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{
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{
"id": "mp-1023936",
"created_at": "2022-09-04T14:43:04.055195Z",
"structure_string": "W1 Se2\n1.0\n1.662806 -2.880065 0.000000\n1.662806 2.880065 0.000000\n0.000000 0.000000 17.527085\nW Se\n1 2\ndirect\n0.000000 0.000000 0.000000 W\n0.333333 0.666667 0.095876 Se\n0.333333 0.666667 0.904124 Se\n",
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{
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"updated_at": "2021-11-28T01:36:05.364000Z",
"spacegroup": 10
},
{
"id": "mp-976582",
"created_at": "2022-09-04T14:43:03.479651Z",
"structure_string": "Hf2 Sb6\n1.0\n3.248925 -5.627304 0.000000\n3.248925 5.627304 0.000000\n0.000000 0.000000 5.524485\nHf Sb\n2 6\ndirect\n0.333333 0.666667 0.750000 Hf\n0.666667 0.333333 0.250000 Hf\n0.177397 0.354793 0.250000 Sb\n0.645207 0.822603 0.250000 Sb\n0.177397 0.822603 0.250000 Sb\n0.822603 0.645207 0.750000 Sb\n0.354793 0.177397 0.750000 Sb\n0.822603 0.177397 0.750000 Sb\n",
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"formula_full": "Hf2 Sb6",
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"spacegroup": 194
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{
"id": "mp-1206054",
"created_at": "2022-09-04T14:43:03.491136Z",
"structure_string": "Er6 Fe1 Sb2\n1.0\n4.072967 -7.054586 0.000000\n4.072967 7.054586 0.000000\n0.000000 0.000000 4.108149\nEr Fe Sb\n6 1 2\ndirect\n0.235696 0.000000 0.500000 Er\n0.000000 0.235696 0.500000 Er\n0.764304 0.764304 0.500000 Er\n0.606822 0.000000 0.000000 Er\n0.000000 0.606822 0.000000 Er\n0.393178 0.393178 0.000000 Er\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.500000 Sb\n",
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{
"id": "mp-1205070",
"created_at": "2022-09-04T14:43:03.506822Z",
"structure_string": "Sc12 Mn12 Si24\n1.0\n7.871966 0.000000 0.000000\n0.000000 9.021835 0.000000\n0.000000 0.000000 9.740601\nSc Mn Si\n12 12 24\ndirect\n0.247330 0.828037 0.452269 Sc\n0.247330 0.171963 0.547731 Sc\n0.752670 0.328037 0.047731 Sc\n0.752670 0.671963 0.952269 Sc\n0.752670 0.171963 0.547731 Sc\n0.752670 0.828037 0.452269 Sc\n0.247330 0.671963 0.952269 Sc\n0.247330 0.328037 0.047731 Sc\n0.000000 0.832686 0.176347 Sc\n0.000000 0.167314 0.823653 Sc\n0.000000 0.332686 0.323653 Sc\n0.000000 0.667314 0.676347 Sc\n0.248342 0.580792 0.246047 Mn\n0.248342 0.419208 0.753953 Mn\n0.751658 0.080792 0.253953 Mn\n0.751658 0.919208 0.746047 Mn\n0.751658 0.419208 0.753953 Mn\n0.751658 0.580792 0.246047 Mn\n0.248342 0.919208 0.746047 Mn\n0.248342 0.080792 0.253953 Mn\n0.245202 0.500000 0.500000 Mn\n0.754798 0.000000 0.000000 Mn\n0.754798 0.500000 0.500000 Mn\n0.245202 0.000000 0.000000 Mn\n0.347601 0.832372 0.181841 Si\n0.347601 0.167628 0.818159 Si\n0.652399 0.332372 0.318159 Si\n0.652399 0.667628 0.681841 Si\n0.652399 0.167628 0.818159 Si\n0.652399 0.832372 0.181841 Si\n0.347601 0.667628 0.681841 Si\n0.347601 0.332372 0.318159 Si\n0.500000 0.542837 0.127900 Si\n0.500000 0.457163 0.872100 Si\n0.500000 0.042837 0.372100 Si\n0.500000 0.957163 0.627900 Si\n0.000000 0.538099 0.121685 Si\n0.000000 0.461901 0.878315 Si\n0.000000 0.038099 0.378315 Si\n0.000000 0.961901 0.621685 Si\n0.500000 0.610350 0.393467 Si\n0.500000 0.389650 0.606533 Si\n0.500000 0.110350 0.106533 Si\n0.500000 0.889650 0.893467 Si\n0.000000 0.626663 0.390267 Si\n0.000000 0.373337 0.609733 Si\n0.000000 0.126663 0.109733 Si\n0.000000 0.873337 0.890267 Si\n",
