653, 0.00094267]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.25, 0.5006111, 1.0], 'xyz': [1.303282283949432, 3.465869643897742, 8.275641271761872], 'properties': {'magmom': -0.0, 'charge': 0.771, 'forces': [6.58e-06, -0.00208653, -0.00094267]}, 'label': 'Al'}, {'species': [{'element': 'Ir', 'occu': 1}], 'abc': [0.50031966, 0.36626673, 0.74858861], 'xyz': [2.6450246833219717, 2.545921127933813, 6.179102154471864], 'properties': {'magmom': 0.0, 'charge': 8.596, 'forces': [-0.00061754, 2.054e-05, 0.0023162]}, 'label': 'Ir'}, {'species': [{'element': 'Ir', 'occu': 1}], 'abc': [0.99968034, 0.11485434, 0.25141139], 'xyz': [5.321256728364127, 0.8119309619170321, 2.0717005344642625], 'properties': {'magmom': 0.0, 'charge': 8.596, 'forces': [0.00061194, 0.0017549, -0.00151407]}, 'label': 'Ir'}, {'species': [{'element': 'Ir', 'occu': 1}], 'abc': [0.49968034, 0.63373327, 0.25141139], 'xyz': [2.6464237366780288, 3.909524472066187, 3.461575955528136], 'properties': {'magmom': 0.0, 'charge': 8.596, 'forces': [0.00061754, -2.054e-05, -0.0023162]}, 'label': 'Ir'}, {'species': [{'element': 'Ir', 'occu': 1}], 'abc': [0.00031966, 0.88514566, 0.74858861], 'xyz': [-0.029808308364127296, 5.6435146380829675, 7.568977575535737], 'properties': {'magmom': 0.0, 'charge': 8.596, 'forces': [-0.00061194, -0.0017549, 0.00151407]}, 'label': 'Ir'}]}
| 4
|
0.038895
| -0.699726
|
agm002177949
|
Tl2Sn(PS3)2
|
['S', 'P', 'Tl', 'Sn']
| 147
| 0.5349
| 0.5114
| 11
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.65589946, -1.2e-06, 0.0], [-3.32794869, 5.76417861, -0.0], [-0.0, -0.0, 7.40818348]], 'pbc': [True, True, True], 'a': 6.655899460000108, 'b': 6.655899453210982, 'c': 7.40818348, 'alpha': 90.0, 'beta': 90.0, 'gamma': 120.00000002609288, 'volume': 284.2208065198248}, 'properties': {}, 'sites': [{'species': [{'element': 'S', 'occu': 1}], 'abc': [0.16092777, 0.34253072, 0.76869851], 'xyz': [-0.06880560346675262, 1.9744080563785753, 5.694659602882615], 'properties': {'magmom': 0.0, 'charge': 3.728, 'forces': [-0.00599991, 0.00252371, 0.00809457]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.65746928, 0.81839705, 0.76869851], 'xyz': [1.6524660352712242, 4.7173859811339645, 5.694659602882615], 'properties': {'magmom': -0.0, 'charge': 3.647, 'forces': [0.00081436, -0.00645793, 0.00809457]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.18160295, 0.83907223, 0.76869851], 'xyz': [-1.5836583518044716, 4.83656198248746, 5.694659602882615], 'properties': {'magmom': -0.0, 'charge': 3.741, 'forces': [0.00518555, 0.00393422, 0.00809457]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.83907223, 0.65746928, 0.23130149], 'xyz': [3.396756373466752, 3.789769353621425, 1.713523877117385], 'properties': {'magmom': -0.0, 'charge': 3.728, 'forces': [0.00599991, -0.00252371, -0.00809457]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.34253072, 0.18160295, 0.23130149], 'xyz': [1.6754847347287756, 1.0467914288660356, 1.713523877117385], 'properties': {'magmom': -0.0, 'charge': 3.647, 'forces': [-0.00081436, 0.00645793, -0.00809457]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.81839705, 0.16092777, 0.23130149], 'xyz': [4.911609121804472, 0.9276154275125397, 1.713523877117385], 'properties': {'magmom': -0.0, 'charge': 3.741, 'forces': [-0.00518555, -0.00393422, -0.00809457]}, 'label': 'S'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.33333333, 0.66666667, 0.90306105], 'xyz': [6.600538394700229e-07, 3.842785359213933, 6.6900419520414545], 'properties': {'magmom': -0.0, 'charge': 2.384, 'forces': [0.0, 0.0, -0.02147476]}, 'label': 'P'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.66666667, 0.33333333, 0.09693895], 'xyz': [3.3279501099461606, 1.9213920507860673, 0.7181415279585459], 'properties': {'magmom': 0.0, 'charge': 2.384, 'forces': [-0.0, -0.0, 0.02147476]}, 'label': 'P'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.66666667, 0.33333333, 0.66058026], 'xyz': [3.3279501099461606, 1.9213920507860673, 4.893699769346105], 'properties': {'magmom': 0.0, 'charge': 11.099, 'forces': [-0.0, -0.0, 0.00494539]}, 'label': 'Tl'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.33333333, 0.66666667, 0.33941974], 'xyz': [6.600538394700229e-07, 3.842785359213933, 2.5144837106538955], 'properties': {'magmom': 0.0, 'charge': 11.099, 'forces': [0.0, 0.0, -0.00494539]}, 'label': 'Tl'}, {'species': [{'element': 'Sn', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.0, 'charge': 12.122, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Sn'}]}
| 4
|
0.083241
| -1.599985
|
agm043322251
|
TbZr3(NbN3)2
|
['Tb', 'Zr', 'Nb', 'N']
| 12
| 0
| 0
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.89106458, 2.81689292, 0.00710117], [-4.89106458, 2.81689292, 0.00710117], [0.0, 1.87480706, 5.32017521]], 'pbc': [True, True, True], 'a': 5.644240327545601, 'b': 5.644240327545601, 'c': 5.640847966159378, 'alpha': 80.38306851728225, 'beta': 80.38306851728225, 'gamma': 120.1222957223653, 'volume': 146.46831448302697}, 'properties': {}, 'sites': [{'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [0.0, 0.93740353, 2.660087605], 'properties': {'magmom': -0.0, 'charge': 8.91, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Tb'}, {'species': [{'element': 'Zr', 'occu': 1}], 'abc': [0.83267708, 0.16732292, 0.0], 'xyz': [3.254290165131652, 2.81689292, 0.0071011699999999995], 'properties': {'magmom': -0.0, 'charge': 10.116, 'forces': [-0.00404288, -0.0, 0.0]}, 'label': 'Zr'}, {'species': [{'element': 'Zr', 'occu': 1}], 'abc': [0.16732292, 0.83267708, 0.0], 'xyz': [-3.2542901651316525, 2.81689292, 0.00710117], 'properties': {'magmom': -0.0, 'charge': 10.116, 'forces': [0.00404288, 0.0, 0.0]}, 'label': 'Zr'}, {'species': [{'element': 'Zr', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [0.0, 2.81689292, 0.00710117], 'properties': {'magmom': -0.0, 'charge': 10.119, 'forces': [0.0, -0.0, 0.0]}, 'label': 'Zr'}, {'species': [{'element': 'Nb', 'occu': 1}], 'abc': [0.66927891, 0.33072109, 0.5], 'xyz': [1.6559081616840152, 3.75429645, 2.667188775], 'properties': {'magmom': -0.0, 'charge': 9.592, 'forces': [-0.00250624, -0.0, 0.0]}, 'label': 'Nb'}, {'species': [{'element': 'Nb', 'occu': 1}], 'abc': [0.33072109, 0.66927891, 0.5], 'xyz': [-1.6559081616840154, 3.75429645, 2.667188775], 'properties': {'magmom': -0.0, 'charge': 9.592, 'forces': [0.00250624, -0.0, 0.0]}, 'label': 'Nb'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.57373602, 0.91285815, 0.75760354], 'xyz': [-1.6586682383371556, 5.607937057859268, 4.041140130438422], 'properties': {'magmom': 0.0, 'charge': 3.703, 'forces': [0.0005785, -5.99e-05, 0.00035843]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.74159062, 0.74159062, 0.2482195], 'xyz': [2.0465057017978552e-16, 4.64332640506249, 1.331103552664646], 'properties': {'magmom': 0.0, 'charge': 3.7, 'forces': [0.0, -0.00328063, -0.00218706]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.42626398, 0.08714185, 0.24239646], 'xyz': [1.6586682383371556, 1.9006558421407311, 1.293237419561578], 'properties': {'magmom': 0.0, 'charge': 3.703, 'forces': [-0.0005785, 5.99e-05, -0.00035843]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.91285815, 0.57373602, 0.75760354], 'xyz': [1.6586682383371552, 5.607937057859269, 4.041140130438422], 'properties': {'magmom': 0.0, 'charge': 3.703, 'forces': [-0.0005785, -5.99e-05, 0.00035843]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.25840938, 0.25840938, 0.7517805], 'xyz': [1.7394034745245788e-17, 2.8652664949375093, 4.003273997335354], 'properties': {'magmom': 0.0, 'charge': 3.7, 'forces': [0.0, 0.00328063, 0.00218706]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.08714185, 0.42626398, 0.24239646], 'xyz': [-1.6586682383371554, 1.9006558421407311, 1.293237419561578], 'properties': {'magmom': 0.0, 'charge': 3.703, 'forces': [0.0005785, 5.99e-05, -0.00035843]}, 'label': 'N'}]}
| 6
|
0
| -0.337832
|
agm069468272
|
La3InCo
|
['La', 'In', 'Co']
| 194
| 0
| 0
| 10
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.8076971, -6.59512484, 0.0], [3.8076971, 6.59512484, 0.0], [0.0, 0.0, 5.70389384]], 'pbc': [True, True, True], 'a': 7.615394202569782, 'b': 7.615394202569782, 'c': 5.70389384, 'alpha': 90.0, 'beta': 90.0, 'gamma': 120.00000002232521, 'volume': 286.47507616393295}, 'properties': {}, 'sites': [{'species': [{'element': 'La', 'occu': 1}], 'abc': [0.82119283, 0.17880717, 0.75], 'xyz': [3.8076971, -4.236613623125795, 4.27792038], 'properties': {'magmom': 0.0, 'charge': 8.657, 'forces': [0.0, -0.00304113, 0.0]}, 'label': 'La'}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.17880717, 0.82119283, 0.25], 'xyz': [3.8076971, 4.236613623125795, 1.42597346], 'properties': {'magmom': 0.0, 'charge': 8.657, 'forces': [0.0, 0.00304113, 0.0]}, 'label': 'La'}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.35761433, 0.17880717, 0.75], 'xyz': [2.04253058992765, -1.1792555424858544, 4.27792038], 'properties': {'magmom': 0.0, 'charge': 8.657, 'forces': [-0.0026337, 0.00152057, -0.0]}, 'label': 'La'}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.64238567, 0.82119283, 0.25], 'xyz': [5.57286361007235, 1.1792555424858537, 1.42597346], 'properties': {'magmom': 0.0, 'charge': 8.657, 'forces': [0.0026337, -0.00152057, 0.0]}, 'label': 'La'}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.82119283, 0.64238567, 0.75], 'xyz': [5.57286361007235, -1.1792555424858544, 4.27792038], 'properties': {'magmom': 0.0, 'charge': 8.657, 'forces': [0.0026337, 0.00152057, 0.0]}, 'label': 'La'}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.17880717, 0.35761433, 0.25], 'xyz': [2.04253058992765, 1.1792555424858544, 1.42597346], 'properties': {'magmom': 0.0, 'charge': 8.657, 'forces': [-0.0026337, -0.00152057, -0.0]}, 'label': 'La'}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.33333333, 0.66666667, 0.75], 'xyz': [3.8076971, 2.198374990634166, 4.27792038], 'properties': {'magmom': -0.0, 'charge': 11.41, 'forces': [0.0, 0.0, -0.0]}, 'label': 'In'}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.66666667, 0.33333333, 0.25], 'xyz': [3.8076971, -2.198374990634166, 1.42597346], 'properties': {'magmom': -0.0, 'charge': 11.41, 'forces': [0.0, -0.0, 0.0]}, 'label': 'In'}, {'species': [{'element': 'Co', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 8.344, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Co'}, {'species': [{'element': 'Co', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [0.0, 0.0, 2.85194692], 'properties': {'magmom': -0.0, 'charge': 8.344, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Co'}]}
| 3
|
0.05883
| -0.044931
|
agm004630569
|
Tb2Sm3Y6In
|
['Tb', 'Sm', 'Y', 'In']
| 12
| 0.0018
| 0
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.1522606, -0.00340927, -0.00326302], [-3.07758588, 5.32717442, -0.00326302], [-1.02548748, -1.77562018, 11.53930349]], 'pbc': [True, True, True], 'a': 6.152262409937812, 'b': 6.152262412899602, 'c': 11.720067262161347, 'alpha': 95.04491487433634, 'beta': 95.04491490582319, 'gamma': 120.04737144598829, 'volume': 377.99865208758837}, 'properties': {}, 'sites': [{'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.33397591, 0.66602409, 0.0], 'xyz': [0.0049604973182967365, 3.546887881301092, -0.00326302], 'properties': {'magmom': 0.007, 'charge': 7.767, 'forces': [-0.00355797, 0.00205486, 0.0]}, 'label': 'Tb'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.66602409, 0.33397591, 0.0], 'xyz': [3.0697142226817027, 1.776877268698908, -0.00326302], 'properties': {'magmom': 0.007, 'charge': 7.767, 'forces': [0.00355797, -0.00205486, -0.0]}, 'label': 'Tb'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.16676554, 0.83323446, 0.5], 'xyz': [-2.051109287645701, 3.5504066624219583, 5.766388725], 'properties': {'magmom': -0.0, 'charge': 9.113, 'forces': [-0.00267753, 0.00154637, -0.0]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.83323446, 0.16676554, 0.5], 'xyz': [4.100296527645701, -0.0022616924219573953, 5.766388725], 'properties': {'magmom': -0.0, 'charge': 9.113, 'forces': [0.00267753, -0.00154637, -0.0]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [1.02459362, 1.7740724850000005, 5.766388725], 'properties': {'magmom': -0.0, 'charge': 9.113, 'forces': [0.0, -0.0, -0.0]}, 'label': 'Sm'}, {'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.91900048, 0.59178724, 0.75568244], 'xyz': [3.057711509621065, 1.8076157361083127, 8.7151192866776], 'properties': {'magmom': 0.001, 'charge': 9.083, 'forces': [0.00144476, -0.0052445, 0.00430702]}, 'label': 'Y'}, {'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.75393693, 0.75393693, 0.24545469], 'xyz': [2.0664001076431284, 3.5779488523923457, 2.827455938391211], 'properties': {'magmom': 0.001, 'charge': 9.085, 'forces': [-0.00205254, -0.00355396, -0.00766532]}, 'label': 'Y'}, {'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.08099952, 0.40821276, 0.24431756], 'xyz': [-1.0085242696210655, 1.7405292338916882, 2.8176581633223985], 'properties': {'magmom': 0.001, 'charge': 9.083, 'forces': [-0.00144476, 0.0052445, -0.00430702]}, 'label': 'Y'}, {'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.59178724, 0.91900048, 0.75568244], 'xyz': [0.0375835381976706, 3.551853296404368, 8.7151192866776], 'properties': {'magmom': 0.001, 'charge': 9.083, 'forces': [-0.00526464, -0.00136957, 0.00430702]}, 'label': 'Y'}, {'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.24606307, 0.24606307, 0.75454531], 'xyz': [-0.017212867643128477, -0.029803882392345202, 8.705321511608789], 'properties': {'magmom': 0.001, 'charge': 9.085, 'forces': [0.00205254, 0.00355396, 0.00766532]}, 'label': 'Y'}, {'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.40821276, 0.08099952, 0.24431756], 'xyz': [2.0116037018023296, -0.0037083264043675074, 2.8176581633223985], 'properties': {'magmom': 0.001, 'charge': 9.083, 'forces': [0.00526464, 0.00136957, -0.00430702]}, 'label': 'Y'}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 11.388, 'forces': [0.0, -0.0, -0.0]}, 'label': 'In'}]}
