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cd-251023-dab1985288b04c94ba33fb061d8d6f4f | Mg1 Ti1 Nb2 O8 | Mg1 Ti1 Nb2 O8 | P2 | 3 | 0.002348 | 2025-10-28 03:54:35 | 1,064 | 2.760005 | 2.725411 | 2.520952 | 0.034594 | 0.204459 | 0.239053 | 0.239053 | -101.315936 | 0.015109 | 0.012915 | 0.009937 | -101.758736 | 0.005239 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.742574854296071, 0.0, -0.0023368008661096], [-0.1176707671537035, 5.041600532416177, 0.0008336508590006], [0.0, 0.0, 5.75596656]], "pbc": [true, true, true], "a": 4.74257543, "b": 5.04297363, "c": 5.75596656, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.742574854296071,0.0,-0.0023368008661095964],[-0.11767076715370346,5.041600532416177,0.0008336508590006033],[0.0,0.0,5.75596656]],"pbc":[true,true,true],"a":4.74257543,"b":5.04297363,"c":5.75596656,"alpha":89.99052847000002,"b... | 0.012654 | 0.015109 | [
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cd-251023-0e9fc033cab24107871b6491880ac986 | Hf2 N2 O1 | Hf4 N4 O2 | I4/mmm | 139 | -0.000599 | 2025-10-28 04:24:46 | 1,064 | 2.465736 | 2.456593 | 2.194592 | 0.009143 | 0.262001 | 0.271144 | 0.271144 | -52.80863 | 0.01237 | 0.012171 | 0.005855 | -52.795761 | 0.001722 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.788451168925511, 0.0, -1.3021962842573533], [-0.4469489113719924, 3.7596403020613907, -1.298915747074787], [0.0, 0.0, 6.15241901]], "pbc": [true, true, true], "a": 4.00600517, "b": 4.00272915, "c": 6.15241901, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.788451168925511,0.0,-1.3021962842573533],[-0.4469489113719924,3.7596403020613907,-1.298915747074787],[0.0,0.0,6.15241901]],"pbc":[true,true,true],"a":4.00600517,"b":4.00272915,"c":6.15241901,"alpha":108.93574148,"beta":108.96... | 0.010132 | 0.01237 | [
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cd-251023-acf7d4b53f254a55a9f2e31a00106e49 | K2 Hf2 N2 O2 | K2 Hf2 N2 O2 | P4/nmm | 129 | null | 2025-10-28 02:05:01 | 1,064 | 2.302599 | 2.291879 | 2.058206 | 0.01072 | 0.233674 | 0.244393 | 0.244393 | -64.697476 | 0.016199 | 0.01453 | 0.003304 | -64.808479 | 0.004899 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.045249216848691, 0.0, 0.0013734301422871], [-6.89645859125e-05, 4.078876061659814, 0.0036215586470201], [0.0, 0.0, 8.50531296]], "pbc": [true, true, true], "a": 4.04524945, "b": 4.078877669999999, "c": 8.50531296, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.045249216848691,0.0,0.0013734301422871104],[-0.00006896458591249854,4.078876061659814,0.0036215586470200677],[0.0,0.0,8.50531296]],"pbc":[true,true,true],"a":4.04524945,"b":4.078877669999999,"c":8.50531296,"alpha":89.94912815... | 0.011344 | 0.016199 | [
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cd-251023-b3480a8da5f24e2ab65ef7e1b83393e0 | K1 Hf2 N3 | K1 Hf2 N3 | P-3m1 | 164 | -0.014635 | 2025-10-28 02:36:38 | 1,064 | 3.039337 | 3.038596 | 2.561337 | 0.000741 | 0.47726 | 0.478001 | 0.478001 | -54.379242 | 0.021682 | 0.021622 | 0.012044 | -54.366665 | 0.002564 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2744962927315093, 0.0, 0.0015508832184737], [-1.6379298345518136, 2.8360379429254357, -0.0003993460979974], [0.0, 0.0, 9.11509664]], "pbc": [true, true, true], "a": 3.27449666, "b": 3.27504588, "c": 9.11509664, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.2744962927315093,0.0,0.0015508832184737466],[-1.6379298345518136,2.8360379429254357,-0.00039934609799737293],[0.0,0.0,9.11509664]],"pbc":[true,true,true],"a":3.27449666,"b":3.27504588,"c":9.11509664,"alpha":90.00698642,"beta"... | 0.01845 | 0.021682 | [
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cd-251023-448ff52f6b4347598d95f1cd9a74e170 | Na4 Te4 O11 | Na4 Te4 O11 | P1 | 1 | 0.001854 | 2025-10-28 01:01:29 | 1,064 | 2.004627 | 2.005998 | 2.034045 | 0.001371 | 0.028047 | 0.029418 | 0.029418 | -97.328703 | 0.005487 | 0.005184 | 0.006145 | -97.105553 | 0.021865 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.378276754441465, 0.0, 0.2170655351705533], [-0.072282436005933, 6.273935433827471, -0.3151872050607065], [0.0, 0.0, 9.31023174]], "pbc": [true, true, true], "a": 5.38265532, "b": 6.28226341, "c": 9.31023174, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.378276754441465,0.0,0.21706553517055333],[-0.072282436005933,6.273935433827471,-0.3151872050607065],[0.0,0.0,9.31023174]],"pbc":[true,true,true],"a":5.38265532,"b":6.28226341,"c":9.31023174,"alpha":92.87579175000002,"beta":87... | 0.005606 | 0.006145 | [
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cd-251023-21f958fd57914b6d95362c0ae9e58146 | K2 Rb1 B1 O3 | K4 Rb2 B2 O6 | Imm2 | 44 | -0.001594 | 2025-10-28 02:30:27 | 1,064 | 1.626654 | 1.688077 | 1.685469 | 0.061424 | 0.002608 | 0.058815 | 0.061424 | -37.774937 | 0.001475 | 0.002221 | 0.002255 | -38.09304 | 0.007897 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.7908899804677945, 0.0, -1.1890947648249794], [-1.048952583116875, 5.485547194179121, -3.1136047555708357], [0.0, 0.0, 6.53231479]], "pbc": [true, true, true], "a": 3.97300808, "b": 6.39422115, "c": 6.53231479, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.7908899804677945,0.0,-1.1890947648249794],[-1.048952583116875,5.485547194179121,-3.1136047555708357],[0.0,0.0,6.53231479]],"pbc":[true,true,true],"a":3.97300808,"b":6.39422115,"c":6.53231479,"alpha":119.13968209,"beta":107.41... | 0.001984 | 0.002255 | [
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cd-251023-99acbe0f502d49869e04f05e83417f94 | Na2 Nb2 O4 F4 | Na2 Nb2 O4 F4 | P2_1/m | 11 | 0.00036 | 2025-10-28 03:21:02 | 1,064 | 2.213793 | 2.022094 | 1.886774 | 0.191699 | 0.135319 | 0.327019 | 0.327019 | -83.292081 | 0.008876 | 0.007913 | 0.004108 | -83.51667 | 0.007756 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8027471658359127, 0.0, 0.9617049145364297], [0.0013761494701492, 5.654945342214479, -0.0073989015755576], [0.0, 0.0, 8.33428553]], "pbc": [true, true, true], "a": 3.92246891, "b": 5.654950349999999, "c": 8.33428553, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8027471658359127,0.0,0.9617049145364297],[0.0013761494701491717,5.654945342214479,-0.007398901575557628],[0.0,0.0,8.33428553]],"pbc":[true,true,true],"a":3.92246891,"b":5.654950349999999,"c":8.33428553,"alpha":90.07496546,"be... | 0.006965 | 0.008876 | [
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cd-251023-997a7522bce344268140254ca697efb6 | K6 W2 O8 F2 | K6 W2 O8 F2 | P-3m1 | 164 | -0.00074 | 2025-10-28 02:31:36 | 1,064 | 1.672873 | 1.680269 | 1.68015 | 0.007396 | 0.000119 | 0.007277 | 0.007396 | -117.005548 | 0.001913 | 0.001934 | 0.001934 | -104.369102 | 0.017245 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.310419617750285, 0.0, 0.0023625331217428], [0.0010411661145299, 7.236724477073327, -4.17249833325174], [0.0, 0.0, 8.35060874]], "pbc": [true, true, true], "a": 6.31042006, "b": 8.35343789, "c": 8.35060874, "alpha": 11... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.310419617750285,0.0,0.0023625331217427834],[0.0010411661145298783,7.236724477073327,-4.17249833325174],[0.0,0.0,8.35060874]],"pbc":[true,true,true],"a":6.31042006,"b":8.35343789,"c":8.35060874,"alpha":119.96657826,"beta":89.9... | 0.001927 | 0.001934 | [
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cd-251023-fe20465e76304badb10fc9dd28408eb8 | Na2 Nb2 W2 O12 | Na2 Nb2 W2 O12 | Pm | 6 | 0.000003 | 2025-10-28 01:50:03 | 1,064 | 2.5745 | 2.4383 | 2.574914 | 0.136199 | 0.136614 | 0.000414 | 0.136614 | -149.464016 | 0.012235 | 0.010438 | 0.013515 | -136.883591 | 0.017525 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.592566102648001, 0.0, -0.0009301571597636], [-0.0131954390238546, 5.626792296190116, 0.0129540760728875], [0.0, 0.0, 7.84691974]], "pbc": [true, true, true], "a": 5.59256618, "b": 5.626822679999999, "c": 7.84691974, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.592566102648001,0.0,-0.0009301571597636228],[-0.013195439023854576,5.626792296190116,0.012954076072887545],[0.0,0.0,7.84691974]],"pbc":[true,true,true],"a":5.59256618,"b":5.626822679999999,"c":7.84691974,"alpha":89.86809349,"... | 0.012063 | 0.013515 | [
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cd-251023-0a7116e0d00b40abb9a996d93c822cb3 | Hf5 Mg1 N6 | Hf5 Mg1 N6 | P2/m | 10 | -0.000001 | 2025-10-28 04:38:51 | 1,064 | 1.723199 | 1.430485 | 3.035505 | 0.292714 | 1.605019 | 1.312306 | 1.605019 | -121.614182 | 2.201458 | 7.152397 | 5.330843 | -121.19442 | 0.006717 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.1971825658078554, 0.0, -0.0003012470047572], [0.0005629345100774, 5.52527273372817, -0.0194539399586273], [0.0, 0.0, 7.83098554]], "pbc": [true, true, true], "a": 3.1971825800000007, "b": 5.525307010000001, "c": 7.830... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.1971825658078554,0.0,-0.000301247004757249],[0.0005629345100773565,5.52527273372817,-0.019453939958627323],[0.0,0.0,7.83098554]],"pbc":[true,true,true],"a":3.1971825800000007,"b":5.525307010000001,"c":7.83098554,"alpha":90.20... | 4.894899 | 7.152397 | [
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cd-251023-11752264d1a642a18d9e24c19b0e0141 | K1 Nb1 O1 F4 | K1 Nb1 O1 F4 | P4mm | 99 | -0.000314 | 2025-10-28 03:52:46 | 1,064 | 1.850653 | 1.613723 | 1.612638 | 0.23693 | 0.001085 | 0.238014 | 0.238014 | -44.235782 | 0.004026 | 0.001642 | 0.001643 | -44.650642 | 0.005178 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9778659349336403, 0.0, -0.0003462136895782], [0.0354463102780167, 5.72443395423734, 0.0092992762561124], [0.0, 0.0, 5.69636143]], "pbc": [true, true, true], "a": 3.97786595, "b": 5.72455125, "c": 5.69636143, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9778659349336403,0.0,-0.0003462136895782167],[0.0354463102780167,5.72443395423734,0.009299276256112444],[0.0,0.0,5.69636143]],"pbc":[true,true,true],"a":3.97786595,"b":5.72455125,"c":5.69636143,"alpha":89.90692554000002,"beta... | 0.002437 | 0.004026 | [
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cd-251023-30c7176be091458e83e76ee216969b71 | K1 Nb1 W1 O6 | K2 Nb2 W2 O12 | Cm | 8 | 0.000931 | 2025-10-28 04:23:03 | 1,064 | 2.418759 | 2.442594 | 2.449538 | 0.023835 | 0.006944 | 0.030779 | 0.030779 | -74.728701 | 0.009819 | 0.012896 | 0.011737 | -68.58651 | 0.01374 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.011088071077099, 0.0, 0.0070575570642945], [-0.0044183090764818, 5.312971593299505, -3.462653649442514], [0.0, 0.0, 6.33973754]], "pbc": [true, true, true], "a": 4.01109428, "b": 6.34173927, "c": 6.33973754, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.011088071077099,0.0,0.007057557064294499],[-0.004418309076481834,5.312971593299505,-3.462653649442514],[0.0,0.0,6.33973754]],"pbc":[true,true,true],"a":4.01109428,"b":6.34173927,"c":6.33973754,"alpha":123.09371692,"beta":89.8... | 0.011484 | 0.012896 | [
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cd-251023-4b74d7e6bc9c40c7865d7553cc3f1287 | Rb2 Nb2 O4 F4 | Rb2 Nb2 O4 F4 | P2_1/m | 11 | -0.001609 | 2025-10-28 04:20:42 | 1,064 | 1.990683 | 2.007247 | 1.869495 | 0.016564 | 0.137752 | 0.121188 | 0.137752 | -82.67953 | 0.004521 | 0.006427 | 0.003611 | -83.228096 | 0.013158 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.040678179012188, 0.0, -0.9955564734212319], [0.0009495662712312, 6.161471234721688, 0.0040819050166278], [0.0, 0.0, 8.50092052]], "pbc": [true, true, true], "a": 4.16151569, "b": 6.161472659999999, "c": 8.50092052, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.040678179012188,0.0,-0.9955564734212319],[0.0009495662712312416,6.161471234721688,0.004081905016627799],[0.0,0.0,8.50092052]],"pbc":[true,true,true],"a":4.16151569,"b":6.161472659999999,"c":8.50092052,"alpha":89.9620422000000... | 0.004853 | 0.006427 | [