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"volume": 691.7733761645262,
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"formula_full": "Sc12 Mn12 Si24",
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{
"id": "mp-1187880",
"created_at": "2022-09-04T14:43:03.507825Z",
"structure_string": "Y2 Tm6\n1.0\n3.584643 -6.208785 0.000000\n3.584643 6.208785 0.000000\n0.000000 0.000000 5.586044\nY Tm\n2 6\ndirect\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.250000 Y\n0.165650 0.331300 0.250000 Tm\n0.668700 0.834350 0.250000 Tm\n0.165650 0.834350 0.250000 Tm\n0.834350 0.668700 0.750000 Tm\n0.331300 0.165650 0.750000 Tm\n0.834350 0.165650 0.750000 Tm\n",
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"formula_full": "Y2 Tm6",
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{
"id": "mp-675437",
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"structure_string": "Ga4 Ge4 S16\n1.0\n8.024842 8.018287 0.000000\n-8.024842 8.018287 0.000000\n0.000000 7.970570 9.538919\nGa Ge S\n4 4 16\ndirect\n0.306655 0.775640 0.136685 Ga\n0.694043 0.475753 0.362945 Ga\n0.475753 0.694043 0.862945 Ga\n0.775640 0.306655 0.636685 Ga\n0.560477 0.590506 0.130716 Ge\n0.590506 0.560477 0.630716 Ge\n0.658659 0.942883 0.869975 Ge\n0.942883 0.658659 0.369975 Ge\n0.120075 0.834574 0.255773 S\n0.266728 0.714196 0.001615 S\n0.363127 0.605000 0.281947 S\n0.729681 0.782545 0.000372 S\n0.628442 0.417218 0.242627 S\n0.515997 0.527185 0.504810 S\n0.417218 0.628442 0.742627 S\n0.466371 0.984487 0.994377 S\n0.714196 0.266728 0.501615 S\n0.605000 0.363127 0.781947 S\n0.642364 0.897397 0.718159 S\n0.527185 0.515997 0.004810 S\n0.897397 0.642364 0.218159 S\n0.782545 0.729681 0.500372 S\n0.834574 0.120075 0.755773 S\n0.984487 0.466371 0.494377 S\n",
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{
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"structure_string": "Sr4 Mg1 Mn2 Ga2 O11\n1.0\n-4.016920 3.921594 -0.089712\n-4.025596 -3.930126 -0.045743\n-3.882731 -0.049237 8.297153\nSr Mg Mn Ga O\n4 1 2 2 11\ndirect\n0.076515 0.582228 0.822471 Sr\n0.629652 0.131742 0.741429 Sr\n0.423485 0.917772 0.177529 Sr\n0.870348 0.368258 0.258571 Sr\n0.250000 0.750000 0.500000 Mg\n0.250000 0.250000 0.500000 Mn\n0.750000 0.750000 0.500000 Mn\n0.508422 0.490531 0.999774 Ga\n0.991578 0.009469 0.000226 Ga\n0.160651 0.053279 0.775084 O\n0.554683 0.663102 0.771751 O\n0.339349 0.446721 0.224916 O\n0.945317 0.836898 0.228249 O\n0.516685 0.005277 0.443986 O\n0.983315 0.494723 0.556014 O\n0.002796 0.008454 0.499082 O\n0.497204 0.491546 0.500918 O\n0.750000 0.250000 0.000000 O\n0.750000 0.750000 0.000000 O\n0.250000 0.250000 0.000000 O\n",
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{
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"structure_string": "U4 Ga2 Co4\n1.0\n7.112631 0.000000 0.000000\n0.000000 7.112631 0.000000\n0.000000 0.000000 3.365815\nU Ga Co\n4 2 4\ndirect\n0.673441 0.173441 0.500000 U\n0.326559 0.826559 0.500000 U\n0.173441 0.326559 0.500000 U\n0.826559 0.673441 0.500000 U\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.133302 0.633302 0.000000 Co\n0.866698 0.366698 0.000000 Co\n0.633302 0.866698 0.000000 Co\n0.366698 0.133302 0.000000 Co\n",
