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{
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"results": [
{
"id": "mp-1235925",
"created_at": "2022-09-04T14:40:08.693670Z",
"structure_string": "Li1 Bi3 Pb1 W1 Cl1 O8\n1.0\n3.986653 0.000000 0.000000\n0.000000 3.986653 0.000000\n0.000000 0.000000 14.925791\nLi Bi Pb W Cl O\n1 3 1 1 1 8\ndirect\n0.500000 0.500000 0.990165 Li\n0.500000 0.500000 0.197675 Bi\n0.000000 0.000000 0.361659 Bi\n0.000000 0.000000 0.628895 Bi\n0.500000 0.500000 0.795100 Pb\n0.000000 0.000000 0.008265 W\n0.500000 0.500000 0.480327 Cl\n0.000000 0.000000 0.144158 O\n0.500000 0.000000 0.014663 O\n0.000000 0.500000 0.014663 O\n0.000000 0.000000 0.882341 O\n0.500000 0.000000 0.698968 O\n0.000000 0.500000 0.698968 O\n0.500000 0.000000 0.287175 O\n0.000000 0.500000 0.287175 O\n",
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"density_atomic": 0.0632320163296644,
"volume": 237.221598656549,
"volume_molar": 9.523879056146434,
"formula_full": "Li1 Bi3 Pb1 W1 Cl1 O8",
"formula_reduced": "LiBi3PbWClO8",
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"spacegroup": 99
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{
"id": "mp-1197878",
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"structure_string": "Sm4 P8 H64 C24 N4 O52\n1.0\n8.979673 0.000000 0.000000\n0.000000 13.030450 0.000000\n0.000000 5.883511 13.613780\nSm P H C N O\n4 8 64 24 4 52\ndirect\n0.247595 0.910192 0.165823 Sm\n0.747595 0.089808 0.334177 Sm\n0.752405 0.089808 0.834177 Sm\n0.252405 0.910192 0.665823 Sm\n0.394211 0.170431 0.191985 P\n0.894211 0.829569 0.308015 P\n0.605789 0.829569 0.808015 P\n0.105789 0.170431 0.691985 P\n0.894272 0.378372 0.286259 P\n0.394272 0.621628 0.213741 P\n0.105728 0.621628 0.713741 P\n0.605728 0.378372 0.786259 P\n0.758367 0.448677 0.147727 H\n0.258367 0.551323 0.352273 H\n0.241633 0.551323 0.852273 H\n0.741633 0.448677 0.647727 H\n0.438802 0.885562 0.345399 H\n0.938802 0.114438 0.154601 H\n0.561198 0.114438 0.654601 H\n0.061198 0.885562 0.845399 H\n0.351198 0.771510 0.382945 H\n0.851198 0.228490 0.117055 H\n0.648802 0.228490 0.617055 H\n0.148802 0.771510 0.882945 H\n0.375336 0.730510 0.531020 H\n0.875336 0.269490 0.968980 H\n0.624664 0.269490 0.468980 H\n0.124664 0.730510 0.031020 H\n0.254371 0.640789 0.542127 H\n0.754371 0.359211 0.957873 H\n0.745629 0.359211 0.457873 H\n0.245629 0.640789 0.042127 H\n0.527023 0.493767 0.108794 H\n0.027023 0.506233 0.391206 H\n0.472977 0.506233 0.891206 H\n0.972977 0.493767 0.608794 H\n0.075969 0.220011 0.234751 H\n0.575969 0.779989 0.265249 H\n0.924031 0.779989 0.765249 H\n0.424031 0.220011 0.734751 H\n0.284174 0.175131 0.340765 H\n0.784174 0.824869 0.159235 H\n0.715826 0.824869 0.659235 H\n0.215826 0.175131 0.840765 H\n0.371209 0.305124 0.264976 H\n0.871209 0.694876 0.235024 H\n0.628791 