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cd-251023-b74aab4adc344e06aa6ad9cc12ee34a4 | As3 H1 O8 | As3 H1 O8 | P1 | 1 | 0.003181 | 2025-10-28 01:35:30 | 1,064 | 1.928891 | 1.943971 | 1.978669 | 0.01508 | 0.034698 | 0.049778 | 0.049778 | -69.564559 | 0.004536 | 0.004835 | 0.005635 | -69.416191 | 0.009392 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.849908106387049, 0.0, 0.7159152393067698], [-2.5621078496044953, 4.167766077538002, 0.3966067876756668], [0.0, 0.0, 8.3358198]], "pbc": [true, true, true], "a": 4.902462979999999, "b": 4.90835692, "c": 8.3358198, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.849908106387049,0.0,0.7159152393067698],[-2.5621078496044953,4.167766077538002,0.39660678767566676],[0.0,0.0,8.3358198]],"pbc":[true,true,true],"a":4.902462979999999,"b":4.90835692,"c":8.3358198,"alpha":85.36531352000002,"bet... | 0.005002 | 0.005635 | [
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cd-251023-8e6bb832cd044f65a8486d001f083cf1 | K1 Ga1 As2 O5 | K1 Ga1 As2 O5 | P1 | 1 | 0.003569 | 2025-10-28 03:43:49 | 1,064 | 1.859734 | 1.841361 | 1.913665 | 0.018373 | 0.072304 | 0.053931 | 0.072304 | -51.815186 | 0.003172 | 0.003041 | 0.003789 | -52.068611 | 0.016064 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.887429417786671, 0.0, 0.1834142667659585], [-0.5570808524539543, 5.919405608924417, -0.7122536601362075], [0.0, 0.0, 5.67195552]], "pbc": [true, true, true], "a": 4.89086977, "b": 5.98807207, "c": 5.67195552, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.887429417786671,0.0,0.18341426676595854],[-0.5570808524539543,5.919405608924417,-0.7122536601362075],[0.0,0.0,5.67195552]],"pbc":[true,true,true],"a":4.89086977,"b":5.98807207,"c":5.67195552,"alpha":96.83124285,"beta":87.8508... | 0.003334 | 0.003789 | [
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cd-251023-3e5158633f8b4cc189c588e08f7628e5 | Bi2 I2 O2 | Bi2 I2 O2 | P2_1/m | 11 | 0.000391 | 2025-10-28 00:35:12 | 1,064 | 2.174126 | 2.173804 | 1.907816 | 0.000322 | 0.265988 | 0.26631 | 0.26631 | -26.593567 | 0.014949 | 0.014951 | 0.007836 | -26.579779 | 0.004139 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0304645149370755, 0.0, -0.0234375160741475], [-0.000107182001461, 4.0280510752729, -0.137062351744716], [0.0, 0.0, 21.20117999]], "pbc": [true, true, true], "a": 4.030532660000001, "b": 4.03038231, "c": 21.20117999, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0304645149370755,0.0,-0.02343751607414748],[-0.00010718200146096323,4.0280510752729,-0.13706235174471595],[0.0,0.0,21.20117999]],"pbc":[true,true,true],"a":4.030532660000001,"b":4.03038231,"c":21.20117999,"alpha":91.94884955,... | 0.012578 | 0.014951 | [
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cd-251023-1ed066b7e51347ea97ebb74dd865d712 | Cs2 Nb2 O6 | Cs2 Nb2 O6 | P2_1 | 4 | -0.00012 | 2025-10-28 02:04:55 | 1,064 | 1.8493 | 1.751573 | 1.845673 | 0.097728 | 0.0941 | 0.003628 | 0.097728 | -75.890676 | 0.003434 | 0.002569 | 0.002872 | -75.858086 | 0.0191 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.644987501030603, 0.0, 0.0006632974540219], [-0.0003374349262575, 5.858627586543024, -5.43207865993658], [0.0, 0.0, 8.05423922]], "pbc": [true, true, true], "a": 5.64498754, "b": 7.98943026, "c": 8.05423922, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.644987501030603,0.0,0.0006632974540218806],[-0.00033743492625751254,5.858627586543024,-5.43207865993658],[0.0,0.0,8.05423922]],"pbc":[true,true,true],"a":5.64498754,"b":7.98943026,"c":8.05423922,"alpha":132.83646512,"beta":89... | 0.002958 | 0.003434 | [
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cd-251023-57d540d0fd834629a130d98aef2d2f77 | K2 Rb4 Nb2 O8 | K2 Rb4 Nb2 O8 | Pc | 7 | -0.000083 | 2025-10-28 04:02:17 | 1,064 | 1.758922 | 1.756219 | 1.757016 | 0.002703 | 0.000797 | 0.001906 | 0.002703 | -99.670179 | 0.002331 | 0.002306 | 0.002305 | -100.222908 | 0.007173 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.167843326218056, 0.0, -0.0013848668049338], [-0.0064086775547398, 6.572472280357247, 0.0235985116772684], [0.0, 0.0, 8.32015048]], "pbc": [true, true, true], "a": 7.167843460000001, "b": 6.57251777, "c": 8.32015048, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.167843326218056,0.0,-0.0013848668049337718],[-0.006408677554739767,6.572472280357247,0.02359851167726837],[0.0,0.0,8.32015048]],"pbc":[true,true,true],"a":7.167843460000001,"b":6.57251777,"c":8.32015048,"alpha":89.79428005,"b... | 0.002314 | 0.002331 | [
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cd-251023-7f823f6d701249908a4e9ae5f37cf34b | K1 Nb3 O7 | K2 Nb6 O14 | C2/m | 12 | 0.002888 | 2025-10-28 02:14:42 | 1,064 | 2.820141 | 1.639045 | 2.790543 | 1.181096 | 1.151498 | 0.029598 | 1.181096 | -92.510544 | 0.052887 | 1.800713 | 2.842153 | -92.777061 | 0.006816 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.950723526874657, 0.0, -0.0101984268994869], [-0.0066872179543695, 5.320332683247256, -2.612340108303645], [0.0, 0.0, 6.72239905]], "pbc": [true, true, true], "a": 3.95073669, "b": 5.92708237, "c": 6.72239905, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.950723526874657,0.0,-0.010198426899486872],[-0.006687217954369515,5.320332683247256,-2.612340108303645],[0.0,0.0,6.72239905]],"pbc":[true,true,true],"a":3.95073669,"b":5.92708237,"c":6.72239905,"alpha":116.15151292,"beta":90.... | 1.565251 | 2.842153 | [
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cd-251023-169f3ecfa11d4363b7520ea1b5eaafe2 | P2 H2 O6 | P2 H2 O6 | P1 | 1 | -0.001768 | 2025-10-28 01:21:33 | 1,064 | 1.478581 | 1.549936 | 1.489698 | 0.071355 | 0.060238 | 0.011118 | 0.071355 | -64.787058 | 0.000676 | 0.000839 | 0.000705 | -64.738892 | 0.024562 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.542322706745667, 0.0, -0.7761543330794497], [-0.9212341667532602, 4.83601610096842, -3.5399898642189633], [0.0, 0.0, 6.81787397]], "pbc": [true, true, true], "a": 4.608157020000001, "b": 6.06360061, "c": 6.81787397, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.542322706745667,0.0,-0.7761543330794497],[-0.9212341667532602,4.83601610096842,-3.5399898642189633],[0.0,0.0,6.81787397]],"pbc":[true,true,true],"a":4.608157020000001,"b":6.06360061,"c":6.81787397,"alpha":125.71895698,"beta":... | 0.00074 | 0.000839 | [
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cd-251023-df7524ec8d0f4f50a870cc14b5fe6b12 | Rb2 Mo1 O2 F4 | Rb4 Mo2 O4 F8 | Cm | 8 | -0.00002 | 2025-10-28 00:46:07 | 1,064 | 1.767232 | 1.922842 | 1.802862 | 0.15561 | 0.11998 | 0.03563 | 0.15561 | -52.530883 | 0.002971 | 0.004577 | 0.003189 | -48.187141 | 0.012669 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.9762191124269295, 0.0, 0.1045859284339495], [0.0250624560982573, 5.304920513433891, -3.044171202095055], [0.0, 0.0, 6.12600418]], "pbc": [true, true, true], "a": 4.977318040000001, "b": 6.11635415, "c": 6.12600418, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.9762191124269295,0.0,0.10458592843394952],[0.025062456098257274,5.304920513433891,-3.044171202095055],[0.0,0.0,6.12600418]],"pbc":[true,true,true],"a":4.977318040000001,"b":6.11635415,"c":6.12600418,"alpha":119.84861635999998... | 0.003579 | 0.004577 | [
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cd-251023-674556ab6419448790f4d0294cdb1059 | Nb2 O4 F2 | Nb2 O4 F2 | P2_1/m | 11 | -0.000072 | 2025-10-28 01:59:46 | 1,064 | 2.500768 | 2.264759 | 2.068172 | 0.23601 | 0.196587 | 0.432596 | 0.432596 | -65.42701 | 0.011896 | 0.011458 | 0.005851 | -65.524086 | 0.003478 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9325176654852965, 0.0, 0.0759307998871107], [-0.0001821839602157, 5.684814506903139, 4.49351708858e-05], [0.0, 0.0, 5.6979154]], "pbc": [true, true, true], "a": 3.9332506499999997, "b": 5.684814510000001, "c": 5.69791... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9325176654852965,0.0,0.07593079988711073],[-0.000182183960215736,5.684814506903139,0.00004493517088577826],[0.0,0.0,5.6979154]],"pbc":[true,true,true],"a":3.9332506499999997,"b":5.684814510000001,"c":5.6979154,"alpha":89.9995... | 0.009735 | 0.011896 | [
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cd-251023-183a2f3664304a7d857d6c19c5871b8f | K1 Ta1 O1 F4 | K1 Ta1 O1 F4 | P4/mmm | 123 | 0.000607 | 2025-10-28 03:03:51 | 1,064 | 1.821652 | 1.556792 | 1.556631 | 0.26486 | 0.000161 | 0.265021 | 0.265021 | -47.255677 | 0.00409 | 0.001188 | 0.001188 | -47.698765 | 0.006547 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.874184088174223, 0.0, 0.0154487810321357], [0.0022321216539529, 5.716726668398841, 0.021107239366043], [0.0, 0.0, 5.71331175]], "pbc": [true, true, true], "a": 3.8742148900000006, "b": 5.71676607, "c": 5.71331175, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.874184088174223,0.0,0.015448781032135738],[0.002232121653952884,5.716726668398841,0.02110723936604301],[0.0,0.0,5.71331175]],"pbc":[true,true,true],"a":3.8742148900000006,"b":5.71676607,"c":5.71331175,"alpha":89.78845409,"bet... | 0.002155 | 0.00409 | [
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cd-251023-71595739f11a43879217cf28aedda397 | Rb4 Sb2 O6 | Rb4 Sb2 O6 | P1 | 1 | 0.001518 | 2025-10-28 01:28:03 | 1,064 | 1.849656 | 1.876387 | 1.85152 | 0.026731 | 0.024867 | 0.001864 | 0.026731 | -59.834703 | 0.005352 | 0.005303 | 0.005293 | -60.179653 | 0.016945 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.527077611343652, 0.0, 0.8893499832505216], [-2.792021979285949, 5.674251519453666, -0.8819650155315852], [0.0, 0.0, 7.94196496]], "pbc": [true, true, true], "a": 6.58738837, "b": 6.3851687, "c": 7.94196496, "alpha": 9... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.527077611343652,0.0,0.8893499832505216],[-2.792021979285949,5.674251519453666,-0.8819650155315852],[0.0,0.0,7.94196496]],"pbc":[true,true,true],"a":6.58738837,"b":6.3851687,"c":7.94196496,"alpha":97.93948569000001,"beta":82.2... | 0.005316 | 0.005352 | [
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cd-251023-3c6c824f4a074593a46b4bc034998172 | Ba3 Pb1 O4 | Ba9 Pb3 O12 | R3m | 160 | -0.000003 | 2025-10-28 03:29:56 | 1,064 | 2.302865 | 2.303603 | 2.302561 | 0.000738 | 0.001042 | 0.000304 | 0.001042 | -46.570501 | 0.00938 | 0.009377 | 0.009381 | -46.65292 | 0.006488 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.569167041856792, 0.0, -0.0095032243787399], [0.0085514501462475, 5.563215905309349, -0.0092993617278518], [0.0, 0.0, 5.57041714]], "pbc": [true, true, true], "a": 5.56917515, "b": 5.56323025, "c": 5.57041714, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.569167041856792,0.0,-0.009503224378739922],[0.008551450146247527,5.563215905309349,-0.009299361727851781],[0.0,0.0,5.57041714]],"pbc":[true,true,true],"a":5.56917515,"b":5.56323025,"c":5.57041714,"alpha":90.09577429,"beta":90... | 0.009379 | 0.009381 | [
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cd-251023-c00ab35c817746269aef6c00c90ed636 | Cs2 Nb2 O4 F4 | Cs4 Nb4 O8 F8 | C2/m | 12 | 0.000695 | 2025-10-28 04:28:06 | 1,064 | 1.967084 | 1.821622 | 1.797278 | 0.145461 | 0.024345 | 0.169806 | 0.169806 | -82.49791 | 0.004321 | 0.002855 | 0.002615 | -82.780083 | 0.011015 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.094623305251905, 0.0, 0.0133811917366314], [0.0237046563055179, 7.568540690873945, -2.1917307660251675], [0.0, 0.0, 7.88121578]], "pbc": [true, true, true], "a": 4.09464517, "b": 7.87953386, "c": 7.88121578, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.094623305251905,0.0,0.01338119173663143],[0.023704656305517935,7.568540690873945,-2.1917307660251675],[0.0,0.0,7.88121578]],"pbc":[true,true,true],"a":4.09464517,"b":7.87953386,"c":7.88121578,"alpha":106.15011278000001,"beta"... | 0.003264 | 0.004321 | [