| 6
|
0.057322
| -2.598828
|
agm010582616
|
Ba2SrPrSm2Mn2(NiO7)2
|
['Ba', 'Sr', 'Pr', 'Sm', 'Mn', 'Ni', 'O']
| 99
| 0
| 0
| 24
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.94486403, 0.0, 0.0], [0.0, 3.94486403, 0.0], [0.0, 0.0, 20.65643596]], 'pbc': [True, True, True], 'a': 3.94486403, 'b': 3.94486403, 'c': 20.65643596, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 321.4544693456078}, 'properties': {}, 'sites': [{'species': [{'element': 'Ba', 'occu': 1}], 'abc': [0.5, 0.5, 0.7474956], 'xyz': [1.972432015, 1.972432015, 15.440594991781776], 'properties': {'magmom': 0.007, 'charge': 7.954, 'forces': [-0.0, 0.0, 0.00163321]}, 'label': 'Ba'}, {'species': [{'element': 'Ba', 'occu': 1}], 'abc': [0.0, 0.0, 0.24840196], 'xyz': [0.0, 0.0, 5.131099179078482], 'properties': {'magmom': 0.005, 'charge': 7.945, 'forces': [-0.0, -0.0, -0.00240371]}, 'label': 'Ba'}, {'species': [{'element': 'Sr', 'occu': 1}], 'abc': [0.5, 0.5, 0.56557357], 'xyz': [1.972432015, 1.972432015, 11.682734229373576], 'properties': {'magmom': 0.002, 'charge': 8.067, 'forces': [0.0, 0.0, 0.00110689]}, 'label': 'Sr'}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.0, 0.0, 0.06115147], 'xyz': [0.0, 0.0, 1.2631714239148613], 'properties': {'magmom': 0.005, 'charge': 8.723, 'forces': [-0.0, -0.0, 0.00124896]}, 'label': 'Pr'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.0, 0.0, 0.43593401], 'xyz': [0.0, 0.0, 9.004842960350999], 'properties': {'magmom': 0.011, 'charge': 8.879, 'forces': [-0.0, -0.0, -0.00027126]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.5, 0.5, 0.93619859], 'xyz': [1.972432015, 1.972432015, 19.338526220177297], 'properties': {'magmom': 0.009, 'charge': 8.948, 'forces': [0.0, 0.0, 0.00191714]}, 'label': 'Sm'}, {'species': [{'element': 'Mn', 'occu': 1}], 'abc': [0.0, 0.0, 0.6472596], 'xyz': [0.0, 0.0, 13.370076476895216], 'properties': {'magmom': 3.402, 'charge': 11.423, 'forces': [-0.0, -0.0, -0.00188039]}, 'label': 'Mn'}, {'species': [{'element': 'Mn', 'occu': 1}], 'abc': [0.5, 0.5, 0.35391496], 'xyz': [1.972432015, 1.972432015, 7.3106217065259615], 'properties': {'magmom': 3.483, 'charge': 11.506, 'forces': [0.0, 0.0, -0.0025853]}, 'label': 'Mn'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.0, 0.0, 0.83761814], 'xyz': [0.0, 0.0, 17.302205467844313], 'properties': {'magmom': 1.574, 'charge': 14.302, 'forces': [0.0, 0.0, 0.00697651]}, 'label': 'Ni'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.5, 0.5, 0.16237575], 'xyz': [1.972432015, 1.972432015, 3.35410428133197], 'properties': {'magmom': 1.607, 'charge': 14.313, 'forces': [0.0, -0.0, -0.00365113]}, 'label': 'Ni'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.0, 0.0, 0.74011733], 'xyz': [0.0, 0.0, 15.288186230031187], 'properties': {'magmom': -0.071, 'charge': 4.998, 'forces': [-0.0, -0.0, 0.00377188]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.5, 0.5, 0.26134882], 'xyz': [1.972432015, 1.972432015, 5.398535163551567], 'properties': {'magmom': 0.017, 'charge': 5.005, 'forces': [-0.0, -0.0, -0.00248087]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.5, 0.0, 0.64389637], 'xyz': [1.972432015, 0.0, 13.300604131781466], 'properties': {'magmom': -0.071, 'charge': 5.014, 'forces': [-0.0, -0.0, 0.00059706]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.0, 0.5, 0.64389637], 'xyz': [0.0, 1.972432015, 13.300604131781466], 'properties': {'magmom': -0.071, 'charge': 5.014, 'forces': [-0.0, -0.0, 0.00059706]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.0, 0.5, 0.36279487], 'xyz': [0.0, 1.972432015, 7.494048998771525], 'properties': {'magmom': -0.073, 'charge': 5.021, 'forces': [-0.0, -0.0, -6.862e-05]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.5, 0.0, 0.36279487], 'xyz': [1.972432015, 0.0, 7.494048998771525], 'properties': {'magmom': -0.073, 'charge': 5.021, 'forces': [-0.0, -0.0, -6.862e-05]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.0, 0.0, 0.54487822], 'xyz': [0.0, 0.0, 11.25524205742879], 'properties': {'magmom': -0.042, 'charge': 4.968, 'forces': [-0.0, -0.0, -0.00328972]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.5, 0.5, 0.44851428], 'xyz': [1.972432015, 1.972432015, 9.264706501965508], 'properties': {'magmom': -0.065, 'charge': 4.972, 'forces': [-0.0, -0.0, -0.00243858]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.5, 0.0, 0.99714341], 'xyz': [1.972432015, 0.0, 20.59742899160102], 'properties': {'magmom': -0.102, 'charge': 5.027, 'forces': [-0.0, -0.0, 0.00199366]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.0, 0.5, 0.99714341], 'xyz': [0.0, 1.972432015, 20.59742899160102], 'properties': {'magmom': -0.102, 'charge': 5.027, 'forces': [-0.0, -0.0, 0.00199366]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.5, 0.0, 0.85481946], 'xyz': [1.972432015, 0.0, 17.657523432851782], 'properties': {'magmom': -0.152, 'charge': 4.957, 'forces': [-0.0, -0.0, 0.00286712]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.0, 0.5, 0.85481946], 'xyz': [0.0, 1.972432015, 17.657523432851782], 'properties': {'magmom': -0.152, 'charge': 4.957, 'forces': [-0.0, -0.0, 0.00286712]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.0, 0.5, 0.14595758], 'xyz': [0.0, 1.972432015, 3.014963404146577], 'properties': {'magmom': -0.114, 'charge': 4.968, 'forces': [-0.0, 0.0, -0.00421604]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.5, 0.0, 0.14595758], 'xyz': [1.972432015, 0.0, 3.014963404146577], 'properties': {'magmom': -0.114, 'charge': 4.968, 'forces': [0.0, -0.0, -0.00421604]}, 'label': 'O'}]}
| 19
|
0.057729
| -1.650881
|
agm071514044
|
CeNd2(IBr2)3
|
['Ce', 'Nd', 'I', 'Br']
| 212
| 0.0227
| 0.0227
| 48
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[14.09583836, -0.0, 0.0], [0.0, 14.09583836, 0.0], [0.0, 0.0, 14.09583836]], 'pbc': [True, True, True], 'a': 14.09583836, 'b': 14.09583836, 'c': 14.09583836, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 2800.7396055868926}, 'properties': {}, 'sites': [{'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.125, 0.125, 0.125], 'xyz': [1.761979795, 1.761979795, 1.761979795], 'properties': {'magmom': 0.963, 'charge': 9.228, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'Ce'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.375, 0.875, 0.625], 'xyz': [5.285939385, 12.333858565, 8.809898975], 'properties': {'magmom': 0.963, 'charge': 9.228, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'Ce'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.875, 0.625, 0.375], 'xyz': [12.333858565, 8.809898975, 5.285939385], 'properties': {'magmom': 0.963, 'charge': 9.228, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'Ce'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.625, 0.375, 0.875], 'xyz': [8.809898975, 5.285939385, 12.333858565], 'properties': {'magmom': 0.963, 'charge': 9.228, 'forces': [-0.0, 0.0, 0.0]}, 'label': 'Ce'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.96511538, 0.96511538, 0.96511538], 'xyz': [13.604110395229977, 13.604110395229977, 13.604110395229977], 'properties': {'magmom': 0.006, 'charge': 8.621, 'forces': [-0.00051844, -0.00051844, -0.00051844]}, 'label': 'Nd'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.53488462, 0.03488462, 0.46511538], 'xyz': [7.539647144770024, 0.4917279647700232, 6.556191215229977], 'properties': {'magmom': 0.006, 'charge': 8.621, 'forces': [0.00051844, 0.00051844, -0.00051844]}, 'label': 'Nd'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.03488462, 0.46511538, 0.53488462], 'xyz': [0.4917279647700232, 6.556191215229977, 7.539647144770024], 'properties': {'magmom': 0.006, 'charge': 8.621, 'forces': [0.00051844, -0.00051844, 0.00051844]}, 'label': 'Nd'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.46511538, 0.53488462, 0.03488462], 'xyz': [6.556191215229977, 7.539647144770024, 0.4917279647700232], 'properties': {'magmom': 0.006, 'charge': 8.621, 'forces': [-0.00051844, 0.00051844, 0.00051844]}, 'label': 'Nd'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.21511538, 0.71511538, 0.78488462], 'xyz': [3.0322316252299766, 10.080150805229977, 11.063606734770024], 'properties': {'magmom': 0.006, 'charge': 8.621, 'forces': [-0.00051844, -0.00051844, 0.00051844]}, 'label': 'Nd'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.28488462, 0.28488462, 0.28488462], 'xyz': [4.015687554770023, 4.015687554770023, 4.015687554770023], 'properties': {'magmom': 0.006, 'charge': 8.621, 'forces': [0.00051844, 0.00051844, 0.00051844]}, 'label': 'Nd'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.71511538, 0.78488462, 0.21511538], 'xyz': [10.080150805229977, 11.063606734770024, 3.0322316252299766], 'properties': {'magmom': 0.006, 'charge': 8.621, 'forces': [-0.00051844, 0.00051844, -0.00051844]}, 'label': 'Nd'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.78488462, 0.21511538, 0.71511538], 'xyz': [11.063606734770024, 3.0322316252299766, 10.080150805229977], 'properties': {'magmom': 0.006, 'charge': 8.621, 'forces': [0.00051844, -0.00051844, -0.00051844]}, 'label': 'Nd'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.625, 0.98131069, 0.26868931], 'xyz': [8.809898975, 13.83239686718007, 3.787401082819932], 'properties': {'magmom': -0.0, 'charge': 4.337, 'forces': [-0.0, -0.00056098, 0.00056098]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.875, 0.01868931, 0.76868931], 'xyz': [12.333858565, 0.2634414928199316, 10.83532026281993], 'properties': {'magmom': -0.0, 'charge': 4.337, 'forces': [0.0, 0.00056098, 0.00056098]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.375, 0.48131069, 0.23131069], 'xyz': [5.285939385, 6.784477687180068, 3.2605180971800687], 'properties': {'magmom': -0.0, 'charge': 4.337, 'forces': [-0.0, -0.00056098, -0.00056098]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.125, 0.51868931, 0.73131069], 'xyz': [1.761979795, 7.311360672819931, 10.308437277180069], 'properties': {'magmom': -0.0, 'charge': 4.337, 'forces': [0.0, 0.00056098, -0.00056098]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.26868931, 0.625, 0.98131069], 'xyz': [3.787401082819932, 8.809898975, 13.83239686718007], 'properties': {'magmom': -0.0, 'charge': 4.337, 'forces': [0.00056098, 0.0, -0.00056098]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.76868931, 0.875, 0.01868931], 'xyz': [10.83532026281993, 12.333858565, 0.2634414928199316], 'properties': {'magmom': -0.0, 'charge': 4.337, 'forces': [0.00056098, 0.0, 0.00056098]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.23131069, 0.375, 0.48131069], 'xyz': [3.2605180971800687, 5.285939385, 6.784477687180068], 'properties': {'magmom': -0.0, 'charge': 4.337, 'forces': [-0.00056098, 0.0, -0.00056098]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.73131069, 0.125, 0.51868931], 'xyz': [10.308437277180069, 1.761979795, 7.311360672819931], 'properties': {'magmom': -0.0, 'charge': 4.337, 'forces': [-0.00056098, 0.0, 0.00056098]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.98131069, 0.26868931, 0.625], 'xyz': [13.83239686718007, 3.787401082819932, 8.809898975], 'properties': {'magmom': -0.0, 'charge': 4.337, 'forces': [-0.00056098, 0.00056098, -0.0]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.01868931, 0.76868931, 0.875], 'xyz': [0.2634414928199316, 10.83532026281993, 12.333858565], 