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{
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{
"id": "jvasp-117141",
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"updated_at": "2022-09-04T14:38:48.268233Z",
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{
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"updated_at": "2022-09-04T14:38:48.153415Z",
"structure_string": "Ni8 Cl4 O12\n1.0\n5.683988 -0.000000 0.000000\n0.000000 6.157665 0.000000\n-0.000000 -0.000000 8.179305\nNi Cl O\n8 4 12\ndirect\n0.500000 0.000000 0.500000 Ni\n-0.000000 0.500000 -0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.307112 0.750001 0.755729 Ni\n0.807113 0.750001 0.744272 Ni\n0.692888 0.250000 0.244272 Ni\n0.192888 0.250000 0.255728 Ni\n0.670541 0.250000 0.967443 Cl\n0.170541 0.250000 0.532558 Cl\n0.329459 0.750001 0.032558 Cl\n0.829459 0.750001 0.467442 Cl\n0.054653 0.548578 0.776117 O\n0.312797 0.750001 0.522748 O\n0.812797 0.750001 0.977253 O\n0.687203 0.250000 0.477253 O\n0.187203 0.250000 0.022748 O\n0.054653 0.951423 0.776117 O\n0.554653 0.548578 0.723884 O\n0.945347 0.451423 0.223884 O\n0.445347 0.048578 0.276116 O\n0.945347 0.048578 0.223884 O\n0.445347 0.451423 0.276116 O\n0.554653 0.951423 0.723884 O\n",
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{
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"structure_string": "Ti4 Ge4 S12\n1.0\n3.491169 -0.000000 0.000000\n0.000000 9.029578 0.000000\n-0.000000 -0.000000 13.261621\nTi Ge S\n4 4 12\ndirect\n0.750000 0.346551 0.954294 Ti\n0.750000 0.846551 0.545706 Ti\n0.250000 0.653449 0.045706 Ti\n0.250000 0.153449 0.454294 Ti\n0.250000 0.068069 0.839705 Ge\n0.250000 0.568069 0.660295 Ge\n0.750000 0.931932 0.160295 Ge\n0.750000 0.431932 0.339705 Ge\n0.250000 0.678047 0.487887 S\n0.250000 0.178047 0.012113 S\n0.250000 0.264405 0.286168 S\n0.250000 0.764405 0.213832 S\n0.750000 0.735596 0.713832 S\n0.250000 0.013350 0.609198 S\n0.750000 0.986650 0.390802 S\n0.750000 0.486650 0.109198 S\n0.750000 0.821953 0.987887 S\n0.250000 0.513351 0.890802 S\n0.750000 0.235596 0.786168 S\n0.750000 0.321953 0.512113 S\n",
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{
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"structure_string": "Co4 Bi4 O12\n1.0\n5.342710 -0.000000 0.000000\n0.000000 5.513030 0.000000\n-0.000000 -0.000000 7.586729\nCo Bi O\n4 4 12\ndirect\n0.500000 0.000000 -0.000000 Co\n-0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n-0.000000 0.500000 -0.000000 Co\n0.510181 0.555292 0.250000 Bi\n0.989819 0.055292 0.250000 Bi\n0.489819 0.444708 0.750000 Bi\n0.010181 0.944708 0.750000 Bi\n0.296878 0.706580 0.541454 O\n0.203122 0.206580 0.958546 O\n0.296878 0.706580 0.958546 O\n0.203122 0.206580 0.541454 O\n0.703122 0.293420 0.458546 O\n0.083541 0.474891 0.250000 O\n0.916459 0.525109 0.750000 O\n0.583541 0.025109 0.750000 O\n0.796878 0.793420 0.458546 O\n0.416459 0.974891 0.250000 O\n0.796878 0.793420 0.041454 O\n0.703122 0.293420 0.041454 O\n",
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{
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"created_at": "2022-09-04T14:38:47.927593Z",
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"structure_string": "Tm4 Si4 Pt8\n1.0\n5.514920 0.000000 0.000000\n0.000000 6.970346 0.000000\n0.000000 0.000000 7.240912\nTm Si Pt\n4 4 8\ndirect\n0.362870 0.750000 0.024964 Tm\n0.137130 0.750000 0.524963 Tm\n0.637130 0.250000 0.975036 Tm\n0.862870 0.250000 0.475036 Tm\n0.636402 0.750000 0.380967 Si\n0.863598 0.750000 0.880966 Si\n0.363598 0.250000 0.619033 Si\n0.136402 0.250000 0.119033 Si\n0.911083 0.549340 0.185020 Pt\n0.588917 0.950661 0.685020 Pt\n0.088917 0.049339 0.814980 Pt\n0.411083 0.450661 0.314980 Pt\n0.088917 0.450661 0.814980 Pt\n0.411083 0.049339 0.314980 Pt\n0.911083 0.950661 0.185020 Pt\n0.588917 0.549340 0.685020 Pt\n",
