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{
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{
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"structure_string": "Cu6 B12 H4 O26\n1.0\n0.000000 8.154762 8.348937\n2.845228 0.000000 8.348937\n2.845228 8.154762 0.000000\nCu B H O\n6 12 4 26\ndirect\n0.989162 0.510838 0.510838 Cu\n0.739162 0.260838 0.260838 Cu\n0.459940 0.381914 0.861866 Cu\n0.296280 0.861866 0.381914 Cu\n0.388134 0.953720 0.790060 Cu\n0.868086 0.790060 0.953720 Cu\n0.995153 0.840614 0.540184 B\n0.624050 0.540184 0.840614 B\n0.709816 0.625950 0.254847 B\n0.409386 0.254847 0.625950 B\n0.878974 0.875030 0.365801 B\n0.880195 0.365801 0.875030 B\n0.884199 0.369805 0.371026 B\n0.374970 0.371026 0.369805 B\n0.345769 0.113607 0.487285 B\n0.053339 0.487285 0.113607 B\n0.762715 0.196661 0.904231 B\n0.136393 0.904231 0.196661 B\n0.331729 0.754575 0.713099 H\n0.200597 0.713099 0.754575 H\n0.536901 0.049403 0.918271 H\n0.495425 0.918271 0.049403 H\n0.168087 0.562778 0.415814 O\n0.853322 0.415814 0.562778 O\n0.834186 0.396678 0.081913 O\n0.687222 0.081913 0.396678 O\n0.135937 0.866343 0.368378 O\n0.629342 0.368378 0.866343 O\n0.881622 0.620658 0.114063 O\n0.383657 0.114063 0.620658 O\n0.880938 0.953710 0.783950 O\n0.381402 0.783950 0.953710 O\n0.466050 0.868598 0.369062 O\n0.296290 0.369062 0.868598 O\n0.783884 0.989793 0.596255 O\n0.630067 0.596255 0.989793 O\n0.653745 0.619933 0.466116 O\n0.260207 0.466116 0.619933 O\n0.361201 0.638799 0.638799 O\n0.611201 0.888799 0.888799 O\n0.066745 0.336779 0.665359 O\n0.931116 0.665359 0.336779 O\n0.584641 0.318884 0.183255 O\n0.913221 0.183255 0.318884 O\n0.480547 0.128035 0.277133 O\n0.114285 0.277133 0.128035 O\n0.972867 0.135715 0.769453 O\n0.121965 0.769453 0.135715 O\n",
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"formula_full": "Cu6 B12 H4 O26",
"formula_reduced": "Cu3B6H2O13",
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{
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"structure_string": "Li16 Fe8 S16\n1.0\n6.135989 0.000000 0.000000\n0.000000 8.868692 0.000000\n0.000000 8.235468 13.320368\nLi Fe S\n16 8 16\ndirect\n0.982832 0.648017 0.753330 Li\n0.441954 0.616361 0.837966 Li\n0.876190 0.853559 0.452096 Li\n0.969159 0.081300 0.187735 Li\n0.469159 0.918700 0.312265 Li\n0.376190 0.146441 0.047904 Li\n0.941954 0.383639 0.662034 Li\n0.482832 0.351983 0.746670 Li\n0.517168 0.648017 0.253330 Li\n0.058046 0.616361 0.337966 Li\n0.623810 0.853559 0.952096 Li\n0.530841 0.081300 0.687735 Li\n0.030841 0.918700 0.812265 Li\n0.123810 0.146441 0.547904 Li\n0.558046 0.383639 0.162034 Li\n0.017168 0.351983 0.246670 Li\n0.491494 0.871637 0.589895 Fe\n0.985383 0.371898 0.974873 Fe\n0.485383 0.628102 0.525127 Fe\n0.991494 0.128363 0.910105 Fe\n0.008506 0.871637 0.089895 Fe\n0.514617 0.371898 0.474873 Fe\n0.014617 0.628102 0.025127 Fe\n0.508506 0.128363 0.410105 Fe\n0.205336 0.359382 0.100195 S\n0.740353 0.127383 0.296023 S\n0.270151 0.882399 0.460134 S\n0.717387 0.626878 0.643681 S\n0.217387 0.373122 0.856319 S\n0.770151 0.117601 0.039866 S\n0.294664 0.359382 0.600195 S\n0.240353 0.872617 0.203977 S\n0.759647 0.127383 0.796023 S\n0.705336 0.640618 0.399805 S\n0.229849 0.882399 0.960134 S\n0.782613 0.626878 0.143681 S\n0.282613 0.373122 0.356319 S\n0.729849 0.117601 0.539866 S\n0.259647 0.872617 0.703977 S\n0.794664 0.640618 0.899805 S\n",
"nsites": 40,
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"volume": 724.8704040274209,