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cd-251023-de9d4bd01fea435991987b4d616ddce7 | K2 Nb2 O4 F4 | K2 Nb2 O4 F4 | P2_1/m | 11 | -0.00297 | 2025-10-28 03:12:22 | 1,064 | 2.072157 | 2.004632 | 1.815161 | 0.067526 | 0.189471 | 0.256996 | 0.256996 | -83.107303 | 0.005984 | 0.006909 | 0.003058 | -83.713234 | 0.012612 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.951542826372875, 0.0, -1.0241441173946089], [0.0003691413129067, 5.9918600878201165, -0.0021080018065851], [0.0, 0.0, 8.45858004]], "pbc": [true, true, true], "a": 4.08210263, "b": 5.99186047, "c": 8.45858004, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.951542826372875,0.0,-1.0241441173946089],[0.00036914131290672643,5.9918600878201165,-0.002108001806585085],[0.0,0.0,8.45858004]],"pbc":[true,true,true],"a":4.08210263,"b":5.99186047,"c":8.45858004,"alpha":90.02015728000002,"b... | 0.005317 | 0.006909 | [
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cd-251023-dcceff6a22f745c1adf8877ae9ecd86d | Na6 Ta1 Nb1 O8 | Na6 Ta1 Nb1 O8 | Pm | 6 | -0.000013 | 2025-10-28 03:04:59 | 1,064 | 1.762812 | 1.759632 | 1.75949 | 0.00318 | 0.000142 | 0.003322 | 0.003322 | -105.545098 | 0.002411 | 0.002358 | 0.002387 | -105.086769 | 0.004927 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.709791814710801, 0.0, 0.0007191549169099], [0.0013396554045127, 6.288311476760963, 0.0028822488708897], [0.0, 0.0, 7.30517287]], "pbc": [true, true, true], "a": 5.709791859999999, "b": 6.28831228, "c": 7.30517287, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.709791814710801,0.0,0.0007191549169099066],[0.0013396554045126566,6.288311476760963,0.00288224887088968],[0.0,0.0,7.30517287]],"pbc":[true,true,true],"a":5.709791859999999,"b":6.28831228,"c":7.30517287,"alpha":89.97373847,"be... | 0.002385 | 0.002411 | [
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cd-251023-4ce9022e37b045eabd35a97bc0b48483 | Na4 B2 O5 | Na8 B4 O10 | C2/m | 12 | 0.002807 | 2025-10-28 00:17:24 | 1,064 | 1.569491 | 1.583225 | 1.628313 | 0.013734 | 0.045088 | 0.058822 | 0.058822 | -66.321992 | 0.001306 | 0.001358 | 0.001505 | -66.046883 | 0.007867 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.00428257554994, 0.0, 0.2095223580182308], [-0.3690864691521002, 4.595423328361324, -2.309095510045185], [0.0, 0.0, 5.75948588]], "pbc": [true, true, true], "a": 5.00866686, "b": 5.156167420000001, "c": 5.75948588, "al... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.00428257554994,0.0,0.20952235801823077],[-0.3690864691521002,4.595423328361324,-2.309095510045185],[0.0,0.0,5.75948588]],"pbc":[true,true,true],"a":5.00866686,"b":5.156167420000001,"c":5.75948588,"alpha":116.60465654000001,"b... | 0.00139 | 0.001505 | [
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cd-251023-801c93f18d9c4288a5b479b96f46e090 | Rb2 Nb2 O2 F8 | Rb2 Nb2 O2 F8 | P2_1 | 4 | 0.000418 | 2025-10-28 04:23:49 | 1,064 | 1.860734 | 1.791762 | 1.702206 | 0.068972 | 0.089556 | 0.158528 | 0.158528 | -88.158627 | 0.005509 | 0.003349 | 0.002262 | -88.967537 | 0.015487 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.384818794203242, 0.0, 0.0072686778187798], [-0.0447749373535937, 7.638660968847323, -1.8321374444722047], [0.0, 0.0, 6.27635509]], "pbc": [true, true, true], "a": 5.3848237, "b": 7.8554359400000004, "c": 6.27635509, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.384818794203242,0.0,0.007268677818779818],[-0.0447749373535937,7.638660968847323,-1.8321374444722047],[0.0,0.0,6.27635509]],"pbc":[true,true,true],"a":5.3848237,"b":7.8554359400000004,"c":6.27635509,"alpha":103.48741618,"beta... | 0.003706 | 0.005509 | [
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cd-251023-f14995010a2842889628d43b8778371f | Ba1 Pb3 O4 | Ba1 Pb3 O4 | P1 | 1 | -0.000277 | 2025-10-28 03:18:22 | 1,064 | 2.612775 | 2.553454 | 2.532256 | 0.059321 | 0.021198 | 0.080519 | 0.080519 | -44.486475 | 0.017089 | 0.015019 | 0.014829 | -44.74786 | 0.012053 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.2558116943740485, 0.0, 0.06936832334927], [-0.0576529373917777, 5.576891370347547, -0.0651998344918089], [0.0, 0.0, 5.84607797]], "pbc": [true, true, true], "a": 5.25626945, "b": 5.577570459999999, "c": 5.84607797, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.2558116943740485,0.0,0.06936832334927004],[-0.05765293739177771,5.576891370347547,-0.0651998344918089],[0.0,0.0,5.84607797]],"pbc":[true,true,true],"a":5.25626945,"b":5.577570459999999,"c":5.84607797,"alpha":90.66978273999999... | 0.015646 | 0.017089 | [
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cd-251023-7a9616ccc3a048edb85c1b0c88253b94 | Cs4 Ge1 O3 | Cs4 Ge1 O3 | P1 | 1 | 0.007833 | 2025-10-28 00:16:40 | 1,064 | 1.795178 | 1.599426 | 1.639283 | 0.195752 | 0.039857 | 0.155896 | 0.195752 | -32.476218 | 1.047027 | 0.658986 | 0.746088 | -33.067879 | 0.044197 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.701522397608719, 0.0, 1.1435025332836224], [1.9725228367892529, 6.960894837420493, 0.9905223820773006], [0.0, 0.0, 8.12191106]], "pbc": [true, true, true], "a": 4.83858563, "b": 7.30246793, "c": 8.12191106, "alpha": 8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.701522397608719,0.0,1.1435025332836224],[1.9725228367892529,6.960894837420493,0.9905223820773006],[0.0,0.0,8.12191106]],"pbc":[true,true,true],"a":4.83858563,"b":7.30246793,"c":8.12191106,"alpha":82.2042466,"beta":76.32997029... | 0.817367 | 1.047027 | [
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cd-251023-90ba9f148385471dad7452db063e381d | Ba1 Ta1 Nb1 O6 | Ba1 Ta1 Nb1 O6 | P312 | 149 | -0.000052 | 2025-10-28 03:23:08 | 1,064 | 2.119509 | 2.234688 | 2.236366 | 0.115179 | 0.001678 | 0.116856 | 0.116856 | -79.530669 | 0.004388 | 0.005526 | 0.005545 | -79.513054 | 0.004255 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.742966272208886, 0.0, -0.009703573720942], [0.0159211823228955, 4.6833484584750895, -2.6945579279297647], [0.0, 0.0, 5.40509656]], "pbc": [true, true, true], "a": 5.74297447, "b": 5.403207259999999, "c": 5.40509656, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.742966272208886,0.0,-0.00970357372094201],[0.015921182322895463,4.6833484584750895,-2.6945579279297647],[0.0,0.0,5.40509656]],"pbc":[true,true,true],"a":5.74297447,"b":5.403207259999999,"c":5.40509656,"alpha":119.91376647,"be... | 0.005153 | 0.005545 | [
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cd-251023-d44f2c0f49d54b4aaa6c2a037fe1876d | Rb3 Te1 O3 F1 | Rb9 Te3 O9 F3 | R3m | 160 | -0.000796 | 2025-10-28 01:04:41 | 1,064 | 1.747944 | 1.748316 | 1.746885 | 0.000372 | 0.001431 | 0.001059 | 0.001431 | -36.820868 | 0.002746 | 0.002745 | 0.002748 | -37.138981 | 0.011356 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.777073581834691, 0.0, 0.0453349990604814], [0.0570457677191164, 5.782902346948415, 0.0496860644852535], [0.0, 0.0, 5.80198123]], "pbc": [true, true, true], "a": 5.77725146, "b": 5.78339714, "c": 5.80198123, "alpha": 8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.777073581834691,0.0,0.04533499906048145],[0.057045767719116444,5.782902346948415,0.04968606448525349],[0.0,0.0,5.80198123]],"pbc":[true,true,true],"a":5.77725146,"b":5.78339714,"c":5.80198123,"alpha":89.50775699000002,"beta":... | 0.002746 | 0.002748 | [
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cd-251023-c163fe937c9c4509bb2311f303fc9157 | Cs4 Rb2 Nb2 O4 F8 | Cs4 Rb2 Nb2 O4 F8 | Pc | 7 | -0.001599 | 2025-10-28 03:14:02 | 1,064 | 1.695406 | 1.698235 | 1.759802 | 0.002829 | 0.061567 | 0.064396 | 0.064396 | -115.044876 | 0.001622 | 0.001649 | 0.002159 | -115.91703 | 0.008131 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.7332523898947185, 0.0, 0.0639478886959093], [-0.0040230790263226, 6.7440805213150625, -0.0014163744534728], [0.0, 0.0, 9.55899448]], "pbc": [true, true, true], "a": 6.73355605, "b": 6.74408187, "c": 9.55899448, "alpha... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.7332523898947185,0.0,0.06394788869590927],[-0.004023079026322579,6.7440805213150625,-0.0014163744534728374],[0.0,0.0,9.55899448]],"pbc":[true,true,true],"a":6.73355605,"b":6.74408187,"c":9.55899448,"alpha":90.01203311,"beta":... | 0.00181 | 0.002159 | [
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cd-251023-1ac7a1e2e54744bf97782029531d74e3 | Cs3 Sb1 O4 | Cs6 Sb2 O8 | I-42m | 121 | 0.00281 | 2025-10-28 01:09:47 | 1,064 | 1.767827 | 1.779554 | 1.767855 | 0.011727 | 0.011699 | 0.000028 | 0.011727 | -38.764764 | 0.003394 | 0.003484 | 0.003394 | -38.835541 | 0.004202 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.206839466901947, 0.0, -0.0099984318027131], [-3.1028102022156414, 6.030430198768315, -3.0812487455819517], [0.0, 0.0, 6.21542484]], "pbc": [true, true, true], "a": 6.20684752, "b": 7.449000829999999, "c": 6.21542484, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.206839466901947,0.0,-0.009998431802713136],[-3.1028102022156414,6.030430198768315,-3.0812487455819517],[0.0,0.0,6.21542484]],"pbc":[true,true,true],"a":6.20684752,"b":7.449000829999999,"c":6.21542484,"alpha":114.43407205,"bet... | 0.003424 | 0.003484 | [
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cd-251023-12ace7e9cf0049e8b74b8e4405d75dc5 | K1 Al1 As1 O3 F1 | K1 Al1 As1 O3 F1 | P1 | 1 | 0.003954 | 2025-10-28 00:27:11 | 1,064 | 1.57016 | 1.667395 | 1.667275 | 0.097235 | 0.00012 | 0.097115 | 0.097235 | -42.210219 | 0.001369 | 0.002129 | 0.002129 | -42.409092 | 0.025483 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.409534531515301, 0.0, -0.0716856626780794], [0.0267455388236014, 4.6641513764847105, -2.6789186730657333], [0.0, 0.0, 5.38231474]], "pbc": [true, true, true], "a": 5.41000949, "b": 5.378812940000001, "c": 5.38231474, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.409534531515301,0.0,-0.0716856626780794],[0.02674553882360139,4.6641513764847105,-2.6789186730657333],[0.0,0.0,5.38231474]],"pbc":[true,true,true],"a":5.41000949,"b":5.378812940000001,"c":5.38231474,"alpha":119.87108359,"beta... | 0.001876 | 0.002129 | [
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cd-251023-092c03ba202f4e8ea6ca04e80aaefe07 | K1 Rb1 W1 O3 F2 | K1 Rb1 W1 O3 F2 | Pmm2 | 25 | -0.000681 | 2025-10-28 02:46:46 | 1,064 | 1.859388 | 1.708831 | 1.822693 | 0.150556 | 0.113862 | 0.036694 | 0.150556 | -53.154357 | 0.004679 | 0.002224 | 0.003264 | -47.029102 | 0.016863 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.8602133811857913, 0.0, 0.0162940941489417], [-0.0281615505835708, 6.334265322913697, 0.0345447586047821], [0.0, 0.0, 6.52411432]], "pbc": [true, true, true], "a": 3.86024777, "b": 6.33442212, "c": 6.52411432, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.8602133811857913,0.0,0.016294094148941743],[-0.028161550583570803,6.334265322913697,0.03454475860478214],[0.0,0.0,6.52411432]],"pbc":[true,true,true],"a":3.86024777,"b":6.33442212,"c":6.52411432,"alpha":89.68753603,"beta":89.... | 0.003389 | 0.004679 | [
