Skip to content

Commit 61c3882

Browse files
samblausamblau
committed
add back yt.json
1 parent 9add8a1 commit 61c3882

File tree

1 file changed

+335
-0
lines changed
  • atomate/qchem/test_files/critic_test_files/critic_example

1 file changed

+335
-0
lines changed

‎atomate/qchem/test_files/critic_test_files/critic_example/yt.json‎

Lines changed: 335 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,335 @@
1+
{
2+
"structure": {
3+
"cell_lengths": [18.36733800000000,22.04226600000000,15.23140500000000],
4+
"cell_angles": [90.00000000000000,90.00000000000000,90.00000000000000],
5+
"cell_volume": 6166.55235623605950,
6+
"crys_to_cart_matrix": [[18.36733800000000,0.00000000000000,0.00000000000000],[0.00000000000000,22.04226600000000,0.00000000000000],[0.00000000000000,0.00000000000000,15.23140500000000]],
7+
"cart_to_crys_matrix": [[0.05444447094075,0.00000000000000,-0.00000000000000],[0.00000000000000,0.04536738645655,-0.00000000000000],[0.00000000000000,0.00000000000000,0.06565382510674]],
8+
"is_molecule": true,
9+
"molecule_centering_vector": [-7.66402100000000,-10.98364800000000,-7.35007500000000],
10+
"molecular_cell_border": [0.06173109026469,0.05143916691687,0.07444065731297],
11+
"number_of_species": 5,
12+
"species": [{
13+
"id": 1,
14+
"name": "O_",
15+
"atomic_number": 8
16+
},{
17+
"id": 2,
18+
"name": "C_",
19+
"atomic_number": 6
20+
},{
21+
"id": 3,
22+
"name": "Li",
23+
"atomic_number": 3
24+
},{
25+
"id": 4,
26+
"name": "H_",
27+
"atomic_number": 1
28+
},{
29+
"id": 5,
30+
"name": "F_",
31+
"atomic_number": 9
32+
}],
33+
"number_of_nonequivalent_atoms": 10,
34+
"nonequivalent_atoms": [{
35+
"id": 1,
36+
"species": 1,
37+
"fractional_coordinates": [0.35819082765287,0.60463125705860,0.47355683865014],
38+
"cartesian_coordinates": [6.57901200000000,13.32744300000000,7.21293600000000],
39+
"multiplicity": 1,
40+
"wyckoff_letter": "?",
41+
"half_nn_distance": 1.29292651336851
42+
},{
43+
"id": 2,
44+
"species": 2,
45+
"fractional_coordinates": [0.41368308243688,0.49691311229072,0.48019667259849],
46+
"cartesian_coordinates": [7.59825700000000,10.95309100000000,7.31407000000000],
47+
"multiplicity": 1,
48+
"wyckoff_letter": "?",
49+
"half_nn_distance": 1.04765784059491
50+
},{
51+
"id": 3,
52+
"species": 2,
53+
"fractional_coordinates": [0.57081935335431,0.49254972242872,0.47079268130550],
54+
"cartesian_coordinates": [10.48443200000000,10.85691200000000,7.17083400000000],
55+
"multiplicity": 1,
56+
"wyckoff_letter": "?",
57+
"half_nn_distance": 1.04503090043824
58+
},{
59+
"id": 4,
60+
"species": 1,
61+
"fractional_coordinates": [0.62406566482307,0.38895742388736,0.46646917996075],
62+
"cartesian_coordinates": [11.46242500000000,8.57350300000000,7.10498100000000],
63+
"multiplicity": 1,
64+
"wyckoff_letter": "?",
65+
"half_nn_distance": 1.24245357930780
66+
},{
67+
"id": 5,
68+
"species": 3,
69+
"fractional_coordinates": [0.30865545132343,0.73850801002039,0.48267937199490],
70+
"cartesian_coordinates": [5.66917900000000,16.27839000000000,7.35188500000000],
71+
"multiplicity": 1,
72+
"wyckoff_letter": "?",
73+
"half_nn_distance": 1.54557360786368
74+
},{
75+
"id": 6,
76+
"species": 4,
77+
"fractional_coordinates": [0.37833729634637,0.44233614638350,0.37593997402078],
78+
"cartesian_coordinates": [6.94904900000000,9.75009100000000,5.72609400000000],
79+
"multiplicity": 1,
80+
"wyckoff_letter": "?",
81+
"half_nn_distance": 1.04765784059491
82+
},{
83+
"id": 7,
84+
"species": 4,
85+
"fractional_coordinates": [0.38549119093905,0.45007468832832,0.59509099784294],
86+
"cartesian_coordinates": [7.08044700000000,9.92066600000000,9.06407200000000],
87+
"multiplicity": 1,
88+
"wyckoff_letter": "?",
89+
"half_nn_distance": 1.04839586711425
90+
},{
91+
"id": 8,
92+
"species": 5,
93+
