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{
"id": "mp-600224",
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"updated_at": "2021-11-28T01:34:31.862000Z",
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},
{
"id": "mp-720800",
"created_at": "2022-09-04T14:40:18.369034Z",
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"density": 3.137807447158399,
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"formula_full": "Mo24 P2 H48 C12 N6 O80",
"formula_reduced": "Mo12PH24C6N3O40",
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"energy": -1225.3877530999998,
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"updated_at": "2021-11-28T01:34:52.343000Z",
"spacegroup": 166
},
{
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"created_at": "2022-09-04T14:45:30.809591Z",
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Cu\n0.616893 0.039238 0.416131 Cu\n0.283559 0.376892 0.960762 Cu\n0.350044 0.869249 0.458420 Cu\n0.016711 0.589171 0.130751 Cu\n0.683377 0.541580 0.410829 Cu\n0.691899 0.706554 0.247375 Cu\n0.358566 0.540821 0.293446 Cu\n0.025232 0.752625 0.459179 Cu\n0.922514 0.757623 0.799232 Cu\n0.589181 0.041610 0.242377 Cu\n0.255847 0.200768 0.958390 Cu\n0.466196 0.706537 0.848055 Cu\n0.132863 0.141518 0.293463 Cu\n0.799529 0.151945 0.858482 Cu\n0.986310 0.248124 0.281976 Cu\n0.652977 0.033851 0.751876 Cu\n0.319643 0.718024 0.966149 Cu\n0.520986 0.713521 0.194349 Cu\n0.187653 0.480828 0.286479 Cu\n0.854319 0.805651 0.519172 Cu\n0.679807 0.538735 0.905688 Cu\n0.346474 0.366953 0.461265 Cu\n0.013140 0.094312 0.633047 Cu\n0.798126 0.818938 0.191210 Cu\n0.464793 0.372272 0.181062 Cu\n0.131459 0.808790 0.627728 Cu\n0.352103 0.538319 0.794238 Cu\n0.018770 0.255918 0.461681 Cu\n0.685436 0.205762 0.744082 Cu\n0.678210 0.865333 0.575455 Cu\n0.344877 0.710122 0.134667 Cu\n0.011543 0.424545 0.289878 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"updated_at": "2021-11-28T01:37:03.137000Z",
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},
{
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"created_at": "2022-09-04T14:39:42.178936Z",
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"updated_at": "2021-11-28T01:34:34.657000Z",
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},
{
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H\n0.523670 0.588164 0.821947 H\n0.566375 0.203717 0.357309 C\n0.433625 0.296283 0.857309 C\n0.433625 0.796283 0.642691 C\n0.566375 0.703717 0.142691 C\n0.822415 0.200396 0.429776 C\n0.177585 0.299604 0.929776 C\n0.177585 0.799604 0.570224 C\n0.822415 0.700396 0.070224 C\n0.370706 0.295346 0.488218 C\n0.629294 0.204654 0.988218 C\n0.629294 0.704654 0.511782 C\n0.370706 0.795346 0.011782 C\n0.606756 0.296977 0.572079 C\n0.393244 0.203023 0.072079 C\n0.393244 0.703023 0.427921 C\n0.606756 0.796977 0.927921 C\n0.155699 0.063216 0.612481 C\n0.844301 0.436784 0.112481 C\n0.844301 0.936784 0.387519 C\n0.155699 0.563216 0.887519 C\n0.417232 0.091390 0.679609 C\n0.582768 0.408610 0.179609 C\n0.582768 0.908610 0.320391 C\n0.417232 0.591390 0.820391 C\n0.710878 0.005520 0.558376 Br\n0.289122 0.494480 0.058376 Br\n0.289122 0.994480 0.441624 Br\n0.710878 0.505520 0.941624 Br\n0.597624 0.046576 0.828637 Br\n0.402376 0.453424 0.328637 Br\n0.402376 0.953424 0.171363 Br\n0.597624 0.546576 0.671363 Br\n0.844283 0.271572 0.842355 Br\n0.155717 0.228428 0.342355 Br\n0.155717 0.728428 0.157645 Br\n0.844283 0.771572 0.657645 Br\n0.825837 0.126815 0.705109 Br\n0.174163 0.373185 0.205109 Br\n0.174163 0.873185 0.294891 Br\n0.825837 0.626815 0.794891 Br\n0.911733 0.052523 0.919123 