'properties': {'magmom': -0.0, 'charge': 4.337, 'forces': [0.00056098, 0.00056098, 0.0]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.48131069, 0.23131069, 0.375], 'xyz': [6.784477687180068, 3.2605180971800687, 5.285939385], 'properties': {'magmom': -0.0, 'charge': 4.337, 'forces': [-0.00056098, -0.00056098, -0.0]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.51868931, 0.73131069, 0.125], 'xyz': [7.311360672819931, 10.308437277180069, 1.761979795], 'properties': {'magmom': -0.0, 'charge': 4.337, 'forces': [0.00056098, -0.00056098, 0.0]}, 'label': 'I'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.91827268, 0.42106656, 0.36920438], 'xyz': [12.943823267684005, 5.935286168561241, 5.204245262284017], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [-0.00143151, -0.00281265, 0.00133956]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.58172732, 0.57893344, 0.86920438], 'xyz': [8.199934272315996, 8.160552191438759, 12.252164442284016], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [0.00143151, 0.00281265, 0.00133956]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.08172732, 0.92106656, 0.13079562], 'xyz': [1.1520150923159953, 12.983205348561242, 1.8436739177159833], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [0.00143151, -0.00281265, -0.00133956]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.41827268, 0.07893344, 0.63079562], 'xyz': [5.895904087684005, 1.1126330114387584, 8.891593097715983], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [-0.00143151, 0.00281265, -0.00133956]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.36920438, 0.91827268, 0.42106656], 'xyz': [5.204245262284017, 12.943823267684005, 5.935286168561241], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [0.00133956, -0.00143151, -0.00281265]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.86920438, 0.58172732, 0.57893344], 'xyz': [12.252164442284016, 8.199934272315996, 8.160552191438759], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [0.00133956, 0.00143151, 0.00281265]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.13079562, 0.08172732, 0.92106656], 'xyz': [1.8436739177159833, 1.1520150923159953, 12.983205348561242], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [-0.00133956, 0.00143151, -0.00281265]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.63079562, 0.41827268, 0.07893344], 'xyz': [8.891593097715983, 5.895904087684005, 1.1126330114387584], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [-0.00133956, -0.00143151, 0.00281265]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.42106656, 0.36920438, 0.91827268], 'xyz': [5.935286168561241, 5.204245262284017, 12.943823267684005], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [-0.00281265, 0.00133956, -0.00143151]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.57893344, 0.86920438, 0.58172732], 'xyz': [8.160552191438759, 12.252164442284016, 8.199934272315996], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [0.00281265, 0.00133956, 0.00143151]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.92106656, 0.13079562, 0.08172732], 'xyz': [12.983205348561242, 1.8436739177159833, 1.1520150923159953], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [-0.00281265, -0.00133956, 0.00143151]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.07893344, 0.63079562, 0.41827268], 'xyz': [1.1126330114387584, 8.891593097715983, 5.895904087684005], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [0.00281265, -0.00133956, -0.00143151]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.67106656, 0.66827268, 0.38079562], 'xyz': [9.459245758561242, 9.419863677684004, 5.367633507715984], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [-0.00281265, -0.00143151, -0.00133956]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.82893344, 0.33172732, 0.88079562], 'xyz': [11.68451178143876, 4.675974682315995, 12.415552687715984], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [0.00281265, 0.00143151, -0.00133956]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.17106656, 0.83172732, 0.61920438], 'xyz': [2.411326578561242, 11.723893862315997, 8.728204852284017], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [-0.00281265, 0.00143151, 0.00133956]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.32893344, 0.16827268, 0.11920438], 'xyz': [4.636592601438759, 2.3719444976840047, 1.6802856722840167], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [0.00281265, -0.00143151, 0.00133956]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.16827268, 0.11920438, 0.32893344], 'xyz': [2.3719444976840047, 1.6802856722840167, 4.636592601438759], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [-0.00143151, 0.00133956, 0.00281265]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.83172732, 0.61920438, 0.17106656], 'xyz': [11.723893862315997, 8.728204852284017, 2.411326578561242], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [0.00143151, 0.00133956, -0.00281265]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.33172732, 0.88079562, 0.82893344], 'xyz': [4.675974682315995, 12.415552687715984, 11.68451178143876], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [0.00143151, -0.00133956, 0.00281265]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.66827268, 0.38079562, 0.67106656], 'xyz': [9.419863677684004, 5.367633507715984, 9.459245758561242], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [-0.00143151, -0.00133956, -0.00281265]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.61920438, 0.17106656, 0.83172732], 'xyz': [8.728204852284017, 2.411326578561242, 11.723893862315997], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [0.00133956, -0.00281265, 0.00143151]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.11920438, 0.32893344, 0.16827268], 'xyz': [1.6802856722840167, 4.636592601438759, 2.3719444976840047], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [0.00133956, 0.00281265, -0.00143151]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.38079562, 0.67106656, 0.66827268], 'xyz': [5.367633507715984, 9.459245758561242, 9.419863677684004], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [-0.00133956, -0.00281265, -0.00143151]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.88079562, 0.82893344, 0.33172732], 'xyz': [12.415552687715984, 11.68451178143876, 4.675974682315995], 'properties': {'magmom': -0.006, 'charge': 4.882, 'forces': [-0.00133956, 0.00281265, 0.00143151]}, 'label': 'Br'}]}
| 4
|
0.006489
| -0.656689
|
agm002261084
|
CaYbSn
|
['Ca', 'Yb', 'Sn']
| 194
| 0.0646
| 0
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.38120727, 0.0, 0.0], [0.0, 7.10044419, -1.1e-07], [0.0, -3e-07, 9.31767923]], 'pbc': [True, True, True], 'a': 5.38120727, 'b': 7.100444190000001, 'c': 9.317679230000005, 'alpha': 90.00000273236968, 'beta': 90.0, 'gamma': 90.0, 'volume': 356.0188506531634}, 'properties': {}, 'sites': [{'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.75, 0.99996703, 0.25012858], 'xyz': [4.0359054525, 7.100210013316482, 2.33061776469902], 'properties': {'magmom': -0.0, 'charge': 8.127, 'forces': [0.0, -0.00034758, 0.00178124]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.25, 3.297e-05, 0.74979143], 'xyz': [1.3453018175, 0.0002338767075153, 6.986316034139373], 'properties': {'magmom': -0.0, 'charge': 8.127, 'forces': [0.0, 0.00034342, -0.00019334]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.75, 0.49996581, 0.24986871], 'xyz': [4.0359054525, 3.549979255852531, 2.328196434397654], 'properties': {'magmom': 0.0, 'charge': 8.127, 'forces': [0.0, -0.00033019, -0.0017684]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.25, 0.50003389, 0.7502112], 'xyz': [1.3453018175, 3.550462503990239, 6.990227261349648], 'properties': {'magmom': 0.0, 'charge': 8.127, 'forces': [0.0, 0.00034098, 0.00018218]}, 'label': 'Ca'}, {'species': [{'element': 'Yb', 'occu': 1}], 'abc': [0.75, 0.75032003, 0.91667626], 'xyz': [4.0359054525, 5.327605222651248, 8.541295265900876], 'properties': {'magmom': -0.0, 'charge': 7.311, 'forces': [0.0, -0.00055456, 0.00126038]}, 'label': 'Yb'}, {'species': [{'element': 'Yb', 'occu': 1}], 'abc': [0.25, 0.24967991, 0.08331557], 'xyz': [1.3453018175, 1.772838241324552, 0.776307728659821], 'properties': {'magmom': -0.0, 'charge': 7.311, 'forces': [0.0, 0.00052561, -0.0009062]}, 'label': 'Yb'}, {'species': [{'element': 'Yb', 'occu': 1}], 'abc': [0.75, 0.25032275, 0.5833242], 'xyz': [4.0359054525, 1.7774025408650624, 5.435227755160863], 'properties': {'magmom': -0.0, 'charge': 7.311, 'forces': [0.0, -0.00054121, -0.00128281]}, 'label': 'Yb'}, {'species': [{'element': 'Yb', 'occu': 1}], 'abc': [0.25, 0.74967752, 0.41668403], 'xyz': [1.3453018175, 5.3230432662524, 3.8825280493391694], 'properties': {'magmom': 0.0, 'charge': 7.311, 'forces': [0.0, 0.00056346, 0.00092605]}, 'label': 'Yb'}, {'species': [{'element': 'Sn', 'occu': 1}], 'abc': [0.75, 0.75001657, 0.58332253], 'xyz': [4.0359054525, 5.325450621863469, 5.435212139670229], 'properties': {'magmom': 0.0, 'charge': 12.354, 'forces': [0.0, 0.00036798, -0.00021088]}, 'label': 'Sn'}, {'species': [{'element': 'Sn', 'occu': 1}], 'abc': [0.25, 0.24999325, 0.41665745], 'xyz': [1.3453018175, 1.7750629945044825, 3.8822804403905056], 'properties': {'magmom': 0.0, 'charge': 12.354, 'forces': [0.0, -0.00051379, 0.00095463]}, 'label': 'Sn'}, {'species': [{'element': 'Sn', 'occu': 1}], 'abc': [0.75, 0.25000919, 0.91667877], 'xyz': [4.0359054525, 1.7751760255784752, 8.541318708309936], 'properties': {'magmom': 0.0, 'charge': 12.354, 'forces': [0.0, 0.00051247, 0.00028046]}, 'label': 'Sn'}, {'species': [{'element': 'Sn', 'occu': 1}], 'abc': [0.25, 0.74998107, 0.08334126], 'xyz': [1.3453018175, 5.325198706089106, 0.776547044806112], 'properties': {'magmom': -0.0, 'charge': 12.354, 'forces': [0.0, -0.0003666, -0.00102329]}, 'label': 'Sn'}]}
| 3
|
0.000252
| -2.137002
|
agm063022825
|
MgPb2WO6
|
['Mg', 'Pb', 'W', 'O']
| 12
| 2.9705
| 2.7295
| 10
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[2.8576267, 4.93545068, -0.00183385], [-2.8576267, 4.93545068, -0.00183385], [0.0, 3.3386419, 4.68931346]], 'pbc': [True, True, True], 'a': 5.703043672835688, 'b': 5.703043672835688, 'c': 5.7564042997840925, 'alpha': 59.889924337193044, 'beta': 59.889924337193044, 'gamma': 60.141692355814904, 'volume': 132.30810405559043}, 'properties': {}, 'sites': [{'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [0.0, 4.93545068, -0.00183385], 'properties': {'magmom': -0.0, 'charge': 6.231, 'forces': [0.0, -0.0, -0.0]}, 'label': 'Mg'}, {'species': [{'element': 'Pb', 'occu': 1}], 'abc': [0.25057095, 0.25057095, 0.74028468], 'xyz': [4.9957999820335886e-17, 4.944906581707584, 3.470507895082478], 'properties': {'magmom': -0.0, 'charge': 11.735, 'forces': [0.0, 0.0029418, 0.00214433]}, 'label': 'Pb'}, {'species': [{'element': 'Pb', 'occu': 1}], 'abc': [0.74942905, 0.74942905, 0.25971532], 'xyz': [1.2447875966103084e-16, 8.264636678292417, 1.2151378649175224], 'properties': {'magmom': -0.0, 'charge': 11.735, 'forces': [0.0, -0.0029418, -0.00214433]}, 'label': 'Pb'}, {'species': [{'element': 'W', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [0.0, 1.66932095, 2.34465673], 'properties': {'magmom': 0.0, 'charge': 9.685, 'forces': [0.0, -0.0, -0.0]}, 'label': 'W'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.78982491, 0.27379979, 0.70695336], 'xyz': [1.4746071607827038, 7.609731357921579, 3.3131753784841305], 'properties': {'magmom': -0.0, 'charge': 5.023, 'forces': [-0.00044233, 0.0001351, -0.00147898]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.21017509, 0.72620021, 0.29304664], 'xyz': [-1.474607160782704, 5.599811902078421, 1.3724703815158696], 'properties': {'magmom': -0.0, 'charge': 5.023, 'forces': [0.00044233, -0.0001351, 0.00147898]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.23943355, 0.23943355, 0.20364627], 'xyz': [3.8832091302367644e-17, 3.0433269241253407, 0.9540830245584592], 'properties': {'magmom': -0.0, 'charge': 5.026, 'forces': [0.0, 0.00039079, -0.00185695]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.27379979, 0.78982491, 0.70695336], 'xyz': [-1.474607160782704, 7.6097313579215795, 3.3131753784841305], 'properties': {'magmom': -0.0, 'charge': 5.023, 'forces': [0.00044233, 0.0001351, -0.00147898]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.72620021, 0.21017509, 0.29304664], 'xyz': [1.474607160782704, 5.59981190207842, 1.3724703815158696], 'properties': {'magmom': -0.0, 'charge': 5.023, 'forces': [-0.00044233, -0.0001351, 0.00147898]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.76056645, 0.76056645, 0.79635373], 'xyz': [1.8321251362266366e-16, 10.166216335874658, 3.731562735441541], 'properties': {'magmom': -0.0, 'charge': 5.026, 'forces': [0.0, -0.00039079, 0.00185695]}, 'label': 'O'}]}
