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materialsproject
Grain Boundaries API
Sample document:
{
"material_id" : "mp-91",
"sigma" : NumberInt(3),
"type" : "tilt",
"rotation_axis" : [
NumberInt(1),
NumberInt(1),
NumberInt(0)
],
"gb_plane" : [
NumberInt(1),
NumberInt(-1),
NumberInt(-2)
],
"rotation_angle" : 109.47122063449069,
"gb_energy" : 0.6654087235291888,
"initial_structure" : {
"@module" : "pymatgen.analysis.gb.grain",
"@class" : "GrainBoundary",
"charge" : null,
"lattice" : {
"matrix" : [
[
-1.5950455,
1.5950455,
-1.5950455
],
[
-3.1900910000000002,
-3.190091,
0.0
],
[
-12.760364000000001,
12.760364000000001,
25.520728
]
],
"a" : 2.7626998463841033,
"b" : 4.5114699574043495,
"c" : 31.256380732179725,
"alpha" : 90.0,
"beta" : 90.0,
"gamma" : 90.0,
"volume" : 389.57444585459905
},
"sites" : [
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.00000000000000004982853252972633,
-0.00000000000000003062726792234917,
0.25
],
"xyz" : [
-3.1900910000000002,
3.1900910000000002,
6.380182
],
"label" : "W",
"properties" : {
"grain_label" : "bottom_incident"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.6666667,
-0.00000000000000004354120932647733,
0.3333333
],
"xyz" : [
-5.31681796115605,
5.31681796115605,
7.44354476280755
],
"label" : "W",
"properties" : {
"grain_label" : "bottom"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.3333333000000007,
0.00000000000000026511272849745455,
0.5833332999999999
],
"xyz" : [
-7.975227021486352,
7.97522702148635,
14.355408702477247
],
"label" : "W",
"properties" : {
"grain_label" : "top"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.00000000000000009965706505945266,
-0.00000000000000006125453584469834,
0.5
],
"xyz" : [
-6.3801820000000005,
6.3801820000000005,
12.760364
],
"label" : "W",
"properties" : {
"grain_label" : "top_incident"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.3333333,
-0.00000000000000003589865278611583,
0.4166667
],
"xyz" : [
-5.84850053884395,
5.84850053884395,
10.10195573719245
],
"label" : "W",
"properties" : {
"grain_label" : "bottom"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.6666667,
0.49999999999999994,
0.45833329999999994
],
"xyz" : [
-8.50690896115605,
5.31681796115605,
10.633635762807549
],
"label" : "W",
"properties" : {
"grain_label" : "bottom"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.666666700000001,
0.5000000000000001,
0.5416667000000001
],
"xyz" : [
-9.570273478513654,
6.380182478513652,
12.76036479752275
],
"label" : "W",
"properties" : {
"grain_label" : "top"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.0000000000000005552646838577253,
0.5,
0.37500000000000006
],
"xyz" : [
-6.380182000000002,
3.190091000000002,
9.570273
],
"label" : "W",
"properties" : {
"grain_label" : "bottom_incident"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.0000000000000005322278659613053,
0.4999999999999998,
0.625
],
"xyz" : [
-9.570273,
6.380182000000002,
15.950454999999998
],
"label" : "W",
"properties" : {
"grain_label" : "top_incident"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.3333333000000004,
0.49999999999999994,
0.2916667
],
"xyz" : [
-5.84850053884395,
2.658409538843951,
6.911864737192449
],
"label" : "W",
"properties" : {
"grain_label" : "bottom"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.6666666999999998,
0.00000000000000012691412203612193,
0.66666665
],
"xyz" : [
-9.57027284049545,
9.57027284049545,
15.95045452148635
],
"label" : "W",
"properties" : {
"grain_label" : "top"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.6666667,
0.5,
0.20833335
],
"xyz" : [
-5.31681859917425,
2.12672759917425,
4.25345503884395
],
"label" : "W",
"properties" : {
"grain_label" : "bottom"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.33333329999999917,
0.0000000000000003604632238599955,
0.8333332999999999
],
"xyz" : [
-11.16531802148635,
11.165318021486348,
20.73559070247725
],
"label" : "W",
"properties" : {
"grain_label" : "top"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
-0.0000000000000006658274716847999,
-0.000000000000000022277330125063202,
0.75
],
"xyz" : [
-9.570273,
9.570273,
19.140546
],
"label" : "W",
"properties" : {
"grain_label" : "top_incident"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.0,
0.0,
0.0
],
"xyz" : [
0.0,
0.0,
0.0
],
"label" : "W",
"properties" : {
"grain_label" : "bottom_incident"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.6666667000000003,
0.000000000000000028503887416403193,
0.08333330000000003
],
"xyz" : [
-2.126726961156051,
2.126726961156051,
1.0633627628075502
],
"label" : "W",
"properties" : {
"grain_label" : "bottom"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.6666667000000001,
-0.00000000000000014478531581007957,
0.9166667
],
"xyz" : [
-12.76036447851365,
12.760364478513651,
