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': [0.437155919217108, 7.065943214871572, 5.214859767500523], 'properties': {'magmom': 0.002, 'charge': 2.251, 'forces': [0.00366568, -0.00418468, -0.0006479]}, 'label': 'Li'}, {'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.4523693, 0.76876667, 0.87642206], 'xyz': [4.151858300782892, 7.065943214871572, 12.141738292500523], 'properties': {'magmom': 0.002, 'charge': 2.251, 'forces': [-0.00366568, -0.00418468, -0.0006479]}, 'label': 'Li'}, {'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.9523693, 0.73123333, 0.87642206], 'xyz': [8.740872520782892, 6.720964095128429, 12.141738292500523], 'properties': {'magmom': 0.002, 'charge': 2.251, 'forces': [-0.00366568, 0.00418468, -0.0006479]}, 'label': 'Li'}, {'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.5476307, 0.73123333, 0.37642206], 'xyz': [5.0261701392171085, 6.720964095128429, 5.214859767500523], 'properties': {'magmom': 0.002, 'charge': 2.251, 'forces': [0.00366568, 0.00418468, -0.0006479]}, 'label': 'Li'}, {'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.28805826, 0.54158771, 0.37099122], 'xyz': [2.6438069026569146, 4.9778797053367745, 5.139622229563101], 'properties': {'magmom': 0.002, 'charge': 2.233, 'forces': [-0.00766567, -0.00029061, -0.00238339]}, 'label': 'Li'}, {'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.21194174, 0.54158771, 0.87099122], 'xyz': [1.9452073173430855, 4.9778797053367745, 12.066500754563101], 'properties': {'magmom': 0.002, 'charge': 2.233, 'forces': [0.00766567, -0.00029061, -0.00238339]}, 'label': 'Li'}, {'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.78805826, 0.45841229, 0.12900878], 'xyz': [7.232821122656914, 4.213391834663227, 1.787256295436899], 'properties': {'magmom': 0.002, 'charge': 2.233, 'forces': [-0.00766567, 0.00029061, 0.00238339]}, 'label': 'Li'}, {'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.71194174, 0.45841229, 0.62900878], 'xyz': [6.534221537343086, 4.213391834663227, 8.7141348204369], 'properties': {'magmom': 0.002, 'charge': 2.233, 'forces': [0.00766567, 0.00029061, 0.00238339]}, 'label': 'Li'}, {'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.4523693, 0.26876667, 0.62357794], 'xyz': [4.151858300782892, 2.470307444871572, 8.638897282499478], 'properties': {'magmom': 0.002, 'charge': 2.251, 'forces': [-0.00366568, -0.00418468, 0.0006479]}, 'label': 'Li'}, {'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.0476307, 0.26876667, 0.12357794], 'xyz': [0.437155919217108, 2.470307444871572, 1.712018757499477], 'properties': {'magmom': 0.002, 'charge': 2.251, 'forces': [0.00366568, -0.00418468, 0.0006479]}, 'label': 'Li'}, {'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.9523693, 0.23123333, 0.62357794], 'xyz': [8.740872520782892, 2.1253283251284283, 8.638897282499478], 'properties': {'magmom': 0.002, 'charge': 2.251, 'forces': [-0.00366568, 0.00418468, 0.0006479]}, 'label': 'Li'}, {'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.5476307, 0.23123333, 0.12357794], 'xyz': [5.0261701392171085, 2.1253283251284283, 1.712018757499477], 'properties': {'magmom': 0.002, 'charge': 2.251, 'forces': [0.00366568, 0.00418468, 0.0006479]}, 'label': 'Li'}, {'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.21194174, 0.04158771, 0.62900878], 'xyz': [1.9452073173430855, 0.3822439353367734, 8.7141348204369], 'properties': {'magmom': 0.002, 'charge': 2.233, 'forces': [0.00766567, -0.00029061, 0.00238339]}, 'label': 'Li'}, {'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.28805826, 0.04158771, 0.12900878], 'xyz': [2.6438069026569146, 0.3822439353367734, 1.787256295436899], 'properties': {'magmom': 0.002, 'charge': 2.233, 'forces': [-0.00766567, -0.00029061, 0.00238339]}, 'label': 'Li'}, {'species': [{'element': 'Fe', 'occu': 1}], 'abc': [0.89450674, 0.85615973, 0.12797658], 'xyz': [8.209808299491685, 7.869196560043084, 1.7729564474098891], 'properties': {'magmom': 4.364, 'charge': 12.118, 'forces': [-0.00340667, -0.0075203, 0.00984218]}, 'label': 'Fe'}, {'species': [{'element': 'Fe', 'occu': 1}], 'abc': [0.60549326, 0.85615973, 0.62797658], 'xyz': [5.557234360508315, 7.869196560043084, 8.699834972409889], 'properties': {'magmom': 4.364, 'charge': 12.118, 'forces': [0.00340667, -0.0075203, 0.00984218]}, 'label': 'Fe'}, {'species': [{'element': 'Fe', 'occu': 1}], 'abc': [0.39450674, 0.64384027, 0.12797658], 'xyz': [3.6207940794916857, 5.917710749956917, 1.7729564474098891], 'properties': {'magmom': 4.364, 'charge': 12.118, 'forces': [-0.00340667, 0.0075203, 0.00984218]}, 'label': 'Fe'}, {'species': [{'element': 'Fe', 'occu': 1}], 'abc': [0.10549326, 0.64384027, 0.62797658], 'xyz': [0.9682201405083145, 5.917710749956917, 8.699834972409889], 'properties': {'magmom': 4.364, 'charge': 12.118, 'forces': [0.00340667, 0.0075203, 0.00984218]}, 'label': 'Fe'}, {'species': [{'element': 'Fe', 'occu': 1}], 'abc': [0.89450674, 0.35615973, 0.37202342], 'xyz': [8.209808299491685, 3.2735607900430845, 5.153922077590111], 'properties': {'magmom': 4.364, 'charge': 12.118, 'forces': [-0.00340667, -0.0075203, -0.00984218]}, 'label': 'Fe'}, {'species': [{'element': 'Fe', 'occu': 1}], 'abc': [0.60549326, 0.35615973, 0.87202342], 'xyz': [5.557234360508315, 3.2735607900430845, 12.080800602590111], 'properties': {'magmom': 4.364, 'charge': 12.118, 'forces': [0.00340667, -0.0075203, -0.00984218]}, 'label': 'Fe'}, {'species': [{'element': 'Fe', 'occu': 1}], 'abc': [0.39450674, 0.14384027, 0.37202342], 'xyz': [3.6207940794916857, 1.3220749799569158, 5.153922077590111], 'properties': {'magmom': 4.364, 'charge': 12.118, 'forces': [-0.00340667, 0.0075203, -0.00984218]}, 'label': 'Fe'}, {'species': [{'element': 'Fe', 'occu': 1}], 'abc': [0.10549326, 0.14384027, 0.87202342], 'xyz': [0.9682201405083145, 1.3220749799569158, 12.080800602590111], 'properties': {'magmom': 4.364, 'charge': 12.118, 'forces': [0.00340667, 0.0075203, -0.00984218]}, 'label': 'Fe'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.93229323, 0.92870213, 0.72300064], 'xyz': [8.556613779359461, 8.53595345660638, 10.016275213554511], 'properties': {'magmom': 0.016, 'charge': 2.414, 'forces': [-0.0010287, -0.00026019, -0.00411655]}, 'label': 'P'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.56770677, 0.92870213, 0.22300064], 'xyz': [5.210428880640539, 8.53595345660638, 3.089396688554512], 'properties': {'magmom': 0.016, 'charge': 2.414, 'forces': [0.0010287, -0.00026019, -0.00411655]}, 'label': 'P'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.31372938, 0.84192451, 0.49146908], 'xyz': [2.8794171721035675, 7.738356787591446, 6.808693231907014], 'properties': {'magmom': 0.002, 'charge': 2.434, 'forces': [-0.001298, -0.0012868, -0.00395629]}, 'label': 'P'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.18627062, 0.84192451, 0.99146908], 'xyz': [1.7095970478964329, 7.738356787591446, 13.735571756907014], 'properties': {'magmom': 0.002, 'charge': 2.434, 'forces': [0.001298, -0.0012868, -0.00395629]}, 'label': 'P'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.81372938, 0.65807549, 0.49146908], 'xyz': [7.468431392103567, 6.048550522408555, 6.808693231907014], 'properties': {'magmom': 0.002, 'charge': 2.434, 'forces': [-0.001298, 0.0012868, -0.00395629]}, 'label': 'P'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.68627062, 0.65807549, 0.99146908], 'xyz': [6.298611267896433, 6.048550522408555, 13.735571756907014], 'properties': {'magmom': 0.002, 'charge': 2.434, 'forces': [0.001298, 0.0012868, -0.00395629]}, 'label': 'P'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.43229323, 0.57129787, 0.72300064], 'xyz': [3.9675995593594613, 5.25095385339362, 10.016275213554511], 'properties': {'magmom': 0.016, 'charge': 2.414, 'forces': [-0.0010287, 0.00026019, -0.00411655]}, 'label': 'P'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.06770677, 0.57129787, 0.22300064], 'xyz': [0.6214146606405389, 5.25095385339362, 3.089396688554512], 'properties': {'magmom': 0.016, 'charge': 2.414, 'forces': [0.0010287, 0.00026019, -0.00411655]}, 'label': 'P'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.56770677, 0.42870213, 0.27699936], 'xyz': [5.210428880640539, 3.9403176866063805, 3.837481836445488], 'properties': {'magmom': 0.016, 'charge': 2.414, 'forces': [0.0010287, -0.00026019, 0.00411655]}, 'label': 'P'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.93229323, 0.42870213, 0.77699936], 'xyz': [8.556613779359461, 3.9403176866063805, 10.764360361445489], 'properties': {'magmom': 0.016, 'charge': 2.414, 'forces': [-0.0010287, -0.00026019, 0.00411655]}, 'label': 'P'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.31372938, 0.34192451, 0.00853092], 'xyz': [2.8794171721035675, 3.142721017591446, 0.11818529309298602], 'properties': {'magmom': 0.002, 'charge': 2.434, 'forces': [-0.001298, -0.0012868, 0.00395629]}, 'label': 'P'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.18627062, 0.34192451, 0.50853092], 'xyz': [1.7095970478964329, 3.142721017591446, 7.045063818092986], 'properties': {'magmom': 0.002, 'charge': 2.434, 'forces': [0.001298, -0.0012868, 0.00395629]}, 'label': 'P'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.81372938, 0.15807549, 0.00853092], 'xyz': [7.468431392103567, 1.4529147524085548, 0.11818529309298602], 'properties': {'magmom': 0.002, 'charge': 2.434, 'forces': [-0.001298, 0.0012868, 0.00395629]}, 'label': 'P'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.68627062, 0.15807549, 0.50853092], 'xyz': [6.298611267896433, 1.4529147524085548, 7.045063818092986], 'properties': {'magmom': 0.002, 'charge': 2.434, 'forces': [0.001298, 0.0012868, 0.00395629]}, 'label': 'P'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.43229323, 0.07129787, 0.77699936], 'xyz': [3.9675995593594613, 0.6553180833936199, 10.764360361445489], 'properties': {'magmom': 0.016, 'charge': 2.414, 'forces': [-0.0010287, 0.00026019, 0.00411655]}, 'label': 'P'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.06770677, 0.07129787, 0.27699936], 'xyz': [0.6214146606405389, 0.6553180833936199, 3.837481836445488], 'properties': {'magmom': 0.016, 'charge': 2.414, 'forces': [0.0010287, 0.00026019, 0.00411655]}, 'label': 'P'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.30363473, 0.00884652, 0.4728744], 'xyz': [2.7867681873117216, 0.0813107675040408, 6.55108705276452], 'properties': {'magmom': 0.194, 'charge': 5.103, 'forces': [0.00097101, 0.00383884, 0.00096231]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.19636527, 0.00884652, 0.9728744], 'xyz': [1.802246032688279, 0.0813107675040408, 13.47796557776452], 'properties': {'magmom': 0.194, 'charge': 5.103, 'forces': [-0.00097101, 0.00383884, 0.00096231]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.00280989, 0.97264126, 0.35378236], 'xyz': [0.025789250333271597, 8.93980993166774, 4.901214864015638], 'properties': {'magmom': -0.071, 'charge': 5.144, 'forces': [-0.00366543, -0.00472171, -0.00205843]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.49719011, 0.97264126, 0.85378236], 'xyz': [4.563224969666729, 8.93980993166774, 11.828093389015638], 'properties': {'magmom': -0.071, 'charge': 5.144, 'forces': [0.00366543, -0.00472171, -0.00205843]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.53337669, 0.98254174, 0.32830307], 'xyz': [4.895346430053063, 9.03080793172408, 4.5482309705491435], 'properties': {'magmom': -0.003, 'charge': 5.114, 'forces': [0.00187179, -0.00271729, -0.00316439]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.96662331, 0.98254174, 0.82830307], 'xyz': [8.871696229946936, 9.03080793172408, 11.475109495549145], 'properties': {'magmom': -0.003, 'charge': 5.114, 'forces': [-0.00187179, -0.00271729, -0.00316439]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.76258057, 0.91977022, 0.72063762], 'xyz': [6.9989861592514115, 8.453857846425539, 9.983538508570222], 'properties': {'magmom': 0.045, 'charge': 5.133, 'forces': [0.00329302, 0.00126866, -0.00085288]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.73741943, 0.91977022, 0.22063762], 'xyz': [6.768056500748589, 8.453857846425539, 3.056659983570221], 'properties': {'magmom': 0.045, 'charge': 5.133, 'forces': [-0.00329302, 0.00126866, -0.00085288]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.27622447, 0.81653497, 0.08480277], 'xyz': [2.535196041483927, 7.504994631175754, 1.1748369727470285], 'properties': {'magmom': 0.093, 'charge': 5.139, 'forces': [4.096e-05, -0.00313688, 0.00253144]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.22377553, 0.81653497, 0.58480277], 'xyz': [2.053818178516073, 7.504994631175754, 8.10171549774703], 'properties': {'magmom': 0.093, 'charge': 5.139, 'forces': [-4.096e-05, -0.00313688, 0.00253144]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.47633332, 0.80311774, 0.5116578], 'xyz': [4.371800757879621, 7.38167322693112, 7.088382853937491], 'properties': {'magmom': 0.2, 'charge': 5.116, 'forces': [0.00453538, 0.00216877, 0.0043559]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.02366668, 0.80311774, 0.0116578], 'xyz': [0.2172134621203792, 7.38167322693112, 0.16150432893749], 'properties': {'magmom': 0.2, 'charge': 5.116, 'forces': [-0.00453538, 0.00216877, 0.0043559]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.99719934, 0.77205459, 0.72043042], 'xyz': [9.15232390286923, 7.096163380393369, 9.980668010109461], 'properties': {'magmom': 0.022, 'charge': 5.131, 'forces': [0.00209211, -0.00072467, -0.00267597]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.50280066, 0.77205459, 0.22043042], 'xyz': [4.61471875713077, 7.096163380393369, 3.053789485109461], 'properties': {'magmom': 0.022, 'charge': 5.131, 'forces': [-0.00209211, -0.00072467, -0.00267597]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.26179973, 0.75445831, 0.40478118], 'xyz': [2.4028053675243215, 6.934431192819497, 5.607740126132319], 'properties': {'magmom': 0.071, 'charge': 5.137, 'forces': [0.00269836, -0.00283166, 0.00463431]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.23820027, 0.75445831, 0.90478118], 'xyz': [2.1862088524756786, 6.934431192819497, 12.53461865113232], 'properties': {'magmom': 0.071, 'charge': 5.137, 'forces': [-0.00269836, -0.00283166, 0.00463431]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.76179973, 0.74554169, 0.40478118], 'xyz': [6.991819587524321, 6.852476117180504, 5.607740126132319], 'properties': {'magmom': 0.071, 'charge': 5.137, 'forces': [0.00269836, 0.00283166, 0.00463431]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.73820027, 0.74554169, 0.90478118], 'xyz': [6.775223072475679, 6.852476117180504, 12.53461865113232], 'properties': {'magmom': 0.071, 'charge': 5.137, 'forces': [-0.00269836, 0.00283166, 0.00463431]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.00280066, 0.72794541, 0.22043042], 'xyz': [0.0257045371307704, 6.690743929606632, 3.053789485109461], 'properties': {'magmom': 0.022, 'charge': 5.131, 'forces': [-0.00209211, 0.00072467, -0.00267597]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.49719934, 0.72794541, 0.72043042], 'xyz': [4.56330968286923, 6.690743929606632, 9.980668010109461], 'properties': {'magmom': 0.022, 'charge': 5.131, 'forces': [0.00209211, 0.00072467, -0.00267597]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.97633332, 0.69688226, 0.5116578], 'xyz': [8.96081497787962, 6.405234083068881, 7.088382853937491], 'properties': {'magmom': 0.2, 'charge': 5.116, 'forces': [0.00453538, -0.00216877, 0.0043559]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.52366668, 0.69688226, 0.0116578], 'xyz': [4.8062276821203795, 6.405234083068881, 0.16150432893749], 'properties': {'magmom': 0.2, 'charge': 5.116, 'forces': [-0.00453538, -0.00216877, 0.0043559]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.77622447, 0.68346503, 0.08480277], 'xyz': [7.1242102614839276, 6.281912678824247, 1.1748369727470285], 'properties': {'magmom': 0.093, 'charge': 5.139, 'forces': [4.096e-05, 0.00313688, 0.00253144]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.72377553, 0.68346503, 0.58480277], 'xyz': [6.642832398516073, 6.281912678824247, 8.10171549774703], 'properties': {'magmom': 0.093, 'charge': 5.139, 'forces': [-4.096e-05, 0.00313688, 0.00253144]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.26258057, 0.58022978, 0.72063762], 'xyz': [2.409971939251411, 5.333049463574461, 9.983538508570222], 'properties': {'magmom': 0.045, 'charge': 5.133, 'forces': [0.00329302, -0.00126866, -0.00085288]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.23741943, 0.58022978, 0.22063762], 'xyz': [2.179042280748589, 5.333049463574461, 3.056659983570221], 'properties': {'magmom': 0.045, 'charge': 5.133, 'forces': [-0.00329302, -0.00126866, -0.00085288]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.46662331, 0.51745826, 0.82830307], 'xyz': [4.282682009946937, 4.756099378275921, 11.475109495549145], 'properties': {'magmom': -0.003, 'charge': 5.114, 'forces': [-0.00187179, 0.00271729, -0.00316439]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.03337669, 0.51745826, 0.32830307], 'xyz': [0.3063322100530636, 4.756099378275921, 4.5482309705491435], 'properties': {'magmom': -0.003, 'charge': 5.114, 'forces': [0.00187179, 0.00271729, -0.00316439]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.50280989, 0.52735874, 0.35378236], 'xyz': [4.614803470333271, 4.84709737833226, 4.901214864015638], 'properties': {'magmom': -0.071, 'charge': 5.144, 'forces': [-0.00366543, 0.00472171, -0.00205843]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.99719011, 0.52735874, 0.85378236], 'xyz': [9.152239189666728, 4.84709737833226, 11.828093389015638], 'properties': {'magmom': -0.071, 'charge': 5.144, 'forces': [0.00366543, 0.00472171, -0.00205843]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.80363473, 0.49115348, 0.4728744], 'xyz': [7.375782407311721, 4.514325002495959, 6.55108705276452], 'properties': {'magmom': 0.194, 'charge': 5.103, 'forces': [0.00097101, -0.00383884, 0.00096231]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.69636527, 0.49115348, 0.9728744], 'xyz': [6.391260252688279, 4.514325002495959, 13.47796557776452], 'properties': {'magmom': 0.194, 'charge': 5.103, 'forces': [-0.00097101, -0.00383884, 0.00096231]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.30363473, 0.50884652, 0.0271256], 'xyz': [2.7867681873117216, 4.67694653750404, 0.37579147223548], 'properties': {'magmom': 0.194, 'charge': 5.103, 'forces': [0.00097101, 0.00383884, -0.00096231]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.19636527, 0.50884652, 0.5271256], 'xyz': [1.802246032688279, 4.67694653750404, 7.30266999723548], 'properties': {'magmom': 0.194, 'charge': 5.103, 'forces': [-0.00097101, 0.00383884, -0.00096231]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.49719011, 0.47264126, 0.64621764], 'xyz': [4.563224969666729, 4.344174161667741, 8.952542185984363], 'properties': {'magmom': -0.071, 'charge': 5.144, 'forces': [0.00366543, -0.00472171, 0.00205843]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.00280989, 0.47264126, 0.14621764], 'xyz': [0.025789250333271597, 4.344174161667741, 2.025663660984362], 'properties': {'magmom': -0.071, 'charge': 5.144, 'forces': [-0.00366543, -0.00472171, 0.00205843]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.53337669, 0.48254174, 0.17169693], 'xyz': [4.895346430053063, 4.43517216172408, 2.3786475544508567], 'properties': {'magmom': -0.003, 'charge': 5.114, 'forces': [0.00187179, -0.00271729, 0.00316439]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.96662331, 0.48254174, 0.67169693], 'xyz': [8.871696229946936, 4.43517216172408, 9.305526079450857], 'properties': {'magmom': -0.003, 'charge': 5.114, 'forces': [-0.00187179, -0.00271729, 0.00316439]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.76258057, 0.41977022, 0.77936238], 'xyz': [6.9989861592514115, 3.8582220764255393, 10.79709706642978], 'properties': {'magmom': 0.045, 'charge': 5.133, 'forces': [0.00329302, 0.00126866, 0.00085288]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.73741943, 0.41977022, 0.27936238], 'xyz': [6.768056500748589, 3.8582220764255393, 3.8702185414297796], 'properties': {'magmom': 0.045, 'charge': 5.133, 'forces': [-0.00329302, 0.00126866, 0.00085288]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.27622447, 0.31653497, 0.41519723], 'xyz': [2.535196041483927, 2.9093588611757544, 5.7520415522529715], 'properties': {'magmom': 0.093, 'charge': 5.139, 'forces': [4.096e-05, -0.00313688, -0.00253144]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.22377553, 0.31653497, 0.91519723], 'xyz': [2.053818178516073, 2.9093588611757544, 12.678920077252972], 'properties': {'magmom': 0.093, 'charge': 5.139, 'forces': [-4.096e-05, -0.00313688, -0.00253144]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.47633332, 0.30311774, 0.9883422], 'xyz': [4.371800757879621, 2.78603745693112, 13.69225272106251], 'properties': {'magmom': 0.2, 'charge': 5.116, 'forces': [0.00453538, 0.00216877, -0.0043559]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.02366668, 0.30311774, 0.4883422], 'xyz': [0.2172134621203792, 2.78603745693112, 6.765374196062511], 'properties': {'magmom': 0.2, 'charge': 5.116, 'forces': [-0.00453538, 0.00216877, -0.0043559]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.50280066, 0.27205459, 0.27956958], 'xyz': [4.61471875713077, 2.5005276103933687, 3.873089039890539], 'properties': {'magmom': 0.022, 'charge': 5.131, 'forces': [-0.00209211, -0.00072467, 0.00267597]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.99719934, 0.27205459, 0.77956958], 'xyz': [9.15232390286923, 2.5005276103933687, 10.799967564890538], 'properties': {'magmom': 0.022, 'charge': 5.131, 'forces': [0.00209211, -0.00072467, 0.00267597]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.26179973, 0.25445831, 0.09521882], 'xyz': [2.4028053675243215, 2.338795422819498, 1.319138398867681], 'properties': {'magmom': 0.071, 'charge': 5.137, 'forces': [0.00269836, -0.00283166, -0.00463431]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.23820027, 0.25445831, 0.59521882], 'xyz': [2.1862088524756786, 2.338795422819498, 8.246016923867682], 'properties': {'magmom': 0.071, 'charge': 5.137, 'forces': [-0.00269836, -0.00283166, -0.00463431]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.76179973, 0.24554169, 0.09521882], 'xyz': [6.991819587524321, 2.256840347180503, 1.319138398867681], 'properties': {'magmom': 0.071, 'charge': 5.137, 'forces': [0.00269836, 0.00283166, -0.00463431]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.73820027, 0.24554169, 0.59521882], 'xyz': [6.775223072475679, 2.256840347180503, 8.246016923867682], 'properties': {'magmom': 0.071, 'charge': 5.137, 'forces': [-0.00269836, 0.00283166, -0.00463431]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.49719934, 0.22794541, 0.77956958], 'xyz': [4.56330968286923, 2.0951081596066317, 10.799967564890538], 'properties': {'magmom': 0.022, 'charge': 5.131, 'forces': [0.00209211, 0.00072467, 0.00267597]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.00280066, 0.22794541, 0.27956958], 'xyz': [0.0257045371307704, 2.0951081596066317, 3.873089039890539], 'properties': {'magmom': 0.022, 'charge': 5.131, 'forces': [-0.00209211, 0.00072467, 0.00267597]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.97633332, 0.19688226, 0.9883422], 'xyz': [8.96081497787962, 1.8095983130688806, 13.69225272106251], 'properties': {'magmom': 0.2, 'charge': 5.116, 'forces': [0.00453538, -0.00216877, -0.0043559]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.52366668, 0.19688226, 0.4883422], 'xyz': [4.8062276821203795, 1.8095983130688806, 6.765374196062511], 'properties': {'magmom': 0.2, 'charge': 5.116, 'forces': [-0.00453538, -0.00216877, -0.0043559]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.77622447, 0.18346503, 0.41519723], 'xyz': [7.1242102614839276, 1.6862769088242464, 5.7520415522529715], 'properties': {'magmom': 0.093, 'charge': 5.139, 'forces': [4.096e-05, 0.00313688, -0.00253144]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.72377553, 0.18346503, 0.91519723], 'xyz': [6.642832398516073, 1.6862769088242464, 12.678920077252972], 'properties': {'magmom': 0.093, 'charge': 5.139, 'forces': [-4.096e-05, 0.00313688, -0.00253144]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.26258057, 0.08022978, 0.77936238], 'xyz': [2.409971939251411, 0.7374136935744613, 10.79709706642978], 'properties': {'magmom': 0.045, 'charge': 5.133, 'forces': [0.00329302, -0.00126866, 0.00085288]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.23741943, 0.08022978, 0.27936238], 'xyz': [2.179042280748589, 0.7374136935744613, 3.8702185414297796], 'properties': {'magmom': 0.045, 'charge': 5.133, 'forces': [-0.00329302, -0.00126866, 0.00085288]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.46662331, 0.01745826, 0.67169693], 'xyz': [4.282682009946937, 0.1604636082759204, 9.305526079450857], 'properties': {'magmom': -0.003, 'charge': 5.114, 'forces': [-0.00187179, 0.00271729, 0.00316439]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.03337669, 0.01745826, 0.17169693], 'xyz': [0.3063322100530636, 0.1604636082759204, 2.3786475544508567], 'properties': {'magmom': -0.003, 'charge': 5.114, 'forces': [0.00187179, 0.00271729, 0.00316439]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.99719011, 0.02735874, 0.64621764], 'xyz': [9.152239189666728, 0.2514616083322596, 8.952542185984363], 'properties': {'magmom': -0.071, 'charge': 5.144, 'forces': [0.00366543, 0.00472171, 0.00205843]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.50280989, 0.02735874, 0.14621764], 'xyz': [4.614803470333271, 0.2514616083322596, 2.025663660984362], 'properties': {'magmom': -0.071, 'charge': 5.144, 'forces': [-0.00366543, 0.00472171, 0.00205843]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.80363473, 0.99115348, 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
|
0.019294
| -1.992661
|
agm003232114
|
NdSI
|
['Nd', 'S', 'I']
| 61
| 2.0075
| 2.0075
| 24