| 5
|
0.023015
| -2.058524
|
agm005067794
|
NaHoAgCl5
|
['Na', 'Ho', 'Ag', 'Cl']
| 15
| 3.4771
| 3.4771
| 16
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[7.59158143, -0.75036321, -0.0354965], [-2.93376733, 7.04188631, -0.0354965], [-1.92884441, -2.60537859, 9.24102383]], 'pbc': [True, True, True], 'a': 7.62865738886959, 'b': 7.628657388495894, 'c': 9.793107769336887, 'alpha': 100.03354223567284, 'beta': 100.03354227542714, 'gamma': 118.26021454910641, 'volume': 472.16636139890886}, 'properties': {}, 'sites': [{'species': [{'element': 'Na', 'occu': 1}], 'abc': [0.42562484, 0.57437516, 0.25], 'xyz': [1.0638714494191988, 3.073966707309923, 2.2747594575], 'properties': {'magmom': 0.0, 'charge': 6.006, 'forces': [-0.00082913, 0.00061383, -0.0]}, 'label': 'Na'}, {'species': [{'element': 'Na', 'occu': 1}], 'abc': [0.57437516, 0.42562484, 0.75], 'xyz': [1.665098240580802, 0.6121778026900768, 6.8952713725], 'properties': {'magmom': 0.0, 'charge': 6.006, 'forces': [0.00082913, -0.00061383, -0.0]}, 'label': 'Na'}, {'species': [{'element': 'Ho', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [-0.964422205, -1.302689295, 4.620511915], 'properties': {'magmom': -0.0, 'charge': 8.024, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Ho'}, {'species': [{'element': 'Ho', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 8.024, 'forces': [0.0, -0.0, -0.0]}, 'label': 'Ho'}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.71421253, 0.28578747, 0.25], 'xyz': [4.101357534511962, 0.8252194184295143, 2.2747594575], 'properties': {'magmom': 0.0, 'charge': 9.449, 'forces': [-0.00127805, 0.00094618, -0.0]}, 'label': 'Ag'}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.28578747, 0.71421253, 0.75], 'xyz': [-1.3723878445119624, 2.8609250915704854, 6.8952713725], 'properties': {'magmom': 0.0, 'charge': 9.449, 'forces': [0.00127805, -0.00094618, -0.0]}, 'label': 'Ag'}, {'species': [{'element': 'Cl', 'occu': 1}], 'abc': [0.07914615, 0.92085385, 0.25], 'xyz': [-2.5829376007387257, 5.773815113152652, 2.2747594575], 'properties': {'magmom': 0.0, 'charge': 5.168, 'forces': [-0.00166701, 0.00123414, -0.0]}, 'label': 'Cl'}, {'species': [{'element': 'Cl', 'occu': 1}], 'abc': [0.92085385, 0.07914615, 0.75], 'xyz': [5.311907290738725, -2.087670603152652, 6.8952713725], 'properties': {'magmom': 0.0, 'charge': 5.168, 'forces': [0.00166701, -0.00123414, -0.0]}, 'label': 'Cl'}, {'species': [{'element': 'Cl', 'occu': 1}], 'abc': [0.00370552, 0.33466803, 0.12879671], 'xyz': [-1.2021361900988574, 2.0183495422733113, 1.1782023896180243], 'properties': {'magmom': 0.0, 'charge': 5.147, 'forces': [-0.00087373, 0.0012657, 0.00133447]}, 'label': 'Cl'}, {'species': [{'element': 'Cl', 'occu': 1}], 'abc': [0.99629448, 0.66533197, 0.87120329], 'xyz': [3.9311058800988574, 1.667794967726689, 7.991828440381975], 'properties': {'magmom': 0.0, 'charge': 5.147, 'forces': [0.00087373, -0.0012657, -0.00133447]}, 'label': 'Cl'}, {'species': [{'element': 'Cl', 'occu': 1}], 'abc': [0.66533197, 0.99629448, 0.37120329], 'xyz': [1.4120322408638697, 5.549426722412184, 3.371316525381976], 'properties': {'magmom': 0.0, 'charge': 5.147, 'forces': [-0.00146563, 0.0004662, -0.00133447]}, 'label': 'Cl'}, {'species': [{'element': 'Cl', 'occu': 1}], 'abc': [0.33466803, 0.00370552, 0.62879671], 'xyz': [1.3169374491361303, -1.863282212412184, 5.7987143046180245], 'properties': {'magmom': 0.0, 'charge': 5.147, 'forces': [0.00146563, -0.0004662, 0.00133447]}, 'label': 'Cl'}, {'species': [{'element': 'Cl', 'occu': 1}], 'abc': [0.75393733, 0.59436903, 0.45187824], 'xyz': [3.108233374409353, 2.442438408584468, 4.127957427390719], 'properties': {'magmom': 0.0, 'charge': 5.142, 'forces': [-0.00269286, 0.00096768, 0.00116839]}, 'label': 'Cl'}, {'species': [{'element': 'Cl', 'occu': 1}], 'abc': [0.24606267, 0.40563097, 0.54812176], 'xyz': [-0.3792636844093536, 1.2437061014155315, 5.04207340260928], 'properties': {'magmom': 0.0, 'charge': 5.142, 'forces': [0.00269286, -0.00096768, -0.00116839]}, 'label': 'Cl'}, {'species': [{'element': 'Cl', 'occu': 1}], 'abc': [0.40563097, 0.24606267, 0.04812176], 'xyz': [2.2646705291309543, 1.3029993873333157, 0.4215614876092808], 'properties': {'magmom': 0.0, 'charge': 5.142, 'forces': [-0.00171162, 0.00229309, -0.00116839]}, 'label': 'Cl'}, {'species': [{'element': 'Cl', 'occu': 1}], 'abc': [0.59436903, 0.75393733, 0.95187824], 'xyz': [0.46429916086904527, 2.3831451226666838, 8.748469342390718], 'properties': {'magmom': 0.0, 'charge': 5.142, 'forces': [0.00171162, -0.00229309, 0.00116839]}, 'label': 'Cl'}]}
| 6
|
0.011183
| -0.331284
|
agm034638188
|
Tb2HoTmZn4
|
['Tb', 'Ho', 'Tm', 'Zn']
| 166
| 0.0003
| 0
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[8.68251799, -0.02078903, -0.01273031], [7.22451806, 4.81589968, -0.01273031], [7.22451806, 2.17780128, 4.29537348]], 'pbc': [True, True, True], 'a': 8.682552210682909, 'b': 8.68255221624857, 'c': 8.682552213901344, 'alpha': 33.82476905818793, 'beta': 33.82476905503513, 'gamma': 33.82476909183409, 'volume': 180.73770812379084}, 'properties': {}, 'sites': [{'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.24958854, 0.24958854, 0.24958854], 'xyz': [5.773370818245899, 1.7403589081572823, 1.0657213166546244], 'properties': {'magmom': -0.0, 'charge': 7.869, 'forces': [-0.00351174, -0.0010586, -0.00064824]}, 'label': 'Tb'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.75041146, 0.75041146, 0.75041146], 'xyz': [17.358183291754102, 5.232553021842718, 3.204191543345376], 'properties': {'magmom': -0.0, 'charge': 7.869, 'forces': [0.00351174, 0.0010586, 0.00064824]}, 'label': 'Tb'}, {'species': [{'element': 'Ho', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 8.05, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Ho'}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [11.565777055, 3.486455965, 2.1349564300000003], 'properties': {'magmom': -0.001, 'charge': 8.187, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'Tm'}, {'species': [{'element': 'Zn', 'occu': 1}], 'abc': [0.62486993, 0.62486993, 0.62486993], 'xyz': [14.454212597506912, 4.357162989595265, 2.6681401499343003], 'properties': {'magmom': -0.0, 'charge': 10.778, 'forces': [0.00040592, 0.00012236, 7.493e-05]}, 'label': 'Zn'}, {'species': [{'element': 'Zn', 'occu': 1}], 'abc': [0.12522246, 0.12522246, 0.12522246], 'xyz': [2.8965901092773105, 0.8731651852379478, 0.5346889923148357], 'properties': {'magmom': -0.0, 'charge': 10.779, 'forces': [8.856e-05, 2.67e-05, 1.635e-05]}, 'label': 'Zn'}, {'species': [{'element': 'Zn', 'occu': 1}], 'abc': [0.87477754, 0.87477754, 0.87477754], 'xyz': [20.234964000722687, 6.099746744762052, 3.7352238676851646], 'properties': {'magmom': -0.0, 'charge': 10.779, 'forces': [-8.856e-05, -2.67e-05, -1.635e-05]}, 'label': 'Zn'}, {'species': [{'element': 'Zn', 'occu': 1}], 'abc': [0.37513007, 0.37513007, 0.37513007], 'xyz': [8.677341512493088, 2.615748940404735, 1.6017727100657002], 'properties': {'magmom': -0.0, 'charge': 10.778, 'forces': [-0.00040592, -0.00012236, -7.493e-05]}, 'label': 'Zn'}]}
| 5
|
0
| -2.870673
|
agm003249152
|
SmAlGe2O7
|
['Sm', 'Al', 'Ge', 'O']
| 14
| 3.5561
| 3.3578
| 44
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.57381575, 0.0, 0.0], [0.0, 7.28280734, 0.01172228], [0.0, 5.95082502, 11.35185078]], 'pbc': [True, True, True], 'a': 6.57381575, 'b': 7.282816773982871, 'c': 12.817052490726743, 'alpha': 62.24351765340694, 'beta': 90.0, 'gamma': 90.0, 'volume': 543.0207477248279}, 'properties': {}, 'sites': [{'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.35226903, 0.73965865, 0.52753035], 'xyz': [2.3157516976512222, 8.526032250903848, 5.997116300920895], 'properties': {'magmom': 0.0, 'charge': 8.818, 'forces': [0.00132491, -0.00018941, -0.0006205]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.64773097, 0.26034135, 0.47246965], 'xyz': [4.258064052348777, 4.707600109096152, 5.366456759079105], 'properties': {'magmom': 0.0, 'charge': 8.818, 'forces': [-0.00132491, 0.00018941, 0.0006205]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.85226903, 0.26034135, 0.97246965], 'xyz': [5.6026595726512225, 7.683012619096152, 11.042382149079105], 'properties': {'magmom': 0.0, 'charge': 8.818, 'forces': [0.00132491, 0.00018941, 0.0006205]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.14773097, 0.73965865, 0.02753035], 'xyz': [0.9711561773487773, 5.550619740903848, 0.32119091092089497], 'properties': {'magmom': 0.0, 'charge': 8.818, 'forces': [-0.00132491, -0.00018941, -0.0006205]}, 'label': 'Sm'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.40023005, 0.71197332, 0.27111274], 'xyz': [2.6310386063132873, 6.798508997212924, 3.085977319646507], 'properties': {'magmom': 0.0, 'charge': 0.705, 'forces': [0.00050268, -0.0003033, 0.00099792]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.59976995, 0.28802668, 0.72888726], 'xyz': [3.9427771436867123, 6.435123362787077, 8.277595740353494], 'properties': {'magmom': 0.0, 'charge': 0.705, 'forces': [-0.00050268, 0.0003033, -0.00099792]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.90023005, 0.28802668, 0.22888726], 'xyz': [5.917946481313288, 3.4597108527870764, 2.6016703503534933], 'properties': {'magmom': 0.0, 'charge': 0.705, 'forces': [0.00050268, 0.0003033, -0.00099792]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.09976995, 0.71197332, 0.77111274], 'xyz': [0.6558692686867125, 9.773921507212924, 8.761902709646506], 'properties': {'magmom': 0.0, 'charge': 0.705, 'forces': [-0.00050268, -0.0003033, 0.00099792]}, 'label': 'Al'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.65829279, 0.7117655, 0.04853668], 'xyz': [4.327495511013442, 5.472484297490503, 0.5593246632019504], 'properties': {'magmom': 0.0, 'charge': 12.665, 'forces': [0.00474753, 0.00406904, -0.00240494]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.34170721, 0.2882345, 0.95146332], 'xyz': [2.246320238986557, 7.761148062509497, 10.80424839679805], 'properties': {'magmom': 0.0, 'charge': 12.665, 'forces': [-0.00474753, -0.00406904, 0.00240494]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.15829279, 0.2882345, 0.45146332], 'xyz': [1.0405876360134423, 4.785735552509497, 5.128323006798049], 'properties': {'magmom': 0.0, 'charge': 12.665, 'forces': [0.00474753, -0.00406904, 0.00240494]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.84170721, 0.7117655, 0.54853668], 'xyz': [5.533228113986557, 8.447896807490503, 6.23525005320195], 'properties': {'magmom': 0.0, 'charge': 12.665, 'forces': [-0.00474753, 0.00406904, -0.00240494]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.91162499, 0.80309268, 0.2791819], 'xyz': [5.992854717355592, 7.510131900255408, 3.178645346537792], 'properties': {'magmom': 0.0, 'charge': 12.581, 'forces': [-0.00151287, 0.00758345, -0.00129754]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.08837501, 0.19690732, 0.7208181], 'xyz': [0.5809610326444075, 5.72350045974459, 8.184927713462207], 'properties': {'magmom': 0.0, 'charge': 12.581, 'forces': [0.00151287, -0.00758345, 0.00129754]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.41162499, 0.19690732, 0.2208181], 'xyz': [2.7059468423555924, 2.7480879497445905, 2.5090023234622074], 'properties': {'magmom': 0.0, 'charge': 12.581, 'forces': [-0.00151287, -0.00758345, 0.00129754]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.58837501, 0.80309268, 0.7791819], 'xyz': [3.8678689076444073, 10.48554441025541, 8.854570736537791], 'properties': {'magmom': 0.0, 'charge': 12.581, 'forces': [0.00151287, 0.00758345, -0.00129754]}, 'label': 'Ge'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.38105101, 0.92493585, 0.30574157], 'xyz': [2.5049591310914074, 8.55554418181922, 3.4815750368986627], 'properties': {'magmom': -0.0, 'charge': 5.111, 'forces': [0.002388, -0.00025204, -0.00120332]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.61894899, 0.07506415, 0.69425843], 'xyz': [4.068856618908592, 4.678088178180779, 7.881998023101337], 'properties': {'magmom': -0.0, 'charge': 5.111, 'forces': [-0.002388, 0.00025204, 0.00120332]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.88105101, 0.07506415, 0.19425843], 'xyz': [5.791867006091407, 1.7026756681807795, 2.2060726331013374], 'properties': {'magmom': -0.0, 'charge': 5.111, 'forces': [0.002388, 0.00025204, 0.00120332]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.11894899, 0.92493585, 0.80574157], 'xyz': [0.7819487439085925, 11.53095669181922, 