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"formula_full": "Li16 Fe8 S16",
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"updated_at": "2021-11-28T01:34:41.768000Z",
"spacegroup": 14
},
{
"id": "mp-1222011",
"created_at": "2022-09-04T14:39:06.498501Z",
"structure_string": "Mg1 Cd1 Te2\n1.0\n4.650659 0.000000 0.000000\n0.000000 4.650659 0.000000\n0.000000 0.000000 6.557249\nMg Cd Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.256620 Te\n0.500000 0.000000 0.743380 Te\n",
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"elements": [
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],
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"density": 4.58871856089592,
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"volume": 141.82430676213497,
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"formula_full": "Mg1 Cd1 Te2",
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},
{
"id": "mp-690674",
"created_at": "2022-09-04T14:39:12.521264Z",
"structure_string": "Nd4 As4 Se4\n1.0\n2.845992 -2.859459 0.000000\n2.845992 2.859459 0.000000\n0.000000 0.000000 18.137044\nNd As Se\n4 4 4\ndirect\n0.243992 0.243992 0.139576 Nd\n0.256008 0.256008 0.639576 Nd\n0.756008 0.756008 0.860424 Nd\n0.743992 0.743992 0.360424 Nd\n0.780495 0.219505 0.500000 As\n0.719505 0.280495 0.000000 As\n0.219505 0.780495 0.500000 As\n0.280495 0.719505 0.000000 As\n0.246064 0.246064 0.312671 Se\n0.253936 0.253936 0.812671 Se\n0.753936 0.753936 0.687329 Se\n0.746064 0.746064 0.187329 Se\n",
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"density": 6.707974371255297,
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"volume": 295.19843522168446,
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"formula_full": "Nd4 As4 Se4",
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"spacegroup": 64
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{
"id": "mp-1111847",
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"structure_string": "Cs2 Li1 Mo1 Br6\n1.0\n0.000000 5.466945 5.466945\n5.466945 0.000000 5.466945\n5.466945 5.466945 0.000000\nCs Li Mo Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mo\n0.759398 0.240602 0.240602 Br\n0.240602 0.240602 0.759398 Br\n0.240602 0.759398 0.759398 Br\n0.240602 0.759398 0.240602 Br\n0.759398 0.240602 0.759398 Br\n0.759398 0.759398 0.240602 Br\n",
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],
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{
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"structure_string": "Li2 Ca2 Fe2 F12\n1.0\n-2.612988 -4.525828 0.000000\n-2.612988 4.525828 0.000000\n0.000000 0.000000 -9.928048\nLi Ca Fe F\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.750000 Fe\n0.333333 0.666667 0.250000 Fe\n0.984417 0.345615 0.860476 F\n0.015583 0.654385 0.139524 F\n0.361198 0.015583 0.860476 F\n0.361198 0.345615 0.639524 F\n0.638802 0.984417 0.139524 F\n0.638802 0.654385 0.360476 F\n0.654385 0.638802 0.860476 F\n0.654385 0.015583 0.639524 F\n0.345615 0.361198 0.139524 F\n0.345615 0.984417 0.360476 F\n0.984417 0.638802 0.639524 F\n0.015583 0.361198 0.360476 F\n",
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{