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[7.10209012, 0.0, 0.0], [0.0, 7.3029809, 0.0], [0.0, 0.0, 14.42589986]], 'pbc': [True, True, True], 'a': 7.10209012, 'b': 7.3029809, 'c': 14.42589986, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 748.219903585475}, 'properties': {}, 'sites': [{'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.25759201, 0.97049756, 0.91698203], 'xyz': [1.829441669211941, 7.087525144176603, 13.228290938199516], 'properties': {'magmom': -0.0, 'charge': 8.652, 'forces': [0.00132573, 0.00214177, -0.00109223]}, 'label': 'Nd'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.74240799, 0.02950244, 0.08301797], 'xyz': [5.272648450788059, 0.215455755823396, 1.1976089218004842], 'properties': {'magmom': -0.0, 'charge': 8.652, 'forces': [-0.00132573, -0.00214177, 0.00109223]}, 'label': 'Nd'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.24240799, 0.47049756, 0.08301797], 'xyz': [1.7216033907880586, 3.4360346941766036, 1.1976089218004842], 'properties': {'magmom': -0.0, 'charge': 8.652, 'forces': [-0.00132573, 0.00214177, 0.00109223]}, 'label': 'Nd'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.74240799, 0.52950244, 0.41698203], 'xyz': [5.272648450788059, 3.866946205823396, 6.015341008199516], 'properties': {'magmom': -0.0, 'charge': 8.652, 'forces': [-0.00132573, -0.00214177, -0.00109223]}, 'label': 'Nd'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.75759201, 0.52950244, 0.91698203], 'xyz': [5.380486729211941, 3.866946205823396, 13.228290938199516], 'properties': {'magmom': -0.0, 'charge': 8.652, 'forces': [0.00132573, -0.00214177, -0.00109223]}, 'label': 'Nd'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.25759201, 0.47049756, 0.58301797], 'xyz': [1.829441669211941, 3.4360346941766036, 8.410558851800484], 'properties': {'magmom': -0.0, 'charge': 8.652, 'forces': [0.00132573, 0.00214177, 0.00109223]}, 'label': 'Nd'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.75759201, 0.02950244, 0.58301797], 'xyz': [5.380486729211941, 0.215455755823396, 8.410558851800484], 'properties': {'magmom': -0.0, 'charge': 8.652, 'forces': [0.00132573, -0.00214177, 0.00109223]}, 'label': 'Nd'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.24240799, 0.97049756, 0.41698203], 'xyz': [1.7216033907880586, 7.087525144176603, 6.015341008199516], 'properties': {'magmom': -0.0, 'charge': 8.652, 'forces': [-0.00132573, 0.00214177, -0.00109223]}, 'label': 'Nd'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.9986977, 0.74170508, 0.52313984], 'xyz': [7.092841068036724, 5.416658032672972, 7.546762944616423], 'properties': {'magmom': 0.0, 'charge': 3.778, 'forces': [0.00064065, 0.00128013, 0.00046208]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.0013023, 0.25829492, 0.47686016], 'xyz': [0.009249051963276, 1.8863228673270278, 6.879136915383577], 'properties': {'magmom': 0.0, 'charge': 3.778, 'forces': [-0.00064065, -0.00128013, -0.00046208]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.5013023, 0.24170508, 0.47686016], 'xyz': [3.560294111963276, 1.7651675826729718, 6.879136915383577], 'properties': {'magmom': 0.0, 'charge': 3.778, 'forces': [-0.00064065, 0.00128013, -0.00046208]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.0013023, 0.75829492, 0.02313984], 'xyz': [0.009249051963276, 5.537813317327028, 0.3338130146164224], 'properties': {'magmom': 0.0, 'charge': 3.778, 'forces': [-0.00064065, -0.00128013, 0.00046208]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.4986977, 0.75829492, 0.52313984], 'xyz': [3.541796008036724, 5.537813317327028, 7.546762944616423], 'properties': {'magmom': 0.0, 'charge': 3.778, 'forces': [0.00064065, -0.00128013, 0.00046208]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.9986977, 0.24170508, 0.97686016], 'xyz': [7.092841068036724, 1.7651675826729718, 14.092086845383577], 'properties': {'magmom': 0.0, 'charge': 3.778, 'forces': [0.00064065, 0.00128013, -0.00046208]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.4986977, 0.25829492, 0.97686016], 'xyz': [3.541796008036724, 1.8863228673270278, 14.092086845383577], 'properties': {'magmom': 0.0, 'charge': 3.778, 'forces': [0.00064065, -0.00128013, -0.00046208]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.5013023, 0.74170508, 0.02313984], 'xyz': [3.560294111963276, 5.416658032672972, 0.3338130146164224], 'properties': {'magmom': 0.0, 'charge': 3.778, 'forces': [-0.00064065, 0.00128013, 0.00046208]}, 'label': 'S'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.16708962, 0.60076376, 0.79722027], 'xyz': [1.1866855393565543, 4.387366264692184, 11.500619781382161], 'properties': {'magmom': 0.0, 'charge': 4.339, 'forces': [-0.00371811, 0.00191728, -0.00261471]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.83291038, 0.39923624, 0.20277973], 'xyz': [5.915404580643445, 2.915614635307816, 2.9252800786178375], 'properties': {'magmom': 0.0, 'charge': 4.339, 'forces': [0.00371811, -0.00191728, 0.00261471]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.33291038, 0.10076376, 0.20277973], 'xyz': [2.3643595206434456, 0.7358758146921839, 2.9252800786178375], 'properties': {'magmom': 0.0, 'charge': 4.339, 'forces': [0.00371811, 0.00191728, 0.00261471]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.83291038, 0.89923624, 0.29722027], 'xyz': [5.915404580643445, 6.567105085307816, 4.287669851382162], 'properties': {'magmom': 0.0, 'charge': 4.339, 'forces': [0.00371811, -0.00191728, -0.00261471]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.66708962, 0.89923624, 0.79722027], 'xyz': [4.737730599356555, 6.567105085307816, 11.500619781382161], 'properties': {'magmom': 0.0, 'charge': 4.339, 'forces': [-0.00371811, -0.00191728, -0.00261471]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.16708962, 0.10076376, 0.70277973], 'xyz': [1.1866855393565543, 0.7358758146921839, 10.138230008617839], 'properties': {'magmom': 0.0, 'charge': 4.339, 'forces': [-0.00371811, 0.00191728, 0.00261471]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.66708962, 0.39923624, 0.70277973], 'xyz': [4.737730599356555, 2.915614635307816, 10.138230008617839], 'properties': {'magmom': 0.0, 'charge': 4.339, 'forces': [-0.00371811, -0.00191728, 0.00261471]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.33291038, 0.60076376, 0.29722027], 'xyz': [2.3643595206434456, 4.387366264692184, 4.287669851382162], 'properties': {'magmom': 0.0, 'charge': 4.339, 'forces': [0.00371811, 0.00191728, -0.00261471]}, 'label': 'I'}]}
| 3
|
0.029839
| -2.020328
|
agm005035426
|
CeDyPdS3
|
['Ce', 'Dy', 'Pd', 'S']
| 11
| 0.0086
| 0
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.85898096, 0.0, 0.0], [0.0, 7.93666691, 0.10237011], [0.0, -1.9997684, 8.39375412]], 'pbc': [True, True, True], 'a': 3.85898096, 'b': 7.937327086602287, 'c': 8.62868367021619, 'alpha': 102.6616263519636, 'beta': 90.0, 'gamma': 90.0, 'volume': 257.8692522920095}, 'properties': {}, 'sites': [{'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.25, 0.18031262, 0.24566152], 'xyz': [0.96474524, 0.9398150598174362, 2.080481018369251], 'properties': {'magmom': 0.806, 'charge': 9.249, 'forces': [0.0, 0.00140855, 0.00361943]}, 'label': 'Ce'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.75, 0.81968738, 0.75433848], 'xyz': [2.8942357199999997, 4.997083450182562, 6.4156432116307505], 'properties': {'magmom': 0.806, 'charge': 9.249, 'forces': [0.0, -0.00140855, -0.00361943]}, 'label': 'Ce'}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.25, 0.67297999, 0.17690976], 'xyz': [0.96474524, 4.987439470025547, 1.5538300624723103], 'properties': {'magmom': 0.014, 'charge': 8.096, 'forces': [0.0, 0.00247251, 1.742e-05]}, 'label': 'Dy'}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.75, 0.32702001, 0.82309024], 'xyz': [2.8942357199999997, 0.9494590399744534, 6.94229416752769], 'properties': {'magmom': 0.014, 'charge': 8.096, 'forces': [0.0, -0.00247251, -1.742e-05]}, 'label': 'Dy'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.25, 0.10661762, 0.59374002], 'xyz': [0.96474524, -0.3411539931344139, 4.994622196571221], 'properties': {'magmom': -0.028, 'charge': 8.647, 'forces': [0.0, 0.00204063, 0.00195074]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.75, 0.89338238, 0.40625998], 'xyz': [2.8942357199999997, 6.278052503134413, 3.5015020334287796], 'properties': {'magmom': -0.028, 'charge': 8.647, 'forces': [0.0, -0.00204063, -0.00195074]}, 'label': 'Pd'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.75, 0.90785099, 0.12747994], 'xyz': [2.8942357199999997, 6.950380555897845, 1.1629720773022618], 'properties': {'magmom': -0.014, 'charge': 3.748, 'forces': [0.0, 0.00042981, 0.00374233]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.25, 0.09214901, 0.87252006], 'xyz': [0.96474524, -1.013482045897845, 7.333152152697739], 'properties': {'magmom': -0.014, 'charge': 3.748, 'forces': [0.0, -0.00042981, -0.00374233]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.25, 0.74053416, 0.50192713], 'xyz': [0.96474524, 4.873634949719953, 4.2888614787952335], 'properties': {'magmom': -0.019, 'charge': 3.69, 'forces': [0.0, 0.0001339, -0.00422195]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.75, 0.25946584, 0.49807287], 'xyz': [2.8942357199999997, 1.0632635602800462, 4.207262751204767], 'properties': {'magmom': -0.019, 'charge': 3.69, 'forces': [0.0, -0.0001339, 0.00422195]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.75, 0.41787545, 0.15404963], 'xyz': [2.8942357199999997, 3.0084746744106674, 1.335832672279775], 'properties': {'magmom': -0.01, 'charge': 3.783, 'forces': [0.0, 0.001835, 0.0006941]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.25, 0.58212455, 0.84595037], 'xyz': [0.96474524, 2.928423835589332, 7.160291557720225], 'properties': {'magmom': -0.01, 'charge': 3.783, 'forces': [0.0, -0.001835, -0.0006941]}, 'label': 'S'}]}
| 6
|
0.071761
| -1.195367
|
agm003688210
|
Pu6SiSe12
|
['Pu', 'Si', 'Se']
| 148
| 0
| 0
| 19
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[8.08771378, -0.05972641, -0.07155079], [-1.28516069, 7.98517648, -0.07155079], [-1.28516069, -1.49730208, 7.84386699]], 'pbc': [True, True, True], 'a': 8.088250796482697, 'b': 8.088250795531508, 'c': 8.088250792025756, 'alpha': 99.56077689751605, 'beta': 99.56077688799125, 'gamma': 99.56077688998256, 'volume': 504.22523212682796}, 'properties': {}, 'sites': [{'species': [{'element': 'Pu', 'occu': 1}], 'abc': [0.69764114, 0.86752369, 0.37395347], 'xyz': [4.0468242179080685, 6.325740856016085, 2.82125249906224], 'properties': {'magmom': 4.956, 'charge': 14.074, 'forces': [-0.00042744, -0.00105929, 0.00256709]}, 'label': 'Pu'}, {'species': [{'element': 'Pu', 'occu': 1}], 'abc': [0.62604653, 0.30235886, 0.13247631], 'xyz': [4.504452080488716, 2.1786402911480307, 0.972698415871249], 'properties': {'magmom': 4.956, 'charge': 14.074, 'forces': [-0.00274848, 1.089e-05, 0.00058351]}, 'label': 'Pu'}, {'species': [{'element': 'Pu', 'occu': 1}], 'abc': [0.13247631, 0.62604653, 0.30235886], 'xyz': [-0.1217196337015673, 4.538457142350838, 2.317389772652988], 'properties': {'magmom': 4.956, 'charge': 14.074, 'forces': [0.00098224, -0.00262997, 0.00011498]}, 'label': 'Pu'}, {'species': [{'element': 'Pu', 'occu': 1}], 'abc': [0.30235886, 0.13247631, 0.62604653], 'xyz': [1.4705681820919312, 0.1024071339839139, 4.879512910937761], 'properties': {'magmom': 4.956, 'charge': 14.074, 'forces': [0.00042744, 0.00105929, -0.00256709]}, 'label': 'Pu'}, {'species': [{'element': 'Pu', 'occu': 1}], 'abc': [0.37395347, 0.69764114, 0.86752369], 'xyz': [1.0129403195112838, 4.2495076988519696, 6.728066994128751], 'properties': {'magmom': 4.956, 'charge': 14.074, 'forces': [0.00274848, -1.089e-05, -0.00058351]}, 'label': 'Pu'}, {'species': [{'element': 'Pu', 'occu': 1}], 'abc': [0.86752369, 0.37395347, 0.69764114], 'xyz': [5.639112033701566, 1.8896908476491612, 5.3833756373470125], 'properties': {'magmom': 4.956, 'charge': 14.074, 'forces': [-0.00098224, 0.00262997, -0.00011498]}, 'label': 'Pu'}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.052, 'charge': 1.431, 'forces': [-0.0, 0.0, 0.0]}, 'label': 'Si'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.82153646, 0.57074325, 0.4239514], 'xyz': [5.366009285581111, 3.8736348395399394, 3.225799678672815], 'properties': {'magmom': -0.19, 'charge': 3.911, 'forces': [0.00284823, 0.00236098, -0.00493049]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.4239514, 0.82153646, 0.57074325], 'xyz': [1.6394944270536917, 5.680217467347027, 4.387718498121909], 'properties': {'magmom': -0.19, 'charge': 3.911, 'forces': [-0.00564388, 0.0020159, 0.00144193]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.57074325, 0.4239514, 0.82153646], 'xyz': [3.015356010322762, 2.121150052235002, 6.372851531659182], 'properties': {'magmom': -0.19, 'charge': 3.911, 'forces': [0.00190189, -0.00541817, 0.00224111]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.17846354, 0.42925675, 0.5760486], 'xyz': [0.15138311441888944, 2.5545131504600604, 4.474965731327186], 'properties': {'magmom': -0.19, 'charge': 3.911, 'forces': [-0.00284823, -0.00236098, 0.00493049]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.5760486, 0.17846354, 0.42925675], 'xyz': [3.877897972946308, 0.7479305226529732, 3.313046911878092], 'properties': {'magmom': -0.19, 'charge': 3.911, 'forces': [0.00564388, -0.0020159, -0.00144193]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.42925675, 0.5760486, 0.17846354], 'xyz': [2.5020363896772384, 4.306997937764997, 1.3279138783408182], 'properties': {'magmom': -0.19, 'charge': 3.911, 'forces': [-0.00190189, 0.00541817, -0.00224111]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.05459232, 0.97064385, 0.30749399], 'xyz': [-1.20108544962334, 7.287090447374977, 2.338585499884316], 'properties': {'magmom': -0.128, 'charge': 3.864, 'forces': [-0.00198217, -0.00100748, -0.00207588]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.02935615, 0.69250601, 0.94540768], 'xyz': [-1.8675581491180993, 4.112468480147749, 7.364002285425377], 'properties': {'magmom': -0.128, 'charge': 3.864, 'forces': [0.00069533, 0.00166507, 0.00244895]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.69250601, 0.94540768, 0.02935615], 'xyz': [4.3480622434599745, 7.463931248010851, 0.11307171746717341], 'properties': {'magmom': -0.128, 'charge': 3.864, 'forces': [0.00154041, 0.00224162, 0.00136221]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.94540768, 0.02935615, 0.69250601], 'xyz': [6.71847784962334, -0.8589424573749777, 5.362179910115684], 'properties': {'magmom': -0.128, 'charge': 3.864, 'forces': [0.00198217, 0.00100748, 0.00207588]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.97064385, 0.30749399, 0.05459232], 'xyz': [7.3849505491180985, 2.315679509852251, 0.3367631245746232], 'properties': {'magmom': -0.128, 'charge': 3.864, 'forces': [-0.00069533, -0.00166507, -0.00244895]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.30749399, 0.05459232, 0.97064385], 'xyz': [1.1693301565400245, -1.0357832580108504, 7.587693692532826], 'properties': {'magmom': -0.128, 'charge': 3.864, 'forces': [-0.00154041, -0.00224162, -0.00136221]}, 'label': 'Se'}]}
| 4
|
0.059853
| -0.590002
|
agm002356881
|
Sm3Fe2Si7
|
['Si', 'Fe', 'Sm']
| 65
| 0
| 0
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.15394103, 0.0, 0.0], [0.0, 4.07522211, -0.00057978], [0.0, 2.03535996, 12.39438545]], 'pbc': [True, True, True], 'a': 4.15394103, 'b': 4.075222151242518, 'c': 12.560393339778132, 'alpha': 80.68248518645116, 'beta': 90.0, 'gamma': 90.0, 'volume': 209.81993837771554}, 'properties': {}, 'sites': [{'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.5, 0.7196842, 0.56040468], 'xyz': [2.076970515, 4.073498211126275, 6.945454353398429], 'properties': {'magmom': 0.0, 'charge': 1.654, 'forces': [-0.0, 0.00033772, -0.00150668]}, 'label': 'Si'}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.5, 0.2803158, 0.43959532], 'xyz': [2.076970515, 2.0370838588737255, 5.44835131660157], 'properties': {'magmom': 0.0, 'charge': 1.654, 'forces': [-0.0, -0.00033772, 0.00150668]}, 'label': 'Si'}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.0, 0.58973999, 0.82021046], 'xyz': [0.0, 4.07274497545636, 10.165662671910404], 'properties': {'magmom': 0.0, 'charge': 1.606, 'forces': [0.0, 0.00309403, -0.00342664]}, 'label': 'Si'}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.0, 'charge': 1.583, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Si'}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.0, 0.41026001, 0.17978954], 'xyz': [0.0, 2.0378370945436397, 2.228142998089595], 'properties': {'magmom': 0.0, 'charge': 1.606, 'forces': [-0.0, -0.00309403, 0.00342664]}, 'label': 'Si'}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.5, 0.90989075, 0.17930376], 'xyz': [2.076970515, 4.072954595865933, 2.221832377615257], 'properties': {'magmom': 0.0, 'charge': 1.618, 'forces': [-0.0, -0.00156346, 0.00283513]}, 'label': 'Si'}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.5, 0.09010925, 0.82069624], 'xyz': [2.076970515, 2.037627474134068, 10.171973292384742], 'properties': {'magmom': 0.0, 'charge': 1.618, 'forces': [-0.0, 0.00156346, -0.00283513]}, 'label': 'Si'}, {'species': [{'element': 'Fe', 'occu': 1}], 'abc': [0.5, 0.62751393, 0.74603019], 'xyz': [2.076970515, 4.075698619546185, 9.2462219121704], 'properties': {'magmom': -0.0, 'charge': 13.143, 'forces': [-0.0, -0.00523842, 0.00249818]}, 'label': 'Fe'}, {'species': [{'element': 'Fe', 'occu': 1}], 'abc': [0.5, 0.37248607, 0.25396981], 'xyz': [2.076970515, 2.0348834504538154, 3.1475837578296], 'properties': {'magmom': -0.0, 'charge': 13.143, 'forces': [-0.0, 0.00523842, -0.00249818]}, 'label': 'Fe'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [2.076970515, 2.037611055, -0.00028989], 'properties': {'magmom': 0.0, 'charge': 9.29, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.0, 0.1844193, 0.63068476], 'xyz': [0.0, 2.035220116756933, 7.816843090258987], 'properties': {'magmom': 0.0, 'charge': 9.086, 'forces': [-0.0, 0.00137715, 0.00054636]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.0, 0.8155807, 0.36931524], 'xyz': [0.0, 4.075361953243068, 4.576962579741012], 'properties': {'magmom': 0.0, 'charge': 9.086, 'forces': [-0.0, -0.00137715, -0.00054636]}, 'label': 'Sm'}]}
| 7
|
0.086994
| -0.716967
|
agm002320367
|
Sm2SnAu
|
['Au', 'Sn', 'Sm']
| 225
| 0.0052
| 0
| 4
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.32388444, 0.00038961, -0.00027366], [2.66227963, 4.61042622, -0.00022916], [-2.66227809, -1.53719556, 4.34629308]], 'pbc': [True, True, True], 'a': 5.323884461289506, 'b': 5.323886062914075, 'c': 5.323622672150389, 'alpha': 120.01090448417116, 'beta': 120.00997542080962, 'gamma': 59.9916239357471, 'volume': 106.67277725719039}, 'properties': {}, 'sites': [{'species': [{'element': 'Au', 'occu': 1}], 'abc': [0.24999999, 0.25000009, 0.74999788], 'xyz': [-0.00016171960412707893, -0.0001890387109491566, 3.2595848908407823], 'properties': {'magmom': 0.043, 'charge': 9.653, 'forces': [-2.1e-06, -1.99e-06, 6.1e-06]}, 'label': 'Au'}, {'species': [{'element': 'Sn', 'occu': 1}], 'abc': [0.75000066, 0.75000004, 0.25], 'xyz': [5.324057150254915, 3.0738131671741913, 1.086196154810218], 'properties': {'magmom': -0.03, 'charge': 12.389, 'forces': [-1.145e-05, 2.6e-07, -4.24e-06]}, 'label': 'Sn'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.50000084, 0.50000152, 0.49999145], 'xyz': [2.6619742712056365, 1.5368302861971648, 2.1728579686159684], 'properties': {'magmom': 0.228, 'charge': 8.969, 'forces': [0.00031108, 0.00015727, -0.00021198]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.99999951, 0.99999836, 8.67e-06], 'xyz': [7.98613401320699, 4.610794941224585, -0.00046513712908059996], 'properties': {'magmom': 0.228, 'charge': 8.969, 'forces': [-0.00029753, -0.00015554, 0.00021012]}, 'label': 'Sm'}]}
| 3
|
0.046556
| -0.149003
|
agm005809726
|
Na2Cd3Bi
|
['Na', 'Cd', 'Bi']
| 25
| 0
| 0
| 6
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.54954102, 0.0, 0.0], [0.0, 5.07699204, 0.0], [0.0, 0.0, 8.99942185]], 'pbc': [True, True, True], 'a': 3.54954102, 'b': 5.07699204, 'c': 8.99942185, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 162.1785047015032}, 'properties': {}, 'sites': [{'species': [{'element': 'Na', 'occu': 1}], 'abc': [0.0, 0.5, 0.99594728], 'xyz': [0.0, 2.53849602, 8.962949713080068], 'properties': {'magmom': 0.0, 'charge': 6.042, 'forces': [0.0, 0.0, -0.00056694]}, 'label': 'Na'}, {'species': [{'element': 'Na', 'occu': 1}], 'abc': [0.0, 0.0, 0.50740998], 'xyz': [0.0, 0.0, 4.566396460920063], 'properties': {'magmom': 0.0, 'charge': 6.04, 'forces': [0.0, 0.0, 0.00345876]}, 'label': 'Na'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.5, 0.0, 0.82921348], 'xyz': [1.77477051, 0.0, 7.462441910226537], 'properties': {'magmom': -0.0, 'charge': 10.314, 'forces': [0.0, 0.0, 0.00166104]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.5, 0.0, 0.14902172], 'xyz': [1.77477051, 0.0, 1.341109323092582], 'properties': {'magmom': -0.0, 'charge': 10.299, 'forces': [0.0, 0.0, -0.00260509]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.5, 0.5, 0.67972138], 'xyz': [1.77477051, 2.53849602, 6.117099439084153], 'properties': {'magmom': -0.0, 'charge': 10.31, 'forces': [0.0, 0.0, 2.565e-05]}, 'label': 'Cd'}, {'species': [{'element': 'Bi', 'occu': 1}], 'abc': [0.5, 0.5, 0.33868615], 'xyz': [1.77477051, 2.53849602, 3.0479795386023776], 'properties': {'magmom': 0.0, 'charge': 3.807, 'forces': [0.0, 0.0, -0.00197341]}, 'label': 'Bi'}]}
| 6
|
0.041326
| -0.70765
|
agm003246695
|
Y3Ge6N11
|
['Y', 'Ge', 'N']
| 100
| 2.8063
| 2.6762
| 40
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[10.36670371, 0.0, 0.0], [-0.0, 10.36670371, 0.0], [0.0, 0.0, 5.16274653]], 'pbc': [True, True, True], 'a': 10.36670371, 'b': 10.36670371, 'c': 5.16274653, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 554.8328619695133}, 'properties': {}, 'sites': [{'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.31663502, 0.81663504, 0.96830693], 'xyz': [3.282461436549924, 8.465813498883998, 4.999123242832453], 'properties': {'magmom': 0.0, 'charge': 8.977, 'forces': [-0.00032214, -0.00032214, 0.00116113]}, 'label': 'Y'}, {'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.68336498, 0.18336496, 0.96830693], 'xyz': [7.084242273450076, 1.9008902111160015, 4.999123242832453], 'properties': {'magmom': 0.0, 'charge': 8.977, 'forces': [0.00032214, 0.00032214, 0.00116113]}, 'label': 'Y'}, {'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.18336496, 0.31663502, 0.96830693], 'xyz': [1.9008902111160015, 3.282461436549924, 4.999123242832453], 'properties': {'magmom': 0.0, 'charge': 8.977, 'forces': [0.00032214, -0.00032214, 0.00116113]}, 'label': 'Y'}, {'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.81663504, 0.68336498, 0.96830693], 'xyz': [8.465813498883998, 7.084242273450076, 4.999123242832453], 'properties': {'magmom': 0.0, 'charge': 8.977, 'forces': [-0.00032214, 0.00032214, 0.00116113]}, 'label': 'Y'}, {'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.5, 0.5, 0.96651994], 'xyz': [5.183351855, 5.183351855, 4.989897466410808], 'properties': {'magmom': 0.0, 'charge': 8.936, 'forces': [0.0, 0.0, -0.00248786]}, 'label': 'Y'}, {'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.0, 0.0, 0.96651987], 'xyz': [0.0, 0.0, 4.98989710501855], 'properties': {'magmom': 0.0, 'charge': 8.936, 'forces': [0.0, 0.0, -0.00248786]}, 'label': 'Y'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.41872103, 0.29408021, 0.52813519], 'xyz': [4.340756855156021, 3.048642404044579, 2.7266281195433906], 'properties': {'magmom': 0.0, 'charge': 12.675, 'forces': [-0.00058338, -0.00460522, 0.00341977]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.58127897, 0.70591979, 0.52813519], 'xyz': [6.025946854843978, 7.318061305955421, 2.7266281195433906], 'properties': {'magmom': 0.0, 'charge': 12.675, 'forces': [0.00058338, 0.00460522, 0.00341977]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.08127896, 0.79408021, 0.5281352], 'xyz': [0.8425948961769415, 8.231994259044578, 2.726628171170856], 'properties': {'magmom': 0.0, 'charge': 12.675, 'forces': [0.00058338, -0.00460522, 0.00341977]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.91872104, 0.20591979, 0.5281352], 'xyz': [9.524108813823057, 2.1347094509554205, 2.726628171170856], 'properties': {'magmom': 0.0, 'charge': 12.675, 'forces': [-0.00058338, 0.00460522, 0.00341977]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.29408021, 0.58127897, 0.52813519], 'xyz': [3.048642404044579, 6.025946854843978, 2.7266281195433906], 'properties': {'magmom': 0.0, 'charge': 12.675, 'forces': [-0.00460522, 0.00058338, 0.00341977]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.70591979, 0.41872103, 0.52813519], 'xyz': [7.318061305955421, 4.340756855156021, 2.7266281195433906], 'properties': {'magmom': 0.0, 'charge': 12.675, 'forces': [0.00460522, -0.00058338, 0.00341977]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.79408021, 0.91872104, 0.5281352], 'xyz': [8.231994259044578, 9.524108813823057, 2.726628171170856], 'properties': {'magmom': 0.0, 'charge': 12.675, 'forces': [-0.00460522, -0.00058338, 0.00341977]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.20591979, 0.08127896, 0.5281352], 'xyz': [2.1347094509554205, 0.8425948961769415, 2.726628171170856], 'properties': {'magmom': 0.0, 'charge': 12.675, 'forces': [0.00460522, 0.00058338, 0.00341977]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.87894049, 0.37894049, 0.04628986], 'xyz': [9.111715638552218, 3.928363783552218, 0.23898281408918579], 'properties': {'magmom': 0.0, 'charge': 12.669, 'forces': [-0.00471876, -0.00471876, 0.00064465]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.12105951, 0.62105951, 0.04628986], 'xyz': [1.254988071447782, 6.4383399264477825, 0.23898281408918579], 'properties': {'magmom': 0.0, 'charge': 12.669, 'forces': [0.00471876, 0.00471876, 0.00064465]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.62105951, 0.87894049, 0.04628986], 'xyz': [6.4383399264477825, 9.111715638552218, 0.23898281408918579], 'properties': {'magmom': 0.0, 'charge': 12.669, 'forces': [0.00471876, -0.00471876, 0.00064465]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.37894049, 0.12105951, 0.04628986], 'xyz': [3.928363783552218, 1.254988071447782, 0.23898281408918579], 'properties': {'magmom': 0.0, 'charge': 12.669, 'forces': [-0.00471876, 0.00471876, 0.00064465]}, 'label': 'Ge'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.31647067, 0.42219965, 0.67486949], 'xyz': [3.280757668795186, 4.3768186780157015, 3.4841801177003693], 'properties': {'magmom': -0.0, 'charge': 3.775, 'forces': [0.0012411, 0.00106629, -0.00057769]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.68352933, 0.57780035, 0.67486949], 'xyz': [7.0859460412048145, 5.989885031984298, 3.4841801177003693], 'properties': {'magmom': -0.0, 'charge': 3.775, 'forces': [-0.0012411, -0.00106629, -0.00057769]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.18352929, 0.92219967, 0.67486958], 'xyz': [1.9025937715366659, 9.560170740349776, 3.484180582347557], 'properties': {'magmom': -0.0, 'charge': 3.775, 'forces': [-0.0012411, 0.00106629, -0.00057769]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.81647071, 0.07780033, 0.67486958], 'xyz': [8.464109938463334, 0.8065329696502243, 3.484180582347557], 'properties': {'magmom': -0.0, 'charge': 3.775, 'forces': [0.0012411, -0.00106629, -0.00057769]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.42219965, 0.68352933, 0.67486949], 'xyz': [4.3768186780157015, 7.0859460412048145, 3.4841801177003693], 'properties': {'magmom': -0.0, 'charge': 3.775, 'forces': [0.00106629, -0.0012411, -0.00057769]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.57780035, 0.31647067, 0.67486949], 'xyz': [5.989885031984298, 3.280757668795186, 3.4841801177003693], 'properties': {'magmom': -0.0, 'charge': 3.775, 'forces': [-0.00106629, 0.0012411, -0.00057769]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.92219967, 0.81647071, 0.67486958], 'xyz': [9.560170740349776, 8.464109938463334, 3.484180582347557], 'properties': {'magmom': -0.0, 'charge': 3.775, 'forces': [0.00106629, 0.0012411, -0.00057769]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.07780033, 0.18352929, 0.67486958], 'xyz': [0.8065329696502243, 1.9025937715366659, 3.484180582347557], 'properties': {'magmom': -0.0, 'charge': 3.775, 'forces': [-0.00106629, -0.0012411, -0.00057769]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.41299207, 0.28839933, 0.16888766], 'xyz': [4.28136642426958, 2.989750404272514, 0.8719241806248197], 'properties': {'magmom': -0.0, 'charge': 3.709, 'forces': [0.00200966, 0.00056851, -0.00351865]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.58700793, 0.71160067, 0.16888766], 'xyz': [6.08533728573042, 7.376953305727485, 0.8719241806248197], 'properties': {'magmom': -0.0, 'charge': 3.709, 'forces': [-0.00200966, -0.00056851, -0.00351865]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.08700794, 0.78839933, 0.1688877], 'xyz': [0.9019855343974574, 8.173102259272513, 0.871924387134681], 'properties': {'magmom': -0.0, 'charge': 3.709, 'forces': [-0.00200966, 0.00056851, -0.00351865]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.91299206, 0.21160067, 0.1688877], 'xyz': [9.464718175602542, 2.1936014507274857, 0.871924387134681], 'properties': {'magmom': -0.0, 'charge': 3.709, 'forces': [0.00200966, -0.00056851, -0.00351865]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.28839933, 0.58700793, 0.16888766], 'xyz': [2.989750404272514, 6.08533728573042, 0.8719241806248197], 'properties': {'magmom': -0.0, 'charge': 3.709, 'forces': [0.00056851, -0.00200966, -0.00351865]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.71160067, 0.41299207, 0.16888766], 'xyz': [7.376953305727485, 4.28136642426958, 0.8719241806248197], 'properties': {'magmom': -0.0, 'charge': 3.709, 'forces': [-0.00056851, 0.00200966, -0.00351865]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.78839933, 0.91299206, 0.1688877], 'xyz': [8.173102259272513, 9.464718175602542, 0.871924387134681], 'properties': {'magmom': -0.0, 'charge': 3.709, 'forces': [0.00056851, 0.00200966, -0.00351865]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.21160067, 0.08700794, 0.1688877], 'xyz': [2.1936014507274857, 0.9019855343974574, 0.871924387134681], 'properties': {'magmom': -0.0, 'charge': 3.709, 'forces': [-0.00056851, -0.00200966, -0.00351865]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.84683028, 0.34683024, 0.69566922], 'xyz': [8.77883860541634, 3.5954863357481903, 3.5915638515828063], 'properties': {'magmom': -0.0, 'charge': 3.808, 'forces': [0.00048656, 0.00048656, -0.0008333]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.15316972, 0.65316976, 0.69566922], 'xyz': [1.5878651045836611, 6.77121737425181, 3.5915638515828063], 'properties': {'magmom': -0.0, 'charge': 3.808, 'forces': [-0.00048656, -0.00048656, -0.0008333]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.65316976, 0.84683028, 0.69566922], 'xyz': [6.77121737425181, 8.77883860541634, 3.5915638515828063], 'properties': {'magmom': -0.0, 'charge': 3.808, 'forces': [-0.00048656, 0.00048656, -0.0008333]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.34683024, 0.15316972, 0.69566922], 'xyz': [3.5954863357481903, 1.5878651045836611, 3.5915638515828063], 'properties': {'magmom': -0.0, 'charge': 3.808, 'forces': [0.00048656, -0.00048656, -0.0008333]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.5, 0.0, 0.09392043], 'xyz': [5.183351855, 0.0, 0.4848873740786079], 'properties': {'magmom': -0.0, 'charge': 3.752, 'forces': [0.0, -0.0, 0.00324914]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.0, 0.5, 0.09392043], 'xyz': [0.0, 5.183351855, 0.4848873740786079], 'properties': {'magmom': -0.0, 'charge': 3.752, 'forces': [0.0, 0.0, 0.00324914]}, 'label': 'N'}]}
