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{
"id": "mp-36734",
"created_at": "2022-09-04T14:45:54.441424Z",
"structure_string": "Ce1 Th1 O4\n1.0\n3.920363 0.000000 0.000000\n0.000000 3.920363 0.000000\n0.000000 0.000000 5.542311\nCe Th O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Th\n0.000000 0.500000 0.746198 O\n0.500000 0.000000 0.253802 O\n0.000000 0.500000 0.253802 O\n0.500000 0.000000 0.746198 O\n",
"nsites": 6,
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"volume": 85.1811414544259,
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"formula_full": "Ce1 Th1 O4",
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{
"id": "mp-755568",
"created_at": "2022-09-04T14:45:54.450457Z",
"structure_string": "Ga2 Bi2 O6\n1.0\n4.901978 -2.792481 0.000000\n4.901978 2.792481 0.000000\n3.311201 0.000000 4.567635\nGa Bi O\n2 2 6\ndirect\n0.489056 0.489056 0.489056 Ga\n0.989056 0.989056 0.989056 Ga\n0.213569 0.213569 0.213569 Bi\n0.713569 0.713569 0.713569 Bi\n0.273891 0.817614 0.678767 O\n0.817614 0.678767 0.273891 O\n0.678767 0.273891 0.817614 O\n0.317614 0.773891 0.178767 O\n0.178767 0.317614 0.773891 O\n0.773891 0.178767 0.317614 O\n",
"nsites": 10,
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"volume": 125.04979164817883,
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"formula_full": "Ga2 Bi2 O6",
"formula_reduced": "GaBiO3",
"formula_anonymous": "ABC3",
"energy": -62.66792588,
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"updated_at": "2021-11-28T01:37:14.919000Z",
"spacegroup": 161
},
{
"id": "mp-1215390",
"created_at": "2022-09-04T14:45:54.605672Z",
"structure_string": "Zr4 Br4 O1\n1.0\n19.634526 -1.806317 0.000000\n19.634526 1.806317 0.000000\n19.468350 0.000000 3.124216\nZr Br O\n4 4 1\ndirect\n0.896893 0.896893 0.896893 Zr\n0.395311 0.395311 0.395311 Zr\n0.603261 0.603261 0.603261 Zr\n0.104162 0.104162 0.104162 Zr\n0.301724 0.301724 0.301724 Br\n0.804411 0.804411 0.804411 Br\n0.198419 0.198419 0.198419 Br\n0.696399 0.696399 0.696399 Br\n0.431921 0.431921 0.431921 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Zr",
"Br",
"O"
],
"chemical_system": "Br-O-Zr",
"density": 5.249027719885068,
"density_atomic": 0.04061225186898063,
"volume": 221.60800216237553,
"volume_molar": 14.828384250713443,
"formula_full": "Zr4 Br4 O1",
"formula_reduced": "Zr4Br4O",
"formula_anonymous": "AB4C4",
"energy": -61.51966902,
"energy_per_atom": -6.83551878,
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"updated_at": "2021-11-28T01:37:11.630000Z",
"spacegroup": 160
},
{
"id": "mp-9673",
"created_at": "2022-09-04T14:45:39.872913Z",
"structure_string": "K4 Ni2 As4\n1.0\n3.321818 -7.034590 0.000000\n3.321818 7.034590 0.000000\n0.000000 0.000000 5.795652\nK Ni As\n4 2 4\ndirect\n0.207760 0.792240 0.750000 K\n0.792240 0.207760 0.250000 K\n0.589128 0.410872 0.750000 K\n0.410872 0.589128 0.250000 K\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.714464 0.916326 0.750000 As\n0.285536 0.083674 0.250000 As\n0.916326 0.714464 0.250000 As\n0.083674 0.285536 0.750000 As\n",
