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{
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{
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"structure_string": "Tb12 Ge36 Rh60\n1.0\n0.000000 0.000000 -3.935618\n-11.378714 -19.708511 0.000000\n-11.378714 19.708511 0.000000\nTb Ge Rh\n12 36 60\ndirect\n0.750000 0.734571 0.770189 Tb\n0.250000 0.265429 0.229811 Tb\n0.750000 0.035619 0.265429 Tb\n0.250000 0.964381 0.734571 Tb\n0.750000 0.229811 0.964381 Tb\n0.250000 0.770189 0.035619 Tb\n0.750000 0.384156 0.524622 Tb\n0.250000 0.615844 0.475378 Tb\n0.750000 0.140466 0.615844 Tb\n0.250000 0.859534 0.384156 Tb\n0.750000 0.475378 0.859534 Tb\n0.250000 0.524622 0.140466 Tb\n0.750000 0.888949 0.062866 Ge\n0.250000 0.111051 0.937134 Ge\n0.750000 0.173917 0.111051 Ge\n0.250000 0.826083 0.888949 Ge\n0.750000 0.937134 0.826083 Ge\n0.250000 0.062866 0.173917 Ge\n0.750000 0.638394 0.165022 Ge\n0.250000 0.361606 0.834978 Ge\n0.750000 0.526629 0.361606 Ge\n0.250000 0.473371 0.638394 Ge\n0.750000 0.834978 0.473371 Ge\n0.250000 0.165022 0.526629 Ge\n0.750000 0.779071 0.266923 Ge\n0.250000 0.220929 0.733077 Ge\n0.750000 0.487852 0.220929 Ge\n0.250000 0.512148 0.779071 Ge\n0.750000 0.733077 0.512148 Ge\n0.250000 0.266923 0.487852 Ge\n0.750000 0.739405 0.124023 Ge\n0.250000 0.260595 0.875977 Ge\n0.750000 0.384618 0.260595 Ge\n0.250000 0.615382 0.739405 Ge\n0.750000 0.875977 0.615382 Ge\n0.250000 0.124023 0.384618 Ge\n0.750000 0.984376 0.414888 Ge\n0.250000 0.015624 0.585112 Ge\n0.750000 0.430512 0.015624 Ge\n0.250000 0.569488 0.984376 Ge\n0.750000 0.585112 0.569488 Ge\n0.250000 0.414888 0.430512 Ge\n0.750000 0.683174 0.917737 Ge\n0.250000 0.316826 0.082263 Ge\n0.750000 0.234563 0.316826 Ge\n0.250000 0.765437 0.683174 Ge\n0.750000 0.082263 0.765437 Ge\n0.250000 0.917737 0.234563 Ge\n0.750000 0.744601 0.353619 Rh\n0.250000 0.255399 0.646381 Rh\n0.750000 0.609018 0.255399 Rh\n0.250000 0.390982 0.744601 Rh\n0.750000 0.646381 0.390982 Rh\n0.250000 0.353619 0.609018 Rh\n0.750000 0.446808 0.696529 Rh\n0.250000 0.553192 0.303471 Rh\n0.750000 0.249721 0.553192 Rh\n0.250000 0.750279 0.446808 Rh\n0.750000 0.303471 0.750279 Rh\n0.250000 0.696529 0.249721 Rh\n0.750000 0.859839 0.154473 Rh\n0.250000 0.140161 0.845527 Rh\n0.750000 0.294634 0.140161 Rh\n0.250000 0.705366 0.859839 Rh\n0.750000 0.845527 0.705366 Rh\n0.250000 0.154473 0.294634 Rh\n0.750000 0.957778 0.506226 Rh\n0.250000 0.042222 0.493774 Rh\n0.750000 0.548448 0.042222 Rh\n0.250000 0.451552 0.957778 Rh\n0.750000 0.493774 0.451552 Rh\n0.250000 0.506226 0.548448 Rh\n0.750000 0.591574 0.798395 Rh\n0.250000 0.408426 0.201605 Rh\n0.750000 0.206820 0.408426 Rh\n0.250000 0.793180 0.591574 Rh\n0.750000 0.201605 0.793180 Rh\n0.250000 0.798395 0.206820 Rh\n0.750000 0.802185 0.943438 Rh\n0.250000 0.197815 0.056562 Rh\n0.750000 0.141253 0.197815 Rh\n0.250000 0.858747 0.802185 Rh\n0.750000 0.056562 0.858747 Rh\n0.250000 0.943438 0.141253 Rh\n0.750000 0.899553 0.294341 Rh\n0.250000 0.100447 0.705659 Rh\n0.750000 0.394788 0.100447 Rh\n0.250000 0.605212 0.899553 Rh\n0.750000 0.705659 0.605212 Rh\n0.250000 0.294341 0.394788 Rh\n0.750000 0.910924 0.917668 Rh\n0.250000 0.089076 0.082332 Rh\n0.750000 0.006744 0.089076 Rh\n0.250000 0.993256 0.910924 Rh\n0.750000 0.082332 0.993256 Rh\n0.250000 0.917668 0.006744 Rh\n0.750000 0.551688 0.657435 Rh\n0.250000 0.448312 0.342565 Rh\n0.750000 0.105747 0.448312 Rh\n0.250000 0.894253 0.551688 Rh\n0.750000 0.342565 0.894253 Rh\n0.250000 0.657435 0.105747 Rh\n0.750000 0.648324 0.004386 Rh\n0.250000 0.351676 0.995614 Rh\n0.750000 0.356063 0.351676 Rh\n0.250000 0.643937 0.648324 Rh\n0.750000 0.995614 0.643937 Rh\n0.250000 0.004386 0.356063 Rh\n",