0.694876 0.735024 H\n0.128791 0.305124 0.764976 H\n0.158127 0.425668 0.261990 H\n0.658127 0.574332 0.238010 H\n0.841873 0.574332 0.738010 H\n0.341873 0.425668 0.761990 H\n0.121774 0.295989 0.362261 H\n0.621774 0.704011 0.137739 H\n0.878226 0.704011 0.637739 H\n0.378226 0.295989 0.862261 H\n0.044526 0.388569 0.092611 H\n0.544526 0.611431 0.407389 H\n0.955474 0.611431 0.907389 H\n0.455474 0.388569 0.592611 H\n0.227854 0.431970 0.110720 H\n0.727854 0.568030 0.389280 H\n0.772146 0.568030 0.889280 H\n0.272146 0.431970 0.610720 H\n0.155676 0.225483 0.065106 H\n0.655676 0.774517 0.434894 H\n0.844324 0.774517 0.934894 H\n0.344324 0.225483 0.565106 H\n0.220450 0.358348 0.979630 H\n0.720450 0.641652 0.520370 H\n0.779550 0.641652 0.020370 H\n0.279550 0.358348 0.479630 H\n0.570827 0.383922 0.093715 H\n0.070827 0.616078 0.406285 H\n0.429173 0.616078 0.906285 H\n0.929173 0.383922 0.593715 H\n0.300614 0.236204 0.265119 C\n0.800614 0.763796 0.234881 C\n0.699386 0.763796 0.734881 C\n0.199386 0.236204 0.765119 C\n0.094195 0.347566 0.285393 C\n0.594195 0.652434 0.214607 C\n0.905805 0.652434 0.714607 C\n0.405805 0.347566 0.785393 C\n0.158032 0.360184 0.117201 C\n0.658032 0.639816 0.382799 C\n0.841968 0.639816 0.882799 C\n0.341968 0.360184 0.617201 C\n0.221062 0.300015 0.056806 C\n0.721062 0.699985 0.443194 C\n0.778938 0.699985 0.943194 C\n0.278938 0.300015 0.556806 C\n0.011455 0.947785 0.988042 C\n0.511455 0.052215 0.511958 C\n0.988545 0.052215 0.011958 C\n0.488545 0.947785 0.488042 C\n0.440909 0.034664 0.961988 C\n0.940909 0.965336 0.538012 C\n0.559091 0.965336 0.038012 C\n0.059091 0.034664 0.461988 C\n0.150179 0.285368 0.225326 N\n0.650179 0.714632 0.274674 N\n0.849821 0.714632 0.774674 N\n0.349821 0.285368 0.725326 N\n0.558188 0.163575 0.214878 O\n0.058188 0.836425 0.285122 O\n0.441812 0.836425 0.785122 O\n0.941812 0.163575 0.714878 O\n0.310338 0.066775 0.201086 O\n0.810338 0.933225 0.298914 O\n0.689662 0.933225 0.798914 O\n0.189662 0.066775 0.701086 O\n0.375998 0.267129 0.082508 O\n0.875998 0.732871 0.417492 O\n0.624002 0.732871 0.917492 O\n0.124002 0.267129 0.582508 O\n0.803473 0.272037 0.314643 O\n0.303473 0.727963 0.185357 O\n0.196527 0.727963 0.685357 O\n0.696527 0.272037 0.814643 O\n0.858707 0.460652 0.176488 O\n0.358707 0.539348 0.323512 O\n0.141293 0.539348 0.823512 O\n0.641293 0.460652 0.676488 O\n0.886028 0.436978 0.356562 O\n0.386028 0.563022 0.143438 O\n0.113972 0.563022 0.643438 O\n0.613972 0.436978 0.856562 O\n0.960709 0.953941 0.906093 O\n0.460709 0.046059 0.593907 O\n0.039291 0.046059 0.093907 O\n0.539291 0.953941 0.406093 O\n0.078210 0.865215 0.051557 O\n0.578210 0.134785 0.448443 O\n0.921790 0.134785 0.948443 O\n0.421790 0.865215 0.551557 O\n0.485732 0.086730 0.874557 O\n0.985732 0.913270 0.625443 O\n0.514268 0.913270 0.125443 O\n0.014268 0.086730 