"nsites": 10,
"nelements": 3,
"elements": [
"K",
"Ni",
"As"
],
"chemical_system": "As-K-Ni",
"density": 3.515686604456365,
"density_atomic": 0.03691926782004883,
"volume": 270.86127625124647,
"volume_molar": 16.311647320182516,
"formula_full": "K4 Ni2 As4",
"formula_reduced": "K2NiAs2",
"formula_anonymous": "AB2C2",
"energy": -38.83542702,
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"updated_at": "2021-11-28T01:37:02.561000Z",
"spacegroup": 63
},
{
"id": "mp-1096197",
"created_at": "2022-09-04T14:45:59.071454Z",
"structure_string": "Ti2 Nb1 Mo1\n1.0\n-4.501337 7.174377 10.480420\n4.501337 -7.174377 10.480420\n4.501337 7.174377 -10.480420\nTi Nb Mo\n2 1 1\ndirect\n0.000000 0.251461 0.251461 Ti\n0.000000 0.748539 0.748539 Ti\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Mo\n",
"nsites": 4,
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"elements": [
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"Nb",
"Mo"
],
"chemical_system": "Mo-Nb-Ti",
"density": 0.3490516145832397,
"density_atomic": 0.0029545788873455822,
"volume": 1353.8308342796129,
"volume_molar": 203.82399623150155,
"formula_full": "Ti2 Nb1 Mo1",
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"formula_anonymous": "ABC2",
"energy": -20.79117674,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:16.364000Z",
"spacegroup": 71
},
{
"id": "mp-1181218",
"created_at": "2022-09-04T14:45:54.423932Z",
"structure_string": "Mn10 Si10 O30\n1.0\n5.967288 0.116734 -0.192400\n-0.307356 8.364295 -2.911852\n0.220296 -0.822079 13.059975\nMn Si O\n10 10 30\ndirect\n0.131776 0.200843 0.314875 Mn\n0.820345 0.376334 0.143161 Mn\n0.179655 0.623666 0.856839 Mn\n0.213284 0.447684 0.582140 Mn\n0.349176 0.241985 0.726188 Mn\n0.786716 0.552316 0.417860 Mn\n0.650824 0.758015 0.273812 Mn\n0.000000 0.000000 0.000000 Mn\n0.868224 0.799157 0.685125 Mn\n0.500000 0.000000 0.000000 Mn\n0.781867 0.689045 0.034416 Si\n0.576118 0.035201 0.189657 Si\n0.638691 0.210997 0.434884 Si\n0.361309 0.789003 0.565116 Si\n0.864880 0.169211 0.637380 Si\n0.218133 0.310955 0.965584 Si\n0.680807 0.511263 0.779444 Si\n0.135120 0.830789 0.362620 Si\n0.319193 0.488737 0.220556 Si\n0.423882 0.964799 0.810343 Si\n0.761835 0.123993 0.138395 O\n0.668718 0.915335 0.844542 O\n0.402925 0.160919 0.900073 O\n0.091890 0.983384 0.330845 O\n0.096502 0.257435 0.624247 O\n0.290973 0.692438 0.260706 O\n0.191802 0.398527 0.878774 O\n0.106844 0.406656 0.256688 O\n0.331282 0.084665 0.155458 O\n0.003641 0.770877 0.005099 O\n0.398637 0.299546 0.444506 O\n0.652012 0.581249 0.916053 O\n0.996359 0.229123 0.994901 O\n0.613493 0.038273 0.314109 O\n0.709027 0.307562 0.739294 O\n0.347988 0.418751 0.083947 O\n0.847888 0.321981 0.421608 O\n0.601363 0.700454 0.555494 O\n0.893156 0.593345 0.743312 O\n0.597075 0.839081 0.099927 O\n0.908110 0.016616 0.669155 O\n0.238165 0.876007 0.861605 O\n0.152112 0.678019 0.578392 O\n0.808198 0.601473 0.121226 O\n0.386507 0.961727 0.685891 O\n0.307991 0.863006 0.470720 O\n0.903498 0.742565 0.375753 O\n0.692009 0.136994 0.529280 O\n0.570692 0.477867 0.269665 O\n0.429308 0.522133 0.730335 O\n",