| 8
|
0.008949
| -1.469562
|
agm004619590
|
PrTm3(ThAs3)2
|
['Pr', 'Tm', 'Th', 'As']
| 12
| 0.0142
| 0
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.17988112, 0.0, -0.0], [0.0, 8.3083762, 0.32616387], [-2.08994056, -2.36517306, 8.75429346]], 'pbc': [True, True, True], 'a': 4.17988112, 'b': 8.31477588097357, 'c': 9.305887874452477, 'alpha': 102.53648544469863, 'beta': 102.97833517951508, 'gamma': 90.0, 'volume': 307.2438229330324}, 'properties': {}, 'sites': [{'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [2.08994056, 0.0, 0.0], 'properties': {'magmom': 0.0, 'charge': 8.762, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Pr'}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [2.08994056, 4.1541881, 0.163081935], 'properties': {'magmom': 0.0, 'charge': 8.22, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Tm'}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.83466201, 0.16662958, 0.66932402], 'xyz': [2.08994056, -0.19864590382690528, 5.913807439576184], 'properties': {'magmom': 0.0, 'charge': 8.191, 'forces': [-0.0, -0.00311451, -0.00312398]}, 'label': 'Tm'}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.16533799, 0.83337042, 0.33067598], 'xyz': [-1.598934246085264e-17, 6.141849043826905, 3.166649890423816], 'properties': {'magmom': 0.0, 'charge': 8.191, 'forces': [0.0, 0.00311451, 0.00312398]}, 'label': 'Tm'}, {'species': [{'element': 'Th', 'occu': 1}], 'abc': [0.83432861, 0.66899439, 0.66865722], 'xyz': [2.08994056, 3.976767024691025, 6.07182332727847], 'properties': {'magmom': -0.0, 'charge': 9.296, 'forces': [0.0, -0.00152597, 0.00089592]}, 'label': 'Th'}, {'species': [{'element': 'Th', 'occu': 1}], 'abc': [0.16567139, 0.33100561, 0.33134278], 'xyz': [-1.7207725588048106e-17, 1.966436115308975, 3.0086340027215295], 'properties': {'magmom': -0.0, 'charge': 9.296, 'forces': [-0.0, 0.00152597, -0.00089592]}, 'label': 'Th'}, {'species': [{'element': 'As', 'occu': 1}], 'abc': [0.32942819, 0.92231113, 0.65885638], 'xyz': [2.459726485055853e-17, 6.104598481101982, 6.0686466660181475], 'properties': {'magmom': 0.0, 'charge': 2.884, 'forces': [0.0, -0.00280313, 0.00096189]}, 'label': 'As'}, {'species': [{'element': 'As', 'occu': 1}], 'abc': [0.66449373, 0.58921194, 0.32898845], 'xyz': [2.0899384909588457, 4.117279840060671, 3.0722410828511446], 'properties': {'magmom': 0.0, 'charge': 2.886, 'forces': [-0.0, 0.00142055, -0.00031959]}, 'label': 'As'}, {'species': [{'element': 'As', 'occu': 1}], 'abc': [0.67057181, 0.07768887, 0.34114362], 'xyz': [2.08994056, -0.1613953411019832, 3.011810663981852], 'properties': {'magmom': 0.0, 'charge': 2.884, 'forces': [-0.0, 0.00280313, -0.00096189]}, 'label': 'As'}, {'species': [{'element': 'As', 'occu': 1}], 'abc': [0.99787605, 0.25996982, 0.9957511], 'xyz': [2.0899426499405602, -0.19519661097908197, 8.801890105092209], 'properties': {'magmom': 0.0, 'charge': 2.882, 'forces': [0.0, 0.00058975, 0.00099512]}, 'label': 'As'}, {'species': [{'element': 'As', 'occu': 1}], 'abc': [0.00212395, 0.74003018, 0.0042489], 'xyz': [-2.0899405600008367e-06, 6.138399750979082, 0.2785672249077906], 'properties': {'magmom': 0.0, 'charge': 2.882, 'forces': [-0.0, -0.00058975, -0.00099512]}, 'label': 'As'}, {'species': [{'element': 'As', 'occu': 1}], 'abc': [0.33550627, 0.41078806, 0.67101155], 'xyz': [2.0690411544352513e-06, 1.825923299939329, 6.008216247148855], 'properties': {'magmom': 0.0, 'charge': 2.886, 'forces': [0.0, -0.00142055, 0.00031959]}, 'label': 'As'}]}
| 7
|
0
| -3.938863
|
agm002218267
|
Li2YbCeF8
|
['Yb', 'Li', 'Ce', 'F']
| 82
| 2.5073
| 2.5073
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.25281585, 0.00048595, 0.00015008], [0.00300166, 5.25113223, 0.00020308], [-2.62801298, -2.62604254, 5.42662439]], 'pbc': [True, True, True], 'a': 5.252815874622167, 'b': 5.251133091833515, 'c': 6.576534339230732, 'alpha': 113.54701033732783, 'beta': 113.55429393701023, 'gamma': 89.96194787826622, 'volume': 149.68869503547296}, 'properties': {}, 'sites': [{'species': [{'element': 'Yb', 'occu': 1}], 'abc': [4.202e-05, 3.313e-05, 5.265e-05], 'xyz': [8.245788361580001e-05, 3.5729290667900024e-05, 0.0002857248085355], 'properties': {'magmom': 0.0, 'charge': 7.742, 'forces': [-0.00014379, 2.354e-05, -5.887e-05]}, 'label': 'Yb'}, {'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.25028123, 0.75023522, 0.50043824], 'xyz': [0.0017749725436057393, 2.6255338611041292, 2.7158802788481498], 'properties': {'magmom': 0.0, 'charge': 2.258, 'forces': [-4.66e-06, 5.703e-05, -0.0007158]}, 'label': 'Li'}, {'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.49981854, 0.49984035, 0.9996453], 'xyz': [-0.00012572397515353467, -0.00014042415206834248, 5.424876086673628], 'properties': {'magmom': 0.0, 'charge': 2.257, 'forces': [0.00012769, -6.4e-06, 0.00047706]}, 'label': 'Li'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.74997593, 0.24997687, 0.49992367], 'xyz': [2.6264299040248584, 0.00020522544178181113, 2.713061302450645], 'properties': {'magmom': -0.0, 'charge': 9.085, 'forces': [-3.774e-05, -0.00028117, 0.00039854]}, 'label': 'Ce'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.61048673, 0.00156736, 0.66210334], 'xyz': [1.4667629046191346, -1.7301844560776274, 3.5930780736923698], 'properties': {'magmom': 0.0, 'charge': 6.107, 'forces': [0.00615945, -0.00304371, 0.00611892]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.13690102, 0.24936032, 0.82984301], 'xyz': [-1.4609738590069714, -0.869712505495863, 4.5033175041358815], 'properties': {'magmom': -0.0, 'charge': 6.108, 'forces': [-0.00334108, 0.00085277, -0.00996275]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.99877937, 0.94834888, 0.33797604], 'xyz': [4.3610453062391565, 4.092851267346512, 1.8344115093980153], 'properties': {'magmom': 0.0, 'charge': 6.107, 'forces': [0.00239053, 0.0063722, -0.0061638]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.33916959, 0.38958433, 0.33799603], 'xyz': [0.8945068438615201, 1.1583316978970999, 1.8343075194789753], 'properties': {'magmom': 0.0, 'charge': 6.107, 'forces': [-0.0026191, -0.00619474, -0.00628797]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.05164196, 0.66054501, 0.66208849], 'xyz': [-1.4667287080808176, 1.7299617468027693, 3.5930474420782588], 'properties': {'magmom': -0.0, 'charge': 6.107, 'forces': [-0.00606207, 0.00317387, 0.00611148]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.75023652, 0.3069703, 0.17002875], 'xyz': [3.494937942002365, 1.165803482896638, 0.9228570967766581], 'properties': {'magmom': -0.0, 'charge': 6.108, 'forces': [-0.00032746, -0.00337107, 0.01007412]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.69293949, 0.58055498, 0.82984726], 'xyz': [1.4607767941267487, 0.8696934942477309, 4.503491276554668], 'properties': {'magmom': -0.0, 'charge': 6.108, 'forces': [0.00352265, -0.00093904, -0.00992499]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.41977461, 0.86307025, 0.17007022], 'xyz': [1.7606426226107283, 4.085688363493729, 0.9231454759445046], 'properties': {'magmom': -0.0, 'charge': 6.108, 'forces': [0.00033559, 0.00335672, 0.00993406]}, 'label': 'F'}]}
| 6
|
0.045058
| -1.735159
|
agm005970852
|
NiHg3F7
|
['Ni', 'Hg', 'F']
| 63
| 0.5119
| 0.0589
| 22
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.77023903, 0.17257264, 0.0], [-2.18290546, 6.41099427, 0.0], [0.0, 0.0, 7.70709277]], 'pbc': [True, True, True], 'a': 6.772438101556331, 'b': 6.772438539940444, 'c': 7.70709277, 'alpha': 90.0, 'beta': 90.0, 'gamma': 107.34325675781737, 'volume': 337.4217113186866}, 'properties': {}, 'sites': [{'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.99997518, 0.99997518, 0.5], 'xyz': [4.587219712380792, 6.583403505869294, 3.853546385], 'properties': {'magmom': 1.833, 'charge': 14.186, 'forces': [-0.00030001, -0.00043057, 0.0]}, 'label': 'Ni'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [2.482e-05, 2.482e-05, 0.0], 'xyz': [0.00011385761920739999, 0.00016340413070619998, 0.0], 'properties': {'magmom': 1.833, 'charge': 14.186, 'forces': [0.00030001, 0.00043057, 0.0]}, 'label': 'Ni'}, {'species': [{'element': 'Hg', 'occu': 1}], 'abc': [0.49612407, 0.49612407, 0.5], 'xyz': [2.2758866011960297, 3.2662660105065235, 3.853546385], 'properties': {'magmom': -0.001, 'charge': 10.212, 'forces': [0.0002361, 0.00033884, 0.0]}, 'label': 'Hg'}, {'species': [{'element': 'Hg', 'occu': 1}], 'abc': [0.50387593, 0.50387593, 0.0], 'xyz': [2.3114469688039696, 3.317300899493476, 0.0], 'properties': {'magmom': -0.001, 'charge': 10.212, 'forces': [-0.0002361, -0.00033884, 0.0]}, 'label': 'Hg'}, {'species': [{'element': 'Hg', 'occu': 1}], 'abc': [0.54007031, 0.99450321, 0.25081729], 'xyz': [1.4854986046096728, 6.468955739988925, 1.9330721223499936], 'properties': {'magmom': 0.003, 'charge': 10.174, 'forces': [0.00058965, 0.00146506, -0.00113069]}, 'label': 'Hg'}, {'species': [{'element': 'Hg', 'occu': 1}], 'abc': [0.45992969, 0.00549679, 0.75081729], 'xyz': [3.101834965390327, 0.1146111700110749, 5.786618507349993], 'properties': {'magmom': 0.003, 'charge': 10.174, 'forces': [-0.00058965, -0.00146506, -0.00113069]}, 'label': 'Hg'}, {'species': [{'element': 'Hg', 'occu': 1}], 'abc': [0.99450321, 0.54007031, 0.74918271], 'xyz': [5.5541020193193935, 3.6340117072452984, 5.774020647650007], 'properties': {'magmom': 0.003, 'charge': 10.174, 'forces': [0.00117017, 0.00106057, 0.00113069]}, 'label': 'Hg'}, {'species': [{'element': 'Hg', 'occu': 1}], 'abc': [0.00549679, 0.45992969, 0.24918271], 'xyz': [-0.9667684493193938, 2.9495552027547016, 1.9204742626500066], 'properties': {'magmom': 0.003, 'charge': 10.174, 'forces': [-0.00117017, -0.00106057, 0.00113069]}, 'label': 'Hg'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.6871148, 0.94130184, 0.52777517], 'xyz': [2.5971585110065973, 6.153257917599528, 4.0676121968925205], 'properties': {'magmom': 0.023, 'charge': 6.044, 'forces': [0.00013537, -0.00127164, -0.00340237]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.3128852, 0.05869816, 0.02777517], 'xyz': [1.9901750589934024, 0.43030899240047116, 0.21406581189252089], 'properties': {'magmom': 0.023, 'charge': 6.044, 'forces': [-0.00013537, 0.00127164, -0.00340237]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.94130184, 0.6871148, 0.47222483], 'xyz': [4.872931807612006, 4.567531989197853, 3.639480573107479], 'properties': {'magmom': 0.023, 'charge': 6.044, 'forces': [-0.00123983, -0.00031343, 0.00340237]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.05869816, 0.3128852, 0.97222483], 'xyz': [-0.28559823761200726, 2.016034920802146, 7.493026958107479], 'properties': {'magmom': 0.023, 'charge': 6.044, 'forces': [0.00123983, 0.00031343, 0.00340237]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.06074333, 0.31364187, 0.52666258], 'xyz': [-0.2734036869294404, 2.021238868222576, 4.059037362547547], 'properties': {'magmom': 0.023, 'charge': 6.044, 'forces': [-0.00167426, -0.00270089, 0.00084135]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.93925667, 0.68635813, 0.02666258], 'xyz': [4.86073725692944, 4.562328041777424, 0.2054909775475466], 'properties': {'magmom': 0.023, 'charge': 6.044, 'forces': [0.00167426, 0.00270089, 0.00084135]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.31364187, 0.06074333, 0.47333742], 'xyz': [1.9908334830006043, 0.44355114609115587, 3.6480554074524534], 'properties': {'magmom': 0.023, 'charge': 6.044, 'forces': [-0.00195387, -0.00250606, -0.00084135]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.68635813, 0.93925667, 0.97333742], 'xyz': [2.5965000869993955, 6.140015763908844, 7.501601792452454], 'properties': {'magmom': 0.023, 'charge': 6.044, 'forces': [0.00195387, 0.00250606, -0.00084135]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.36211669, 0.63788331, 0.25], 'xyz': [1.0591775878105378, 4.151957678519995, 1.9267731925], 'properties': {'magmom': 0.001, 'charge': 6.015, 'forces': [0.00394916, -0.00275172, 0.0]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.63788331, 0.36211669, 0.75], 'xyz': [3.5281559821894612, 2.431609231480005, 5.7803195775], 'properties': {'magmom': 0.001, 'charge': 6.015, 'forces': [-0.00394916, 0.00275172, 0.0]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.64228123, 0.35771877, 0.25], 'xyz': [3.567531195404923, 2.404173152224995, 1.9267731925], 'properties': {'magmom': 0.002, 'charge': 6.016, 'forces': [-0.00280948, 0.0019576, 0.0]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.35771877, 0.64228123, 0.75], 'xyz': [1.019802374595077, 4.179393757775005, 5.7803195775], 'properties': {'magmom': 0.002, 'charge': 6.016, 'forces': [0.00280948, -0.0019576, 0.0]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.94423123, 0.05576877, 0.25], 'xyz': [6.270933174160422, 0.5204817410464951, 1.9267731925], 'properties': {'magmom': 0.045, 'charge': 6.079, 'forces': [0.00207395, -0.0014451, 0.0]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.05576877, 0.94423123, 0.75], 'xyz': [-1.6835996041604229, 6.063085168953505, 5.7803195775], 'properties': {'magmom': 0.045, 'charge': 6.079, 'forces': [-0.00207395, 0.0014451, 0.0]}, 'label': 'F'}]}
| 8
|
0.098562
| -0.524225
|
agm001979366
|
KAc2Pt
|
['Ac', 'K', 'Pt']
| 166
| 0
| 0
| 4
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.46264644, 0.0, 0.0], [2.23132322, 3.86476518, -0.0], [2.23132322, 1.28825506, 11.89653653]], 'pbc': [True, True, True], 'a': 4.46264644, 'b': 4.462646435541538, 'c': 12.172345124147245, 'alpha': 79.43733143939217, 'beta': 79.43733143583418, 'gamma': 59.999999966951286, 'volume': 205.18052406021067}, 'properties': {}, 'sites': [{'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.12229213, 0.12229213, 0.63312462], 'xyz': [2.2313254736364523, 1.2882563611376106, 7.531990169872369], 'properties': {'magmom': 0.0, 'charge': 8.283, 'forces': [0.0, 0.0, 0.00478385]}, 'label': 'Ac'}, {'species': [{'element': 'Ac', 'occu': 1}], 'abc': [0.87770787, 0.87770787, 0.36687538], 'xyz': [6.693967406363548, 3.864763878862389, 4.3645463601276315], 'properties': {'magmom': 0.0, 'charge': 8.283, 'forces': [-0.0, -0.0, -0.00478385]}, 'label': 'Ac'}, {'species': [{'element': 'K', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 7.542, 'forces': [-0.0, 0.0, 0.0]}, 'label': 'K'}, {'species': [{'element': 'Pt', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [4.46264644, 2.57651012, 5.948268265], 'properties': {'magmom': 0.0, 'charge': 8.89, 'forces': [-0.0, 0.0, 0.0]}, 'label': 'Pt'}]}
| 3
|
0.049398
| -1.997359
|
agm005029994
|
Rb3IBrF
|
['Rb', 'I', 'Br', 'F']
| 12
| 4.0069
| 4.0069
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.49289389, 0.0, 0.0], [-2.74644695, 9.4115176, 0.18977757], [0.0, -2.54509778, 9.43784057]], 'pbc': [True, True, True], 'a': 5.49289389, 'b': 9.805898730373936, 'c': 9.77498630866043, 'alpha': 103.36836887479993, 'beta': 90.0, 'gamma': 106.265045354387, 'volume': 490.55609982010014}, 'properties': {}, 'sites': [{'species': [{'element': 'Rb', 'occu': 1}], 'abc': [0.85370804, 0.70741707, 0.19626047], 'xyz': [2.7464442224804397, 6.158366118346676, 1.986526918574388], 'properties': {'magmom': 0.0, 'charge': 7.309, 'forces': [0.0, -0.00101692, -0.00323975]}, 'label': 'Rb'}, {'species': [{'element': 'Rb', 'occu': 1}], 'abc': [0.84713162, 0.69426324, 0.66643652], 'xyz': [2.746446941528684, 4.837924594730098, 6.421477216413144], 'properties': {'magmom': 0.0, 'charge': 7.308, 'forces': [0.0, -0.00172916, -0.00100119]}, 'label': 'Rb'}, {'species': [{'element': 'Rb', 'occu': 1}], 'abc': [0.50176046, 0.00352093, 0.26798519], 'xyz': [2.746446917517926, -0.6489112174785101, 2.529869691880698], 'properties': {'magmom': 0.0, 'charge': 7.314, 'forces': [-0.0, 0.00014878, 1.838e-05]}, 'label': 'Rb'}, {'species': [{'element': 'Rb', 'occu': 1}], 'abc': [0.15286838, 0.30573676, 0.33356348], 'xyz': [-1.5286837456706821e-09, 2.0284952252699013, 3.206140923586857], 'properties': {'magmom': 0.0, 'charge': 7.308, 'forces': [-0.0, 0.00172916, 0.00100119]}, 'label': 'Rb'}, {'species': [{'element': 'Rb', 'occu': 1}], 'abc': [0.49823954, 0.99647907, 0.73201481], 'xyz': [2.2482073819649834e-08, 7.515331037478511, 7.097748448119302], 'properties': {'magmom': 0.0, 'charge': 7.314, 'forces': [0.0, -0.00014878, -1.838e-05]}, 'label': 'Rb'}, {'species': [{'element': 'Rb', 'occu': 1}], 'abc': [0.14629196, 0.29258293, 0.80373953], 'xyz': [2.7175195608496914e-06, 0.7080537016533247, 7.641091221425612], 'properties': {'magmom': 0.0, 'charge': 7.309, 'forces': [-0.0, 0.00101692, 0.00323975]}, 'label': 'Rb'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.34973809, 0.69947619, 0.93182173], 'xyz': [-3.096185047195014e-08, 4.211555056587185, 8.927129819012645], 'properties': {'magmom': 0.01, 'charge': 4.338, 'forces': [-0.0, 0.00420313, -0.0013565]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.65026191, 0.30052381, 0.06817827], 'xyz': [2.7464469709618506, 2.6548647634128155, 0.7004883209873556], 'properties': {'magmom': 0.01, 'charge': 4.338, 'forces': [0.0, -0.00420313, 0.0013565]}, 'label': 'I'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.65183611, 0.30367122, 0.57028779], 'xyz': [2.746449689928589, 1.406568843353366, 5.439915227248176], 'properties': {'magmom': 0.0, 'charge': 4.883, 'forces': [0.0, -0.00424693, 0.00076824]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.34816389, 0.69632878, 0.42971221], 'xyz': [-2.7499285890416448e-06, 5.459850976646633, 4.187702912751824], 'properties': {'magmom': 0.0, 'charge': 4.883, 'forces': [-0.0, 0.00424693, -0.00076824]}, 'label': 'Br'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.003085, 0.006169, 0.27039287], 'xyz': [2.746416100001461e-06, -0.6301166410904285, 2.553095536154066], 'properties': {'magmom': 0.0, 'charge': 6.067, 'forces': [0.0, -0.00065695, -0.00231819]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.996915, 0.993831, 0.72960713], 'xyz': [2.7464441935839004, 7.496536461090429, 7.074522603845934], 'properties': {'magmom': 0.0, 'charge': 6.067, 'forces': [-0.0, 0.00065695, 0.00231819]}, 'label': 'F'}]}
| 6
|
0.014611
| -2.772492
|
agm010812430
|
Ca3TmFe2(WO6)2
|
['Ca', 'Tm', 'Fe', 'W', 'O']
| 1
| 2.4076
| 2.3443
| 20
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.4863327, -0.01011365, 0.02408705], [-0.00753209, 5.70493234, 0.01247021], [0.05798847, 0.06127367, 7.85525139]], 'pbc': [True, True, True], 'a': 5.486394897105322, 'b': 5.704950941287321, 'c': 7.855704393966536, 'alpha': 89.42841611535232, 'beta': 89.32634019689388, 'gamma': 90.18071464493492, 'volume': 245.84996795155593}, 'properties': {}, 'sites': [{'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.98440539, 0.06317504, 0.74567918], 'xyz': [5.443540435885275, 0.3961438972054107, 5.881996643053818], 'properties': {'magmom': 0.0, 'charge': 8.16, 'forces': [-0.00021549, -0.0008181, 0.00044874]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.5095372, 0.54961092, 0.75437908], 'xyz': [2.835096171961225, 3.1765634058251964, 5.944964328360874], 'properties': {'magmom': 0.003, 'charge': 8.155, 'forces': [0.00059614, -0.00148214, -0.00055667]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.01506671, 0.93776217, 0.25154949], 'xyz': [0.090184644745762, 5.365130711868915, 1.9880414847633523], 'properties': {'magmom': -0.001, 'charge': 8.151, 'forces': [-0.00239341, 0.00080791, -0.00026812]}, 'label': 'Ca'}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.48074738, 0.43341457, 0.24117695], 'xyz': [2.6482610361145413, 2.4825164831263633, 1.9114901286078492], 'properties': {'magmom': 0.009, 'charge': 8.49, 'forces': [-0.00026333, -0.00063553, 0.00103554]}, 'label': 'Tm'}, {'species': [{'element': 'Fe', 'occu': 1}], 'abc': [0.99884754, 0.49969356, 0.50000191], 'xyz': [5.505240529908195, 2.871252908143519, 3.95793127279736], 'properties': {'magmom': 3.751, 'charge': 12.391, 'forces': [-0.00189882, 0.00081787, 6.63e-06]}, 'label': 'Fe'}, {'species': [{'element': 'Fe', 'occu': 1}], 'abc': [0.50012192, 0.99437202, 0.99993841], 'xyz': [2.794330442624795, 5.729036932987584, 7.8792140746675505], 'properties': {'magmom': 3.749, 'charge': 12.398, 'forces': [0.00134614, 0.00300286, 0.00053776]}, 'label': 'Fe'}, {'species': [{'element': 'W', 'occu': 1}], 'abc': [0.99433619, 0.50236582, 0.00024619], 'xyz': [5.451489565602678, 2.8559217297854422, 0.0321491171372658], 'properties': {'magmom': 0.986, 'charge': 9.75, 'forces': [-0.00039091, 0.00017529, 0.00062728]}, 'label': 'W'}, {'species': [{'element': 'W', 'occu': 1}], 'abc': [0.50456613, 0.99719278, 0.50009329], 'xyz': [2.7897063573095067, 5.714456885816506, 3.952947224380874], 'properties': {'magmom': 0.053, 'charge': 9.732, 'forces': [0.00097527, 0.00053232, 0.00131195]}, 'label': 'W'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.22017674, 0.19010254, 0.44053074], 'xyz': [1.232076682601457, 1.1092882730632583, 3.468153734463279], 'properties': {'magmom': 0.015, 'charge': 5.046, 'forces': [-0.00242509, 0.00158171, 0.00049486]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.69033035, 0.30884414, 0.95942805], 'xyz': [3.840691495843576, 1.8137408404856536, 7.557027896307527], 'properties': {'magmom': 0.048, 'charge': 5.042, 'forces': [0.00103465, -0.00187755, -0.00208114]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.79509535, 0.81962926, 0.5478154], 'xyz': [4.387751073858429, 4.701454816138259, 4.3326001327579675], 'properties': {'magmom': 0.013, 'charge': 5.051, 'forces': [0.0021736, 0.00084648, -0.00116129]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.30876855, 0.68952726, 0.06002313], 'xyz': [1.6922940606901224, 3.934261425299868, 0.48753264859985285], 'properties': {'magmom': 0.05, 'charge': 5.047, 'forces': [0.00155515, -0.00038995, -0.00065474]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.67644456, 0.28496066, 0.55644173], 'xyz': [3.7413207644943856, 1.6529351882757493, 4.390836746247391], 'properties': {'magmom': 0.019, 'charge': 5.048, 'forces': [-0.00070957, -0.00059641, -0.00085008]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.18813188, 0.22845691, 0.06872503], 'xyz': [1.0344185864896385, 1.3056395489762675, 0.5472328350790969], 'properties': {'magmom': 0.003, 'charge': 5.052, 'forces': [0.00069533, -0.00175444, 0.00242288]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.33472125, 0.70588475, 0.43182876], 'xyz': [1.856116440887645, 4.050099217954502, 3.4089884457850865], 'properties': {'magmom': 0.018, 'charge': 5.041, 'forces': [-0.00239016, 0.00044644, -0.00031378]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.82817467, 0.79067459, 0.94455354], 'xyz': [4.5924595557778, 4.560245432063287, 7.449513670878408], 'properties': {'magmom': -0.0, 'charge': 5.051, 'forces': [0.00215158, -0.00053061, -0.00120292]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.10072159, 0.45907798, 0.75349729], 'xyz': [0.5928284911468611, 2.664159696068524, 5.927061519425118], 'properties': {'magmom': 0.05, 'charge': 5.052, 'forces': [-0.00087484, 0.00015874, 9.993e-05]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.60894881, 0.05121807, 0.26232322], 'xyz': [3.3557217119894944, 0.3021104352187447, 2.075921319056881], 'properties': {'magmom': 0.017, 'charge': 5.074, 'forces': [-0.00028438, 0.00084555, 0.00093734]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.86994876, 0.53901941, 0.24922522], 'xyz': [4.783220575797799, 3.081541850606103, 1.98540294034439], 'properties': {'magmom': 0.04, 'charge': 5.055, 'forces': [0.00033495, -0.00017925, -0.00078822]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.39090905, 0.95501653, 0.73254342], 'xyz': [2.1799429054198547, 5.489236793695799, 5.775637820705727], 'properties': {'magmom': 0.014, 'charge': 5.057, 'forces': [0.00098319, -0.00095119, -4.594e-05]}, 'label': 'O'}]}
| 20
|
0.069343
| -2.078623
|
agm004934492
|
NpCu(PbO3)2
|
['Np', 'Cu', 'Pb', 'O']
| 12
| 0.0433
| 0
| 10
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.68594506, -0.0, -0.34278644], [-0.0, 5.67142007, -0.0], [-2.61653422, -2.83571003, 4.79276738]], 'pbc': [True, True, True], 'a': 5.69626840736866, 'b': 5.67142007, 'c': 6.152895404398296, 'alpha': 117.44352490329977, 'beta': 118.12239819804299, 'gamma': 90.0, 'volume': 149.4674377259385}, 'properties': {}, 'sites': [{'species': [{'element': 'Np', 'occu': 1}], 'abc': [0.0, 0.5, 0.0], 'xyz': [0.0, 2.835710035, 0.0], 'properties': {'magmom': 1.175, 'charge': 14.013, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Np'}, {'species': [{'element': 'Cu', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [2.84297253, 0.0, -0.17139322], 'properties': {'magmom': 0.472, 'charge': 15.192, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Cu'}, {'species': [{'element': 'Pb', 'occu': 1}], 'abc': [0.21390291, 0.25306441, 0.50612783], 'xyz': [-0.10806059245521796, 2.8098835739780495e-06, 2.352429936709645], 'properties': {'magmom': 0.003, 'charge': 11.755, 'forces': [0.00287759, -0.0, -0.00238599]}, 'label': 'Pb'}, {'species': [{'element': 'Pb', 'occu': 1}], 'abc': [0.78609709, 0.74693559, 0.49387217], 'xyz': [3.1774714324552185, 2.8357072301164257, 2.097551003290355], 'properties': {'magmom': 0.003, 'charge': 11.755, 'forces': [-0.00287759, 0.0, 0.00238599]}, 'label': 'Pb'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.29746149, 0.70367686, 0.40735272], 'xyz': [0.625497358115661, 2.8357128727467984, 1.850381063376078], 'properties': {'magmom': -0.033, 'charge': 4.987, 'forces': [-0.00067187, -0.0, -0.00159476]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.20445047, 0.18469047, 0.88554485], 'xyz': [-1.154564263458589, -1.4636911748641128, 4.174127621839366], 'properties': {'magmom': 0.029, 'charge': 4.96, 'forces': [0.00032766, 0.00029626, -0.00074658]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.79554953, 0.29914561, 0.11445515], 'xyz': [4.223975103458589, 1.372018799566238, 0.2758533181606338], 'properties': {'magmom': 0.029, 'charge': 4.96, 'forces': [-0.00032766, 0.00029626, 0.00074658]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.20445047, 0.70085439, 0.88554485], 'xyz': [-1.154564263458589, 1.4636912404337619, 4.174127621839366], 'properties': {'magmom': 0.029, 'charge': 4.96, 'forces': [0.00032766, -0.00029626, -0.00074658]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.79554953, 0.81530953, 0.11445515], 'xyz': [4.223975103458589, 4.299401214864113, 0.2758533181606338], 'properties': {'magmom': 0.029, 'charge': 4.96, 'forces': [-0.00032766, -0.00029626, 0.00074658]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.70253851, 0.29632314, 0.59264728], 'xyz': [2.443913481884339, -2.8327467987064565e-06, 2.599599876623922], 'properties': {'magmom': -0.033, 'charge': 4.987, 'forces': [0.00067187, 0.0, 0.00159476]}, 'label': 'O'}]}
| 5
|
0.02558
| -0.200446
|
agm006027561
|
Cd4CuPd15
|
['Cd', 'Cu', 'Pd']
| 123
| 0
| 0
| 20