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cd-251023-f0bf855919154444b9f8a00c4df42d0b | Cs2 Mo2 O7 | Cs2 Mo2 O7 | Pm | 6 | 0.003692 | 2025-10-28 01:00:51 | 1,064 | 1.861187 | 1.915364 | 1.807129 | 0.054177 | 0.108235 | 0.054058 | 0.108235 | -80.040655 | 0.004245 | 0.004516 | 0.003818 | -70.036201 | 0.05538 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.050294425523805, 0.0, 0.9705494498802374], [-0.0068106639609369, 6.244139939836193, -0.017618395911244], [0.0, 0.0, 9.1036932]], "pbc": [true, true, true], "a": 5.14270746, "b": 6.24416851, "c": 9.1036932, "alpha": 90... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.050294425523805,0.0,0.9705494498802374],[-0.006810663960936851,6.244139939836193,-0.017618395911243985],[0.0,0.0,9.1036932]],"pbc":[true,true,true],"a":5.14270746,"b":6.24416851,"c":9.1036932,"alpha":90.16166461,"beta":79.121... | 0.004193 | 0.004516 | [
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cd-251023-7eaf5fe87fa34d92b6861f8f81a10ace | Rb3 Bi1 O3 | Rb6 Bi2 O6 | Cm | 8 | 0.003444 | 2025-10-28 00:41:02 | 1,064 | 1.954469 | 1.942126 | 1.988609 | 0.012344 | 0.046483 | 0.03414 | 0.046483 | -30.415575 | 0.007112 | 0.007234 | 0.008096 | -30.801964 | 0.022968 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.311934783603277, 0.0, -2.59883799736712], [-1.309641852374573, 5.239489507726213, -2.4237785951559974], [0.0, 0.0, 6.8444318]], "pbc": [true, true, true], "a": 5.91359536, "b": 5.91963806, "c": 6.8444318, "alpha": 114... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.311934783603277,0.0,-2.59883799736712],[-1.309641852374573,5.239489507726213,-2.4237785951559974],[0.0,0.0,6.8444318]],"pbc":[true,true,true],"a":5.91359536,"b":5.91963806,"c":6.8444318,"alpha":114.17010678,"beta":116.0699647... | 0.007481 | 0.008096 | [
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cd-251023-2ab73c08afc746abb25eafe629934568 | K2 Mg2 P2 O8 | K2 Mg2 P2 O8 | P2_1 | 4 | 0.005134 | 2025-10-28 01:14:15 | 1,064 | 1.570478 | 1.577847 | 1.574167 | 0.007369 | 0.00368 | 0.003689 | 0.007369 | -89.726752 | 0.000923 | 0.000919 | 0.000953 | -89.917358 | 0.015334 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.160935059106043, 0.0, 0.0012480015409433], [0.0011039694286458, 5.167834784656601, -0.0193850374967726], [0.0, 0.0, 8.32915492]], "pbc": [true, true, true], "a": 5.16093521, "b": 5.16787126, "c": 8.32915492, "alpha": ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.160935059106043,0.0,0.001248001540943304],[0.0011039694286457762,5.167834784656601,-0.019385037496772648],[0.0,0.0,8.32915492]],"pbc":[true,true,true],"a":5.16093521,"b":5.16787126,"c":8.32915492,"alpha":90.21492088,"beta":89... | 0.000932 | 0.000953 | [
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cd-251023-6a3bd8a0d9684a729a24920917d43676 | Hf2 Nb2 N6 | Hf2 Nb2 N6 | P2_1/m | 11 | 0.003374 | 2025-10-28 00:57:46 | 1,064 | 3.388751 | 3.170794 | 3.28801 | 0.217957 | 0.117215 | 0.100741 | 0.217957 | -102.177273 | 0.173014 | 0.02091 | 0.036162 | -102.063133 | 0.007245 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.45889004813392, 0.0, -0.0005381638572206], [-0.0081391075396563, 5.094997393298171, -2.0958921054502606], [0.0, 0.0, 8.25152128]], "pbc": [true, true, true], "a": 3.45889009, "b": 5.509249350000001, "c": 8.25152128, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.45889004813392,0.0,-0.000538163857220617],[-0.008139107539656269,5.094997393298171,-2.0958921054502606],[0.0,0.0,8.25152128]],"pbc":[true,true,true],"a":3.45889009,"b":5.509249350000001,"c":8.25152128,"alpha":112.36041457,"be... | 0.076695 | 0.173014 | [
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cd-251023-0c96d7f43ef9433787dfdb28d9db3d0e | Rb1 Hf2 N3 | Rb2 Hf4 N6 | I4/mmm | 139 | null | 2025-10-28 01:28:20 | 1,064 | 2.783212 | 2.79073 | 2.730628 | 0.007517 | 0.060102 | 0.052584 | 0.060102 | -53.804303 | 0.027738 | 0.027771 | 0.015143 | -53.807888 | 0.001722 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.908459735814419, 0.0, 1.3819334749594254], [0.4967856305585173, 3.9055245380486974, -1.405024869809908], [0.0, 0.0, 6.21843356]], "pbc": [true, true, true], "a": 4.1455756699999995, "b": 4.18019291, "c": 6.21843356, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.908459735814419,0.0,1.3819334749594254],[0.49678563055851727,3.9055245380486974,-1.405024869809908],[0.0,0.0,6.21843356]],"pbc":[true,true,true],"a":4.1455756699999995,"b":4.18019291,"c":6.21843356,"alpha":109.64034503000002,... | 0.02355 | 0.027771 | [
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cd-251023-b7a086b6a39c421db9b99ca5b2399be0 | K1 Nb2 O5 | K2 Nb4 O10 | Cmm2 | 35 | 0.00254 | 2025-10-28 01:56:42 | 1,064 | 2.490137 | 2.152212 | 1.995466 | 0.337925 | 0.156746 | 0.494671 | 0.494671 | -65.311757 | 0.159951 | 0.162228 | 0.319975 | -65.538361 | 0.017988 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.977795873615304, 0.0, -0.0024367873286748], [-0.0007976978920479, 3.949091790777781, -1.2938134670830812], [0.0, 0.0, 6.67257371]], "pbc": [true, true, true], "a": 3.9777966200000003, "b": 4.15563231, "c": 6.67257371,... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.977795873615304,0.0,-0.0024367873286747655],[-0.0007976978920479301,3.949091790777781,-1.2938134670830812],[0.0,0.0,6.67257371]],"pbc":[true,true,true],"a":3.9777966200000003,"b":4.15563231,"c":6.67257371,"alpha":108.13998776... | 0.214052 | 0.319975 | [
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cd-251023-3d1f15889f974f2cacdf0ce8900858a6 | Sr2 B2 H2 O6 | Sr2 B2 H2 O6 | P2_1 | 4 | 0.001972 | 2025-10-28 01:29:52 | 1,064 | 1.694639 | 1.747942 | 1.77778 | 0.053303 | 0.029838 | 0.083141 | 0.083141 | -81.706991 | 0.001151 | 0.001344 | 0.00135 | -81.686348 | 0.010304 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5242900804159887, 0.0, -0.8390224671283372], [0.0002319447950874, 5.396437254362845, 0.000575177321647], [0.0, 0.0, 7.32175507]], "pbc": [true, true, true], "a": 3.6227861200000007, "b": 5.39643729, "c": 7.32175507, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.5242900804159887,0.0,-0.8390224671283372],[0.00023194479508735434,5.396437254362845,0.0005751773216469544],[0.0,0.0,7.32175507]],"pbc":[true,true,true],"a":3.6227861200000007,"b":5.39643729,"c":7.32175507,"alpha":89.993893150... | 0.001282 | 0.00135 | [
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cd-251023-a694d8dead4241c7a4ce142e58131125 | Ca1 Ta2 O6 | Ca1 Ta2 O6 | P-31m | 162 | 0.002404 | 2025-10-28 02:52:55 | 1,064 | 2.222144 | 2.222054 | 2.029239 | 0.00009 | 0.192815 | 0.192905 | 0.192905 | -82.329485 | 0.004838 | 0.004838 | 0.0034 | -82.383217 | 0.001772 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.322641439717929, 0.0, 0.0028072250726604], [-2.6573061374743863, 4.610714637652573, 0.0077647133770459], [0.0, 0.0, 5.0038716]], "pbc": [true, true, true], "a": 5.32264218, "b": 5.321656290000001, "c": 5.0038716, "alp... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.322641439717929,0.0,0.002807225072660363],[-2.6573061374743863,4.610714637652573,0.007764713377045863],[0.0,0.0,5.0038716]],"pbc":[true,true,true],"a":5.32264218,"b":5.321656290000001,"c":5.0038716,"alpha":89.91640094,"beta":... | 0.004359 | 0.004838 | [
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cd-251023-3e8e3bc721384384a9d91ed0a04842a7 | K5 Rb3 Ge2 O8 | K5 Rb3 Ge2 O8 | P1 | 1 | 0.001339 | 2025-10-28 04:38:51 | 1,064 | 1.726879 | 1.720468 | 1.723604 | 0.006411 | 0.003136 | 0.003275 | 0.006411 | -84.686506 | 0.003127 | 0.003051 | 0.003249 | -86.096634 | 0.059954 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[7.036872579723815, 0.0, 0.0189776626706555], [0.0835377087158565, 7.791141747710348, -0.9023113427033785], [0.0, 0.0, 7.28464677]], "pbc": [true, true, true], "a": 7.03689817, "b": 7.843662030000001, "c": 7.28464677, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[7.036872579723815,0.0,0.01897766267065547],[0.08353770871585649,7.791141747710348,-0.9023113427033785],[0.0,0.0,7.28464677]],"pbc":[true,true,true],"a":7.03689817,"b":7.843662030000001,"c":7.28464677,"alpha":96.60575911,"beta":... | 0.003143 | 0.003249 | [
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cd-251023-146643b1c3ba4e679c30e6ae2c37e25f | K4 Rb1 As3 O10 | K4 Rb1 As3 O10 | P1 | 1 | 0.001649 | 2025-10-28 04:08:41 | 1,064 | 1.742643 | 1.740605 | 1.724472 | 0.002038 | 0.016133 | 0.018171 | 0.018171 | -97.403088 | 0.002267 | 0.002413 | 0.00232 | -97.955246 | 0.020703 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.391886147803351, 0.0, 0.2965497312503611], [-1.2291521299331558, 6.429930201971284, -4.401246958997072], [0.0, 0.0, 8.2034501]], "pbc": [true, true, true], "a": 6.39876162, "b": 7.88833266, "c": 8.2034501, "alpha": 12... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.391886147803351,0.0,0.2965497312503611],[-1.2291521299331558,6.429930201971284,-4.401246958997072],[0.0,0.0,8.2034501]],"pbc":[true,true,true],"a":6.39876162,"b":7.88833266,"c":8.2034501,"alpha":123.91372252,"beta":87.3436834... | 0.002333 | 0.002413 | [
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cd-251023-c6ad1bcb036940a2bdcf95282e0bf3a6 | K1 Ga1 B1 O3 F1 | K1 Ga1 B1 O3 F1 | P3 | 143 | null | 2025-10-28 00:21:14 | 1,064 | 1.545478 | 1.665113 | 1.666284 | 0.119636 | 0.001171 | 0.120806 | 0.120806 | -43.571203 | 0.000874 | 0.001531 | 0.00153 | -43.868797 | 0.009889 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.734883326575212, 0.0, 0.0346951095839724], [-0.0254669566335066, 4.310507635934055, -2.5037229233312055], [0.0, 0.0, 4.99133442]], "pbc": [true, true, true], "a": 4.73501044, "b": 4.984952669999999, "c": 4.99133442, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.734883326575212,0.0,0.03469510958397245],[-0.025466956633506614,4.310507635934055,-2.5037229233312055],[0.0,0.0,4.99133442]],"pbc":[true,true,true],"a":4.73501044,"b":4.984952669999999,"c":4.99133442,"alpha":120.14937545,"bet... | 0.001312 | 0.001531 | [
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cd-251023-4105cbd4ee43404ea07eed37ac091aae | Cs7 As1 P1 O7 | Cs7 As1 P1 O7 | Pm | 6 | -0.000211 | 2025-10-28 02:45:15 | 1,064 | 1.764592 | 1.726055 | 1.586762 | 0.038537 | 0.139293 | 0.17783 | 0.17783 | -77.311935 | 0.052788 | 0.309463 | 0.257127 | -78.174789 | 0.016715 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.287917029222987, 0.0, 0.0032322924600284], [-0.0018564675456967, 8.226953788449627, -1.869720512815021], [0.0, 0.0, 9.6395918]], "pbc": [true, true, true], "a": 6.287917859999999, "b": 8.436742669999997, "c": 9.639591... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.287917029222987,0.0,0.0032322924600284063],[-0.0018564675456966752,8.226953788449627,-1.869720512815021],[0.0,0.0,9.6395918]],"pbc":[true,true,true],"a":6.287917859999999,"b":8.436742669999997,"c":9.6395918,"alpha":102.803989... | 0.20646 | 0.309463 | [
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cd-251023-f102d8ab8e8844f2b1cac51c8b6147fe | K3 Rb3 Nb2 O8 | K3 Rb3 Nb2 O8 | P1 | 1 | -0.00007 | 2025-10-28 02:02:48 | 1,064 | 1.753797 | 1.75639 | 1.755564 | 0.002592 | 0.000826 | 0.001767 | 0.002592 | -99.888618 | 0.002309 | 0.002334 | 0.002335 | -100.446182 | 0.009125 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.50855740067211, 0.0, 0.0020066282023229], [-0.0039110588484095, 7.0773127838131975, 0.0187908282196254], [0.0, 0.0, 8.32737138]], "pbc": [true, true, true], "a": 6.50855771, "b": 7.077338809999999, "c": 8.32737138, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.50855740067211,0.0,0.002006628202322898],[-0.003911058848409468,7.0773127838131975,0.018790828219625386],[0.0,0.0,8.32737138]],"pbc":[true,true,true],"a":6.50855771,"b":7.077338809999999,"c":8.32737138,"alpha":89.84787553,"be... | 0.002326 | 0.002335 | [