0.374557 O\n0.309841 0.034248 0.993330 O\n0.809841 0.965752 0.506670 O\n0.690159 0.965752 0.006670 O\n0.190159 0.034248 0.493330 O\n0.390883 0.832170 0.321480 O\n0.890883 0.167830 0.178520 O\n0.609117 0.167830 0.678520 O\n0.109117 0.832170 0.821480 O\n0.341370 0.678537 0.501871 O\n0.841370 0.321463 0.998129 O\n0.658630 0.321463 0.498129 O\n0.158630 0.678537 0.001871 O\n0.611596 0.453345 0.093665 O\n0.111596 0.546655 0.406335 O\n0.388404 0.546655 0.906335 O\n0.888404 0.453345 0.593665 O\n",
"nsites": 156,
"nelements": 6,
"elements": [
"Sm",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Sm",
"density": 2.178686678094065,
"density_atomic": 0.0979322954879626,
"volume": 1592.9372350837505,
"volume_molar": 6.149289904820229,
"formula_full": "Sm4 P8 H64 C24 N4 O52",
"formula_reduced": "SmP2H16C6NO13",
"formula_anonymous": "ABC2D6E13F16",
"energy": -997.27093493,
"energy_per_atom": -6.392762403397436,
"energy_above_hull": null,
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"energy_uncorrected": -960.1029349299998,
"band_gap": 3.6671,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.35e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.763000Z",
"spacegroup": 14
},
{
"id": "mp-1223251",
"created_at": "2022-09-04T14:40:08.799620Z",
"structure_string": "La2 Tl3 Pb3\n1.0\n4.961547 0.000000 0.000000\n0.000000 4.964855 0.000000\n0.000000 0.000000 9.764526\nLa Tl Pb\n2 3 3\ndirect\n0.000000 0.000000 0.753805 La\n0.000000 0.000000 0.246195 La\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.000000 Tl\n0.000000 0.500000 0.500000 Tl\n0.500000 0.500000 0.751849 Pb\n0.500000 0.500000 0.248151 Pb\n0.500000 0.000000 0.000000 Pb\n",
"nsites": 8,
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"elements": [
"La",
"Tl",
"Pb"
],
"chemical_system": "La-Pb-Tl",
"density": 10.44208212786813,
"density_atomic": 0.03325945602200489,
"volume": 240.53309815732092,
"volume_molar": 18.106552181778543,
"formula_full": "La2 Tl3 Pb3",
"formula_reduced": "La2(TlPb)3",
"formula_anonymous": "A2B3C3",
"energy": -31.31707156,
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"updated_at": "2021-11-28T01:34:48.601000Z",
"spacegroup": 47
},
{
"id": "mp-1185639",
"created_at": "2022-09-04T14:40:08.800949Z",
"structure_string": "Mg149 Ti1\n1.0\n13.773663 -7.952292 0.000000\n-0.000049 15.904496 0.000000\n0.000000 0.000000 15.583818\nMg Ti\n149 1\ndirect\n0.601680 0.000201 0.000000 Mg\n0.398522 0.000198 0.000000 Mg\n0.000406 0.196420 0.000000 Mg\n0.196010 0.196417 0.000000 Mg\n0.599778 0.199559 0.000000 Mg\n0.400090 0.200044 0.000000 Mg\n0.799956 0.200042 0.000000 Mg\n0.999800 0.398320 0.000000 Mg\n0.398520 0.398320 0.000000 Mg\n0.199882 0.399763 0.000000 Mg\n0.800441 0.400222 0.000000 Mg\n0.599781 0.400222 0.000000 Mg\n0.199882 0.599942 0.000000 Mg\n0.400060 0.599941 0.000000 