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{
"id": "mp-12955",
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"structure_string": "Ho4 Ag4 Se8\n1.0\n4.264586 0.000000 0.000000\n0.000000 6.823607 0.000000\n0.000000 0.000000 13.783513\nHo Ag Se\n4 4 8\ndirect\n0.720496 0.293564 0.372623 Ho\n0.220496 0.206436 0.627377 Ho\n0.279504 0.793564 0.127377 Ho\n0.779504 0.706436 0.872623 Ho\n0.007386 0.706815 0.627150 Ag\n0.992614 0.206815 0.872850 Ag\n0.507386 0.793185 0.372850 Ag\n0.492614 0.293185 0.127150 Ag\n0.228277 0.489565 0.473309 Se\n0.728277 0.010435 0.526691 Se\n0.771723 0.989565 0.026691 Se\n0.271723 0.510435 0.973309 Se\n0.222805 0.088370 0.274342 Se\n0.277195 0.911630 0.774342 Se\n0.777195 0.588370 0.225658 Se\n0.722805 0.411630 0.725658 Se\n",
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{
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"created_at": "2022-09-04T14:41:04.284028Z",
"structure_string": "Ca4 Sn4 S12\n1.0\n3.436950 -5.952972 0.000000\n3.436950 5.952972 0.000000\n0.000000 0.000000 12.252586\nCa Sn S\n4 4 12\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.333333 0.666667 0.250000 Ca\n0.666667 0.333333 0.750000 Ca\n0.333333 0.666667 0.876577 Sn\n0.666667 0.333333 0.123423 Sn\n0.666667 0.333333 0.376577 Sn\n0.333333 0.666667 0.623423 Sn\n0.500000 0.500000 0.500000 S\n0.500000 0.000000 0.500000 S\n0.000000 0.500000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.500000 0.000000 0.000000 S\n0.000000 0.500000 0.000000 S\n0.837153 0.162847 0.250000 S\n0.837153 0.674305 0.250000 S\n0.325695 0.162847 0.250000 S\n0.162847 0.837153 0.750000 S\n0.162847 0.325695 0.750000 S\n0.674305 0.837153 0.750000 S\n",
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{
"id": "mp-30107",
"created_at": "2022-09-04T14:41:25.850712Z",
"structure_string": "Rb2 Nb8 Cl22\n1.0\n6.997218 0.000000 0.000000\n0.000000 7.033046 0.000000\n0.000000 0.000000 16.301242\nRb Nb Cl\n2 8 22\ndirect\n0.986105 0.500000 0.750000 Rb\n0.013895 0.500000 0.250000 Rb\n0.500000 0.785699 0.000000 Nb\n0.500000 0.214301 0.500000 Nb\n0.500000 0.214301 0.000000 Nb\n0.500000 0.785699 0.500000 Nb\n0.382533 0.000000 0.858683 Nb\n0.382533 0.000000 0.641317 Nb\n0.617467 0.000000 0.141317 Nb\n0.617467 0.000000 0.358683 Nb\n0.517487 0.769125 0.750000 Cl\n0.517487 0.230875 0.750000 Cl\n0.482513 0.769125 0.250000 Cl\n0.482513 0.230875 0.250000 Cl\n0.104171 0.000000 0.750000 Cl\n0.895829 0.000000 0.250000 Cl\n0.364112 0.500000 0.082464 Cl\n0.364112 0.500000 0.417536 Cl\n0.635888 0.500000 0.917536 Cl\n0.635888 0.500000 0.582464 Cl\n0.292102 0.000000 0.415176 Cl\n0.292102 0.000000 0.084824 Cl\n0.707898 0.000000 0.584824 Cl\n0.707898 0.000000 0.915176 Cl\n0.807405 0.749007 0.421134 Cl\n0.807405 0.250993 0.078866 Cl\n0.192595 0.749007 0.578866 Cl\n0.192595 0.250993 0.921134 Cl\n0.192595 0.250993 0.578866 Cl\n0.192595 0.749007 0.921134 Cl\n0.807405 0.250993 0.421134 Cl\n0.807405 0.749007 0.078866 Cl\n",
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{
"id": "mp-1094204",
"created_at": "2022-09-04T14:45:56.373543Z",
"structure_string": "Mg3 Sb3\n1.0\n1.643050 6.208711 0.000000\n-1.643050 6.208711 0.000000\n0.000000 1.837499 7.372535\nMg Sb\n3 3\ndirect\n0.999452 0.999452 0.006565 Mg\n0.946972 0.946972 0.613907 Mg\n0.667084 0.667084 0.666071 Mg\n0.591824 0.591824 0.299075 Sb\n0.333084 0.333084 0.345681 Sb\n0.294917 0.294917 0.902034 Sb\n",
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{
"id": "mp-865671",
"created_at": "2022-09-04T14:48:17.749018Z",
"structure_string": "Y2 Zn1 In1\n1.0\n0.000000 3.687463 3.687463\n3.687463 0.000000 3.687463\n3.687463 3.687463 0.000000\nY Zn In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Y\n0.250000 0.250000 0.250000 Y\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 In\n",