9.157500426898663], 'properties': {'magmom': -0.0, 'charge': 5.111, 'forces': [-0.002388, -0.00025204, -0.00120332]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.82801488, 0.90822971, 0.02414453], 'xyz': [5.443217259378359, 6.758141871614211, 0.2847316246781722], 'properties': {'magmom': -0.0, 'charge': 5.079, 'forces': [-0.00142046, -0.0024976, -0.00105377]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.17198512, 0.09177029, 0.97585547], 'xyz': [1.13059849062164, 6.475490488385788, 11.078841435321827], 'properties': {'magmom': -0.0, 'charge': 5.079, 'forces': [0.00142046, 0.0024976, 0.00105377]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.32801488, 0.09177029, 0.47585547], 'xyz': [2.15630938437836, 3.500077978385788, 5.4029160453218275], 'properties': {'magmom': -0.0, 'charge': 5.079, 'forces': [-0.00142046, 0.0024976, 0.00105377]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.67198512, 0.90822971, 0.52414453], 'xyz': [4.41750636562164, 9.733554381614212, 5.960657014678173], 'properties': {'magmom': -0.0, 'charge': 5.079, 'forces': [0.00142046, -0.0024976, -0.00105377]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.6184829, 0.27691493, 0.27738671], 'xyz': [4.065792629125674, 3.6673978588430702, 3.152098614620774], 'properties': {'magmom': -0.0, 'charge': 5.083, 'forces': [-0.00015619, -0.00081271, 0.00162532]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.3815171, 0.72308507, 0.72261329], 'xyz': [2.508023120874325, 9.566234501156929, 8.211474445379226], 'properties': {'magmom': -0.0, 'charge': 5.083, 'forces': [0.00015619, 0.00081271, -0.00162532]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.1184829, 0.72308507, 0.22261329], 'xyz': [0.7788847541256749, 6.590821991156929, 2.5355490553792257], 'properties': {'magmom': -0.0, 'charge': 5.083, 'forces': [-0.00015619, 0.00081271, -0.00162532]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.8815171, 0.27691493, 0.77738671], 'xyz': [5.794930995874325, 6.642810368843071, 8.828024004620774], 'properties': {'magmom': -0.0, 'charge': 5.083, 'forces': [0.00015619, -0.00081271, 0.00162532]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.00041842, 0.75092543, 0.42596795], 'xyz': [0.002750615986115, 8.003705967974765, 4.844327163612081], 'properties': {'magmom': 0.0, 'charge': 5.079, 'forces': [0.00281691, 0.00046559, 0.00103134]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.99958158, 0.24907457, 0.57403205], 'xyz': [6.571065134013884, 5.229926392025235, 6.519245896387918], 'properties': {'magmom': 0.0, 'charge': 5.079, 'forces': [-0.00281691, -0.00046559, -0.00103134]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.50041842, 0.24907457, 0.07403205], 'xyz': [3.289658490986115, 2.254513882025235, 0.8433205063879186], 'properties': {'magmom': 0.0, 'charge': 5.079, 'forces': [0.00281691, -0.00046559, -0.00103134]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.49958158, 0.75092543, 0.92596795], 'xyz': [3.284157259013885, 10.979118477974765, 10.52025255361208], 'properties': {'magmom': 0.0, 'charge': 5.079, 'forces': [-0.00281691, 0.00046559, 0.00103134]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.4474547, 0.70742477, 0.13387771], 'xyz': [2.941484754271525, 5.948721133742116, 1.5280524179209896], 'properties': {'magmom': 0.0, 'charge': 5.138, 'forces': [-0.00285464, -0.00161317, 0.0017129]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.5525453, 0.29257523, 0.86612229], 'xyz': [3.632330995728475, 7.284911226257884, 9.83552064207901], 'properties': {'magmom': 0.0, 'charge': 5.138, 'forces': [0.00285464, 0.00161317, -0.0017129]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.9474547, 0.29257523, 0.36612229], 'xyz': [6.228392629271524, 4.309498716257885, 4.1595952520790105], 'properties': {'magmom': 0.0, 'charge': 5.138, 'forces': [-0.00285464, 0.00161317, -0.0017129]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.0525453, 0.70742477, 0.63387771], 'xyz': [0.345423120728475, 8.924133643742117, 7.20397780792099], 'properties': {'magmom': 0.0, 'charge': 5.138, 'forces': [0.00285464, -0.00161317, 0.0017129]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.84295147, 0.50833937, 0.08351107], 'xyz': [5.541407649971652, 4.199097459849947, 0.9539641015482982], 'properties': {'magmom': 0.0, 'charge': 5.096, 'forces': [0.0001705, 0.00140337, 0.00120707]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.15704853, 0.49166063, 0.91648893], 'xyz': [1.0324081000283474, 9.034534900150053, 10.4096089584517], 'properties': {'magmom': 0.0, 'charge': 5.096, 'forces': [-0.0001705, -0.00140337, -0.00120707]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.34295147, 0.49166063, 0.41648893], 'xyz': [2.254499774971652, 6.059122390150053, 4.733683568451701], 'properties': {'magmom': 0.0, 'charge': 5.096, 'forces': [0.0001705, -0.00140337, -0.00120707]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.65704853, 0.50833937, 0.58351107], 'xyz': [4.319315975028347, 7.174509969849947, 6.629889491548298], 'properties': {'magmom': 0.0, 'charge': 5.096, 'forces': [-0.0001705, 0.00140337, 0.00120707]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.68424806, 0.65810505, 0.31219909], 'xyz': [4.498120673734945, 6.650694444624298, 3.551751974997304], 'properties': {'magmom': -0.0, 'charge': 5.068, 'forces': [0.00047944, -0.00046648, 0.00150914]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.31575194, 0.34189495, 0.68780091], 'xyz': [2.075695076265055, 6.582937915375701, 7.811821085002696], 'properties': {'magmom': -0.0, 'charge': 5.068, 'forces': [-0.00047944, 0.00046648, -0.00150914]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.18424806, 0.34189495, 0.18780091], 'xyz': [1.2112127987349448, 3.607525405375701, 2.1358956950026955], 'properties': {'magmom': -0.0, 'charge': 5.068, 'forces': [0.00047944, 0.00046648, -0.00150914]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.81575194, 0.65810505, 0.81219909], 'xyz': [5.362602951265054, 9.626106954624298, 9.227677364997303], 'properties': {'magmom': -0.0, 'charge': 5.068, 'forces': [-0.00047944, -0.00046648, 0.00150914]}, 'label': 'O'}]}
| 11
|
0.01345
| -0.580111
|
agm005630322
|
U2(Al3Rh)3
|
['U', 'Al', 'Rh']
| 15
| 0.0034
| 0
| 28
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[7.04165194, -0.05477126, -2.95222114], [-4.15903577, 6.40358387, 0.00517393], [0.23497761, 0.19781433, 10.37792342]], 'pbc': [True, True, True], 'a': 7.635670998313812, 'b': 7.63567231393643, 'c': 10.382467890522905, 'alpha': 89.75200601365044, 'beta': 111.4526019030853, 'gamma': 120.56986633177692, 'volume': 472.45906509384884}, 'properties': {}, 'sites': [{'species': [{'element': 'U', 'occu': 1}], 'abc': [0.33890815, 0.24964678, 0.75170977], 'xyz': [1.5248183092122405, 1.7287706317126739, 6.801946277141968], 'properties': {'magmom': 2.182, 'charge': 11.772, 'forces': [-0.00413721, -0.00236017, -0.00112081]}, 'label': 'U'}, {'species': [{'element': 'U', 'occu': 1}], 'abc': [0.66109185, 0.75035322, 0.24829023], 'xyz': [1.5927754707877602, 4.817856308287327, 0.6289299328580321], 'properties': {'magmom': 2.182, 'charge': 11.772, 'forces': [0.00413721, 0.00236017, 0.00112081]}, 'label': 'U'}, {'species': [{'element': 'U', 'occu': 1}], 'abc': [0.99793701, 0.58719938, 0.74829023], 'xyz': [4.760773306754228, 3.8535447412966644, 4.822606094051959], 'properties': {'magmom': 2.182, 'charge': 11.772, 'forces': [0.00176206, -0.00287098, 0.00354905]}, 'label': 'U'}, {'species': [{'element': 'U', 'occu': 1}], 'abc': [0.00206299, 0.41280062, 0.25170977], 'xyz': [-1.643179526754227, 2.6930821987033364, 2.6082701159480415], 'properties': {'magmom': 2.182, 'charge': 11.772, 'forces': [-0.00176206, 0.00287098, -0.00354905]}, 'label': 'U'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.46169989, 0.92172928, 0.74836779], 'xyz': [-0.4065254449648767, 6.025120738169983, 6.4082324017946375], 'properties': {'magmom': -0.007, 'charge': 0.813, 'forces': [0.0006774, -0.00043849, -0.00096971]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.53830011, 0.07827072, 0.25163221], 'xyz': [3.524119224964877, 0.5215062018300172, 1.0226438082053628], 'properties': {'magmom': -0.007, 'charge': 0.813, 'forces': [-0.0006774, 0.00043849, 0.00096971]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.67336149, 0.7133321, 0.75163221], 'xyz': [1.951420262895392, 4.679684694298019, 5.816160220097613], 'properties': {'magmom': -0.007, 'charge': 0.813, 'forces': [-0.00047351, 0.00088756, 0.00076125]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.32663851, 0.2866679, 0.24836779], 'xyz': [1.1661735171046086, 1.866942245701981, 1.6147159899023875], 'properties': {'magmom': -0.007, 'charge': 0.813, 'forces': [0.00047351, -0.00088756, -0.00076125]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.44848171, 0.64215676, 0.92344294], 'xyz': [0.7042875835012858, 4.270211008473137, 8.262725403019573], 'properties': {'magmom': 0.001, 'charge': 0.81, 'forces': [0.00250784, 0.00205254, -0.00082538]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.55151829, 0.35784324, 0.07655706], 'xyz': [2.4133061964987146, 2.2764159315268633, -0.831849193019572], 'properties': {'magmom': 0.001, 'charge': 0.81, 'forces': [-0.00250784, -0.00205254, 0.00082538]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.21871382, 0.52503877, 0.57655706], 'xyz': [-0.5080704301715653, 3.4642018157264967, 5.340489966769456], 'properties': {'magmom': 0.001, 'charge': 0.81, 'forces': [-0.00022468, 0.00297598, -0.0015088]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.78128618, 0.47496123, 0.42344294], 'xyz': [3.625664210171566, 3.0824251242735037, 2.090386243230544], 'properties': {'magmom': 0.001, 'charge': 0.81, 'forces': [0.00022468, -0.00297598, 0.0015088]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.88306175, 0.13306175, 0.75], 'xyz': [5.841038114658498, 0.9520664188086676, 5.177137450904783], 'properties': {'magmom': -0.004, 'charge': 0.803, 'forces': [0.00035911, 0.00079091, -0.00036713]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.11693825, 0.86693825, 0.25], 'xyz': [-2.7234443346584976, 5.594560521191333, 2.2537387590952176], 'properties': {'magmom': -0.004, 'charge': 0.803, 'forces': [-0.00035911, -0.00079091, 0.00036713]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.13111568, 0.98403607, 0.94478408], 'xyz': [-2.947367126579356, 6.481067964130701, 9.422905682137333], 'properties': {'magmom': -0.006, 'charge': 0.783, 'forces': [0.00134248, 0.00195816, 0.00035548]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.86888432, 0.01596393, 0.05521592], 'xyz': [6.064960906579357, 0.06555897586929951, -1.992029472137333], 'properties': {'magmom': -0.006, 'charge': 0.783, 'forces': [-0.00134248, -0.00195816, -0.00035548]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.53925199, 0.1863306, 0.55521592], 'xyz': [3.1527325010023497, 1.2734777789177483, 4.170961236141036], 'properties': {'magmom': -0.006, 'charge': 0.783, 'forces': [0.00019227, 0.00142204, -0.00192453]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.46074801, 0.8136694, 0.44478408], 'xyz': [-0.0351387210023495, 5.273149161082252, 3.2599149738589643], 'properties': {'magmom': -0.006, 'charge': 0.783, 'forces': [-0.00019227, -0.00142204, 0.00192453]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.88094385, 0.8612592, 0.57275192], 'xyz': [2.755876027626497, 5.580193653666367, 3.3476906021076336], 'properties': {'magmom': 0.001, 'charge': 0.815, 'forces': [-0.00136353, 0.00302753, 0.00127559]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.11905615, 0.1387408, 0.42724808], 'xyz': [0.3617177523735038, 0.9664332863336333, 4.083185607892366], 'properties': {'magmom': 0.001, 'charge': 0.815, 'forces': [0.00136353, -0.00302753, -0.00127559]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.78850728, 0.30819193, 0.92724808], 'xyz': [4.488495094736276, 2.113768292256383, 7.2966562679945195], 'properties': {'magmom': 0.001, 'charge': 0.815, 'forces': [0.00252373, -0.00047226, -0.00246172]}, 'label': 'Al'}, {'species': [{'element': 'Al', 'occu': 1}], 'abc': [0.21149272, 0.69180807, 0.07275192], 'xyz': [-1.370901314736276, 4.432858647743617, 0.1342199420054808], 'properties': {'magmom': 0.001, 'charge': 0.815, 'forces': [-0.00252373, 0.00047226, 0.00246172]}, 'label': 'Al'}, {'species': [{'element': 'Rh', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [3.52082597, -0.02738563, -1.47611057], 'properties': {'magmom': -0.008, 'charge': 13.455, 'forces': [-0.0, -0.0, -0.0]}, 'label': 'Rh'}, {'species': [{'element': 'Rh', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [1.5587968900000002, 3.27331347, 3.7154381050000005], 'properties': {'magmom': -0.008, 'charge': 13.455, 'forces': [0.0, -0.0, -0.0]}, 'label': 'Rh'}, {'species': [{'element': 'Rh', 'occu': 1}], 'abc': [0.84223536, 0.17227125, 0.49768149], 'xyz': [5.331189972849425, 1.1554716363787354, 2.679326675512498], 'properties': {'magmom': -0.017, 'charge': 13.461, 'forces': [0.00366086, 0.00296405, 0.00017395]}, 'label': 'Rh'}, {'species': [{'element': 'Rh', 'occu': 1}], 'abc': [0.15776464, 0.82772875, 0.50231851], 'xyz': [-2.2135961928494248, 5.3911553036212645, 4.751549534487503], 'properties': {'magmom': -0.017, 'charge': 13.461, 'forces': [-0.00366086, -0.00296405, -0.00017395]}, 'label': 'Rh'}, {'species': [{'element': 'Rh', 'occu': 1}], 'abc': [0.17458976, 0.34455387, 0.00231851], 'xyz': [-0.2030667498752343, 2.1972757376420273, -0.4895835634664131], 'properties': {'magmom': -0.017, 'charge': 13.461, 'forces': [-0.00075738, 0.00343073, -0.00314233]}, 'label': 'Rh'}, {'species': [{'element': 'Rh', 'occu': 1}], 'abc': [0.82541024, 0.65544613, 0.99768149], 'xyz': [3.3206605298752345, 4.349351202357973, 7.920459773466413], 'properties': {'magmom': -0.017, 'charge': 13.461, 'forces': [0.00075738, -0.00343073, 0.00314233]}, 'label': 'Rh'}]}
