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{
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{
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"structure_string": "Dy4 Al4 Pt4\n1.0\n4.436672 0.000000 0.000000\n0.000000 6.890888 0.000000\n0.000000 0.000000 7.741760\nDy Al Pt\n4 4 4\ndirect\n0.250000 0.468584 0.181028 Dy\n0.750000 0.531416 0.818972 Dy\n0.750000 0.031416 0.681028 Dy\n0.250000 0.968584 0.318972 Dy\n0.250000 0.851984 0.936844 Al\n0.750000 0.148016 0.063156 Al\n0.750000 0.648016 0.436844 Al\n0.250000 0.351984 0.563156 Al\n0.250000 0.723745 0.616964 Pt\n0.750000 0.276255 0.383036 Pt\n0.750000 0.776255 0.116964 Pt\n0.250000 0.223745 0.883036 Pt\n",
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"formula_full": "Dy4 Al4 Pt4",
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},
{
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"created_at": "2022-09-04T14:43:15.062320Z",
"structure_string": "Na4 In4 Ge2 Se12\n1.0\n6.146256 4.151049 -2.089763\n6.146256 -4.151049 -2.089763\n0.007390 0.000000 -13.068527\nNa In Ge Se\n4 4 2 12\ndirect\n0.184930 0.334144 0.008790 Na\n0.334144 0.184930 0.508790 Na\n0.358596 0.725748 0.169325 Na\n0.725748 0.358596 0.669325 Na\n0.845038 0.977045 0.012197 In\n0.977045 0.845038 0.512197 In\n0.651135 0.804035 0.817310 In\n0.804035 0.651135 0.317310 In\n0.195528 0.748188 0.761519 Ge\n0.748188 0.195528 0.261519 Ge\n0.045417 0.055109 0.816524 Se\n0.055109 0.045417 0.316524 Se\n0.789694 0.302491 0.070705 Se\n0.302491 0.789694 0.570705 Se\n0.041754 0.653614 0.130843 Se\n0.653614 0.041754 0.630843 Se\n0.522156 0.967931 0.987629 Se\n0.967931 0.522156 0.487629 Se\n0.471995 0.557717 0.849011 Se\n0.557717 0.471995 0.349011 Se\n0.012355 0.545239 0.807916 Se\n0.545239 0.012355 0.307916 Se\n",
"nsites": 22,
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"formula_full": "Na4 In4 Ge2 Se12",
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"spacegroup": 9
},
{
"id": "mp-5091",
"created_at": "2022-09-04T14:43:14.799956Z",
"structure_string": "Dy1 Al8 Fe4\n1.0\n-4.348517 4.348517 2.511076\n4.348517 -4.348517 2.511076\n4.348517 4.348517 -2.511076\nDy Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.000000 0.659718 0.659718 Al\n0.340282 0.000000 0.340282 Al\n0.659718 0.000000 0.659718 Al\n0.000000 0.340282 0.340282 Al\n0.500000 0.720822 0.220822 Al\n0.500000 0.279178 0.779178 Al\n0.720822 0.500000 0.220822 Al\n0.279178 0.500000 0.779178 Al\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n",
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"volume": 189.9337719156889,
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"formula_full": "Dy1 Al8 Fe4",
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"formula_anonymous": "AB4C8",
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"spacegroup": 139
},
{
"id": "mp-1102504",
"created_at": "2022-09-04T14:43:14.800550Z",
"structure_string": "Co4 P4 W4\n1.0\n3.752314 0.000000 0.000000\n0.000000 5.787975 0.000000\n0.000000 0.000000 6.729368\nCo P W\n4 4 4\ndirect\n0.250000 0.859804 0.930830 Co\n0.250000 0.359804 0.569170 Co\n0.750000 0.140196 0.069170 Co\n0.750000 0.640196 0.430830 Co\n0.250000 0.232737 0.878848 P\n0.250000 0.732737 0.621152 P\n0.750000 0.767263 0.121152 P\n0.750000 0.267263 0.378848 P\n0.250000 0.967433 0.331452 W\n0.250000 0.467433 0.168548 W\n0.750000 0.032567 0.668548 W\n0.750000 0.532567 0.831452 W\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Co-P-W",
"density": 12.441085938376332,
"density_atomic": 0.08210718202144295,
"volume": 146.15043050516707,
"volume_molar": 7.33448720530595,
"formula_full": "Co4 P4 W4",