22.330637797522748
],
"label" : "W",
"properties" : {
"grain_label" : "top"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
-0.0000000000000002332566707829473,
0.5,
0.875
],
"xyz" : [
-12.760364000000001,
9.570273,
22.330637
],
"label" : "W",
"properties" : {
"grain_label" : "top_incident"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.6666667000000005,
0.5000000000000001,
0.7916667000000001
],
"xyz" : [
-12.760364478513653,
9.570273478513652,
19.14054679752275
],
"label" : "W",
"properties" : {
"grain_label" : "top"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.33333330000000005,
0.5,
0.0416667
],
"xyz" : [
-2.65840953884395,
-0.5316814611560498,
0.53168273719245
],
"label" : "W",
"properties" : {
"grain_label" : "bottom"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.3333333000000014,
0.5000000000000002,
0.9583333
],
"xyz" : [
-14.355409021486354,
11.165318021486353,
23.92568170247725
],
"label" : "W",
"properties" : {
"grain_label" : "top"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.000000000000000024914266264863166,
0.4999999999999999,
0.125
],
"xyz" : [
-3.190091,
0.0000000000000006661338147750939,
3.190091
],
"label" : "W",
"properties" : {
"grain_label" : "bottom_incident"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.33333330000000017,
-0.0000000000000000003371422756721006,
0.16666665
],
"xyz" : [
-2.6584089008257505,
2.6584089008257505,
3.7217724611560494
],
"label" : "W",
"properties" : {
"grain_label" : "bottom"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.33333330000000017,
0.49999999999999994,
0.70833335
],
"xyz" : [
-11.16531865950455,
7.975227659504551,
17.545500978513648
],
"label" : "W",
"properties" : {
"grain_label" : "top"
}
}
],
"init_cell" : {
"@module" : "pymatgen.core.structure",
"@class" : "Structure",
"charge" : null,
"lattice" : {
"matrix" : [
[
1.5950455,
1.5950455,
1.5950455
],
[
1.5950455,
-1.5950455,
-1.5950455
],
[
-1.5950455,
1.5950455,
-1.5950455
]
],
"a" : 2.7626998463841033,
"b" : 2.7626998463841033,
"c" : 2.7626998463841033,
"alpha" : 109.47122063449069,
"beta" : 109.47122063449069,
"gamma" : 109.47122063449069,
"volume" : 16.232268577274958
},
"sites" : [
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.0,
0.0,
0.0
],
"xyz" : [
0.0,
0.0,
0.0
],
"label" : "W",
"properties" : {
"magmom" : 0.0
}
}
]
},
"rotation_axis" : [
NumberInt(1),
NumberInt(1),
NumberInt(0)
],
"rotation_angle" : 109.47122063449069,
"gb_plane" : [
NumberInt(1),
NumberInt(-1),
NumberInt(-2)
],
"join_plane" : [
NumberInt(-1),
NumberInt(1),
NumberInt(-2)
],
"vacuum_thickness" : 0.0,
"ab_shift" : [
0.0,
0.0
],
"oriented_unit_cell" : {
"@module" : "pymatgen.core.structure",
"@class" : "Structure",
"charge" : null,
"lattice" : {
"matrix" : [
[
-1.5950455,
1.5950455,
-1.5950455
],
[
-3.1900910000000002,
-3.190091,
0.0
],
[
-3.1900910000000002,
0.0,
3.190091
]
],
"a" : 2.7626998463841033,
"b" : 4.5114699574043495,
"c" : 4.5114699574043495,
"alpha" : 59.99999999999999,
"beta" : 90.0,
"gamma" : 90.0,
"volume" : 48.69680573182488
},
"sites" : [
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.3333333,
0.6666667,
0.6666667
],
"xyz" : [
-4.78513665950455,
-1.5950456595045497,
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],
"label" : "W",
"properties" : {
"magmom" : 0.0
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.6666667,
0.3333333,
0.3333333
],
"xyz" : [
-3.19009084049545,
0.00000015950454985918036,
-0.00000015950454985918036
],
"label" : "W",
"properties" : {
"magmom" : 0.0
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.0,
0.0,
0.0
],
"xyz" : [
0.0,
0.0,
0.0
],
"label" : "W",
"properties" : {
"magmom" : 0.0
}
}
]
}
},
"final_structure" : {
"@module" : "pymatgen.analysis.gb.grain",
"@class" : "GrainBoundary",
"charge" : null,
"lattice" : {
"matrix" : [
[
-1.591016,
1.591016,
-1.591016
],
[
-3.181153,
-3.181153,
0.0
],
[
-12.856336,
12.856336,
25.712671
]
],
"a" : 2.7557205476550046,
"b" : 4.498829716583859,
"c" : 31.491462345277537,
"alpha" : 90.0,
"beta" : 89.99999894956503,
"gamma" : 90.0,
"volume" : 390.41595522357034
},
"sites" : [
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.0,
0.0,
0.25
],
"xyz" : [
-3.214084,
3.214084,
6.42816775
],
"label" : "W",
"properties" : {
"grain_label" : "bottom_incident"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.665252,
0.0,
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],
"xyz" : [
-5.338866509216,
5.338866509216,
7.502452957392
],
"label" : "W",
"properties" : {
"grain_label" : "bottom"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.333021,
0.0,
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],
"xyz" : [
-8.042145985208,
8.042145985208,
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],
"label" : "W",
"properties" : {