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.02119021, 0.0, 0.0], [0.0, 4.02119021, 0.0], [0.0, 0.0, 19.92746224]], 'pbc': [True, True, True], 'a': 4.02119021, 'b': 4.02119021, 'c': 19.92746224, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 322.2264806457907}, 'properties': {}, 'sites': [{'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.0, 0.0, 0.19465541], 'xyz': [0.0, 0.0, 3.8789883325867187], 'properties': {'magmom': -0.0, 'charge': 10.357, 'forces': [0.0, 0.0, -0.0067572]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.0, 0.0, 0.39810286], 'xyz': [0.0, 0.0, 7.933179710286007], 'properties': {'magmom': -0.0, 'charge': 10.354, 'forces': [-0.0, -0.0, -0.00118813]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.0, 0.0, 0.60189714], 'xyz': [0.0, 0.0, 11.994282529713995], 'properties': {'magmom': -0.0, 'charge': 10.354, 'forces': [0.0, -0.0, 0.00118813]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.0, 0.0, 0.80534459], 'xyz': [0.0, 0.0, 16.048473907413282], 'properties': {'magmom': -0.0, 'charge': 10.357, 'forces': [-0.0, 0.0, 0.0067572]}, 'label': 'Cd'}, {'species': [{'element': 'Cu', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.0, 'charge': 15.284, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Cu'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [2.010595105, 2.010595105, 0.0], 'properties': {'magmom': 0.001, 'charge': 8.547, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.5, 0.5, 0.19385873], 'xyz': [2.010595105, 2.010595105, 3.8631125219693554], 'properties': {'magmom': 0.0, 'charge': 8.553, 'forces': [0.0, 0.0, -0.00329234]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.5, 0.5, 0.39795569], 'xyz': [2.010595105, 2.010595105, 7.930246985668146], 'properties': {'magmom': 0.0, 'charge': 8.553, 'forces': [0.0, -0.0, -0.00132452]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.5, 0.5, 0.60204431], 'xyz': [2.010595105, 2.010595105, 11.997215254331856], 'properties': {'magmom': 0.0, 'charge': 8.553, 'forces': [-0.0, -0.0, 0.00132452]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.5, 0.5, 0.80614127], 'xyz': [2.010595105, 2.010595105, 16.064349718030645], 'properties': {'magmom': 0.0, 'charge': 8.553, 'forces': [-0.0, -0.0, 0.00329234]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.5, 0.0, 0.09259052], 'xyz': [2.010595105, 0.0, 1.8450940910819649], 'properties': {'magmom': 0.0, 'charge': 8.545, 'forces': [0.0, 0.0, -0.00250373]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.5, 0.0, 0.29611053], 'xyz': [2.010595105, 0.0, 5.900731405441387], 'properties': {'magmom': 0.0, 'charge': 8.549, 'forces': [0.0, 0.0, -0.00335708]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.5, 0.0, 0.5], 'xyz': [2.010595105, 0.0, 9.96373112], 'properties': {'magmom': 0.0, 'charge': 8.547, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.5, 0.0, 0.70388947], 'xyz': [2.010595105, 0.0, 14.026730834558613], 'properties': {'magmom': 0.0, 'charge': 8.549, 'forces': [0.0, 0.0, 0.00335708]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.5, 0.0, 0.90740948], 'xyz': [2.010595105, 0.0, 18.082368148918036], 'properties': {'magmom': 0.0, 'charge': 8.545, 'forces': [0.0, 0.0, 0.00250373]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.0, 0.5, 0.09259052], 'xyz': [0.0, 2.010595105, 1.8450940910819649], 'properties': {'magmom': 0.0, 'charge': 8.545, 'forces': [0.0, 0.0, -0.00250373]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.0, 0.5, 0.29611053], 'xyz': [0.0, 2.010595105, 5.900731405441387], 'properties': {'magmom': 0.0, 'charge': 8.549, 'forces': [0.0, 0.0, -0.00335708]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.0, 0.5, 0.5], 'xyz': [0.0, 2.010595105, 9.96373112], 'properties': {'magmom': 0.0, 'charge': 8.547, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.0, 0.5, 0.70388947], 'xyz': [0.0, 2.010595105, 14.026730834558613], 'properties': {'magmom': 0.0, 'charge': 8.549, 'forces': [-0.0, 0.0, 0.00335708]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.0, 0.5, 0.90740948], 'xyz': [0.0, 2.010595105, 18.082368148918036], 'properties': {'magmom': 0.0, 'charge': 8.545, 'forces': [0.0, -0.0, 0.00250373]}, 'label': 'Pd'}]}
| 9
|
0.056297
| -0.643438
|
agm005673247
|
HfZrGe
|
['Hf', 'Zr', 'Ge']
| 51
| 0.0155
| 0
| 18
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.73087801, 0.0, 0.0], [0.0, 7.54134916, 0.0], [0.0, 0.0, 12.90431348]], 'pbc': [True, True, True], 'a': 3.73087801, 'b': 7.54134916, 'c': 12.90431348, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 363.0738767758297}, 'properties': {}, 'sites': [{'species': [{'element': 'Hf', 'occu': 1}], 'abc': [0.5, 0.4286861, 0.11299371], 'xyz': [1.865439005, 3.232871560138676, 1.458106255108211], 'properties': {'magmom': 0.0, 'charge': 8.29, 'forces': [0.0, 0.00217548, -0.00105485]}, 'label': 'Hf'}, {'species': [{'element': 'Hf', 'occu': 1}], 'abc': [0.5, 0.5713139, 0.88700629], 'xyz': [1.865439005, 4.308477599861324, 11.44620722489179], 'properties': {'magmom': 0.0, 'charge': 8.29, 'forces': [0.0, -0.00217548, 0.00105485]}, 'label': 'Hf'}, {'species': [{'element': 'Hf', 'occu': 1}], 'abc': [0.5, 0.4286861, 0.38700629], 'xyz': [1.865439005, 3.232871560138676, 4.9940504848917895], 'properties': {'magmom': 0.0, 'charge': 8.29, 'forces': [0.0, 0.00217548, 0.00105485]}, 'label': 'Hf'}, {'species': [{'element': 'Hf', 'occu': 1}], 'abc': [0.5, 0.5713139, 0.61299371], 'xyz': [1.865439005, 4.308477599861324, 7.910262995108211], 'properties': {'magmom': 0.0, 'charge': 8.29, 'forces': [0.0, -0.00217548, -0.00105485]}, 'label': 'Hf'}, {'species': [{'element': 'Hf', 'occu': 1}], 'abc': [0.5, 0.8112585, 0.25], 'xyz': [1.865439005, 6.11798360751786, 3.22607837], 'properties': {'magmom': 0.0, 'charge': 8.375, 'forces': [-0.0, -0.00174675, -0.0]}, 'label': 'Hf'}, {'species': [{'element': 'Hf', 'occu': 1}], 'abc': [0.5, 0.1887415, 0.75], 'xyz': [1.865439005, 1.42336555248214, 9.678235110000001], 'properties': {'magmom': 0.0, 'charge': 8.375, 'forces': [0.0, 0.00174675, -0.0]}, 'label': 'Hf'}, {'species': [{'element': 'Zr', 'occu': 1}], 'abc': [0.0, 0.22646093, 0.95265637], 'xyz': [0.0, 1.707820944228319, 12.29337643719887], 'properties': {'magmom': -0.0, 'charge': 9.938, 'forces': [0.0, 0.00253678, 0.00015168]}, 'label': 'Zr'}, {'species': [{'element': 'Zr', 'occu': 1}], 'abc': [0.0, 0.77353907, 0.04734363], 'xyz': [0.0, 5.833528215771682, 0.6109370428011324], 'properties': {'magmom': -0.0, 'charge': 9.938, 'forces': [-0.0, -0.00253678, -0.00015168]}, 'label': 'Zr'}, {'species': [{'element': 'Zr', 'occu': 1}], 'abc': [0.0, 0.22646093, 0.54734363], 'xyz': [0.0, 1.707820944228319, 7.063093782801133], 'properties': {'magmom': -0.0, 'charge': 9.938, 'forces': [0.0, 0.00253678, -0.00015168]}, 'label': 'Zr'}, {'species': [{'element': 'Zr', 'occu': 1}], 'abc': [0.0, 0.77353907, 0.45265637], 'xyz': [0.0, 5.833528215771682, 5.841219697198867], 'properties': {'magmom': -0.0, 'charge': 9.938, 'forces': [-0.0, -0.00253678, 0.00015168]}, 'label': 'Zr'}, {'species': [{'element': 'Zr', 'occu': 1}], 'abc': [0.0, 0.15693331, 0.25], 'xyz': [0.0, 1.1834888855445196, 3.22607837], 'properties': {'magmom': -0.0, 'charge': 9.973, 'forces': [0.0, -0.00538715, -0.0]}, 'label': 'Zr'}, {'species': [{'element': 'Zr', 'occu': 1}], 'abc': [0.0, 0.84306669, 0.75], 'xyz': [0.0, 6.357860274455481, 9.678235110000001], 'properties': {'magmom': -0.0, 'charge': 9.973, 'forces': [0.0, 0.00538715, -0.0]}, 'label': 'Zr'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.5, 0.06074415, 0.09497652], 'xyz': [1.865439005, 0.458092844577414, 1.2256067873194896], 'properties': {'magmom': -0.0, 'charge': 12.481, 'forces': [0.0, -0.00106011, -0.00154094]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.5, 0.93925585, 0.90502348], 'xyz': [1.865439005, 7.083256315422586, 11.67870669268051], 'properties': {'magmom': -0.0, 'charge': 12.481, 'forces': [0.0, 0.00106011, 0.00154094]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.5, 0.06074415, 0.40502348], 'xyz': [1.865439005, 0.458092844577414, 5.226549952680511], 'properties': {'magmom': -0.0, 'charge': 12.481, 'forces': [0.0, -0.00106011, 0.00154094]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.5, 0.93925585, 0.59497652], 'xyz': [1.865439005, 7.083256315422586, 7.67776352731949], 'properties': {'magmom': -0.0, 'charge': 12.481, 'forces': [0.0, 0.00106011, -0.00154094]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.0, 0.55033882, 0.25], 'xyz': [0.0, 4.1502971979223915, 3.22607837], 'properties': {'magmom': -0.0, 'charge': 12.575, 'forces': [0.0, 0.00642949, -0.0]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.0, 0.44966118, 0.75], 'xyz': [0.0, 3.3910519620776087, 9.678235110000001], 'properties': {'magmom': -0.0, 'charge': 12.575, 'forces': [-0.0, -0.00642949, -0.0]}, 'label': 'Ge'}]}
| 6
|
0.008863
| -0.015669
|
agm007893189
|
V7W
|
['V', 'W']
| 166
| 0
| 0
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[7.11780572, -2.13632245, 0.04719834], [7.11780572, 2.13632245, 0.04719834], [6.45247829, 0.0, 3.68711045]], 'pbc': [True, True, True], 'a': 7.431639089819787, 'b': 7.431639089819787, 'c': 7.431639089287136, 'alpha': 33.41227963945193, 'beta': 33.41227963945193, 'gamma': 33.412279707442416, 'volume': 110.83065515744899}, 'properties': {}, 'sites': [{'species': [{'element': 'V', 'occu': 1}], 'abc': [0.87387156, 0.87387156, 0.87387156], 'xyz': [18.078733245775076, 5.665552444457944e-17, 3.3045515348442227], 'properties': {'magmom': 0.0, 'charge': 11.648, 'forces': [-0.00240492, 0.0, -0.00043959]}, 'label': 'V'}, {'species': [{'element': 'V', 'occu': 1}], 'abc': [0.75273769, 0.75273769, 0.75273769], 'xyz': [15.572704873872924, -1.0460375124370102e-16, 2.8464829417547297], 'properties': {'magmom': 0.0, 'charge': 11.608, 'forces': [-0.00715195, 0.0, -0.00130728]}, 'label': 'V'}, {'species': [{'element': 'V', 'occu': 1}], 'abc': [0.62409637, 0.62409637, 0.62409637], 'xyz': [12.91136170272728, 1.811958907799748e-17, 2.360024872962118], 'properties': {'magmom': -0.0, 'charge': 11.65, 'forces': [-0.00172827, 0.0, -0.0003159]}, 'label': 'V'}, {'species': [{'element': 'V', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [10.344044865, 0.0, 1.890753565], 'properties': {'magmom': -0.0, 'charge': 11.613, 'forces': [-0.0, -0.0, -0.0]}, 'label': 'V'}, {'species': [{'element': 'V', 'occu': 1}], 'abc': [0.37590363, 0.37590363, 0.37590363], 'xyz': [7.7767280272727195, -2.5687005216163075e-17, 1.4214822570378818], 'properties': {'magmom': -0.0, 'charge': 11.65, 'forces': [0.00172827, 0.0, 0.0003159]}, 'label': 'V'}, {'species': [{'element': 'V', 'occu': 1}], 'abc': [0.24726231, 0.24726231, 0.24726231], 'xyz': [5.1153848561270765, 5.2876308081525994e-17, 0.9350241882452703], 'properties': {'magmom': 0.0, 'charge': 11.608, 'forces': [0.00715195, 0.0, 0.00130728]}, 'label': 'V'}, {'species': [{'element': 'V', 'occu': 1}], 'abc': [0.12612844, 0.12612844, 0.12612844], 'xyz': [2.6093564842249215, -1.1443732133216127e-18, 0.47695559515577723], 'properties': {'magmom': 0.0, 'charge': 11.648, 'forces': [0.00240492, 0.0, 0.00043959]}, 'label': 'V'}, {'species': [{'element': 'W', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.0, 'charge': 10.233, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'W'}]}
| 5
|
0
| -0.441746
|
agm007682161
|
CeTa(H3Ru)2
|
['Ce', 'Ta', 'H', 'Ru']
| 166
| 0.0025
| 0
| 10
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.36451124, -0.29770829, 1.16004284], [-2.25384132, 3.86989466, 0.6491358], [0.71407142, -0.58822183, 5.98400869]], 'pbc': [True, True, True], 'a': 4.525846658986175, 'b': 4.525180953517494, 'c': 6.055102221775027, 'alpha': 90.00277257515094, 'beta': 68.07325607134446, 'gamma': 119.98660317542581, 'volume': 96.91672916701955}, 'properties': {}, 'sites': [{'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.0, 0.5, 0.5], 'xyz': [-0.7698849499999999, 1.6408364149999999, 3.3165722449999997], 'properties': {'magmom': 0.802, 'charge': 9.215, 'forces': [0.0, -0.0, 0.0]}, 'label': 'Ce'}, {'species': [{'element': 'Ta', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.039, 'charge': 8.786, 'forces': [0.0, -0.0, 0.0]}, 'label': 'Ta'}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.64520663, 0.04937126, 0.30582894], 'xyz': [2.923120308411953, -0.18091704583625126, 2.6105990184226258], 'properties': {'magmom': -0.001, 'charge': 0.573, 'forces': [-0.0003047, 0.00163332, -0.00746151]}, 'label': 'H'}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.35469562, 0.40398351, 0.69432556], 'xyz': [1.1333563314036308, 1.049360350057392, 4.828552458040135], 'properties': {'magmom': -0.001, 'charge': 0.573, 'forces': [-0.0004042, 0.00164975, 0.00583747]}, 'label': 'H'}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.90116643, 0.95051931, 0.6940463], 'xyz': [2.2864299434965294, 3.001871700424451, 5.815586867944506], 'properties': {'magmom': -0.001, 'charge': 0.573, 'forces': [-0.00411733, -0.00338043, 0.01034052]}, 'label': 'H'}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.35479337, 0.95062874, 0.69417106], 'xyz': [-0.09837896841195268, 3.164881585836251, 5.182588311577374], 'properties': {'magmom': -0.001, 'charge': 0.573, 'forces': [0.0003047, -0.00163332, 0.00746151]}, 'label': 'H'}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.64530438, 0.59601649, 0.30567444], 'xyz': [1.6913850085963693, 1.9346041899426079, 2.9646348719598645], 'properties': {'magmom': -0.001, 'charge': 0.573, 'forces': [0.0004042, -0.00164975, -0.00583747]}, 'label': 'H'}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.09883357, 0.04948069, 0.3059537], 'xyz': [0.5383113965034699, -0.01790716042445087, 1.9776004620554937], 'properties': {'magmom': -0.001, 'charge': 0.573, 'forces': [0.00411733, 0.00338043, -0.01034052]}, 'label': 'H'}, {'species': [{'element': 'Ru', 'occu': 1}], 'abc': [0.57999579, 0.28999426, 0.13014249], 'xyz': [1.970728131493492, 0.8730250297279958, 1.6398394104783898], 'properties': {'magmom': 0.016, 'charge': 12.894, 'forces': [0.0057088, -0.00350593, 0.00518957]}, 'label': 'Ru'}, {'species': [{'element': 'Ru', 'occu': 1}], 'abc': [0.42000421, 0.71000574, 0.86985751], 'xyz': [0.8540132085065076, 2.1109395102720043, 6.15334791952161], 'properties': {'magmom': 0.016, 'charge': 12.894, 'forces': [-0.0057088, 0.00350593, -0.00518957]}, 'label': 'Ru'}]}
| 4
|
0.005491
| -1.321843
|
agm005672181
|
Dy2AuSe
|
['Dy', 'Au', 'Se']
| 63
| 0.034
| 0
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.26553824, 0.0, 0.0], [0.0, 3.91431447, -0.69522036], [0.0, 0.0475898, 11.6349928]], 'pbc': [True, True, True], 'a': 4.26553824, 'b': 3.9755740615677015, 'c': 11.635090126213713, 'alpha': 99.8369129841836, 'beta': 90.0, 'gamma': 90.0, 'volume': 194.40662328584708}, 'properties': {}, 'sites': [{'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.75, 0.68114762, 0.36229523], 'xyz': [3.1991536799999998, 2.683467542708715, 3.741754698934801], 'properties': {'magmom': -0.0, 'charge': 7.892, 'forces': [0.0, -0.00039644, -0.00223209]}, 'label': 'Dy'}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.25, 0.31885238, 0.63770477], 'xyz': [1.06638456, 1.2784367272912847, 7.198017741065199], 'properties': {'magmom': -0.0, 'charge': 7.892, 'forces': [0.0, 0.00039644, 0.00223209]}, 'label': 'Dy'}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.75, 0.9332168, 0.8664346], 'xyz': [3.1991536799999998, 3.694137473214176, 9.432169013016832], 'properties': {'magmom': 0.0, 'charge': 7.994, 'forces': [0.0, 2.721e-05, 0.00015319]}, 'label': 'Dy'}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.25, 0.0667832, 0.1335654], 'xyz': [1.06638456, 0.267766796785824, 1.507603426983168], 'properties': {'magmom': 0.0, 'charge': 7.994, 'forces': [0.0, -2.721e-05, -0.00015319]}, 'label': 'Dy'}, {'species': [{'element': 'Au', 'occu': 1}], 'abc': [0.25, 0.4540346, 0.90806919], 'xyz': [1.06638456, 1.820449035798924, 10.249724389487374], 'properties': {'magmom': 0.0, 'charge': 9.74, 'forces': [0.0, 0.00062331, 0.00350942]}, 'label': 'Au'}, {'species': [{'element': 'Au', 'occu': 1}], 'abc': [0.75, 0.5459654, 0.09193081], 'xyz': [3.1991536799999998, 2.141455234201076, 0.6900480505126239], 'properties': {'magmom': 0.0, 'charge': 9.74, 'forces': [-0.0, -0.00062331, -0.00350942]}, 'label': 'Au'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.25, 0.19289105, 0.3857821], 'xyz': [1.06638456, 0.7733955211310735, 4.354470170647102], 'properties': {'magmom': 0.0, 'charge': 3.934, 'forces': [0.0, -0.0007029, -0.00395755]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.75, 0.80710895, 0.6142179], 'xyz': [3.1991536799999998, 3.1885087488689265, 6.585302269352897], 'properties': {'magmom': 0.0, 'charge': 3.934, 'forces': [0.0, 0.0007029, 0.00395755]}, 'label': 'Se'}]}
| 4
|
0.07781
| -1.15314
|
agm005757413
|
Ca2TeAu
|
['Ca', 'Te', 'Au']
| 63
| 0.0967
| 0
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.53692501, 0.0, 0.0], [0.0, 4.26970107, -0.75834036], [0.0, -0.03306919, 12.21288414]], 'pbc': [True, True, True], 'a': 4.53692501, 'b': 4.336522492592892, 'c': 12.212928911133103, 'alpha': 100.22640415503392, 'beta': 90.0, 'gamma': 90.0, 'volume': 236.4658326155389}, 'properties': {}, 'sites': [{'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.75, 0.67552746, 0.35105493], 'xyz': [3.4026937575, 2.8726912165957756, 3.7751134496595244], 'properties': {'magmom': -0.0, 'charge': 8.105, 'forces': [0.0, 0.00020826, 0.00117258]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.25, 0.32447254, 0.64894507], 'xyz': [1.1342312525, 1.3639406634042244, 7.679430330340476], 'properties': {'magmom': -0.0, 'charge': 8.105, 'forces': [-0.0, -0.00020826, -0.00117258]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.75, 0.9391803, 0.8783596], 'xyz': [3.4026937575, 3.980972491332197, 10.015085701249836], 'properties': {'magmom': 0.0, 'charge': 8.102, 'forces': [-0.0, 0.00031115, 0.00175186]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.25, 0.0608197, 0.1216404], 'xyz': [1.1342312525, 0.25565938866780297, 1.4394580787501638], 'properties': {'magmom': 0.0, 'charge': 8.102, 'forces': [0.0, -0.00031115, -0.00175186]}, 'label': 'Ca'}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.25, 0.18942353, 0.37884805], 'xyz': [1.1342312525, 0.7962536505775977, 4.483179833382256], 'properties': {'magmom': -0.0, 'charge': 3.507, 'forces': [-0.0, 4.101e-05, 0.00023088]}, 'label': 'Te'}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.75, 0.81057647, 0.62115195], 'xyz': [3.4026937575, 3.440378229422403, 6.9713639466177435], 'properties': {'magmom': -0.0, 'charge': 3.507, 'forces': [0.0, -4.101e-05, -0.00023088]}, 'label': 'Te'}, {'species': [{'element': 'Au', 'occu': 1}], 'abc': [0.25, 0.46187524, 0.92375048], 'xyz': [1.1342312525, 1.9415215262987957, 10.931398950732701], 'properties': {'magmom': 0.0, 'charge': 9.656, 'forces': [0.0, 0.00011248, 0.0006333]}, 'label': 'Au'}, {'species': [{'element': 'Au', 'occu': 1}], 'abc': [0.75, 0.53812476, 0.07624952], 'xyz': [3.4026937575, 2.2951103537012045, 0.5231448292672992], 'properties': {'magmom': 0.0, 'charge': 9.656, 'forces': [-0.0, -0.00011248, -0.0006333]}, 'label': 'Au'}]}
| 4
|
0.004422
| -1.439293
|
agm009406353
|
Nd8Sb5Se3
|
['Nd', 'Sb', 'Se']
| 166
| 0
| 0
| 16
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[7.65064354, -4.42867489, 0.0044461], [7.65064354, 4.42867489, 0.0044461], [5.0828467, 0.0, 7.23257886]], 'pbc': [True, True, True], 'a': 8.83999590640547, 'b': 8.83999590640547, 'c': 8.83999590168569, 'alpha': 60.12992078379172, 'beta': 60.12992078379172, 'gamma': 60.12992078140884, 'volume': 489.9113881776623}, 'properties': {}, 'sites': [{'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.24986141, 0.24986141, 0.75604163], 'xyz': [7.666044868731704, 4.038230269676859e-17, 5.470352528047944], 'properties': {'magmom': -0.0, 'charge': 8.765, 'forces': [0.00114792, 0.0, -0.00233766]}, 'label': 'Nd'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.75604163, 0.24986141, 0.24986141], 'xyz': [8.96581283811821, -2.241707630128676, 1.8116146974019367], 'properties': {'magmom': -0.0, 'charge': 8.765, 'forces': [-0.00015112, 0.00224047, 0.00131905]}, 'label': 'Nd'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.24986141, 0.75604163, 0.24986141], 'xyz': [8.96581283811821, 2.241707630128676, 1.8116146974019367], 'properties': {'magmom': -0.0, 'charge': 8.765, 'forces': [-0.00015112, -0.00224047, 0.00131905]}, 'label': 'Nd'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.75262753, 0.75262753, 0.75262753], 'xyz': [15.341660258030963, -8.754238117857654e-17, 5.450130477454282], 'properties': {'magmom': -0.0, 'charge': 8.733, 'forces': [-0.00476438, 0.0, -0.00169255]}, 'label': 'Nd'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.75013859, 0.75013859, 0.24395837], 'xyz': [12.718088911268298, -1.658606604893578e-17, 1.7711185319520564], 'properties': {'magmom': -0.0, 'charge': 8.765, 'forces': [-0.00114792, 0.0, 0.00233766]}, 'label': 'Nd'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.24395837, 0.75013859, 0.75013859], 'xyz': [11.418320941881792, 2.241707630128676, 5.429856362598064], 'properties': {'magmom': -0.0, 'charge': 8.765, 'forces': [0.00015112, -0.00224047, -0.00131905]}, 'label': 'Nd'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.75013859, 0.24395837, 0.75013859], 'xyz': [11.418320941881792, -2.241707630128676, 5.429856362598064], 'properties': {'magmom': -0.0, 'charge': 8.765, 'forces': [0.00015112, 0.00224047, -0.00131905]}, 'label': 'Nd'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.24737247, 0.24737247, 0.24737247], 'xyz': [5.042473521969036, -1.1070598709862196e-16, 1.7913405825457183], 'properties': {'magmom': -0.0, 'charge': 8.733, 'forces': [0.00476438, 0.0, 0.00169255]}, 'label': 'Nd'}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.0, 0.5, 0.5], 'xyz': [6.36674512, 2.214337445, 3.61851248], 'properties': {'magmom': 0.0, 'charge': 2.561, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Sb'}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [7.65064354, 0.0, 0.0044461], 'properties': {'magmom': 0.0, 'charge': 2.561, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Sb'}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.0, 'charge': 2.581, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Sb'}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.5, 0.0, 0.5], 'xyz': [6.36674512, -2.214337445, 3.61851248], 'properties': {'magmom': 0.0, 'charge': 2.561, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Sb'}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [10.19206689, 0.0, 3.62073553], 'properties': {'magmom': 0.0, 'charge': 2.579, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Sb'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.0, 0.5, 0.0], 'xyz': [3.82532177, 2.214337445, 0.00222305], 'properties': {'magmom': 0.0, 'charge': 3.874, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [2.54142335, 0.0, 3.61628943], 'properties': {'magmom': 0.0, 'charge': 3.874, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [3.82532177, -2.214337445, 0.00222305], 'properties': {'magmom': 0.0, 'charge': 3.874, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Se'}]}
| 6
|
0.079321
| -0.95155
|
agm002232947
|
ThCuP
|
['P', 'Cu', 'Th']
| 187
| 0.2088
| 0
| 3
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.18033954, 0.0, 0.0], [0.0, 3.98313933, 0.0], [0.0, 1.99156966, 3.44949985]], 'pbc': [True, True, True], 'a': 4.18033954, 'b': 3.98313933, 'c': 3.9831393304506104, 'alpha': 60.0000000867917, 'beta': 90.0, 'gamma': 90.0, 'volume': 57.43719024407349}, 'properties': {}, 'sites': [{'species': [{'element': 'P', 'occu': 1}], 'abc': [0.5, 0.66666667, 0.66666667], 'xyz': [2.09016977, 3.9831393465823632, 2.2996665781649996], 'properties': {'magmom': -0.0, 'charge': 2.488, 'forces': [0.0, -0.0, -0.0]}, 'label': 'P'}, {'species': [{'element': 'Cu', 'occu': 1}], 'abc': [0.5, 0.33333333, 0.33333333], 'xyz': [2.09016977, 1.9915696434176366, 1.1498332718350004], 'properties': {'magmom': -0.0, 'charge': 15.412, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Cu'}, {'species': [{'element': 'Th', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 9.32, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Th'}]}
| 3
|
0.002727
| -1.142727
|
agm037000892
|
La2Ce3SmSb6
|
['La', 'Ce', 'Sm', 'Sb']
| 12
| 0.0007
| 0
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[2.26945921, 9.89665004, 0.04205955], [-2.26945921, 9.89665004, 0.04205955], [0.0, 2.05640847, 8.84734112]], 'pbc': [True, True, True], 'a': 10.153614928971457, 'b': 10.153614928971457, 'c': 9.083185602481686, 'alpha': 77.01461864742582, 'beta': 77.01461864742582, 'gamma': 25.83083895578801, 'volume': 397.0307558859811}, 'properties': {}, 'sites': [{'species': [{'element': 'La', 'occu': 1}], 'abc': [0.16575341, 0.16575341, 0.16777498], 'xyz': [2.4889521556309546e-17, 3.6258208733393533, 1.4983055071323084], 'properties': {'magmom': 0.002, 'charge': 8.481, 'forces': [0.0, -0.01006784, -0.00378516]}, 'label': 'La'}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.83424659, 0.83424659, 0.83222502], 'xyz': [8.613278090620611e-17, 18.223887676660645, 7.433154712867691], 'properties': {'magmom': 0.002, 'charge': 8.481, 'forces': [0.0, 0.01006784, 0.00378516]}, 'label': 'La'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [0.0, 9.89665004, 0.04205955], 'properties': {'magmom': 0.768, 'charge': 9.221, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Ce'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.16724283, 0.16724283, 0.66586225], 'xyz': [-1.420689522173717e-17, 4.679572291171684, 5.905178781021773], 'properties': {'magmom': 0.741, 'charge': 9.227, 'forces': [0.0, -0.0034041, 0.00645723]}, 'label': 'Ce'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.83275717, 0.83275717, 0.33413775], 'xyz': [1.1027120672728757e-16, 17.170136258828318, 3.026281438978227], 'properties': {'magmom': 0.741, 'charge': 9.227, 'forces': [0.0, 0.0034041, -0.00645723]}, 'label': 'Ce'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [0.0, 10.924854275000001, 4.46573011], 'properties': {'magmom': 0.004, 'charge': 8.882, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Sm'}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.66620417, 0.66620417, 0.42223776], 'xyz': [-1.4647762986047042e-17, 14.054672357375162, 3.7917219916613383], 'properties': {'magmom': -0.016, 'charge': 2.546, 'forces': [0.0, -0.00632883, -0.00275363]}, 'label': 'Sb'}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.33482966, 0.33482966, 0.0879705], 'xyz': [-5.116270773850005e-17, 6.808287217374508, 0.8064705916494659], 'properties': {'magmom': -0.016, 'charge': 2.548, 'forces': [0.0, 0.0048275, -0.00372334]}, 'label': 'Sb'}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.33379583, 0.33379583, 0.57776224], 'xyz': [1.4647762986047042e-17, 7.79503619262484, 5.139738228338661], 'properties': {'magmom': -0.016, 'charge': 2.546, 'forces': [0.0, 0.00632883, 0.00275363]}, 'label': 'Sb'}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.00231471, 0.00231471, 0.74833825], 'xyz': [-1.1483711149871122e-19, 1.5847048653531544, 6.620998482215801], 'properties': {'magmom': -0.017, 'charge': 2.537, 'forces': [0.0, 0.00231995, 0.00479667]}, 'label': 'Sb'}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.99768529, 0.99768529, 0.25166175], 'xyz': [6.467865304568363e-17, 20.265003684646846, 2.310461737784199], 'properties': {'magmom': -0.017, 'charge': 2.537, 'forces': [0.0, -0.00231995, -0.00479667]}, 'label': 'Sb'}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.66517034, 0.66517034, 0.9120295], 'xyz': [6.61206986954653e-17, 15.041421332625493, 8.124989628350534], 'properties': {'magmom': -0.016, 'charge': 2.548, 'forces': [0.0, -0.0048275, 0.00372334]}, 'label': 'Sb'}]}
| 7
|
0.098075
| -1.869762
|
agm011122604
|
Ba3ZnNi2O7
|
['Ba', 'Zn', 'Ni', 'O']
| 47
| 0.0015
| 0
| 13
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.97297208, 0.0, 0.0], [0.0, 4.05842678, 0.0], [0.0, 0.0, 12.35574195]], 'pbc': [True, True, True], 'a': 3.97297208, 'b': 4.05842678, 'c': 12.35574195, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 199.2241844232656}, 'properties': {}, 'sites': [{'species': [{'element': 'Ba', 'occu': 1}], 'abc': [0.5, 0.0, 0.18072165], 'xyz': [1.98648604, 0.0, 2.232950072178218], 'properties': {'magmom': 0.006, 'charge': 7.934, 'forces': [0.0, 0.0, 0.00143008]}, 'label': 'Ba'}, {'species': [{'element': 'Ba', 'occu': 1}], 'abc': [0.5, 0.0, 0.81927835], 'xyz': [1.98648604, 0.0, 10.122791877821783], 'properties': {'magmom': 0.006, 'charge': 7.934, 'forces': [0.0, 0.0, -0.00143008]}, 'label': 'Ba'}, {'species': [{'element': 'Ba', 'occu': 1}], 'abc': [0.5, 0.0, 0.5], 'xyz': [1.98648604, 0.0, 6.177870975], 'properties': {'magmom': 0.008, 'charge': 7.967, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Ba'}, {'species': [{'element': 'Zn', 'occu': 1}], 'abc': [0.0, 0.5, 0.0], 'xyz': [0.0, 2.02921339, 0.0], 'properties': {'magmom': -0.049, 'charge': 10.789, 'forces': [-0.0, 0.0, 0.0]}, 'label': 'Zn'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.0, 0.5, 0.31934735], 'xyz': [0.0, 2.02921339, 3.9457734490163325], 'properties': {'magmom': 1.614, 'charge': 14.295, 'forces': [0.0, 0.0, -0.00509614]}, 'label': 'Ni'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.0, 0.5, 0.68065265], 'xyz': [0.0, 2.02921339, 8.409968500983668], 'properties': {'magmom': 1.614, 'charge': 14.295, 'forces': [-0.0, 0.0, 0.00509614]}, 'label': 'Ni'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.5, 0.5, 0.34552964], 'xyz': [1.98648604, 2.02921339, 4.269275067916398], 'properties': {'magmom': -0.162, 'charge': 4.944, 'forces': [-0.0, 0.0, -0.0020513]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.5, 0.5, 0.65447036], 'xyz': [1.98648604, 2.02921339, 8.086466882083602], 'properties': {'magmom': -0.162, 'charge': 4.944, 'forces': [-0.0, 0.0, 0.0020513]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.0, 0.5, 0.15590712], 'xyz': [0.0, 2.02921339, 1.9263481428876843], 'properties': {'magmom': -0.118, 'charge': 4.962, 'forces': [-0.0, 0.0, -0.00118889]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.0, 0.5, 0.84409288], 'xyz': [0.0, 2.02921339, 10.429393807112318], 'properties': {'magmom': -0.118, 'charge': 4.962, 'forces': [-0.0, 0.0, 0.00118889]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.0, 0.0, 0.3451788], 'xyz': [0.0, 0.0, 4.26494017941066], 'properties': {'magmom': -0.169, 'charge': 4.939, 'forces': [0.0, 0.0, -0.001159]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.0, 0.0, 0.6548212], 'xyz': [0.0, 0.0, 8.09080177058934], 'properties': {'magmom': -0.169, 'charge': 4.939, 'forces': [0.0, 0.0, 0.001159]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': -0.242, 'charge': 4.91, 'forces': [0.0, 0.0, 0.0]}, 'label': 'O'}]}