"nsites": 50,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Mn-O-Si",
"density": 3.408711321279282,
"density_atomic": 0.07833714699053722,
"volume": 638.2667983305516,
"volume_molar": 7.687465003962231,
"formula_full": "Mn10 Si10 O30",
"formula_reduced": "MnSiO3",
"formula_anonymous": "ABC3",
"energy": -428.3621909100001,
"energy_per_atom": -8.567243818200001,
"energy_above_hull": null,
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"energy_uncorrected": -391.07219091,
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"updated_at": "2021-11-28T01:37:11.127000Z",
"spacegroup": 2
},
{
"id": "mp-1028180",
"created_at": "2022-09-04T14:45:54.426850Z",
"structure_string": "Ca1 La1 Mg14\n1.0\n6.719349 0.000000 0.000000\n-3.359675 5.819126 0.000000\n0.000000 0.000000 10.434250\nCa La Mg\n1 1 14\ndirect\n0.166667 0.333333 0.125000 Ca\n0.166667 0.333333 0.625000 La\n0.171202 0.835600 0.125000 Mg\n0.173614 0.836806 0.625000 Mg\n0.664400 0.328798 0.125000 Mg\n0.663194 0.326386 0.625000 Mg\n0.664400 0.835600 0.125000 Mg\n0.663194 0.836806 0.625000 Mg\n0.338203 0.161797 0.374134 Mg\n0.338203 0.161797 0.875866 Mg\n0.338203 0.676407 0.374134 Mg\n0.338203 0.676407 0.875866 Mg\n0.823593 0.161797 0.374134 Mg\n0.823593 0.161797 0.875866 Mg\n0.833333 0.666667 0.376491 Mg\n0.833333 0.666667 0.873509 Mg\n",
"nsites": 16,
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"elements": [
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"La",
"Mg"
],
"chemical_system": "Ca-La-Mg",
"density": 2.113402939871204,
"density_atomic": 0.03921694733294846,
"volume": 407.986880369892,
"volume_molar": 15.355965136379815,
"formula_full": "Ca1 La1 Mg14",
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"formula_anonymous": "ABC14",
"energy": -29.14580787,
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"updated_at": "2021-11-28T01:37:13.527000Z",
"spacegroup": 187
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{
"id": "mp-674395",
"created_at": "2022-09-04T14:45:54.428347Z",
"structure_string": "Tl10 Sn2 F18\n1.0\n7.223378 0.000000 0.000000\n0.000000 8.323580 0.000000\n0.000000 0.000000 9.840766\nTl Sn F\n10 2 18\ndirect\n0.051722 0.774347 0.573293 Tl\n0.051722 0.225653 0.573293 Tl\n0.454475 0.000000 0.766741 Tl\n0.438168 0.230879 0.086587 Tl\n0.438168 0.769121 0.086587 Tl\n0.551722 0.225653 0.426707 Tl\n0.551722 0.774347 0.426707 Tl\n0.954475 0.000000 0.233259 Tl\n0.938168 0.769121 0.913413 Tl\n0.938168 0.230879 0.913413 Tl\n0.495760 0.500000 0.750131 Sn\n0.995760 0.500000 0.249869 Sn\n0.106887 0.500000 0.063982 F\n0.172824 0.676247 0.302262 F\n0.172824 0.323753 0.302262 F\n0.211035 0.000000 0.017429 F\n0.308000 0.000000 0.515597 F\n0.316651 0.674704 0.803641 F\n0.316651 0.325296 0.803641 F\n0.385052 0.500000 0.564936 F\n0.533734 0.000000 0.246816 F\n0.606887 0.500000 0.936018 F\n0.672824 0.676247 0.697738 F\n0.672824 0.323753 0.697738 F\n0.711035 0.000000 0.982571 F\n0.808000 0.000000 0.484403 F\n0.816651 0.674704 0.196359 F\n0.816651 0.325296 0.196359 F\n0.885052 0.500000 0.435064 F\n0.033734 0.000000 0.753184 F\n",
