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cd-251023-7bdb5e7b94ee4b62861b5be66a6b7532 | Cs2 Sr2 P2 O8 | Cs2 Sr2 P2 O8 | P2_1/m | 11 | -0.000254 | 2025-11-23 23:49:05 | 1,064 | 1.665053 | 1.680655 | 1.672334 | 0.015602 | 0.008321 | 0.007281 | 0.015602 | -92.242028 | 0.001141 | 0.001131 | 0.001136 | -92.339615 | 0.01188 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.781846406910678, 0.0, 0.0140714760471165], [0.0112601752314748, 5.764261225876478, -0.4019561736766485], [0.0, 0.0, 8.11756764]], "pbc": [true, true, true], "a": 5.781863530000001, "b": 5.7782699, "c": 8.11756764, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.781846406910678,0.0,0.014071476047116538],[0.011260175231474824,5.764261225876478,-0.40195617367664854],[0.0,0.0,8.11756764]],"pbc":[true,true,true],"a":5.781863530000001,"b":5.7782699,"c":8.11756764,"alpha":93.98891148,"beta... | 0.001136 | 0.001141 | [
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cd-251023-7aed51beafce46269899a3cf9668c859 | P4 N4 O4 | P4 N4 O4 | Cc | 9 | -0.000025 | 2025-11-23 23:50:21 | 1,064 | 1.936442 | 1.742786 | 1.837172 | 0.193656 | 0.094387 | 0.099269 | 0.193656 | -88.327759 | 0.002401 | 0.001148 | 0.00166 | -88.309006 | 0.005243 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9966996933500285, 0.0, 0.0002577902665642], [-0.2947997233348935, 4.696394542614391, 0.0009385260974555], [0.0, 0.0, 6.65553103]], "pbc": [true, true, true], "a": 4.996699700000001, "b": 4.70563805, "c": 6.65553103, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.9966996933500285,0.0,0.00025779026656419307],[-0.2947997233348935,4.696394542614391,0.000938526097455534],[0.0,0.0,6.65553103]],"pbc":[true,true,true],"a":4.996699700000001,"b":4.70563805,"c":6.65553103,"alpha":89.98857252,"b... | 0.001736 | 0.002401 | [
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cd-251023-5755283a7920445dab946c9bc309874b | Cs8 O4 | Cs6 O3 | R-3m | 166 | 0.000002 | 2025-11-24 03:32:54 | 1,064 | 2.391658 | 2.557768 | 2.504397 | 0.16611 | 0.053372 | 0.112739 | 0.16611 | -38.455481 | 0.51665 | 0.337755 | 0.467977 | -38.56255 | 0.005135 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.295625530494193, 0.0, -0.0184215018764632], [0.0543024606836988, 9.405372143219678, -1.2235534521171851], [0.0, 0.0, 12.76942266]], "pbc": [true, true, true], "a": 4.295665029999999, "b": 9.484780280000003, "c": 12.76... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.295625530494193,0.0,-0.01842150187646319],[0.0543024606836988,9.405372143219678,-1.2235534521171851],[0.0,0.0,12.76942266]],"pbc":[true,true,true],"a":4.295665029999999,"b":9.484780280000003,"c":12.76942266,"alpha":97.4119122... | 0.440794 | 0.51665 | [
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cd-251023-810245bb842d45a5ae280c4ee887e58f | Rb2 S1 O3 F2 | Rb4 S2 O6 F4 | Cm | 8 | 0.005866 | 2025-11-24 00:12:57 | 1,064 | 1.477938 | 1.515322 | 1.50841 | 0.037384 | 0.006912 | 0.030472 | 0.037384 | -40.522342 | 0.000643 | 0.000759 | 0.000762 | -40.729607 | 0.026832 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.141466774920566, 0.0, -0.2126948639583512], [-0.0607089791073439, 5.083380701042935, -2.4782855567854436], [0.0, 0.0, 6.33518082]], "pbc": [true, true, true], "a": 5.14586433, "b": 5.65564711, "c": 6.33518082, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.141466774920566,0.0,-0.2126948639583512],[-0.0607089791073439,5.083380701042935,-2.4782855567854436],[0.0,0.0,6.33518082]],"pbc":[true,true,true],"a":5.14586433,"b":5.65564711,"c":6.33518082,"alpha":115.98887613,"beta":92.368... | 0.000721 | 0.000762 | [
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cd-251023-88907f49459449b7a2cefd0689b4a842 | Rb2 N2 O1 | Rb4 N4 O2 | Cm | 8 | -0.003072 | 2025-11-24 09:17:12 | 1,064 | 1.513443 | 1.522297 | 1.248419 | 0.008854 | 0.273878 | 0.265024 | 0.273878 | -26.299534 | 0.074895 | 0.066249 | 0.192483 | -26.393009 | 0.021531 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.1063830158229555, 0.0, 0.9889043391456098], [-1.938327568220604, 3.6295073898450694, -0.9637830185150874], [0.0, 0.0, 11.43307163]], "pbc": [true, true, true], "a": 4.223779499999999, "b": 4.22602832, "c": 11.43307163... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.1063830158229555,0.0,0.9889043391456098],[-1.938327568220604,3.6295073898450694,-0.9637830185150874],[0.0,0.0,11.43307163]],"pbc":[true,true,true],"a":4.223779499999999,"b":4.22602832,"c":11.43307163,"alpha":103.18281307,"bet... | 0.111209 | 0.192483 | [
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-0.... | 6 | 6 | 0.610034 | 0.32842 | 0.610428 | 0.331594 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-b3de4021cb6348c785e13366b0450a9f | Rb2 P2 O4 F4 | Rb4 P4 O8 F8 | C2/c | 15 | 0.000281 | 2025-11-24 01:24:44 | 1,064 | 1.477464 | 1.478614 | 1.504493 | 0.00115 | 0.025879 | 0.027029 | 0.027029 | -69.79127 | 0.000609 | 0.000609 | 0.000698 | -70.191406 | 0.020069 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.336249032480405, 0.0, -1.7089638676550098], [-0.6650492142516726, 5.318998744089006, -1.6491033184150647], [0.0, 0.0, 7.78631961]], "pbc": [true, true, true], "a": 5.60322329, "b": 5.60834912, "c": 7.78631961, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.336249032480405,0.0,-1.7089638676550098],[-0.6650492142516726,5.318998744089006,-1.6491033184150647],[0.0,0.0,7.78631961]],"pbc":[true,true,true],"a":5.60322329,"b":5.60834912,"c":7.78631961,"alpha":107.1002407,"beta":107.757... | 0.000639 | 0.000698 | [
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cd-251023-69b0256a6a3a4f0d882eedb9c20ed658 | Na1 Be1 P1 O3 F2 | Na1 Be1 P1 O3 F2 | P1 | 1 | null | 2025-11-24 01:20:02 | 1,064 | 1.442706 | 1.469524 | 1.472345 | 0.026818 | 0.002821 | 0.029639 | 0.029639 | -50.028975 | 0.00052 | 0.000612 | 0.000611 | -50.036404 | 0.006402 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.584028029211157, 0.0, 0.8998551866863497], [-1.464635992620415, 4.0388794905307455, -2.506548073738633], [0.0, 0.0, 4.97799865]], "pbc": [true, true, true], "a": 5.65606828, "b": 4.97398124, "c": 4.97799865, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.584028029211157,0.0,0.8998551866863497],[-1.464635992620415,4.0388794905307455,-2.506548073738633],[0.0,0.0,4.97799865]],"pbc":[true,true,true],"a":5.65606828,"b":4.97398124,"c":4.97799865,"alpha":120.26047857,"beta":80.84559... | 0.000581 | 0.000612 | [
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cd-251023-4b8e9d1ff4e14808ac6de539dcd879f8 | K3 Rb3 O2 | K3 Rb3 O2 | P1 | 1 | -0.000089 | 2025-11-24 09:41:17 | 1,064 | 1.41264 | 1.059167 | 0.632868 | 0.353474 | 0.426299 | 0.779773 | 0.779773 | -21.952102 | 0.88462 | 0.948859 | 1.268512 | -22.20635 | 0.012457 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.277396196092923, 0.0, -0.3760156706275704], [2.322818550547253, 5.929818162247623, -3.6907783622158825], [0.0, 0.0, 7.35476349]], "pbc": [true, true, true], "a": 8.285932389999997, "b": 7.36071154, "c": 7.35476349, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.277396196092923,0.0,-0.3760156706275704],[2.322818550547253,5.929818162247623,-3.6907783622158825],[0.0,0.0,7.35476349]],"pbc":[true,true,true],"a":8.285932389999997,"b":7.36071154,"c":7.35476349,"alpha":120.09372452999999,"b... | 1.033997 | 1.268512 | [
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cd-251023-a35c7ffeac304e14b930795ab42d2351 | K4 P2 O7 | K4 P2 O7 | P1 | 1 | 0.002549 | 2025-11-24 00:14:52 | 1,064 | 1.524959 | 1.521348 | 1.51898 | 0.003611 | 0.002368 | 0.005979 | 0.005979 | -78.698927 | 0.000885 | 0.000887 | 0.000856 | -78.914688 | 0.012932 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.841961422028004, 0.0, 1.4117342448332497], [1.7862573125138546, 5.59009380770691, -1.4221429828802743], [0.0, 0.0, 7.91404741]], "pbc": [true, true, true], "a": 6.01011704, "b": 6.03840663, "c": 7.91404741, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.841961422028004,0.0,1.4117342448332497],[1.7862573125138546,5.59009380770691,-1.4221429828802743],[0.0,0.0,7.91404741]],"pbc":[true,true,true],"a":6.01011704,"b":6.03840663,"c":7.91404741,"alpha":103.62205684000001,"beta":76.... | 0.000876 | 0.000887 | [
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cd-251023-2846bf4b4dab4f2ab4a48a3d5f25da15 | Cs6 | Cs2 | I4/mmm | 139 | 0 | 2025-11-24 10:24:31 | 1,064 | 1.193602 | 1.435215 | 1.195801 | 0.241613 | 0.239414 | 0.002199 | 0.241613 | -5.098612 | 0.686284 | 0.741109 | 0.732898 | -5.049964 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.9566818264966495, 0.0, -0.0217896963393408], [0.005152882790129, 5.629989532570695, -0.025835784519205], [0.0, 0.0, 21.79951579]], "pbc": [true, true, true], "a": 5.95672168, "b": 5.63005117, "c": 21.79951579, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.9566818264966495,0.0,-0.02178969633934083],[0.005152882790129036,5.629989532570695,-0.025835784519205023],[0.0,0.0,21.79951579]],"pbc":[true,true,true],"a":5.95672168,"b":5.63005117,"c":21.79951579,"alpha":90.26292596000002,"... | 0.720097 | 0.741109 | [
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cd-251023-3a6fcf4c96924231a8722d1153312cb3 | K2 Rb2 N3 O9 | K2 Rb2 N3 O9 | P3m1 | 156 | -0.000732 | 2025-11-24 02:17:33 | 1,064 | 1.65929 | 1.660434 | 1.186491 | 0.001144 | 0.473944 | 0.472799 | 0.473944 | -89.11828 | 0.006659 | 0.006534 | 0.048589 | -90.032967 | 0.022964 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.755310585020402, 0.0, -0.0323869329059019], [-2.8661858668749813, 4.9912349581432975, 0.0129610424690877], [0.0, 0.0, 10.56347287]], "pbc": [true, true, true], "a": 5.75540171, "b": 5.75565946, "c": 10.56347287, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.755310585020402,0.0,-0.03238693290590188],[-2.8661858668749813,4.9912349581432975,0.012961042469087658],[0.0,0.0,10.56347287]],"pbc":[true,true,true],"a":5.75540171,"b":5.75565946,"c":10.56347287,"alpha":89.87097679,"beta":90... | 0.020594 | 0.048589 | [
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cd-251023-1fc6394711d946b69e52a02af5254e46 | Ca12 P8 | Ca12 P8 | Pnma | 62 | -0.000001 | 2025-11-24 09:02:07 | 1,064 | 3.784201 | 3.320666 | 3.550037 | 0.463535 | 0.229371 | 0.234164 | 0.463535 | -89.030056 | 0.435059 | 0.054959 | 0.086957 | -90.08123 | 0.012003 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.189040007370961, 0.0, 0.00014841260853], [-0.0015712820683917, 7.551542274098007, -0.0029403168568812], [0.0, 0.0, 15.9961785]], "pbc": [true, true, true], "a": 4.18904001, "b": 7.55154301, "c": 15.9961785, "alpha": 9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.189040007370961,0.0,0.00014841260852997714],[-0.0015712820683917242,7.551542274098007,-0.002940316856881206],[0.0,0.0,15.9961785]],"pbc":[true,true,true],"a":4.18904001,"b":7.55154301,"c":15.9961785,"alpha":90.02230905,"beta"... | 0.192325 | 0.435059 | [
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cd-251023-3e8b83ddf0ee4ddbbcd4d6ed7f09be9b | K2 O6 | K4 O12 | Aea2 | 41 | 0.000851 | 2025-11-24 03:56:07 | 1,064 | 1.660615 | 1.65769 | 1.840285 | 0.002924 | 0.182594 | 0.17967 | 0.182594 | -36.472809 | 0.011863 | 0.011703 | 0.018638 | -37.152328 | 0.007299 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.745008309229483, 0.0, -0.022333950575594], [-0.0760257509708338, 4.74825768530034, 0.0242446487938425], [0.0, 0.0, 6.80197345]], "pbc": [true, true, true], "a": 4.74506087, "b": 4.748928170000001, "c": 6.80197345, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.745008309229483,0.0,-0.022333950575594026],[-0.07602575097083376,4.74825768530034,0.024244648793842544],[0.0,0.0,6.80197345]],"pbc":[true,true,true],"a":4.74506087,"b":4.748928170000001,"c":6.80197345,"alpha":89.7074872400000... | 0.014068 | 0.018638 | [
