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{
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{
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{
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{
"id": "mp-866813",
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"structure_string": "Ca16 Sn8 S32\n1.0\n7.170775 0.000000 0.000000\n0.000000 11.782636 0.000000\n0.000000 0.000000 16.807509\nCa Sn S\n16 8 32\ndirect\n0.771880 0.994839 0.123252 Ca\n0.228120 0.494839 0.876748 Ca\n0.271880 0.494839 0.376748 Ca\n0.728120 0.994839 0.623252 Ca\n0.807301 0.882616 0.380054 Ca\n0.192699 0.382616 0.619946 Ca\n0.307301 0.382616 0.119946 Ca\n0.692699 0.882616 0.880054 Ca\n0.818539 0.631416 0.188030 Ca\n0.181461 0.131416 0.811970 Ca\n0.318539 0.131416 0.311970 Ca\n0.681461 0.631416 0.688030 Ca\n0.790066 0.245156 0.449381 Ca\n0.209934 0.745156 0.550619 Ca\n0.290066 0.745156 0.050619 Ca\n0.709934 0.245156 0.949381 Ca\n0.719199 0.602798 0.471520 Sn\n0.280801 0.102798 0.528480 Sn\n0.219199 0.102798 0.028480 Sn\n0.780801 0.602798 0.971520 Sn\n0.811611 0.274560 0.236179 Sn\n0.188389 0.774560 0.763821 Sn\n0.311611 0.774560 0.263821 Sn\n0.688389 0.274560 0.736179 Sn\n0.525765 0.934860 0.259977 S\n0.474235 0.434860 0.740023 S\n0.025765 0.434860 0.240023 S\n0.974235 0.934860 0.759977 S\n0.546917 0.462126 0.982340 S\n0.453083 0.962126 0.017660 S\n0.046917 0.962126 0.517660 S\n0.953083 0.462126 0.482340 S\n0.545147 0.325580 0.322827 S\n0.454853 0.825580 0.677173 S\n0.045147 0.825580 0.177173 S\n0.954853 0.325580 0.822827 S\n0.569367 0.043375 0.466799 S\n0.430633 0.543375 0.533201 S\n0.069367 0.543375 0.033201 S\n0.930633 0.043375 0.966799 S\n0.641308 0.665727 0.340861 S\n0.358692 0.165727 0.659139 S\n0.141308 0.165727 0.159139 S\n0.858692 0.665727 0.840861 S\n0.638193 0.224954 0.118743 S\n0.361807 0.724954 0.881257 S\n0.138193 0.724954 0.381257 S\n0.861807 0.224954 0.618743 S\n0.694820 0.766810 0.047478 S\n0.305180 0.266810 0.952522 S\n0.194820 0.266810 0.452522 S\n0.805180 0.766810 0.547478 S\n0.912437 0.110984 0.317882 S\n0.087563 0.610984 0.682118 S\n0.412437 0.610984 0.182118 S\n0.587563 0.110984 0.817882 S\n",
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"formula_full": "Ca16 Sn8 S32",
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"updated_at": "2021-11-28T01:38:27.502000Z",
"spacegroup": 33
},
{
"id": "mp-1106269",
"created_at": "2022-09-04T14:47:59.956440Z",
"structure_string": "Dy4 Sn10 Rh6\n1.0\n2.199006 -13.275016 0.000000\n2.199006 13.275016 0.000000\n0.000000 0.000000 7.334535\nDy Sn Rh\n4 10 6\ndirect\n0.172948 0.827052 0.755298 Dy\n0.827052 0.172948 0.255298 Dy\n0.475926 0.524074 0.736687 Dy\n0.524074 0.475926 0.236687 Dy\n0.880544 0.119456 0.730575 Sn\n0.119456 0.880544 0.230575 Sn\n0.704640 0.295360 0.050075 Sn\n0.295360 0.704640 0.550075 Sn\n0.596319 0.403681 0.614501 Sn\n0.403681 0.596319 0.114501 Sn\n0.952305 0.047695 0.397334 Sn\n0.047695 0.952305 0.897334 Sn\n0.290618 0.709382 0.977313 Sn\n0.709382 0.290618 0.477313 Sn\n0.050162 0.949838 0.518898 Rh\n0.949838 0.050162 0.018898 Rh\n0.776545 0.223455 0.764948 Rh\n0.223455 0.776545 0.264948 Rh\n0.394143 0.605857 0.482370 Rh\n0.605857 0.394143 0.982370 Rh\n",
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"elements": [
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"Sn",
"Rh"
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"density": 9.518180234797462,
"density_atomic": 0.046705276460172813,
"volume": 428.21714195514255,
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"formula_full": "Dy4 Sn10 Rh6",
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"formula_anonymous": "A2B3C5",
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"updated_at": "2021-11-28T01:38:28.121000Z",
"spacegroup": 36
},
{
"id": "mp-1178810",
"created_at": "2022-09-04T14:47:57.566384Z",