| 8
|
0.057792
| -0.382206
|
agm009587644
|
Sr3Tl3Ge2
|
['Sr', 'Tl', 'Ge']
| 63
| 0
| 0
| 16
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[2.31128345, -6.14726005, -0.0], [2.31128345, 6.14726005, 0.0], [0.0, 0.0, 17.1964545]], 'pbc': [True, True, True], 'a': 6.567407198321869, 'b': 6.567407198321869, 'c': 17.1964545, 'alpha': 90.0, 'beta': 90.0, 'gamma': 138.7888887103387, 'volume': 488.65652896813157}, 'properties': {}, 'sites': [{'species': [{'element': 'Sr', 'occu': 1}], 'abc': [0.5586118, 0.4413882, 0.89261257], 'xyz': [2.31128345, -0.7206039531971797, 15.349771446133067], 'properties': {'magmom': -0.0, 'charge': 7.977, 'forces': [-0.0, -0.0041052, 0.00195215]}, 'label': 'Sr'}, {'species': [{'element': 'Sr', 'occu': 1}], 'abc': [0.4413882, 0.5586118, 0.39261257], 'xyz': [2.31128345, 0.7206039531971797, 6.751544196133065], 'properties': {'magmom': -0.0, 'charge': 7.977, 'forces': [0.0, 0.0041052, 0.00195215]}, 'label': 'Sr'}, {'species': [{'element': 'Sr', 'occu': 1}], 'abc': [0.5586118, 0.4413882, 0.60738743], 'xyz': [2.31128345, -0.7206039531971797, 10.444910303866935], 'properties': {'magmom': -0.0, 'charge': 7.977, 'forces': [-0.0, -0.0041052, -0.00195215]}, 'label': 'Sr'}, {'species': [{'element': 'Sr', 'occu': 1}], 'abc': [0.4413882, 0.5586118, 0.10738743], 'xyz': [2.31128345, 0.7206039531971797, 1.8466830538669352], 'properties': {'magmom': -0.0, 'charge': 7.977, 'forces': [0.0, 0.0041052, -0.00195215]}, 'label': 'Sr'}, {'species': [{'element': 'Sr', 'occu': 1}], 'abc': [0.83111566, 0.16888434, 0.75], 'xyz': [2.31128345, -4.070908137294767, 12.897340875000001], 'properties': {'magmom': 0.0, 'charge': 7.998, 'forces': [-0.0, -0.0035932, -0.0]}, 'label': 'Sr'}, {'species': [{'element': 'Sr', 'occu': 1}], 'abc': [0.16888434, 0.83111566, 0.25], 'xyz': [2.31128345, 4.070908137294766, 4.299113625], 'properties': {'magmom': 0.0, 'charge': 7.998, 'forces': [0.0, 0.0035932, 0.0]}, 'label': 'Sr'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.85384802, 0.14615198, 0.9639213], 'xyz': [2.31128345, -4.350391594235202, 16.57602877703085], 'properties': {'magmom': -0.0, 'charge': 11.261, 'forces': [0.0, 0.001779, -0.00153405]}, 'label': 'Tl'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.14615198, 0.85384802, 0.4639213], 'xyz': [2.31128345, 4.3503915942352025, 7.97780152703085], 'properties': {'magmom': -0.0, 'charge': 11.261, 'forces': [-0.0, -0.001779, -0.00153405]}, 'label': 'Tl'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.85384802, 0.14615198, 0.5360787], 'xyz': [2.31128345, -4.350391594235202, 9.218652972969151], 'properties': {'magmom': -0.0, 'charge': 11.261, 'forces': [0.0, 0.001779, 0.00153405]}, 'label': 'Tl'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.14615198, 0.85384802, 0.0360787], 'xyz': [2.31128345, 4.3503915942352025, 0.62042572296915], 'properties': {'magmom': -0.0, 'charge': 11.261, 'forces': [-0.0, -0.001779, 0.00153405]}, 'label': 'Tl'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.10541704, 0.89458296, 0.75], 'xyz': [2.31128345, 4.851208132837496, 12.897340875000001], 'properties': {'magmom': -0.0, 'charge': 11.313, 'forces': [-0.0, -0.00041822, -0.0]}, 'label': 'Tl'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.89458296, 0.10541704, 0.25], 'xyz': [2.31128345, -4.851208132837496, 4.299113625], 'properties': {'magmom': -0.0, 'charge': 11.313, 'forces': [0.0, 0.00041822, 0.0]}, 'label': 'Tl'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.73501034, 0.26498966, 0.37770226], 'xyz': [2.31128345, -2.8893393488378334, 6.495139728637171], 'properties': {'magmom': -0.0, 'charge': 12.24, 'forces': [-0.0, -0.00056967, 4.821e-05]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.26498966, 0.73501034, 0.87770226], 'xyz': [2.31128345, 2.889339348837834, 15.093366978637171], 'properties': {'magmom': -0.0, 'charge': 12.24, 'forces': [0.0, 0.00056967, 4.821e-05]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.73501034, 0.26498966, 0.12229774], 'xyz': [2.31128345, -2.8893393488378334, 2.10308752136283], 'properties': {'magmom': -0.0, 'charge': 12.24, 'forces': [-0.0, -0.00056967, -4.821e-05]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.26498966, 0.73501034, 0.62229774], 'xyz': [2.31128345, 2.889339348837834, 10.701314771362831], 'properties': {'magmom': -0.0, 'charge': 12.24, 'forces': [0.0, 0.00056967, -4.821e-05]}, 'label': 'Ge'}]}
| 5
|
0.086653
| -0.579555
|
agm004800863
|
CaZn2GaPd4
|
['Ca', 'Zn', 'Ga', 'Pd']
| 166
| 0
| 0
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.4448264, -0.0, 0.0], [2.2224132, 3.84933257, 0.0], [2.2224132, 1.28311086, 7.72484212]], 'pbc': [True, True, True], 'a': 4.4448264, 'b': 4.444826393234841, 'c': 8.139943469675345, 'alpha': 74.1556108502317, 'beta': 74.15561086310365, 'gamma': 59.999999949651645, 'volume': 132.16907483698907}, 'properties': {}, 'sites': [{'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 8.217, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Ca'}, {'species': [{'element': 'Zn', 'occu': 1}], 'abc': [0.75111328, 0.75111328, 0.74666015], 'xyz': [6.667239577775868, 3.8493325596577583, 5.767831776045518], 'properties': {'magmom': -0.0, 'charge': 10.747, 'forces': [0.0, 0.0, -0.00766617]}, 'label': 'Zn'}, {'species': [{'element': 'Zn', 'occu': 1}], 'abc': [0.24888672, 0.24888672, 0.25333985], 'xyz': [2.222413222224132, 1.2831108703422414, 1.9570103439544817], 'properties': {'magmom': -0.0, 'charge': 10.747, 'forces': [-0.0, -0.0, 0.00766617]}, 'label': 'Zn'}, {'species': [{'element': 'Ga', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [4.4448264, 2.566221715, 3.86242106], 'properties': {'magmom': 0.0, 'charge': 11.706, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Ga'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.39360758, 0.39360758, 0.81917727], 'xyz': [4.444826422224132, 2.566221728895033, 6.328015079042612], 'properties': {'magmom': -0.0, 'charge': 8.654, 'forces': [-0.0, -0.0, 0.0044872]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.86901178, 0.86901178, 0.39296466], 'xyz': [6.6672396, 3.849332571309882, 3.0355899572394796], 'properties': {'magmom': -0.0, 'charge': 8.584, 'forces': [-0.0, -0.0, 0.00522558]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.13098822, 0.13098822, 0.60703534], 'xyz': [2.2224132, 1.2831108586901179, 4.689252162760521], 'properties': {'magmom': -0.0, 'charge': 8.584, 'forces': [0.0, 0.0, -0.00522558]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.60639242, 0.60639242, 0.18082273], 'xyz': [4.444826377775868, 2.5662217011049675, 1.3968270409573875], 'properties': {'magmom': -0.0, 'charge': 8.654, 'forces': [0.0, 0.0, -0.0044872]}, 'label': 'Pd'}]}
| 5
|
0.052326
| -1.709141
|
agm004860286
|
Li2TmCrS4
|
['Li', 'Tm', 'Cr', 'S']
| 10
| 0.8886
| 0.7915
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.69828665, -1.97e-06, -1.63e-06], [3.86e-05, 6.45416654, -0.17610563], [3.384e-05, 2.225333, 5.91648998]], 'pbc': [True, True, True], 'a': 3.698286650000884, 'b': 6.456568664582081, 'c': 6.321151844836077, 'alpha': 70.95048277755342, 'beta': 89.99972765035744, 'gamma': 89.99968728259735, 'volume': 142.6721522789936}, 'properties': {}, 'sites': [{'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.0, 1e-06, 0.999999], 'xyz': [3.384000476e-05, 2.22533722883354, 5.9164838874043895], 'properties': {'magmom': -0.006, 'charge': 2.145, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'Li'}, {'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.5, 1e-06, 0.499999], 'xyz': [1.84916024500476, 1.11266974383354, 2.95823808240439], 'properties': {'magmom': 0.007, 'charge': 2.215, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'Li'}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.499999, 0.5000015, 0.9999995], 'xyz': [1.8491927667543302, 5.45242385358528, 5.828433127598195], 'properties': {'magmom': 0.028, 'charge': 8.626, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'Tm'}, {'species': [{'element': 'Cr', 'occu': 1}], 'abc': [5e-07, 0.499994, 0.5000045], 'xyz': [3.8069064005e-05, 4.339721058998275, 2.8702198558378744], 'properties': {'magmom': 2.899, 'charge': 10.469, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Cr'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [3e-06, 0.74496178, 0.73192832], 'xyz': [6.46188390068e-05, 6.436891638179492, 4.199254607760522], 'properties': {'magmom': -0.018, 'charge': 3.791, 'forces': [-3e-08, -0.00464896, -0.00094011]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.999996, 0.25503972, 0.26807018], 'xyz': [3.6982907728814833, 2.242612275072789, 1.5411189733476927], 'properties': {'magmom': -0.018, 'charge': 3.791, 'forces': [3e-08, 0.00464896, 0.00094011]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.500002, 0.72962777, 0.28138944], 'xyz': [1.8491884074238714, 5.3353233614683955, 1.536345429133206], 'properties': {'magmom': -0.048, 'charge': 3.759, 'forces': [-1e-08, -0.00446908, 0.00355379]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.499997, 0.27037323, 0.71860956], 'xyz': [1.8491669842942384, 3.3441784373671144, 4.204031198272814], 'properties': {'magmom': -0.048, 'charge': 3.759, 'forces': [1e-08, 0.00446908, -0.00355379]}, 'label': 'S'}]}
| 6
|
0.04233
| -0.121068
|
agm005895596
|
Ce12In3Ag
|
['Ce', 'In', 'Ag']
| 123
| 0
| 0
| 16
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.81667857, 0.0, 0.0], [0.0, 4.81667857, 0.0], [0.0, 0.0, 19.05876732]], 'pbc': [True, True, True], 'a': 4.81667857, 'b': 4.81667857, 'c': 19.05876732, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 442.17088137428823}, 'properties': {}, 'sites': [{'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [2.408339285, 2.408339285, 0.0], 'properties': {'magmom': 0.854, 'charge': 9.397, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Ce'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.5, 0.5, 0.2453795], 'xyz': [2.408339285, 2.408339285, 4.676630795597941], 'properties': {'magmom': 0.737, 'charge': 9.364, 'forces': [-0.0, 0.0, 0.01025612]}, 'label': 'Ce'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [2.408339285, 2.408339285, 9.52938366], 'properties': {'magmom': 0.788, 'charge': 9.363, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Ce'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.5, 0.5, 0.7546205], 'xyz': [2.408339285, 2.408339285, 14.382136524402062], 'properties': {'magmom': 0.737, 'charge': 9.364, 'forces': [-0.0, -0.0, -0.01025612]}, 'label': 'Ce'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.5, 0.0, 0.12107741], 'xyz': [2.408339285, 0.0, 2.3075861848982413], 'properties': {'magmom': 0.773, 'charge': 9.371, 'forces': [-0.0, 0.0, 0.00385043]}, 'label': 'Ce'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.5, 0.0, 0.37342469], 'xyz': [2.408339285, 0.0, 7.117014278253131], 'properties': {'magmom': 0.788, 'charge': 9.361, 'forces': [-0.0, 0.0, 0.00276695]}, 'label': 'Ce'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.5, 0.0, 0.62657531], 'xyz': [2.408339285, 0.0, 11.94175304174687], 'properties': {'magmom': 0.788, 'charge': 9.361, 'forces': [-0.0, -0.0, -0.00276695]}, 'label': 'Ce'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.5, 0.0, 0.87892259], 'xyz': [2.408339285, 0.0, 16.75118113510176], 'properties': {'magmom': 0.773, 'charge': 9.371, 'forces': [-0.0, -0.0, -0.00385043]}, 'label': 'Ce'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.0, 0.5, 0.12107741], 'xyz': [0.0, 2.408339285, 2.3075861848982413], 'properties': {'magmom': 0.773, 'charge': 9.371, 'forces': [-0.0, -0.0, 0.00385043]}, 'label': 'Ce'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.0, 0.5, 0.37342469], 'xyz': [0.0, 2.408339285, 7.117014278253131], 'properties': {'magmom': 0.788, 'charge': 9.361, 'forces': [-0.0, -0.0, 0.00276695]}, 'label': 'Ce'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.0, 0.5, 0.62657531], 'xyz': [0.0, 2.408339285, 11.94175304174687], 'properties': {'magmom': 0.788, 'charge': 9.361, 'forces': [0.0, -0.0, -0.00276695]}, 'label': 'Ce'}, {'species': [{'element': 'Ce', 'occu': 1}], 'abc': [0.0, 0.5, 0.87892259], 'xyz': [0.0, 2.408339285, 16.75118113510176], 'properties': {'magmom': 0.773, 'charge': 9.371, 'forces': [0.0, -0.0, -0.00385043]}, 'label': 'Ce'}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.0, 0.0, 0.24659658], 'xyz': [0.0, 0.0, 4.699826840127766], 'properties': {'magmom': -0.02, 'charge': 11.519, 'forces': [-0.0, 0.0, -0.0035777]}, 'label': 'In'}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [0.0, 0.0, 9.52938366], 'properties': {'magmom': -0.017, 'charge': 11.518, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'In'}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.0, 0.0, 0.75340342], 'xyz': [0.0, 0.0, 14.358940479872237], 'properties': {'magmom': -0.02, 'charge': 11.519, 'forces': [0.0, 0.0, 0.0035777]}, 'label': 'In'}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.024, 'charge': 9.53, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Ag'}]}
| 8
|
0.009042
| -2.323913
|
agm004730299
|
Sm3Dy(HoS2)4
|
['Sm', 'Dy', 'Ho', 'S']
| 166
| 0.0001
| 0
| 16
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[7.84892697, -0.0, 0.0], [-0.0, 7.8917661, 0.02583105], [-3.92446349, -3.91994991, 5.55252558]], 'pbc': [True, True, True], 'a': 7.84892697, 'b': 7.891808374526925, 'c': 7.848436869708918, 'alpha': 119.8108186827913, 'beta': 120.0020657472233, 'gamma': 90.0, 'volume': 344.72871507251733}, 'properties': {}, 'sites': [{'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [3.924463485, 3.94588305, 0.012915525], 'properties': {'magmom': 0.0, 'charge': 9.067, 'forces': [0.0, -0.0, -0.0]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [1.96223174, 1.9859080949999999, 2.789178315], 'properties': {'magmom': 0.0, 'charge': 9.067, 'forces': [0.0, -0.0, -0.0]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.0, 0.5, 0.5], 'xyz': [-1.962231745, 1.9859080949999999, 2.789178315], 'properties': {'magmom': 0.0, 'charge': 9.067, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Sm'}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.0, 0.5, 0.0], 'xyz': [0.0, 3.94588305, 0.012915525], 'properties': {'magmom': -0.0, 'charge': 8.032, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Dy'}, {'species': [{'element': 'Ho', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [3.924463485, 0.0, 0.0], 'properties': {'magmom': 0.0, 'charge': 8.133, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Ho'}, {'species': [{'element': 'Ho', 'occu': 1}], 'abc': [0.5, 0.0, 0.5], 'xyz': [1.96223174, -1.959974955, 2.77626279], 'properties': {'magmom': -0.0, 'charge': 8.238, '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': 8.238, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Ho'}, {'species': [{'element': 'Ho', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [-1.962231745, -1.959974955, 2.77626279], 'properties': {'magmom': -0.0, 'charge': 8.238, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Ho'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.25086358, 0.75926336, 0.00841828], 'xyz': [1.935972686344155, 5.958929609491742, 0.0663552848549304], 'properties': {'magmom': -0.0, 'charge': 3.774, 'forces': [-2.73e-05, -0.00256769, -0.00265937]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.25085519, 0.7592591, 0.50171038], 'xyz': [-2.5085519621756774e-09, 4.025215667569444, 2.8053721784765755], 'properties': {'magmom': -0.0, 'charge': 3.774, 'forces': [0.0, -0.00282719, -0.00186371]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.24574354, 0.23725874, 0.49148707], 'xyz': [3.678719945459935e-08, -0.05421421455194993, 2.735123170790128], 'properties': {'magmom': -0.0, 'charge': 3.778, 'forces': [-0.0, 0.00225785, 0.00285704]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.7575547, 0.75926336, 0.00841828], 'xyz': [5.912954283571661, 5.958929609491742, 0.0663552848549304], 'properties': {'magmom': -0.0, 'charge': 3.774, 'forces': [2.73e-05, -0.00256769, -0.00265937]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.2424453, 0.24073664, 0.99158172], 'xyz': [-1.9884908035716617, -1.9871134194917413, 5.51200134514507], 'properties': {'magmom': -0.0, 'charge': 3.774, 'forces': [-2.73e-05, 0.00256769, 0.00265937]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.75425646, 0.76274126, 0.50851293], 'xyz': [3.9244634432128005, 4.02603040455195, 2.8432334592098725], 'properties': {'magmom': -0.0, 'charge': 3.778, 'forces': [0.0, -0.00225785, -0.00285704]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.74914481, 0.2407409, 0.49828962], 'xyz': [3.9244634825085516, -0.0533994775694443, 2.7729844515234245], 'properties': {'magmom': -0.0, 'charge': 3.774, 'forces': [-0.0, 0.00282719, 0.00186371]}, 'label': 'S'}, {'species': [{'element': 'S', 'occu': 1}], 'abc': [0.74913642, 0.24073664, 0.99158172], 'xyz': [1.9884907936558445, -1.9871134194917413, 5.51200134514507], 'properties': {'magmom': -0.0, 'charge': 3.774, 'forces': [2.73e-05, 0.00256769, 0.00265937]}, 'label': 'S'}]}
| 6
|
0.043645
| -0.012811
|
agm005939771
|
Pu2PaCu9
|
['Pu', 'Pa', 'Cu']
| 166
| 0
| 0
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.92533134, 1.1e-06, 1.46585445], [2.24453701, 4.3841698, 1.46585445], [0.05695807, 0.03482866, 8.81621447]], 'pbc': [True, True, True], 'a': 5.138834311142188, 'b': 5.138834546186185, 'c': 8.816467253857008, 'alpha': 73.05615862333394, 'beta': 73.05616027057344, 'gamma': 59.999967611997526, 'volume': 189.8698990098946}, 'properties': {}, 'sites': [{'species': [{'element': 'Pu', 'occu': 1}], 'abc': [0.85300507, 0.85300507, 0.44098479], 'xyz': [6.1410516963202895, 3.755078914762544, 6.388579042112035], 'properties': {'magmom': 5.332, 'charge': 14.349, 'forces': [7.75e-06, 4.74e-06, -2.605e-05]}, 'label': 'Pu'}, {'species': [{'element': 'Pu', 'occu': 1}], 'abc': [0.14699493, 0.14699493, 0.55901521], 'xyz': [1.0857747236797102, 0.6639206452374555, 5.359344327887966], 'properties': {'magmom': 5.332, 'charge': 14.349, 'forces': [-7.75e-06, -4.74e-06, 2.605e-05]}, 'label': 'Pu'}, {'species': [{'element': 'Pa', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.594, 'charge': 10.442, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Pa'}, {'species': [{'element': 'Cu', 'occu': 1}], 'abc': [0.66831712, 0.66831712, 0.99504764], 'xyz': [4.848421759583607, 2.96467264541317, 10.73186465083372], 'properties': {'magmom': 0.01, 'charge': 15.365, 'forces': [0.00226113, 0.00138262, -0.00759749]}, 'label': 'Cu'}, {'species': [{'element': 'Cu', 'occu': 1}], 'abc': [0.33168288, 0.33168288, 0.00495236], 'xyz': [2.3784046604163933, 1.4543269145868296, 1.016058719166281], 'properties': {'magmom': 0.01, 'charge': 15.365, 'forces': [-0.00226113, -0.00138262, 0.00759749]}, 'label': 'Cu'}, {'species': [{'element': 'Cu', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [3.61341321, 2.20949978, 5.873961685], 'properties': {'magmom': 0.042, 'charge': 15.36, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Cu'}, {'species': [{'element': 'Cu', 'occu': 1}], 'abc': [0.42118328, 0.42118328, 0.24191113], 'xyz': [3.033607459897507, 1.8549649202395377, 3.3675271752672433], 'properties': {'magmom': 0.034, 'charge': 15.35, 'forces': [0.00236902, 0.00144859, -0.02547417]}, 'label': 'Cu'}, {'species': [{'element': 'Cu', 'occu': 1}], 'abc': [0.9157233, 0.42118328, 0.24191113], 'xyz': [5.469380919287734, 1.8549654642335598, 4.092450864287332], 'properties': {'magmom': 0.034, 'charge': 15.35, 'forces': [0.01194571, 0.00144859, -0.022624]}, 'label': 'Cu'}, {'species': [{'element': 'Cu', 'occu': 1}], 'abc': [0.42118328, 0.9157233, 0.24191113], 'xyz': [4.143620837713648, 4.023112340814933, 4.092450864287332], 'properties': {'magmom': 0.034, 'charge': 15.35, 'forces': [0.00673324, 0.00997306, -0.022624]}, 'label': 'Cu'}, {'species': [{'element': 'Cu', 'occu': 1}], 'abc': [0.57881672, 0.57881672, 0.75808887], 'xyz': [4.1932189601024925, 2.564034639760462, 8.380396194732757], 'properties': {'magmom': 0.034, 'charge': 15.35, 'forces': [-0.00236902, -0.00144859, 0.02547417]}, 'label': 'Cu'}, {'species': [{'element': 'Cu', 'occu': 1}], 'abc': [0.57881672, 0.0842767, 0.75808887], 'xyz': [3.0832055822863524, 0.39588721918506614, 7.655472505712668], 'properties': {'magmom': 0.034, 'charge': 15.35, 'forces': [-0.00673324, -0.00997306, 0.022624]}, 'label': 'Cu'}, {'species': [{'element': 'Cu', 'occu': 1}], 'abc': [0.0842767, 0.57881672, 0.75808887], 'xyz': [1.757445500712266, 2.5640340957664396, 7.655472505712668], 'properties': {'magmom': 0.034, 'charge': 15.35, 'forces': [-0.01194571, -0.00144859, 0.022624]}, 'label': 'Cu'}]}
| 5
|
0.018322
| -0.800092
|
agm005202871
|
YCoSiH
|
['Y', 'Co', 'Si', 'H']
| 129
| 0
| 0
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.83856641, 0.0, 0.0], [0.0, 3.83856641, 0.0], [0.0, 0.0, 7.37692239]], 'pbc': [True, True, True], 'a': 3.83856641, 'b': 3.83856641, 'c': 7.37692239, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 108.69594225183094}, 'properties': {}, 'sites': [{'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.5, 0.0, 0.6649443], 'xyz': [1.919283205, 0.0, 4.905242494772877], 'properties': {'magmom': 0.0, 'charge': 9.13, 'forces': [0.0, 0.0, -0.01748881]}, 'label': 'Y'}, {'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.0, 0.5, 0.3350557], 'xyz': [0.0, 1.919283205, 2.471679895227123], 'properties': {'magmom': 0.0, 'charge': 9.13, 'forces': [0.0, 0.0, 0.01748881]}, 'label': 'Y'}, {'species': [{'element': 'Co', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [1.919283205, 1.919283205, 0.0], 'properties': {'magmom': 0.0, 'charge': 8.49, 'forces': [0.0, -0.0, 0.0]}, 'label': 'Co'}, {'species': [{'element': 'Co', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.0, 'charge': 8.49, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Co'}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.0, 0.5, 0.83699468], 'xyz': [0.0, 1.919283205, 6.174444795202885], 'properties': {'magmom': -0.0, 'charge': 1.704, 'forces': [0.0, 0.0, 0.00179548]}, 'label': 'Si'}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.5, 0.0, 0.16300532], 'xyz': [1.919283205, 0.0, 1.202477594797115], 'properties': {'magmom': -0.0, 'charge': 1.704, 'forces': [-0.0, 0.0, -0.00179548]}, 'label': 'Si'}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [0.0, 0.0, 3.688461195], 'properties': {'magmom': -0.0, 'charge': 0.553, 'forces': [0.0, 0.0, 0.0]}, 'label': 'H'}, {'species': [{'element': 'H', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [1.919283205, 1.919283205, 3.688461195], 'properties': {'magmom': -0.0, 'charge': 0.553, 'forces': [0.0, -0.0, 0.0]}, 'label': 'H'}]}
| 4
|
0.075741
| -0.693273
|
agm005883809
|
Th2BePd9
|
['Th', 'Be', 'Pd']
| 123
| 0
| 0
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.19660634, 0.0, 0.0], [0.0, 4.19660634, 0.0], [0.0, 0.0, 11.71556935]], 'pbc': [True, True, True], 'a': 4.19660634, 'b': 4.19660634, 'c': 11.71556935, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 206.32880552509627}, 'properties': {}, 'sites': [{'species': [{'element': 'Th', 'occu': 1}], 'abc': [0.0, 0.0, 0.31533201], 'xyz': [0.0, 0.0, 3.6942940314298935], 'properties': {'magmom': -0.0, 'charge': 9.558, 'forces': [-0.0, -0.0, -0.00367565]}, 'label': 'Th'}, {'species': [{'element': 'Th', 'occu': 1}], 'abc': [0.0, 0.0, 0.68466799], 'xyz': [0.0, 0.0, 8.021275318570106], 'properties': {'magmom': -0.0, 'charge': 9.558, 'forces': [-0.0, -0.0, 0.00367565]}, 'label': 'Th'}, {'species': [{'element': 'Be', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.0, 'charge': 2.601, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Be'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [2.09830317, 2.09830317, 0.0], 'properties': {'magmom': -0.0, 'charge': 8.62, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.5, 0.5, 0.32313424], 'xyz': [2.09830317, 2.09830317, 3.7857015980795445], 'properties': {'magmom': 0.0, 'charge': 8.62, 'forces': [-0.0, -0.0, 0.00178537]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.5, 0.5, 0.67686576], 'xyz': [2.09830317, 2.09830317, 7.929867751920456], 'properties': {'magmom': 0.0, 'charge': 8.62, 'forces': [-0.0, -0.0, -0.00178537]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.5, 0.0, 0.14283431], 'xyz': [2.09830317, 0.0, 1.6733852643643985], 'properties': {'magmom': 0.0, 'charge': 8.603, 'forces': [0.0, -0.0, 0.00305072]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.5, 0.0, 0.5], 'xyz': [2.09830317, 0.0, 5.857784675], 'properties': {'magmom': 0.0, 'charge': 8.602, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.5, 0.0, 0.85716569], 'xyz': [2.09830317, 0.0, 10.042184085635602], 'properties': {'magmom': 0.0, 'charge': 8.603, 'forces': [0.0, -0.0, -0.00305072]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.0, 0.5, 0.14283431], 'xyz': [0.0, 2.09830317, 1.6733852643643985], 'properties': {'magmom': 0.0, 'charge': 8.603, 'forces': [-0.0, 0.0, 0.00305072]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.0, 0.5, 0.5], 'xyz': [0.0, 2.09830317, 5.857784675], 'properties': {'magmom': 0.0, 'charge': 8.602, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.0, 0.5, 0.85716569], 'xyz': [0.0, 2.09830317, 10.042184085635602], 'properties': {'magmom': 0.0, 'charge': 8.603, 'forces': [-0.0, 0.0, -0.00305072]}, 'label': 'Pd'}]}
| 6
|
0.08781
| -0.08762
|
agm004013149
|
In2HgAu
|
['Au', 'Hg', 'In']
| 12
| 0
| 0
| 4
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.58670663, -0.12196036, 0.12887955], [2.92930567, 3.53156061, 0.12887955], [1.65947662, 0.75281301, 6.23063829]], 'pbc': [True, True, True], 'a': 4.590137468257948, 'b': 4.590137469488896, 'c': 6.491644135437956, 'alpha': 73.78103181596559, 'beta': 73.78103176231036, 'gamma': 51.82665780907008, 'volume': 102.20908739096531}, 'properties': {}, 'sites': [{'species': [{'element': 'Au', 'occu': 1}], 'abc': [0.25, 0.25, 0.25], 'xyz': [2.29387223, 1.040603315, 1.6220993475], 'properties': {'magmom': 0.0, 'charge': 9.68, 'forces': [0.0, -0.0, 0.0]}, 'label': 'Au'}, {'species': [{'element': 'Hg', 'occu': 1}], 'abc': [0.75, 0.75, 0.75], 'xyz': [6.8816166899999995, 3.121809945, 4.8662980424999995], 'properties': {'magmom': -0.0, 'charge': 10.472, 'forces': [0.0, -0.0, 0.0]}, 'label': 'Hg'}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.98986448, 0.98986448, 0.0345206], 'xyz': [7.497119735621476, 3.4010297352671266, 0.47023194964054205], 'properties': {'magmom': -0.0, 'charge': 11.316, 'forces': [-0.00259539, -0.00117738, -0.00029353]}, 'label': 'In'}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.51013552, 0.51013552, 0.4654794], 'xyz': [4.606637024378524, 2.089777144732874, 3.0317258453594578], 'properties': {'magmom': -0.0, 'charge': 11.316, 'forces': [0.00259539, 0.00117738, 0.00029353]}, 'label': 'In'}]}
| 3
|
0.03331
| -0.766923
|
agm005758620
|
Dy2InSb
|
['Dy', 'In', 'Sb']
| 63
| 0.0975
| 0