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{
"id": "mp-1210928",
"created_at": "2022-09-04T14:47:29.204363Z",
"structure_string": "Lu16 In4 Rh4\n1.0\n0.000000 6.700608 6.700608\n6.700608 0.000000 6.700608\n6.700608 6.700608 0.000000\nLu In Rh\n16 4 4\ndirect\n0.599558 0.599558 0.599558 Lu\n0.599558 0.599558 0.201327 Lu\n0.599558 0.201327 0.599558 Lu\n0.201327 0.599558 0.599558 Lu\n0.061444 0.438556 0.438556 Lu\n0.438556 0.061444 0.061444 Lu\n0.438556 0.061444 0.438556 Lu\n0.061444 0.438556 0.061444 Lu\n0.438556 0.438556 0.061444 Lu\n0.061444 0.061444 0.438556 Lu\n0.188270 0.811730 0.811730 Lu\n0.811730 0.188270 0.188270 Lu\n0.811730 0.188270 0.811730 Lu\n0.188270 0.811730 0.188270 Lu\n0.811730 0.811730 0.188270 Lu\n0.188270 0.188270 0.811730 Lu\n0.833818 0.833818 0.833818 In\n0.833818 0.833818 0.498546 In\n0.833818 0.498546 0.833818 In\n0.498546 0.833818 0.833818 In\n0.392760 0.392760 0.392760 Rh\n0.392760 0.392760 0.821719 Rh\n0.392760 0.821719 0.392760 Rh\n0.821719 0.392760 0.392760 Rh\n",
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{
"id": "mp-1221212",
"created_at": "2022-09-04T14:39:18.471889Z",
"structure_string": "Na8 Ca4 Sn2 P8\n1.0\n8.191233 4.724801 0.000000\n-8.191233 4.724801 0.000000\n0.000000 0.294699 7.125771\nNa Ca Sn P\n8 4 2 8\ndirect\n0.469866 0.933131 0.380457 Na\n0.933131 0.469866 0.880457 Na\n0.861315 0.715085 0.187964 Na\n0.293661 0.139309 0.224075 Na\n0.850183 0.139624 0.207488 Na\n0.139309 0.293661 0.724075 Na\n0.715085 0.861315 0.687964 Na\n0.139624 0.850183 0.707488 Na\n0.059811 0.531379 0.386950 Ca\n0.479750 0.534884 0.379276 Ca\n0.531379 0.059811 0.886950 Ca\n0.534884 0.479750 0.879276 Ca\n0.661432 0.326647 0.497636 Sn\n0.326647 0.661432 0.997636 Sn\n0.195840 0.375633 0.141178 P\n0.624826 0.807247 0.089471 P\n0.193632 0.816433 0.112276 P\n0.807247 0.624826 0.589471 P\n0.375633 0.195840 0.641178 P\n0.816433 0.193632 0.612276 P\n0.657202 0.333127 0.141356 P\n0.333127 0.657202 0.641356 P\n",
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{
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{
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{
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"structure_string": "Pu1 In1 Hg2\n1.0\n0.000000 3.687619 3.687619\n3.687619 0.000000 3.687619\n3.687619 3.687619 0.000000\nPu In Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 In\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
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"id": "mp-1026631",
"created_at": "2022-09-04T14:44:55.287668Z",
"structure_string": "Rb1 Mg14 Cd1\n1.0\n6.588831 -0.000903 0.000000\n-3.295197 5.707449 0.000000\n0.000000 0.000000 10.669748\nRb Mg Cd\n1 14 1\ndirect\n0.166702 0.333350 0.125000 Rb\n0.167102 0.333551 0.625000 Mg\n0.165612 0.832806 0.625000 Mg\n0.662727 0.324348 0.125000 Mg\n0.666735 0.334373 0.625000 Mg\n0.662727 0.838378 0.125000 Mg\n0.666735 0.832361 0.625000 Mg\n0.339421 0.159951 0.389735 Mg\n0.339421 0.159951 0.860265 Mg\n0.339421 0.679471 0.389735 Mg\n0.339421 0.679471 0.860265 Mg\n0.820201 0.160101 0.391299 Mg\n0.820201 0.160101 0.858701 Mg\n0.833842 0.666921 0.370306 Mg\n0.833842 0.666921 0.879694 Mg\n0.175892 0.837945 0.125000 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg-Rb",
"density": 2.2273130874321,
"density_atomic": 0.03987950673491527,
"volume": 401.20857327434527,
"volume_molar": 15.100840639855509,
"formula_full": "Rb1 Mg14 Cd1",
"formula_reduced": "RbMg14Cd",
"formula_anonymous": "ABC14",
"energy": -22.44082249,
"energy_per_atom": -1.402551405625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.44082249,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.16e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.061000Z",
"spacegroup": 38
}
]
}