"fractional_coordinates": [0.62057806090355,0.55272983276765,0.62158848773308],
94+
"cartesian_coordinates": [11.39836700000000,12.18341800000000,9.46766600000000],
95+
"multiplicity": 1,
96+
"wyckoff_letter": "?",
97+
"half_nn_distance": 1.40270565234523
98+
},{
99+
"id": 9,
100+
"species": 4,
101+
"fractional_coordinates": [0.60855552394147,0.55052393433597,0.37220328656483],
102+
"cartesian_coordinates": [11.17754500000000,12.13479500000000,5.66917900000000],
103+
"multiplicity": 1,
104+
"wyckoff_letter": "?",
105+
"half_nn_distance": 1.04503090043824
106+
},{
107+
"id": 10,
108+
"species": 3,
109+
"fractional_coordinates": [0.68618626172176,0.25719583458434,0.48708789504317],
110+
"cartesian_coordinates": [12.60341500000000,5.66917900000000,7.41903300000000],
111+
"multiplicity": 1,
112+
"wyckoff_letter": "?",
113+
"half_nn_distance": 1.56808679094781
114+
}],
115+
"number_of_cell_atoms": 10,
116+
"cell_atoms": [{
117+
"id": 1,
118+
"species": 1,
119+
"fractional_coordinates": [0.35819082765287,0.60463125705860,0.47355683865014],
120+
"cartesian_coordinates": [6.57901200000000,13.32744300000000,7.21293600000000],
121+
"nonequivalent_id": 1,
122+
"symop_to_nneq": 1,
123+
"centering_vector_to_nneq": 1,
124+
"lattice_vector_to_nneq": [0,0,0]
125+
},{
126+
"id": 2,
127+
"species": 2,
128+
"fractional_coordinates": [0.41368308243688,0.49691311229072,0.48019667259849],
129+
"cartesian_coordinates": [7.59825700000000,10.95309100000000,7.31407000000000],
130+
"nonequivalent_id": 2,
131+
"symop_to_nneq": 1,
132+
"centering_vector_to_nneq": 1,
133+
"lattice_vector_to_nneq": [0,0,0]
134+
},{
135+
"id": 3,
136+
"species": 2,
137+
"fractional_coordinates": [0.57081935335431,0.49254972242872,0.47079268130550],
138+
"cartesian_coordinates": [10.48443200000000,10.85691200000000,7.17083400000000],
139+
"nonequivalent_id": 3,
140+
"symop_to_nneq": 1,
141+
"centering_vector_to_nneq": 1,
142+
"lattice_vector_to_nneq": [0,0,0]
143+
},{
144+
"id": 4,
145+
"species": 1,
146+
"fractional_coordinates": [0.62406566482307,0.38895742388736,0.46646917996075],
147+
"cartesian_coordinates": [11.46242500000000,8.57350300000000,7.10498100000000],
148+
"nonequivalent_id": 4,
149+
"symop_to_nneq": 1,
150+
"centering_vector_to_nneq": 1,
151+
"lattice_vector_to_nneq": [0,0,0]
152+
},{
153+
"id": 5,
154+
"species": 3,
155+
"fractional_coordinates": [0.30865545132343,0.73850801002039,0.48267937199490],
156+
"cartesian_coordinates": [5.66917900000000,16.27839000000000,7.35188500000000],
157+
"nonequivalent_id": 5,
158+
"symop_to_nneq": 1,
159+
"centering_vector_to_nneq": 1,
160+
"lattice_vector_to_nneq": [0,0,0]
161+
},{
162+
"id": 6,
163+
"species": 4,
164+
"fractional_coordinates": [0.37833729634637,0.44233614638350,0.37593997402078],
165+
"cartesian_coordinates": [6.94904900000000,9.75009100000000,5.72609400000000],
166+
"nonequivalent_id": 6,
167+
"symop_to_nneq": 1,
168+
"centering_vector_to_nneq": 1,
169+
"lattice_vector_to_nneq": [0,0,0]
170+
},{
171+
"id": 7,
172+
"species": 4,
173+
"fractional_coordinates": [0.38549119093905,0.45007468832832,0.59509099784294],
174+
"cartesian_coordinates": [7.08044700000000,9.92066600000000,9.06407200000000],
175+
"nonequivalent_id": 7,
176+
"symop_to_nneq": 1,
177+
"centering_vector_to_nneq": 1,
178+
"lattice_vector_to_nneq": [0,0,0]
179+
},{
180+
"id": 8,
181+
"species": 5,
182+
"fractional_coordinates": [0.62057806090355,0.55272983276765,0.62158848773308],
183+
"cartesian_coordinates": [11.39836700000000,12.18341800000000,9.46766600000000],
184+
"nonequivalent_id": 8,
185+
"symop_to_nneq": 1,
186+
"centering_vector_to_nneq": 1,
187+
"lattice_vector_to_nneq": [0,0,0]
188+
},{
189+
"id": 9,
190+
"species": 4,
191+
"fractional_coordinates": [0.60855552394147,0.55052393433597,0.37220328656483],
192+