Mg\n0.799956 0.599911 0.000000 Mg\n0.601678 0.601476 0.000000 Mg\n0.999800 0.601478 0.000000 Mg\n0.400059 0.800121 0.000000 Mg\n0.600235 0.800117 0.000000 Mg\n0.199881 0.800117 0.000000 Mg\n0.000408 0.803986 0.000000 Mg\n0.803582 0.803988 0.000000 Mg\n0.196009 0.999587 0.000000 Mg\n0.803577 0.999591 0.000000 Mg\n0.065374 0.130748 0.162945 Mg\n0.065374 0.934624 0.162944 Mg\n0.869251 0.934623 0.162943 Mg\n0.266477 0.133237 0.165905 Mg\n0.866761 0.133240 0.165903 Mg\n0.866761 0.733521 0.165905 Mg\n0.066650 0.533324 0.166486 Mg\n0.466677 0.533326 0.166489 Mg\n0.466674 0.933349 0.166488 Mg\n0.666667 0.333334 0.166312 Mg\n0.266216 0.333303 0.166547 Mg\n0.067084 0.333303 0.166545 Mg\n0.067084 0.733781 0.166545 Mg\n0.666695 0.733779 0.166545 Mg\n0.666697 0.932916 0.166543 Mg\n0.266221 0.932917 0.166544 Mg\n0.666975 0.133268 0.166658 Mg\n0.466292 0.133270 0.166657 Mg\n0.466293 0.333025 0.166658 Mg\n0.866731 0.333024 0.166657 Mg\n0.666975 0.533706 0.166660 Mg\n0.866734 0.533709 0.166658 Mg\n0.266727 0.533451 0.166743 Mg\n0.466551 0.733275 0.166741 Mg\n0.266727 0.733275 0.166741 Mg\n0.199373 0.199638 0.332014 Mg\n0.000265 0.199636 0.332015 Mg\n0.800366 0.800628 0.332013 Mg\n0.000260 0.800627 0.332014 Mg\n0.800366 0.999737 0.332012 Mg\n0.199370 0.999736 0.332013 Mg\n0.600184 0.999986 0.333108 Mg\n0.399799 0.999983 0.333106 Mg\n0.000015 0.399816 0.333107 Mg\n0.399798 0.399815 0.333108 Mg\n0.600185 0.600202 0.333105 Mg\n0.000016 0.600202 0.333106 Mg\n0.599916 0.199832 0.333135 Mg\n0.599918 0.400084 0.333136 Mg\n0.800168 0.400086 0.333134 Mg\n-0.000000 -0.000001 0.333414 Mg\n0.399861 0.199931 0.333386 Mg\n0.800069 0.199929 0.333383 Mg\n0.800067 0.600139 0.333382 Mg\n0.200127 0.400255 0.333602 Mg\n0.599747 0.799874 0.333602 Mg\n0.200127 0.799873 0.333601 Mg\n0.199897 0.599948 0.333479 Mg\n0.400050 0.599951 0.333481 Mg\n0.400051 0.800103 0.333479 Mg\n0.866871 0.133128 0.500000 Mg\n0.266256 0.133127 0.500000 Mg\n0.066613 0.133224 0.500000 Mg\n0.667075 0.133869 0.500000 Mg\n0.466797 0.133871 0.500000 Mg\n0.066406 0.332833 0.500000 Mg\n0.266429 0.332833 0.500000 Mg\n0.866132 0.332927 0.500000 Mg\n0.466797 0.332928 0.500000 Mg\n0.666667 0.333332 0.500000 Mg\n0.467064 0.532938 0.500000 Mg\n0.065874 0.532935 0.500000 Mg\n0.266473 0.532942 0.500000 Mg\n0.667074 0.533205 0.500000 Mg\n0.866134 0.533206 0.500000 Mg\n0.467057 0.733529 0.500000 Mg\n0.266469 0.733527 0.500000 Mg\n0.066405 0.733571 0.500000 Mg\n0.667168 0.733573 0.500000 Mg\n0.866874 0.733745 0.500000 Mg\n0.866780 0.933390 0.500000 Mg\n0.066616 0.933387 0.500000 Mg\n0.667167 0.933595 0.500000 Mg\n0.266429 0.933598 0.500000 Mg\n0.467065 0.934127 0.500000 Mg\n0.199897 0.599948 0.666521 Mg\n0.400050 0.599951 0.666519 Mg\n0.400051 0.800103 0.666521 Mg\n0.200127 0.400255 0.666398 Mg\n0.599747 0.799874 0.666398 Mg\n0.200127 