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cd-251023-a1cf070bd8df46dc88b1c5b611be0dbd | In2 P2 | In4 P4 | F-43m | 216 | 0.000096 | 2025-11-24 04:43:18 | 1,064 | 3.319723 | 3.348666 | 3.164569 | 0.028943 | 0.184096 | 0.155153 | 0.184096 | -16.678274 | 0.175948 | 0.180729 | 0.162787 | -17.150925 | 0.000217 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0412314847459285, 0.0, -1.2231841624300277], [-1.8405963906920924, 3.5931524257920624, 1.2261111735110781], [0.0, 0.0, 7.29767639]], "pbc": [true, true, true], "a": 4.22228983, "b": 4.21922837, "c": 7.29767639, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0412314847459285,0.0,-1.2231841624300277],[-1.8405963906920924,3.5931524257920624,1.2261111735110781],[0.0,0.0,7.29767639]],"pbc":[true,true,true],"a":4.22228983,"b":4.21922837,"c":7.29767639,"alpha":73.10607106000002,"beta":... | 0.173155 | 0.180729 | [
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cd-251023-e454dbba277c42fc91c68194cc4892e7 | La1 P2 N5 | La1 P2 N5 | P1 | 1 | 0.002867 | 2025-11-24 03:23:41 | 1,064 | 2.311781 | 2.318648 | 2.250272 | 0.006867 | 0.068376 | 0.061509 | 0.068376 | -62.765763 | 0.005472 | 0.00537 | 0.004977 | -62.49202 | 0.015944 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.712295988310103, 0.0, 1.5259530597968394], [-2.549376915897062, 4.0304824578284615, 0.2304695465485481], [0.0, 0.0, 5.43624244]], "pbc": [true, true, true], "a": 4.95320767, "b": 4.77464425, "c": 5.43624244, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.712295988310103,0.0,1.5259530597968394],[-2.549376915897062,4.0304824578284615,0.23046954654854815],[0.0,0.0,5.43624244]],"pbc":[true,true,true],"a":4.95320767,"b":4.77464425,"c":5.43624244,"alpha":87.23328801,"beta":72.05681... | 0.005273 | 0.005472 | [
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cd-251023-5e5aff869a31463f8ce2cc36a5c8dfce | Sr2 I4 O12 | Sr4 I8 O24 | Aea2 | 41 | 0.000321 | 2025-11-24 01:54:51 | 1,064 | 2.172863 | 2.110907 | 2.149751 | 0.061956 | 0.038844 | 0.023112 | 0.061956 | -87.970032 | 0.005707 | 0.005187 | 0.005233 | -88.219482 | 0.013848 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.931619187531888, 0.0, 0.0001711134198744], [5.90634082238e-05, 5.762937812604905, -2.177091794883943], [0.0, 0.0, 8.71490882]], "pbc": [true, true, true], "a": 5.931619190000001, "b": 6.1604529800000005, "c": 8.714908... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.931619187531888,0.0,0.00017111341987438653],[0.00005906340822380468,5.762937812604905,-2.177091794883943],[0.0,0.0,8.71490882]],"pbc":[true,true,true],"a":5.931619190000001,"b":6.1604529800000005,"c":8.71490882,"alpha":110.69... | 0.005376 | 0.005707 | [
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cd-251023-378d260500ac4a05adf3a3b3a40bc3ac | K2 C2 O5 | K2 C2 O5 | P1 | 1 | -0.002977 | 2025-11-24 01:05:03 | 1,064 | 1.459281 | 1.632545 | 1.583857 | 0.173264 | 0.048688 | 0.124576 | 0.173264 | -60.162755 | 0.000651 | 0.001409 | 0.001231 | -60.226025 | 0.017746 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.253551909411398, 0.0, -0.0457230914110055], [-0.1100342104375939, 5.154340449854089, -2.1674277368099975], [0.0, 0.0, 6.80209072]], "pbc": [true, true, true], "a": 4.253797650000001, "b": 5.592591170000001, "c": 6.802... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.253551909411398,0.0,-0.04572309141100545],[-0.11003421043759394,5.154340449854089,-2.1674277368099975],[0.0,0.0,6.80209072]],"pbc":[true,true,true],"a":4.253797650000001,"b":5.592591170000001,"c":6.80209072,"alpha":112.802350... | 0.001097 | 0.001409 | [
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cd-251023-ca6484fd00d94ae7b52b45a1a4696dd8 | Rb3 P1 S5 | Rb6 P2 S10 | Cm | 8 | 0.003306 | 2025-11-24 08:43:53 | 1,064 | 2.020948 | 1.999884 | 2.089628 | 0.021064 | 0.089744 | 0.06868 | 0.089744 | -36.632717 | 0.005492 | 0.00595 | 0.006748 | -36.609646 | 0.013538 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.1455452850404235, 0.0, -2.9081914210284485], [-1.4461714741259466, 6.040052065099683, -2.74335228602127], [0.0, 0.0, 8.01430165]], "pbc": [true, true, true], "a": 6.798919340000001, "b": 6.78967029, "c": 8.01430165, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.1455452850404235,0.0,-2.9081914210284485],[-1.4461714741259466,6.040052065099683,-2.74335228602127],[0.0,0.0,8.01430165]],"pbc":[true,true,true],"a":6.798919340000001,"b":6.78967029,"c":8.01430165,"alpha":113.83147984,"beta":... | 0.006063 | 0.006748 | [
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cd-251023-497abaa034b24c03923360ecdfe89068 | K5 Sn2 S5 | K5 Sn2 S5 | Pm | 6 | 0.005419 | 2025-11-24 09:36:19 | 1,064 | 2.204142 | 2.280928 | 2.160577 | 0.076786 | 0.120351 | 0.043565 | 0.120351 | -44.642359 | 0.050428 | 0.042812 | 0.059938 | -45.172527 | 0.02118 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.327713816452188, 0.0, 0.0038623886817443], [0.0036374602931313, 7.8625356250222715, -0.9520282753149764], [0.0, 0.0, 11.46576566]], "pbc": [true, true, true], "a": 4.32771554, "b": 7.91996449, "c": 11.46576566, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.327713816452188,0.0,0.00386238868174427],[0.0036374602931313438,7.8625356250222715,-0.9520282753149764],[0.0,0.0,11.46576566]],"pbc":[true,true,true],"a":4.32771554,"b":7.91996449,"c":11.46576566,"alpha":96.90399903000001,"be... | 0.051059 | 0.059938 | [
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0.01... | 6 | 6 | 0.21256 | 0.066331 | 0.250245 | 0.067214 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-4f4a0cda5f774752810ed4c9b796c6f8 | Cs3 | Cs6 | C2 | 5 | 0 | 2025-11-24 10:52:30 | 1,064 | 1.535469 | 1.54156 | 0.871395 | 0.00609 | 0.670165 | 0.664075 | 0.670165 | -2.559999 | 0.669079 | 0.671495 | 1.158201 | -2.524982 | 0.012335 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.468829566184027, 0.0, 0.0368995534232009], [-2.7146437329151225, 4.7772805402516, -0.0413491775148025], [0.0, 0.0, 13.75182411]], "pbc": [true, true, true], "a": 5.468954050000001, "b": 5.49485302, "c": 13.75182411, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.468829566184027,0.0,0.036899553423200906],[-2.7146437329151225,4.7772805402516,-0.04134917751480247],[0.0,0.0,13.75182411]],"pbc":[true,true,true],"a":5.468954050000001,"b":5.49485302,"c":13.75182411,"alpha":90.43115907,"beta... | 0.832925 | 1.158201 | [
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cd-251023-46b13ae56ba24a72b472aaea4411f9a8 | Hf2 Be2 Tl1 | Hf4 Be4 Tl2 | Cmmm | 65 | 0.000006 | 2025-11-24 10:48:43 | 1,064 | 4.509325 | 3.983019 | 4.824609 | 0.526306 | 0.84159 | 0.315283 | 0.84159 | -30.306985 | 2.876007 | 3.661958 | 2.822986 | -30.419197 | 0.014021 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8111655646466684, 0.0, 0.0041092774995844], [0.0010151696087617, 3.38422547950214, -0.9601633516580899], [0.0, 0.0, 6.46239617]], "pbc": [true, true, true], "a": 3.81116778, "b": 3.51779715, "c": 6.46239617, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8111655646466684,0.0,0.004109277499584393],[0.0010151696087617485,3.38422547950214,-0.9601633516580899],[0.0,0.0,6.46239617]],"pbc":[true,true,true],"a":3.81116778,"b":3.51779715,"c":6.46239617,"alpha":105.83955660999999,"bet... | 3.120317 | 3.661958 | [
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cd-251023-2cd10dd78f1e47d5a1cb352a7455978b | La1 Hf2 N3 | La1 Hf2 N3 | P-3m1 | 164 | -0.00167 | 2025-11-24 10:42:09 | 1,064 | 1.258846 | 1.258932 | 1.309099 | 0.000085 | 0.050167 | 0.050252 | 0.050252 | -59.934173 | 6.800235 | 6.802037 | 4.519827 | -59.767788 | 0.002008 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2997707862720564, 0.0, 0.0003009952433359], [-1.6510601072486375, 2.8576547415238163, -0.0001503432039324], [0.0, 0.0, 8.5595736]], "pbc": [true, true, true], "a": 3.2997708000000006, "b": 3.3003318199999994, "c": 8.5... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2997707862720564,0.0,0.000300995243335897],[-1.6510601072486375,2.8576547415238163,-0.00015034320393244915],[0.0,0.0,8.5595736]],"pbc":[true,true,true],"a":3.2997708000000006,"b":3.3003318199999994,"c":8.5595736,"alpha":90.00... | 6.0407 | 6.802037 | [
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cd-251023-9ce6f58be4bf44d48d9469f6dcccf026 | K1 Sb1 Te1 S1 | K1 Sb1 Te1 S1 | P1 | 1 | 0.00165 | 2025-11-24 10:30:04 | 1,064 | 6.866612 | 5.998057 | 2.5524 | 0.868555 | 3.445657 | 4.314211 | 4.314211 | -14.993887 | 4.725278 | 3.168468 | 0.057848 | -14.980339 | 0.017764 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.407983208971994, 0.0, 0.0479958456662193], [-0.0073749877240706, 4.4931371781749965, 0.1097207740447893], [0.0, 0.0, 7.25913372]], "pbc": [true, true, true], "a": 4.4082445, "b": 4.4944827, "c": 7.25913372, "alpha": 8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.407983208971994,0.0,0.04799584566621933],[-0.007374987724070575,4.4931371781749965,0.10972077404478928],[0.0,0.0,7.25913372]],"pbc":[true,true,true],"a":4.4082445,"b":4.4944827,"c":7.25913372,"alpha":88.60113782000002,"beta":... | 2.650531 | 4.725278 | [
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0.0206504... | 6 | 6 | 4.268943 | 0.486786 | 4.295189 | 0.4608 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-44120a7ba1504b1681528308e3028989 | Ca1 Mg1 Cd1 P2 | Ca1 Mg1 Cd1 P2 | P3m1 | 156 | 0.000018 | 2025-11-24 10:37:35 | 1,064 | 3.810504 | 3.814056 | 3.623439 | 0.003553 | 0.190617 | 0.187065 | 0.190617 | -18.881569 | 0.414171 | 0.408319 | 0.336614 | -19.138512 | 0.002216 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.277813641205155, 0.0, -0.0018471437991009], [-2.137754104275383, 3.7078383570549454, 0.0026590858911583], [0.0, 0.0, 7.00153727]], "pbc": [true, true, true], "a": 4.27781404, "b": 4.27996086, "c": 7.00153727, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.277813641205155,0.0,-0.0018471437991008964],[-2.137754104275383,3.7078383570549454,0.002659085891158256],[0.0,0.0,7.00153727]],"pbc":[true,true,true],"a":4.27781404,"b":4.27996086,"c":7.00153727,"alpha":89.96440285,"beta":90.... | 0.386368 | 0.414171 | [
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cd-251023-4da96b5c4fd043ee9d44c85bd8e0a298 | Rb8 Cd2 P4 | Rb8 Cd2 P4 | P2_1/c | 14 | -0.000617 | 2025-11-24 10:35:41 | 1,064 | 3.051622 | 2.790779 | 2.638581 | 0.260843 | 0.152198 | 0.413041 | 0.413041 | -34.665708 | 0.114873 | 0.177334 | 0.27223 | -35.694847 | 0.027246 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.246757044378564, 0.0, 0.9962329607913482], [0.0123539884875417, 6.743832940226143, 0.0271233834672446], [0.0, 0.0, 9.79983029]], "pbc": [true, true, true], "a": 8.30671306, "b": 6.743898800000001, "c": 9.79983029, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.246757044378564,0.0,0.9962329607913482],[0.012353988487541686,6.743832940226143,0.02712338346724459],[0.0,0.0,9.79983029]],"pbc":[true,true,true],"a":8.30671306,"b":6.743898800000001,"c":9.79983029,"alpha":89.76956066,"beta":... | 0.188146 | 0.27223 | [
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cd-251023-1ad959a12c3b49bb9e49bdec4fdc2581 | Cs3 | Cs6 | Cm | 8 | 0 | 2025-11-24 10:56:13 | 1,064 | 1.490471 | 1.558709 | 1.02255 | 0.068238 | 0.536159 | 0.467921 | 0.536159 | -2.562599 | 0.722221 | 0.685984 | 0.979903 | -2.524982 | 0.019933 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.424969426819271, 0.0, -0.9263506456619256], [-2.8340302593158215, 4.677798155775696, -0.0146562051355836], [0.0, 0.0, 14.16081216]], "pbc": [true, true, true], "a": 5.50349151, "b": 5.469345289999999, "c": 14.16081216... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.424969426819271,0.0,-0.9263506456619256],[-2.8340302593158215,4.677798155775696,-0.014656205135583567],[0.0,0.0,14.16081216]],"pbc":[true,true,true],"a":5.50349151,"b":5.469345289999999,"c":14.16081216,"alpha":90.153535690000... | 0.796036 | 0.979903 | [