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.35171212, 0.0, 0.0], [0.0, 4.42505502, -0.78593228], [0.0, -0.12107006, 12.16854664]], 'pbc': [True, True, True], 'a': 4.35171212, 'b': 4.494307675134537, 'c': 12.169148913925069, 'alpha': 100.64129873758131, 'beta': 90.0, 'gamma': 90.0, 'volume': 233.91033827964435}, 'properties': {}, 'sites': [{'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.75, 0.68281911, 0.36563922], 'xyz': [3.26378409, 2.977244168153679, 3.91264832203335], 'properties': {'magmom': -0.0, 'charge': 7.769, 'forces': [0.0, -0.00078705, -0.00443133]}, 'label': 'Dy'}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.25, 0.31718089, 0.63436078], 'xyz': [1.08792803, 1.3267407918463212, 7.46996603796665], 'properties': {'magmom': -0.0, 'charge': 7.769, 'forces': [-0.0, 0.00078705, 0.00443133]}, 'label': 'Dy'}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.75, 0.93657271, 0.87314543], 'xyz': [3.26378409, 4.038674002381678, 9.888828163101778], 'properties': {'magmom': -0.0, 'charge': 7.864, 'forces': [-0.0, -0.0004276, -0.00240755]}, 'label': 'Dy'}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.25, 0.06342729, 0.12685457], 'xyz': [1.08792803, 0.26531095761832163, 1.4937861968982238], 'properties': {'magmom': -0.0, 'charge': 7.864, 'forces': [-0.0, 0.0004276, 0.00240755]}, 'label': 'Dy'}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.25, 0.4575639, 0.9151278], 'xyz': [1.08792803, 1.91395085501211, 10.7761610766879], 'properties': {'magmom': -0.0, 'charge': 11.554, 'forces': [-0.0, 0.00029214, 0.00164486]}, 'label': 'In'}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.75, 0.5424361, 0.0848722], 'xyz': [3.26378409, 2.3900341049878904, 0.6064532833121], 'properties': {'magmom': -0.0, 'charge': 11.554, 'forces': [-0.0, -0.00029214, -0.00164486]}, 'label': 'In'}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.25, 0.18881412, 0.37762824], 'xyz': [1.08792803, 0.7897933958783881, 4.44679173919332], 'properties': {'magmom': 0.0, 'charge': 2.564, 'forces': [0.0, -0.00074304, -0.00418358]}, 'label': 'Sb'}, {'species': [{'element': 'Sb', 'occu': 1}], 'abc': [0.75, 0.81118588, 0.62237176], 'xyz': [3.26378409, 3.5141915641216124, 6.935822620806681], 'properties': {'magmom': 0.0, 'charge': 2.564, 'forces': [-0.0, 0.00074304, 0.00418358]}, 'label': 'Sb'}]}
| 4
|
0
| -0.314866
|
agm003258456
|
Tl3AsSe3
|
['Tl', 'As', 'Se']
| 160
| 1.0675
| 1.0675
| 7
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.36162481, 0.00437523, 0.00670517], [-1.82230003, 6.09503995, 0.00670517], [-1.82230063, -2.44859504, 5.58157138]], 'pbc': [True, True, True], 'a': 6.361629848171758, 'b': 6.36162985018295, 'c': 6.361630005434621, 'alpha': 106.60617038729069, 'beta': 106.60617034557903, 'gamma': 106.60616520853594, 'volume': 216.67513162852254}, 'properties': {}, 'sites': [{'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.55237137, 0.15342386, 0.15342386], 'xyz': [2.9548107103099426, 0.5618684051587177, 0.8610787029874658], 'properties': {'magmom': 0.0, 'charge': 11.127, 'forces': [-0.0012382, -0.00014104, -0.00021615]}, 'label': 'Tl'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.15342386, 0.55237137, 0.15342386], 'xyz': [-0.31014572663520634, 2.9917239294475655, 0.8610787029874658], 'properties': {'magmom': 0.0, 'charge': 11.127, 'forces': [0.0002204, -0.00122657, -0.00021615]}, 'label': 'Tl'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.15342386, 0.15342386, 0.55237137], 'xyz': [-0.31014596600371236, -0.41673797616181, 3.085157696050103], 'properties': {'magmom': 0.0, 'charge': 11.127, 'forces': [0.0002204, 0.00029615, -0.00120974]}, 'label': 'Tl'}, {'species': [{'element': 'As', 'occu': 1}], 'abc': [0.6980411, 0.6980411, 0.6980411], 'xyz': [1.8965945263925648, 2.548422506427754, 3.9055271943086916], 'properties': {'magmom': -0.0, 'charge': 2.652, 'forces': [0.00244802, 0.00328936, 0.00504104]}, 'label': 'As'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.71975999, 0.09221883, 0.71975999], 'xyz': [3.099173549727994, -1.1971741730111434, 4.022836216677586], 'properties': {'magmom': -0.0, 'charge': 3.788, 'forces': [0.00013508, -0.00196471, -0.00066618]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.71975999, 0.71975999, 0.09221883], 'xyz': [3.09917392625269, 4.164308439230045, 0.524378208409382], 'properties': {'magmom': -0.0, 'charge': 3.788, 'forces': [0.00013508, 0.00018151, -0.00206663]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.09221883, 0.71975999, 0.71975999], 'xyz': [-2.0365761377184213, 2.6249686305487323, 4.022836216677586], 'properties': {'magmom': -0.0, 'charge': 3.788, 'forces': [-0.00192077, -0.0004347, -0.00066618]}, 'label': 'Se'}]}
| 3
|
0.03316
| -0.513911
|
agm002189537
|
SrPb
|
['Pb', 'Sr']
| 123
| 0.1309
| 0
| 2
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.77844192, 0.0, 0.0], [0.0, 3.77844192, 0.0], [0.0, 0.0, 4.79939397]], 'pbc': [True, True, True], 'a': 3.77844192, 'b': 3.77844192, 'c': 4.79939397, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 68.51913998345933}, 'properties': {}, 'sites': [{'species': [{'element': 'Pb', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [1.88922096, 1.88922096, 2.399696985], 'properties': {'magmom': 0.0, 'charge': 12.03, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Pb'}, {'species': [{'element': 'Sr', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 8.0, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Sr'}]}
| 2
|
0.01133
| -3.399732
|
agm011024495
|
Ca2La2Ti3NiO12
|
['Ca', 'La', 'Ti', 'Ni', 'O']
| 1
| 2.3385
| 1.9571
| 20
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.49774423, 0.01230769, 0.00274508], [-0.03945981, 5.60196493, 0.00989385], [-0.02697139, -0.00861944, 7.80378345]], 'pbc': [True, True, True], 'a': 5.497758691793924, 'b': 5.602112640943858, 'c': 7.803834819184626, 'alpha': 89.96069846494711, 'beta': 90.16955732205811, 'gamma': 90.27526269831823, 'volume': 240.34692346234834}, 'properties': {}, 'sites': [{'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.49442608, 0.45673935, 0.24182251], 'xyz': [2.6936829912830063, 2.562638689155956, 1.8930066511371433], 'properties': {'magmom': -0.0, 'charge': 8.131, 'forces': [-0.00057342, -0.00184719, 0.00146534]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.99211141, 0.05064205, 0.76051768], 'xyz': [5.431864235224479, 0.2893503512513502, 5.938139754652151], 'properties': {'magmom': -0.0, 'charge': 8.134, 'forces': [0.00105634, -0.00297637, -0.00058156]}, 'label': 'Ca'}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.01142522, 0.95219168, 0.23722426], 'xyz': [0.01884136652117841, 5.332240275788109, 1.8606989589225826], 'properties': {'magmom': -0.0, 'charge': 8.541, 'forces': [0.00222548, 0.00337054, 0.0003841]}, 'label': 'La'}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.50774542, 0.53566745, 0.76199757], 'xyz': [2.7497649836742197, 3.0004714499360476, 5.953157640903933], 'properties': {'magmom': -0.001, 'charge': 8.53, 'forces': [-0.0008033, -0.00214662, -0.00239342]}, 'label': 'La'}, {'species': [{'element': 'Ti', 'occu': 1}], 'abc': [0.51613085, 0.00080664, 0.50266772], 'xyz': [2.823965925534827, 0.0065384332398949, 3.9241348354341166], 'properties': {'magmom': 0.0, 'charge': 8.733, 'forces': [-0.00116567, -0.00185975, -0.0014292]}, 'label': 'Ti'}, {'species': [{'element': 'Ti', 'occu': 1}], 'abc': [0.01650388, 0.4900421, 0.49582623], 'xyz': [0.058024020263051694, 2.7411280386224792, 3.874214235251889], 'properties': {'magmom': 0.021, 'charge': 8.753, 'forces': [-0.00141191, -0.00126253, 0.00164832]}, 'label': 'Ti'}, {'species': [{'element': 'Ti', 'occu': 1}], 'abc': [0.4997917, 0.00271839, 0.99809466], 'xyz': [2.720699667392208, 0.0127765897180453, 7.7903134527841145], 'properties': {'magmom': 0.039, 'charge': 8.785, 'forces': [-0.00216473, 0.00032857, -0.00257741]}, 'label': 'Ti'}, {'species': [{'element': 'Ni', 'occu': 1}], 'abc': [0.00013384, 0.49978392, 0.00031412], 'xyz': [-0.0189940326895388, 2.7997709321406625, 0.007396478995713199], 'properties': {'magmom': 1.76, 'charge': 14.291, 'forces': [0.00116362, -0.00104715, 0.00016952]}, 'label': 'Ni'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.21757475, 0.20187821, 0.03626569], 'xyz': [1.1872261145278433, 1.1332799051869893, 0.28560420424756905], 'properties': {'magmom': 0.027, 'charge': 5.036, 'forces': [-0.00128883, -0.00096843, -0.00389101]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.28695794, 0.70934886, 0.45701773], 'xyz': [1.5373041842156252, 3.9733399893213672, 3.574273311451015], 'properties': {'magmom': 0.0, 'charge': 5.027, 'forces': [0.00022754, 0.00081422, 0.00025137]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.78147558, 0.79613105, 0.54468833], 'xyz': [4.250246679485923, 4.464821472586151, 4.260651789236328], 'properties': {'magmom': 0.001, 'charge': 5.022, 'forces': [0.00272444, 0.00198207, 0.00011443]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.70163251, 0.28298852, 0.96330564], 'xyz': [3.820247718095897, 1.585624084893964, 7.522154494062811], 'properties': {'magmom': 0.028, 'charge': 5.042, 'forces': [0.00011022, -0.00221577, 0.00371422]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.78404235, 0.80320007, 0.95795012], 'xyz': [4.252932937346888, 4.5008913805218835, 7.485734292368222], 'properties': {'magmom': 0.029, 'charge': 5.028, 'forces': [0.00251653, -0.0025209, 0.00217485]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.70532712, 0.28523187, 0.54159399], 'xyz': [3.851845366120427, 1.6018716432987063, 4.231240436489035], 'properties': {'magmom': 0.0, 'charge': 5.04, 'forces': [-0.00214984, 0.00304599, 0.00124481]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.20835948, 0.21196111, 0.45651325], 'xyz': [1.1248303869018939, 1.1860282400646935, 3.5651996199252443], 'properties': {'magmom': 0.001, 'charge': 5.039, 'forces': [-0.0004821, 0.00110806, -0.00014095]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.30362372, 0.7156536, 0.04253395], 'xyz': [1.639858799885629, 4.012436657020667, 0.3398397758447851], 'properties': {'magmom': 0.028, 'charge': 5.029, 'forces': [-0.00054124, 0.00216215, -0.00011788]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.57195308, 0.02087266, 0.25468331], 'xyz': [3.136758951322433, 0.12177210300945261, 1.989269967497207], 'properties': {'magmom': 0.001, 'charge': 5.048, 'forces': [0.00015846, 0.00022613, 0.00064331]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.91284116, 0.5218828, 0.26180263], 'xyz': [4.990912643329484, 2.932547517125597, 2.0507202833127463], 'properties': {'magmom': 0.03, 'charge': 5.034, 'forces': [0.00131739, 0.00101221, 0.0013075]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.41533141, 0.98369915, 0.74630498], 'xyz': [2.224440398634581, 5.509327179215542, 5.834875141358771], 'properties': {'magmom': 0.001, 'charge': 5.045, 'forces': [-0.00121725, -0.00083464, -0.00104071]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.0726115, 0.47855846, 0.73887558], 'xyz': [0.36038712782149623, 2.675392695977968, 5.7709591328090415], 'properties': {'magmom': 0.032, 'charge': 5.034, 'forces': [0.00029829, 0.00362941, -0.00094564]}, 'label': 'O'}]}
| 20
|
0.081792
| -1.804491
|
agm004689146
|
LiCa3Tm3Se8
|
['Li', 'Ca', 'Tm', 'Se']
| 166
| 1.0286
| 0.7933
| 15
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[8.13987198, -2.64e-06, -2.53e-05], [-4.06993825, 7.04895038, -0.02488519], [-1.959e-05, -4.67551914, 6.78865408]], 'pbc': [True, True, True], 'a': 8.139871980039747, 'b': 8.13957726735219, 'c': 8.242954776461579, 'alpha': 119.58599710904154, 'beta': 90.00027229229521, 'gamma': 120.0012340607461, 'volume': 388.5687258266703}, 'properties': {}, 'sites': [{'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [-9.795e-06, -2.33775957, 3.39432704], 'properties': {'magmom': 0.0, 'charge': 2.166, 'forces': [0.0, -0.0, 0.0]}, 'label': 'Li'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 8.12, 'forces': [0.0, -0.0, 0.0]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.0, 0.5, 0.0], 'xyz': [-2.034969125, 3.52447519, -0.012442595], 'properties': {'magmom': 0.0, 'charge': 8.12, 'forces': [0.0, -0.0, 0.0]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [2.0349668650000003, 3.52447387, -0.012455245], 'properties': {'magmom': -0.0, 'charge': 8.12, 'forces': [-0.0, -0.0, -0.0]}, 'label': 'Ca'}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.5, 0.0, 0.5], 'xyz': [4.069926195, -2.3377608899999998, 3.39431439], 'properties': {'magmom': 0.0, 'charge': 8.177, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Tm'}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [2.0349570700000004, 1.1867143000000002, 3.381871795], 'properties': {'magmom': -0.0, 'charge': 8.177, 'forces': [0.0, -0.0, 0.0]}, 'label': 'Tm'}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.0, 0.5, 0.5], 'xyz': [-2.03497892, 1.1867156200000002, 3.381884445], 'properties': {'magmom': 0.0, 'charge': 8.177, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Tm'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.25329112, 0.50658339, 0.25987668], 'xyz': [-1.0916289010815316e-05, 2.355822119373976, 1.7516000518025243], 'properties': {'magmom': -0.0, 'charge': 3.963, 'forces': [1.271e-05, 6.512e-05, -0.00039179]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.74670888, 0.49341661, 0.74012332], 'xyz': [4.069925056289012, 0.017606480626023734, 5.012143538197476], 'properties': {'magmom': -0.0, 'charge': 3.963, 'forces': [-1.271e-05, -6.512e-05, 0.00039179]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.754537, 0.50907554, 0.2665624], 'xyz': [4.0699233498304395, 2.3421286259496896, 1.7969123930112392], 'properties': {'magmom': 0.0, 'charge': 3.905, 'forces': [3.272e-05, 0.00343678, -0.0029471]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.245463, 0.49092446, 0.7334376], 'xyz': [-9.209830438849083e-06, 0.03129997405031089, 4.96683119698876], 'properties': {'magmom': 0.0, 'charge': 3.905, 'forces': [-3.272e-05, -0.00343678, 0.0029471]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.7544665, 0.01203297, 0.26649622], 'xyz': [6.092282057673619, -1.161190360685182, 1.8088321204604132], 'properties': {'magmom': 0.0, 'charge': 3.905, 'forces': [0.00378091, -0.00237628, -0.00260818]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.2455335, 0.98796703, 0.73350378], 'xyz': [-2.022367917673617, 3.5346189606851826, 4.954911469539587], 'properties': {'magmom': 0.0, 'charge': 3.905, 'forces': [-0.00378091, 0.00237628, 0.00260818]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.25756614, 0.01203279, 0.26649439], 'xyz': [2.0475774730824394, -1.161181761479274, 1.8088322732818891], 'properties': {'magmom': -0.0, 'charge': 3.905, 'forces': [-0.00372414, -0.00236993, -0.00260647]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.74243386, 0.98796721, 0.73350561], 'xyz': [2.0223366669175613, 3.534610361479274, 4.9549113167181105], 'properties': {'magmom': -0.0, 'charge': 3.905, 'forces': [0.00372414, 0.00236993, 0.00260647]}, 'label': 'Se'}]}
| 5
|
0.053619
| -0.088652
|
agm001133485
|
NdSc2Ag
|
['Sc', 'Nd', 'Ag']
| 123
| 0.0001
| 0
| 4
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.50482009, 0.0, 0.0], [0.0, 3.50482009, 0.0], [0.0, 0.0, 8.07375207]], 'pbc': [True, True, True], 'a': 3.50482009, 'b': 3.50482009, 'c': 8.07375207, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 99.17606391844804}, 'properties': {}, 'sites': [{'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.0, 0.0, 0.79673296], 'xyz': [0.0, 0.0, 6.432624385037227], 'properties': {'magmom': 0.0, 'charge': 9.323, 'forces': [-0.0, 0.0, 0.00082664]}, 'label': 'Sc'}, {'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.0, 0.0, 0.20326704], 'xyz': [0.0, 0.0, 1.6411276849627727], 'properties': {'magmom': 0.0, 'charge': 9.323, 'forces': [0.0, -0.0, -0.00082664]}, 'label': 'Sc'}, {'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [1.752410045, 1.752410045, 4.036876035], 'properties': {'magmom': 0.0, 'charge': 8.985, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Nd'}, {'species': [{'element': 'Ag', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [1.752410045, 1.752410045, 0.0], 'properties': {'magmom': 0.0, 'charge': 9.56, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Ag'}]}
| 3
|
0.033125
| -0.578237
|
agm005186613
|
NdSmTlAu
|
['Nd', 'Sm', 'Tl', 'Au']
| 99
| 0
| 0
| 4
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.71214095, 0.0, 0.0], [0.0, 3.71214095, 0.0], [0.0, 0.0, 7.94136645]], 'pbc': [True, True, True], 'a': 3.71214095, 'b': 3.71214095, 'c': 7.94136645, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 109.43195370330194}, 'properties': {}, 'sites': [{'species': [{'element': 'Nd', 'occu': 1}], 'abc': [0.0, 0.0, 0.8390349], 'xyz': [0.0, 0.0, 6.663083605239105], 'properties': {'magmom': 0.001, 'charge': 8.781, 'forces': [0.0, -0.0, -0.00192856]}, 'label': 'Nd'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.0, 0.0, 0.37980117], 'xyz': [0.0, 0.0, 3.016140269108747], 'properties': {'magmom': -0.0, 'charge': 8.947, 'forces': [0.0, -0.0, 0.00688103]}, 'label': 'Sm'}, {'species': [{'element': 'Tl', 'occu': 1}], 'abc': [0.5, 0.5, 0.11199669], 'xyz': [1.856070475, 1.856070475, 0.8894067564770505], 'properties': {'magmom': -0.0, 'charge': 11.319, 'forces': [-0.0, -0.0, -0.00250829]}, 'label': 'Tl'}, {'species': [{'element': 'Au', 'occu': 1}], 'abc': [0.5, 0.5, 0.59712723], 'xyz': [1.856070475, 1.856070475, 4.742006150703434], 'properties': {'magmom': 0.0, 'charge': 9.687, 'forces': [0.0, 0.0, -0.00244417]}, 'label': 'Au'}]}
| 4
|
0.043639
| -0.087721
|
agm006116720
|
La6Pr5Pb
|
['Pr', 'Pb', 'La']
| 71
| 0
| 0
| 12
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.90890076, -0.00642441, -1.42741591], [-3.35153758, 8.92165358, -2.42177591], [0.19546913, -0.49634325, 9.81881522]], 'pbc': [True, True, True], 'a': 5.112226924217425, 'b': 9.833295750150882, 'c': 9.83329533407327, 'alpha': 107.3670507565876, 'beta': 105.04952040431706, 'gamma': 105.04951323835537, 'volume': 424.02576648642173}, 'properties': {}, 'sites': [{'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.5, 0.16636192, 0.83363908], 'xyz': [2.0598328589406467, 1.0672400838494636, 7.068748841493449], 'properties': {'magmom': 0.0, 'charge': 8.869, 'forces': [-0.00067236, 0.00178524, -0.00232028]}, 'label': 'Pr'}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.0, 0.33516259, 0.66483841], 'xyz': [-0.9933546302018488, 2.6602164638113392, 5.716236812553393], 'properties': {'magmom': 0.0, 'charge': 8.875, 'forces': [-0.00060383, 0.0016033, -0.00208381]}, 'label': 'Pr'}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [0.8764161549999999, 4.20944296, 2.9848117], 'properties': {'magmom': -0.0, 'charge': 8.892, 'forces': [0.0, -0.0, 0.0]}, 'label': 'Pr'}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [1.0, 0.66483741, 0.33516159], 'xyz': [2.746186940201849, 5.7586694561886596, 0.25338658744660664], 'properties': {'magmom': 0.0, 'charge': 8.875, 'forces': [0.00060383, -0.0016033, 0.00208381]}, 'label': 'Pr'}, {'species': [{'element': 'Pr', 'occu': 1}], 'abc': [0.5, 0.83363808, 0.16636092], 'xyz': [-0.3070005489406467, 7.351645836150535, -1.0991254414934502], 'properties': {'magmom': 0.0, 'charge': 8.869, 'forces': [0.00067236, -0.00178524, 0.00232028]}, 'label': 'Pr'}, {'species': [{'element': 'Pb', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.0, 'charge': 12.043, 'forces': [0.0, -0.0, 0.0]}, 'label': 'Pb'}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.24209987, 0.07972631, 0.40458946], 'xyz': [1.0003232615125413, 0.508919922713718, 3.4339326845014573], 'properties': {'magmom': 0.0, 'charge': 8.598, 'forces': [0.00066695, 0.0006021, 0.00460838]}, 'label': 'La'}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.75790013, 0.59541054, 0.92027369], 'xyz': [1.9048008213691947, 4.850405880402467, 6.512207707852402], 'properties': {'magmom': 0.0, 'charge': 8.598, 'forces': [0.00083327, -0.00458548, 0.00056883]}, 'label': 'La'}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.74359359, 0.24343823, 0.24343923], 'xyz': [2.881919617324415, 2.046264987497134, 0.7393146547420243], 'properties': {'magmom': -0.0, 'charge': 8.605, 'forces': [-0.00097253, -0.00232879, -0.00150997]}, 'label': 'La'}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.25640641, 0.75656177, 0.75656077], 'xyz': [-1.129087307324415, 6.3726209325028655, 5.230308745257975], 'properties': {'magmom': -0.0, 'charge': 8.605, 'forces': [0.00097253, 0.00232879, 0.00150997]}, 'label': 'La'}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.24209987, 0.40458946, 0.07972631], 'xyz': [-0.15196851136919542, 3.5684800395975325, -0.5425843078524022], 'properties': {'magmom': 0.0, 'charge': 8.598, 'forces': [-0.00083327, 0.00458548, -0.00056883]}, 'label': 'La'}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.75790013, 0.92027369, 0.59541054], 'xyz': [0.7525090484874584, 7.909965997286281, 2.5356907154985424], 'properties': {'magmom': 0.0, 'charge': 8.598, 'forces': [-0.00066695, -0.0006021, -0.00460838]}, 'label': 'La'}]}
| 6
|
0
| -0.001771
|
agm010064084
|
Tb7Dy2
|
['Tb', 'Dy']
| 12
| 0
| 0
| 9
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[1.78773177, 9.30983052, -0.05566906], [-1.78773177, 9.30983052, -0.05566906], [0.0, 4.18892941, 8.54403808]], 'pbc': [True, True, True], 'a': 9.480085877081077, 'b': 9.480085877081077, 'c': 9.515656378540212, 'alpha': 64.72040222989072, 'beta': 64.72040222989072, 'gamma': 21.73957149020624, 'volume': 285.2388260820696}, 'properties': {}, 'sites': [{'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.51863615, 0.51863615, 0.6667264], 'xyz': [-3.061340821379588e-17, 12.449699141474019, 5.638791776636275], 'properties': {'magmom': -0.0, 'charge': 7.823, 'forces': [0.0, 0.00289834, 0.00093183]}, 'label': 'Tb'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.48136385, 0.48136385, 0.3332736], 'xyz': [1.8830154396674458e-17, 10.35889130852598, 2.793908183363726], 'properties': {'magmom': -0.0, 'charge': 7.823, 'forces': [0.0, -0.00289834, -0.00093183]}, 'label': 'Tb'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.33322915, 0.33322915, 0.00063197], 'xyz': [-3.4200366138577466e-17, 6.207261099366553, -0.0317015313447804], 'properties': {'magmom': -0.0, 'charge': 7.823, 'forces': [0.0, 0.00076089, 0.0002354]}, 'label': 'Tb'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.66677085, 0.66677085, 0.99936803], 'xyz': [3.4200366138577466e-17, 16.601329350633446, 8.46440149134478], 'properties': {'magmom': -0.0, 'charge': 7.823, 'forces': [0.0, -0.00076089, -0.0002354]}, 'label': 'Tb'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.14837234, 0.14837234, 0.33335785], 'xyz': [7.936057717500939e-19, 4.159055180431002, 2.8317026672713275], 'properties': {'magmom': -0.0, 'charge': 7.823, 'forces': [0.0, -0.00067316, 0.00037261]}, 'label': 'Tb'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.85162766, 0.85162766, 0.66664215], 'xyz': [5.4717545459507733e-17, 18.649535269568997, 5.600997292728673], 'properties': {'magmom': -0.0, 'charge': 7.823, 'forces': [0.0, 0.00067316, -0.00037261]}, 'label': 'Tb'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.0, 'charge': 7.825, 'forces': [0.0, -0.0, 0.0]}, 'label': 'Tb'}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.1852145, 0.1852145, 0.66629455], 'xyz': [-2.40746562188221e-17, 6.239692045910796, 5.672224573469724], 'properties': {'magmom': 0.0, 'charge': 7.927, 'forces': [0.0, 0.00403258, -0.00220558]}, 'label': 'Dy'}, {'species': [{'element': 'Dy', 'occu': 1}], 'abc': [0.8147855, 0.8147855, 0.33370545], 'xyz': [-7.516439242657213e-17, 16.568898404089204, 2.7604753865302762], 'properties': {'magmom': 0.0, 'charge': 7.927, 'forces': [0.0, -0.00403258, 0.00220558]}, 'label': 'Dy'}]}
| 5
|
0.068781
| -0.698056
|
agm028591926
|
Si4PdRh6
|
['Si', 'Pd', 'Rh']
| 187
| 0
| 0
| 11
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.87818402, -6.71721176, 0.0], [3.87818402, 6.71721176, 0.0], [0.0, 0.0, 2.89775256]], 'pbc': [True, True, True], 'a': 7.7563680367595795, 'b': 7.7563680367595795, 'c': 2.89775256, 'alpha': 90.0, 'beta': 90.0, 'gamma': 119.99999997236017, 'volume': 150.97628893231771}, 'properties': {}, 'sites': [{'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.16848685, 0.83151315, 0.5], 'xyz': [3.87818402, 4.453688059549288, 1.44887628], 'properties': {'magmom': -0.0, 'charge': 1.58, 'forces': [0.0, -0.00491909, -0.0]}, 'label': 'Si'}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.16848685, 0.33697371, 0.5], 'xyz': [1.960269066532251, 1.1317619173974733, 1.44887628], 'properties': {'magmom': -0.0, 'charge': 1.58, 'forces': [0.00426006, 0.00245955, -0.0]}, 'label': 'Si'}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.66302629, 0.83151315, 0.5], 'xyz': [5.796098973467749, 1.1317619173974738, 1.44887628], 'properties': {'magmom': -0.0, 'charge': 1.58, 'forces': [-0.00426006, 0.00245955, -0.0]}, 'label': 'Si'}, {'species': [{'element': 'Si', 'occu': 1}], 'abc': [0.66666667, 0.33333333, 0.0], 'xyz': [3.87818402, -2.239070631448078, 0.0], 'properties': {'magmom': -0.0, 'charge': 1.587, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Si'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 8.629, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Pd'}, {'species': [{'element': 'Rh', 'occu': 1}], 'abc': [0.4592016, 0.5407984, 0.0], 'xyz': [3.87818402, 0.5481029845383681, 0.0], 'properties': {'magmom': 0.0, 'charge': 13.432, 'forces': [0.0, 0.00534766, -0.0]}, 'label': 'Rh'}, {'species': [{'element': 'Rh', 'occu': 1}], 'abc': [0.81176836, 0.62353673, 0.5], 'xyz': [5.566377263862662, -1.264391718639969, 1.44887628], 'properties': {'magmom': -0.0, 'charge': 13.497, 'forces': [-0.00229706, -0.00132621, 0.0]}, 'label': 'Rh'}, {'species': [{'element': 'Rh', 'occu': 1}], 'abc': [0.08159681, 0.5407984, 0.0], 'xyz': [2.413763157546544, 3.0845543205586985, 0.0], 'properties': {'magmom': 0.0, 'charge': 13.432, 'forces': [0.00463121, -0.00267383, -0.0]}, 'label': 'Rh'}, {'species': [{'element': 'Rh', 'occu': 1}], 'abc': [0.4592016, 0.91840319, 0.0], 'xyz': [5.342604882453456, 3.0845543205586985, 0.0], 'properties': {'magmom': 0.0, 'charge': 13.432, 'forces': [-0.00463121, -0.00267383, -0.0]}, 'label': 'Rh'}, {'species': [{'element': 'Rh', 'occu': 1}], 'abc': [0.37646327, 0.18823164, 0.5], 'xyz': [2.1899907761373383, -1.2643917186399687, 1.44887628], 'properties': {'magmom': -0.0, 'charge': 13.497, 'forces': [0.00229706, -0.00132621, 0.0]}, 'label': 'Rh'}, {'species': [{'element': 'Rh', 'occu': 1}], 'abc': [0.81176836, 0.18823164, 0.5], 'xyz': [3.87818402, -4.188428188375827, 1.44887628], 'properties': {'magmom': -0.0, 'charge': 13.497, 'forces': [0.0, 0.00265242, 0.0]}, 'label': 'Rh'}]}
| 5
|
0.052683
| -0.77916
|
agm006121218
|
Sm5Pd4Rh
|
['Sm', 'Pd', 'Rh']
| 123
| 0
| 0
| 10
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.53238578, 0.0, 0.0], [0.0, 3.53238578, 0.0], [0.0, 0.0, 18.14304073]], 'pbc': [True, True, True], 'a': 3.53238578, 'b': 3.53238578, 'c': 18.14304073, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 226.38431374588137}, 'properties': {}, 'sites': [{'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.5, 0.5, 0.09431156], 'xyz': [1.76619289, 1.76619289, 1.7110984743898388], 'properties': {'magmom': -0.0, 'charge': 9.059, 'forces': [-0.0, -0.0, 0.00234171]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.5, 0.5, 0.29749102], 'xyz': [1.76619289, 1.76619289, 5.3973916926692445], 'properties': {'magmom': -0.0, 'charge': 9.015, 'forces': [0.0, 0.0, -0.00340686]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [1.76619289, 1.76619289, 9.071520365], 'properties': {'magmom': -0.0, 'charge': 9.013, 'forces': [0.0, -0.0, 0.0]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.5, 0.5, 0.70250898], 'xyz': [1.76619289, 1.76619289, 12.745649037330754], 'properties': {'magmom': -0.0, 'charge': 9.015, 'forces': [-0.0, 0.0, 0.00340686]}, 'label': 'Sm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [0.5, 0.5, 0.90568844], 'xyz': [1.76619289, 1.76619289, 16.43194225561016], 'properties': {'magmom': -0.0, 'charge': 9.059, 'forces': [-0.0, -0.0, -0.00234171]}, 'label': 'Sm'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.0, 0.0, 0.19882923], 'xyz': [0.0, 0.0, 3.6073668182045378], 'properties': {'magmom': 0.0, 'charge': 8.61, 'forces': [-0.0, 0.0, -0.00263597]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.0, 0.0, 0.39933435], 'xyz': [0.0, 0.0, 7.245139376938075], 'properties': {'magmom': -0.0, 'charge': 8.609, 'forces': [-0.0, -0.0, 0.00100524]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.0, 0.0, 0.60066565], 'xyz': [0.0, 0.0, 10.897901353061926], 'properties': {'magmom': -0.0, 'charge': 8.609, 'forces': [-0.0, -0.0, -0.00100524]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.0, 0.0, 0.80117077], 'xyz': [0.0, 0.0, 14.535673911795461], 'properties': {'magmom': 0.0, 'charge': 8.61, 'forces': [0.0, 0.0, 0.00263597]}, 'label': 'Pd'}, {'species': [{'element': 'Rh', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.0, 'charge': 13.411, 'forces': [-0.0, -0.0, -0.0]}, 'label': 'Rh'}]}
| 6
|
0.033413
| -0.641412
|
agm005563520
|
Er5(HgGe)2
|
['Er', 'Hg', 'Ge']
| 64
| 0
| 0
| 18