Br\n0.088267 0.447477 0.419123 Br\n0.088267 0.947477 0.080877 Br\n0.911733 0.552523 0.580877 Br\n0.877727 0.910641 0.796424 Br\n0.122273 0.589359 0.296424 Br\n0.122273 0.089359 0.203576 Br\n0.877727 0.410641 0.703576 Br\n0.114640 0.113927 0.800202 Br\n0.885360 0.386073 0.300202 Br\n0.885360 0.886073 0.199798 Br\n0.114640 0.613927 0.699798 Br\n0.017583 0.807633 0.928577 Br\n0.982417 0.692367 0.428577 Br\n0.982417 0.192367 0.071423 Br\n0.017583 0.307633 0.571423 Br\n0.276214 0.028434 0.930015 Br\n0.723786 0.471566 0.430015 Br\n0.723786 0.971566 0.069985 Br\n0.276214 0.528434 0.569985 Br\n0.236315 0.866952 0.800187 Br\n0.763686 0.633048 0.300187 Br\n0.763686 0.133048 0.199813 Br\n0.236315 0.366952 0.699813 Br\n0.622529 0.036223 0.418730 O\n0.377471 0.463777 0.918730 O\n0.377471 0.963777 0.581270 O\n0.622529 0.536223 0.081270 O\n0.559123 0.159505 0.478475 O\n0.440877 0.340495 0.978475 O\n0.440877 0.840495 0.521525 O\n0.559123 0.659505 0.021525 O\n0.412128 0.130060 0.558187 O\n0.587872 0.369940 0.058187 O\n0.587872 0.869940 0.441813 O\n0.412128 0.630060 0.941813 O\n",
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"elements": [
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],
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"density": 2.419583793682226,
"density_atomic": 0.04955902486890934,
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"volume_molar": 12.151451276390969,
"formula_full": "Zr10 Si12 H72 C24 Br40 O12",
"formula_reduced": "Zr5Si6H36C12(Br10O3)2",
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"updated_at": "2021-11-28T01:36:15.549000Z",
"spacegroup": 14
},
{
"id": "mp-1196240",
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C\n0.784727 0.445085 0.197940 C\n0.445085 0.784727 0.697940 C\n0.215273 0.554915 0.802060 C\n0.251235 0.753027 0.143113 N\n0.246973 0.748765 0.356887 N\n0.748765 0.246973 0.856887 N\n0.753027 0.251235 0.643113 N\n0.306828 0.461349 0.280423 N\n0.538651 0.693172 0.219577 N\n0.693172 0.538651 0.719577 N\n0.461349 0.306828 0.780423 N\n",
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"volume_molar": 7.24276669877713,
"formula_full": "U2 Si16 H112 C32 N8",
"formula_reduced": "USi8H56(C4N)4",
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"energy": -897.32767125,
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"updated_at": "2021-11-28T01:34:28.622000Z",
"spacegroup": 15
},
{
"id": "mp-1196830",
"created_at": "2022-09-04T14:41:49.416639Z",
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Cl\n0.384183 0.123106 0.384183 Cl\n-0.000000 0.334760 -0.000000 Cl\n0.334760 0.000000 -0.000000 Cl\n-0.000000 0.000000 0.665240 Cl\n-0.000000 0.665240 -0.000000 Cl\n-0.000000 0.000000 0.334760 Cl\n0.665240 0.000000 -0.000000 Cl\n0.125996 0.500000 0.874004 Cl\n0.500000 0.125996 0.874004 Cl\n0.125996 0.125996 0.500000 Cl\n0.125996 0.500000 0.125996 Cl\n0.500000 0.874004 0.125996 Cl\n0.125996 0.874004 0.500000 Cl\n0.874004 0.500000 0.125996 Cl\n0.500000 0.125996 0.125996 Cl\n0.874004 0.125996 0.500000 Cl\n0.874004 0.500000 0.874004 Cl\n0.500000 0.874004 0.874004 Cl\n0.874004 0.874004 0.500000 Cl\n0.322706 0.500000 0.677294 Cl\n0.500000 0.322706 0.677294 Cl\n0.322706 0.322706 0.500000 Cl\n0.322706 0.500000 0.322706 Cl\n0.500000 0.677294 0.322706 Cl\n0.322706 0.677294 0.500000 Cl\n0.677294 0.500000 0.322706 Cl\n0.500000 0.322706 0.322706 Cl\n0.677294 0.322706 0.500000 Cl\n0.677294 0.500000 0.677294 Cl\n0.500000 0.677294 0.677294 Cl\n0.677294 0.677294 0.500000 Cl\n0.212612 0.317058 -0.000000 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0.813500 O\n0.813500 0.813500 0.689772 O\n0.813500 0.689772 0.813500 O\n0.689772 0.813500 0.186500 O\n0.813500 0.813500 0.310228 O\n0.813500 0.689772 0.186500 O\n0.689772 0.186500 0.813500 O\n0.813500 0.186500 0.689772 O\n0.813500 0.310228 0.813500 O\n0.310228 0.813500 0.813500 O\n0.186500 0.813500 0.689772 O\n0.186500 0.689772 0.813500 O\n0.310228 0.186500 0.186500 O\n0.186500 0.186500 0.310228 O\n0.186500 0.310228 0.186500 O\n",