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cd-251023-13714c4202dc45e3aee27df278976f9e | Ta2 Nb2 P4 | Ta1 Nb1 P2 | Pmm2 | 25 | -0.000125 | 2025-11-24 10:33:19 | 1,064 | 5.422172 | 4.752855 | 4.761452 | 0.669317 | 0.008596 | 0.660721 | 0.669317 | -73.487591 | 2.166669 | 1.439282 | 1.437923 | -73.12973 | 0.002427 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.716741184846174, 0.0, 0.0004162463324029], [-0.0001963670517823, 4.728785473311553, 0.1187931452827877], [0.0, 0.0, 4.73028368]], "pbc": [true, true, true], "a": 5.7167412, "b": 4.73027736, "c": 4.73028368, "alpha": 8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.716741184846174,0.0,0.00041624633240292143],[-0.0001963670517822878,4.728785473311553,0.11879314528278768],[0.0,0.0,4.73028368]],"pbc":[true,true,true],"a":5.7167412,"b":4.73027736,"c":4.73028368,"alpha":88.56095933,"beta":89... | 1.681291 | 2.166669 | [
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cd-251023-30c72d06a60a4e0c9669fe2cf751dc71 | Sr1 Ca2 P2 | Sr1 Ca2 P2 | P-3m1 | 164 | -0.000006 | 2025-11-24 10:30:20 | 1,064 | 2.813581 | 2.814665 | 2.896086 | 0.001083 | 0.081422 | 0.082505 | 0.082505 | -21.990892 | 0.028967 | 0.02892 | 0.030265 | -22.18993 | 0.004415 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.7279905449887085, 0.0, -0.0004863191385606], [-2.36317503397692, 4.0986693272067525, 0.0003883693368872], [0.0, 0.0, 7.29562389]], "pbc": [true, true, true], "a": 4.72799057, "b": 4.7311401, "c": 7.29562389, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.7279905449887085,0.0,-0.00048631913856058334],[-2.36317503397692,4.0986693272067525,0.0003883693368871793],[0.0,0.0,7.29562389]],"pbc":[true,true,true],"a":4.72799057,"b":4.7311401,"c":7.29562389,"alpha":89.99529671,"beta":90... | 0.029384 | 0.030265 | [
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cd-251023-309b274183de417cbba3e4424e653c4b | Cs4 | Cs4 | P-1 | 2 | 0 | 2025-11-24 10:53:30 | 1,064 | 0.684655 | 1.184311 | 1.283578 | 0.499656 | 0.099267 | 0.598923 | 0.598923 | -3.261372 | 1.477752 | 0.863245 | 0.811832 | -3.366643 | 0.01761 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.440977915448253, 0.0, 0.1014774315753227], [-2.649306176334829, 8.227803439800391, -5.3807545055903905], [0.0, 0.0, 10.53091575]], "pbc": [true, true, true], "a": 5.44192414, "b": 10.181752880000001, "c": 10.53091575,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.440977915448253,0.0,0.1014774315753227],[-2.649306176334829,8.227803439800391,-5.3807545055903905],[0.0,0.0,10.53091575]],"pbc":[true,true,true],"a":5.44192414,"b":10.181752880000001,"c":10.53091575,"alpha":121.90216066999997... | 1.050943 | 1.477752 | [
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cd-251023-f96a3d76e1f343f0946f53d78a11885a | Na6 Cl2 O2 | Na6 Cl2 O2 | P4/mbm | 127 | -0.000227 | 2025-11-24 10:58:23 | 1,064 | 1.75606 | 1.752954 | 1.753211 | 0.003106 | 0.000257 | 0.00285 | 0.003106 | -36.330341 | 0.00689 | 0.006903 | 0.006902 | -36.043449 | 0.039912 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.577144600462236, 0.0, -0.0006734114806471], [-0.0009371283923494, 6.357762803291716, -0.0020097237641964], [0.0, 0.0, 6.36277033]], "pbc": [true, true, true], "a": 4.57714465, "b": 6.35776319, "c": 6.36277033, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.577144600462236,0.0,-0.00067341148064711],[-0.0009371283923494484,6.357762803291716,-0.0020097237641963726],[0.0,0.0,6.36277033]],"pbc":[true,true,true],"a":4.57714465,"b":6.35776319,"c":6.36277033,"alpha":90.01811151,"beta":... | 0.006898 | 0.006903 | [
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cd-251023-eb0c128f182b46afbeb18de7895ae89f | K2 Hf2 Ge1 S6 | K2 Hf2 Ge1 S6 | P312 | 149 | 0.000838 | 2025-11-24 11:21:41 | 1,064 | 3.065532 | 3.065239 | 2.461281 | 0.000294 | 0.603958 | 0.604252 | 0.604252 | -65.85558 | 0.038574 | 0.038578 | 0.010096 | -65.933319 | 0.007662 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.537745047029048, 0.0, -0.0331675580443991], [-3.2670609504416386, 5.656089450147542, 0.0355871028202362], [0.0, 0.0, 7.61862532]], "pbc": [true, true, true], "a": 6.537829180000001, "b": 6.5319446999999995, "c": 7.618... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.537745047029048,0.0,-0.033167558044399116],[-3.2670609504416386,5.656089450147542,0.03558710282023616],[0.0,0.0,7.61862532]],"pbc":[true,true,true],"a":6.537829180000001,"b":6.5319446999999995,"c":7.61862532,"alpha":89.687841... | 0.029083 | 0.038578 | [
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0.037114315... | 6 | 6 | 0.238483 | 0.144222 | 0.248992 | 0.153611 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-6c66fc53371f4831883c92cd05185914 | Hf1 Ni1 Te2 | Hf1 Ni1 Te2 | P3m1 | 156 | 0.000093 | 2025-11-24 10:33:22 | 1,064 | 5.173415 | 5.197081 | 3.221826 | 0.023665 | 1.975255 | 1.95159 | 1.975255 | -24.659044 | 1.214507 | 1.196306 | 0.39757 | -24.704243 | 0.009747 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.18800686990782, 0.0, -0.0082216341509253], [-2.0941943991994387, 3.62912943472911, -0.0052355993135883], [0.0, 0.0, 7.28829937]], "pbc": [true, true, true], "a": 4.18801494, "b": 4.19001886, "c": 7.28829937, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.18800686990782,0.0,-0.008221634150925335],[-2.0941943991994387,3.62912943472911,-0.0052355993135882635],[0.0,0.0,7.28829937]],"pbc":[true,true,true],"a":4.18801494,"b":4.19001886,"c":7.28829937,"alpha":90.07159343,"beta":90.1... | 0.936128 | 1.214507 | [
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0.07513189... | 6 | 6 | 1.952339 | 1.502729 | 1.955308 | 1.518346 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-1fde5a5b1853467c8f4b57fe367e9c82 | Na2 B2 S4 | Na2 B2 S4 | P2 | 3 | 0.003926 | 2025-11-24 10:42:47 | 1,064 | 1.933058 | 1.803444 | 1.803527 | 0.129614 | 0.000083 | 0.129531 | 0.129614 | -38.405072 | 0.003776 | 0.003161 | 0.00316 | -38.363373 | 0.005712 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.113616971539426, 0.0, -0.0901678677847064], [-0.0231841595609452, 6.628682639408664, -0.1605389819636427], [0.0, 0.0, 6.62769618]], "pbc": [true, true, true], "a": 5.11441187, "b": 6.6306669199999995, "c": 6.62769618,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.113616971539426,0.0,-0.0901678677847064],[-0.023184159560945244,6.628682639408664,-0.16053898196364266],[0.0,0.0,6.62769618]],"pbc":[true,true,true],"a":5.11441187,"b":6.6306669199999995,"c":6.62769618,"alpha":91.38735743,"be... | 0.003366 | 0.003776 | [
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cd-251023-7192d286495e4369811f907e9236101c | K1 Hf2 S4 | K1 Hf2 S4 | P2/m | 10 | 0.000013 | 2025-11-24 10:53:43 | 1,064 | 2.524524 | 2.282484 | 2.355689 | 0.24204 | 0.073205 | 0.168835 | 0.24204 | -48.692742 | 0.040265 | 0.075729 | 0.01645 | -48.687641 | 0.004436 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6636126784880267, 0.0, -0.0085734036141371], [-0.0029011052212199, 6.016000754732833, -1.6647940674955797], [0.0, 0.0, 8.02356819]], "pbc": [true, true, true], "a": 3.6636227100000003, "b": 6.24210003, "c": 8.02356819... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6636126784880267,0.0,-0.008573403614137137],[-0.002901105221219858,6.016000754732833,-1.6647940674955797],[0.0,0.0,8.02356819]],"pbc":[true,true,true],"a":3.6636227100000003,"b":6.24210003,"c":8.02356819,"alpha":105.4682391,"... | 0.044148 | 0.075729 | [
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cd-251023-f67a06d9d56b47c48d831c77e4e41828 | K8 Sb3 Au1 | K8 Sb3 Au1 | P-6m2 | 187 | 0.000504 | 2025-11-24 11:26:33 | 1,064 | 2.585561 | 2.587225 | 3.647298 | 0.001665 | 1.060073 | 1.061738 | 1.061738 | -29.492807 | 0.361972 | 0.364464 | 0.528569 | -29.8414 | 0.01153 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.0101629151076486, 0.0, -0.0013197171258098], [-3.00196157660249, 5.213413551752441, -0.0018740887406704], [0.0, 0.0, 16.0260258]], "pbc": [true, true, true], "a": 6.01016306, "b": 6.01593365, "c": 16.0260258, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.0101629151076486,0.0,-0.0013197171258097853],[-3.00196157660249,5.213413551752441,-0.0018740887406703834],[0.0,0.0,16.0260258]],"pbc":[true,true,true],"a":6.01016306,"b":6.01593365,"c":16.0260258,"alpha":90.01784883,"beta":90... | 0.418335 | 0.528569 | [
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cd-251023-55bfa5b453094c269bfc0988d5b084bb | K2 Be2 Se3 | K4 Be4 Se6 | Imm2 | 44 | 0.005843 | 2025-11-24 11:18:24 | 1,064 | 2.095986 | 2.005501 | 2.096991 | 0.090485 | 0.09149 | 0.001005 | 0.09149 | -26.486844 | 0.007657 | 0.005884 | 0.008512 | -26.813654 | 0.008418 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.595279478149477, 0.0, -1.53205329597332], [-1.0213997557135832, 5.914997724782967, -2.9538738916985543], [0.0, 0.0, 7.56016389]], "pbc": [true, true, true], "a": 4.843942690000001, "b": 6.689979560000001, "c": 7.56016... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.595279478149477,0.0,-1.53205329597332],[-1.0213997557135832,5.914997724782967,-2.9538738916985543],[0.0,0.0,7.56016389]],"pbc":[true,true,true],"a":4.843942690000001,"b":6.689979560000001,"c":7.56016389,"alpha":116.2019926599... | 0.007351 | 0.008512 | [
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cd-251023-83928ac9b8ed45ddad852b30db5392d5 | Cs4 | Cs4 | Fmmm | 69 | 0 | 2025-11-24 10:36:35 | 1,064 | 1.510105 | 1.498857 | 1.535813 | 0.011248 | 0.036955 | 0.025708 | 0.036955 | -3.399366 | 0.677138 | 0.686056 | 0.768258 | -3.366643 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.471177367672637, 0.0, -0.0652865512923229], [0.176084481060925, 5.485644823720488, -0.0559913049179486], [0.0, 0.0, 16.75267638]], "pbc": [true, true, true], "a": 5.47156688, "b": 5.48875577, "c": 16.75267638, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.471177367672637,0.0,-0.0652865512923229],[0.17608448106092497,5.485644823720488,-0.05599130491794857],[0.0,0.0,16.75267638]],"pbc":[true,true,true],"a":5.47156688,"b":5.48875577,"c":16.75267638,"alpha":90.58448968,"beta":90.6... | 0.710484 | 0.768258 | [
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cd-251023-f12a6cce2fba4b308efde67885c4108d | Cs2 Se2 O2 F6 | Cs2 Se2 O2 F6 | P1 | 1 | 0.000769 | 2025-11-24 10:33:21 | 1,064 | 1.585466 | 1.652242 | 1.63181 | 0.066776 | 0.020432 | 0.046344 | 0.066776 | -52.564346 | 0.001671 | 0.001907 | 0.001747 | -53.116783 | 0.021624 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9287176663821075, 0.0, 0.0737741860597249], [0.2279394259080753, 6.634006478759664, -0.0235015555309803], [0.0, 0.0, 8.53680962]], "pbc": [true, true, true], "a": 4.929269770000001, "b": 6.637962840000001, "c": 8.5368... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.9287176663821075,0.0,0.07377418605972486],[0.22793942590807534,6.634006478759664,-0.02350155553098032],[0.0,0.0,8.53680962]],"pbc":[true,true,true],"a":4.929269770000001,"b":6.637962840000001,"c":8.53680962,"alpha":90.2028548... | 0.001775 | 0.001907 | [