| 8
|
0.033523
| -1.833311
|
agm004727747
|
Na4Tb3AsS8
|
['Na', 'Tb', 'As', 'S']
| 166
| 2.2612
| 2.0941
| 16
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[7.91142761, -0.0, 0.0], [-0.0, 8.08582513, 0.11216634], [-3.95571381, -3.95214353, 5.59723172]], 'pbc': [True, True, True], 'a': 7.91142761, 'b': 8.086603076741712, 'c': 7.9117705449361795, 'alpha': 119.31864037772812, 'beta': 119.99856621427946, 'gamma': 90.0, 'volume': 361.56438087313705}, 'properties': {}, 'sites': [{'species': [{'element': 'Na', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [3.955713805, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 6.016, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Na'}, {'species': [{'element': 'Na', 'occu': 1}], 'abc': [0.5, 0.0, 0.5], 'xyz': [1.9778568999999997, -1.976071765, 2.79861586], 'properties': {'magmom': -0.0, 'charge': 6.027, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Na'}, {'species': [{'element': 'Na', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 6.027, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Na'}, {'species': [{'element': 'Na', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [-1.977856905, -1.976071765, 2.79861586], 'properties': {'magmom': -0.0, 'charge': 6.027, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Na'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [3.955713805, 4.042912565, 0.05608317], 'properties': {'magmom': -0.0, 'charge': 7.894, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Tb'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [1.9778568999999997, 2.0668408, 2.85469903], 'properties': {'magmom': -0.0, 'charge': 7.894, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Tb'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.0, 0.5, 0.5], 'xyz': [-1.977856905, 2.0668408, 2.85469903], 'properties': {'magmom': -0.0, 'charge': 7.894, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Tb'}, {'species': [{'element': 'As', 'occu': 1}], 'abc': [0.0, 0.5, 0.0], 'xyz': [0.0, 4.042912565, 0.05608317], 'properties': {'magmom': 0.0, 'charge': 2.46, 'forces': [0.0, 0.0, 0.0]}, 'label': 'As'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.23455558, 0.72238688, 0.98808584], 'xyz': [-2.0529153110618865, 1.9360369282456784, 5.6115728981244635], 'properties': {'magmom': -0.0, 'charge': 3.75, 'forces': [-0.00286166, -0.00292984, -4.417e-05]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.23464181, 0.72247143, 0.46928363], 'xyz': [-4.1903556370329515e-08, 3.9871013823616224, 2.7077261955704097], 'properties': {'magmom': -0.0, 'charge': 3.75, 'forces': [0.0, -7.076e-05, -0.00409335]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.25693999, 0.27111697, 0.51387999], 'xyz': [-4.2126537876743474e-08, 0.16127693152049158, 2.9067155785380723], 'properties': {'magmom': 0.0, 'charge': 3.792, 'forces': [0.0, -0.00047618, -0.00033577]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.75353026, 0.72238688, 0.98808584], 'xyz': [2.0529153011810273, 1.9360369282456784, 5.6115728981244635], 'properties': {'magmom': -0.0, 'charge': 3.75, 'forces': [0.00286166, -0.00292984, -4.417e-05]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.24646974, 0.27761312, 0.01191416], 'xyz': [1.9027984988189717, 2.1976446717543205, 0.097825161875536], 'properties': {'magmom': -0.0, 'charge': 3.75, 'forces': [-0.00286166, 0.00292984, 4.417e-05]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.74306001, 0.72888303, 0.48612001], 'xyz': [3.955713842126538, 3.9724046684795082, 2.802682481461927], 'properties': {'magmom': 0.0, 'charge': 3.792, 'forces': [-0.0, 0.00047618, 0.00033577]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.76535819, 0.27752857, 0.53071637], 'xyz': [3.9557138419035556, 0.1465802176383776, 3.0016718644295906], 'properties': {'magmom': -0.0, 'charge': 3.75, 'forces': [-0.0, 7.076e-05, 0.00409335]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.76544442, 0.27761312, 0.01191416], 'xyz': [6.008629111061886, 2.1976446717543205, 0.097825161875536], 'properties': {'magmom': -0.0, 'charge': 3.75, 'forces': [0.00286166, 0.00292984, 4.417e-05]}, 'label': 'S'}]}
| 6
|
0.057871
| -0.32242
|
agm005964755
|
Sm3Cd3In
|
['Sm', 'Cd', 'In']
| 44
| 0.037
| 0
| 7
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.82168236, 0.0, -1.05189237], [-0.17928025, 3.53764785, -0.82178874], [-0.11611336, 0.6909297, 11.04455939]], 'pbc': [True, True, True], 'a': 4.93508848338096, 'b': 3.6362660039992223, 'c': 11.066759158938526, 'alpha': 99.45585611266772, 'beta': 102.88347719037799, 'gamma': 89.99999716978333, 'volume': 190.82758139143743}, 'properties': {}, 'sites': [{'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.30047633, 0.80047633, 0.60095266], 'xyz': [1.2355131908435186, 3.2470194088883924, 5.663366150425351], 'properties': {'magmom': -0.0, 'charge': 8.974, 'forces': [-0.0003783, -0.00042199, -0.00173407]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.69937524, 0.19937524, 0.39875048], 'xyz': [3.2901209568233427, 0.98082793865049, 3.504511552161291], 'properties': {'magmom': -0.0, 'charge': 8.969, 'forces': [0.00040548, 0.00045231, 0.00185864]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.99961265, 0.99961265, 0.99922529], 'xyz': [4.524580469723817, 4.2266719719574155, 9.163047719772932], 'properties': {'magmom': 0.0, 'charge': 8.915, 'forces': [-0.00091734, -0.00102329, -0.00420493]}, 'label': 'Sm'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.14223978, 0.64223978, 0.28448057], 'xyz': [0.5376621349605206, 2.4685742517874023, 2.4645561917894963], 'properties': {'magmom': 0.0, 'charge': 10.359, 'forces': [0.00022286, 0.0002486, 0.00102156]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.8562802, 0.3562802, 0.71256039], 'xyz': [3.9820993511454117, 1.7527230200221529, 6.67641388070954], 'properties': {'magmom': 0.0, 'charge': 10.362, 'forces': [0.00026584, 0.00029654, 0.00121856]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.56893368, 0.56893368, 0.13786836], 'xyz': [2.6252105579647753, 2.10794435445888, 0.4566950009631156], 'properties': {'magmom': 0.0, 'charge': 10.365, 'forces': [-0.00063938, -0.00071322, -0.00293079]}, 'label': 'Cd'}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.43308312, 0.43308312, 0.86616524], 'xyz': [1.9099726337617764, 2.13055485776292, 8.75495377372974], 'properties': {'magmom': 0.0, 'charge': 11.471, 'forces': [0.00104084, 0.00116105, 0.00477103]}, 'label': 'In'}]}
| 7
|
0.039652
| -1.57457
|
agm005151642
|
K2CaInBr5
|
['K', 'Ca', 'In', 'Br']
| 36
| 2.632
| 2.6311
| 18
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.45303086, -0.0, 0.0], [-2.22651543, 9.78079015, 0.0], [0.0, 0.0, 15.7484543]], 'pbc': [True, True, True], 'a': 4.45303086, 'b': 10.03101325481953, 'c': 15.7484543, 'alpha': 90.0, 'beta': 90.0, 'gamma': 102.82436521526832, 'volume': 685.9107042111723}, 'properties': {}, 'sites': [{'species': [{'element': 'K', 'occu': 1}], 'abc': [0.86969123, 0.73938247, 0.79778042], 'xyz': [2.226515407734846, 7.23174477965867, 12.563808485804808], 'properties': {'magmom': -0.0, 'charge': 7.544, 'forces': [0.0, 0.00180787, 0.00367456]}, 'label': 'K'}, {'species': [{'element': 'K', 'occu': 1}], 'abc': [0.06377089, 0.12754177, 0.6398361], 'xyz': [2.2265154285561237e-08, 1.2474592877295654, 10.07642958034023], 'properties': {'magmom': -0.0, 'charge': 7.558, 'forces': [0.0, 0.00030997, 0.0005974]}, 'label': 'K'}, {'species': [{'element': 'K', 'occu': 1}], 'abc': [0.13030877, 0.26061753, 0.29778042], 'xyz': [2.2265154313559547e-08, 2.549045370341329, 4.689581335804806], 'properties': {'magmom': -0.0, 'charge': 7.544, 'forces': [-0.0, -0.00180787, 0.00367456]}, 'label': 'K'}, {'species': [{'element': 'K', 'occu': 1}], 'abc': [0.93622911, 0.87245823, 0.1398361], 'xyz': [2.2265154077348455, 8.533330862270434, 2.20220243034023], 'properties': {'magmom': -0.0, 'charge': 7.558, 'forces': [-0.0, -0.00030997, 0.0005974]}, 'label': 'K'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.7511398, 0.50227959, 0.53918734], 'xyz': [2.2265154522651542, 4.912691266418038, 8.491367183128563], 'properties': {'magmom': 0.0, 'charge': 8.076, 'forces': [0.0, 0.00464042, 0.00030217]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.2488602, 0.49772041, 0.03918734], 'xyz': [-2.2265154279627546e-08, 4.868098883581961, 0.617140033128562], 'properties': {'magmom': 0.0, 'charge': 8.076, 'forces': [-0.0, -0.00464042, 0.00030217]}, 'label': 'Ca'}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.56331919, 0.12663838, 0.94119495], 'xyz': [2.2265154299999996, 1.238623419715957, 14.822365657465784], 'properties': {'magmom': 0.0, 'charge': 11.212, 'forces': [-0.0, -0.00245018, 0.00192704]}, 'label': 'In'}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.43668081, 0.87336162, 0.44119495], 'xyz': [-1.3903705688741748e-17, 8.542166730284043, 6.948138507465785], 'properties': {'magmom': 0.0, 'charge': 11.212, 'forces': [0.0, 0.00245018, 0.00192704]}, 'label': 'In'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.39177522, 0.78355044, 0.99077362], 'xyz': [8.391148835228251e-17, 7.663742425580165, 15.603153076215566], 'properties': {'magmom': -0.0, 'charge': 4.887, 'forces': [0.0, 0.00263375, -0.00317296]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.72698117, 0.45396233, 0.91670808], 'xyz': [2.2265154522651542, 4.44011028573505, 14.436735304320745], 'properties': {'magmom': -0.0, 'charge': 4.888, 'forces': [0.0, 0.00036062, -0.0001175]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.49105208, 0.98210417, 0.7597804], 'xyz': [-2.2265154344380055e-08, 9.605754792209925, 11.96536690743572], 'properties': {'magmom': 0.0, 'charge': 4.886, 'forces': [0.0, 0.00110438, -0.00075936]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.23408376, 0.46816752, 0.66222568], 'xyz': [4.449074915028461e-18, 4.579048268165928, 10.429030857766424], 'properties': {'magmom': -0.0, 'charge': 4.889, 'forces': [-0.0, -0.00085853, -0.0026507]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.89588587, 0.79177174, 0.57648342], 'xyz': [2.22651543, 7.74415323564036, 9.078722794577706], 'properties': {'magmom': -0.0, 'charge': 4.879, 'forces': [-0.0, -0.0021843, 0.00019936]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.60822478, 0.21644956, 0.49077362], 'xyz': [2.22651543, 2.1170477244198342, 7.728925926215567], 'properties': {'magmom': -0.0, 'charge': 4.887, 'forces': [-0.0, -0.00263375, -0.00317296]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.27301883, 0.54603767, 0.41670808], 'xyz': [-2.22651544125619e-08, 5.340679864264951, 6.562508154320744], 'properties': {'magmom': -0.0, 'charge': 4.888, 'forces': [-0.0, -0.00036062, -0.0001175]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.50894792, 0.01789583, 0.2597804], 'xyz': [2.2265154522651542, 0.1750353577900745, 4.0911397574357204], 'properties': {'magmom': 0.0, 'charge': 4.886, 'forces': [-0.0, -0.00110438, -0.00075936]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.76591624, 0.53183248, 0.16222568], 'xyz': [2.22651543, 5.201741881834073, 2.5548037077664243], 'properties': {'magmom': -0.0, 'charge': 4.889, 'forces': [0.0, 0.00085853, -0.0026507]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.10411413, 0.20822826, 0.07648342], 'xyz': [-1.9863582804437385e-17, 2.036636914359639, 1.204495644577706], 'properties': {'magmom': -0.0, 'charge': 4.879, 'forces': [0.0, 0.0021843, 0.00019936]}, 'label': 'Br'}]}