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"volume": 591.669803451206,
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"formula_reduced": "Tl5SnF9",
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"energy": -134.95266705999998,
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{
"id": "mp-756241",
"created_at": "2022-09-04T14:45:59.626898Z",
"structure_string": "Pr4 Bi4 O16\n1.0\n5.724648 0.000000 0.000000\n0.000000 8.017637 0.000000\n0.000000 1.155897 7.957559\nPr Bi O\n4 4 16\ndirect\n0.269837 0.861110 0.892702 Pr\n0.230163 0.861110 0.392702 Pr\n0.769837 0.138890 0.607298 Pr\n0.730163 0.138890 0.107298 Pr\n0.770039 0.661478 0.690041 Bi\n0.729961 0.661478 0.190041 Bi\n0.270039 0.338522 0.809959 Bi\n0.229961 0.338522 0.309959 Bi\n0.102186 0.575675 0.809981 O\n0.611917 0.672523 0.934548 O\n0.397814 0.575675 0.309981 O\n0.500921 0.838026 0.623619 O\n0.888083 0.672523 0.434548 O\n0.999079 0.838026 0.123619 O\n0.988048 0.885645 0.669389 O\n0.488048 0.114355 0.830611 O\n0.511952 0.885645 0.169389 O\n0.011952 0.114355 0.330611 O\n0.000921 0.161974 0.876381 O\n0.111917 0.327477 0.565452 O\n0.499079 0.161974 0.376381 O\n0.602186 0.424325 0.690019 O\n0.388083 0.327477 0.065452 O\n0.897814 0.424325 0.190019 O\n",
"nsites": 24,
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"volume": 365.2372335663224,
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"formula_full": "Pr4 Bi4 O16",
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{
"id": "mp-531223",
"created_at": "2022-09-04T14:46:05.494955Z",
"structure_string": "La17 Mn18 O54\n1.0\n9.691940 0.000000 0.000000\n1.603481 9.588744 0.000000\n3.395800 1.059267 11.880711\nLa Mn O\n17 18 54\ndirect\n0.860810 0.220508 0.805911 La\n0.303300 0.110793 0.027919 La\n0.374443 0.215745 0.301679 La\n0.530091 0.555929 0.141673 La\n0.807251 0.106221 0.517369 La\n0.974725 0.443785 0.360594 La\n0.249945 0.999568 0.749275 La\n0.418300 0.333717 0.581322 La\n0.028158 0.556508 0.638474 La\n0.193296 0.890610 0.469364 La\n0.471311 0.444056 0.862084 La\n0.638854 0.779085 0.694391 La\n0.908448 0.324175 0.090155 La\n0.080679 0.666620 0.918222 La\n0.693358 0.891367 0.983121 La\n0.128111 0.784942 0.197636 La\n0.589833 0.676047 0.409940 La\n0.997926 0.999942 0.001840 Mn\n0.666233 0.332391 0.333373 Mn\n0.110587 0.222429 0.554645 Mn\n0.556392 0.110907 0.777961 Mn\n0.333926 0.666775 0.666447 Mn\n0.612768 0.222318 0.056126 Mn\n0.777956 0.555203 0.888255 Mn\n0.056689 0.110360 0.277013 Mn\n0.221557 0.444724 0.111631 