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{
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"structure_string": "Cr1 Se2\n1.0\n1.759946 -3.048315 0.000000\n1.759946 3.048315 0.000000\n0.000000 0.000000 5.889183\nCr Se\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.666667 0.333333 0.753634 Se\n0.333333 0.666667 0.246366 Se\n",
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{
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"structure_string": "Sm2 B4 Ir4\n1.0\n0.000000 4.703088 5.403740\n2.965648 0.000000 5.403740\n2.965648 4.703088 0.000000\nSm B Ir\n2 4 4\ndirect\n0.500000 0.500000 0.500000 Sm\n0.750000 0.750000 0.750000 Sm\n0.178994 0.821006 0.178994 B\n0.071006 0.428994 0.071006 B\n0.821006 0.178994 0.821006 B\n0.428994 0.071006 0.428994 B\n0.871740 0.871740 0.128260 Ir\n0.128260 0.128260 0.871740 Ir\n0.378260 0.378260 0.121740 Ir\n0.121740 0.121740 0.378260 Ir\n",
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{
"id": "mp-1197152",
"created_at": "2022-09-04T14:43:01.837874Z",
"structure_string": "Nd8 Tm8 S24\n1.0\n3.950629 0.000000 0.000000\n0.000000 11.012848 0.000000\n0.000000 4.288635 21.088615\nNd Tm S\n8 8 24\ndirect\n0.250000 0.303435 0.765477 Nd\n0.750000 0.696565 0.234523 Nd\n0.250000 0.907476 0.863127 Nd\n0.750000 0.092524 0.136873 Nd\n0.250000 0.692532 0.731848 Nd\n0.750000 0.307468 0.268152 Nd\n0.250000 0.798744 0.536366 Nd\n0.750000 0.201256 0.463634 Nd\n0.250000 0.552739 0.417040 Tm\n0.750000 0.447261 0.582960 Tm\n0.250000 0.970622 0.351791 Tm\n0.750000 0.029378 0.648209 Tm\n0.250000 0.820404 0.046497 Tm\n0.750000 0.179596 0.953503 Tm\n0.250000 0.477083 0.088474 Tm\n0.750000 0.522917 0.911526 Tm\n0.250000 0.085257 0.037577 S\n0.750000 0.914743 0.962423 S\n0.250000 0.204574 0.366570 S\n0.750000 0.795426 0.633430 S\n0.250000 0.746158 0.323711 S\n0.750000 0.253842 0.676289 S\n0.250000 0.636058 0.963756 S\n0.750000 0.363942 0.036244 S\n0.250000 0.504607 0.221010 S\n0.750000 0.495393 0.778990 S\n0.250000 0.252995 0.174288 S\n0.750000 0.747005 0.825712 S\n0.250000 0.875462 0.163922 S\n0.750000 0.124538 0.836078 S\n0.250000 0.355058 0.514753 S\n0.750000 0.644942 0.485247 S\n0.250000 0.057291 0.555086 S\n0.750000 0.942709 0.444914 S\n0.250000 0.961007 0.728706 S\n0.750000 0.038993 0.271294 S\n0.250000 0.548602 0.633448 S\n0.750000 0.451398 0.366552 S\n0.250000 0.342188 0.900350 S\n0.750000 0.657812 0.099650 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nd",
"Tm",
"S"
],
"chemical_system": "Nd-S-Tm",
"density": 5.927102398191692,
"density_atomic": 0.043595939432549455,
"volume": 917.5166430783536,
"volume_molar": 13.813535935651311,
"formula_full": "Nd8 Tm8 S24",
"formula_reduced": "NdTmS3",
"formula_anonymous": "ABC3",
"energy": -268.11191419,
"energy_per_atom": -6.70279785475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.03991419,
"band_gap": 0.6389999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022459,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.052000Z",
"spacegroup": 11
}
]
}