0.799873 0.666399 Mg\n0.399861 0.199931 0.666614 Mg\n0.800069 0.199929 0.666616 Mg\n0.800067 0.600139 0.666618 Mg\n-0.000000 -0.000001 0.666586 Mg\n0.599916 0.199832 0.666865 Mg\n0.599918 0.400084 0.666864 Mg\n0.800168 0.400086 0.666866 Mg\n0.600184 0.999986 0.666892 Mg\n0.399799 0.999983 0.666894 Mg\n0.000015 0.399816 0.666893 Mg\n0.399798 0.399815 0.666892 Mg\n0.600185 0.600202 0.666895 Mg\n0.000016 0.600202 0.666894 Mg\n0.199373 0.199638 0.667986 Mg\n0.000265 0.199636 0.667985 Mg\n0.800366 0.800628 0.667987 Mg\n0.000260 0.800627 0.667986 Mg\n0.800366 0.999737 0.667988 Mg\n0.199370 0.999736 0.667987 Mg\n0.266727 0.533451 0.833257 Mg\n0.466551 0.733275 0.833259 Mg\n0.266727 0.733275 0.833259 Mg\n0.666975 0.133268 0.833342 Mg\n0.466292 0.133270 0.833343 Mg\n0.466293 0.333025 0.833342 Mg\n0.866731 0.333024 0.833343 Mg\n0.666975 0.533706 0.833340 Mg\n0.866734 0.533709 0.833342 Mg\n0.266216 0.333303 0.833453 Mg\n0.067084 0.333303 0.833455 Mg\n0.067084 0.733781 0.833455 Mg\n0.666695 0.733779 0.833455 Mg\n0.666697 0.932916 0.833457 Mg\n0.266221 0.932917 0.833456 Mg\n0.666667 0.333334 0.833688 Mg\n0.066650 0.533324 0.833514 Mg\n0.466677 0.533326 0.833511 Mg\n0.466674 0.933349 0.833512 Mg\n0.266477 0.133237 0.834095 Mg\n0.866761 0.133240 0.834097 Mg\n0.866761 0.733521 0.834095 Mg\n0.065374 0.130748 0.837055 Mg\n0.065374 0.934624 0.837056 Mg\n0.869251 0.934623 0.837057 Mg\n0.000001 0.000002 0.000000 Ti\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Ti"
],
"chemical_system": "Mg-Ti",
"density": 1.7848070777448541,
"density_atomic": 0.043938861516838214,
"volume": 3413.834469573526,
"volume_molar": 13.70572780474114,
"formula_full": "Mg149 Ti1",
"formula_reduced": "Mg149Ti",
"formula_anonymous": "AB149",
"energy": -249.39406402,
"energy_per_atom": -1.6626270934666667,
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"updated_at": "2021-11-28T01:34:46.475000Z",
"spacegroup": 187
},
{
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"structure_string": "Ag2 H72 S16 I4 N18 O24\n1.0\n-6.679687 6.679687 8.455818\n6.679687 -6.679687 8.455818\n6.679687 6.679687 -8.455818\nAg H S I N O\n2 72 16 4 18 24\ndirect\n0.750000 0.250000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.348936 0.786828 0.565364 H\n0.528535 0.463172 0.062107 H\n0.221465 0.783572 0.434636 H\n0.401064 0.466428 0.937893 H\n0.216428 0.651064 0.437893 H\n0.536828 0.598936 0.065364 H\n0.213172 0.778535 0.562107 H\n0.533572 0.471465 0.934636 H\n0.978740 0.539901 0.565551 H\n0.775649 0.710099 0.938838 H\n0.974351 0.413189 0.434449 H\n0.771260 0.836811 0.061162 H\n0.586811 0.021260 0.561162 H\n0.289901 0.228740 0.065551 H\n0.460099 0.025649 0.438838 H\n0.163189 0.224351 0.934449 H\n0.109866 0.545352 0.563688 H\n0.768336 0.704648 0.064514 H\n0.981664 0.546178 0.436312 H\n0.640134 0.703822 0.935486 