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{
"id": "mp-27739",
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"structure_string": "As8 S8 O36\n1.0\n6.762588 0.000000 0.000000\n0.000000 6.851292 0.000000\n0.000000 1.913857 17.485195\nAs S O\n8 8 36\ndirect\n0.762034 0.797359 0.460206 As\n0.737966 0.797359 0.960206 As\n0.615408 0.684831 0.296191 As\n0.884592 0.684831 0.796191 As\n0.115408 0.315169 0.203809 As\n0.384592 0.315169 0.703809 As\n0.262034 0.202641 0.039794 As\n0.237966 0.202641 0.539794 As\n0.072034 0.779463 0.323510 S\n0.427966 0.779463 0.823510 S\n0.720260 0.350697 0.431046 S\n0.779740 0.350697 0.931046 S\n0.572034 0.220537 0.176490 S\n0.927966 0.220537 0.676490 S\n0.220260 0.649303 0.068954 S\n0.279740 0.649303 0.568954 S\n0.098765 0.978685 0.289319 O\n0.401235 0.978685 0.789319 O\n0.239455 0.647909 0.321229 O\n0.260545 0.647909 0.821229 O\n0.012694 0.781003 0.408919 O\n0.487306 0.781003 0.908919 O\n0.899065 0.679526 0.284406 O\n0.600935 0.679526 0.784406 O\n0.917164 0.286928 0.414359 O\n0.582836 0.286928 0.914359 O\n0.591224 0.202872 0.470038 O\n0.908776 0.202872 0.970038 O\n0.729964 0.523196 0.482514 O\n0.770036 0.523196 0.982514 O\n0.612252 0.434111 0.356818 O\n0.887748 0.434111 0.856818 O\n0.387184 0.170121 0.624675 O\n0.112816 0.170121 0.124675 O\n0.887184 0.829879 0.875325 O\n0.612816 0.829879 0.375325 O\n0.270036 0.476804 0.517486 O\n0.229964 0.476804 0.017486 O\n0.387748 0.565889 0.643182 O\n0.112252 0.565889 0.143182 O\n0.408776 0.797128 0.529962 O\n0.091224 0.797128 0.029962 O\n0.082836 0.713072 0.585641 O\n0.417164 0.713072 0.085641 O\n0.987306 0.218997 0.591081 O\n0.512694 0.218997 0.091081 O\n0.100935 0.320474 0.715594 O\n0.399065 0.320474 0.215594 O\n0.760545 0.352091 0.678771 O\n0.739455 0.352091 0.178771 O\n0.901235 0.021315 0.710681 O\n0.598765 0.021315 0.210681 O\n",
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"formula_full": "As8 S8 O36",
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"spacegroup": 14
},
{
"id": "mp-27304",
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"structure_string": "K2 Mn1 Cl6\n1.0\n0.000000 4.952301 4.952301\n4.952301 0.000000 4.952301\n4.952301 4.952301 0.000000\nK Mn Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Mn\n0.768835 0.231165 0.768835 Cl\n0.231165 0.231165 0.768835 Cl\n0.768835 0.768835 0.231165 Cl\n0.231165 0.768835 0.231165 Cl\n0.231165 0.768835 0.768835 Cl\n0.768835 0.231165 0.231165 Cl\n",
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"volume": 242.91318878901552,
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"formula_full": "K2 Mn1 Cl6",
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"energy": -38.82979466,
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"spacegroup": 225
},
{
"id": "mp-603640",
"created_at": "2022-09-04T14:40:36.319029Z",
"structure_string": "Ga1 As1\n1.0\n-1.484833 2.478050 2.631704\n1.484833 -2.478050 2.631704\n1.484833 2.478050 -2.631704\nGa As\n1 1\ndirect\n0.500000 0.602063 0.102063 Ga\n0.000000 0.952416 0.952416 As\n",
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"volume": 38.733318579311074,
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"updated_at": "2021-11-28T01:35:05.122000Z",
"spacegroup": 44
},
{
"id": "mp-568836",
"created_at": "2022-09-04T14:40:30.891054Z",