| 9
|
0.036833
| -0.429975
|
agm002316537
|
Th3(SiAg)4
|
['Si', 'Ag', 'Th']
| 71
| 0.0156
| 0
| 11
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.18957651, 0.00101327, -0.00046338], [-0.00202277, 4.28516037, 0.00113179], [2.09131045, 2.14841586, 12.91966644]], 'pbc': [True, True, True], 'a': 4.189576658157826, 'b': 4.285160996878135, 'c': 13.262995552537934, 'alpha': 80.66721123073965, 'beta': 80.93171200316199, 'gamma': 90.01319033959777, 'volume': 231.94086130796498}, 'properties': {}, 'sites': [{'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.31079235, 0.81077225, 0.37951194], 'xyz': [2.094125609285339, 4.289953502315585, 4.903941283762978], 'properties': {'magmom': -0.0, 'charge': 1.621, 'forces': [-0.00209188, -0.00616835, -0.0028391]}, 'label': 'Si'}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.45502139, 0.45422327, 0.09158166], 'xyz': [2.0969538204740386, 2.143636106088783, 1.1835077367645455], 'properties': {'magmom': -0.0, 'charge': 1.646, 'forces': [-0.00754751, -0.00503396, -0.01366332]}, 'label': 'Si'}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.54499211, 0.54577681, 0.90841858], 'xyz': [4.181967430561533, 4.290954266022998, 11.736830207790312], 'properties': {'magmom': -0.0, 'charge': 1.646, 'forces': [0.00761875, 0.00503591, 0.01365005]}, 'label': 'Si'}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.68924785, 0.18922746, 0.62048817], 'xyz': [4.184907232321116, 2.144635032047106, 8.016394968444235], 'properties': {'magmom': -0.0, 'charge': 1.621, 'forces': [0.00203627, 0.00617026, 0.00282219]}, 'label': 'Si'}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.24997757, 0.25053919, 0.49938614], 'xyz': [2.0911648253086876, 2.1467430063324344, 6.452070076702605], 'properties': {'magmom': 0.0, 'charge': 9.576, 'forces': [0.00234068, -0.00113032, 0.00205628]}, 'label': 'Ag'}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.59530879, 0.09480911, 0.81103517], 'xyz': [4.190026272095615, 2.1493162716704104, 10.478135317324192], 'properties': {'magmom': -0.0, 'charge': 9.671, 'forces': [-0.00380633, -0.0049044, 0.01424258]}, 'label': 'Ag'}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.40471045, 0.90519105, 0.18896492], 'xyz': [2.088918713250735, 4.285274126807991, 2.4422006867114434], 'properties': {'magmom': 0.0, 'charge': 9.671, 'forces': [0.00385731, 0.00489946, -0.01424086]}, 'label': 'Ag'}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.75006576, 0.74946068, 0.50061356], 'xyz': [4.187880271911316, 4.287845335976948, 6.468260877172075], 'properties': {'magmom': 0.0, 'charge': 9.576, 'forces': [-0.00243157, 0.00113146, -0.00204341]}, 'label': 'Ag'}, {'species': [{'element': 'Th', 'occu': 1}], 'abc': [0.85456927, 0.35441928, 0.29058738], 'xyz': [4.187274855504963, 2.1439118983319934, 3.754297159162106], 'properties': {'magmom': 0.0, 'charge': 9.193, 'forces': [0.00099057, 0.0046494, 0.02863734]}, 'label': 'Th'}, {'species': [{'element': 'Th', 'occu': 1}], 'abc': [0.14546023, 0.6455808, 0.70941246], 'xyz': [2.0917125922305884, 4.290677630625764, 9.166035610112097], 'properties': {'magmom': -0.0, 'charge': 9.193, 'forces': [-0.00099618, -0.0046448, -0.02864099]}, 'label': 'Th'}, {'species': [{'element': 'Th', 'occu': 1}], 'abc': [8.22e-06, 9e-08, 3e-08], 'xyz': [3.45008761764e-05, 4.584459885e-07, 3.838828707e-07], 'properties': {'magmom': 0.0, 'charge': 9.239, 'forces': [2.99e-05, -4.67e-06, 1.924e-05]}, 'label': 'Th'}]}
| 6
|
0.028122
| -0.194938
|
agm005873646
|
NaSm2Tl9
|
['Na', 'Sm', 'Tl']
| 123
| 0
| 0
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.8145496, 0.0, 0.0], [0.0, 4.8145496, 0.0], [0.0, 0.0, 14.51079694]], 'pbc': [True, True, True], 'a': 4.8145496, 'b': 4.8145496, 'c': 14.51079694, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 336.3586456958048}, 'properties': {}, 'sites': [{'species': [{'element': 'Na', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.0, 'charge': 6.047, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Na'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.0, 0.0, 0.33799012], 'xyz': [0.0, 0.0, 4.904505999046233], 'properties': {'magmom': 0.0, 'charge': 8.934, 'forces': [0.0, 0.0, -0.00084231]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.0, 0.0, 0.66200988], 'xyz': [0.0, 0.0, 9.606290940953768], 'properties': {'magmom': 0.0, 'charge': 8.934, 'forces': [0.0, 0.0, 0.00084231]}, 'label': 'Sm'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [2.4072748, 2.4072748, 0.0], 'properties': {'magmom': -0.0, 'charge': 11.206, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Tl'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.5, 0.5, 0.33370577], 'xyz': [2.4072748, 2.4072748, 4.842336666176344], 'properties': {'magmom': -0.0, 'charge': 11.261, 'forces': [-0.0, -0.0, 0.0031871]}, 'label': 'Tl'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.5, 0.5, 0.66629423], 'xyz': [2.4072748, 2.4072748, 9.668460273823657], 'properties': {'magmom': -0.0, 'charge': 11.261, 'forces': [-0.0, -0.0, -0.0031871]}, 'label': 'Tl'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.5, 0.0, 0.16744754], 'xyz': [2.4072748, 0.0, 2.429797251042528], 'properties': {'magmom': -0.0, 'charge': 11.23, 'forces': [0.0, 0.0, 0.0004585]}, 'label': 'Tl'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.5, 0.0, 0.5], 'xyz': [2.4072748, 0.0, 7.25539847], 'properties': {'magmom': -0.0, 'charge': 11.269, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Tl'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.5, 0.0, 0.83255246], 'xyz': [2.4072748, 0.0, 12.080999688957474], 'properties': {'magmom': -0.0, 'charge': 11.23, 'forces': [0.0, 0.0, -0.0004585]}, 'label': 'Tl'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.0, 0.5, 0.16744754], 'xyz': [0.0, 2.4072748, 2.429797251042528], 'properties': {'magmom': -0.0, 'charge': 11.23, 'forces': [0.0, 0.0, 0.0004585]}, 'label': 'Tl'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.0, 0.5, 0.5], 'xyz': [0.0, 2.4072748, 7.25539847], 'properties': {'magmom': -0.0, 'charge': 11.269, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Tl'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.0, 0.5, 0.83255246], 'xyz': [0.0, 2.4072748, 12.080999688957474], 'properties': {'magmom': -0.0, 'charge': 11.23, 'forces': [0.0, 0.0, -0.0004585]}, 'label': 'Tl'}]}
| 6
|
0.086688
| 0.031186
|
agm001401728
|
GdHoTmMg
|
['Gd', 'Mg', 'Tm', 'Ho']
| 216
| 0
| 0
| 4
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.47417875, 0.0, 0.0], [2.73708937, 4.74077786, 0.0], [2.73708937, 1.58025929, 4.46964823]], 'pbc': [True, True, True], 'a': 5.47417875, 'b': 5.474178745458826, 'c': 5.474178745980116, 'alpha': 59.99999999025288, 'beta': 60.00000003613704, 'gamma': 60.00000003298697, 'volume': 115.99570933828197}, 'properties': {}, 'sites': [{'species': [{'element': 'Gd', 'occu': 1}], 'abc': [0.75, 0.75, 0.75], 'xyz': [8.2112681175, 4.7407778625, 3.3522361724999996], 'properties': {'magmom': 7.143, 'charge': 16.14, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Gd'}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': -0.005, 'charge': 6.308, 'forces': [-0.0, -0.0, -0.0]}, 'label': 'Mg'}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [5.474178745, 3.1605185749999998, 2.234824115], 'properties': {'magmom': 0.057, 'charge': 8.183, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Tm'}, {'species': [{'element': 'Ho', 'occu': 1}], 'abc': [0.25, 0.25, 0.25], 'xyz': [2.7370893725, 1.5802592874999999, 1.1174120575], 'properties': {'magmom': 0.008, 'charge': 7.948, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Ho'}]}
| 4
|
0.028522
| -1.339104
|
agm004618681
|
Tb6Sb3AsP2
|
['Tb', 'Sb', 'As', 'P']
| 12
| 0.1997
| 0
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.20353117, 0.0, -0.0], [0.0, 8.51564481, 0.22569856], [-2.10176558, -2.53358108, 8.90792103]], 'pbc': [True, True, True], 'a': 4.20353117, 'b': 8.518635241050411, 'c': 9.496710415660939, 'alpha': 103.99513096314993, 'beta': 102.7862879039986, 'gamma': 90.0, 'volume': 321.26965385800315}, 'properties': {}, 'sites': [{'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.33617824, 0.90156269, 0.67235648], 'xyz': [3.3617823053311466e-09, 5.97391798524474, 6.192779828731502], 'properties': {'magmom': -0.0, 'charge': 7.8, 'forces': [0.0, -0.00144847, 0.00103573]}, 'label': 'Tb'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.67238524, 0.56937598, 0.34477148], 'xyz': [2.1017634849582723, 3.975097110374065, 3.1997044560208137], 'properties': {'magmom': -0.0, 'charge': 7.802, 'forces': [0.0, 0.00273309, 0.00278458]}, 'label': 'Tb'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.66382176, 0.09843731, 0.32764352], 'xyz': [2.1017655866382174, 0.008145744755259414, 2.9408397612684998], 'properties': {'magmom': -0.0, 'charge': 7.8, 'forces': [-0.0, 0.00144847, -0.00103573]}, 'label': 'Tb'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.00653009, 0.2418368, 0.01305919], 'xyz': [2.080813225097172e-06, 2.0263097740828826, 0.17091245075077371], 'properties': {'magmom': -0.0, 'charge': 7.832, 'forces': [0.0, 0.00074319, 0.00391082]}, 'label': 'Tb'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.99346991, 0.7581632, 0.98694081], 'xyz': [2.101763509186775, 3.9557539559171175, 8.962707139249227], 'properties': {'magmom': -0.0, 'charge': 7.832, 'forces': [-0.0, -0.00074319, -0.00391082]}, 'label': 'Tb'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.32761476, 0.43062402, 0.65522852], 'xyz': [2.1050417276499005e-06, 2.006966619625935, 5.933915133979187], 'properties': {'magmom': -0.0, 'charge': 7.802, 'forces': [-0.0, -0.00273309, -0.00278458]}, 'label': 'Tb'}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [2.101765585, 4.257822405, 0.11284928], 'properties': {'magmom': 0.0, 'charge': 2.581, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Sb'}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.83443481, 0.16774387, 0.66886963], 'xyz': [2.101765567326692, -0.2661882235797858, 5.996097393313146], 'properties': {'magmom': 0.0, 'charge': 2.573, 'forces': [-0.0, -0.00232847, -0.00013076]}, 'label': 'Sb'}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.16556519, 0.83225613, 0.33113037], 'xyz': [2.2673307641251427e-08, 6.248251953579785, 3.137522196686854], 'properties': {'magmom': 0.0, 'charge': 2.573, 'forces': [0.0, 0.00232847, 0.00013076]}, 'label': 'Sb'}, {'species': [{'element': 'As', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [2.101765585, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 2.869, 'forces': [0.0, 0.0, -0.0]}, 'label': 'As'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.83270593, 0.66613588, 0.66541186], 'xyz': [2.1017655883270594, 3.986701650373174, 6.077782210185749], 'properties': {'magmom': -0.0, 'charge': 2.546, 'forces': [-0.0, -0.0017177, -0.00097936]}, 'label': 'P'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.16729407, 0.33386412, 0.33458814], 'xyz': [1.6729406435773783e-09, 1.9953620796268259, 3.0558373798142515], 'properties': {'magmom': -0.0, 'charge': 2.546, 'forces': [0.0, 0.0017177, 0.00097936]}, 'label': 'P'}]}
| 7
|
0
| -0.141693
|
agm002179696
|
Hg2Pd
|
['Hg', 'Pd']
| 123
| 0
| 0
| 3
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.00397233, 0.0, 0.0], [0.0, 4.80639749, 0.0], [0.0, 0.0, 4.80639749]], 'pbc': [True, True, True], 'a': 3.00397233, 'b': 4.80639749, 'c': 4.80639749, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 69.39613710565187}, 'properties': {}, 'sites': [{'species': [{'element': 'Hg', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [1.501986165, 2.403198745, 0.0], 'properties': {'magmom': 0.0, 'charge': 10.502, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Hg'}, {'species': [{'element': 'Hg', 'occu': 1}], 'abc': [0.5, 0.0, 0.5], 'xyz': [1.501986165, 0.0, 2.403198745], 'properties': {'magmom': -0.0, 'charge': 10.439, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Hg'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 8.561, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Pd'}]}
| 2
|
0
| -2.17876
|
agm002173899
|
CsTcO4
|
['Cs', 'Tc', 'O']
| 88
| 3.4426
| 3.4084