H\n0.453822 0.890134 0.435486 H\n0.295352 0.359866 0.063688 H\n0.454648 0.018336 0.564514 H\n0.296178 0.231664 0.936312 H\n0.821578 0.591769 0.762222 H\n0.920453 0.658231 0.729809 H\n0.829547 0.059356 0.237778 H\n0.928422 0.190644 0.270191 H\n0.940644 0.178422 0.770191 H\n0.341769 0.071578 0.262222 H\n0.408231 0.170453 0.229809 H\n0.809356 0.079547 0.737778 H\n0.768079 0.552070 0.595498 H\n0.793428 0.697930 0.716008 H\n0.956572 0.172580 0.404502 H\n0.981921 0.077420 0.283992 H\n0.827420 0.231921 0.783992 H\n0.302070 0.018079 0.095498 H\n0.447930 0.043428 0.216008 H\n0.922580 0.206572 0.904502 H\n0.533858 0.065144 0.004319 H\n0.689175 0.184856 0.968713 H\n0.060825 0.529538 0.995681 H\n0.216142 0.720462 0.031287 H\n0.470462 0.466142 0.531287 H\n0.815144 0.783858 0.504319 H\n0.934856 0.939175 0.468713 H\n0.279538 0.310825 0.495681 H\n0.540789 0.930090 0.990882 H\n0.810792 0.319910 0.110699 H\n0.939208 0.549907 0.009118 H\n0.209211 0.700093 0.889301 H\n0.450093 0.459211 0.389301 H\n0.680090 0.790789 0.490882 H\n0.069910 0.060792 0.610699 H\n0.299907 0.189208 0.509118 H\n0.493184 0.937287 0.847127 H\n0.659840 0.312713 0.055898 H\n0.090160 0.646057 0.152873 H\n0.256816 0.603943 0.944102 H\n0.353943 0.506816 0.444102 H\n0.687287 0.743184 0.347127 H\n0.062713 0.909840 0.555898 H\n0.396057 0.340160 0.652873 H\n0.396353 0.939846 0.908460 H\n0.718615 0.310154 0.956507 H\n0.031385 0.487892 0.091540 H\n0.353647 0.762108 0.043493 H\n0.512108 0.603647 0.543493 H\n0.689846 0.646353 0.408460 H\n0.060154 0.968615 0.456507 H\n0.237892 0.281385 0.591540 H\n0.689890 0.246242 0.273274 S\n0.777032 0.003758 0.943648 S\n0.972968 0.416616 0.726726 S\n0.060110 0.833384 0.056352 S\n0.583384 0.310110 0.556352 S\n0.996242 0.939890 0.773274 S\n0.753758 0.027032 0.443648 S\n0.166616 0.222968 0.226726 S\n0.601467 0.370358 0.272489 S\n0.652131 0.879642 0.731109 S\n0.097869 0.328978 0.727511 S\n0.148533 0.921022 0.268891 S\n0.671022 0.398533 0.768891 S\n0.120358 0.851467 0.772489 S\n0.629642 0.902131 0.231109 S\n0.078978 0.347869 0.227511 S\n0.374249 0.125000 0.749249 I\n0.375751 0.625000 0.250751 I\n0.375000 0.625751 0.750751 I\n0.875000 0.624249 0.249249 I\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.010881 0.510881 0.500000 N\n0.739119 0.739119 0.000000 N\n0.489119 0.989119 0.500000 N\n0.260881 0.260881 0.000000 N\n0.827258 0.625000 0.702258 N\n0.922742 0.125000 0.297742 N\n0.875000 0.172742 0.797742 N\n0.375000 0.077258 0.202258 N\n0.490470 0.967304 0.936440 N\n0.719137 0.282696 0.023166 N\n0.030863 0.554029 0.063560 N\n0.259530 0.695971 0.976834 N\n0.445971 0.509530 0.476834 N\n0.717304 0.740470 0.436440 N\n0.032696 0.969137 0.523166 N\n0.304029 0.280863 0.563560 N\n0.687178 0.498920 0.405470 O\n0.656550 0.751080 0.688258 O\n0.093450 0.281708 0.594530 O\n0.062822 0.968292 