"structure_string": "Ba12 Ge4 I8\n1.0\n0.000000 7.135548 14.968796\n5.111417 0.000000 14.968796\n5.111417 7.135548 0.000000\nBa Ge I\n12 4 8\ndirect\n0.041259 0.458741 0.458741 Ba\n0.791259 0.208741 0.208741 Ba\n0.094073 0.588103 0.943710 Ba\n0.875885 0.306290 0.661897 Ba\n0.588103 0.094073 0.374115 Ba\n0.155927 0.661897 0.306290 Ba\n0.306290 0.875885 0.155927 Ba\n0.374115 0.943710 0.588103 Ba\n0.208741 0.791259 0.791259 Ba\n0.458741 0.041259 0.041259 Ba\n0.943710 0.374115 0.094073 Ba\n0.661897 0.155927 0.875885 Ba\n0.334105 0.334105 0.165895 Ge\n0.165895 0.165895 0.334105 Ge\n0.084105 0.084105 0.915895 Ge\n0.915895 0.915895 0.084105 Ge\n0.577314 0.577314 0.422686 I\n0.672686 0.672686 0.827314 I\n0.254041 0.254041 0.745959 I\n0.422686 0.422686 0.577314 I\n0.995959 0.995959 0.504041 I\n0.745959 0.745959 0.254041 I\n0.827314 0.827314 0.672686 I\n0.504041 0.504041 0.995959 I\n",
"nsites": 24,
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"elements": [
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"Ge",
"I"
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"chemical_system": "Ba-Ge-I",
"density": 4.4919289210374895,
"density_atomic": 0.0219799009686018,
"volume": 1091.9066484550547,
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"formula_full": "Ba12 Ge4 I8",
"formula_reduced": "Ba3GeI2",
"formula_anonymous": "AB2C3",
"energy": -85.99162084999999,
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"updated_at": "2021-11-28T01:35:03.308000Z",
"spacegroup": 70
},
{
"id": "mp-704504",
"created_at": "2022-09-04T14:40:43.361852Z",
"structure_string": "Yb4 Mn8 O20\n1.0\n5.846178 0.000000 0.000000\n0.000000 7.060213 0.000000\n0.000000 0.000000 8.462259\nYb Mn O\n4 8 20\ndirect\n0.000000 0.372765 0.670051 Yb\n0.000000 0.627235 0.329949 Yb\n0.000000 0.127235 0.170051 Yb\n0.000000 0.872765 0.829949 Yb\n0.754291 0.000000 0.500000 Mn\n0.754291 0.500000 0.000000 Mn\n0.500000 0.591093 0.652673 Mn\n0.245709 0.000000 0.500000 Mn\n0.500000 0.908907 0.152673 Mn\n0.245709 0.500000 0.000000 Mn\n0.500000 0.091093 0.847327 Mn\n0.500000 0.408907 0.347327 Mn\n0.247530 0.388940 0.206371 O\n0.287382 0.500000 0.500000 O\n0.500000 0.653366 0.087265 O\n0.000000 0.165030 0.444575 O\n0.000000 0.334970 0.944575 O\n0.752470 0.388940 0.206371 O\n0.712618 0.000000 0.000000 O\n0.247530 0.611060 0.793629 O\n0.000000 0.834970 0.555425 O\n0.712618 0.500000 0.500000 O\n0.752470 0.611060 0.793629 O\n0.287382 0.000000 0.000000 O\n0.752470 0.888940 0.293629 O\n0.247530 0.888940 0.293629 O\n0.500000 0.346634 0.912735 O\n0.752470 0.111060 0.706371 O\n0.000000 0.665030 0.055425 O\n0.247530 0.111060 0.706371 O\n0.500000 0.846634 0.587265 O\n0.500000 0.153366 0.412735 O\n",
"nsites": 32,
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"volume": 349.2819566253005,
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"formula_full": "Yb4 Mn8 O20",
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"energy": -253.93925114,
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"spacegroup": 55
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{
"id": "mp-13451",
"created_at": "2022-09-04T14:40:33.368121Z",