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.128108, 2.704e-05, 0.00017812], [2.764e-05, 6.12806185, 3.207e-05], [-3.06380962, -3.06398587, 7.23553628]], 'pbc': [True, True, True], 'a': 6.128108002648281, 'b': 6.128061850146249, 'c': 8.43373725333914, 'alpha': 111.30289038562023, 'beta': 111.30034559214677, 'gamma': 89.99948874945458, 'volume': 271.7231143006258}, 'properties': {}, 'sites': [{'species': [{'element': 'Cs', 'occu': 1}], 'abc': [0.62524104, 0.37479663, 0.24997854], 'xyz': [3.0656683228856187, 1.5308631219660576, 1.8088521830534001], 'properties': {'magmom': 0.0, 'charge': 6.571, 'forces': [-0.00109534, 0.00126083, -1.111e-05]}, 'label': 'Cs'}, {'species': [{'element': 'Cs', 'occu': 1}], 'abc': [0.37475739, 0.62520401, 0.75002128], 'xyz': [-0.0013513725117568966, 1.5332443714685307, 5.426892984290946], 'properties': {'magmom': 0.0, 'charge': 6.571, 'forces': [0.00115924, -0.0012727, 2.875e-05]}, 'label': 'Cs'}, {'species': [{'element': 'Tc', 'occu': 1}], 'abc': [0.87493527, 0.12483808, 0.74995395], 'xyz': [3.0639851515266923, -1.5328091722257375, 5.426478860581824], 'properties': {'magmom': -0.0, 'charge': 11.866, 'forces': [-0.00081994, 0.00011851, -0.00131358]}, 'label': 'Tc'}, {'species': [{'element': 'Tc', 'occu': 1}], 'abc': [0.12507072, 0.87516307, 0.25004894], 'xyz': [0.00036872146221200144, 4.596910384739671, 1.8092885212218444], 'properties': {'magmom': -0.0, 'charge': 11.865, 'forces': [-0.00176891, 0.00012747, -0.00045835]}, 'label': 'Tc'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.72576573, 0.11053895, 0.88774319], 'xyz': [1.727697705823931, -2.0426234432093286, 6.423430876943887], 'properties': {'magmom': -0.0, 'charge': 4.953, 'forces': [0.01045605, 0.00234473, -0.00358347]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.11084126, 0.16209601, 0.38792063], 'xyz': [-0.5092632655206641, -0.19524595693560898, 2.806838733589728], 'properties': {'magmom': -0.0, 'charge': 4.953, 'forces': [0.00230233, -0.01050375, -0.00275637]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.7229529, 0.27406207, 0.612194], 'xyz': [2.554695158682535, -0.19626490135333438, 4.429689458939453], 'properties': {'magmom': -0.0, 'charge': 4.953, 'forces': [0.00154494, -0.00963571, 0.00271619]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.16189079, 0.2768132, 0.88778039], 'xyz': [-1.7278982028871834, -1.0238137825997076, 6.423604933904388], 'properties': {'magmom': -0.0, 'charge': 4.953, 'forces': [-0.00825459, -0.00075541, -0.00056211]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.8381071, 0.72317648, 0.11221671], 'xyz': [4.7922201773419575, 4.087862446503384, 0.8121205523336044], 'properties': {'magmom': -0.0, 'charge': 4.953, 'forces': [0.01027982, 0.00148615, 0.00207805]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.27705482, 0.72594091, 0.38780689], 'xyz': [0.5096754436030304, 3.2603834562389724, 2.8060634521584915], 'properties': {'magmom': -0.0, 'charge': 4.953, 'forces': [-0.00132774, 0.00931627, -0.00242235]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.88915116, 0.83790342, 0.61208115], 'xyz': [3.5735373808651465, 3.259340029840543, 4.428920614296421], 'properties': {'magmom': -0.0, 'charge': 4.953, 'forces': [-0.00193875, 0.00998638, 0.00245861]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.27423281, 0.88946915, 0.11225632], 'xyz': [1.3366208686289875, 5.106777601823912, 0.8123120476430473], 'properties': {'magmom': -0.0, 'charge': 4.953, 'forces': [-0.01053711, -0.00247276, 0.00382575]}, 'label': 'O'}]}
| 3
|
0.092447
| -2.017911
|
agm004682340
|
Sm8Se3S3O
|
['Sm', 'Se', 'S', 'O']
| 166
| 0.0001
| 0
| 15
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[8.01906499, 4.749e-05, 2.725e-05], [-4.00949105, 6.94468555, -0.02441417], [-2.94e-06, -4.60643845, 6.68002516]], 'pbc': [True, True, True], 'a': 8.019064990186921, 'b': 8.019056797411134, 'c': 8.11430904833431, 'alpha': 119.61315256538566, 'beta': 90.00005310086482, 'gamma': 119.99935323610792, 'volume': 371.1097635349644}, 'properties': {}, 'sites': [{'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.25775899, 0.51551708, 0.27327936], 'xyz': [2.417074330808219e-05, 2.321271705733237, 1.8129341028121515], 'properties': {'magmom': -0.0, 'charge': 9.048, 'forces': [-5.328e-05, 6.314e-05, 0.00041903]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.74224101, 0.48448292, 0.72672064], 'xyz': [4.009546829256692, 0.017022884266762718, 4.842704137187848], 'properties': {'magmom': -0.0, 'charge': 9.048, 'forces': [5.328e-05, -6.314e-05, -0.00041903]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.77397963, 0.54795925, 0.28493512], 'xyz': [4.0095544075571885, 2.4929053492331024, 1.890016891229964], 'properties': {'magmom': -0.0, 'charge': 9.029, 'forces': [-3.59e-06, 0.0002535, -0.00286433]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.22602037, 0.45204075, 0.71506488], 'xyz': [1.659244281164868e-05, -0.154610759233102, 4.765621348770035], 'properties': {'magmom': -0.0, 'charge': 9.029, 'forces': [3.59e-06, -0.0002535, 0.00286433]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.77398357, 0.010956, 0.28494102], 'xyz': [6.162695727351815, -1.2364405391446796, 1.9031667921218256], 'properties': {'magmom': -0.0, 'charge': 9.029, 'forces': [-0.00017454, 0.00012185, -0.00307445]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.22601643, 0.989044, 0.71505898], 'xyz': [-2.1531247273518157, 3.57473512914468, 4.752471447878174], 'properties': {'magmom': -0.0, 'charge': 9.029, 'forces': [0.00017454, -0.00012185, 0.00307445]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.23697231, 0.01095593, 0.28494103], 'xyz': [1.8563678137143722, -1.23646657400179, 1.903152227074234], 'properties': {'magmom': 0.0, 'charge': 9.029, 'forces': [-0.00013752, 8.644e-05, -0.00317583]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.76302769, 0.98904407, 0.71505897], 'xyz': [2.1532031862856282, 3.5747611640017913, 4.752486012925766], 'properties': {'magmom': 0.0, 'charge': 9.029, 'forces': [0.00013752, -8.644e-05, 0.00317583]}, 'label': 'Sm'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 3.943, 'forces': [-0.0, 0.0, 0.0]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.0, 0.5, 0.0], 'xyz': [-2.004745525, 3.472342775, -0.012207085], 'properties': {'magmom': -0.0, 'charge': 3.943, 'forces': [-0.0, 0.0, 0.0]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [2.00478697, 3.47236652, -0.01219346], 'properties': {'magmom': 0.0, 'charge': 3.943, 'forces': [-0.0, 0.0, 0.0]}, 'label': 'Se'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.5, 0.0, 0.5], 'xyz': [4.009531025, -2.30319548, 3.3400262049999996], 'properties': {'magmom': -0.0, 'charge': 3.771, 'forces': [-0.0, 0.0, 0.0]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [2.0047855, 1.1691472950000001, 3.3278191199999996], 'properties': {'magmom': 0.0, 'charge': 3.771, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.0, 0.5, 0.5], 'xyz': [-2.004746995, 1.1691235500000001, 3.327805495], 'properties': {'magmom': 0.0, 'charge': 3.771, 'forces': [-0.0, 0.0, 0.0]}, 'label': 'S'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [-1.47e-06, -2.303219225, 3.34001258], 'properties': {'magmom': 0.0, 'charge': 4.906, 'forces': [-0.0, 0.0, 0.0]}, 'label': 'O'}]}
| 5
|
0.083647
| -1.757074
|
agm004967473
|
NbCd2NiO6
|
['Nb', 'Cd', 'Ni', 'O']
| 14
| 0.0975
| 0.0975
| 20
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.33254278, 0.0, 0.02349717], [0.0, 5.47719263, 0.0], [0.0803883, 0.0, 8.0430685]], 'pbc': [True, True, True], 'a': 5.33259454839088, 'b': 5.47719263, 'c': 8.043470219654521, 'alpha': 90.0, 'beta': 89.17489829210639, 'gamma': 90.0, 'volume': 234.90648361148723}, 'properties': {}, 'sites': [{'species': [{'element': 'Nb', 'occu': 1}], 'abc': [0.5, 0.0, 0.5], 'xyz': [2.70646554, 0.0, 4.0332828350000005], 'properties': {'magmom': 0.062, 'charge': 9.73, 'forces': [-0.0, 0.0, 0.0]}, 'label': 'Nb'}, {'species': [{'element': 'Nb', 'occu': 1}], 'abc': [0.0, 0.5, 0.0], 'xyz': [0.0, 2.738596315, 0.0], 'properties': {'magmom': 0.062, 'charge': 9.73, 'forces': [-0.0, 0.0, 0.0]}, 'label': 'Nb'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.01634402, 0.95542392, 0.25138189], 'xyz': [0.1073633486350626, 5.23304085314971, 2.0222657991458886], 'properties': {'magmom': -0.005, 'charge': 10.177, 'forces': [0.000646, 0.00131974, -0.00243403]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.51634402, 0.54457608, 0.75138189], 'xyz': [2.8138288886350624, 2.9827480918502904, 6.055548634145889], 'properties': {'magmom': -0.005, 'charge': 10.177, 'forces': [0.000646, -0.00131974, -0.00243403]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.98365598, 0.04457608, 0.74861811], 'xyz': [5.3055677313649365, 0.24415177685029038, 6.044299870854112], 'properties': {'magmom': -0.005, 'charge': 10.177, 'forces': [-0.000646, -0.00131974, 0.00243403]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.48365598, 0.45542392, 0.24861811], 'xyz': [2.5991021913649375, 2.49444453814971, 2.0110170358541115], 'properties': {'magmom': -0.005, 'charge': 10.177, 'forces': [-0.000646, 0.00131974, 0.00243403]}, 'label': 'Cd'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [2.66627139, 0.0, 0.011748585], 'properties': {'magmom': 1.378, 'charge': 14.268, 'forces': [-0.0, 0.0, 0.0]}, 'label': 'Ni'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.0, 0.5, 0.5], 'xyz': [0.04019415, 2.738596315, 4.02153425], 'properties': {'magmom': 1.378, 'charge': 14.268, 'forces': [-0.0, 0.0, 0.0]}, 'label': 'Ni'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.30042294, 0.71268741, 0.0523849], 'xyz': [1.6062293127000433, 3.9035262295457884, 0.4283944279587298], 'properties': {'magmom': -0.093, 'charge': 4.991, 'forces': [-0.00102519, -0.00044277, 0.00213769]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.80042294, 0.78731259, 0.5523849], 'xyz': [4.3126948527000435, 4.312262715454212, 4.461677262958729], 'properties': {'magmom': -0.093, 'charge': 4.991, 'forces': [-0.00102519, 0.00044277, 0.00213769]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.69957706, 0.28731259, 0.9476151], 'xyz': [3.806701767299957, 1.5736664004542116, 7.638171242041271], 'properties': {'magmom': -0.093, 'charge': 4.991, 'forces': [0.00102519, 0.00044277, -0.00213769]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.19957706, 0.21268741, 0.4476151], 'xyz': [1.1002362272999566, 1.1649299145457883, 3.6048884070412703], 'properties': {'magmom': -0.093, 'charge': 4.991, 'forces': [0.00102519, -0.00044277, -0.00213769]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.29014214, 0.70360177, 0.43929983], 'xyz': [1.582509940354738, 3.853762429098955, 3.540136143916099], 'properties': {'magmom': -0.097, 'charge': 4.988, 'forces': [0.00180933, 0.0010841, -0.00341664]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.79014214, 0.79639823, 0.93929983], 'xyz': [4.288975480354738, 4.362026515901045, 7.573418978916099], 'properties': {'magmom': -0.097, 'charge': 4.988, 'forces': [0.00180933, -0.0010841, -0.00341664]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.70985786, 0.29639823, 0.56070017], 'xyz': [3.8304211396452614, 1.6234302009010448, 4.526429526083902], 'properties': {'magmom': -0.097, 'charge': 4.988, 'forces': [-0.00180933, -0.0010841, 0.00341664]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.20985786, 0.20360177, 0.06070017], 'xyz': [1.1239555996452617, 1.115166114098955, 0.4931466910839012], 'properties': {'magmom': -0.097, 'charge': 4.988, 'forces': [-0.00180933, 0.0010841, 0.00341664]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.89566146, 0.53296935, 0.23972866], 'xyz': [4.795424431285936, 2.9191757958358906, 1.9491995433812783], 'properties': {'magmom': -0.013, 'charge': 4.987, 'forces': [-0.00256676, 0.0015787, -0.00222364]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.39566146, 0.96703065, 0.73972866], 'xyz': [2.169347191285937, 5.296613149164109, 5.958985208381279], 'properties': {'magmom': -0.013, 'charge': 4.987, 'forces': [-0.00256676, -0.0015787, -0.00222364]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.10433854, 0.46703065, 0.76027134], 'xyz': [0.6175066487140631, 2.5580168341641096, 6.117366126618721], 'properties': {'magmom': -0.013, 'charge': 4.987, 'forces': [0.00256676, -0.0015787, 0.00222364]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.60433854, 0.03296935, 0.26027134], 'xyz': [3.243583888714063, 0.1805794808358905, 2.107580461618722], 'properties': {'magmom': -0.013, 'charge': 4.987, 'forces': [0.00256676, 0.0015787, 0.00222364]}, 'label': 'O'}]}
| 6
|
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in Data Studio
Alex-20s: contains ~1.7M general inorganic materials curated from the Alexandria database, with energy above the convex hull less than 0.1 eV/atom and no more than 20 Wyckoff sites in the conventional cell.
The Alex-20s dataset differs from Alex-20 in that it restricts structures to those containing no more than 20 Wyckoff sites in the conventional cell, while Alex-20 limits the total number of atoms to 20 in the unit cell.
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