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"elements": [
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"density": 5.314972826892409,
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"formula_full": "Cu24 Ag9 Pb26 Cl62 O48",
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"energy": -702.5863506,
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"updated_at": "2021-11-28T01:35:37.043000Z",
"spacegroup": 221
},
{
"id": "mp-680077",
"created_at": "2022-09-04T14:43:21.635971Z",
"structure_string": "Ta48 Br120\n1.0\n-10.859909 10.859909 10.859909\n10.859909 -10.859909 10.859909\n10.859909 10.859909 -10.859909\nTa Br\n48 120\ndirect\n0.396113 0.983623 0.524400 Ta\n0.412490 0.016377 0.040777 Ta\n0.024400 0.483623 0.896113 Ta\n0.959223 0.871714 0.975600 Ta\n0.371714 0.412490 0.896113 Ta\n0.483623 0.087510 0.459223 Ta\n0.475600 0.603887 0.016377 Ta\n0.896113 0.371714 0.412490 Ta\n0.524400 0.628286 0.540777 Ta\n0.540777 0.524400 0.628286 Ta\n0.087510 0.128286 0.603887 Ta\n0.896113 0.024400 0.483623 Ta\n0.871714 0.396113 0.912490 Ta\n0.912490 0.540777 0.516377 Ta\n0.396113 0.912490 0.871714 Ta\n0.959223 0.587510 0.983623 Ta\n0.371714 0.459223 0.475600 Ta\n0.524400 0.396113 0.983623 Ta\n0.040777 0.412490 0.016377 Ta\n0.983623 0.959223 0.587510 Ta\n0.483623 0.896113 0.024400 Ta\n0.983623 0.524400 0.396113 Ta\n0.628286 0.587510 0.103887 Ta\n0.087510 0.459223 0.483623 Ta\n0.628286 0.540777 0.524400 Ta\n0.103887 0.628286 0.587510 Ta\n0.516377 0.103887 0.975600 Ta\n0.871714 0.975600 0.959223 Ta\n0.024400 0.040777 0.128286 Ta\n0.603887 0.087510 0.128286 Ta\n0.128286 0.603887 0.087510 Ta\n0.040777 0.128286 0.024400 Ta\n0.603887 0.016377 0.475600 Ta\n0.975600 0.516377 0.103887 Ta\n0.516377 0.912490 0.540777 Ta\n0.975600 0.959223 0.871714 Ta\n0.128286 0.024400 0.040777 Ta\n0.459223 0.483623 0.087510 Ta\n0.103887 0.975600 0.516377 Ta\n0.912490 0.871714 0.396113 Ta\n0.587510 0.983623 0.959223 Ta\n0.459223 0.475600 0.371714 Ta\n0.016377 0.040777 0.412490 Ta\n0.475600 0.371714 0.459223 Ta\n0.540777 0.516377 0.912490 Ta\n0.587510 0.103887 0.628286 Ta\n0.412490 0.896113 0.371714 Ta\n0.016377 0.475600 0.603887 Ta\n0.293397 0.372718 0.979515 Br\n0.607104 0.553552 0.803552 Br\n0.628483 0.394849 0.487904 Br\n0.371517 0.605151 0.512096 Br\n0.946448 0.892896 0.696448 Br\n0.105151 0.871517 0.012096 Br\n0.392896 0.446448 0.196448 Br\n0.479515 0.106798 0.686119 Br\n0.128483 0.987904 0.894849 Br\n0.686119 0.706603 0.579321 Br\n0.393202 0.872718 0.579321 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"elements": [
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],
"chemical_system": "Br-Ta",
"density": 5.923026165844063,
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"volume": 5123.167435035977,
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"formula_full": "Ta48 Br120",
"formula_reduced": "Ta2Br5",
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"energy": -982.27182573,
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"updated_at": "2021-11-28T01:36:13.420000Z",
"spacegroup": 230
},
{
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"created_at": "2022-09-04T14:46:59.946688Z",