"structure_string": "V16 Ir16\n1.0\n5.567402 6.632785 0.000000\n-5.567402 6.632785 0.000000\n0.000000 2.768874 6.037367\nV Ir\n16 16\ndirect\n0.004575 0.264306 0.280752 V\n0.264306 0.004575 0.280752 V\n0.757765 0.517652 0.262686 V\n0.517652 0.757765 0.262686 V\n0.866156 0.133844 0.000000 V\n0.133844 0.866156 0.000000 V\n0.614781 0.385219 0.000000 V\n0.385219 0.614781 0.000000 V\n0.123239 0.373319 0.508130 V\n0.373319 0.123239 0.508130 V\n0.876761 0.626681 0.491870 V\n0.626681 0.876761 0.491870 V\n0.735694 0.995425 0.719248 V\n0.995425 0.735694 0.719248 V\n0.482348 0.242235 0.737314 V\n0.242235 0.482348 0.737314 V\n0.313627 0.313627 0.120281 Ir\n0.047524 0.047524 0.650602 Ir\n0.827272 0.827272 0.090692 Ir\n0.557500 0.557500 0.631146 Ir\n0.442500 0.442500 0.368854 Ir\n0.172728 0.172728 0.909308 Ir\n0.952476 0.952476 0.349398 Ir\n0.686373 0.686373 0.879719 Ir\n0.071892 0.569430 0.104092 Ir\n0.569430 0.071892 0.104092 Ir\n0.800276 0.304552 0.641457 Ir\n0.304552 0.800276 0.641457 Ir\n0.199724 0.695448 0.358543 Ir\n0.695448 0.199724 0.358543 Ir\n0.928108 0.430570 0.895908 Ir\n0.430570 0.928108 0.895908 Ir\n",
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"elements": [
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"Ir"
],
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"density": 14.488801495890893,
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"volume": 445.8882965472265,
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"formula_full": "V16 Ir16",
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{
"id": "mp-770454",
"created_at": "2022-09-04T14:47:57.569771Z",
"structure_string": "La4 Ti6 O18\n1.0\n6.053263 0.000000 0.000000\n0.000000 8.027509 0.000000\n0.000000 3.105878 8.195165\nLa Ti O\n4 6 18\ndirect\n0.249160 0.788136 0.747919 La\n0.750023 0.805581 0.107457 La\n0.250023 0.194419 0.892543 La\n0.749160 0.211864 0.252081 La\n0.250315 0.924240 0.312385 Ti\n0.750292 0.491663 0.829269 Ti\n0.521228 0.514856 0.493012 Ti\n0.021228 0.485144 0.506988 Ti\n0.250292 0.508337 0.170731 Ti\n0.750315 0.075760 0.687615 Ti\n0.753939 0.000210 0.522005 O\n0.005165 0.001687 0.183427 O\n0.492166 0.004322 0.179383 O\n0.749621 0.631111 0.948156 O\n0.252915 0.671292 0.414625 O\n0.742505 0.670354 0.417807 O\n0.014879 0.539591 0.710453 O\n0.484128 0.533653 0.712135 O\n0.254301 0.735050 0.035809 O\n0.754301 0.264950 0.964191 O\n0.984128 0.466347 0.287865 O\n0.514879 0.460409 0.289547 O\n0.242505 0.329646 0.582193 O\n0.752915 0.328708 0.585375 O\n0.249621 0.368889 0.051844 O\n0.992166 0.995678 0.820617 O\n0.505165 0.998313 0.816573 O\n0.253939 0.999790 0.477995 O\n",
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"volume": 398.22456500408003,
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"formula_full": "La4 Ti6 O18",
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{
"id": "mp-1068664",
"created_at": "2022-09-04T14:47:57.576445Z",
"structure_string": "Th1 Co1 Si3\n1.0\n-2.087713 2.087713 4.740928\n2.087713 -2.087713 4.740928\n2.087713 2.087713 -4.740928\nTh Co Si\n1 1 3\ndirect\n0.002477 0.002477 0.000000 Th\n0.663960 0.663960 0.000000 Co\n0.424641 0.424641 0.000000 Si\n0.261961 0.761961 0.500000 Si\n0.761961 0.261961 0.500000 Si\n",
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"formula_full": "Th1 Co1 Si3",
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},
{
"id": "mp-1212154",
"created_at": "2022-09-04T14:47:57.588341Z",