"structure_string": "Dy8 Sb20\n1.0\n4.233930 0.000000 0.000000\n0.000000 13.208374 0.000000\n0.000000 3.092550 14.367821\nDy Sb\n8 20\ndirect\n0.250000 0.393183 0.770458 Dy\n0.750000 0.606817 0.229542 Dy\n0.250000 0.662409 0.854948 Dy\n0.750000 0.337591 0.145052 Dy\n0.250000 0.669082 0.577630 Dy\n0.750000 0.330918 0.422370 Dy\n0.250000 0.952651 0.361603 Dy\n0.750000 0.047349 0.638397 Dy\n0.250000 0.141664 0.779246 Sb\n0.750000 0.858336 0.220754 Sb\n0.250000 0.143343 0.481674 Sb\n0.750000 0.856657 0.518326 Sb\n0.250000 0.152079 0.172601 Sb\n0.750000 0.847921 0.827399 Sb\n0.250000 0.419807 0.975354 Sb\n0.750000 0.580193 0.024646 Sb\n0.750000 0.030293 0.906222 Sb\n0.250000 0.969707 0.093778 Sb\n0.750000 0.138333 0.322620 Sb\n0.250000 0.861667 0.677380 Sb\n0.750000 0.278970 0.938303 Sb\n0.250000 0.721030 0.061697 Sb\n0.750000 0.285206 0.652903 Sb\n0.250000 0.714794 0.347097 Sb\n0.750000 0.575461 0.734518 Sb\n0.250000 0.424539 0.265482 Sb\n0.750000 0.574592 0.449133 Sb\n0.250000 0.425408 0.550867 Sb\n",
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"formula_full": "Dy8 Sb20",
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{
"id": "mp-570698",
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"structure_string": "V3 Au1\n1.0\n3.878429 0.000000 0.000000\n0.000000 3.878429 0.000000\n0.000000 0.000000 3.878429\nV Au\n3 1\ndirect\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Au\n",
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{
"id": "mp-606312",
"created_at": "2022-09-04T14:40:43.373286Z",
"structure_string": "In4 P12 H8 O40\n1.0\n9.325362 0.000000 0.000000\n0.000000 9.151634 0.000000\n0.000000 5.816459 13.007183\nIn P H O\n4 12 8 40\ndirect\n0.894930 0.068375 0.229823 In\n0.394930 0.931625 0.270177 In\n0.605070 0.068375 0.729823 In\n0.105070 0.931625 0.770177 In\n0.404826 0.839442 0.915251 P\n0.602413 0.249382 0.250267 P\n0.897587 0.249382 0.750267 P\n0.595174 0.160558 0.084749 P\n0.095174 0.839442 0.415251 P\n0.987762 0.639943 0.975324 P\n0.102413 0.750618 0.249733 P\n0.512238 0.639943 0.475324 P\n0.397587 0.750618 0.749733 P\n0.904826 0.160558 0.584749 P\n0.487762 0.360057 0.524676 P\n0.012238 0.360057 0.024676 P\n0.344016 0.774507 0.077838 H\n0.520654 0.363557 0.342839 H\n0.844016 0.225493 0.422162 H\n0.020654 0.636443 0.157161 H\n0.655984 0.225493 0.922162 H\n0.155984 0.774507 0.577838 H\n0.979346 0.363557 0.842839 H\n0.479346 0.636443 0.657161 H\n0.049489 0.601758 0.234887 O\n0.731733 0.064496 0.126524 O\n0.988849 0.101191 0.805737 O\n0.958986 0.941421 0.385262 O\n0.511151 0.101191 0.305737 O\n0.621819 0.487411 0.510198 O\n0.004119 0.280728 0.952200 O\n0.263117 0.781147 0.223109 O\n0.995881 0.719272 0.047800 O\n0.488849 0.898809 0.694263 O\n0.401652 0.737713 0.033855 O\n0.121819 0.512589 0.989802 O\n0.450511 0.601758 0.734887 O\n0.033762 0.254111 0.137735 O\n0.458986 0.058579 0.114738 O\n0.011151 0.898809 0.194263 O\n0.504119 0.719272 0.547800 O\n0.466238 0.254111 0.637735 O\n0.268267 0.935504 0.873476 O\n0.966238 0.745889 0.862265 O\n0.549489 0.398242 0.265113 O\n0.533762 0.745889 0.362265 O\n0.768267 0.064496 0.626524 O\n0.901652 0.262287 0.466145 O\n0.495881 0.280728 0.452200 O\n0.236883 0.781147 0.723109 O\n0.541014 0.941421 0.885262 O\n0.415768 0.699874 0.873091 O\n0.950511 0.398242 0.765113 O\n0.231733 0.935504 0.373476 O\n0.915768 0.300126 0.626909 O\n0.041014 0.058579 0.614738 O\n0.598348 0.262287 0.966145 O\n0.736883 0.218853 0.776891 O\n0.878181 0.487411 0.010198 O\n0.763117 0.218853 0.276891 O\n0.584232 0.300126 0.126909 O\n0.098348 0.737713 0.533855 O\n0.378181 0.512589 0.489802 O\n0.084232 0.699874 0.373091 O\n",
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{
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