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"updated_at": "2021-11-28T01:37:48.723000Z",
"spacegroup": 14
},
{
"id": "mp-600257",
"created_at": "2022-09-04T14:42:21.102873Z",
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0.992495 Cl\n0.552978 0.222371 0.492495 Cl\n0.007505 0.052978 0.222371 Cl\n0.222371 0.007505 0.052978 Cl\n0.722371 0.492495 0.947022 Cl\n0.052978 0.222371 0.007505 Cl\n0.052978 0.277629 0.507505 Cl\n0.277629 0.992495 0.552978 Cl\n0.447022 0.777629 0.507505 Cl\n",
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"elements": [
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"volume_molar": 7.961239661355353,
"formula_full": "Ga8 H96 C32 N8 Cl24",
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"updated_at": "2021-11-28T01:35:43.017000Z",
"spacegroup": 205
},
{
"id": "mp-667373",
"created_at": "2022-09-04T14:42:40.213102Z",
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"nsites": 168,
"nelements": 2,
"elements": [
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],
"chemical_system": "O-Si",
"density": 1.7734538495981673,
"density_atomic": 0.05332502193086118,
"volume": 3150.490968720486,
"volume_molar": 11.293273855204479,
"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
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"updated_at": "2021-11-28T01:35:53.293000Z",
"spacegroup": 53
},
{
"id": "mp-1196424",
"created_at": "2022-09-04T14:48:10.617671Z",
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P\n0.696930 0.831787 0.000767 P\n0.696948 0.999240 0.831029 P\n0.696929 0.168979 0.168215 P\n0.803070 0.168980 0.000767 P\n0.803052 0.831788 0.831029 P\n0.803071 0.999236 0.168215 P\n0.196930 0.168213 0.999233 P\n0.196948 0.000760 0.168971 P\n0.196929 0.831022 0.831785 P\n0.301995 0.166646 0.666282 P\n0.301977 0.499642 0.833350 P\n0.301956 0.333705 0.500351 P\n0.698005 0.500365 0.333718 P\n0.698023 0.666292 0.166650 P\n0.698044 0.833354 0.499649 P\n0.801995 0.833354 0.333718 P\n0.801976 0.500357 0.166650 P\n0.801956 0.666295 0.499649 P\n0.198005 0.499636 0.666282 P\n0.198024 0.333707 0.833350 P\n0.198044 0.166646 0.500351 P\n0.303530 0.500112 0.332969 P\n0.303596 0.832857 0.499883 P\n0.303548 0.667028 0.167137 P\n0.696470 0.167143 0.667031 P\n0.696404 0.332973 0.500117 P\n0.696452 0.499891 0.832863 P\n0.803530 0.499888 0.667031 P\n0.803596 0.167143 0.500117 P\n0.803548 0.332972 0.832863 P\n0.196470 0.832857 0.332969 P\n0.196404 0.667027 0.499883 P\n0.196452 0.500109 0.167137 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N\n0.250000 0.774039 0.548077 N\n0.250027 0.451898 0.225943 N\n0.249973 0.774045 0.225943 N\n0.750000 0.893203 0.786406 N\n0.749972 0.893204 0.106807 N\n0.750029 0.213603 0.106807 N\n0.250000 0.106797 0.213594 N\n0.250028 0.786397 0.893193 N\n0.249971 0.106796 0.893193 N\n",
"nsites": 168,
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"elements": [
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"P",
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],
"chemical_system": "Cd-N-P",
"density": 4.623972221248022,
"density_atomic": 0.08460759469824543,
"volume": 1985.6373485048848,
"volume_molar": 7.1177307208390435,
"formula_full": "Cd24 P48 N96",
"formula_reduced": "Cd(PN2)2",
"formula_anonymous": "AB2C4",
"energy": -1147.23046699,
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"energy_uncorrected": -1112.57446699,
"band_gap": 1.2364000000000006,
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"total_magnetization": 0.0011312,
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"updated_at": "2021-11-28T01:38:29.796000Z",
"spacegroup": 182
}
]
}