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cd-251023-5751aa8ba23943c08a69055fca3baea3 | Cs4 | Cs2 | C2/m | 12 | 0 | 2025-11-24 11:04:31 | 1,064 | 1.592813 | 1.561737 | 1.476206 | 0.031076 | 0.085532 | 0.116608 | 0.116608 | -3.402964 | 0.69732 | 0.735271 | 0.706812 | -3.366643 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.509460983334157, 0.0, -0.0600931923457841], [0.0917425411237992, 5.560357440071169, -0.0976038546976378], [0.0, 0.0, 16.35770996]], "pbc": [true, true, true], "a": 5.5097887, "b": 5.5619707, "c": 16.35770996, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.509460983334157,0.0,-0.06009319234578414],[0.09174254112379925,5.560357440071169,-0.09760385469763777],[0.0,0.0,16.35770996]],"pbc":[true,true,true],"a":5.5097887,"b":5.5619707,"c":16.35770996,"alpha":91.0055026,"beta":90.624... | 0.713134 | 0.735271 | [
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cd-251023-e8fd1999c1834c338c3060361a4209dd | Rb6 Br2 O2 | Rb6 Br2 O2 | P4/mbm | 127 | -0.000076 | 2025-11-24 12:09:16 | 1,064 | 1.72716 | 1.714516 | 1.714545 | 0.012644 | 0.000029 | 0.012615 | 0.012644 | -31.447325 | 0.207798 | 0.144443 | 0.144441 | -31.690157 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.636194833784485, 0.0, -0.0059173035516065], [-0.0097990668488148, 7.827420537155528, -0.001852322820367], [0.0, 0.0, 7.83403822]], "pbc": [true, true, true], "a": 5.63619794, "b": 7.82742689, "c": 7.83403822, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.636194833784485,0.0,-0.005917303551606487],[-0.009799066848814805,7.827420537155528,-0.001852322820366985],[0.0,0.0,7.83403822]],"pbc":[true,true,true],"a":5.63619794,"b":7.82742689,"c":7.83403822,"alpha":90.01355877,"beta":9... | 0.165561 | 0.207798 | [
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cd-251023-78bba2d5eca6449590d2c41bf2b4f624 | La2 Ta2 N4 O2 | La2 Ta2 N4 O2 | Pmc2_1 | 26 | -0.002182 | 2025-11-24 11:37:08 | 1,064 | 3.29342 | 2.951203 | 3.158448 | 0.342217 | 0.207245 | 0.134973 | 0.342217 | -96.529134 | 0.033415 | 0.019992 | 0.031487 | -96.491577 | 0.012174 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.101956673588604, 0.0, -0.0016858022410338], [4.27302982766e-05, 5.698390598273256, -0.0235085117589195], [0.0, 0.0, 5.82318411]], "pbc": [true, true, true], "a": 4.1019570199999995, "b": 5.698439090000001, "c": 5.8231... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.101956673588604,0.0,-0.0016858022410338055],[0.000042730298276632464,5.698390598273256,-0.023508511758919468],[0.0,0.0,5.82318411]],"pbc":[true,true,true],"a":4.1019570199999995,"b":5.698439090000001,"c":5.82318411,"alpha":90... | 0.028298 | 0.033415 | [
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cd-251023-2d392a4bdcf74e9c90ebf17ed0c1a8ab | Rb8 Hg4 | Rb16 Hg8 | C2/c | 15 | 0.001029 | 2025-11-24 11:57:45 | 1,064 | 2.067687 | 1.513223 | 2.108538 | 0.554464 | 0.595316 | 0.040852 | 0.595316 | -10.108024 | 3.023645 | 3.327964 | 3.282748 | -10.815009 | 0.017744 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.285538877536039, 0.0, 2.1261234778247546], [3.627235789185496, 6.770191068698913, 1.1034387820301026], [0.0, 0.0, 13.63585101]], "pbc": [true, true, true], "a": 7.5894319800000005, "b": 7.75950409, "c": 13.63585101, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.285538877536039,0.0,2.1261234778247546],[3.627235789185496,6.770191068698913,1.1034387820301026],[0.0,0.0,13.63585101]],"pbc":[true,true,true],"a":7.5894319800000005,"b":7.75950409,"c":13.63585101,"alpha":81.82455092000001,"b... | 3.211452 | 3.327964 | [
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cd-251023-5a30d66deb514450847fe38400d3828e | Cs7 Ta1 As3 O1 | Cs7 Ta1 As3 O1 | P1 | 1 | 0.000007 | 2025-11-24 12:01:16 | 1,064 | 2.296797 | 2.478466 | 2.361829 | 0.181669 | 0.116637 | 0.065033 | 0.181669 | -44.710499 | 0.335075 | 0.38078 | 0.426894 | -45.318634 | 0.053244 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.05353611976699, 0.0, 0.2082694055378631], [0.0500477066585248, 8.284716452327359, -5.769868291687463], [0.0, 0.0, 10.57490527]], "pbc": [true, true, true], "a": 7.056610230000001, "b": 10.09605921, "c": 10.57490527, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.05353611976699,0.0,0.20826940553786313],[0.05004770665852476,8.284716452327359,-5.769868291687463],[0.0,0.0,10.57490527]],"pbc":[true,true,true],"a":7.056610230000001,"b":10.09605921,"c":10.57490527,"alpha":124.85468734999999... | 0.380916 | 0.426894 | [
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cd-251023-eb37e12bfe034e6aac6b4adffcb71f48 | Sr1 Bi1 N1 O5 | Sr1 Bi1 N1 O5 | P1 | 1 | 0.003935 | 2025-11-24 11:52:46 | 1,064 | 2.103058 | 2.098441 | 2.043147 | 0.004617 | 0.055294 | 0.059911 | 0.059911 | -49.447362 | 0.007323 | 0.007482 | 0.007048 | -49.532829 | 0.029612 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9591517826878704, 0.0, 0.7504934167202107], [0.1010154775916508, 3.9375357267891857, -0.8888577766074582], [0.0, 0.0, 8.29124314]], "pbc": [true, true, true], "a": 4.02965547, "b": 4.037878140000001, "c": 8.29124314, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9591517826878704,0.0,0.7504934167202107],[0.10101547759165078,3.9375357267891857,-0.8888577766074582],[0.0,0.0,8.29124314]],"pbc":[true,true,true],"a":4.02965547,"b":4.037878140000001,"c":8.29124314,"alpha":102.71666371000002... | 0.007284 | 0.007482 | [
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cd-251023-f6bffcdac82241f282e18a4d4f0b6d83 | Cs4 | Cs4 | C2/m | 12 | 0 | 2025-11-24 12:03:22 | 1,064 | 1.33021 | 1.135083 | 1.275826 | 0.195127 | 0.140742 | 0.054384 | 0.195127 | -3.405503 | 1.045399 | 1.051244 | 1.011698 | -3.366643 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.828057663118896, 0.0, -2.8166712317346634], [-4.316565412798207, 9.019002863348337, -2.474028216047572], [0.0, 0.0, 11.05218288]], "pbc": [true, true, true], "a": 5.58961337, "b": 10.30028957, "c": 11.05218288, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.828057663118896,0.0,-2.8166712317346634],[-4.316565412798207,9.019002863348337,-2.474028216047572],[0.0,0.0,11.05218288]],"pbc":[true,true,true],"a":5.58961337,"b":10.30028957,"c":11.05218288,"alpha":103.89776411999999,"beta"... | 1.036114 | 1.051244 | [
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cd-251023-e59f5e4a8bb24fcbb80e8c5126c55939 | La4 W2 N8 | La4 W2 N8 | Pm | 6 | -0.00148 | 2025-11-24 11:39:43 | 1,064 | 2.782531 | 2.69363 | 2.668223 | 0.088902 | 0.025407 | 0.114309 | 0.114309 | -128.38912 | 0.016765 | 0.015555 | 0.014598 | -128.477982 | 0.034016 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.763488231834081, 0.0, 0.001725071749554], [-2.6343097516054708, 5.292239354121288, 0.0054664842514299], [0.0, 0.0, 7.64362415]], "pbc": [true, true, true], "a": 5.76348849, "b": 5.91163388, "c": 7.64362415, "alpha": 8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.763488231834081,0.0,0.0017250717495539668],[-2.6343097516054708,5.292239354121288,0.005466484251429904],[0.0,0.0,7.64362415]],"pbc":[true,true,true],"a":5.76348849,"b":5.91163388,"c":7.64362415,"alpha":89.94701862,"beta":89.9... | 0.015639 | 0.016765 | [
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0.0558... | 6 | 6 | 0.262286 | 0.737456 | 0.260614 | 0.727424 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-cddb154681ce4d93bceec8f7e3db3ddf | Rb1 Ge2 P2 | Rb2 Ge4 P4 | C2/m | 12 | -0.003762 | 2025-11-24 11:42:18 | 1,064 | 4.334389 | 2.951573 | 3.163799 | 1.382816 | 0.212227 | 1.17059 | 1.382816 | -21.421477 | 0.728442 | 1.149557 | 0.289873 | -22.020098 | 0.016753 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6101078600664347, 0.0, 0.9011204213783411], [-0.0766232725434796, 4.658370502672346, 0.3048542268812369], [0.0, 0.0, 7.61523341]], "pbc": [true, true, true], "a": 3.72087312, "b": 4.668963799999999, "c": 7.61523341, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6101078600664347,0.0,0.9011204213783411],[-0.07662327254347957,4.658370502672346,0.3048542268812369],[0.0,0.0,7.61523341]],"pbc":[true,true,true],"a":3.72087312,"b":4.668963799999999,"c":7.61523341,"alpha":86.25627951000001,"... | 0.722624 | 1.149557 | [
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cd-251023-4172c40f978644618e79f6eac2e48e70 | K6 Pt2 O4 | K12 Pt4 O8 | C2/m | 12 | -0.000358 | 2025-11-24 11:50:39 | 1,064 | 1.908169 | 2.145055 | 2.073852 | 0.236886 | 0.071203 | 0.165684 | 0.236886 | -49.836959 | 0.034745 | 0.050605 | 0.047568 | -50.352108 | 0.033897 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.088159508875123, 0.0, -0.0007886864142283], [-2.5516775079176863, 5.844493777663725, -0.8411375620559014], [0.0, 0.0, 10.53263386]], "pbc": [true, true, true], "a": 5.08815957, "b": 6.4324706, "c": 10.53263386, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.088159508875123,0.0,-0.0007886864142283098],[-2.5516775079176863,5.844493777663725,-0.8411375620559014],[0.0,0.0,10.53263386]],"pbc":[true,true,true],"a":5.08815957,"b":6.4324706,"c":10.53263386,"alpha":97.51376093,"beta":90.... | 0.044306 | 0.050605 | [
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cd-251023-eaf9ffa8cc9d4524829511b5ff867de2 | Li2 Nb2 Mo2 N6 | Li2 Nb2 Mo2 N6 | P2/m | 10 | -0.000076 | 2025-11-24 12:06:19 | 1,064 | 4.384966 | 3.525232 | 2.423843 | 0.859734 | 1.101389 | 1.961123 | 1.961123 | -105.092391 | 0.402774 | 0.554403 | 0.931352 | -104.769722 | 0.008018 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.9772764871081274, 0.0, 0.0035301897829805], [0.0007734173397809, 5.038798939341548, -1.1031158734002577], [0.0, 0.0, 8.14504869]], "pbc": [true, true, true], "a": 2.9772785799999997, "b": 5.15813532, "c": 8.14504869, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[2.9772764871081274,0.0,0.003530189782980516],[0.0007734173397808762,5.038798939341548,-1.1031158734002577],[0.0,0.0,8.14504869]],"pbc":[true,true,true],"a":2.9772785799999997,"b":5.15813532,"c":8.14504869,"alpha":102.34862111,"... | 0.62951 | 0.931352 | [
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0.08787... | 6 | 6 | 2.176102 | 0.8393 | 2.198146 | 0.805233 | crystal-diffusers | test_08-25_11-04/epoch=14-step=0240.ckpt |
cd-251023-c1928936810c4c9787f9db9b724f6f5e | Te6 Mo6 | Te6 Mo6 | P-1 | 2 | -0.003485 | 2025-11-24 11:55:19 | 1,064 | 3.71921 | 2.793721 | 2.737785 | 0.92549 | 0.055936 | 0.981425 | 0.981425 | -87.227151 | 0.138295 | 0.291332 | 0.274711 | -87.052498 | 0.005163 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.646218411057035, 0.0, -0.120164493573794], [0.007759248735857, 10.814729356712105, -0.8398192748447885], [0.0, 0.0, 13.80332678]], "pbc": [true, true, true], "a": 4.64777205, "b": 10.84729126, "c": 13.80332678, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.646218411057035,0.0,-0.12016449357379398],[0.007759248735857046,10.814729356712105,-0.8398192748447885],[0.0,0.0,13.80332678]],"pbc":[true,true,true],"a":4.64777205,"b":10.84729126,"c":13.80332678,"alpha":94.44039902,"beta":9... | 0.23478 | 0.291332 | [
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0.23057165396... | 6 | 6 | 0.956278 | 0.274757 | 0.930673 | 0.292469 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-4e4e3c5a0041492597de5d41a99eb9e7 | La8 As7 I1 | La8 As7 I1 | P2/m | 10 | 0.000267 | 2025-11-24 13:26:41 | 1,064 | 3.266696 | 3.231853 | 1.969017 | 0.034844 | 1.262835 | 1.297679 | 1.297679 | -98.104578 | 0.433481 | 0.400714 | 0.709669 | -98.392021 | 0.005409 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.3911096467429, 0.0, -0.0006163548837596], [0.0004606914231418, 7.515546462471685, 1.3664857584333883], [0.0, 0.0, 14.64986781]], "pbc": [true, true, true], "a": 4.39110969, "b": 7.638764439999999, "c": 14.64986781, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.3911096467429,0.0,-0.0006163548837595985],[0.00046069142314178924,7.515546462471685,1.3664857584333883],[0.0,0.0,14.64986781]],"pbc":[true,true,true],"a":4.39110969,"b":7.638764439999999,"c":14.64986781,"alpha":79.69498555,"b... | 0.514621 | 0.709669 | [