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cd-251023-f75a385219ec4bcaa29e02ebce7d79d7 | K4 Nb2 N2 O4 | K8 Nb4 N4 O8 | Cmc2_1 | 36 | null | 2025-10-28 03:15:13 | 1,064 | 2.173017 | 1.993872 | 1.948619 | 0.179145 | 0.045253 | 0.224398 | 0.224398 | -81.198733 | 0.010147 | 0.005066 | 0.004182 | -81.622009 | 0.004765 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.000946246707075, 0.0, -0.0100007677327851], [-0.0049188925516138, 6.073421232578642, -3.556737201402352], [0.0, 0.0, 6.98671149]], "pbc": [true, true, true], "a": 6.00095458, "b": 7.03824191, "c": 6.98671149, "alpha":... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.000946246707075,0.0,-0.010000767732785062],[-0.004918892551613773,6.073421232578642,-3.556737201402352],[0.0,0.0,6.98671149]],"pbc":[true,true,true],"a":6.00095458,"b":7.03824191,"c":6.98671149,"alpha":120.35422713,"beta":90.... | 0.006465 | 0.010147 | [
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cd-251023-3e7c710cee9d401b8a969254cee65090 | K2 Rb4 As2 O8 | K2 Rb4 As2 O8 | Pm | 6 | -0.000133 | 2025-10-28 02:41:55 | 1,064 | 1.711433 | 1.697293 | 1.702411 | 0.01414 | 0.005118 | 0.009022 | 0.01414 | -81.342578 | 0.001841 | 0.001797 | 0.001792 | -81.947037 | 0.011857 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.279743151903402, 0.0, 0.0154550278366475], [-1.119185319914878, 6.295802543563982, 0.0038518501888254], [0.0, 0.0, 8.40348627]], "pbc": [true, true, true], "a": 6.27976217, "b": 6.39450704, "c": 8.40348627, "alpha": 8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.279743151903402,0.0,0.015455027836647513],[-1.119185319914878,6.295802543563982,0.003851850188825421],[0.0,0.0,8.40348627]],"pbc":[true,true,true],"a":6.27976217,"b":6.39450704,"c":8.40348627,"alpha":89.96548682,"beta":89.858... | 0.00181 | 0.001841 | [
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cd-251023-affe418b9e6a4738b6c78393b0474bb5 | Rb4 Nb2 N2 O4 | Rb8 Nb4 N4 O8 | Cmcm | 63 | null | 2025-10-28 03:13:53 | 1,064 | 2.224629 | 2.023074 | 1.975479 | 0.201555 | 0.047595 | 0.24915 | 0.24915 | -80.462076 | 0.013193 | 0.00524 | 0.004252 | -80.736092 | 0.006622 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.285286983902264, 0.0, -0.004307597702001], [0.010441400241747, 6.168707985754317, -3.5535497497264235], [0.0, 0.0, 7.18571717]], "pbc": [true, true, true], "a": 6.28528846, "b": 7.11904369, "c": 7.18571717, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.285286983902264,0.0,-0.004307597702001048],[0.01044140024174703,6.168707985754317,-3.5535497497264235],[0.0,0.0,7.18571717]],"pbc":[true,true,true],"a":6.28528846,"b":7.11904369,"c":7.18571717,"alpha":119.94451498000001,"beta... | 0.007562 | 0.013193 | [
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cd-251023-4e3b8fddb21f42489d91ccad16928240 | Rb2 Hf1 O1 F4 | Rb2 Hf1 O1 F4 | P4/mmm | 123 | -0.000013 | 2025-10-28 02:48:39 | 1,064 | 1.622283 | 1.510033 | 1.509735 | 0.11225 | 0.000298 | 0.112548 | 0.112548 | -50.216955 | 0.001603 | 0.000762 | 0.000762 | -50.673279 | 0.005065 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0394555620133765, 0.0, -0.0088286646524255], [0.0126086997281658, 6.470447115501696, 0.0008773200252641], [0.0, 0.0, 6.45864184]], "pbc": [true, true, true], "a": 4.03946521, "b": 6.470459459999999, "c": 6.45864184, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0394555620133765,0.0,-0.008828664652425513],[0.012608699728165784,6.470447115501696,0.0008773200252641298],[0.0,0.0,6.45864184]],"pbc":[true,true,true],"a":4.03946521,"b":6.470459459999999,"c":6.45864184,"alpha":89.99223135,"... | 0.001042 | 0.001603 | [
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cd-251023-576fe5f00fc14e98b802d353ef0b5a3c | Cs4 Nb2 N2 O4 | Cs8 Nb4 N4 O8 | Cmcm | 63 | null | 2025-10-28 03:51:47 | 1,064 | 2.239186 | 2.048909 | 2.007889 | 0.190277 | 0.04102 | 0.231297 | 0.231297 | -80.404699 | 0.012438 | 0.005344 | 0.004408 | -80.394012 | 0.006302 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.392117920479644, 0.0, -0.0115691368294002], [-0.0085150423942657, 6.4095254666969685, -3.945594224339881], [0.0, 0.0, 7.56625921]], "pbc": [true, true, true], "a": 6.39212839, "b": 7.52660634, "c": 7.56625921, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.392117920479644,0.0,-0.011569136829400249],[-0.008515042394265726,6.4095254666969685,-3.945594224339881],[0.0,0.0,7.56625921]],"pbc":[true,true,true],"a":6.39212839,"b":7.52660634,"c":7.56625921,"alpha":121.61571891000001,"be... | 0.007396 | 0.012438 | [
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cd-251023-06010a6b598844dda726c99a873ba138 | K3 Bi1 O3 | K3 Bi1 O3 | P1 | 1 | 0.010268 | 2025-10-28 00:16:26 | 1,064 | 1.915712 | 1.953116 | 2.007077 | 0.037404 | 0.053962 | 0.091366 | 0.091366 | -30.856741 | 0.007177 | 0.007834 | 0.007723 | -31.298862 | 0.02622 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.231415022594155, 0.0, -0.7091340485007668], [-0.2130169752344382, 5.163978372732973, -3.9280688894084914], [0.0, 0.0, 7.75261225]], "pbc": [true, true, true], "a": 4.29042471, "b": 6.49166959, "c": 7.75261225, "alpha"... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.231415022594155,0.0,-0.7091340485007668],[-0.21301697523443816,5.163978372732973,-3.9280688894084914],[0.0,0.0,7.75261225]],"pbc":[true,true,true],"a":4.29042471,"b":6.49166959,"c":7.75261225,"alpha":127.2355905,"beta":99.513... | 0.007578 | 0.007834 | [
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cd-251023-c3e042a8dcd84451b724f18761e80895 | K1 Li1 Sn1 Te1 O6 | K1 Li1 Sn1 Te1 O6 | P312 | 149 | null | 2025-10-28 03:31:05 | 1,064 | 1.942812 | 1.942734 | 1.894389 | 0.000077 | 0.048345 | 0.048423 | 0.048423 | -55.008521 | 0.004118 | 0.004118 | 0.003141 | -55.216377 | 0.00371 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.46139629986837, 0.0, -0.0034664839307072], [-2.7272859144748143, 4.729532996922168, 0.0041355063409897], [0.0, 0.0, 5.57741256]], "pbc": [true, true, true], "a": 5.4613974, "b": 5.459541, "c": 5.57741256, "alpha": 89.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.46139629986837,0.0,-0.0034664839307071934],[-2.7272859144748143,4.729532996922168,0.004135506340989736],[0.0,0.0,5.57741256]],"pbc":[true,true,true],"a":5.4613974,"b":5.459541,"c":5.57741256,"alpha":89.95659945000001,"beta":9... | 0.003792 | 0.004118 | [
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cd-251023-fa686e1f38a24d28abb6c83ab2daf8b4 | K1 Sr1 Hf1 Nb1 O6 | K2 Sr2 Hf2 Nb2 O12 | Cm | 8 | 0.000999 | 2025-10-28 02:48:34 | 1,064 | 2.254669 | 2.255556 | 2.323026 | 0.000887 | 0.06747 | 0.068357 | 0.068357 | -81.623148 | 0.005877 | 0.005919 | 0.007146 | -81.784828 | 0.006307 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.122791209800943, 0.0, 0.0058003132894513], [0.0120052957019627, 4.121364412920693, 0.0048483315213665], [0.0, 0.0, 8.1881664]], "pbc": [true, true, true], "a": 4.12279529, "b": 4.12138475, "c": 8.1881664, "alpha": 89.... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.122791209800943,0.0,0.00580031328945128],[0.012005295701962657,4.121364412920693,0.004848331521366473],[0.0,0.0,8.1881664]],"pbc":[true,true,true],"a":4.12279529,"b":4.12138475,"c":8.1881664,"alpha":89.93259814,"beta":89.9193... | 0.006314 | 0.007146 | [
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cd-251023-db16dbddc67743deadd471016f6be861 | Mg1 Nb3 O8 | Mg1 Nb3 O8 | P2 | 3 | 0.002153 | 2025-10-28 00:49:09 | 1,064 | 2.708673 | 1.868792 | 2.355844 | 0.839881 | 0.487052 | 0.352829 | 0.839881 | -102.074802 | 0.943986 | 0.700345 | 0.393192 | -102.139374 | 0.01133 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.131928385380595, 0.0, 0.0017389455009118], [0.0495306686720296, 4.8075383430713545, 0.0036738358371109], [0.0, 0.0, 5.77894175]], "pbc": [true, true, true], "a": 5.13192868, "b": 4.807794890000001, "c": 5.77894175, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.131928385380595,0.0,0.0017389455009117953],[0.0495306686720296,4.8075383430713545,0.003673835837110932],[0.0,0.0,5.77894175]],"pbc":[true,true,true],"a":5.13192868,"b":4.807794890000001,"c":5.77894175,"alpha":89.9562179099999... | 0.679175 | 0.943986 | [
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cd-251023-ed50af38d56d422dabaa1a06eecdcedd | Na3 Ca1 Nb4 O12 | Na3 Ca1 Nb4 O12 | Pm | 6 | 0.000138 | 2025-10-28 02:28:26 | 1,064 | 2.455626 | 2.356219 | 2.174967 | 0.099407 | 0.181251 | 0.280659 | 0.280659 | -156.288179 | 0.052899 | 0.062176 | 0.145542 | -156.170761 | 0.011628 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.55678823975153, 0.0, 5.25489765159e-05], [-0.0260051701148323, 5.6338260547193535, -0.0002805537782106], [0.0, 0.0, 7.92472854]], "pbc": [true, true, true], "a": 5.55678824, "b": 5.633886079999999, "c": 7.92472854, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.55678823975153,0.0,0.00005254897651587755],[-0.026005170114832294,5.6338260547193535,-0.0002805537782105851],[0.0,0.0,7.92472854]],"pbc":[true,true,true],"a":5.55678824,"b":5.633886079999999,"c":7.92472854,"alpha":90.00285319... | 0.086872 | 0.145542 | [
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cd-251023-0785c7f5a59a4ed2a04dd7bd5803732b | Rb3 As1 O3 | Rb6 As2 O6 | Cm | 8 | 0.004131 | 2025-10-28 00:56:36 | 1,064 | 1.869926 | 1.861966 | 1.841552 | 0.00796 | 0.020414 | 0.028373 | 0.028373 | -32.559908 | 0.004653 | 0.004162 | 0.003883 | -32.917156 | 0.025253 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.6018306414365995, 0.0, -2.422728570304626], [-2.88062176540821, 5.0931274402829585, -2.90066684877802], [0.0, 0.0, 5.80616304]], "pbc": [true, true, true], "a": 6.10328766, "b": 6.53083433, "c": 5.80616304, "alpha": 1... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.6018306414365995,0.0,-2.422728570304626],[-2.88062176540821,5.0931274402829585,-2.90066684877802],[0.0,0.0,5.80616304]],"pbc":[true,true,true],"a":6.10328766,"b":6.53083433,"c":5.80616304,"alpha":116.36893730999999,"beta":113... | 0.004232 | 0.004653 | [
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cd-251023-9225b86aff09472aa8f0cc9cc2926f48 | Ta2 O4 F2 | Ta2 O4 F2 | Pmma | 51 | -0.00033 | 2025-10-28 01:05:20 | 1,064 | 2.345949 | 2.059499 | 1.934015 | 0.28645 | 0.125484 | 0.411935 | 0.411935 | -71.201197 | 0.008866 | 0.005997 | 0.003671 | -71.351425 | 0.002687 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.835955626456068, 0.0, -0.0004250023024572], [-5.27458816667e-05, 5.662506138708379, -0.0003536885948404], [0.0, 0.0, 5.68307083]], "pbc": [true, true, true], "a": 3.8359556500000003, "b": 5.6625061500000005, "c": 5.68... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.835955626456068,0.0,-0.00042500230245723434],[-0.0000527458816667275,5.662506138708379,-0.0003536885948403504],[0.0,0.0,5.68307083]],"pbc":[true,true,true],"a":3.8359556500000003,"b":5.6625061500000005,"c":5.68307083,"alpha":... | 0.006178 | 0.008866 | [
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cd-251023-80dba2585be446fca5bb3e22b053fc37 | Nb2 O3 F3 | Nb2 O3 F3 | Pm | 6 | 0.003931 | 2025-10-28 02:03:25 | 1,064 | 2.006779 | 2.237728 | 2.199707 | 0.230949 | 0.038021 | 0.192929 | 0.230949 | -62.445392 | 0.085211 | 0.306963 | 0.210505 | -62.627422 | 0.015568 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.0499941179819485, 0.0, -0.0265649188133336], [-0.000562240280611, 5.677377092499289, 0.0003312057184889], [0.0, 0.0, 5.72147871]], "pbc": [true, true, true], "a": 4.050081240000001, "b": 5.67737713, "c": 5.72147871, "... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.0499941179819485,0.0,-0.026564918813333616],[-0.0005622402806110201,5.677377092499289,0.0003312057184888668],[0.0,0.0,5.72147871]],"pbc":[true,true,true],"a":4.050081240000001,"b":5.67737713,"c":5.72147871,"alpha":89.99665749... | 0.200893 | 0.306963 | [