"grain_label" : "top"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.005312,
0.0,
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],
"xyz" : [
-6.436619476992,
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],
"label" : "W",
"properties" : {
"grain_label" : "top_incident"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.333021,
0.0,
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],
"xyz" : [
-5.873873493464,
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],
"label" : "W",
"properties" : {
"grain_label" : "bottom"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.664275,
0.5,
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],
"xyz" : [
-8.51115922132,
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],
"label" : "W",
"properties" : {
"grain_label" : "bottom"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.664275,
0.5,
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],
"xyz" : [
-9.64007408548,
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],
"label" : "W",
"properties" : {
"grain_label" : "top"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.996364,
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],
"xyz" : [
-7.984591483264,
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],
"label" : "W",
"properties" : {
"grain_label" : "bottom_incident"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
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],
"xyz" : [
-11.223359648384,
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],
"label" : "W",
"properties" : {
"grain_label" : "top_incident"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
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],
"xyz" : [
-5.867076698032,
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],
"label" : "W",
"properties" : {
"grain_label" : "bottom"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
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],
"xyz" : [
-9.634322642848,
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],
"label" : "W",
"properties" : {
"grain_label" : "top"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.667326,
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],
"xyz" : [
-5.333260301968,
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],
"label" : "W",
"properties" : {
"grain_label" : "bottom"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.334748,
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],
"xyz" : [
-11.241197357152,
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],
"label" : "W",
"properties" : {
"grain_label" : "top"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.0,
0.0,
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],
"xyz" : [
-9.642252000000001,
9.642252000000001,
19.28450325
],
"label" : "W",
"properties" : {
"grain_label" : "top_incident"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.994688,
0.0,
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],
"xyz" : [
-1.582564523008,
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-1.582564523008
],
"label" : "W",
"properties" : {
"grain_label" : "bottom_incident"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.666979,
0.0,
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],
"xyz" : [
-2.145310506536,
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],
"label" : "W",
"properties" : {
"grain_label" : "bottom"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.666979,
0.0,
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],
"xyz" : [
-12.833374014792,
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],
"label" : "W",
"properties" : {
"grain_label" : "top"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.003636,
0.5,
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],
"xyz" : [
-12.833313351616,
9.652160351616,
22.468118026664
],
"label" : "W",
"properties" : {
"grain_label" : "top_incident"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.667326,
0.5,
0.791468
],
"xyz" : [
-12.827681384464,
9.646528384464,
19.289029947812
],
"label" : "W",
"properties" : {
"grain_label" : "top"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.335725,
0.5,
0.043905
],
"xyz" : [
-2.6891777786800004,
-0.4919752213199999,
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],
"label" : "W",
"properties" : {
"grain_label" : "bottom"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.335725,
0.5,
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],
"xyz" : [
-14.416598914520002,
11.235445914520001,
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],
"label" : "W",
"properties" : {
"grain_label" : "top"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.003636,
0.5,
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],
"xyz" : [
-3.215745516736,
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],