"structure_string": "La46 Cd8 Ir14\n1.0\n5.093696 -8.822540 0.000000\n5.093696 8.822540 0.000000\n0.000000 0.000000 23.092349\nLa Cd Ir\n46 8 14\ndirect\n0.206779 0.413557 0.718868 La\n0.206779 0.793221 0.718868 La\n0.793221 0.586443 0.218868 La\n0.586443 0.793221 0.718868 La\n0.793221 0.206779 0.218868 La\n0.413557 0.206779 0.218868 La\n0.793216 0.586431 0.947755 La\n0.793216 0.206784 0.947755 La\n0.206784 0.413569 0.447755 La\n0.413569 0.206784 0.947755 La\n0.206784 0.793216 0.447755 La\n0.586431 0.793216 0.447755 La\n0.208330 0.416661 0.990420 La\n0.208330 0.791670 0.990420 La\n0.791670 0.583339 0.490420 La\n0.583339 0.791670 0.990420 La\n0.791670 0.208330 0.490420 La\n0.416661 0.208330 0.490420 La\n0.872248 0.744495 0.634973 La\n0.872248 0.127752 0.634973 La\n0.127752 0.255505 0.134973 La\n0.255505 0.127752 0.634973 La\n0.127752 0.872248 0.134973 La\n0.744495 0.872248 0.134973 La\n0.460500 0.921000 0.855646 La\n0.460500 0.539500 0.855646 La\n0.539500 0.079000 0.355646 La\n0.079000 0.539500 0.855646 La\n0.539500 0.460500 0.355646 La\n0.921000 0.460500 0.355646 La\n0.000000 0.000000 0.999725 La\n0.000000 0.000000 0.499725 La\n0.459872 0.919744 0.585776 La\n0.459872 0.540128 0.585776 La\n0.540128 0.080256 0.085776 La\n0.080256 0.540128 0.585776 La\n0.540128 0.459872 0.085776 La\n0.919744 0.459872 0.085776 La\n0.796089 0.592178 0.781754 La\n0.796089 0.203911 0.781754 La\n0.203911 0.407822 0.281754 La\n0.407822 0.203911 0.781754 La\n0.203911 0.796089 0.281754 La\n0.592178 0.796089 0.281754 La\n0.666667 0.333333 0.646429 La\n0.333333 0.666667 0.146429 La\n0.000000 0.000000 0.749615 Cd\n0.000000 0.000000 0.249615 Cd\n0.106103 0.212207 0.862916 Cd\n0.106103 0.893897 0.862916 Cd\n0.893897 0.787793 0.362916 Cd\n0.787793 0.893897 0.862916 Cd\n0.893897 0.106103 0.362916 Cd\n0.212207 0.106103 0.362916 Cd\n0.519854 0.039708 0.710753 Ir\n0.519854 0.480146 0.710753 Ir\n0.480146 0.960292 0.210752 Ir\n0.960292 0.480146 0.710753 Ir\n0.480146 0.519854 0.210752 Ir\n0.039708 0.519854 0.210752 Ir\n0.666667 0.333333 0.865604 Ir\n0.333333 0.666667 0.365604 Ir\n0.144314 0.288628 0.563061 Ir\n0.144314 0.855686 0.563061 Ir\n0.855686 0.711372 0.063061 Ir\n0.711372 0.855686 0.563061 Ir\n0.855686 0.144314 0.063061 Ir\n0.288628 0.144314 0.063061 Ir\n",
"nsites": 68,
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"density": 7.984613499199152,
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"volume": 2075.5096941719044,
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"formula_full": "La46 Cd8 Ir14",
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"energy": -392.91897972,
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{
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},
{
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},
{
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"created_at": "2022-09-04T14:47:57.597183Z",
"structure_string": "Re4 Hg4 O16\n1.0\n5.202787 0.000000 0.000000\n0.000000 5.825104 0.000000\n0.000000 5.414139 14.633875\nRe Hg O\n4 4 16\ndirect\n0.642189 0.141147 0.344047 Re\n0.357811 0.858853 0.655953 Re\n0.142189 0.858853 0.155953 Re\n0.857811 0.141147 0.844047 Re\n0.327335 0.605005 0.937954 Hg\n0.172665 0.605005 0.437954 Hg\n0.827335 0.394995 0.562046 Hg\n0.672665 0.394995 0.062046 Hg\n0.516502 0.841165 0.369106 O\n0.483498 0.158835 0.630894 O\n0.073620 0.681479 0.269741 O\n0.016502 0.158835 0.130894 O\n0.513274 0.281968 0.417083 O\n0.526053 0.111086 0.861475 O\n0.986726 0.281968 0.917083 O\n0.573620 0.318521 0.230259 O\n0.983498 0.841165 0.869106 O\n0.973947 0.111086 0.361475 O\n0.473947 0.888914 0.138525 O\n0.926380 0.318521 0.730259 O\n0.026053 0.888914 0.638525 O\n0.426380 0.681479 0.769741 O\n0.013274 0.718032 0.082917 O\n0.486726 0.718032 0.582917 O\n",
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},
{
"id": "mp-1205503",
"created_at": "2022-09-04T14:47:57.927459Z",
"structure_string": "Ta2 Sn4 S4\n1.0\n-1.658255 -2.872181 0.000000\n-1.658255 2.872181 0.000000\n0.000000 0.000000 -24.122756\nTa Sn S\n2 4 4\ndirect\n0.666667 0.333333 0.750000 Ta\n0.333333 0.666667 0.250000 Ta\n0.666667 0.333333 0.939741 Sn\n0.333333 0.666667 0.060259 Sn\n0.333333 0.666667 0.439741 Sn\n0.666667 0.333333 0.560259 Sn\n0.666667 0.333333 0.314898 S\n0.333333 0.666667 0.685102 S\n0.333333 0.666667 0.814898 S\n0.666667 0.333333 0.185102 S\n",
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"formula_full": "Ta2 Sn4 S4",
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]
}