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[7.13693892, 0.0, 2.59066495], [0.0, 7.59846105, 0.0], [0.89962395, 0.0, 8.64764898]], 'pbc': [True, True, True], 'a': 7.592591259311229, 'b': 7.59846105, 'c': 8.694317462153577, 'alpha': 90.0, 'beta': 64.11023829689758, 'gamma': 90.0, 'volume': 451.2507055509883}, 'properties': {}, 'sites': [{'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 8.397, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Er'}, {'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [3.56846946, 3.799230525, 1.295332475], 'properties': {'magmom': -0.0, 'charge': 8.397, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Er'}, {'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.45277528, 0.17006919, 0.742274], 'xyz': [3.8991969857081976, 1.2922641160200496, 7.591914047102955], 'properties': {'magmom': -0.0, 'charge': 8.088, 'forces': [-0.00497674, -0.00203658, 0.00418504]}, 'label': 'Er'}, {'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.80495073, 0.82993081, 0.742274], 'xyz': [6.4126516614817115, 6.306196933979951, 8.504282641668432], 'properties': {'magmom': -0.0, 'charge': 8.088, 'forces': [0.00113335, 0.00203658, 0.00640297]}, 'label': 'Er'}, {'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.30495073, 0.67006919, 0.742274], 'xyz': [2.8441822014817117, 5.0914946410200494, 7.2089501666684335], 'properties': {'magmom': -0.0, 'charge': 8.088, 'forces': [0.00113335, -0.00203658, 0.00640297]}, 'label': 'Er'}, {'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.95277528, 0.32993081, 0.742274], 'xyz': [7.467666445708198, 2.5069664089799506, 8.887246522102956], 'properties': {'magmom': -0.0, 'charge': 8.088, 'forces': [-0.00497674, 0.00203658, 0.00418504]}, 'label': 'Er'}, {'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.54722472, 0.82993081, 0.257726], 'xyz': [4.137365884291802, 6.306196933979951, 3.646399882897044], 'properties': {'magmom': -0.0, 'charge': 8.088, 'forces': [0.00497674, 0.00203658, -0.00418504]}, 'label': 'Er'}, {'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.19504927, 0.17006919, 0.257726], 'xyz': [1.6239112085182885, 1.2922641160200496, 2.7340312883315665], 'properties': {'magmom': -0.0, 'charge': 8.088, 'forces': [-0.00113335, -0.00203658, -0.00640297]}, 'label': 'Er'}, {'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.69504927, 0.32993081, 0.257726], 'xyz': [5.192380668518289, 2.5069664089799506, 4.029363763331567], 'properties': {'magmom': -0.0, 'charge': 8.088, 'forces': [-0.00113335, 0.00203658, -0.00640297]}, 'label': 'Er'}, {'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.04722472, 0.67006919, 0.257726], 'xyz': [0.5688964242918024, 5.0914946410200494, 2.351067407897044], 'properties': {'magmom': -0.0, 'charge': 8.088, 'forces': [0.00497674, -0.00203658, -0.00418504]}, 'label': 'Er'}, {'species': [{'element': 'Hg', 'occu': 1}], 'abc': [0.21364535, 0.0, 0.57270929], 'xyz': [2.0399968071635177, 0.0, 5.506072427480507], 'properties': {'magmom': -0.0, 'charge': 10.589, 'forces': [-0.0002439, 0.0, 0.00067191]}, 'label': 'Hg'}, {'species': [{'element': 'Hg', 'occu': 1}], 'abc': [0.71364535, 0.5, 0.57270929], 'xyz': [5.608466267163518, 3.799230525, 6.801404902480507], 'properties': {'magmom': -0.0, 'charge': 10.589, 'forces': [-0.0002439, -0.0, 0.00067191]}, 'label': 'Hg'}, {'species': [{'element': 'Hg', 'occu': 1}], 'abc': [0.78635465, 0.0, 0.42729071], 'xyz': [5.996566062836483, 0.0, 5.732241502519494], 'properties': {'magmom': -0.0, 'charge': 10.589, 'forces': [0.0002439, 0.0, -0.00067191]}, 'label': 'Hg'}, {'species': [{'element': 'Hg', 'occu': 1}], 'abc': [0.28635465, 0.5, 0.42729071], 'xyz': [2.4280966028364825, 3.799230525, 4.436909027519493], 'properties': {'magmom': -0.0, 'charge': 10.589, 'forces': [0.0002439, 0.0, -0.00067191]}, 'label': 'Hg'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.13041473, 0.36637349, 1.0], 'xyz': [1.8303859122782917, 2.7838746935175647, 8.985509849974713], 'properties': {'magmom': 0.0, 'charge': 12.416, 'forces': [0.00108761, 0.0043067, 0.0003948]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.86958527, 0.63362651, 0.0], 'xyz': [6.206176957721708, 4.814586356482436, 2.252804080025286], 'properties': {'magmom': 0.0, 'charge': 12.416, 'forces': [-0.00108761, -0.0043067, -0.0003948]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.36958527, 0.86637349, 0.0], 'xyz': [2.6377074977217085, 6.583105218517565, 0.9574716050252865], 'properties': {'magmom': 0.0, 'charge': 12.416, 'forces': [-0.00108761, 0.0043067, -0.0003948]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.63041473, 0.13362651, 1.0], 'xyz': [5.398855372278292, 1.0153558314824356, 10.280842324974714], 'properties': {'magmom': 0.0, 'charge': 12.416, 'forces': [0.00108761, -0.0043067, 0.0003948]}, 'label': 'Ge'}]}
| 4
|
0
| -1.777785
|
agm066023842
|
Tb4PuN5
|
['Tb', 'Pu', 'N']
| 166
| 0.032
| 0
| 10
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[14.26916111, -1.74625207, -0.00438936], [14.26916111, 1.74625207, -0.00438936], [14.05638384, 0.0, 3.01271433]], 'pbc': [True, True, True], 'a': 14.375617355146767, 'b': 14.375617355146767, 'c': 14.375617353407836, 'alpha': 13.954264122479263, 'beta': 13.954264122479263, 'gamma': 13.954264140657367, 'volume': 150.35441508190405}, 'properties': {}, 'sites': [{'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.40092864, 0.40092864, 0.40092864], 'xyz': [17.07743757183556, -1.8620270554161778e-17, 1.2043638187648704], 'properties': {'magmom': 0.046, 'charge': 8.282, 'forces': [-0.00227213, -0.0, -0.00016024]}, 'label': 'Tb'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.80035189, 0.80035189, 0.80035189], 'xyz': [34.09075349911545, 6.233839632419063e-17, 2.4042055429018028], 'properties': {'magmom': -0.004, 'charge': 8.288, 'forces': [-0.00046863, -0.0, -3.305e-05]}, 'label': 'Tb'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.19964811, 0.19964811, 0.19964811], 'xyz': [8.503952560884548, 7.258594623915827e-18, 0.5997300670981971], 'properties': {'magmom': -0.004, 'charge': 8.288, 'forces': [0.00046863, -0.0, 3.305e-05]}, 'label': 'Tb'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.59907136, 0.59907136, 0.59907136], 'xyz': [25.517268488164444, -1.064878716252025e-16, 1.79957179123513], 'properties': {'magmom': 0.046, 'charge': 8.282, 'forces': [0.00227213, -0.0, 0.00016024]}, 'label': 'Tb'}, {'species': [{'element': 'Pu', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 4.595, 'charge': 14.385, 'forces': [0.0, -0.0, 0.0]}, 'label': 'Pu'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.302405, 0.302405, 0.302405], 'xyz': [12.8808520860743, -2.90005557927131e-17, 0.90840514814205], 'properties': {'magmom': -0.155, 'charge': 3.647, 'forces': [0.00085585, -0.0, 6.036e-05]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [21.29735303, 0.0, 1.501967805], 'properties': {'magmom': 0.004, 'charge': 3.648, 'forces': [0.0, 0.0, 0.0]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.90100219, 0.90100219, 0.90100219], 'xyz': [38.377923442466276, -7.39851635488435e-17, 2.706552563228986], 'properties': {'magmom': -0.002, 'charge': 3.648, 'forces': [0.00039965, -0.0, 2.818e-05]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.697595, 0.697595, 0.697595], 'xyz': [29.7138539739257, 4.308639550956173e-17, 2.0955304618579498], 'properties': {'magmom': -0.155, 'charge': 3.647, 'forces': [-0.00085585, -0.0, -6.036e-05]}, 'label': 'N'}, {'species': [{'element': 'N', 'occu': 1}], 'abc': [0.09899781, 0.09899781, 0.09899781], 'xyz': [4.216782617533729, 7.909632529949206e-18, 0.2973830467710141], 'properties': {'magmom': -0.002, 'charge': 3.648, 'forces': [-0.00039965, -0.0, -2.818e-05]}, 'label': 'N'}]}
| 6
|
0.059805
| -0.781628
|
agm003285633
|
Pu2Br13
|
['Br', 'Pu']
| 2
| 0.0012
| 0
| 15
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[7.78103244, -0.61635068, -0.04171718], [-1.79975187, 8.56573359, -0.85226125], [-0.60577885, -5.1532128, 10.57041048]], 'pbc': [True, True, True], 'a': 7.805516915373124, 'b': 8.794159878389427, 'c': 11.775234515409236, 'alpha': 120.1809080920739, 'beta': 91.23336512368282, 'gamma': 106.28441197438195, 'volume': 657.7000107269107}, 'properties': {}, 'sites': [{'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.60410209, 0.64607934, 0.08584578], 'xyz': [3.4857519011426805, 4.7194231981601265, 0.3315953110412932], 'properties': {'magmom': 0.12, 'charge': 4.737, 'forces': [-0.00450321, -0.00557228, -0.00397082]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.39589791, 0.35392066, 0.91415422], 'xyz': [1.8897498188573194, -1.9232530881601255, 9.344836738958707], 'properties': {'magmom': 0.12, 'charge': 4.737, 'forces': [0.00450321, 0.00557228, 0.00397082]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.104, 'charge': 4.869, 'forces': [-0.0, -0.0, -0.0]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.18188765, 0.96661094, 0.68631551], 'xyz': [-0.7401415621270552, 4.630895349487846, 6.423243771667643], 'properties': {'magmom': 0.179, 'charge': 4.818, 'forces': [-0.00184907, -0.00157503, 0.00042397]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.81811235, 0.03338906, 0.31368449], 'xyz': [6.115643282127056, -1.8347252394878446, 3.253188278332357], 'properties': {'magmom': 0.179, 'charge': 4.818, 'forces': [0.00184907, 0.00157503, -0.00042397]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.85582057, 0.53732174, 0.65765951], 'xyz': [5.293725589973273, 0.6860098817040307, 6.458090058224697], 'properties': {'magmom': 0.191, 'charge': 4.829, 'forces': [-0.00182423, 0.0015389, 0.00052047]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.14417943, 0.46267826, 0.34234049], 'xyz': [0.08177613002672639, 2.1101602282959693, 3.2183419917753024], 'properties': {'magmom': 0.191, 'charge': 4.829, 'forces': [0.00182423, -0.0015389, -0.00052047]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.70160079, 0.75400048, 0.48711008], 'xyz': [3.8070837489729215, 3.5159532151420625, 4.477079296515666], 'properties': {'magmom': 0.191, 'charge': 4.829, 'forces': [0.00110357, -0.00023827, 0.00137258]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.29839921, 0.24599952, 0.51288992], 'xyz': [1.5684179710270783, -0.719783105142062, 5.199352753484334], 'properties': {'magmom': 0.191, 'charge': 4.829, 'forces': [-0.00110357, 0.00023827, -0.00137258]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.5163063, 0.78092961, 0.78858724], 'xyz': [2.1342070719686275, 2.307251393624644, 7.648595937657428], 'properties': {'magmom': 0.198, 'charge': 4.828, 'forces': [0.00115564, 0.00366201, 0.00174119]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.4836937, 0.21907039, 0.21141276], 'xyz': [3.2412946480313725, 0.488918716375356, 2.0278361123425714], 'properties': {'magmom': 0.198, 'charge': 4.828, 'forces': [-0.00115564, -0.00366201, -0.00174119]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.83806634, 0.21159025, 0.81720688], 'xyz': [5.645164786322314, -2.9153580010666778, 8.422920233369569], 'properties': {'magmom': 0.197, 'charge': 4.828, 'forces': [-0.00091159, 0.00040431, 0.0009598]}, 'label': 'Br'}, {'species': [{'element': 'Br', 'occu': 1}], 'abc': [0.16193366, 0.78840975, 0.18279312], 'xyz': [-0.2696630663223142, 5.711528111066678, 1.2535118166304313], 'properties': {'magmom': 0.197, 'charge': 4.828, 'forces': [0.00091159, -0.00040431, -0.0009598]}, 'label': 'Br'}, {'species': [{'element': 'Pu', 'occu': 1}], 'abc': [0.84400891, 0.87291179, 0.7353857], 'xyz': [4.5507549783090475, 3.167325372928507, 6.994170145216925], 'properties': {'magmom': -3.886, 'charge': 14.194, 'forces': [0.00347688, -0.00141558, 0.00212901]}, 'label': 'Pu'}, {'species': [{'element': 'Pu', 'occu': 1}], 'abc': [0.15599109, 0.12708821, 0.2646143], 'xyz': [0.8247467416909519, -0.37115526292850737, 2.6822619047830756], 'properties': {'magmom': -3.886, 'charge': 14.194, 'forces': [-0.00347688, 0.00141558, -0.00212901]}, 'label': 'Pu'}]}
| 8
|
0.024522
| 0.022658
|
agm005756652
|
TbErSc3
|
['Tb', 'Er', 'Sc']
| 11
| 0.0002
| 0
| 10
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[5.33745387, 0.00114682, -0.00095304], [-0.00093104, 5.68937526, 1.67870604], [0.00175783, 0.38256819, 9.0808881]], 'pbc': [True, True, True], 'a': 5.337454078290447, 'b': 5.931866964511935, 'c': 9.088943293622629, 'alpha': 71.1484063040256, 'beta': 89.99862213738535, 'gamma': 90.00008065243681, 'volume': 272.32951879815704}, 'properties': {}, 'sites': [{'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.18339255, 0.29111621, 0.80550309], 'xyz': [0.9799941723872048, 1.9646395403838628, 7.8032071841272845], 'properties': {'magmom': -0.001, 'charge': 7.933, 'forces': [1.31e-06, -0.00253497, 0.00364161]}, 'label': 'Tb'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.68336945, 0.56927479, 0.60088191], 'xyz': [3.6479791461896456, 3.469479912832788, 6.411535135996374], 'properties': {'magmom': -0.001, 'charge': 7.933, 'forces': [-1.31e-06, 0.00253497, -0.00364161]}, 'label': 'Tb'}, {'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.1833741, 0.69155488, 0.00691124], 'xyz': [0.9781190832323011, 3.9373695428670863, 1.2235027882674552], 'properties': {'magmom': -0.001, 'charge': 8.194, 'forces': [1.21e-06, -0.00383027, 0.00172001]}, 'label': 'Er'}, {'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.6833899, 0.16883212, 0.39947276], 'xyz': [3.6481070822186186, 1.1141585825739737, 3.9103356342378643], 'properties': {'magmom': -0.001, 'charge': 8.194, 'forces': [-1.21e-06, 0.00383027, -0.00172001]}, 'label': 'Er'}, {'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.68339183, 0.95715397, 0.80676255], 'xyz': [3.64809937054092, 5.755033532860548, 8.93224929071997], 'properties': {'magmom': -0.0, 'charge': 9.347, 'forces': [6.6e-07, -0.00200645, 0.00101951]}, 'label': 'Sc'}, {'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.18337117, 0.90324103, 0.59962145], 'xyz': [0.9789482400078102, 5.3684835564357725, 6.961196702386709], 'properties': {'magmom': -0.0, 'charge': 9.347, 'forces': [-6.6e-07, 0.00200645, -0.00101951]}, 'label': 'Sc'}, {'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.68336804, 0.7683263, 0.20104149], 'xyz': [3.6470834439763293, 4.448992421907175, 3.114777997571279], 'properties': {'magmom': -0.001, 'charge': 9.347, 'forces': [-9.5e-07, 0.00129222, -0.00326425]}, 'label': 'Sc'}, {'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.68341363, 0.35370497, 0.00916072], 'xyz': [3.6473755137674173, 2.0166486581456957, 0.6763028222265156], 'properties': {'magmom': -0.001, 'charge': 9.349, 'forces': [2.14e-06, -0.00623127, 0.00368142]}, 'label': 'Sc'}, {'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.18339596, 0.0920547, 0.20534651], 'xyz': [0.9791427340921506, 0.6025030975550861, 2.0190866762502004], 'properties': {'magmom': -0.001, 'charge': 9.347, 'forces': [9.5e-07, -0.00129222, 0.00326425]}, 'label': 'Sc'}, {'species': [{'element': 'Sc', 'occu': 1}], 'abc': [0.18334937, 0.50668603, 0.39722328], 'xyz': [0.9788453105054732, 3.0349022236495844, 4.457542316056005], 'properties': {'magmom': -0.001, 'charge': 9.349, 'forces': [-2.14e-06, 0.00623127, -0.00368142]}, 'label': 'Sc'}]}
| 5
|
0.073686
| -0.743789
|
agm003288648
|
Ca5P2
|
['Ca', 'P']
| 15
| 0.0046
| 0
| 14
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.71655518, -0.0, 0.0], [-0.0, 7.61434456, 0.14953037], [-3.35827759, -0.98634428, 7.892997]], 'pbc': [True, True, True], 'a': 6.71655518, 'b': 7.615812655912298, 'c': 8.634251852488086, 'alpha': 95.52416754354107, 'beta': 112.88907544699325, 'gamma': 90.0, 'volume': 404.6555721960675}, 'properties': {}, 'sites': [{'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.18833175, 0.41408848, 0.18194023], 'xyz': [0.6539347938925193, 2.9735566598842844, 1.4979724931964478], 'properties': {'magmom': 0.034, 'charge': 8.13, 'forces': [-0.00509543, 0.0016174, 0.00034882]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.00639153, 0.08591152, 0.81805977], 'xyz': [-2.704342728941929, -0.15272865988428427, 6.469789691803553], 'properties': {'magmom': 0.034, 'charge': 8.13, 'forces': [-0.00509543, -0.0016174, -0.00034882]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.212514, 0.67875087, 0.567094], 'xyz': [-0.4770970641009399, 4.608893071457447, 4.577565109446922], 'properties': {'magmom': -0.012, 'charge': 8.127, 'forces': [8.346e-05, -0.00258801, 0.00141062]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.64542, 0.82124913, 0.432906], 'xyz': [2.88118052589906, 5.826279488542553, 3.5397274455530785], 'properties': {'magmom': -0.012, 'charge': 8.127, 'forces': [8.346e-05, 0.00258801, -0.00141062]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.787486, 0.32124913, 0.432906], 'xyz': [3.8353746541009404, 2.019107208542553, 3.464962260553078], 'properties': {'magmom': -0.012, 'charge': 8.127, 'forces': [-8.346e-05, 0.00258801, -0.00141062]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.35458, 0.17875087, 0.567094], 'xyz': [0.4770970641009399, 0.8017207914574473, 4.502799924446922], 'properties': {'magmom': -0.012, 'charge': 8.127, 'forces': [-8.346e-05, -0.00258801, 0.00141062]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.99360847, 0.91408848, 0.18194023], 'xyz': [6.062620318941929, 6.780728939884284, 1.5727376781964477], 'properties': {'magmom': 0.034, 'charge': 8.13, 'forces': [0.00509543, 0.0016174, 0.00034882]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.81166825, 0.58591152, 0.81805977], 'xyz': [2.7043427961074813, 3.6544436201157158, 6.544554876803552], 'properties': {'magmom': 0.034, 'charge': 8.13, 'forces': [0.00509543, -0.0016174, -0.00034882]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.5852947, 0.25, 1.0], 'xyz': [0.5728865591115455, 0.9172418600000001, 7.9303795925000005], 'properties': {'magmom': 0.028, 'charge': 8.162, 'forces': [-0.00049188, 0.0, -0.0]}, 'label': 'Ca'}, {'species': [{'element': 'Ca', 'occu': 1}], 'abc': [0.4147053, 0.75, 0.0], 'xyz': [2.785391030888454, 5.71075842, 0.11214777749999999], 'properties': {'magmom': 0.028, 'charge': 8.162, 'forces': [0.00049188, -0.0, 0.0]}, 'label': 'Ca'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.19517037, 0.41532221, 0.78647731], 'xyz': [-1.3303365656104662, 2.3866690142923908, 6.2697663321285875], 'properties': {'magmom': 0.001, 'charge': 2.507, 'forces': [-0.00214972, 0.00310157, 0.00061546]}, 'label': 'P'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.40869305, 0.08467779, 0.21352269], 'xyz': [2.027940957223982, 0.4341589857076093, 1.6979958528714123], 'properties': {'magmom': 0.001, 'charge': 2.507, 'forces': [-0.00214972, -0.00310157, -0.00061546]}, 'label': 'P'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.80482963, 0.58467779, 0.21352269], 'xyz': [4.688614155610466, 4.241331265707609, 1.7727610378714123], 'properties': {'magmom': 0.001, 'charge': 2.507, 'forces': [0.00214972, -0.00310157, -0.00061546]}, 'label': 'P'}, {'species': [{'element': 'P', 'occu': 1}], 'abc': [0.59130695, 0.91532221, 0.78647731], 'xyz': [1.3303366327760182, 6.193841294292391, 6.344531517128588], 'properties': {'magmom': 0.001, 'charge': 2.507, 'forces': [0.00214972, 0.00310157, 0.00061546]}, 'label': 'P'}]}
| 4
|
0.094115
| -0.161594
|
agm003334619
|
Er2Mg3Cd4
|
['Er', 'Mg', 'Cd']
| 64
| 0.0238
| 0
| 18
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[6.13318654, 0.0, 0.0], [0.0, 8.1309113, 0.0], [-3.06659327, -0.0, 8.62859383]], 'pbc': [True, True, True], 'a': 6.13318654, 'b': 8.1309113, 'c': 9.157326343792896, 'alpha': 90.0, 'beta': 109.56516012248267, 'gamma': 90.0, 'volume': 430.2941318208582}, 'properties': {}, 'sites': [{'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.09379377, 0.60531734, 0.18758753], 'xyz': [3.066593269866031e-08, 4.921781599891942, 1.61861660394294], 'properties': {'magmom': -0.0, 'charge': 7.828, 'forces': [-0.0, 0.00078558, -0.00034824]}, 'label': 'Er'}, {'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.90620623, 0.39468266, 0.81241247], 'xyz': [3.0665932393340674, 3.2091297001080576, 7.00997722605706], 'properties': {'magmom': -0.0, 'charge': 7.828, 'forces': [0.0, -0.00078558, 0.00034824]}, 'label': 'Er'}, {'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.40620623, 0.10531734, 0.81241247], 'xyz': [-3.066593297991274e-08, 0.8563259498919419, 7.00997722605706], 'properties': {'magmom': -0.0, 'charge': 7.828, 'forces': [0.0, 0.00078558, 0.00034824]}, 'label': 'Er'}, {'species': [{'element': 'Er', 'occu': 1}], 'abc': [0.59379377, 0.89468266, 0.18758753], 'xyz': [3.0665933006659327, 7.274585350108057, 1.61861660394294], 'properties': {'magmom': -0.0, 'charge': 7.828, 'forces': [-0.0, -0.00078558, -0.00034824]}, 'label': 'Er'}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 6.323, 'forces': [-0.0, 0.0, 0.0]}, 'label': 'Mg'}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [3.06659327, 4.06545565, 0.0], 'properties': {'magmom': -0.0, 'charge': 6.323, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Mg'}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.51033636, 0.75, 0.52067272], 'xyz': [1.5332966350000001, 6.098183474999999, 4.492673419241317], 'properties': {'magmom': -0.0, 'charge': 6.305, 'forces': [0.0, -0.0, 0.00498064]}, 'label': 'Mg'}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.98966364, 0.25, 0.47932728], 'xyz': [4.5998899049999995, 2.032727825, 4.135920410758683], 'properties': {'magmom': -0.0, 'charge': 6.305, 'forces': [-0.0, 0.0, -0.00498064]}, 'label': 'Mg'}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.48966364, 0.25, 0.47932728], 'xyz': [1.5332966349999997, 2.032727825, 4.135920410758683], 'properties': {'magmom': -0.0, 'charge': 6.305, 'forces': [-0.0, 0.0, -0.00498064]}, 'label': 'Mg'}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.01033636, 0.75, 0.52067272], 'xyz': [-1.533296635, 6.098183474999999, 4.492673419241317], 'properties': {'magmom': -0.0, 'charge': 6.305, 'forces': [0.0, -0.0, 0.00498064]}, 'label': 'Mg'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.68093599, 0.75, 0.86187198], 'xyz': [1.5332966350000004, 6.098183474999999, 7.436743248877883], 'properties': {'magmom': 0.0, 'charge': 10.381, 'forces': [-0.0, 0.0, -0.00573782]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.81906401, 0.25, 0.13812802], 'xyz': [4.5998899049999995, 2.032727825, 1.1918505811221165], 'properties': {'magmom': 0.0, 'charge': 10.381, 'forces': [0.0, -0.0, 0.00573782]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.31906401, 0.25, 0.13812802], 'xyz': [1.533296635, 2.032727825, 1.1918505811221165], 'properties': {'magmom': 0.0, 'charge': 10.381, 'forces': [0.0, -0.0, 0.00573782]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.18093599, 0.75, 0.86187198], 'xyz': [-1.533296635, 6.098183474999999, 7.436743248877883], 'properties': {'magmom': 0.0, 'charge': 10.381, 'forces': [-0.0, 0.0, -0.00573782]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.16537624, 0.97753911, 0.33075248], 'xyz': [5.4592749968577465e-18, 7.9482837956909425, 2.8539288081851986], 'properties': {'magmom': 0.0, 'charge': 10.374, 'forces': [-0.0, -0.00144535, -0.00044697]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.83462376, 0.02246089, 0.66924752], 'xyz': [3.0665932700000003, 0.182627504309057, 5.774665021814801], 'properties': {'magmom': 0.0, 'charge': 10.374, 'forces': [0.0, 0.00144535, 0.00044697]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.33462376, 0.47753911, 0.66924752], 'xyz': [2.1658532992817356e-16, 3.8828281456909424, 5.774665021814801], 'properties': {'magmom': 0.0, 'charge': 10.374, 'forces': [0.0, -0.00144535, 0.00044697]}, 'label': 'Cd'}, {'species': [{'element': 'Cd', 'occu': 1}], 'abc': [0.66537624, 0.52246089, 0.33075248], 'xyz': [3.06659327, 4.2480831543090565, 2.8539288081851986], 'properties': {'magmom': 0.0, 'charge': 10.374, 'forces': [-0.0, 0.00144535, -0.00044697]}, 'label': 'Cd'}]}
| 5
|
0.003349
| -1.77355
|
agm004826025
|
PmSm(HoSe2)2
|
['Pm', 'Sm', 'Ho', 'Se']
| 10
| 0.0075
| 0
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.05680103, -1.85e-06, -1.67e-06], [4.301e-05, 7.27109994, -0.22660237], [3.756e-05, 2.47694478, 6.63111721]], 'pbc': [True, True, True], 'a': 4.0568010300007655, 'b': 7.274630091860856, 'c': 7.078627755245941, 'alpha': 71.30268636538614, 'beta': 89.99972721983181, 'gamma': 89.99968662944457, 'volume': 197.87776236030678}, 'properties': {}, 'sites': [{'species': [{'element': 'Pm', 'occu': 1}], 'abc': [0.499999, 0.5000015, 0.9999995], 'xyz': [2.028455523244705, 6.1125034931793705, 6.5178115345395105], 'properties': {'magmom': 0.0, 'charge': 9.033, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Pm'}, {'species': [{'element': 'Sm', 'occu': 1}], 'abc': [5e-07, 0.499994, 0.5000045], 'xyz': [4.2313311475e-05, 4.873989879650945, 3.20228861964083], 'properties': {'magmom': -0.0, 'charge': 9.012, 'forces': [0.0, -0.0, 0.0]}, 'label': 'Sm'}, {'species': [{'element': 'Ho', 'occu': 1}], 'abc': [0.0, 1e-06, 0.999999], 'xyz': [3.7560005449999995e-05, 2.47694957415516, 6.6311103522804205], 'properties': {'magmom': 0.0, 'charge': 8.071, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Ho'}, {'species': [{'element': 'Ho', 'occu': 1}], 'abc': [0.5, 1e-06, 0.499999], 'xyz': [2.02841929500545, 1.2384762591551601, 3.31555091228042], 'properties': {'magmom': 0.0, 'charge': 8.091, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Ho'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [3e-06, 0.76286703, 0.74471638], 'xyz': [7.29528612831e-05, 7.391503766076925, 4.765434126989028], 'properties': {'magmom': -0.0, 'charge': 3.938, 'forces': [0.0, 0.00124821, -0.0013368]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.999996, 0.23713447, 0.25528212], 'xyz': [4.056804590345862, 2.3565462951576657, 1.6390687564332713], 'properties': {'magmom': -0.0, 'charge': 3.938, 'forces': [-0.0, -0.00124821, 0.0013368]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.500002, 0.76216655, 0.24667254], 'xyz': [2.0284506744059776, 6.152782491293649, 1.4630049436603498], 'properties': {'magmom': -0.0, 'charge': 3.937, 'forces': [1e-08, 0.00292518, -0.00140381]}, 'label': 'Se'}, {'species': [{'element': 'Se', 'occu': 1}], 'abc': [0.499997, 0.23783445, 0.75332646], 'xyz': [2.028426868798442, 3.5952651728633622, 4.941501368621741], 'properties': {'magmom': -0.0, 'charge': 3.937, 'forces': [-1e-08, -0.00292518, 0.00140381]}, 'label': 'Se'}]}
| 6
|
0.063346
| -0.905924
|
agm002215054
|
LuGePd
|
['Ge', 'Lu', 'Pd']
| 194
| 0
| 0
| 6
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.39519938, 0.0, 0.0], [-2.19759969, 3.80635431, 0.0], [0.0, 0.0, 6.82722894]], 'pbc': [True, True, True], 'a': 4.39519938, 'b': 4.395199373264388, 'c': 6.82722894, 'alpha': 90.0, 'beta': 90.0, 'gamma': 120.00000005069445, 'volume': 114.21739712205941}, 'properties': {}, 'sites': [{'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.66666667, 0.33333333, 0.2367933], 'xyz': [2.197599711975997, 1.2687847573121522, 1.6166420705581022], 'properties': {'magmom': -0.001, 'charge': 12.37, 'forces': [0.0, 0.0, -0.00554402]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.33333333, 0.66666667, 0.7367933], 'xyz': [-2.1975997018233982e-08, 2.537569552687848, 5.030256540558102], 'properties': {'magmom': 0.001, 'charge': 12.37, 'forces': [-0.0, -0.0, -0.00554402]}, 'label': 'Ge'}, {'species': [{'element': 'Lu', 'occu': 1}], 'abc': [0.0, 0.0, 0.98766307], 'xyz': [0.0, 0.0, 6.743001894473246], 'properties': {'magmom': -0.0, 'charge': 7.895, 'forces': [-0.0, 0.0, -0.0022492]}, 'label': 'Lu'}, {'species': [{'element': 'Lu', 'occu': 1}], 'abc': [0.0, 0.0, 0.48766307], 'xyz': [0.0, 0.0, 3.329387424473246], 'properties': {'magmom': 0.0, 'charge': 7.886, 'forces': [-0.0, 0.0, -0.0022492]}, 'label': 'Lu'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.33333333, 0.66666667, 0.23864363], 'xyz': [-2.1975997018233982e-08, 2.537569552687848, 1.6292746970826522], 'properties': {'magmom': 0.002, 'charge': 8.677, 'forces': [-0.0, 0.0, 0.00779321]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.66666667, 0.33333333, 0.73864363], 'xyz': [2.197599711975997, 1.2687847573121522, 5.042889167082652], 'properties': {'magmom': -0.002, 'charge': 8.676, 'forces': [-0.0, 0.0, 0.00779321]}, 'label': 'Pd'}]}
| 3
|
0.020824
| -0.274419
|
agm007902268
|
NbPd7
|
['Nb', 'Pd']
| 12
| 0
| 0