0.311742 O\n0.718292 0.312822 0.811742 O\n0.248920 0.937178 0.905470 O\n0.501080 0.906550 0.188258 O\n0.031708 0.343450 0.094530 O\n0.570581 0.372200 0.146077 O\n0.523876 0.877800 0.698381 O\n0.226124 0.424505 0.853923 O\n0.179419 0.825495 0.301619 O\n0.575495 0.429419 0.801619 O\n0.122200 0.820581 0.646077 O\n0.627800 0.773876 0.198381 O\n0.174505 0.476124 0.353923 O\n0.481375 0.323762 0.262780 O\n0.689018 0.926238 0.657613 O\n0.060982 0.218594 0.737220 O\n0.268625 0.031406 0.342387 O\n0.781406 0.518625 0.842387 O\n0.073762 0.731375 0.762780 O\n0.676238 0.939018 0.157613 O\n0.968594 0.310982 0.237220 O\n",
"nsites": 136,
"nelements": 6,
"elements": [
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"H",
"S",
"I",
"N",
"O"
],
"chemical_system": "Ag-H-I-N-O-S",
"density": 2.14021287328699,
"density_atomic": 0.09011790045826983,
"volume": 1509.1341377063754,
"volume_molar": 6.682513384550748,
"formula_full": "Ag2 H72 S16 I4 N18 O24",
"formula_reduced": "AgH36S8I2(N3O4)3",
"formula_anonymous": "AB2C8D9E12F36",
"energy": -703.4828540499999,
"energy_per_atom": -5.1726680444852935,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -678.98085405,
"band_gap": 3.1575999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.867000Z",
"spacegroup": 122
},
{
"id": "mp-1100526",
"created_at": "2022-09-04T14:40:10.715473Z",
"structure_string": "Li9 Mn7 O16\n1.0\n6.476061 0.000000 0.000000\n-1.986163 -6.223834 0.000000\n-3.127036 0.618320 -7.395750\nLi Mn O\n9 7 16\ndirect\n0.624677 0.188431 0.438322 Li\n0.642035 0.684884 0.943313 Li\n0.887308 0.073582 0.832866 Li\n0.880396 0.567144 0.313447 Li\n0.112692 0.926418 0.167134 Li\n0.119604 0.432856 0.686553 Li\n0.375323 0.811569 0.561678 Li\n0.357965 0.315116 0.056687 Li\n0.000000 0.500000 0.000000 Li\n0.753373 0.124974 0.122609 Mn\n0.246627 0.875026 0.877391 Mn\n0.754264 0.624351 0.631336 Mn\n0.000000 0.000000 0.500000 Mn\n0.245736 0.375649 0.368664 Mn\n0.494570 0.747240 0.243185 Mn\n0.505430 0.252760 0.756815 Mn\n0.460624 0.023983 0.170816 O\n0.460523 0.524830 0.669491 O\n0.681539 0.880957 0.504226 O\n0.667992 0.372852 0.004834 O\n0.950882 0.789079 0.898998 O\n0.956483 0.277369 0.415470 O\n0.209248 0.655954 0.289936 O\n0.205785 0.156145 0.787031 O\n0.790752 0.344046 0.710064 O\n0.794215 0.843855 0.212969 O\n0.049118 0.210921 0.101002 O\n0.043517 0.722631 0.584530 O\n0.318461 0.119043 0.495774 O\n0.332008 0.627148 0.995166 O\n0.539376 0.976017 0.829184 O\n0.539477 0.475170 0.330509 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9162386966976004,
"density_atomic": 0.10734920301763165,
"volume": 298.0925717235566,
"volume_molar": 5.609860707592667,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
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"updated_at": "2021-11-28T01:34:56.519000Z",
"spacegroup": 2
}
]
}