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"structure_string": "Li24 Bi8 P16 O64\n1.0\n5.388434 0.000000 0.000000\n0.000000 12.980453 0.000000\n0.000000 6.354018 18.325059\nLi Bi P O\n24 8 16 64\ndirect\n0.841458 0.685028 0.946722 Li\n0.329938 0.802088 0.870243 Li\n0.710816 0.939558 0.802562 Li\n0.658542 0.185028 0.946722 Li\n0.170062 0.302088 0.870243 Li\n0.789184 0.439558 0.802562 Li\n0.183589 0.744480 0.691890 Li\n0.814448 0.682463 0.621459 Li\n0.316411 0.244480 0.691890 Li\n0.334732 0.624916 0.561983 Li\n0.685552 0.182463 0.621459 Li\n0.834732 0.875084 0.438017 Li\n0.165268 0.124916 0.561983 Li\n0.314448 0.817537 0.378541 Li\n0.665268 0.375084 0.438017 Li\n0.683589 0.755520 0.308110 Li\n0.185552 0.317537 0.378541 Li\n0.816411 0.255520 0.308110 Li\n0.210816 0.560442 0.197438 Li\n0.829938 0.697912 0.129757 Li\n0.341458 0.814972 0.053278 Li\n0.289184 0.060442 0.197438 Li\n0.670062 0.197912 0.129757 Li\n0.158542 0.314972 0.053278 Li\n0.322762 0.539572 0.882985 Bi\n0.177238 0.039572 0.882985 Bi\n0.680741 0.920060 0.617873 Bi\n0.819259 0.420060 0.617873 Bi\n0.180741 0.579940 0.382127 Bi\n0.319259 0.079940 0.382127 Bi\n0.822762 0.960428 0.117015 Bi\n0.677238 0.460428 0.117015 Bi\n0.723547 0.909442 0.964712 P\n0.776453 0.409442 0.964712 P\n0.798150 0.701820 0.788986 P\n0.701850 0.201820 0.788986 P\n0.294944 0.485384 0.712202 P\n0.228100 0.876364 0.532605 P\n0.205056 0.985384 0.712202 P\n0.271900 0.376364 0.532605 P\n0.728100 0.623636 0.467395 P\n0.794944 0.014616 0.287798 P\n0.771900 0.123636 0.467395 P\n0.705056 0.514616 0.287798 P\n0.298150 0.798180 0.211014 P\n0.201850 0.298180 0.211014 P\n0.223547 0.590558 0.035288 P\n0.276453 0.090558 0.035288 P\n0.471435 0.894219 0.929847 O\n0.935162 0.878231 0.920321 O\n0.219287 0.668476 0.954819 O\n0.734795 0.528109 0.963848 O\n0.288590 0.962421 0.793500 O\n0.667504 0.767437 0.831812 O\n0.028565 0.394219 0.929847 O\n0.564838 0.378231 0.920321 O\n0.280713 0.168476 0.954819 O\n0.085124 0.697030 0.802321 O\n0.765205 0.028109 0.963848 O\n0.687780 0.584529 0.811998 O\n0.916720 0.980186 0.707362 O\n0.320275 0.891184 0.688988 O\n0.211410 0.462421 0.793500 O\n0.832496 0.267437 0.831812 O\n0.768138 0.750540 0.703595 O\n0.414876 0.197030 0.802321 O\n0.812220 0.084529 0.811998 O\n0.583280 0.480186 0.707362 O\n0.191698 0.596621 0.662671 O\n0.179725 0.391184 0.688988 O\n0.990058 0.821534 0.574370 O\n0.451938 0.803315 0.570315 O\n0.731862 0.250540 0.703595 O\n0.266156 0.992968 0.535182 O\n0.702742 0.618797 0.548434 O\n0.308302 0.096621 0.662671 O\n0.202742 0.881203 0.451566 O\n0.509942 0.321534 0.574370 O\n0.048062 0.303315 0.570315 O\n0.233844 0.492968 0.535182 O\n0.766156 0.507032 0.464818 O\n0.951938 0.696685 0.429685 O\n0.490058 0.678466 0.425630 O\n0.797258 0.118797 0.548434 O\n0.691698 0.903379 0.337329 O\n0.297258 0.381203 0.451566 O\n0.733844 0.007032 0.464818 O\n0.268138 0.749460 0.296405 O\n0.548062 0.196685 0.429685 O\n0.009942 0.178466 0.425630 O\n0.820275 0.608816 0.311012 O\n0.808302 0.403379 0.337329 O\n0.416720 0.519814 0.292638 O\n0.187780 0.915471 0.188002 O\n0.585124 0.802970 0.197679 O\n0.231862 0.249460 0.296405 O\n0.167504 0.732563 0.168188 O\n0.788590 0.537579 0.206500 O\n0.679725 0.108816 0.311012 O\n0.083280 0.019814 0.292638 O\n0.312220 0.415471 0.188002 O\n0.234795 0.971891 0.036152 O\n0.914876 0.302970 0.197679 O\n0.719287 0.831524 0.045181 O\n0.435162 0.621769 0.079679 O\n0.971435 0.605781 0.070153 O\n0.332496 0.232563 0.168188 O\n0.711410 0.037579 0.206500 O\n0.265205 0.471891 0.036152 O\n0.780713 0.331524 0.045181 O\n0.064838 0.121769 0.079679 O\n0.528565 0.105781 0.070153 O\n",
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