"cartesian_coordinates": [11.17754500000000,12.13479500000000,5.66917900000000],
193+
"nonequivalent_id": 9,
194+
"symop_to_nneq": 1,
195+
"centering_vector_to_nneq": 1,
196+
"lattice_vector_to_nneq": [0,0,0]
197+
},{
198+
"id": 10,
199+
"species": 3,
200+
"fractional_coordinates": [0.68618626172176,0.25719583458434,0.48708789504317],
201+
"cartesian_coordinates": [12.60341500000000,5.66917900000000,7.41903300000000],
202+
"nonequivalent_id": 10,
203+
"symop_to_nneq": 1,
204+
"centering_vector_to_nneq": 1,
205+
"lattice_vector_to_nneq": [0,0,0]
206+
}],
207+
"number_of_molecular_fragments": 1
208+
},
209+
"field": {
210+
"id": 1,
211+
"name": "",
212+
"source": "dens.0.cube",
213+
"type": "grid"
214+
},
215+
"integration": {
216+
"type": "yt",
217+
"grid_npoints": [194,233,161],
218+
"number_of_properties": 2,
219+
"properties": [{
220+
"id": 1,
221+
"label": "Pop",
222+
"field_id": 1,
223+
"field_name": "Field (v)"
224+
},{
225+
"id": 2,
226+
"label": "Lap",
227+
"field_id": 1,
228+
"field_name": "Laplcn (v)"
229+
}],
230+
"number_of_attractors": 10,
231+
"attractors": [{
232+
"id": 1,
233+
"cell_cp": 1,
234+
"nonequivalent_cp": 1,
235+
"name": "O_",
236+
"atomic_number": 8,
237+
"fractional_coordinates": [0.35819082765287,0.60463125705860,0.47355683865014],
238+
"integrals": [
239+
9.40536612E+00,
240+
-1.39600574E-03]
241+
},{
242+
"id": 2,
243+
"cell_cp": 2,
244+
"nonequivalent_cp": 2,
245+
"name": "C_",
246+
"atomic_number": 6,
247+
"fractional_coordinates": [0.41368308243688,0.49691311229072,0.48019667259849],
248+
"integrals": [
249+
5.28891031E+00,
250+
4.41082261E-03]
251+
},{
252+
"id": 3,
253+
"cell_cp": 3,
254+
"nonequivalent_cp": 3,
255+
"name": "C_",
256+
"atomic_number": 6,
257+
"fractional_coordinates": [0.57081935335431,0.49254972242872,0.47079268130550],
258+
"integrals": [
259+
4.84516028E+00,
260+
7.50187906E-04]
261+
},{
262+
"id": 4,
263+
"cell_cp": 4,
264+
"nonequivalent_cp": 4,
265+
"name": "O_",
266+
"atomic_number": 8,
267+
"fractional_coordinates": [0.62406566482307,0.38895742388736,0.46646917996075],
268+
"integrals": [
269+
9.42769855E+00,
270+
-1.59343004E-03]
271+
},{
272+
"id": 5,
273+
"cell_cp": 5,
274+
"nonequivalent_cp": 5,
275+
"name": "Li",
276+
"atomic_number": 3,
277+
"fractional_coordinates": [0.30865545132343,0.73850801002039,0.48267937199490],
278+
"integrals": [
279+
2.07553520E+00,
280+
-1.90794537E-03]
281+
},{
282+
"id": 6,
283+
"cell_cp": 6,
284+
"nonequivalent_cp": 6,
285+
"name": "H_",
286+
"atomic_number": 1,
287+
"fractional_coordinates": [0.37833729634637,0.44233614638350,0.37593997402078],
288+
"integrals": [
289+
1.07027956E+00,
290+
-7.92114106E-04]
291+
},{
292+
"id": 7,
293+
"cell_cp": 7,
294+
"nonequivalent_cp": 7,
295+
"name": "H_",
296+
"atomic_number": 1,
297+
"fractional_coordinates": [0.38549119093905,0.45007468832832,0.59509099784294],
298+
"integrals": [
299+
1.07131167E+00,
300+
-5.47135050E-04]
301+
},{
302+
"id": 8,
303+
"cell_cp": 8,
304+
"nonequivalent_cp": 8,
305+
"name": "F_",
306+
"atomic_number": 9,
307+
"fractional_coordinates": [0.62057806090355,0.55272983276765,0.62158848773308],
308+
"integrals": [
309+
9.70950896E+00,
310+
7.87124952E-04]
311+
},{
312+
"id": 9,
313+
"cell_cp": 9,
314+
"nonequivalent_cp": 9,
315+
"name": "H_",
316+
"atomic_number": 1,
317+
"fractional_coordinates": [0.60855552394147,0.55052393433597,0.37220328656483],
318+
"integrals": [
319+
1.03951973E+00,
320+
-2.72421206E-03]
321+
},{
322+
"id": 10,
323+
"cell_cp": 10,
324+
"nonequivalent_cp": 10,
325+
"name": "Li",
326+
"atomic_number": 3,
327+
"fractional_coordinates": [0.68618626172176,0.25719583458434,0.48708789504317],
328+
"integrals": [
329+
2.06531384E+00,
330+
3.01270689E-03]
331+
}],
332+
"noatoms": false,
333+
"ratom": 1.00000000000000E+40
334+
}
335+
}

0 commit comments

Comments
 (0)