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0.049170000... | 6 | 6 | 0.296025 | 0.897985 | 0.295182 | 0.893702 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-91c76036d1ef4ca5835fc58e05b91b13 | K3 Rb5 B2 S8 | K3 Rb5 B2 S8 | P1 | 1 | null | 2025-11-24 13:29:51 | 1,064 | 1.961234 | 1.99084 | 1.928557 | 0.029606 | 0.062282 | 0.032676 | 0.062282 | -71.776348 | 0.00617 | 0.006605 | 0.005833 | -72.25901 | 0.032333 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.569930490026742, 0.0, -0.6799122207706862], [-1.8507676701040918, 6.342477797974845, -0.7032009080726801], [0.0, 0.0, 13.59393041]], "pbc": [true, true, true], "a": 6.60501834, "b": 6.644310129999999, "c": 13.59393041... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.569930490026742,0.0,-0.6799122207706862],[-1.8507676701040918,6.342477797974845,-0.7032009080726801],[0.0,0.0,13.59393041]],"pbc":[true,true,true],"a":6.60501834,"b":6.644310129999999,"c":13.59393041,"alpha":96.0752796,"beta"... | 0.006203 | 0.006605 | [
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-0.0... | 6 | 6 | 0.116391 | 0.057715 | 0.113213 | 0.0575 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-c1a02df864e34de392169dca39ea0c86 | Li1 La1 Mg1 P2 | Li1 La1 Mg1 P2 | P3m1 | 156 | null | 2025-11-24 12:55:57 | 1,064 | 3.947826 | 3.946416 | 3.550834 | 0.001409 | 0.395582 | 0.396992 | 0.396992 | -24.524994 | 0.128944 | 0.128851 | 0.086149 | -24.668795 | 0.004035 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.273004435500408, 0.0, -0.005041835850679], [-2.1379467540122397, 3.699727183263742, 0.0048263334000233], [0.0, 0.0, 6.96702746]], "pbc": [true, true, true], "a": 4.27300741, "b": 4.27303415, "c": 6.96702746, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.273004435500408,0.0,-0.005041835850678955],[-2.1379467540122397,3.699727183263742,0.004826333400023315],[0.0,0.0,6.96702746]],"pbc":[true,true,true],"a":4.27300741,"b":4.27303415,"c":6.96702746,"alpha":89.93528518999999,"beta... | 0.114648 | 0.128944 | [
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0.0563100062... | 6 | 6 | 0.230693 | 0.184197 | 0.22796 | 0.184337 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-7e6fe66112b84ee39df162c5038d8ceb | Cs2 Te2 S4 | Cs2 Te2 S4 | P-1 | 2 | 0.005955 | 2025-11-24 13:08:06 | 1,064 | 2.392456 | 2.192247 | 1.922885 | 0.200209 | 0.269362 | 0.469571 | 0.469571 | -28.434153 | 0.254843 | 0.110207 | 0.485989 | -28.572544 | 0.034833 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.783229692118966, 0.0, 0.2034497552265543], [-0.157030104662338, 6.526106982225898, 3.0811810680366913], [0.0, 0.0, 9.57710155]], "pbc": [true, true, true], "a": 4.7875545, "b": 7.218615349999999, "c": 9.57710155, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.783229692118966,0.0,0.2034497552265543],[-0.15703010466233805,6.526106982225898,3.0811810680366913],[0.0,0.0,9.57710155]],"pbc":[true,true,true],"a":4.7875545,"b":7.218615349999999,"c":9.57710155,"alpha":64.73292643,"beta":87... | 0.283679 | 0.485989 | [
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-0.034... | 6 | 6 | 0.475504 | 0.079775 | 0.47822 | 0.081884 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-a03479facd4841748488813da534ed3f | Ba2 Sn2 As2 P1 | Ba4 Sn4 As4 P2 | C2/m | 12 | 0.003003 | 2025-11-24 13:33:03 | 1,064 | 3.809802 | 4.033448 | 2.828671 | 0.223647 | 1.204777 | 0.981131 | 1.204777 | -30.951326 | 0.870281 | 1.042644 | 2.223889 | -31.335382 | 0.023094 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.393374024933856, 0.0, 0.0045682724794145], [2.200061540074503, 7.6232731500560655, 2.181913879868113], [0.0, 0.0, 6.88579079]], "pbc": [true, true, true], "a": 4.3933764, "b": 8.228931430000001, "c": 6.88579079, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.393374024933856,0.0,0.004568272479414464],[2.200061540074503,7.6232731500560655,2.181913879868113],[0.0,0.0,6.88579079]],"pbc":[true,true,true],"a":4.3933764,"b":8.228931430000001,"c":6.88579079,"alpha":74.6240422,"beta":89.9... | 1.378938 | 2.223889 | [
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0.08651... | 6 | 6 | 0.780046 | 0.868327 | 0.781634 | 0.86387 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-dc007e6d6939410e8af1b0ed4ab68bc0 | K5 Tl1 O4 | K10 Tl2 O8 | Cm | 8 | 0.006449 | 2025-11-24 13:17:18 | 1,064 | 2.005911 | 2.03655 | 1.892023 | 0.03064 | 0.144527 | 0.113887 | 0.144527 | -37.633495 | 0.303279 | 0.391839 | 0.408108 | -38.351784 | 0.062098 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8527561711607365, 0.0, -0.8399005159458774], [-0.0679876774032178, 6.4413439407436694, -0.3135937385092522], [0.0, 0.0, 9.25428963]], "pbc": [true, true, true], "a": 3.9432427, "b": 6.44933137, "c": 9.25428963, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8527561711607365,0.0,-0.8399005159458774],[-0.06798767740321782,6.4413439407436694,-0.31359373850925215],[0.0,0.0,9.25428963]],"pbc":[true,true,true],"a":3.9432427,"b":6.44933137,"c":9.25428963,"alpha":92.78706185000001,"beta... | 0.367742 | 0.408108 | [
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cd-251023-322a54dae58349abb00f80176b954980 | La4 As3 Se1 | La8 As6 Se2 | Cmmm | 65 | 0.000047 | 2025-11-24 13:04:55 | 1,064 | 3.334107 | 3.145306 | 3.207984 | 0.188802 | 0.062679 | 0.126123 | 0.188802 | -50.87058 | 0.198929 | 0.223937 | 0.199658 | -50.982258 | 0.002557 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.367606895309897, 0.0, 0.000202408135323], [-0.000286264855384, 7.1312833525877934, -2.5173967835405557], [0.0, 0.0, 7.56274446]], "pbc": [true, true, true], "a": 4.367606899999999, "b": 7.562571580000001, "c": 7.56274... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.367606895309897,0.0,0.00020240813532299573],[-0.0002862648553839764,7.1312833525877934,-2.5173967835405557],[0.0,0.0,7.56274446]],"pbc":[true,true,true],"a":4.367606899999999,"b":7.562571580000001,"c":7.56274446,"alpha":109.4... | 0.207508 | 0.223937 | [
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0.05871658... | 6 | 6 | 0.505076 | 0.62714 | 0.502343 | 0.625792 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-a2efbc6cd86041cbb91b097c50863254 | K1 Sn4 Se5 | K2 Sn8 Se10 | Cm | 8 | 0.000062 | 2025-11-24 13:10:55 | 1,064 | 4.341064 | 3.806708 | 3.779835 | 0.534356 | 0.026873 | 0.561229 | 0.561229 | -39.43865 | 0.388246 | 0.804567 | 0.866863 | -40.261047 | 0.02377 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.264396452904856, 0.0, 0.0025072958304713], [-2.1303559671439634, 6.322237611427478, -3.707297071202103], [0.0, 0.0, 10.84509001]], "pbc": [true, true, true], "a": 4.264397190000001, "b": 7.63237555, "c": 10.84509001, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.264396452904856,0.0,0.0025072958304712583],[-2.1303559671439634,6.322237611427478,-3.707297071202103],[0.0,0.0,10.84509001]],"pbc":[true,true,true],"a":4.264397190000001,"b":7.63237555,"c":10.84509001,"alpha":119.06051116,"be... | 0.686559 | 0.866863 | [
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0.07703587... | 6 | 6 | 0.470813 | 0.863807 | 0.468052 | 0.869303 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-91f21d3b7138406a8af6c766d37e2165 | Na1 Mg1 S1 F1 | Na1 Mg1 S1 F1 | P3m1 | 156 | null | 2025-11-24 13:14:27 | 1,064 | 1.878993 | 1.879818 | 1.762046 | 0.000825 | 0.117771 | 0.116947 | 0.117771 | -17.132377 | 0.003832 | 0.00383 | 0.002639 | -17.255669 | 0.010083 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.882445310871674, 0.0, 0.0032246219584896], [-1.9414131633803016, 3.369045555098396, -0.0060111486555631], [0.0, 0.0, 5.80105927]], "pbc": [true, true, true], "a": 3.8824466500000003, "b": 3.88839159, "c": 5.80105927, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.882445310871674,0.0,0.0032246219584896],[-1.9414131633803016,3.369045555098396,-0.006011148655563123],[0.0,0.0,5.80105927]],"pbc":[true,true,true],"a":3.8824466500000003,"b":3.88839159,"c":5.80105927,"alpha":90.08857481999999... | 0.003434 | 0.003832 | [
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cd-251023-d6b463a0c7c644cc814bc206d4e128e4 | K5 Tl1 O3 F2 | K5 Tl1 O3 F2 | Pm | 6 | 0.003415 | 2025-11-24 15:33:22 | 1,064 | 2.007315 | 1.96853 | 1.996014 | 0.038785 | 0.027484 | 0.011301 | 0.038785 | -44.00965 | 0.062546 | 0.031775 | 0.02778 | -44.863068 | 0.018605 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8815967857772926, 0.0, -0.0242379736331747], [0.0175506060216236, 6.346413327673493, -2.5524505897987346], [0.0, 0.0, 9.81704629]], "pbc": [true, true, true], "a": 3.8816724600000003, "b": 6.840487859999999, "c": 9.81... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8815967857772926,0.0,-0.024237973633174745],[0.017550606021623557,6.346413327673493,-2.5524505897987346],[0.0,0.0,9.81704629]],"pbc":[true,true,true],"a":3.8816724600000003,"b":6.840487859999999,"c":9.81704629,"alpha":111.909... | 0.040701 | 0.062546 | [
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cd-251023-41c4350991c9477fbc4213caa02db489 | Na5 Nb1 W1 N5 | Na5 Nb1 W1 N5 | P1 | 1 | 0.004664 | 2025-11-24 15:16:44 | 1,064 | 2.268735 | 2.191969 | 1.657619 | 0.076766 | 0.53435 | 0.611116 | 0.611116 | -77.164005 | 0.494328 | 0.913197 | 0.639924 | -76.816757 | 0.087139 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.711184132695941, 0.0, -0.0214171223115938], [-2.8490739689473306, 5.4043952992156985, -0.0028222945055743], [0.0, 0.0, 6.87688853]], "pbc": [true, true, true], "a": 5.71122429, "b": 6.10939596, "c": 6.87688853, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.711184132695941,0.0,-0.02141712231159382],[-2.8490739689473306,5.4043952992156985,-0.0028222945055743436],[0.0,0.0,6.87688853]],"pbc":[true,true,true],"a":5.71122429,"b":6.10939596,"c":6.87688853,"alpha":90.02646834,"beta":90... | 0.682483 | 0.913197 | [
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0.00... | 6 | 6 | 0.247831 | 1.194467 | 0.212176 | 1.150242 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-e84508d636d9462588706327c181b58c | Na1 Sr1 Mo2 N5 | Na2 Sr2 Mo4 N10 | Amm2 | 38 | 0.002876 | 2025-11-24 15:14:34 | 1,064 | 3.774648 | 3.243772 | 3.173752 | 0.530876 | 0.07002 | 0.600896 | 0.600896 | -70.518474 | 0.118183 | 0.076547 | 0.074864 | -70.799995 | 0.015647 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.4523719488101454, 0.0, 9.06401762361e-05], [4.8958262777e-05, 6.236428805537513, 1.3011374780347826], [0.0, 0.0, 6.37123206]], "pbc": [true, true, true], "a": 3.4523719500000003, "b": 6.370714480000001, "c": 6.3712320... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.4523719488101454,0.0,0.00009064017623608912],[0.00004895826277704274,6.236428805537513,1.3011374780347826],[0.0,0.0,6.37123206]],"pbc":[true,true,true],"a":3.4523719500000003,"b":6.370714480000001,"c":6.37123206,"alpha":78.21... | 0.089865 | 0.118183 | [
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0.0477... | 6 | 6 | 0.2022 | 0.158278 | 0.217142 | 0.155629 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-9a92f266d34740a896d6ee347a6809f0 | Ba8 P12 | Ba8 P12 | P1 | 1 | 0.000593 | 2025-11-24 14:39:54 | 1,064 | 3.308041 | 3.610589 | 3.29595 | 0.302548 | 0.314639 | 0.012092 | 0.314639 | -96.929546 | 0.792992 | 0.576153 | 0.917869 | -98.029083 | 0.051757 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.358538328849117, 0.0, 0.4917853378119031], [0.1779391010291575, 7.5249732406486265, 0.0799423148191655], [0.0, 0.0, 12.75771751]], "pbc": [true, true, true], "a": 6.37752793, "b": 7.527501269999999, "c": 12.75771751, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.358538328849117,0.0,0.49178533781190314],[0.17793910102915747,7.5249732406486265,0.07994231481916547],[0.0,0.0,12.75771751]],"pbc":[true,true,true],"a":6.37752793,"b":7.527501269999999,"c":12.75771751,"alpha":89.39150547,"bet... | 0.762338 | 0.917869 | [