Mn\n0.501407 0.000043 0.498361 Mn\n0.276325 0.555978 0.389165 Mn\n0.446399 0.888333 0.222954 Mn\n0.722296 0.443935 0.609672 Mn\n0.887911 0.779347 0.444152 Mn\n0.166101 0.333546 0.833341 Mn\n0.943292 0.888919 0.722991 Mn\n0.388798 0.777290 0.945573 Mn\n0.833730 0.667617 0.166623 Mn\n0.317014 0.141215 0.536989 O\n0.057919 0.047262 0.652578 O\n0.765467 0.029840 0.756208 O\n0.121619 0.314653 0.686696 O\n0.056631 0.174834 0.900202 O\n0.795649 0.091659 0.005862 O\n0.567399 0.204385 0.908145 O\n0.988110 0.474202 0.865751 O\n0.497887 0.063638 0.123302 O\n0.724900 0.381667 0.983252 O\n0.644475 0.264795 0.197231 O\n0.033705 0.094699 0.125511 O\n0.429381 0.366526 0.087962 O\n0.793096 0.645285 0.020009 O\n0.174440 0.272447 0.210945 O\n0.724216 0.506933 0.237242 O\n0.100883 0.132349 0.422349 O\n0.454048 0.419072 0.353939 O\n0.879844 0.250994 0.313471 O\n0.231229 0.542333 0.242376 O\n0.644112 0.788412 0.197331 O\n0.599186 0.173903 0.441388 O\n0.164044 0.397993 0.459133 O\n0.386451 0.715480 0.322188 O\n0.539572 0.019763 0.648953 O\n0.901048 0.299419 0.571887 O\n0.317523 0.574320 0.536153 O\n0.679462 0.431838 0.463645 O\n0.096355 0.692923 0.427084 O\n0.439834 0.973831 0.361171 O\n0.607601 0.288468 0.679637 O\n0.837565 0.599057 0.541937 O\n0.384940 0.840613 0.571450 O\n0.345333 0.192290 0.798392 O\n0.765365 0.462157 0.754960 O\n0.123127 0.747861 0.688753 O\n0.542773 0.585473 0.647221 O\n0.899503 0.866869 0.579343 O\n0.280587 0.492065 0.764623 O\n0.831456 0.728252 0.791362 O\n0.210736 0.352416 0.979271 O\n0.566936 0.635182 0.911484 O\n0.987908 0.909005 0.866436 O\n0.348366 0.759177 0.798284 O\n0.273385 0.616622 0.012345 O\n0.504752 0.936157 0.878298 O\n0.012463 0.517525 0.133894 O\n0.427865 0.797144 0.091496 O\n0.210288 0.917695 0.976661 O\n0.955543 0.811442 0.086244 O\n0.878086 0.684273 0.312705 O\n0.237031 0.973571 0.239596 O\n0.962601 0.947387 0.356506 O\n0.679087 0.852897 0.480899 O\n",
"nsites": 89,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.3380264356976985,
"density_atomic": 0.08060744099313943,
"volume": 1104.11643023843,
"volume_molar": 7.470948941937691,
"formula_full": "La17 Mn18 O54",
"formula_reduced": "La17Mn18O54",
"formula_anonymous": "A17B18C54",
"energy": -777.96648353,
"energy_per_atom": -8.741196444157303,
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"energy_uncorrected": -710.84448353,
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"updated_at": "2021-11-28T01:37:19.177000Z",
"spacegroup": 1
},
{
"id": "mp-1181794",
"created_at": "2022-09-04T14:45:59.073361Z",