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{
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"created_at": "2022-09-04T14:38:47.694725Z",
"updated_at": "2022-09-04T14:38:47.694748Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.924394 0.000020 -0.000023\n-0.000021 6.358216 0.000738\n0.000047 -0.001065 9.388737\nLi Mn P O\n4 4 4 16\ndirect\n0.018583 0.250012 0.666337 Li\n0.481418 0.249999 0.166337 Li\n0.981415 0.750001 0.333660 Li\n0.518585 0.749989 0.833660 Li\n0.999979 0.500017 0.000010 Mn\n0.499980 0.499978 0.499986 Mn\n0.000013 0.000016 0.999989 Mn\n0.500028 0.999977 0.500014 Mn\n0.478455 0.750004 0.179521 P\n0.021546 0.750005 0.679521 P\n0.521537 0.249997 0.820480 P\n0.978463 0.249995 0.320480 P\n0.151719 0.548530 0.618771 O\n0.348286 0.548531 0.118770 O\n0.651706 0.451471 0.881232 O\n0.848298 0.451469 0.381234 O\n0.651699 0.048520 0.881232 O\n0.848297 0.048521 0.381230 O\n0.789044 0.750002 0.144499 O\n0.583719 0.249999 0.655040 O\n0.210946 0.250001 0.855499 O\n0.289054 0.249998 0.355498 O\n0.083717 0.750002 0.844962 O\n0.416284 0.750000 0.344961 O\n0.348284 0.951480 0.118774 O\n0.916281 0.250000 0.155041 O\n0.710954 0.750000 0.644499 O\n0.151712 0.951481 0.618772 O\n",
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"structure_string": "Co4 P4 O16\n1.0\n4.536485 -0.000000 0.000000\n0.000000 5.416410 0.000000\n-0.000000 -0.000000 9.530762\nCo P O\n4 4 16\ndirect\n0.446447 0.750000 0.234315 Co\n0.946448 0.250000 0.265685 Co\n0.053553 0.750000 0.734315 Co\n0.553554 0.250000 0.765685 Co\n0.384150 0.250000 0.084823 P\n0.884150 0.750000 0.415177 P\n0.115851 0.250000 0.584823 P\n0.615851 0.750000 0.915177 P\n0.780777 0.970579 0.835448 O\n0.780777 0.529421 0.835448 O\n0.280777 0.470579 0.664551 O\n0.280777 0.029421 0.664551 O\n0.783374 0.250000 0.603216 O\n0.810013 0.750000 0.570424 O\n0.189988 0.250000 0.429575 O\n0.219224 0.470579 0.164552 O\n0.719224 0.970579 0.335448 O\n0.719224 0.529421 0.335448 O\n0.283373 0.750000 0.896783 O\n0.219224 0.029421 0.164552 O\n0.716628 0.250000 0.103217 O\n0.689988 0.750000 0.070424 O\n0.216627 0.750000 0.396783 O\n0.310013 0.250000 0.929575 O\n",
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{
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"created_at": "2022-09-04T14:38:47.426331Z",
"updated_at": "2022-09-04T14:38:47.426354Z",
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"created_at": "2022-09-04T14:38:47.450369Z",
"updated_at": "2022-09-04T14:38:47.450389Z",
"structure_string": "Er4 Al4 Pd4\n1.0\n4.394294 -0.000000 0.000000\n0.000000 6.843312 0.000000\n-0.000000 0.000000 7.759136\nEr Al Pd\n4 4 4\ndirect\n0.250000 0.031452 0.319356 Er\n0.250000 0.531452 0.180644 Er\n0.749999 0.968547 0.680644 Er\n0.749999 0.468548 0.819356 Er\n0.250000 0.145306 0.937192 Al\n0.250000 0.645306 0.562808 Al\n0.749999 0.854693 0.062808 Al\n0.749999 0.354693 0.437192 Al\n0.250000 0.269302 0.617285 Pd\n0.250000 0.769302 0.882716 Pd\n0.749999 0.730697 0.382715 Pd\n0.749999 0.230698 0.117285 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Er",
"Al",
"Pd"
],
"chemical_system": "Al-Er-Pd",
"density": 8.558875420157468,
"density_atomic": 0.051429515278568545,
"volume": 233.32905112952875,
"volume_molar": 11.709503244160494,
"formula_full": "Er4 Al4 Pd4",
"formula_reduced": "ErAlPd",
"formula_anonymous": "ABC",
"energy_above_hull": 1.0869261666666663,
"spacegroup": 62
}
]
}