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cd-251023-1bcfa062c137456680a1e8dfe6789f4f | K1 Rb5 Nb2 O8 | K2 Rb10 Nb4 O16 | Cm | 8 | 0.000535 | 2025-10-28 04:54:10 | 1,064 | 1.751087 | 1.74903 | 1.750516 | 0.002057 | 0.001486 | 0.000571 | 0.002057 | -99.125669 | 0.002399 | 0.002344 | 0.002371 | -99.838211 | 0.013529 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.677727736523463, 0.0, -0.004934912666593], [0.0359549843643962, 7.3184730884331755, -4.185482561335289], [0.0, 0.0, 8.37235623]], "pbc": [true, true, true], "a": 6.6777295599999995, "b": 8.430872160000002, "c": 8.3723... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.677727736523463,0.0,-0.004934912666592993],[0.03595498436439617,7.3184730884331755,-4.185482561335289],[0.0,0.0,8.37235623]],"pbc":[true,true,true],"a":6.6777295599999995,"b":8.430872160000002,"c":8.37235623,"alpha":119.76522... | 0.002371 | 0.002399 | [
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-0.... | 0 | 0 | 0.029546 | -0.021381 | 0.028408 | -0.022943 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064-v3 |
cd-251023-3d66b4f552994491a5d98bdd32050136 | Ba2 Pb2 O4 | Ba2 Pb2 O4 | P2_1 | 4 | -0.002201 | 2025-10-28 04:18:48 | 1,064 | 2.501352 | 2.47203 | 2.453309 | 0.029322 | 0.018721 | 0.048042 | 0.048042 | -45.662692 | 0.012713 | 0.015311 | 0.015082 | -45.832268 | 0.006908 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.399071455558052, 0.0, 0.0475511824772708], [0.0003584770678639, 5.519284993884016, 0.0008436265826235], [0.0, 0.0, 5.73055738]], "pbc": [true, true, true], "a": 5.39928085, "b": 5.51928507, "c": 5.73055738, "alpha": 8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[5.399071455558052,0.0,0.04755118247727077],[0.0003584770678639274,5.519284993884016,0.0008436265826235492],[0.0,0.0,5.73055738]],"pbc":[true,true,true],"a":5.39928085,"b":5.51928507,"c":5.73055738,"alpha":89.9912423,"beta":89.4... | 0.014369 | 0.015311 | [
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cd-251023-d8b9a4e6cd4f4661af3b83f7c65f5003 | Cs3 Mo1 I1 O7 | Cs3 Mo1 I1 O7 | P1 | 1 | 0.004946 | 2025-10-28 04:14:05 | 1,064 | 1.827953 | 1.828199 | 1.752743 | 0.000246 | 0.075456 | 0.07521 | 0.075456 | -68.277157 | 0.003282 | 0.003309 | 0.002567 | -63.3223 | 0.029234 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.653270933867886, 0.0, -0.0193079936773425], [-3.306240144205664, 5.773700935929043, 0.0226226274855615], [0.0, 0.0, 8.57751788]], "pbc": [true, true, true], "a": 6.65329895, "b": 6.653371939999999, "c": 8.57751788, "a... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[6.653270933867886,0.0,-0.019307993677342507],[-3.306240144205664,5.773700935929043,0.022622627485561497],[0.0,0.0,8.57751788]],"pbc":[true,true,true],"a":6.65329895,"b":6.653371939999999,"c":8.57751788,"alpha":89.80518396,"beta... | 0.003053 | 0.003309 | [
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cd-251023-defdc962f0124ff4802811bb0dc44d01 | Bi3 Mo1 O7 | Bi3 Mo1 O7 | Pmmm | 47 | 0.003633 | 2025-10-28 04:44:32 | 1,064 | 2.78702 | 2.892085 | 2.96544 | 0.105065 | 0.073355 | 0.17842 | 0.17842 | -73.092789 | 0.201452 | 0.077176 | 0.151445 | -68.749565 | 0.01038 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9183967544392706, 0.0, 0.0025125711424107], [-0.0003654047670208, 5.674678077846104, -0.006863254594262], [0.0, 0.0, 7.19726765]], "pbc": [true, true, true], "a": 3.9183975600000003, "b": 5.67468224, "c": 7.19726765, ... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[3.9183967544392706,0.0,0.0025125711424106604],[-0.00036540476702075876,5.674678077846104,-0.006863254594262016],[0.0,0.0,7.19726765]],"pbc":[true,true,true],"a":3.9183975600000003,"b":5.67468224,"c":7.19726765,"alpha":90.069296... | 0.143357 | 0.201452 | [
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0.02403261... | 0 | 0 | 0.105302 | -0.007871 | 0.1049 | -0.010472 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
cd-251023-7c2987a17d1f4a8f896394e6aa29f47a | K4 Se6 | K4 Se6 | Pmmn | 59 | -0.001088 | 2025-11-03 15:05:10 | 1,064 | 2.461575 | 5.040703 | 1.978099 | 2.579127 | 3.062604 | 0.483476 | 3.062604 | -33.013712 | 0.045317 | 1.727884 | 0.1256 | -33.134373 | 0.008014 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.753921501139543, 0.0, 0.0002902478716663], [0.0249323994478379, 7.408262638178562, 0.0076764289114521], [0.0, 0.0, 9.25454411]], "pbc": [true, true, true], "a": 4.75392151, "b": 7.40830857, "c": 9.25454411, "alpha": 8... | {"@module":"pymatgen.core.structure","@class":"Structure","charge":0.0,"lattice":{"matrix":[[4.753921501139543,0.0,0.0002902478716663431],[0.024932399447837896,7.408262638178562,0.007676428911452062],[0.0,0.0,9.25454411]],"pbc":[true,true,true],"a":4.75392151,"b":7.40830857,"c":9.25454411,"alpha":89.94063057000001,"bet... | 0.632934 | 1.727884 | [
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0.0... | 1 | 1 | 2.473754 | 0.151827 | 2.542843 | 0.152549 | crystal-diffusers | xpanceo-team/mattergen-dn-k_1064 |
mtgn_984902_K1As3S6 | K1 As3 S6 | K2 As6 S12 | C2/m | 12 | 0.007932 | 2025-10-30 20:48:00 | 1,064 | 3.368603 | 3.386449 | 2.941728 | 0.017846 | 0.444721 | 0.426875 | 0.444721 | -42.120565 | 0.18996 | 0.202085 | 0.034113 | -42.218044 | 0.003062 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.9072781833055625, -0.0106653922737621, 1.5183163249878864], [2.963530906968017, 5.2790412791474965, 0.750603982048953], [-0.0334608400486438, -0.0046652398215491, 8.370540752229976]], "pbc": [true, true, true], "a": 6... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.9072781833055625, -0.01066539227376205, 1.5183163249878864], [2.963530906968017, 5.2790412791474965, 0.750603982048953], [-0.03346084004864381, -0.004665239821549138, 8.370540752229976]], "pbc": [true, true, true], "a... | 0.142052 | 0.202085 | [
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0.029... | 6 | 6 | 0.576994 | 0.209769 | 0.577999 | 0.212746 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_612519_I2N2 | I2 N2 | I2 N2 | P-1 | 2 | 0.019937 | 2025-11-05 14:26:26 | 1,064 | 1.620915 | 1.597344 | 1.837317 | 0.023571 | 0.239973 | 0.216402 | 0.239973 | -19.35772 | 0.012894 | 0.003005 | 0.00596 | -19.411255 | 0.037551 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.384609778558096, 0.5330347606038891, -0.5258998580879196], [-0.2031530001532101, 5.4250284980127015, -0.988451650962799], [-0.2565627948132347, -0.5016769559983273, 8.265705253476497]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.598020003148469, 0.5582110340317868, -0.5900346626445652], [-0.18421610259401766, 5.655590595094712, -0.8946937029460272], [-0.39304346223535874, -0.36037331629316416, 8.407192558500578]], "pbc": [true, true, true], "... | 0.007286 | 0.012894 | [
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0.0512... | 6 | 6 | 0.211903 | -0.107088 | 0.200379 | -0.106594 | mattergen | mattergen_base finetuned on dn (NOEMD) |
mtgn_813615_Cs1H10 | Cs1 H10 | Cs1 H10 | P1 | 1 | -0.006523 | 2025-11-05 14:31:10 | 1,064 | 1.919819 | 1.299899 | 1.757576 | 0.61992 | 0.457677 | 0.162243 | 0.61992 | -34.165694 | 0.731371 | 0.409801 | 0.970655 | -35.909962 | 0.117261 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.545754013103885, 0.2738833141235156, 2.51115237938436], [2.3106250331138356, 5.026306015579722, 1.5235832691082174], [0.1802410188061649, -0.3054488039012465, 5.804355631901612]], "pbc": [true, true, true], "a": 6.093... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.545754013103885, 0.2738833141235156, 2.51115237938436], [2.3106250331138356, 5.026306015579722, 1.5235832691082174], [0.18024101880616486, -0.30544880390124646, 5.804355631901612]], "pbc": [true, true, true], "a": 6.0... | 0.703943 | 0.970655 | [
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-0.04639... | 6 | 6 | 0.308913 | 0.245384 | 0.315018 | 0.253966 | mattergen | dft_band_gap |
mtgn_786590_Ba2W2N6 | Ba2 W2 N6 | Ba2 W2 N6 | P2/m | 10 | 0.012144 | 2025-10-30 20:43:56 | 1,064 | 3.623978 | 4.183683 | 4.297757 | 0.559705 | 0.114074 | 0.673779 | 0.673779 | -84.870442 | 2.229263 | 2.892093 | 2.434526 | -84.974022 | 0.017708 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.959991619357917, 8.4571560191e-05, -0.0041287642135748], [-5.646387481e-07, 6.082134920575785, -0.2576664255097754], [0.0051609023762777, -0.0340736903004359, 6.516969823786811]], "pbc": [true, true, true], "a": 3.959... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9606253220824232, 5.424051156075231e-05, -0.0041302135436492105], [-4.6802139381661964e-05, 6.082058626393914, -0.25742473652331005], [0.005160612137105495, -0.033773112622730396, 6.517942838260667]], "pbc": [true, tr... | 2.518627 | 2.892093 | [
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0.14716... | 6 | 6 | 0.72361 | 1.833778 | 0.710392 | 1.907343 | mattergen | mattergen_base |
mtgn_563144_Te1W2S8 | Te1 W2 S8 | Te1 W2 S8 | P1 | 1 | 0.014335 | 2025-10-30 20:58:53 | 1,064 | 3.749702 | 4.186545 | 3.676077 | 0.436843 | 0.510467 | 0.073624 | 0.510467 | -65.005115 | 0.538203 | 0.690331 | 0.503036 | -65.023933 | 0.058653 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.819577461678584, -0.0600569480921265, -1.4251301600010848], [-1.9856268040754161, 6.308478118203854, -3.0946769092808037], [0.07003825839985, 0.002800930180348, 7.671953536829892]], "pbc": [true, true, true], "a": 5.9... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.819577461678584, -0.06005694809212651, -1.4251301600010848], [-1.9856268040754161, 6.308478118203854, -3.0946769092808037], [0.07003825839985005, 0.0028009301803480005, 7.671953536829892]], "pbc": [true, true, true], ... | 0.57719 | 0.690331 | [
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0.1023... | 6 | 6 | 1.004153 | 0.193153 | 0.976243 | 0.19906 | mattergen | chemical_system_energy_above_hull |
mtgn_3365386_Nb3Te1Br7 | Nb3 Te1 Br7 | Nb6 Te2 Br14 | Cm | 8 | 0.001299 | 2025-10-30 20:55:29 | 1,064 | 2.980376 | 2.848184 | 2.646974 | 0.132192 | 0.20121 | 0.333402 | 0.333402 | -54.494089 | 0.278102 | 0.278125 | 0.131036 | -54.410057 | 0.010482 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.1164301805630545, -0.0127305686070705, -1.8098567889446995], [-0.9314623703748677, 6.46880738820337, -3.1676169768589904], [-0.0225171084416867, 0.0635248056122132, 8.471327741397259]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.1164301805630545, -0.012730568607070485, -1.8098567889446995], [-0.9314623703748677, 6.46880738820337, -3.1676169768589904], [-0.022517108441686733, 0.06352480561221317, 8.471327741397259]], "pbc": [true, true, true],... | 0.229088 | 0.278125 | [
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0.074325... | 6 | 6 | 0.768619 | 0.266618 | 0.757118 | 0.266511 | mattergen | mattergen_base |
mtgn_678097_Pb2N2 | Pb2 N2 | Pb4 N4 | Cm | 8 | 0.013071 | 2025-11-05 13:49:53 | 1,064 | 5.236635 | 5.22501 | 3.011673 | 0.011625 | 2.213337 | 2.224963 | 2.224963 | -23.503915 | 0.876842 | 0.779185 | 0.134062 | -23.829536 | 0.013304 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.479300687083005, 0.0149956118649912, 0.021480498769208], [1.6762720215464137, 3.0480980768440533, 0.0266804656156321], [0.0955828020792148, 0.0505980771042976, 12.684599586545593]], "pbc": [true, true, true], "a": 3.4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.479300687083005, 0.014995611864991164, 0.02148049876920804], [1.6762720215464137, 3.0480980768440533, 0.02668046561563212], [0.09558280207921484, 0.050598077104297624, 12.684599586545593]], "pbc": [true, true, true], ... | 0.596696 | 0.876842 | [