"label" : "W",
"properties" : {
"grain_label" : "bottom_incident"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.334748,
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],
"xyz" : [
-2.680317490784,
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],
"label" : "W",
"properties" : {
"grain_label" : "bottom"
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.332674,
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],
"xyz" : [
-11.228991615536001,
8.047838615536001,
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],
"label" : "W",
"properties" : {
"grain_label" : "top"
}
}
],
"init_cell" : {
"@module" : "pymatgen.core.structure",
"@class" : "Structure",
"charge" : null,
"lattice" : {
"matrix" : [
[
1.5950455,
1.5950455,
1.5950455
],
[
1.5950455,
-1.5950455,
-1.5950455
],
[
-1.5950455,
1.5950455,
-1.5950455
]
],
"a" : 2.7626998463841033,
"b" : 2.7626998463841033,
"c" : 2.7626998463841033,
"alpha" : 109.47122063449069,
"beta" : 109.47122063449069,
"gamma" : 109.47122063449069,
"volume" : 16.232268577274958
},
"sites" : [
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.0,
0.0,
0.0
],
"xyz" : [
0.0,
0.0,
0.0
],
"label" : "W",
"properties" : {
"magmom" : 0.0
}
}
]
},
"rotation_axis" : [
NumberInt(1),
NumberInt(1),
NumberInt(0)
],
"rotation_angle" : 109.47122063449069,
"gb_plane" : [
NumberInt(1),
NumberInt(-1),
NumberInt(-2)
],
"join_plane" : [
NumberInt(-1),
NumberInt(1),
NumberInt(-2)
],
"vacuum_thickness" : 0.0,
"ab_shift" : [
0.0,
0.0
],
"oriented_unit_cell" : {
"@module" : "pymatgen.core.structure",
"@class" : "Structure",
"charge" : null,
"lattice" : {
"matrix" : [
[
-1.5950455,
1.5950455,
-1.5950455
],
[
-3.1900910000000002,
-3.190091,
0.0
],
[
-3.1900910000000002,
0.0,
3.190091
]
],
"a" : 2.7626998463841033,
"b" : 4.5114699574043495,
"c" : 4.5114699574043495,
"alpha" : 59.99999999999999,
"beta" : 90.0,
"gamma" : 90.0,
"volume" : 48.69680573182488
},
"sites" : [
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.3333333,
0.6666667,
0.6666667
],
"xyz" : [
-4.78513665950455,
-1.5950456595045497,
1.5950456595045497
],
"label" : "W",
"properties" : {
"magmom" : 0.0
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.6666667,
0.3333333,
0.3333333
],
"xyz" : [
-3.19009084049545,
0.00000015950454985918036,
-0.00000015950454985918036
],
"label" : "W",
"properties" : {
"magmom" : 0.0
}
},
{
"species" : [
{
"element" : "W",
"occu" : NumberInt(1)
}
],
"abc" : [
0.0,
0.0,
0.0
],
"xyz" : [
0.0,
0.0,
0.0
],
"label" : "W",
"properties" : {
"magmom" : 0.0
}
}
]
}
},
"task_id" : NumberInt(5094),
"pretty_formula" : "W",
"w_sep" : 6.123434344307208,
"chemsys" : "W",
"cif" : "# generated using pymatgen\ndata_W\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 2.75572055\n_cell_length_b 4.49882972\n_cell_length_c 31.49146235\n_cell_angle_alpha 90.00000000\n_cell_angle_beta 89.99999895\n_cell_angle_gamma 90.00000000\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural W\n_chemical_formula_sum W24\n_cell_volume 390.41595522\n_cell_formula_units_Z 24\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n W W0 1 0.000000 0.000000 0.250000 1\n W W1 1 0.665252 0.000000 0.332944 1\n W W2 1 0.333021 0.000000 0.584327 1\n W W3 1 0.005312 0.000000 0.500000 1\n W W4 1 0.333021 0.000000 0.415673 1\n W W5 1 0.664275 0.500000 0.456095 1\n W W6 1 0.664275 0.500000 0.543905 1\n W W7 1 0.996364 0.500000 0.374040 1\n W W8 1 0.996364 0.500000 0.625960 1\n W W9 1 0.332674 0.500000 0.291468 1\n W W10 1 0.665252 0.000000 0.667056 1\n W W11 1 0.667326 0.500000 0.208532 1\n W W12 1 0.334748 0.000000 0.832944 1\n W W13 1 0.000000 0.000000 0.750000 1\n W W14 1 0.994688 0.000000 0.000000 1\n W W15 1 0.666979 0.000000 0.084327 1\n W W16 1 0.666979 0.000000 0.915673 1\n W W17 1 0.003636 0.500000 0.874040 1\n W W18 1 0.667326 0.500000 0.791468 1\n W W19 1 0.335725 0.500000 0.043905 1\n W W20 1 0.335725 0.500000 0.956095 1\n W W21 1 0.003636 0.500000 0.125960 1\n W W22 1 0.334748 0.000000 0.167056 1\n W W23 1 0.332674 0.500000 0.708532 1\n",
"_bt" : ISODate("2019-11-12T21:33:22.026+0000"),
"last_updated" : ISODate("2019-11-12T21:33:22.026+0000")
}
Some issues I've noticed using this as an end-user:
- Grain boundary docs are missing a primary key, so you can't request a specific grain boundary. Perhaps it would be good practice to ensure all end-points have a primary key?
- Inconsistency with surface_properties since surfaces returns all surface information as a single doc for a given mpid, whereas grain_boundaries returns many docs for a given mpid -- for this, I think the grain boundary way makes more sense, since it makes it possible to request just a single grain boundary Structure, whereas for the surfaces you have to request all the surface Structures for a given mpid even if you only want one