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"volume": 1765.1837862567043,
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"formula_full": "Tb12 Ge36 Rh60",
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{
"id": "mp-807",
"created_at": "2022-09-04T14:43:11.585325Z",
"structure_string": "Np1 Te1\n1.0\n0.000000 3.110114 3.110114\n3.110114 0.000000 3.110114\n3.110114 3.110114 0.000000\nNp Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Np\n0.500000 0.500000 0.500000 Te\n",
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{
"id": "mp-30465",
"created_at": "2022-09-04T14:47:17.964946Z",
"structure_string": "Y1 Bi1 Pd2\n1.0\n0.000000 3.479859 3.479859\n3.479859 0.000000 3.479859\n3.479859 3.479859 0.000000\nY Bi Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Bi\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
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{
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"structure_string": "Bi8 Au2\n1.0\n0.000000 5.544465 5.544465\n5.544465 0.000000 5.544465\n5.544465 5.544465 0.000000\nBi Au\n8 2\ndirect\n0.398206 0.398206 0.398206 Bi\n0.398206 0.398206 0.805382 Bi\n0.398206 0.805383 0.398206 Bi\n0.851794 0.851794 0.444618 Bi\n0.851794 0.851794 0.851794 Bi\n0.805382 0.398206 0.398206 Bi\n0.851794 0.444618 0.851794 Bi\n0.444617 0.851794 0.851794 Bi\n0.000000 0.000000 0.000000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
"id": "mp-865977",
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{
"id": "mp-1197660",
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"structure_string": "Hf12 Mn12 Ge24\n1.0\n8.076995 0.000000 0.000000\n0.000000 9.207311 0.000000\n0.000000 0.000000 10.082719\nHf Mn Ge\n12 12 24\ndirect\n0.242122 0.828076 0.453491 Hf\n0.242122 0.171924 0.546509 Hf\n0.757878 0.328076 0.046509 Hf\n0.757878 0.671924 0.953491 Hf\n0.757878 0.171924 0.546509 Hf\n0.757878 0.828076 0.453491 Hf\n0.242122 0.671924 0.953491 Hf\n0.242122 0.328076 0.046509 Hf\n0.000000 0.834720 0.179450 Hf\n0.000000 0.165280 0.820550 Hf\n0.000000 0.334720 0.320550 Hf\n0.000000 0.665280 0.679450 Hf\n0.249920 0.589944 0.250965 Mn\n0.249920 0.410056 0.749035 Mn\n0.750080 0.089944 0.249035 Mn\n0.750080 0.910056 0.750965 Mn\n0.750080 0.410056 0.749035 Mn\n0.750080 0.589944 0.250965 Mn\n0.249920 0.910056 0.750965 Mn\n0.249920 0.089944 0.249035 Mn\n0.246290 0.500000 0.500000 Mn\n0.753710 0.000000 0.000000 Mn\n0.753710 0.500000 0.500000 Mn\n0.246290 0.000000 0.000000 Mn\n0.342876 0.839056 0.183529 Ge\n0.342876 0.160944 0.816471 Ge\n0.657124 0.339056 0.316471 Ge\n0.657124 0.660944 0.683529 Ge\n0.657124 0.160944 0.816471 Ge\n0.657124 0.839056 0.183529 Ge\n0.342876 0.660944 0.683529 Ge\n0.342876 0.339056 0.316471 Ge\n0.500000 0.548451 0.121456 Ge\n0.500000 0.451549 0.878544 Ge\n0.500000 0.048451 0.378544 Ge\n0.500000 0.951549 0.621456 Ge\n0.000000 0.540332 0.121237 Ge\n0.000000 0.459668 0.878763 Ge\n0.000000 0.040332 0.378763 Ge\n0.000000 0.959668 0.621237 Ge\n0.500000 0.629625 0.402875 Ge\n0.500000 0.370375 0.597125 Ge\n0.500000 0.129625 0.097125 Ge\n0.500000 0.870375 0.902875 Ge\n0.000000 0.630076 0.397772 Ge\n0.000000 0.369924 0.602228 Ge\n0.000000 0.130076 0.102228 Ge\n0.000000 0.869924 0.897772 Ge\n",
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{