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[1.98109206, 4.45172409, -0.00025562], [-1.98109206, 4.45172409, -0.00025562], [0.0, 3.50662725, 7.05239552]], 'pbc': [True, True, True], 'a': 4.872635138097553, 'b': 4.872635138097553, 'c': 7.876085146883485, 'alpha': 66.00116933993408, 'beta': 66.00116933993408, 'gamma': 47.97973596092885, 'volume': 124.39758605685627}, 'properties': {}, 'sites': [{'species': [{'element': 'Nb', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [0.0, 1.753313625, 3.52619776], 'properties': {'magmom': -0.0, 'charge': 9.469, 'forces': [0.0, -0.0, 0.0]}, 'label': 'Nb'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.75163673, 0.75163673, 0.87113617], 'xyz': [-9.955170473342605e-17, 9.746908507922283, 6.143212555856113], 'properties': {'magmom': 0.0, 'charge': 8.543, 'forces': [0.0, 0.00224924, 0.00034354]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.50014909, 0.50014909, 0.2559457], 'xyz': [-1.1425386692343411e-17, 5.350557671229481, 1.8047746118224923], 'properties': {'magmom': -0.0, 'charge': 8.593, 'forces': [0.0, -0.00340781, -0.00316592]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.25036548, 0.25036548, 0.62427955], 'xyz': [-1.5161787293206432e-17, 4.418231758888564, 4.402538304799621], 'properties': {'magmom': 0.0, 'charge': 8.608, 'forces': [0.0, 0.00188881, -4.654e-05]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.0, 'charge': 8.524, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.74963452, 0.74963452, 0.37572045], 'xyz': [-9.691011668612077e-17, 7.991843671111436, 2.649345975200379], 'properties': {'magmom': 0.0, 'charge': 8.608, 'forces': [0.0, -0.00188881, 4.654e-05]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.49985091, 0.49985091, 0.7440543], 'xyz': [1.0375785175531859e-17, 7.059517758770518, 5.247109668177507], 'properties': {'magmom': -0.0, 'charge': 8.593, 'forces': [0.0, 0.00340781, 0.00316592]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.24836327, 0.24836327, 0.12886383], 'xyz': [-1.1995398487495379e-17, 2.663166922077716, 0.9086717241438869], 'properties': {'magmom': 0.0, 'charge': 8.543, 'forces': [0.0, -0.00224924, -0.00034354]}, 'label': 'Pd'}]}
| 5
|
0.037235
| -0.329332
|
agm006455123
|
Hf2Ti4Sn2H
|
['Hf', 'Ti', 'Sn', 'H']
| 139
| 0
| 0
| 9
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[-3.08158358, 3.08158358, 4.05910697], [3.08158358, -3.08158358, 4.05910697], [3.08158358, 3.08158358, -4.05910697]], 'pbc': [True, True, True], 'a': 5.955557414294134, 'b': 5.955557414294134, 'c': 5.955557414294134, 'alpha': 117.67997442760915, 'beta': 117.67997442760915, 'gamma': 94.0676852167228, 'volume': 154.18367412130536}, 'properties': {}, 'sites': [{'species': [{'element': 'Hf', 'occu': 1}], 'abc': [0.73682408, 0.73682408, 0.0], 'xyz': [-1.0869021319587093e-17, 1.0869021319587093e-17, 5.981695517583676], 'properties': {'magmom': 0.0, 'charge': 8.405, 'forces': [0.0, 0.0, -0.00078297]}, 'label': 'Hf'}, {'species': [{'element': 'Hf', 'occu': 1}], 'abc': [0.26317592, 0.26317592, 0.0], 'xyz': [1.0869021319587093e-17, -1.0869021319587093e-17, 2.136518422416325], 'properties': {'magmom': 0.0, 'charge': 8.405, 'forces': [-0.0, 0.0, 0.00078297]}, 'label': 'Hf'}, {'species': [{'element': 'Ti', 'occu': 1}], 'abc': [0.75631692, 0.24368308, 0.0], 'xyz': [-1.579724023896347, 1.579724023896347, 4.05910697], 'properties': {'magmom': -0.0, 'charge': 8.564, 'forces': [-0.00045069, 0.00045069, 0.0]}, 'label': 'Ti'}, {'species': [{'element': 'Ti', 'occu': 1}], 'abc': [0.75631692, 0.75631692, 0.51263383], 'xyz': [1.5797239930805114, 1.5797239930805114, 4.059107010591069], 'properties': {'magmom': -0.0, 'charge': 8.564, 'forces': [0.00045069, 0.00045069, -0.0]}, 'label': 'Ti'}, {'species': [{'element': 'Ti', 'occu': 1}], 'abc': [0.24368308, 0.75631692, 0.0], 'xyz': [1.579724023896347, -1.579724023896347, 4.05910697], 'properties': {'magmom': -0.0, 'charge': 8.564, 'forces': [0.00045069, -0.00045069, -0.0]}, 'label': 'Ti'}, {'species': [{'element': 'Ti', 'occu': 1}], 'abc': [0.24368308, 0.24368308, 0.48736617], 'xyz': [1.5018595869194886, 1.5018595869194886, -4.059106968102838e-08], 'properties': {'magmom': -0.0, 'charge': 8.564, 'forces': [-0.00045069, -0.00045069, 0.0]}, 'label': 'Ti'}, {'species': [{'element': 'Sn', 'occu': 1}], 'abc': [0.75, 0.25, 0.5], 'xyz': [0.0, 3.08158358, 2.029553485], 'properties': {'magmom': 0.0, 'charge': 12.507, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Sn'}, {'species': [{'element': 'Sn', 'occu': 1}], 'abc': [0.25, 0.75, 0.5], 'xyz': [3.08158358, 0.0, 2.029553485], 'properties': {'magmom': 0.0, 'charge': 12.507, 'forces': [-0.0, 0.0, 0.0]}, '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': 0.552, 'forces': [-0.0, 0.0, 0.0]}, 'label': 'H'}]}
| 4
|
0.058478
| -0.349539
|
agm005552644
|
K2Ge2Pd3
|
['K', 'Ge', 'Pd']
| 12
| 0.0236
| 0
| 7
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.13999251, 1e-08, 1e-08], [-2.06999521, 5.43918199, -3.13609956], [-1.01e-06, -0.39999796, 7.86831771]], 'pbc': [True, True, True], 'a': 4.13999251, 'b': 6.6109531340038625, 'c': 7.8784784034421795, 'alpha': 121.03352061265363, 'beta': 90.00000721397583, 'gamma': 108.24711586380427, 'volume': 171.9867922271213}, 'properties': {}, 'sites': [{'species': [{'element': 'K', 'occu': 1}], 'abc': [0.85836113, 0.71672326, 0.24612922], 'xyz': [2.0699946853890396, 3.7999370702933075, -0.31109259106966786], 'properties': {'magmom': 0.0, 'charge': 7.57, 'forces': [-0.0, -0.0023537, 0.00095283]}, 'label': 'K'}, {'species': [{'element': 'K', 'occu': 1}], 'abc': [0.14163887, 0.28327674, 0.75387078], 'xyz': [1.6046109604403608e-06, 1.2392469697066926, 5.043310751069668], 'properties': {'magmom': 0.0, 'charge': 7.57, 'forces': [0.0, 0.0023537, -0.00095283]}, 'label': 'K'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.88259378, 0.76518655, 0.77222283], 'xyz': [2.0699983653711036, 3.853101353910745, 3.6763933754083395], 'properties': {'magmom': -0.0, 'charge': 12.293, 'forces': [-0.0, -0.0003142, 0.00443852]}, 'label': 'Ge'}, {'species': [{'element': 'Ge', 'occu': 1}], 'abc': [0.11740622, 0.23481345, 0.22777717], 'xyz': [-2.0753711040121395e-06, 1.1860826860892546, 1.0558247845916608], 'properties': {'magmom': -0.0, 'charge': 12.293, 'forces': [0.0, 0.0003142, -0.00443852]}, 'label': 'Ge'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [2.069996255, 5e-09, 5e-09], 'properties': {'magmom': -0.0, 'charge': 8.584, 'forces': [-0.0, -0.0, 0.0]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.66355923, 0.32711846, 0.42355823], 'xyz': [2.069996169044978, 1.6098344149229167, 2.306814670486968], 'properties': {'magmom': 0.0, 'charge': 8.646, 'forces': [0.0, 0.00503406, -0.0014635]}, 'label': 'Pd'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.33644077, 0.67288154, 0.57644177], 'xyz': [1.2095502149429273e-07, 3.429349625077083, 2.425403489513032], 'properties': {'magmom': 0.0, 'charge': 8.646, 'forces': [-0.0, -0.00503406, 0.0014635]}, 'label': 'Pd'}]}
| 4
|
0.047798
| -3.459025
|
agm005150172
|
Ba2YTmO5
|
['Ba', 'Y', 'Tm', 'O']
| 36
| 3.2018
| 3.1287
| 18
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.68427121, 0.0, 0.0], [-1.8421356, 7.16095455, 0.0], [0.0, 0.0, 12.35535423]], 'pbc': [True, True, True], 'a': 3.68427121, 'b': 7.3941012730387365, 'c': 12.35535423, 'alpha': 90.0, 'beta': 90.0, 'gamma': 104.42638129795985, 'volume': 325.97005886346574}, 'properties': {}, 'sites': [{'species': [{'element': 'Ba', 'occu': 1}], 'abc': [0.84843978, 0.69687956, 0.79590236], 'xyz': [1.842135608484398, 4.990322855983997, 9.833655590292983], 'properties': {'magmom': 0.0, 'charge': 7.938, 'forces': [0.0, -0.004842, 0.00048264]}, 'label': 'Ba'}, {'species': [{'element': 'Ba', 'occu': 1}], 'abc': [0.08940269, 0.17880538, 0.67334556], 'xyz': [8.940268992757e-10, 1.280417199475479, 8.31942291299772], 'properties': {'magmom': 0.0, 'charge': 7.974, 'forces': [0.0, -0.00231709, -0.00236727]}, 'label': 'Ba'}, {'species': [{'element': 'Ba', 'occu': 1}], 'abc': [0.15156022, 0.30312044, 0.29590236], 'xyz': [1.515602183592687e-09, 2.1706316940160018, 3.6559784752929825], 'properties': {'magmom': 0.0, 'charge': 7.938, 'forces': [-0.0, 0.004842, 0.00048264]}, 'label': 'Ba'}, {'species': [{'element': 'Ba', 'occu': 1}], 'abc': [0.91059731, 0.82119462, 0.17334556], 'xyz': [1.842135609105973, 5.880537350524521, 2.141745797997719], 'properties': {'magmom': 0.0, 'charge': 7.974, 'forces': [-0.0, 0.00231709, -0.00236727]}, 'label': 'Ba'}, {'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.77706426, 0.55412852, 0.52342533], 'xyz': [1.8421356077706426, 3.968089146578766, 6.467105365104646], 'properties': {'magmom': 0.0, 'charge': 9.1, 'forces': [-0.0, 0.00108354, 0.0016773]}, 'label': 'Y'}, {'species': [{'element': 'Y', 'occu': 1}], 'abc': [0.22293574, 0.44587148, 0.02342533], 'xyz': [2.2293573378773983e-09, 3.1928654034212336, 0.2894282501046459], 'properties': {'magmom': 0.0, 'charge': 9.1, 'forces': [0.0, -0.00108354, 0.0016773]}, 'label': 'Y'}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.53138282, 0.06276564, 0.95103482], 'xyz': [1.8421356053138283, 0.449461895341662, 11.750372086164287], 'properties': {'magmom': 0.0, 'charge': 9.163, 'forces': [0.0, -0.00128144, 0.00135007]}, 'label': 'Tm'}, {'species': [{'element': 'Tm', 'occu': 1}], 'abc': [0.46861718, 0.93723436, 0.45103482], 'xyz': [4.68617176650971e-09, 6.711492654658338, 5.572694971164289], 'properties': {'magmom': 0.0, 'charge': 9.163, 'forces': [-0.0, 0.00128144, 0.00135007]}, 'label': 'Tm'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.3788288, 0.7576576, 0.99905831], 'xyz': [3.7882880070731285e-09, 5.42555163806208, 12.34371931647515], 'properties': {'magmom': -0.0, 'charge': 4.977, 'forces': [0.0, -0.00018217, -0.002559]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.68962133, 0.37924266, 0.91352058], 'xyz': [1.8421356068962136, 2.715739451681103, 11.286870362295053], 'properties': {'magmom': 0.0, 'charge': 4.986, 'forces': [-0.0, 0.00117589, 0.00404095]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.49173816, 0.98347631, 0.78584728], 'xyz': [2.333873749414658e-08, 7.04262915691171, 9.709421515081994], 'properties': {'magmom': -0.0, 'charge': 4.995, 'forces': [-0.0, 0.00035743, -0.00153001]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.27067482, 0.54134964, 0.64840193], 'xyz': [2.7067481390395e-09, 3.8765801676988616, 8.011235528565663], 'properties': {'magmom': 0.0, 'charge': 4.961, 'forces': [-0.0, 0.00044225, 0.00024037]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.94033341, 0.88066682, 0.53343385], 'xyz': [1.842135609403334, 6.3064150717130305, 6.590764175022685], 'properties': {'magmom': 0.0, 'charge': 5.049, 'forces': [-0.0, 0.00270547, -0.00133506]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.6211712, 0.2423424, 0.49905831], 'xyz': [1.842135606211712, 1.73540291193792, 6.166042201475151], 'properties': {'magmom': -0.0, 'charge': 4.977, 'forces': [-0.0, 0.00018217, -0.002559]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.31037867, 0.62075734, 0.41352058], 'xyz': [3.1037867839791294e-09, 4.445215098318897, 5.109193247295053], 'properties': {'magmom': 0.0, 'charge': 4.986, 'forces': [0.0, -0.00117589, 0.00404095]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.50826184, 0.01652369, 0.28584728], 'xyz': [1.842135586661262, 0.1183253930882895, 3.531744400081994], 'properties': {'magmom': -0.0, 'charge': 4.995, 'forces': [0.0, -0.00035743, -0.00153001]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.72932518, 0.45865036, 0.14840193], 'xyz': [1.842135607293252, 3.2843743823011375, 1.8335584135656637], 'properties': {'magmom': 0.0, 'charge': 4.961, 'forces': [0.0, -0.00044225, 0.00024037]}, 'label': 'O'}, {'species': [{'element': 'O', 'occu': 1}], 'abc': [0.05966659, 0.11933318, 0.03343385], 'xyz': [5.966658902322e-10, 0.854539478286969, 0.4130870600226855], 'properties': {'magmom': 0.0, 'charge': 5.049, 'forces': [0.0, -0.00270547, -0.00133506]}, 'label': 'O'}]}
| 9
|
0.065833
| -3.37253
|
agm005649261
|
Mg2ZnF6
|
['Mg', 'Zn', 'F']
| 164
| 5.4015
| 5.3607
| 27
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.460502, 0.0, 0.0], [0.0, 7.88682318, -4.5534598], [0.0, -0.0, 9.1069186]], 'pbc': [True, True, True], 'a': 4.460502, 'b': 9.106919129035974, 'c': 9.1069186, 'alpha': 120.00000171071737, 'beta': 90.0, 'gamma': 90.0, 'volume': 320.3740249169949}, 'properties': {}, 'sites': [{'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.0, 1.0, 0.33960135], 'xyz': [0.0, 7.88682318, -1.4607379490998895], 'properties': {'magmom': -0.0, 'charge': 6.238, 'forces': [-0.0, -0.0, 0.00763101]}, 'label': 'Mg'}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.0, 0.66039865, 0.66039865], 'xyz': [0.0, 5.208447380860707, 3.00709804435062], 'properties': {'magmom': -0.0, 'charge': 6.238, 'forces': [-0.0, -0.00660865, -0.0038155]}, 'label': 'Mg'}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.0, 0.33960135, 0.0], 'xyz': [0.0, 2.6783757991392934, -1.54636109525073], 'properties': {'magmom': -0.0, 'charge': 6.238, 'forces': [-0.0, 0.00660865, -0.0038155]}, 'label': 'Mg'}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.0, 0.0, 0.66039865], 'xyz': [0.0, 0.0, 6.01419674909989], 'properties': {'magmom': -0.0, 'charge': 6.238, 'forces': [-0.0, 0.0, -0.00763101]}, 'label': 'Mg'}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.0, 0.33960135, 0.33960135], 'xyz': [0.0, 2.6783757991392934, 1.5463607556493801], 'properties': {'magmom': -0.0, 'charge': 6.238, 'forces': [-0.0, 0.00660865, 0.0038155]}, 'label': 'Mg'}, {'species': [{'element': 'Mg', 'occu': 1}], 'abc': [0.0, 0.66039865, 0.0], 'xyz': [0.0, 5.208447380860707, -3.0070987047492697], 'properties': {'magmom': -0.0, 'charge': 6.238, 'forces': [-0.0, -0.00660865, 0.0038155]}, 'label': 'Mg'}, {'species': [{'element': 'Zn', 'occu': 1}], 'abc': [0.50433867, 0.666667, 0.333333], 'xyz': [2.24960364621234, 5.25788474894106, -4.886792799946884e-06], 'properties': {'magmom': 0.0, 'charge': 10.49, 'forces': [0.0131982, 0.0, -0.0]}, 'label': 'Zn'}, {'species': [{'element': 'Zn', 'occu': 1}], 'abc': [0.49566133, 0.333333, 0.666667], 'xyz': [2.21089835378766, 2.62893843105894, 4.5534636867928], 'properties': {'magmom': 0.0, 'charge': 10.49, 'forces': [-0.0131982, -0.0, 0.0]}, 'label': 'Zn'}, {'species': [{'element': 'Zn', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.0, 'charge': 10.623, 'forces': [-0.0, 0.0, 0.0]}, 'label': 'Zn'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.23690829, 0.89140139, 0.44570019], 'xyz': [1.05672990136158, 7.03032514533622, -5.044694587263105e-06], 'properties': {'magmom': 0.0, 'charge': 6.13, 'forces': [-0.00063452, 0.00228756, -0.0]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.23690829, 0.55429981, 0.10859861], 'xyz': [1.05672990136158, 4.371664590177596, -1.5349832006394915], 'properties': {'magmom': 0.0, 'charge': 6.13, 'forces': [-0.00063452, -0.00114378, -0.00198108]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.23690829, 0.55429981, 0.44570019], 'xyz': [1.05672990136158, 4.371664590177596, 1.5349734483518966], 'properties': {'magmom': 0.0, 'charge': 6.13, 'forces': [-0.00063452, -0.00114378, 0.00198108]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.76309171, 0.44570019, 0.55429981], 'xyz': [3.4037720986384197, 3.5151585898224043, 3.018485351648104], 'properties': {'magmom': 0.0, 'charge': 6.13, 'forces': [0.00063452, 0.00114378, -0.00198108]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.76309171, 0.44570019, 0.89140139], 'xyz': [3.4037720986384197, 3.5151585898224043, 6.088442000639492], 'properties': {'magmom': 0.0, 'charge': 6.13, 'forces': [0.00063452, 0.00114378, 0.00198108]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.76309171, 0.10859861, 0.55429981], 'xyz': [3.4037720986384197, 0.8564980346637798, 4.553463844694588], 'properties': {'magmom': 0.0, 'charge': 6.13, 'forces': [0.00063452, -0.00228756, 0.0]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.75982246, 0.44342051, 0.22171026], 'xyz': [3.3891896024749197, 3.497179156755422, -1.7617566175549409e-07], 'properties': {'magmom': 0.0, 'charge': 6.12, 'forces': [-0.00266736, -0.00382307, 0.0]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.75982246, 0.77828974, 0.55657949], 'xyz': [3.3891896024749197, 6.138233562188173, 1.5248130660170622], 'properties': {'magmom': 0.0, 'charge': 6.12, 'forces': [-0.00266736, 0.00191153, 0.00331087]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.75982246, 0.77828974, 0.22171026], 'xyz': [3.3891896024749197, 6.138233562188173, -1.5248137532376156], 'properties': {'magmom': 0.0, 'charge': 6.12, 'forces': [-0.00266736, 0.00191153, -0.00331087]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.78682446, 0.76971773, 0.88485886], 'xyz': [3.5096320774789196, 6.070627635020982, 4.553458869606542], 'properties': {'magmom': 0.0, 'charge': 6.125, 'forces': [-0.00307025, 0.00124752, -0.0]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.78682446, 0.11514114, 0.23028227], 'xyz': [3.5096320774789196, 0.9080978119236253, 1.5728713355970503], 'properties': {'magmom': 0.0, 'charge': 6.125, 'forces': [-0.00307025, -0.00062376, -0.00108038]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.78682446, 0.11514114, 0.88485886], 'xyz': [3.5096320774789196, 0.9080978119236253, 7.534047058192624], 'properties': {'magmom': 0.0, 'charge': 6.125, 'forces': [-0.00307025, -0.00062376, 0.00108038]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.21317554, 0.88485886, 0.11514114], 'xyz': [0.9508699225210799, 6.9787253680763754, -2.9805882581926237], 'properties': {'magmom': 0.0, 'charge': 6.125, 'forces': [0.00307025, 0.00062376, -0.00108038]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.21317554, 0.88485886, 0.76971773], 'xyz': [0.9508699225210799, 6.9787253680763754, 2.98058746440295], 'properties': {'magmom': 0.0, 'charge': 6.125, 'forces': [0.00307025, 0.00062376, 0.00108038]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.21317554, 0.23028227, 0.11514114], 'xyz': [0.9508699225210799, 1.8161955449790188, -6.960654196615327e-08], 'properties': {'magmom': 0.0, 'charge': 6.125, 'forces': [0.00307025, -0.00124752, 0.0]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.24017754, 0.55657949, 0.77828974], 'xyz': [1.07131239752508, 4.389644023244578, 4.553458976175662], 'properties': {'magmom': 0.0, 'charge': 6.12, 'forces': [0.00266736, 0.00382307, -0.0]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.24017754, 0.22171026, 0.44342051], 'xyz': [1.07131239752508, 1.7485896178118268, 3.028645733982938], 'properties': {'magmom': 0.0, 'charge': 6.12, 'forces': [0.00266736, -0.00191153, -0.00331087]}, 'label': 'F'}, {'species': [{'element': 'F', 'occu': 1}], 'abc': [0.24017754, 0.22171026, 0.77828974], 'xyz': [1.07131239752508, 1.7485896178118268, 6.078272553237616], 'properties': {'magmom': 0.0, 'charge': 6.12, 'forces': [0.00266736, -0.00191153, 0.00331087]}, 'label': 'F'}]}
| 6
|
0.055765
| -0.221247
|
agm005211248
|
TaNbCrTc
|
['Ta', 'Nb', 'Cr', 'Tc']
| 99
| 0
| 0
| 4
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[3.14517313, 0.0, 0.0], [0.0, 3.14517313, 0.0], [0.0, 0.0, 6.30732945]], 'pbc': [True, True, True], 'a': 3.14517313, 'b': 3.14517313, 'c': 6.30732945, 'alpha': 90.0, 'beta': 90.0, 'gamma': 90.0, 'volume': 62.39282206643302}, 'properties': {}, 'sites': [{'species': [{'element': 'Ta', 'occu': 1}], 'abc': [0.0, 0.0, 0.86271928], 'xyz': [0.0, 0.0, 5.441454721826796], 'properties': {'magmom': -0.001, 'charge': 8.899, 'forces': [0.0, 0.0, 0.00058386]}, 'label': 'Ta'}, {'species': [{'element': 'Nb', 'occu': 1}], 'abc': [0.0, 0.0, 0.35065472], 'xyz': [0.0, 0.0, 2.211694842237504], 'properties': {'magmom': -0.001, 'charge': 9.846, 'forces': [-0.0, -0.0, -0.00129191]}, 'label': 'Nb'}, {'species': [{'element': 'Cr', 'occu': 1}], 'abc': [0.5, 0.5, 0.10675485], 'xyz': [1.572586565, 1.572586565, 0.6733380093353325], 'properties': {'magmom': 0.005, 'charge': 10.898, 'forces': [-0.0, 0.0, -0.00105564]}, 'label': 'Cr'}, {'species': [{'element': 'Tc', 'occu': 1}], 'abc': [0.5, 0.5, 0.60783114], 'xyz': [1.572586565, 1.572586565, 3.833791249949073], 'properties': {'magmom': 0.001, 'charge': 11.535, 'forces': [-0.0, 0.0, 0.00176369]}, 'label': 'Tc'}]}
| 4
|
0.024326
| -1.42018
|
agm004832395
|
LiLa2HoTe4
|
['Li', 'La', 'Ho', 'Te']
| 10
| 0.0016
| 0
| 8
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.45030876, 0.0, 0.0], [0.0, 7.73341841, 0.14693312], [0.0, -2.69269384, 7.19734378]], 'pbc': [True, True, True], 'a': 4.45030876, 'b': 7.734814131307866, 'c': 7.68455318177177, 'alpha': 109.42351775964497, 'beta': 90.0, 'gamma': 90.0, 'volume': 249.4652475162967}, 'properties': {}, 'sites': [{'species': [{'element': 'Li', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 2.143, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Li'}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.5, 0.0, 0.5], 'xyz': [2.22515438, -1.34634692, 3.59867189], 'properties': {'magmom': 0.0, 'charge': 8.512, 'forces': [0.0, 0.0, -0.0]}, 'label': 'La'}, {'species': [{'element': 'La', 'occu': 1}], 'abc': [0.0, 0.5, 0.5], 'xyz': [0.0, 2.520362285, 3.67213845], 'properties': {'magmom': 0.001, 'charge': 8.485, 'forces': [0.0, -0.0, -0.0]}, 'label': 'La'}, {'species': [{'element': 'Ho', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [2.22515438, 3.866709205, 0.07346656], 'properties': {'magmom': 0.0, 'charge': 7.913, 'forces': [0.0, 0.0, -0.0]}, 'label': 'Ho'}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.5, 0.23984987, 0.22797374], 'xyz': [2.22515438, 1.240995914914345, 1.6760472693230315], 'properties': {'magmom': -0.0, 'charge': 3.478, 'forces': [0.0, 0.00053008, 0.00463776]}, 'label': 'Te'}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.5, 0.76015013, 0.77202626], 'xyz': [2.22515438, 3.7997286550856546, 5.668229630676968], 'properties': {'magmom': -0.0, 'charge': 3.478, 'forces': [0.0, -0.00053008, -0.00463776]}, 'label': 'Te'}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.0, 0.25227445, 0.77071001], 'xyz': [0.0, -0.12434222035071395, 5.584132368692021], 'properties': {'magmom': -0.0, 'charge': 3.493, 'forces': [-0.0, -9.752e-05, -0.00381892]}, 'label': 'Te'}, {'species': [{'element': 'Te', 'occu': 1}], 'abc': [0.0, 0.74772555, 0.22928999], 'xyz': [0.0, 5.165066790350713, 1.7601445313079782], 'properties': {'magmom': -0.0, 'charge': 3.493, 'forces': [0.0, 9.752e-05, 0.00381892]}, 'label': 'Te'}]}
| 6
|
0.074103
| -0.973582
|
agm004706370
|
Cs4Rb(InI4)3
|
['Cs', 'Rb', 'In', 'I']
| 229
| 0
| 0
| 20
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[10.8967616, 0.0, 0.0], [-3.63225387, 10.27356536, -0.0], [-3.63225387, -5.13678268, 8.89716859]], 'pbc': [True, True, True], 'a': 10.8967616, 'b': 10.896761600692285, 'c': 10.896761601345627, 'alpha': 109.47122061597305, 'beta': 109.47122065057921, 'gamma': 109.47122065179376, 'volume': 996.0255009741311}, 'properties': {}, 'sites': [{'species': [{'element': 'Cs', 'occu': 1}], 'abc': [0.5, 0.5, 0.5], 'xyz': [1.81612693, 2.56839134, 4.448584295], 'properties': {'magmom': -0.0, 'charge': 6.55, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'Cs'}, {'species': [{'element': 'Cs', 'occu': 1}], 'abc': [0.0, 0.0, 0.5], 'xyz': [-1.816126935, -2.56839134, 4.448584295], 'properties': {'magmom': -0.0, 'charge': 6.55, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'Cs'}, {'species': [{'element': 'Cs', 'occu': 1}], 'abc': [0.5, 0.0, 0.0], 'xyz': [5.4483808, 0.0, 0.0], 'properties': {'magmom': -0.0, 'charge': 6.55, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'Cs'}, {'species': [{'element': 'Cs', 'occu': 1}], 'abc': [0.0, 0.5, 0.0], 'xyz': [-1.816126935, 5.13678268, 0.0], 'properties': {'magmom': -0.0, 'charge': 6.55, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'Cs'}, {'species': [{'element': 'Rb', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.0, 'charge': 7.332, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'Rb'}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.5, 0.0, 0.5], 'xyz': [3.632253865, -2.56839134, 4.448584295], 'properties': {'magmom': -0.0, 'charge': 11.186, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'In'}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.5, 0.5, 0.0], 'xyz': [3.632253865, 5.13678268, 0.0], 'properties': {'magmom': -0.0, 'charge': 11.186, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'In'}, {'species': [{'element': 'In', 'occu': 1}], 'abc': [0.0, 0.5, 0.5], 'xyz': [-3.63225387, 2.56839134, 4.448584295], 'properties': {'magmom': -0.0, 'charge': 11.186, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'In'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.25, 0.5, 0.75], 'xyz': [-1.8161269375, 1.28419567, 6.6728764425], 'properties': {'magmom': -0.0, 'charge': 4.293, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.7326219, 0.0, 0.7326219], 'xyz': [5.322137455717287, -3.763319486908692, 6.518260557026121], 'properties': {'magmom': -0.0, 'charge': 4.321, 'forces': [-0.002429, 0.00171756, -0.00297491]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.2673781, 0.0, 0.2673781], 'xyz': [1.9423702742827131, -1.373463193091308, 2.378908032973879], 'properties': {'magmom': -0.0, 'charge': 4.321, 'forces': [0.002429, -0.00171756, 0.00297491]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.75, 0.5, 0.25], 'xyz': [5.4483807975000005, 3.8525870099999997, 2.2242921475], 'properties': {'magmom': -0.0, 'charge': 4.293, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.7326219, 0.7326219, 0.0], 'xyz': [5.322137455717287, 7.526638973817384, 0.0], 'properties': {'magmom': -0.0, 'charge': 4.321, 'forces': [-0.002429, -0.00343512, -0.0]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.2673781, 0.2673781, 0.0], 'xyz': [1.9423702742827131, 2.746926386182616, 0.0], 'properties': {'magmom': -0.0, 'charge': 4.321, 'forces': [0.002429, 0.00343512, 0.0]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.75, 0.25, 0.5], 'xyz': [5.4483807975000005, 0.0, 4.448584295], 'properties': {'magmom': -0.0, 'charge': 4.293, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.25, 0.75, 0.5], 'xyz': [-1.8161269375, 5.13678268, 4.448584295], 'properties': {'magmom': -0.0, 'charge': 4.293, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.5, 0.25, 0.75], 'xyz': [1.8161269299999998, -1.28419567, 6.6728764425], 'properties': {'magmom': -0.0, 'charge': 4.293, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.0, 0.7326219, 0.7326219], 'xyz': [-5.322137463043506, 3.763319486908692, 6.518260557026121], 'properties': {'magmom': -0.0, 'charge': 4.321, 'forces': [0.002429, -0.00171756, -0.00297491]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.5, 0.75, 0.25], 'xyz': [1.8161269299999998, 6.4209783499999995, 2.2242921475], 'properties': {'magmom': -0.0, 'charge': 4.293, 'forces': [-0.0, 0.0, -0.0]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.0, 0.2673781, 0.2673781], 'xyz': [-1.9423702769564941, 1.373463193091308, 2.378908032973879], 'properties': {'magmom': -0.0, 'charge': 4.321, 'forces': [-0.002429, 0.00171756, 0.00297491]}, 'label': 'I'}]}
| 5
|
0.028845
| -1.089781
|
agm005848007
|
Tb2PdI2
|
['Tb', 'Pd', 'I']
| 166
| 0.0118
| 0
| 5
|
{'@module': 'pymatgen.core.structure', '@class': 'Structure', 'charge': 0, 'lattice': {'matrix': [[4.05487977, -0.0, 0.74993985], [1.95809035, 3.55076533, 0.74993987], [-0.12800251, -0.07558806, 12.02931877]], 'pbc': [True, True, True], 'a': 4.123646411584446, 'b': 4.123646693899557, 'c': 12.030237249017791, 'alpha': 80.13154360476146, 'beta': 80.13154185145386, 'gamma': 59.99999884954141, 'volume': 173.65696002487226}, 'properties': {}, 'sites': [{'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.62137956, 0.62137956, 0.13586233], 'xyz': [3.7189460082042998, 2.1961034284668752, 2.566325876871457], 'properties': {'magmom': -0.0, 'charge': 7.72, 'forces': [0.00037973, 0.00022423, -0.00205315]}, 'label': 'Tb'}, {'species': [{'element': 'Tb', 'occu': 1}], 'abc': [0.37862044, 0.37862044, 0.86413767], 'xyz': [2.166021601795701, 1.2790738415331249, 10.962872613128543], 'properties': {'magmom': -0.0, 'charge': 7.72, 'forces': [-0.00037973, -0.00022423, 0.00205315]}, 'label': 'Tb'}, {'species': [{'element': 'Pd', 'occu': 1}], 'abc': [0.0, 0.0, 0.0], 'xyz': [0.0, 0.0, 0.0], 'properties': {'magmom': 0.0, 'charge': 8.716, 'forces': [0.0, 0.0, 0.0]}, 'label': 'Pd'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.2274259, 0.2274259, 0.3177213], 'xyz': [1.3268360173336449, 0.783520064176369, 4.1630822929315485], 'properties': {'magmom': 0.0, 'charge': 4.329, 'forces': [-0.00050542, -0.00029846, 0.00273277]}, 'label': 'I'}, {'species': [{'element': 'I', 'occu': 1}], 'abc': [0.7725741, 0.7725741, 0.6822787], 'xyz': [4.558131592666355, 2.691657205823631, 9.36611619706845], 'properties': {'magmom': 0.0, 'charge': 4.329, 'forces': [0.00050542, 0.00029846, -0.00273277]}, 'label': 'I'}]}
| 3
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.