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0.07566921415... | 6 | 6 | 0.440424 | 0.540094 | 0.44134 | 0.54693 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-585679037f42493a999506b5f55a8073 | Rb4 Na2 P2 | Rb4 Na2 P2 | P2_1/m | 11 | -0.001798 | 2025-11-24 14:28:31 | 1,064 | 2.433481 | 2.695803 | 2.662104 | 0.262322 | 0.0337 | 0.228622 | 0.262322 | -18.818215 | 0.697088 | 1.576469 | 0.961871 | -19.335863 | 0.049887 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.963146609997653, 0.0, 4.8257812352e-06], [0.0007381306197024, 6.580706654767291, -4.123527425083168], [0.0, 0.0, 9.38241635]], "pbc": [true, true, true], "a": 4.96314661, "b": 7.76589847, "c": 9.38241635, "alpha": 122... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.963146609997653,0.0,4.825781235167792e-6],[0.0007381306197024021,6.580706654767291,-4.123527425083168],[0.0,0.0,9.38241635]],"pbc":[true,true,true],"a":4.96314661,"b":7.76589847,"c":9.38241635,"alpha":122.07161206000002,"beta... | 1.078476 | 1.576469 | [
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cd-251023-a7f3dbefe0e34668b8e2b471415dfc15 | Rb6 O2 | Rb6 O2 | P-31m | 162 | 0.000118 | 2025-11-24 14:28:41 | 1,064 | 1.237333 | 0.557059 | 0.557991 | 0.680275 | 0.000932 | 0.679342 | 0.680275 | -21.388112 | 0.951522 | 1.560069 | 1.549308 | -21.500729 | 0.006892 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.751468480958846, 0.0, -0.105199601608035], [0.0485939993919559, 6.482650899730598, -3.7393661319985103], [0.0, 0.0, 7.47394906]], "pbc": [true, true, true], "a": 7.75218231, "b": 7.48398177, "c": 7.47394906, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.751468480958846,0.0,-0.10519960160803496],[0.048593999391955904,6.482650899730598,-3.7393661319985103],[0.0,0.0,7.47394906]],"pbc":[true,true,true],"a":7.75218231,"b":7.48398177,"c":7.47394906,"alpha":119.97679952,"beta":90.7... | 1.353633 | 1.560069 | [
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cd-251023-bc43e7c086c34614a115cb3801b4045d | Hf5 Tl1 | Hf10 Tl2 | Cm | 8 | 0.001016 | 2025-11-24 14:00:48 | 1,064 | 4.561578 | 4.94341 | 4.781028 | 0.381833 | 0.162382 | 0.21945 | 0.381833 | -51.531961 | 3.545418 | 3.588858 | 3.563878 | -51.91349 | 0.013316 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3069443659432673, 0.0, -0.0001638010373185], [-1.6520930407689267, 5.702085580792263, -1.5778389763508673], [0.0, 0.0, 7.26073055]], "pbc": [true, true, true], "a": 3.30694437, "b": 6.14270032, "c": 7.26073055, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.3069443659432673,0.0,-0.00016380103731845322],[-1.6520930407689267,5.702085580792263,-1.5778389763508673],[0.0,0.0,7.26073055]],"pbc":[true,true,true],"a":3.30694437,"b":6.14270032,"c":7.26073055,"alpha":104.8840679,"beta":90... | 3.566052 | 3.588858 | [
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cd-251023-cc698f5e955544e098364f74e430b6c7 | Cs2 K1 Rb3 O2 | Cs2 K1 Rb3 O2 | Pm | 6 | -0.000102 | 2025-11-24 15:22:22 | 1,064 | 2.020276 | 1.951409 | 1.86737 | 0.068867 | 0.084039 | 0.152907 | 0.152907 | -21.454234 | 0.15785 | 0.577839 | 0.550427 | -21.611549 | 0.011484 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.338720513805129, 0.0, -0.0923909896151419], [0.0218503581545794, 6.871803225176334, -3.9665348044684117], [0.0, 0.0, 7.90915866]], "pbc": [true, true, true], "a": 7.33930207, "b": 7.934453690000001, "c": 7.90915866, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.338720513805129,0.0,-0.0923909896151419],[0.021850358154579377,6.871803225176334,-3.9665348044684117],[0.0,0.0,7.90915866]],"pbc":[true,true,true],"a":7.33930207,"b":7.934453690000001,"c":7.90915866,"alpha":119.99422976,"beta... | 0.428705 | 0.577839 | [
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cd-251023-5a802744e07745d2954be7b350f9127c | Ba6 As2 P10 | Ba6 As2 P10 | P1 | 1 | 0.000603 | 2025-11-24 14:36:17 | 1,064 | 3.209516 | 3.717101 | 3.87029 | 0.507585 | 0.153189 | 0.660773 | 0.660773 | -88.070493 | 1.259006 | 1.344448 | 1.82684 | -88.939384 | 0.071567 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.2671549025008275, 0.0, 1.7455636188171868], [1.7243109169914943, 6.213201060516007, -0.7149267713494407], [0.0, 0.0, 13.13574988]], "pbc": [true, true, true], "a": 6.50570695, "b": 6.487544670000001, "c": 13.13574988,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.2671549025008275,0.0,1.7455636188171868],[1.7243109169914943,6.213201060516007,-0.7149267713494407],[0.0,0.0,13.13574988]],"pbc":[true,true,true],"a":6.50570695,"b":6.487544670000001,"c":13.13574988,"alpha":96.32683903,"beta"... | 1.476765 | 1.82684 | [
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cd-251023-b2b777a2a92246e98037249033a41a93 | Ta3 Nb1 C2 | Ta3 Nb1 C2 | Pm | 6 | -0.000157 | 2025-11-24 15:18:36 | 1,064 | 4.918323 | 6.164596 | 3.430846 | 1.246273 | 2.73375 | 1.487477 | 2.73375 | -67.72645 | 3.128322 | 2.933453 | 3.025872 | -67.492973 | 0.003346 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.128927233488896, 0.0, -0.0016527622796923], [0.0012571381046859, 5.419504398984374, -0.0016631944717379], [0.0, 0.0, 4.98267328]], "pbc": [true, true, true], "a": 3.12892767, "b": 5.419504800000001, "c": 4.98267328, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.128927233488896,0.0,-0.0016527622796923052],[0.0012571381046859293,5.419504398984374,-0.0016631944717378927],[0.0,0.0,4.98267328]],"pbc":[true,true,true],"a":3.12892767,"b":5.419504800000001,"c":4.98267328,"alpha":90.01758353... | 3.029216 | 3.128322 | [
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0.28187704... | 6 | 6 | 2.306078 | 2.904618 | 2.304364 | 2.900532 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-87714b82500e48bca56f658c5b214aa2 | Cs6 | Cs4 | Cmcm | 63 | 0 | 2025-11-24 14:48:50 | 1,064 | 1.939152 | 1.709423 | 1.765513 | 0.229729 | 0.05609 | 0.173639 | 0.229729 | -5.115218 | 1.045663 | 1.011102 | 0.936555 | -5.049964 | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[8.812389745791, 0.0, 0.0318161683359485], [-0.0293677487212893, 8.198433640780232, -4.743806629208512], [0.0, 0.0, 9.50985186]], "pbc": [true, true, true], "a": 8.81244718, "b": 9.47200496, "c": 9.50985186, "alpha": 120... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[8.812389745791,0.0,0.03181616833594853],[-0.029367748721289343,8.198433640780232,-4.743806629208512],[0.0,0.0,9.50985186]],"pbc":[true,true,true],"a":8.81244718,"b":9.47200496,"c":9.50985186,"alpha":120.05452492,"beta":89.79314... | 0.997773 | 1.045663 | [
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cd-251023-51bd04cb2646467c8cdb9f16245c9e24 | Cs2 N2 O1 | Cs2 N2 O1 | P3m1 | 156 | -0.001199 | 2025-11-24 14:36:39 | 1,064 | 1.486098 | 1.498104 | 0.969971 | 0.012006 | 0.528133 | 0.516127 | 0.528133 | -26.331569 | 0.100935 | 0.094419 | 0.286607 | -26.31147 | 0.014478 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.260897613509233, 0.0, -0.0648285169096903], [-2.134825261798811, 3.6847232135174997, 0.125177596543409], [0.0, 0.0, 11.69728112]], "pbc": [true, true, true], "a": 4.261390760000001, "b": 4.2603208200000005, "c": 11.69... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.260897613509233,0.0,-0.06482851690969034],[-2.134825261798811,3.6847232135174997,0.12517759654340901],[0.0,0.0,11.69728112]],"pbc":[true,true,true],"a":4.261390760000001,"b":4.2603208200000005,"c":11.69728112,"alpha":88.31628... | 0.160654 | 0.286607 | [
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cd-251023-2752c08b18c54953a2fcf236a3d7acd7 | Ba1 In1 Sb1 O1 | Ba1 In1 Sb1 O1 | P3m1 | 156 | 0.003571 | 2025-11-24 14:42:20 | 1,064 | 4.306759 | 4.323781 | 2.710057 | 0.017022 | 1.613724 | 1.596702 | 1.613724 | -18.899646 | 0.942693 | 1.062299 | 0.017546 | -19.138645 | 0.007689 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.506747435958844, 0.0, -0.0001908531822609], [-2.261702930318279, 3.892264776594992, -0.005588520266068], [0.0, 0.0, 6.66053746]], "pbc": [true, true, true], "a": 4.50674744, "b": 4.50167263, "c": 6.66053746, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.506747435958844,0.0,-0.00019085318226091252],[-2.261702930318279,3.892264776594992,-0.0055885202660680075],[0.0,0.0,6.66053746]],"pbc":[true,true,true],"a":4.50674744,"b":4.50167263,"c":6.66053746,"alpha":90.07112883,"beta":9... | 0.674179 | 1.062299 | [
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cd-251023-72b33622e95d436792725189be865871 | K8 Hg2 P4 | K8 Hg2 P4 | P2_1/c | 14 | -0.000249 | 2025-11-24 15:06:37 | 1,064 | 2.833373 | 3.05999 | 2.543753 | 0.226616 | 0.516237 | 0.289621 | 0.516237 | -35.318404 | 0.061676 | 0.064314 | 0.050771 | -36.364326 | 0.027986 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.3851812177778955, 0.0, 0.0104261322574595], [-0.001014149974366, 8.004295321727241, -1.7423570694774126], [0.0, 0.0, 9.54909258]], "pbc": [true, true, true], "a": 6.38518973, "b": 8.191736860000002, "c": 9.54909258, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.3851812177778955,0.0,0.01042613225745953],[-0.0010141499743660189,8.004295321727241,-1.7423570694774126],[0.0,0.0,9.54909258]],"pbc":[true,true,true],"a":6.38518973,"b":8.191736860000002,"c":9.54909258,"alpha":102.28044471,"b... | 0.05892 | 0.064314 | [
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cd-251023-1a809cb58cad4ab1827e70dad913e93a | K4 Rb2 Sb1 O1 | K8 Rb4 Sb2 O2 | Amm2 | 38 | -0.000562 | 2025-11-24 15:30:56 | 1,064 | 2.00236 | 2.328907 | 1.981213 | 0.326547 | 0.347694 | 0.021147 | 0.347694 | -19.304497 | 1.360495 | 1.378952 | 1.61174 | -20.212086 | 0.028658 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.558553258032797, 0.0, -0.0099088848081809], [-0.0028918424423394, 7.280920395802527, -3.1012023522596004], [0.0, 0.0, 10.37177921]], "pbc": [true, true, true], "a": 5.55856209, "b": 7.913865440000001, "c": 10.37177921... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.558553258032797,0.0,-0.009908884808180949],[-0.0028918424423394415,7.280920395802527,-3.1012023522596004],[0.0,0.0,10.37177921]],"pbc":[true,true,true],"a":5.55856209,"b":7.913865440000001,"c":10.37177921,"alpha":113.07087416... | 1.450395 | 1.61174 | [
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cd-251023-a86246e242e04627971291d00b198985 | Cs3 Rb1 Br1 | Cs3 Rb1 Br1 | Pmmm | 47 | -0.000054 | 2025-11-24 14:37:59 | 1,064 | 0.693411 | 0.723943 | 0.98201 | 0.030532 | 0.258067 | 0.2886 | 0.2886 | -8.421114 | 2.296763 | 1.373934 | 1.773963 | -8.752832 | 0.029735 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.978374752666474, 0.0, -0.0304312236435465], [-0.0033179521226875, 7.079548576380074, 0.0942258869868896], [0.0, 0.0, 10.18825017]], "pbc": [true, true, true], "a": 4.97846776, "b": 7.080176379999999, "c": 10.18825017,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.978374752666474,0.0,-0.030431223643546522],[-0.003317952122687454,7.079548576380074,0.09422588698688959],[0.0,0.0,10.18825017]],"pbc":[true,true,true],"a":4.97846776,"b":7.080176379999999,"c":10.18825017,"alpha":89.23746179,"... | 1.814886 | 2.296763 | [
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cd-251023-b81da3bf2c384a0096fb7170fe59f58d | Rb3 N2 O4 | Rb6 N4 O8 | C2/m | 12 | -0.00164 | 2025-11-24 15:24:19 | 1,064 | 1.571805 | 1.43814 | 1.597272 | 0.133665 | 0.159133 | 0.025468 | 0.159133 | -47.27508 | 0.008366 | 0.048431 | 0.029644 | -47.638577 | 0.026562 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.107535534165163, 0.0, 1.439334360477464], [-1.1251775861738453, 6.356053449077888, -2.8223901628577583], [0.0, 0.0, 7.15050388]], "pbc": [true, true, true], "a": 4.35241675, "b": 7.044950409999999, "c": 7.15050388, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.107535534165163,0.0,1.439334360477464],[-1.1251775861738453,6.356053449077888,-2.8223901628577583],[0.0,0.0,7.15050388]],"pbc":[true,true,true],"a":4.35241675,"b":7.044950409999999,"c":7.15050388,"alpha":113.61731735,"beta":7... | 0.028814 | 0.048431 | [