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"structure_string": "Tm3 Si6 Pd20\n1.0\n0.000000 6.138459 6.138459\n6.138459 0.000000 6.138459\n6.138459 6.138459 0.000000\nTm Si Pd\n3 6 20\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.000000 0.000000 0.000000 Tm\n0.731986 0.268013 0.268014 Si\n0.268013 0.731987 0.731986 Si\n0.268014 0.731986 0.268013 Si\n0.731986 0.268014 0.731986 Si\n0.268014 0.268014 0.731986 Si\n0.731986 0.731987 0.268014 Si\n0.382419 0.382419 0.382419 Pd\n0.617581 0.617581 0.617581 Pd\n0.382419 0.382419 0.852742 Pd\n0.382419 0.852742 0.382419 Pd\n0.617581 0.617581 0.147258 Pd\n0.617581 0.147258 0.617581 Pd\n0.852742 0.382419 0.382419 Pd\n0.147258 0.617581 0.617581 Pd\n0.344896 0.000000 0.000000 Pd\n0.655104 0.000000 0.000000 Pd\n0.000000 0.344896 0.655104 Pd\n0.000000 0.655104 0.344896 Pd\n0.000000 0.344896 0.000000 Pd\n0.655104 0.000000 0.344896 Pd\n0.000000 0.655104 0.000000 Pd\n0.344896 0.000000 0.655104 Pd\n0.000000 0.000000 0.344896 Pd\n0.000000 0.000000 0.655104 Pd\n0.655104 0.344896 0.000000 Pd\n0.344896 0.655104 0.000000 Pd\n",
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{
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"elements": [
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"As"
],
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"volume_molar": 14.39754542381471,
"formula_full": "U2 Sb2 As2",
"formula_reduced": "USbAs",
"formula_anonymous": "ABC",
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"formation_energy": null,
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"energy_uncorrected": -43.19690361,
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"updated_at": "2021-11-28T01:35:34.816000Z",
"spacegroup": 129
},
{
"id": "mp-1208196",
"created_at": "2022-09-04T14:44:58.056520Z",
"structure_string": "Y4 Rh6 Pb19\n1.0\n-5.872355 5.872355 5.872355\n5.872355 -5.872355 5.872355\n5.872355 5.872355 -5.872355\nY Rh Pb\n4 6 19\ndirect\n0.649600 0.649600 0.649600 Y\n0.350400 0.000000 0.000000 Y\n0.000000 0.350400 0.000000 Y\n0.000000 0.000000 0.350400 Y\n0.380299 0.880299 0.500000 Rh\n0.619701 0.119701 0.500000 Rh\n0.880299 0.500000 0.380299 Rh\n0.119701 0.500000 0.619701 Rh\n0.500000 0.380299 0.880299 Rh\n0.500000 0.619701 0.119701 Rh\n0.699526 0.699526 0.000000 Pb\n0.300474 0.300474 0.000000 Pb\n0.699526 0.000000 0.699526 Pb\n0.300474 0.000000 0.300474 Pb\n0.000000 0.699526 0.699526 Pb\n0.000000 0.300474 0.300474 Pb\n0.000000 0.000000 0.000000 Pb\n0.361121 0.595317 0.327762 Pb\n0.638879 0.966641 0.234196 Pb\n0.732445 0.404683 0.765804 Pb\n0.595317 0.327762 0.361121 Pb\n0.267555 0.033359 0.672238 Pb\n0.966641 0.234196 0.638879 Pb\n0.404683 0.765804 0.732445 Pb\n0.033359 0.672238 0.267555 Pb\n0.327762 0.361121 0.595317 Pb\n0.765804 0.732445 0.404683 Pb\n0.672238 0.267555 0.033359 Pb\n0.234196 0.638879 0.966641 Pb\n",
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"elements": [
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"Rh",
"Pb"
],
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"density_atomic": 0.03580148991164974,
"volume": 810.0221547082444,
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"formula_full": "Y4 Rh6 Pb19",
"formula_reduced": "Y4Rh6Pb19",
"formula_anonymous": "A4B6C19",
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"updated_at": "2021-11-28T01:36:48.592000Z",
"spacegroup": 197
},
{
"id": "mp-867372",
"created_at": "2022-09-04T14:41:12.004982Z",
"structure_string": "Th1 Cd1 Ag2\n1.0\n0.000000 3.588438 3.588438\n3.588438 0.000000 3.588438\n3.588438 3.588438 0.000000\nTh Cd Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Th",
"Cd",
"Ag"
],
"chemical_system": "Ag-Cd-Th",
"density": 10.065482380860372,
"density_atomic": 0.0432826312455797,
"volume": 92.41582327341769,
"volume_molar": 13.913527405095133,
"formula_full": "Th1 Cd1 Ag2",
"formula_reduced": "ThCdAg2",
"formula_anonymous": "ABC2",
"energy": -14.63698814,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -14.63698814,
"band_gap": 0.0,
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"total_magnetization": 0.0001211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.625000Z",
"spacegroup": 225
}
]
}