"structure_string": "Er4 I12 O40\n1.0\n10.224528 0.000000 0.000000\n0.000000 7.255538 0.000000\n0.000000 2.705418 12.667761\nEr I O\n4 12 40\ndirect\n0.690129 0.857324 0.636956 Er\n0.190129 0.142676 0.863044 Er\n0.309871 0.142676 0.363044 Er\n0.809871 0.857324 0.136956 Er\n0.325249 0.841130 0.633343 I\n0.825249 0.158870 0.866657 I\n0.674751 0.158870 0.366657 I\n0.174751 0.841130 0.133343 I\n0.895441 0.654458 0.884049 I\n0.395441 0.345542 0.615951 I\n0.104559 0.345542 0.115951 I\n0.604559 0.654458 0.384049 I\n0.488290 0.822337 0.935418 I\n0.988290 0.177663 0.564582 I\n0.511710 0.177663 0.064582 I\n0.011710 0.822337 0.435418 I\n0.757737 0.131913 0.694538 O\n0.257737 0.868087 0.805462 O\n0.242263 0.868087 0.305462 O\n0.742263 0.131913 0.194538 O\n0.880610 0.970071 0.530388 O\n0.380610 0.029929 0.969612 O\n0.119390 0.029929 0.469612 O\n0.619390 0.970071 0.030388 O\n0.903813 0.635058 0.706774 O\n0.403813 0.364942 0.793226 O\n0.096187 0.364942 0.293226 O\n0.596187 0.635058 0.206774 O\n0.744960 0.782615 0.821601 O\n0.244960 0.217385 0.678399 O\n0.255040 0.217385 0.178399 O\n0.755040 0.782615 0.321601 O\n0.623206 0.104295 0.508701 O\n0.123206 0.895705 0.991299 O\n0.376794 0.895705 0.491299 O\n0.876794 0.104295 0.008701 O\n0.653946 0.675992 0.522777 O\n0.153946 0.324008 0.977223 O\n0.346054 0.324008 0.477223 O\n0.846054 0.675992 0.022777 O\n0.590150 0.513776 0.726239 O\n0.090150 0.486224 0.773761 O\n0.409850 0.486224 0.273761 O\n0.909850 0.513776 0.226239 O\n0.485719 0.904412 0.686810 O\n0.985719 0.095588 0.813190 O\n0.514281 0.095588 0.313190 O\n0.014281 0.904412 0.186810 O\n0.817829 0.271756 0.613892 O\n0.317829 0.728244 0.886108 O\n0.182171 0.728244 0.386108 O\n0.682171 0.271756 0.113892 O\n0.013125 0.525313 0.688109 O\n0.513125 0.474687 0.811891 O\n0.986875 0.474687 0.311891 O\n0.486875 0.525313 0.188109 O\n",
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},
{
"id": "mp-1016136",
"created_at": "2022-09-04T14:45:54.446731Z",
"structure_string": "Mn8 H8 O16\n1.0\n6.076320 0.000000 0.000000\n0.000000 6.101868 0.000000\n0.000000 0.000000 9.001652\nMn H O\n8 8 16\ndirect\n0.718907 0.250756 0.500533 Mn\n0.281093 0.750756 0.999467 Mn\n0.218907 0.249244 0.499467 Mn\n0.781093 0.749244 0.000533 Mn\n0.499847 0.029412 0.250327 Mn\n0.999847 0.470588 0.749673 Mn\n0.500153 0.529412 0.249673 Mn\n0.000153 0.970588 0.750327 Mn\n0.544504 0.170633 0.989063 H\n0.955496 0.829367 0.489063 H\n0.074201 0.285117 0.239465 H\n0.425799 0.714883 0.739465 H\n0.455496 0.670633 0.510937 H\n0.044504 0.329367 0.010937 H\n0.925799 0.785117 0.260535 H\n0.574201 0.214883 0.760535 H\n0.470779 0.054025 0.471223 O\n0.028958 0.477232 0.970340 O\n0.471042 0.522768 0.470340 O\n0.029221 0.945975 0.971223 O\n0.695911 0.277135 0.278569 O\n0.274629 0.727871 0.777595 O\n0.225371 0.272129 0.277595 O\n0.804089 0.722865 0.778569 O\n0.529221 0.554025 0.028777 O\n0.971042 0.977232 0.529660 O\n0.528958 0.022768 0.029660 O\n0.970779 0.445975 0.528777 O\n0.774629 0.772129 0.222405 O\n0.195911 0.222865 0.721431 O\n0.304089 0.777135 0.221431 O\n0.725371 0.227871 0.722405 O\n",
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],
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"formula_full": "Mn8 H8 O16",
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"updated_at": "2021-11-28T01:37:13.178000Z",
"spacegroup": 92
}
]
}