"formula_reduced": "CoPW",
"formula_anonymous": "ABC",
"energy": -107.24599417,
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"spacegroup": 62
},
{
"id": "mp-1196984",
"created_at": "2022-09-04T14:43:14.810110Z",
"structure_string": "Ga16 Pb8 S32\n1.0\n0.000000 10.347977 10.595052\n6.156322 0.000000 10.595052\n6.156322 10.347977 0.000000\nGa Pb S\n16 8 32\ndirect\n0.489593 0.759813 0.737069 Ga\n0.759813 0.489593 0.013525 Ga\n0.737069 0.013525 0.489593 Ga\n0.013525 0.737069 0.759813 Ga\n0.760407 0.490187 0.512931 Ga\n0.490187 0.760407 0.236475 Ga\n0.512931 0.236475 0.760407 Ga\n0.236475 0.512931 0.490187 Ga\n0.984916 0.264916 0.655398 Ga\n0.264916 0.984916 0.094770 Ga\n0.655398 0.094770 0.984916 Ga\n0.094770 0.655398 0.264916 Ga\n0.265084 0.985084 0.594602 Ga\n0.985084 0.265084 0.155230 Ga\n0.594602 0.155230 0.265084 Ga\n0.155230 0.594602 0.985084 Ga\n0.496427 0.496427 0.003573 Pb\n0.003574 0.003574 0.496426 Pb\n0.753574 0.753574 0.246426 Pb\n0.246427 0.246427 0.753574 Pb\n0.250000 0.250000 0.250000 Pb\n0.000000 0.000000 0.000000 Pb\n0.750000 0.750000 0.750000 Pb\n0.500000 0.500000 0.500000 Pb\n0.471780 0.276204 0.966130 S\n0.276204 0.471780 0.285885 S\n0.966130 0.285885 0.471780 S\n0.285885 0.966130 0.276204 S\n0.778220 0.973796 0.283870 S\n0.973796 0.778220 0.964115 S\n0.283870 0.964115 0.778220 S\n0.964115 0.283870 0.973796 S\n0.468243 0.779629 0.939502 S\n0.779628 0.468243 0.812626 S\n0.939502 0.812626 0.468243 S\n0.812626 0.939502 0.779628 S\n0.781757 0.470372 0.310498 S\n0.470372 0.781757 0.437374 S\n0.310498 0.437374 0.781757 S\n0.437374 0.310498 0.470371 S\n0.042049 0.543549 0.708125 S\n0.543549 0.042049 0.706278 S\n0.708125 0.706278 0.042049 S\n0.706278 0.708125 0.543549 S\n0.207951 0.706451 0.541875 S\n0.706451 0.207951 0.543722 S\n0.541875 0.543722 0.207951 S\n0.543722 0.541875 0.706451 S\n0.207863 0.706028 0.042140 S\n0.706028 0.207863 0.043969 S\n0.042140 0.043969 0.207863 S\n0.043969 0.042140 0.706028 S\n0.042137 0.543972 0.207860 S\n0.543972 0.042137 0.206031 S\n0.207860 0.206031 0.042137 S\n0.206031 0.207860 0.543972 S\n",
"nsites": 56,
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"elements": [
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],
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"volume": 1349.925713949747,
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"formula_full": "Ga16 Pb8 S32",
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"formula_anonymous": "AB2C4",
"energy": -263.91321678,
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"updated_at": "2021-11-28T01:36:02.465000Z",
"spacegroup": 70
},
{
"id": "mp-23396",
"created_at": "2022-09-04T14:43:14.809862Z",
"structure_string": "Mo4 N4 Cl12\n1.0\n8.068273 0.000000 0.000000\n-2.708355 8.024001 0.000000\n-2.961502 -2.623988 8.593358\nMo N Cl\n4 4 12\ndirect\n0.625325 0.849099 0.630996 Mo\n0.374675 0.150901 0.369004 Mo\n0.484650 0.443119 0.765871 Mo\n0.515350 0.556881 0.234129 Mo\n0.562591 0.670198 0.693189 N\n0.437409 0.329802 0.306811 N\n0.438193 0.293739 0.600024 N\n0.561807 0.706261 0.399976 N\n0.189400 0.460653 0.117978 Cl\n0.810600 0.539347 0.882022 Cl\n0.577238 0.728645 0.073285 Cl\n0.422762 0.271355 0.926715 Cl\n0.799293 0.523052 0.296833 Cl\n0.200707 0.476948 0.703167 Cl\n0.068742 0.108620 0.341866 Cl\n0.931258 0.891380 0.658134 Cl\n0.282475 0.931838 0.149597 Cl\n0.717525 0.068162 0.850403 Cl\n0.681766 0.151308 0.482887 Cl\n0.318234 0.848692 0.517113 Cl\n",
"nsites": 20,
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"formula_full": "Mo4 N4 Cl12",
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"spacegroup": 2