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cd-251023-f56dbfe9d9d8402f8990567c4f829a34 | La1 H1 Cl2 | La1 H1 Cl2 | P-6m2 | 187 | -0.000355 | 2025-11-24 13:56:23 | 1,064 | 1.953898 | 1.952976 | 1.788213 | 0.000921 | 0.164763 | 0.165684 | 0.165684 | -19.339934 | 0.003941 | 0.003943 | 0.002489 | -19.374016 | 0.002593 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.086819604291868, 0.0, -0.0280275332568595], [-2.043460458368058, 3.539415126393296, 0.0111159057426885], [0.0, 0.0, 7.8098961]], "pbc": [true, true, true], "a": 4.08691571, "b": 4.08696876, "c": 7.8098961, "alpha": 89... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.086819604291868,0.0,-0.02802753325685949],[-2.043460458368058,3.539415126393296,0.011115905742688486],[0.0,0.0,7.8098961]],"pbc":[true,true,true],"a":4.08691571,"b":4.08696876,"c":7.8098961,"alpha":89.84416439000002,"beta":90... | 0.003457 | 0.003943 | [
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cd-251023-6ddb657e905640eea70fea85d1fa1239 | Cs4 Tl2 F6 | Cs8 Tl4 F12 | Cmc2_1 | 36 | -0.000019 | 2025-11-24 14:33:33 | 1,064 | 1.709447 | 1.707983 | 1.698972 | 0.001463 | 0.009012 | 0.010475 | 0.010475 | -47.062717 | 0.002779 | 0.002664 | 0.002296 | -47.655979 | 0.004397 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.213400566622815, 0.0, 0.0002048599538465], [0.011368520971382, 5.820694781439869, -2.0935560683030747], [0.0, 0.0, 9.15541951]], "pbc": [true, true, true], "a": 6.21340057, "b": 6.185757350000001, "c": 9.15541951, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.213400566622815,0.0,0.00020485995384654016],[0.011368520971382011,5.820694781439869,-2.0935560683030747],[0.0,0.0,9.15541951]],"pbc":[true,true,true],"a":6.21340057,"b":6.185757350000001,"c":9.15541951,"alpha":109.78233485000... | 0.002579 | 0.002779 | [
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cd-251023-2ad46e1fac18488cad39b4453623f2cd | K12 O2 | K12 O2 | Pnnm | 58 | -0.000045 | 2025-11-24 17:14:58 | 1,064 | 0.880274 | 0.553855 | 0.354709 | 0.326419 | 0.199146 | 0.525565 | 0.525565 | -28.723432 | 0.667519 | 1.481707 | 1.782026 | -29.486179 | 0.011068 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.702004314647362, 0.0, -0.0042550139323966], [-0.0328545175862471, 7.84052588711845, 0.1064283902034149], [0.0, 0.0, 13.66708353]], "pbc": [true, true, true], "a": 7.70200549, "b": 7.84131702, "c": 13.66708353, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.702004314647362,0.0,-0.004255013932396623],[-0.03285451758624714,7.84052588711845,0.10642839020341491],[0.0,0.0,13.66708353]],"pbc":[true,true,true],"a":7.70200549,"b":7.84131702,"c":13.66708353,"alpha":89.2223137,"beta":90.0... | 1.310418 | 1.782026 | [
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cd-251023-bb2dc959244a4100b3ff6aae977e4e11 | Bi1 Te1 Cl1 | Bi1 Te1 Cl1 | P3m1 | 156 | 0.00176 | 2025-11-24 16:34:47 | 1,064 | 3.42603 | 3.427814 | 2.756322 | 0.001784 | 0.671492 | 0.669708 | 0.671492 | -10.667382 | 0.055487 | 0.055735 | 0.020226 | -10.625848 | 0.002711 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.294329439240098, 0.0, -0.0398044025116959], [-2.1449252098582634, 3.719154294028732, 0.0387848302388222], [0.0, 0.0, 7.30038254]], "pbc": [true, true, true], "a": 4.29451391, "b": 4.29352036, "c": 7.30038254, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.294329439240098,0.0,-0.03980440251169592],[-2.1449252098582634,3.719154294028732,0.03878483023882221],[0.0,0.0,7.30038254]],"pbc":[true,true,true],"a":4.29451391,"b":4.29352036,"c":7.30038254,"alpha":89.48242069,"beta":90.531... | 0.043816 | 0.055735 | [
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cd-251023-27ee36e2710c498bbc8303736ce8642d | Hf2 Nb1 Bi1 | Hf2 Nb1 Bi1 | P4/mmm | 123 | 0.000007 | 2025-11-24 16:07:15 | 1,064 | 5.053063 | 5.058005 | 5.294545 | 0.004942 | 0.23654 | 0.241482 | 0.241482 | -34.446427 | 2.923276 | 2.929781 | 2.716267 | -34.247437 | 0.004798 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6875194637459976, 0.0, -0.0051571578077036], [-0.0115263081990492, 3.6868610450615007, -0.0046935316682275], [0.0, 0.0, 6.4284631]], "pbc": [true, true, true], "a": 3.6875230699999997, "b": 3.68688205, "c": 6.4284631,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.6875194637459976,0.0,-0.005157157807703595],[-0.011526308199049165,3.6868610450615007,-0.004693531668227458],[0.0,0.0,6.4284631]],"pbc":[true,true,true],"a":3.6875230699999997,"b":3.68688205,"c":6.4284631,"alpha":90.072939580... | 2.856442 | 2.929781 | [
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0.008... | 6 | 6 | 0.449581 | 3.414158 | 0.449715 | 3.419082 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-8bbe4c8fd5654cc59833206f8ca064a9 | K3 Mo2 N5 | K6 Mo4 N10 | C2 | 5 | 0.00142 | 2025-11-24 16:00:13 | 1,064 | 2.894252 | 2.98737 | 2.623302 | 0.093117 | 0.364067 | 0.27095 | 0.364067 | -70.428397 | 0.053814 | 0.063066 | 0.028533 | -70.753136 | 0.028264 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.245401093994847, 0.0, -2.2628733690856606], [2.2223363796636244, 5.208150234057042, -2.0803591826608203], [0.0, 0.0, 7.21943442]], "pbc": [true, true, true], "a": 5.712690130000001, "b": 6.03253696, "c": 7.21943442, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.245401093994847,0.0,-2.2628733690856606],[2.2223363796636244,5.208150234057042,-2.0803591826608203],[0.0,0.0,7.21943442]],"pbc":[true,true,true],"a":5.712690130000001,"b":6.03253696,"c":7.21943442,"alpha":110.1730322,"beta":1... | 0.048471 | 0.063066 | [
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cd-251023-b9d03148d095416abdc7c45ba0e2c0b1 | K4 Tl2 | K4 Tl2 | P2_1/m | 11 | 0.000031 | 2025-11-24 17:22:07 | 1,064 | 2.417192 | 1.868414 | 1.645808 | 0.548778 | 0.222606 | 0.771384 | 0.771384 | -8.940522 | 4.731006 | 2.726751 | 2.486802 | -9.532871 | 0.024398 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.165414716393538, 0.0, 0.0017116921648138], [0.0344586922796226, 6.9947973057172295, -1.4797953102064034], [0.0, 0.0, 9.55125861]], "pbc": [true, true, true], "a": 5.165415, "b": 7.14969726, "c": 9.55125861, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.165414716393538,0.0,0.0017116921648138313],[0.03445869227962263,6.9947973057172295,-1.4797953102064034],[0.0,0.0,9.55125861]],"pbc":[true,true,true],"a":5.165415,"b":7.14969726,"c":9.55125861,"alpha":101.94502938,"beta":89.98... | 3.314853 | 4.731006 | [
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cd-251023-e5f54e8d440e44e389291bc395459a28 | Ta1 Ti1 S4 | Ta1 Ti1 S4 | P2/m | 10 | -0.000014 | 2025-11-24 15:49:54 | 1,064 | 4.708378 | 4.932914 | 3.06026 | 0.224537 | 1.872654 | 1.648118 | 1.872654 | -43.089738 | 1.396288 | 1.345564 | 0.12958 | -43.278755 | 0.002349 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.397226024973112, 0.0, 0.0406501671927627], [-0.0014382348223348, 5.897350497376818, 0.115723881702417], [0.0, 0.0, 6.58595475]], "pbc": [true, true, true], "a": 3.3974692200000005, "b": 5.898485990000001, "c": 6.58595... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.397226024973112,0.0,0.04065016719276268],[-0.0014382348223348296,5.897350497376818,0.11572388170241703],[0.0,0.0,6.58595475]],"pbc":[true,true,true],"a":3.3974692200000005,"b":5.898485990000001,"c":6.58595475,"alpha":88.87582... | 0.957144 | 1.396288 | [
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0.03933... | 6 | 6 | 1.774197 | 0.484266 | 1.784074 | 0.481218 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v2 |
cd-251023-d0250c33c015413f8d2c32b4d91c3963 | K2 Na2 Sn2 S4 | K4 Na4 Sn4 S8 | Cmc2_1 | 36 | 0.000557 | 2025-11-24 17:17:11 | 1,064 | 2.364026 | 2.293615 | 2.244508 | 0.070411 | 0.049107 | 0.119518 | 0.119518 | -37.930949 | 0.014763 | 0.016393 | 0.014636 | -38.339527 | 0.059271 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.2126047299840135, 0.0, -1.16057354003e-05], [-2.1067141645117546, 7.508683627164421, 0.0147283687692539], [0.0, 0.0, 9.89591832]], "pbc": [true, true, true], "a": 4.212604730000001, "b": 7.798640349999999, "c": 9.8959... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.2126047299840135,0.0,-0.000011605735400260963],[-2.1067141645117546,7.508683627164421,0.014728368769253907],[0.0,0.0,9.89591832]],"pbc":[true,true,true],"a":4.212604730000001,"b":7.798640349999999,"c":9.89591832,"alpha":89.89... | 0.015264 | 0.016393 | [
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0.0... | 6 | 6 | 0.199788 | 0.078398 | 0.195001 | 0.081499 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-17ee683e907c47a094c53c6b729b4393 | Rb5 Hf2 As5 | Rb5 Hf2 As5 | P1 | 1 | 0.005533 | 2025-11-24 17:21:42 | 1,064 | 3.460408 | 2.679988 | 2.828128 | 0.78042 | 0.14814 | 0.63228 | 0.78042 | -54.774768 | 0.458284 | 0.325785 | 0.294806 | -54.939663 | 0.034786 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.700661949764159, 0.0, -0.9248531299506083], [-0.2957185800084963, 8.037931218894244, -0.5194187356115963], [0.0, 0.0, 8.89991608]], "pbc": [true, true, true], "a": 6.76418686, "b": 8.06012305, "c": 8.89991608, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.700661949764159,0.0,-0.9248531299506083],[-0.2957185800084963,8.037931218894244,-0.5194187356115963],[0.0,0.0,8.89991608]],"pbc":[true,true,true],"a":6.76418686,"b":8.06012305,"c":8.89991608,"alpha":93.69487395,"beta":97.8585... | 0.359625 | 0.458284 | [
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cd-251023-11db1ca864ad457c963edae286bcd086 | Ta4 C2 | Ta2 C1 | P-3m1 | 164 | 0.000005 | 2025-11-24 17:24:50 | 1,064 | 2.605662 | 2.589588 | 3.803789 | 0.016074 | 1.214202 | 1.198128 | 1.214202 | -69.491242 | 4.42166 | 4.46712 | 0.643595 | -69.439926 | 0.000717 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1210674488965053, 0.0, -0.0002632669968674], [-1.5604340301447799, 2.703004194132272, 0.0002924995635814], [0.0, 0.0, 9.96077739]], "pbc": [true, true, true], "a": 3.12106746, "b": 3.1210873299999995, "c": 9.96077739,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1210674488965053,0.0,-0.0002632669968674106],[-1.5604340301447799,2.703004194132272,0.0002924995635814008],[0.0,0.0,9.96077739]],"pbc":[true,true,true],"a":3.12106746,"b":3.1210873299999995,"c":9.96077739,"alpha":89.994630400... | 3.177458 | 4.46712 | [
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cd-251023-0f05d4bfb7c0491db93628ccba12908c | Sr2 S2 | Sr4 S4 | Fm-3m | 225 | 0.000019 | 2025-11-24 15:36:30 | 1,064 | 2.284175 | 2.284066 | 2.284131 | 0.000109 | 0.000066 | 0.000044 | 0.000109 | -20.124487 | 0.007508 | 0.007509 | 0.007465 | -20.223238 | 0.000251 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.285668998770218, 0.0, 0.0004265766522131], [-0.0006372110683932, 4.285615352081935, 6.84021137382e-05], [0.0, 0.0, 6.05886306]], "pbc": [true, true, true], "a": 4.28566902, "b": 4.2856154, "c": 6.05886306, "alpha": 89... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.285668998770218,0.0,0.00042657665221311264],[-0.0006372110683931704,4.285615352081935,0.00006840211373823958],[0.0,0.0,6.05886306]],"pbc":[true,true,true],"a":4.28566902,"b":4.2856154,"c":6.05886306,"alpha":89.99908551000001,... | 0.007494 | 0.007509 | [