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mtgn_3047668_Te7Mo2W2F1 | Te7 Mo2 W2 F1 | Te7 Mo2 W2 F1 | P3m1 | 156 | null | 2025-11-05 14:32:12 | 1,064 | 4.152257 | 4.149397 | 3.816334 | 0.00286 | 0.333063 | 0.335923 | 0.335923 | -72.763617 | 1.334443 | 1.336037 | 0.583872 | -66.537491 | 0.013701 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5465638801095003, -0.0009048949234739, 0.0010174786869147], [-1.77305306456693, 3.070078447394112, 0.0026392582529944], [0.0069134683983318, 0.0241548236243078, 27.95740231850808]], "pbc": [true, true, true], "a": 3.5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.5465638801095003, -0.0009048949234738808, 0.0010174786869147142], [-1.77305306456693, 3.070078447394112, 0.0026392582529943943], [0.006913468398331793, 0.024154823624307833, 27.95740231850808]], "pbc": [true, true, tr... | 1.084784 | 1.336037 | [
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0.171237... | 6 | 6 | 0.990308 | 0.430036 | 0.878748 | 0.411012 | mattergen | mattergen_base |
mtgn_1042360_Te5As2 | Te5 As2 | Te10 As4 | C2/m | 12 | 0.002751 | 2025-11-05 13:37:54 | 1,064 | 2.085182 | 1.990993 | 2.541759 | 0.094189 | 0.550766 | 0.456577 | 0.550766 | -24.411021 | 6.425962 | 6.266271 | 5.948146 | -24.771461 | 0.065401 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.102587483231852, -0.0033139965333436, 0.6972213844736268], [1.9950499433943953, 3.584828786763015, 0.6972376694535907], [-0.312899394301677, -0.1839325912933499, 14.233512809154016]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.102587483231852, -0.0033139965333435677, 0.6972213844736268], [1.9950499433943953, 3.584828786763015, 0.6972376694535907], [-0.312899394301677, -0.1839325912933499, 14.233512809154016]], "pbc": [true, true, true], "a"... | 6.213459 | 6.425962 | [
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0.09272492... | 1 | 1 | 3.030776 | 1.972879 | 3.366442 | 1.958141 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mp-7670 | K4 Se6 | K8 Se12 | Cmc2_1 | 36 | null | 2025-11-03 15:26:18 | 1,064 | 2.721983 | 3.137701 | 2.585013 | 0.415717 | 0.552688 | 0.13697 | 0.552688 | -33.230091 | 0.734979 | 1.116901 | 0.576883 | null | null | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.51079245, -0.04535386, 0.0], [-1.9542859300000002, 6.21073584, 0.0], [0.0, 0.0, 7.6902294]], "pbc": [true, true, true], "a": 6.510950414462846, "b": 6.510950250958493, "c": 7.6902294, "alpha": 90.0, "beta": 90.0, "gam... | null | 0.809587 | 1.116901 | null | [
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0.01716... | null | 1 | null | null | 1.907612 | 0.157894 | other | null |
mtgn_3428542_Na3Si1Te4 | Na3 Si1 Te4 | Na6 Si2 Te8 | I-43m | 217 | 0.005205 | 2025-10-30 20:50:47 | 1,064 | 2.40168 | 2.399658 | 2.400783 | 0.002022 | 0.001126 | 0.000897 | 0.002022 | -26.284594 | 0.384793 | 0.38543 | 0.384916 | -26.214565 | 0.001283 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.417887520489508, 0.0220027390846822, -2.2834757859815387], [-3.236029397435498, 5.540629799112438, -2.274352312561182], [0.012088219045248, 0.0155018591772225, 6.808060071638927]], "pbc": [true, true, true], "a": 6.81... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[6.417887520489508, 0.022002739084682237, -2.2834757859815387], [-3.236029397435498, 5.540629799112438, -2.274352312561182], [0.012088219045248046, 0.015501859177222486, 6.808060071638927]], "pbc": [true, true, true], "a... | 0.385046 | 0.38543 | [
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0.017... | 1 | 1 | 0.24108 | 0.211565 | 0.239557 | 0.21163 | mattergen | mattergen_base |
mtgn_2938667_Li1Ti3N4 | Li1 Ti3 N4 | Li2 Ti6 N8 | Cmmm | 65 | 0.00168 | 2025-10-30 20:44:15 | 1,064 | 3.893788 | 3.621109 | 3.874661 | 0.27268 | 0.253552 | 0.019128 | 0.27268 | -70.086611 | 0.574967 | 0.52118 | 0.587277 | -70.64164 | 0.001263 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.995653093153259, -5.95891020985e-05, -0.0031066436706425], [-0.0016858034739444, 4.877045772776917, -1.6517155245918589], [0.0053279423691185, 0.000518272078777, 5.148976798171212]], "pbc": [true, true, true], "a": 2.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[2.995653093153259, -5.958910209852787e-05, -0.003106643670642517], [-0.0016858034739444256, 4.877045772776917, -1.6517155245918589], [0.0053279423691185305, 0.0005182720787770269, 5.148976798171212]], "pbc": [true, true... | 0.561141 | 0.587277 | [
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0.01453957850... | 6 | 6 | 0.874682 | 0.668601 | 0.876302 | 0.668036 | mattergen | mattergen_base |
mtgn_3548997_Bi2N2 | Bi2 N2 | Bi4 N4 | Cm | 8 | 0.011199 | 2025-11-05 14:05:45 | 1,064 | 2.835382 | 2.859713 | 2.280225 | 0.024331 | 0.579488 | 0.555158 | 0.579488 | -24.168307 | 0.4073 | 0.397942 | 0.046092 | -24.138649 | 0.00176 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.364124689478869, 0.0069460375612028, 0.0462806373681019], [2.184039025772715, 3.759352330492255, 0.0752530473812953], [0.001676054808172, 0.0440011112052742, 11.388871724117099]], "pbc": [true, true, true], "a": 4.364... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.364124689478869, 0.006946037561202765, 0.046280637368101916], [2.184039025772715, 3.759352330492255, 0.07525304738129533], [0.0016760548081719824, 0.04400111120527417, 11.388871724117099]], "pbc": [true, true, true], ... | 0.283778 | 0.4073 | [
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0.0128... | 6 | 6 | 0.722522 | 0.340204 | 0.718647 | 0.342418 | mattergen | mattergen_base |
mtgn_1033142_Te4Pt2Cl2 | Te4 Pt2 Cl2 | Te4 Pt2 Cl2 | P6_3/mmc | 194 | 0.001195 | 2025-11-05 14:12:56 | 1,064 | 3.834932 | 3.837793 | 3.874505 | 0.002861 | 0.036711 | 0.039572 | 0.039572 | -31.956514 | 2.5317 | 2.52253 | 1.528982 | -31.995281 | 0.00543 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.092687675728955, 0.0015535244581098, -0.0018991608381712], [-2.0482009252899402, 3.5436801115993743, -0.0006055028188702], [0.0093319194455774, 0.0063969757544272, 14.083604202858284]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.092687675728955, 0.001553524458109753, -0.0018991608381712286], [-2.0482009252899402, 3.5436801115993743, -0.0006055028188701904], [0.009331919445577368, 0.0063969757544271675, 14.083604202858284]], "pbc": [true, true... | 2.194404 | 2.5317 | [
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0.13779... | 6 | 6 | 3.088494 | 0.949899 | 2.984364 | 0.942427 | mattergen | mattergen_base finetuned on Lusya's data (760 materials) |
mtgn_577075_Te4Mo2 | Te4 Mo2 | Te4 Mo2 | P-6m2 | 187 | -0.000044 | 2025-11-05 13:29:15 | 1,064 | 4.630046 | 4.630546 | 3.277104 | 0.000501 | 1.353442 | 1.352942 | 1.353442 | -36.081683 | 0.590782 | 0.590643 | 0.031796 | -35.907913 | 0.00168 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.557772269130859, 0.0041402869151043, -0.0002991096774221], [-1.7823138783851507, 3.0792859385806026, 0.0022228422947697], [0.0119660040864374, 0.0016781637076702, 15.792894576527562]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.557772269130859, 0.004140286915104291, -0.00029910967742208494], [-1.7823138783851507, 3.0792859385806026, 0.0022228422947696944], [0.01196600408643743, 0.0016781637076702409, 15.792894576527562]], "pbc": [true, true,... | 0.404407 | 0.590782 | [
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0.1936276... | 6 | 6 | 1.864123 | 0.339724 | 1.863963 | 0.335402 | mattergen | mattergen_base finetuned on dn (NOEMD), k_1065 and k_1500 (JARVIS) |
mtgn_2935294_Te4Pt2I2 | Te4 Pt2 I2 | Te4 Pt2 I2 | P6_3/mmc | 194 | -0.000047 | 2025-11-05 13:56:23 | 1,064 | 3.914394 | 3.90683 | 3.610456 | 0.007564 | 0.296374 | 0.303939 | 0.303939 | -30.283929 | 3.104107 | 3.130275 | 3.136876 | -30.343233 | 0.003443 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.110818971805247, -0.0013815613732238, 0.0008089415878889], [-2.054670288467096, 3.561304410984275, -0.0009128215820809], [-0.0009788879986312, -0.0005064152987126, 15.532266810889771]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.110818971805247, -0.0013815613732237964, 0.0008089415878888848], [-2.054670288467096, 3.561304410984275, -0.0009128215820808861], [-0.0009788879986311805, -0.000506415298712599, 15.532266810889771]], "pbc": [true, tru... | 3.123753 | 3.136876 | [
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0.16367507553... | 6 | 6 | 3.024623 | 1.539955 | 2.988681 | 1.518732 | mattergen | mattergen_base |
mtgn_1279496_Tl2N2 | Tl2 N2 | Tl8 N8 | Fmm2 | 42 | 0.015102 | 2025-11-05 14:05:38 | 1,064 | 0.809932 | 1.156285 | 2.497918 | 0.346353 | 1.341634 | 1.687986 | 1.687986 | -20.715539 | 1.021073 | 0.587788 | 0.629044 | -21.101089 | 0.010607 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.376596790192625, -0.3922657885321533, -0.3147316472370849], [-1.1330381212447147, 3.2027850271092917, -0.3266355501242743], [0.2963821551253894, 0.3960593962092411, 12.974797969820084]], "pbc": [true, true, true], "a"... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.376596790192625, -0.3922657885321533, -0.3147316472370849], [-1.1330381212447147, 3.2027850271092917, -0.3266355501242743], [0.2963821551253894, 0.3960593962092411, 12.974797969820084]], "pbc": [true, true, true], "a"... | 0.745968 | 1.021073 | [
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-0.0... | 6 | 6 | 0.361988 | 0.453086 | 0.362311 | 0.456812 | mattergen | mattergen_base |
mtgn_3342103_Sb2N4 | Sb2 N4 | Sb4 N8 | C2/m | 12 | 0.007088 | 2025-11-05 13:45:14 | 1,064 | 1.446865 | 2.743634 | 2.213698 | 1.29677 | 0.529936 | 0.766833 | 1.29677 | -41.1701 | 0.004216 | 0.041587 | 0.025658 | -41.23822 | 0.000786 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2173161778259143, -0.0090494587731355, -0.3758905478684296], [-0.0223553980862315, 4.177690054142044, -0.281627765513066], [0.111420712447314, 0.104825066697745, 14.733593388533682]], "pbc": [true, true, true], "a": 3... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2173161778259143, -0.009049458773135488, -0.37589054786842957], [-0.02235539808623149, 4.177690054142044, -0.28162776551306595], [0.111420712447314, 0.10482506669774495, 14.733593388533682]], "pbc": [true, true, true]... | 0.023821 | 0.041587 | [
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0.0128098... | 6 | 6 | 0.545452 | 0.157259 | 0.548067 | 0.157759 | mattergen | mattergen_base |
mtgn_677328_Hg1N2 | Hg1 N2 | Hg2 N4 | Cmmm | 65 | 0.009769 | 2025-11-05 13:33:03 | 1,064 | 1.950181 | 1.933905 | 1.607671 | 0.016277 | 0.326234 | 0.342511 | 0.342511 | -16.733977 | 0.014409 | 0.013703 | 0.002301 | -16.849251 | 0.000106 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6715000785045535, -0.2808449220527646, -0.0345411656035959], [-1.5118896488039033, 3.356411867092531, 0.065858076930954], [0.0192180273287815, -0.0489372989789915, 10.143034187440746]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.6715000785045535, -0.28084492205276457, -0.03454116560359589], [-1.5118896488039033, 3.356411867092531, 0.06585807693095401], [0.019218027328781532, -0.04893729897899149, 10.143034187440746]], "pbc": [true, true, true... | 0.010138 | 0.014409 | [
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0.0074880710... | 6 | 6 | 0.311521 | -0.188953 | 0.311564 | -0.188912 | mattergen | mattergen_base |