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{
"id": "mp-22239",
"created_at": "2022-09-04T14:43:21.181101Z",
"structure_string": "Ge4 Rh4\n1.0\n3.282371 0.000000 0.000000\n0.000000 5.749233 0.000000\n0.000000 0.000000 6.567262\nGe Rh\n4 4\ndirect\n0.750000 0.807282 0.438695 Ge\n0.250000 0.192718 0.561305 Ge\n0.750000 0.307282 0.061305 Ge\n0.250000 0.692718 0.938695 Ge\n0.750000 0.996021 0.796814 Rh\n0.250000 0.003979 0.203186 Rh\n0.750000 0.496021 0.703186 Rh\n0.250000 0.503979 0.296814 Rh\n",
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"density": 9.408423769518201,
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"volume": 123.93156084667211,
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"formula_full": "Ge4 Rh4",
"formula_reduced": "GeRh",
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"energy": -52.3103764,
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{
"id": "mp-1020180",
"created_at": "2022-09-04T14:44:52.277504Z",
"structure_string": "Na8 Sr4 Mg4 P8 O32\n1.0\n5.335314 0.000000 0.000000\n0.000000 9.241761 0.000000\n0.000000 0.067152 13.692957\nNa Sr Mg P O\n8 4 4 8 32\ndirect\n0.772375 0.916443 0.907326 Na\n0.272375 0.083557 0.592674 Na\n0.227625 0.083557 0.092674 Na\n0.727625 0.916443 0.407326 Na\n0.769831 0.584426 0.589686 Na\n0.269831 0.415574 0.910314 Na\n0.230169 0.415574 0.410314 Na\n0.730169 0.584426 0.089686 Na\n0.806057 0.253550 0.749975 Sr\n0.306057 0.746450 0.750025 Sr\n0.193943 0.746450 0.250025 Sr\n0.693943 0.253550 0.249975 Sr\n0.746845 0.249376 0.500847 Mg\n0.246845 0.750624 0.999153 Mg\n0.253155 0.750624 0.499153 Mg\n0.753155 0.249376 0.000847 Mg\n0.771131 0.917149 0.631738 P\n0.271131 0.082851 0.868262 P\n0.228869 0.082851 0.368262 P\n0.728869 0.917149 0.131738 P\n0.765755 0.581053 0.867333 P\n0.265755 0.418947 0.632667 P\n0.234245 0.418947 0.132667 P\n0.734245 0.581053 0.367333 P\n0.298194 0.923283 0.904291 O\n0.798194 0.076717 0.595709 O\n0.701806 0.076717 0.095709 O\n0.201806 0.923283 0.404291 O\n0.711725 0.912612 0.741242 O\n0.211725 0.087388 0.758758 O\n0.288275 0.087388 0.258758 O\n0.788275 0.912612 0.241242 O\n0.019093 0.834431 0.608311 O\n0.519093 0.165569 0.891689 O\n0.980907 0.165569 0.391689 O\n0.480907 0.834431 0.108311 O\n0.552510 0.845084 0.573771 O\n0.052510 0.154916 0.926229 O\n0.447490 0.154916 0.426229 O\n0.947490 0.845084 0.073771 O\n0.538746 0.650638 0.921953 O\n0.038746 0.349362 0.578047 O\n0.461254 0.349362 0.078047 O\n0.961254 0.650638 0.421953 O\n0.711841 0.578613 0.757298 O\n0.211841 0.421387 0.742702 O\n0.288159 0.421387 0.242702 O\n0.788159 0.578613 0.257298 O\n0.800362 0.423838 0.906988 O\n0.300362 0.576162 0.593012 O\n0.199638 0.576162 0.093012 O\n0.699638 0.423838 0.406988 O\n0.506560 0.330261 0.609108 O\n0.006560 0.669739 0.890892 O\n0.493440 0.669739 0.390892 O\n0.993440 0.330261 0.109108 O\n",
"nsites": 56,
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"elements": [
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{
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"density": 5.011863006683718,
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"formula_full": "Tl1 V5 S8",
"formula_reduced": "TlV5S8",
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{
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{
"id": "mp-569871",
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"volume": 240.15570913758356,
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"formula_full": "Tm6 Co1 Bi2",
"formula_reduced": "Tm6CoBi2",
"formula_anonymous": "AB2C6",
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]
}