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cd-251023-818bee0719304446aaa16bc2f24a8b01 | K6 Sb2 S7 | K6 Sb2 S7 | Pm | 6 | 0.001313 | 2025-11-24 15:57:11 | 1,064 | 2.010746 | 2.053212 | 2.055134 | 0.042466 | 0.001923 | 0.044389 | 0.044389 | -57.019982 | 0.009922 | 0.00884 | 0.008783 | -57.483608 | 0.017331 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.880214151222324, 0.0, 0.0081153769728169], [-0.004568624464732, 7.537015823550238, -0.0140318965255092], [0.0, 0.0, 9.13387766]], "pbc": [true, true, true], "a": 7.88021833, "b": 7.537030270000001, "c": 9.13387766, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.880214151222324,0.0,0.008115376972816894],[-0.004568624464731991,7.537015823550238,-0.014031896525509166],[0.0,0.0,9.13387766]],"pbc":[true,true,true],"a":7.88021833,"b":7.537030270000001,"c":9.13387766,"alpha":90.10666919,"b... | 0.009181 | 0.009922 | [
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cd-251023-38dc7a5ff0c04cb1a74a2418857d174a | Hf18 Tl2 | Hf18 Tl2 | P2/m | 10 | 0.000148 | 2025-11-24 16:26:40 | 1,064 | 3.760721 | 4.092172 | 4.32911 | 0.331451 | 0.236938 | 0.568389 | 0.568389 | -182.378729 | 4.163883 | 5.048749 | 5.040783 | -183.013504 | 0.026063 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.374201253582351, 0.0, 0.0005644433150677], [0.0009924204764406, 10.183420427715218, 0.0005325841346793], [0.0, 0.0, 10.21108741]], "pbc": [true, true, true], "a": 4.37420129, "b": 10.183420490000001, "c": 10.21108741,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.374201253582351,0.0,0.0005644433150677154],[0.0009924204764406358,10.183420427715218,0.0005325841346792903],[0.0,0.0,10.21108741]],"pbc":[true,true,true],"a":4.37420129,"b":10.183420490000001,"c":10.21108741,"alpha":89.997003... | 4.751138 | 5.048749 | [
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cd-251023-34e72ffa675549df9087cdabb2e09600 | K2 Na1 P5 | K4 Na2 P10 | Amm2 | 38 | -0.000401 | 2025-11-24 15:54:05 | 1,064 | 1.944341 | 2.581864 | 2.60841 | 0.637523 | 0.026546 | 0.664069 | 0.664069 | -33.165795 | 0.007818 | 0.06017 | 0.050011 | -33.503166 | 0.015326 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.703132067411418, 0.0, -0.0020632905629807], [-0.0057350235092398, 6.289450430243656, -3.6402075128657083], [0.0, 0.0, 7.32594551]], "pbc": [true, true, true], "a": 4.70313252, "b": 7.266934039999999, "c": 7.32594551, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.703132067411418,0.0,-0.0020632905629807056],[-0.005735023509239774,6.289450430243656,-3.6402075128657083],[0.0,0.0,7.32594551]],"pbc":[true,true,true],"a":4.70313252,"b":7.266934039999999,"c":7.32594551,"alpha":120.06138565,"... | 0.039333 | 0.06017 | [
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cd-251023-161fbd85668b49678b32487cc5477a34 | Ti1 P2 S7 | Ti1 P2 S7 | P1 | 1 | -0.001427 | 2025-11-24 17:18:18 | 1,064 | 3.046074 | 2.37388 | 3.039133 | 0.672194 | 0.665253 | 0.006941 | 0.672194 | -52.597677 | 0.195104 | 0.033279 | 0.179525 | -52.938515 | 0.017019 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.462133249142357, 0.0, 0.697953408986257], [2.468034605720254, 6.835885967152953, 0.3300449924941798], [0.0, 0.0, 6.47396479]], "pbc": [true, true, true], "a": 6.499715770000001, "b": 7.27526367, "c": 6.47396479, "alph... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.462133249142357,0.0,0.697953408986257],[2.468034605720254,6.835885967152953,0.33004499249417985],[0.0,0.0,6.47396479]],"pbc":[true,true,true],"a":6.499715770000001,"b":7.27526367,"c":6.47396479,"alpha":87.39986367000002,"beta... | 0.135969 | 0.195104 | [
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cd-251023-3b0a5584beeb435c8ea0d6436d1868e2 | K3 Rh1 N4 | K3 Rh1 N4 | P1 | 1 | -0.009032 | 2025-11-24 17:12:09 | 1,064 | 2.392395 | 2.029152 | 3.791133 | 0.363243 | 1.76198 | 1.398738 | 1.76198 | -44.430683 | 0.485957 | 0.508094 | 1.086456 | -45.335487 | 0.096087 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.842611445388614, 0.0, 0.1209309663955998], [-4.395485986530502, 4.627306861940361, -0.3091620969698954], [0.0, 0.0, 8.78664159]], "pbc": [true, true, true], "a": 4.844121170000001, "b": 6.389667210000001, "c": 8.78664... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.842611445388614,0.0,0.12093096639559982],[-4.395485986530502,4.627306861940361,-0.30916209696989544],[0.0,0.0,8.78664159]],"pbc":[true,true,true],"a":4.844121170000001,"b":6.389667210000001,"c":8.78664159,"alpha":92.77332161,... | 0.693502 | 1.086456 | [
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0.047... | 6 | 6 | 1.634583 | 0.438306 | 1.553139 | 0.438957 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-df6444d8e228449e962984cfe4feb488 | K5 B1 S4 | K5 B1 S4 | Pm | 6 | 0.003854 | 2025-11-24 16:37:47 | 1,064 | 1.803142 | 1.993707 | 1.986997 | 0.190565 | 0.00671 | 0.183855 | 0.190565 | -38.643783 | 0.004686 | 0.008201 | 0.007524 | -38.74115 | 0.027097 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.872684804308676, 0.0, -0.0026593477957578], [0.0050460460858888, 6.61706725016305, 0.436144609630577], [0.0, 0.0, 9.79251012]], "pbc": [true, true, true], "a": 4.87268553, "b": 6.63142719, "c": 9.79251012, "alpha": 86... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.872684804308676,0.0,-0.002659347795757803],[0.005046046085888771,6.61706725016305,0.436144609630577],[0.0,0.0,9.79251012]],"pbc":[true,true,true],"a":4.87268553,"b":6.63142719,"c":9.79251012,"alpha":86.22897222000002,"beta":9... | 0.006804 | 0.008201 | [
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cd-251023-c86963ca4ac64e51944040f4c3cc98a1 | Ba1 Ti1 P3 N7 | Ba1 Ti1 P3 N7 | P1 | 1 | null | 2025-11-24 18:14:48 | 1,064 | 2.403983 | 2.361441 | 2.459316 | 0.042542 | 0.097875 | 0.055333 | 0.097875 | -93.247343 | 0.011523 | 0.010163 | 0.011589 | -93.55545 | 0.009509 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.844746162996114, 0.0, 1.7313439235493622], [-0.8678937882981639, 4.734339636029553, 1.8657726667817824], [0.0, 0.0, 7.20386357]], "pbc": [true, true, true], "a": 5.14481459, "b": 5.1622009900000005, "c": 7.20386357, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.844746162996114,0.0,1.7313439235493622],[-0.8678937882981639,4.734339636029553,1.8657726667817824],[0.0,0.0,7.20386357]],"pbc":[true,true,true],"a":5.14481459,"b":5.1622009900000005,"c":7.20386357,"alpha":68.81197627,"beta":7... | 0.011091 | 0.011589 | [
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cd-251023-88dcbc5fd2c94b1fbe1a57f7dadaf18f | Te3 As2 | Te3 As2 | P-3m1 | 164 | -0.000032 | 2025-11-24 17:51:12 | 1,064 | 9.604588 | 9.591825 | 6.667625 | 0.012763 | 2.9242 | 2.936963 | 2.936963 | -18.783681 | 3.732091 | 3.745731 | 1.627491 | -18.7607 | 0.00164 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.083231871584746, 0.0, 0.0276429344630247], [-2.039526762058479, 3.5395423335735887, -0.0305365269463845], [0.0, 0.0, 10.48053761]], "pbc": [true, true, true], "a": 4.08332544, "b": 4.085212579999999, "c": 10.48053761,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.083231871584746,0.0,0.027642934463024738],[-2.039526762058479,3.5395423335735887,-0.03053652694638455],[0.0,0.0,10.48053761]],"pbc":[true,true,true],"a":4.08332544,"b":4.085212579999999,"c":10.48053761,"alpha":90.428283809999... | 3.035105 | 3.745731 | [
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0.0922727720... | 6 | 6 | 2.614646 | 1.659209 | 2.602999 | 1.660927 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-368cb6a4ef8b40aab37f1f576451b53d | Cs1 K1 Ne1 Rb2 | Cs1 K1 Ne1 Rb2 | Pm | 6 | null | 2025-11-24 17:27:05 | 1,064 | 0.845955 | 0.742519 | 0.845283 | 0.103436 | 0.102764 | 0.000672 | 0.103436 | -3.572059 | 1.014416 | 1.292762 | 1.203621 | -4.178309 | 0.031243 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.5275211335195555, 0.0, 0.0412086123129159], [0.022784797857934, 8.470692726227778, -1.103650280460088], [0.0, 0.0, 8.49996723]], "pbc": [true, true, true], "a": 5.52767474, "b": 8.542318089999998, "c": 8.49996723, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.5275211335195555,0.0,0.04120861231291591],[0.02278479785793399,8.470692726227778,-1.103650280460088],[0.0,0.0,8.49996723]],"pbc":[true,true,true],"a":5.52767474,"b":8.542318089999998,"c":8.49996723,"alpha":97.42324938,"beta":... | 1.170266 | 1.292762 | [
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cd-251023-aa21561934cb4f8483ca36c8891b43f9 | K2 P4 N6 | K4 P8 N12 | Ima2 | 46 | 0.01065 | 2025-11-24 18:13:45 | 1,064 | 2.206336 | 2.202254 | 2.203933 | 0.004082 | 0.001679 | 0.002403 | 0.004082 | -79.743325 | 0.004351 | 0.004881 | 0.004719 | -79.385818 | 0.012745 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.688009512357472, 0.0, 2.1331145084642333], [-2.755781465671979, 5.580353913461862, -0.1749132356969167], [0.0, 0.0, 6.22274984]], "pbc": [true, true, true], "a": 5.150496160000001, "b": 6.22617667, "c": 6.22274984, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.688009512357472,0.0,2.1331145084642333],[-2.755781465671979,5.580353913461862,-0.17491323569691666],[0.0,0.0,6.22274984]],"pbc":[true,true,true],"a":5.150496160000001,"b":6.22617667,"c":6.22274984,"alpha":91.60983368,"beta":6... | 0.00465 | 0.004881 | [
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cd-251023-cc2b97e877f046589513596310af6b6c | Na2 Ge4 | Na1 Ge2 | P-3m1 | 164 | 0.000054 | 2025-11-24 17:26:25 | 1,064 | 3.761917 | 3.763592 | 3.205718 | 0.001675 | 0.557874 | 0.556199 | 0.557874 | -20.79929 | 1.677802 | 1.668778 | 0.38043 | -21.289797 | 0.002482 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.046993869935827, 0.0, 0.0020118433185325], [-2.024488559513258, 3.504570258843077, -0.0049358031995238], [0.0, 0.0, 10.07465824]], "pbc": [true, true, true], "a": 4.04699437, "b": 4.04729428, "c": 10.07465824, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.046993869935827,0.0,0.002011843318532475],[-2.024488559513258,3.504570258843077,-0.004935803199523832],[0.0,0.0,10.07465824]],"pbc":[true,true,true],"a":4.04699437,"b":4.04729428,"c":10.07465824,"alpha":90.06987402999998,"bet... | 1.242337 | 1.677802 | [
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0.0... | 6 | 6 | 0.520031 | 1.515897 | 0.519295 | 1.514162 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-b46db95d6183467e81def7512970d613 | Li5 In1 Ge2 S8 | Li10 In2 Ge4 S16 | C2 | 5 | -0.000355 | 2025-11-24 18:13:29 | 1,064 | 2.424855 | 2.409339 | 2.38908 | 0.015516 | 0.020258 | 0.035774 | 0.035774 | -68.490018 | 0.010949 | 0.010605 | 0.010213 | -68.997299 | 0.012036 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.736210608848973, 0.0, -0.004512079946414], [2.076744888104731, 6.410220385999771, 0.0001269103990188], [0.0, 0.0, 7.8935971]], "pbc": [true, true, true], "a": 6.73621212, "b": 6.738233799999999, "c": 7.8935971, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.736210608848973,0.0,-0.0045120799464140205],[2.076744888104731,6.410220385999771,0.00012691039901875466],[0.0,0.0,7.8935971]],"pbc":[true,true,true],"a":6.73621212,"b":6.738233799999999,"c":7.8935971,"alpha":89.99892087000002... | 0.010589 | 0.010949 | [
-0.04843884133256419,
0.09633712135699538,
-0.029592873159762955,
0.0654859288052865,
-0.01709339667165282,
-0.029036521909125444,
-0.12558019854574487,
-0.047299037417426734,
0.022223822466260413,
-0.031299724166217714,
-0.0413080275989561,
-0.10439061959013848,
0.09830829124023668,
0.010... | [
-0.0486560732222934,
0.09549214780082106,
-0.030311140089092282,
0.06590767370724207,
-0.017786053222677962,
-0.03001082776133913,
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0.02232130282383105,
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-0.04153890576924379,
-0.1036845672468548,
0.09765658414963581,
0.01076... | 6 | 6 | 0.068262 | 0.023446 | 0.068007 | 0.023805 | crystal-diffusers | test_08-25_11-04/epoch=09-step=0160.ckpt |
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