mtgn_727798_Na1Hf2N3 | Na1 Hf2 N3 | Na1 Hf2 N3 | P-3m1 | 164 | -0.008605 | 2025-11-05 14:14:19 | 1,064 | 3.092088 | 3.092266 | 2.57047 | 0.000178 | 0.521796 | 0.521618 | 0.521796 | -55.163438 | 0.020261 | 0.020293 | 0.010815 | -54.948761 | 0.002659 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2533056626279597, -0.0011394207693541, -0.0026487496053435], [-1.625805168161204, 2.8179107514668127, 0.0012741091210716], [0.0090413687519538, -0.0008554790616015, 8.40258527419362]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.2533056626279597, -0.0011394207693540713, -0.0026487496053434695], [-1.625805168161204, 2.8179107514668127, 0.001274109121071598], [0.009041368751953814, -0.0008554790616014524, 8.40258527419362]], "pbc": [true, true,... | 0.017123 | 0.020293 | [
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0.045... | 0 | 0 | 0.235062 | 1.036208 | 0.23432 | 1.032184 | mattergen | mattergen_base finetuned on dn and k_1064 (NOEMD) |
mtgn_3353507_Pb1N4 | Pb1 N4 | Pb2 N8 | Cm | 8 | 0.021262 | 2025-11-05 13:33:25 | 1,064 | 1.979587 | 1.974694 | 1.961751 | 0.004893 | 0.012943 | 0.017835 | 0.017835 | -36.232515 | 0.089236 | 0.087836 | 0.179075 | -36.448944 | 0.007048 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3929072214500158, -0.0032576874443612, 0.4697013601047455], [1.6604953770567716, 2.9582959647442677, 0.4780707258632071], [-0.2135885156924253, -0.1401202081790098, 14.98833172678682]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3929072214500158, -0.003257687444361159, 0.4697013601047455], [1.6604953770567716, 2.9582959647442677, 0.4780707258632071], [-0.21358851569242532, -0.14012020817900978, 14.98833172678682]], "pbc": [true, true, true], ... | 0.118716 | 0.179075 | [
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-0.01... | 6 | 6 | 0.429699 | 0.129227 | 0.429763 | 0.128235 | mattergen | mattergen_base |
mtgn_2884861_Hf2Br2N2 | Hf2 Br2 N2 | Hf2 Br2 N2 | P2_1/m | 11 | 0.00016 | 2025-11-05 14:15:45 | 1,064 | 2.33049 | 2.516601 | 2.12916 | 0.186111 | 0.387442 | 0.201331 | 0.387442 | -50.143091 | 0.009268 | 0.01351 | 0.004532 | -50.12027 | 0.006348 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.9684806545545004, -0.0033047676409073, -1.099810880071116], [0.0048580828649762, 3.5823646599054824, 0.0067134848062337], [-2.7619049927827777, -0.0278278170658381, 10.78364629449898]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.969408721976896, -0.0033029844549488014, -1.1011851080778525], [0.004864055482823561, 3.5817815367161345, 0.0067352690179620645], [-2.764704451061589, -0.02776920922515607, 10.789349713903205]], "pbc": [true, true, tr... | 0.009104 | 0.01351 | [
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0.017449... | 0 | 0 | 0.189754 | 0.008692 | 0.19013 | 0.008944 | mattergen | mattergen_base |
mtgn_3406274_N2Cl4 | N2 Cl4 | N2 Cl4 | P1 | 1 | 0.002188 | 2025-11-05 13:37:56 | 1,064 | 1.448 | 1.407623 | 1.481556 | 0.040377 | 0.073932 | 0.033556 | 0.073932 | -23.933072 | 0.002003 | 0.001954 | 0.002666 | -23.942135 | 0.041136 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.635069785752385, 0.0207282890554182, 1.1301129023745513], [0.2639851437195578, 4.502537967533414, 1.064822232710609], [-0.2639998222491888, 0.0478596420481814, 13.225095705214676]], "pbc": [true, true, true], "a": 4.7... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.635069785752385, 0.020728289055418236, 1.1301129023745513], [0.26398514371955784, 4.502537967533414, 1.064822232710609], [-0.26399982224918883, 0.04785964204818142, 13.225095705214676]], "pbc": [true, true, true], "a"... | 0.002208 | 0.002666 | [
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-0.076285... | 6 | 6 | 0.226505 | 0.025458 | 0.22808 | 0.032013 | mattergen | mattergen_base |
mtgn_3059930_Pd1N4 | Pd1 N4 | Pd1 N4 | P6/mmm | 191 | 0.029907 | 2025-11-05 14:12:38 | 1,064 | 0.956861 | 0.955725 | 2.827916 | 0.001136 | 1.872191 | 1.871055 | 1.872191 | -37.554759 | 3.057758 | 3.063904 | 0.024682 | -37.726234 | 0.002442 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3172466131842713, -0.0067786289635949, 0.0009894860409309], [-1.6538359571357126, 2.8746444625405583, 0.003964311687558], [-0.0012247521523743, 0.0001026707575361, 9.463346937386785]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.3172466131842713, -0.006778628963594914, 0.0009894860409308504], [-1.6538359571357126, 2.8746444625405583, 0.0039643116875580425], [-0.0012247521523743477, 0.00010267075753613813, 9.463346937386785]], "pbc": [true, tr... | 2.048782 | 3.063904 | [
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0.01623522... | 6 | 6 | 0.583011 | 0.099915 | 0.589471 | 0.101212 | mattergen | mattergen_base |
mtgn_3494840_Sb2H4 | Sb2 H4 | Sb4 H8 | C2/m | 12 | 0.004274 | 2025-11-05 14:59:04 | 1,064 | 3.68032 | 3.716899 | 2.280016 | 0.036579 | 1.436884 | 1.400304 | 1.436884 | -21.648938 | 0.147161 | 0.150139 | 0.023925 | -21.632011 | 0.000615 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.05623207406222, 0.0128271484765238, -0.8243307414939619], [-2.118854568521768, 3.551498343924562, -0.0116330238037846], [0.0590916208351679, 0.0278531255128081, 10.427441385656994]], "pbc": [true, true, true], "a": 4.... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.05623207406222, 0.012827148476523801, -0.8243307414939619], [-2.118854568521768, 3.551498343924562, -0.011633023803784566], [0.05909162083516791, 0.027853125512808063, 10.427441385656994]], "pbc": [true, true, true], ... | 0.107075 | 0.150139 | [
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-0.... | 6 | 6 | 0.226237 | 0.180366 | 0.226875 | 0.181227 | mattergen | mattergen_base |
mtgn_3698757_Cs2Ge2Pt2 | Cs2 Ge2 Pt2 | Cs2 Ge2 Pt2 | P4/nmm | 129 | -0.007667 | 2025-11-05 15:42:30 | 1,064 | 2.710311 | 2.711924 | 2.427388 | 0.001613 | 0.284536 | 0.282922 | 0.284536 | -25.285696 | 0.634337 | 0.635398 | 1.205534 | -25.647505 | 0.013944 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.402342017692325, -0.0086198452653574, -0.005564130426197], [-0.0682517414306062, 4.401891779614498, -0.0230408453528002], [0.0168299071468966, 0.022789947197665, 11.899755329552155]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.402342017692325, -0.008619845265357386, -0.005564130426197018], [-0.06825174143060624, 4.401891779614498, -0.02304084535280017], [0.016829907146896608, 0.02278994719766498, 11.899755329552155]], "pbc": [true, true, tr... | 0.82509 | 1.205534 | [
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-0.... | 6 | 6 | 0.485162 | 1.172968 | 0.488534 | 1.181449 | mattergen | mattergen_base |
mtgn_3371178_Cs2Te2H6 | Cs2 Te2 H6 | Cs2 Te2 H6 | P1 | 1 | 0.002423 | 2025-11-05 15:59:33 | 1,064 | 2.107818 | 2.100798 | 2.309939 | 0.00702 | 0.209141 | 0.202121 | 0.209141 | -31.23568 | 0.036009 | 0.040651 | 0.077578 | -31.65852 | 0.117165 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.600703821396337, 0.0368469670991349, -0.2168048055778349], [0.0434450608239939, 6.197673257233146, -1.1671529452521296], [-0.2902599797772028, 0.3883981104832784, 7.569532366006602]], "pbc": [true, true, true], "a": 5... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[5.600703821396337, 0.036846967099134854, -0.21680480557783488], [0.043445060823993874, 6.197673257233146, -1.1671529452521296], [-0.2902599797772028, 0.3883981104832784, 7.569532366006602]], "pbc": [true, true, true], "... | 0.051413 | 0.077578 | [
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-0.0... | 6 | 6 | 0.566038 | 0.178774 | 0.614444 | 0.186356 | mattergen | mattergen_base |
mtgn_1298952_Tl2H4 | Tl2 H4 | Tl2 H4 | P1 | 1 | 0.005805 | 2025-11-05 15:09:28 | 1,064 | 1.164638 | 2.29432 | 2.257702 | 1.129682 | 0.036618 | 1.093064 | 1.129682 | -17.673778 | 2.225799 | 0.937925 | 0.473623 | -18.067003 | 0.023549 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.375344289085818, -0.0263876845964429, 0.1081446870286757], [-1.550342574758626, 3.0131811601344167, -0.0931930371218927], [0.1449896402034614, -0.3017270368398104, 13.257982511160392]], "pbc": [true, true, true], "a":... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.375344289085818, -0.026387684596442872, 0.10814468702867573], [-1.550342574758626, 3.0131811601344167, -0.09319303712189268], [0.1449896402034614, -0.3017270368398104, 13.257982511160392]], "pbc": [true, true, true], ... | 1.212449 | 2.225799 | [
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-0.... | 6 | 6 | 0.266803 | 0.608542 | 0.266395 | 0.610946 | mattergen | mattergen_base |
mtgn_3650011_Pb1Br4 | Pb1 Br4 | Pb2 Br8 | Cm | 8 | 0.007646 | 2025-11-05 14:43:14 | 1,064 | 0.39285 | 0.59069 | 1.825135 | 0.19784 | 1.234445 | 1.432286 | 1.432286 | -12.785636 | 3.171188 | 5.992313 | 0.014793 | -12.978708 | 0.00938 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.669655145179606, 0.0321522052688952, -0.3107278931544237], [-2.2132734484143484, 4.12609249310882, 0.2434843069613883], [-0.0901560237067975, 0.1550611405290908, 11.939575006183484]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.669655145179606, 0.03215220526889522, -0.3107278931544237], [-2.2132734484143484, 4.12609249310882, 0.24348430696138826], [-0.09015602370679753, 0.1550611405290908, 11.939575006183484]], "pbc": [true, true, true], "a"... | 3.059431 | 5.992313 | [
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-0.00750512... | 6 | 6 | 0.319832 | -0.083066 | 0.303548 | -0.085632 | mattergen | mattergen_base |
mtgn_3438240_Na3H7Pd2 | Na3 H7 Pd2 | Na6 H14 Pd4 | I4/mmm | 139 | 0.000623 | 2025-11-05 15:56:38 | 1,064 | 2.513197 | 2.499186 | 4.481184 | 0.014011 | 1.981998 | 1.967987 | 1.981998 | -40.913491 | 1.256447 | 1.257549 | 1.487821 | -40.901733 | 0.009655 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.595681211649292, 0.0002347898267081, -0.6967223090447033], [-0.1347556234419562, 3.5937876280427963, -0.6942834143416529], [0.0227025328164265, 0.0180147444184107, 9.752467582840165]], "pbc": [true, true, true], "a": ... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[3.595681211649292, 0.00023478982670814804, -0.6967223090447033], [-0.13475562344195624, 3.5937876280427963, -0.6942834143416529], [0.022702532816426542, 0.018014744418410698, 9.752467582840165]], "pbc": [true, true, tru... | 1.333939 | 1.487821 | [
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-0.06033... | 6 | 6 | 0.041164 | 0.490317 | 0.039291 | 0.480229 | mattergen | mattergen_base |
mtgn_2846658_Na2Cl8 | Na2 Cl8 | Na2 Cl8 | P-1 | 2 | 0.001745 | 2025-11-05 15:59:24 | 1,064 | 1.657385 | 1.64573 | 2.153543 | 0.011654 | 0.507813 | 0.496159 | 0.507813 | -24.299496 | 0.004857 | 0.005286 | 0.015765 | -24.358301 | 0.081216 | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.640803017623356, 0.124558302829357, -0.5501130654145374], [2.207347256576165, 4.140570853409957, -0.8030670682410026], [-1.8607134961040426, -0.4154361844965816, 19.352257244523752]], "pbc": [true, true, true], "a": 4... | {"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0.0, "lattice": {"matrix": [[4.640803017623356, 0.12455830282935695, -0.5501130654145374], [2.207347256576165, 4.140570853409957, -0.8030670682410026], [-1.8607134961040426, -0.4154361844965816, 19.352257244523752]], "pbc": [true, true, true], "a":... | 0.008636 | 0.015765 | [
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-... | 6 | 6 | 0.426228 | 0.071879 | 0.36798 | 0.073515 | mattergen | mattergen_base |
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