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{
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"structure_string": "Pr6 Sb8 Au6\n1.0\n-5.078905 5.078905 5.078905\n5.078905 -5.078905 5.078905\n5.078905 5.078905 -5.078905\nPr Sb Au\n6 8 6\ndirect\n0.250000 0.625000 0.375000 Pr\n0.750000 0.875000 0.125000 Pr\n0.375000 0.250000 0.625000 Pr\n0.625000 0.375000 0.250000 Pr\n0.125000 0.750000 0.875000 Pr\n0.875000 0.125000 0.750000 Pr\n0.174774 0.174774 0.174774 Sb\n0.500000 0.000000 0.325226 Sb\n0.325226 0.500000 0.000000 Sb\n0.000000 0.325226 0.500000 Sb\n0.674774 0.674774 0.674774 Sb\n0.500000 0.000000 0.825226 Sb\n0.000000 0.825226 0.500000 Sb\n0.825226 0.500000 0.000000 Sb\n0.250000 0.125000 0.875000 Au\n0.750000 0.375000 0.625000 Au\n0.875000 0.250000 0.125000 Au\n0.125000 0.875000 0.250000 Au\n0.625000 0.750000 0.375000 Au\n0.375000 0.625000 0.750000 Au\n",
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{
"id": "mp-570453",
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"structure_string": "Ba8 W2 N8 Cl4\n1.0\n6.240061 0.000000 0.000000\n0.000000 8.568359 0.000000\n0.000000 1.674725 10.781642\nBa W N Cl\n8 2 8 4\ndirect\n0.750000 0.286372 0.293760 Ba\n0.750000 0.003505 0.627470 Ba\n0.750000 0.444818 0.622379 Ba\n0.750000 0.814324 0.090815 Ba\n0.250000 0.996495 0.372530 Ba\n0.250000 0.555182 0.377621 Ba\n0.250000 0.185676 0.909185 Ba\n0.250000 0.713628 0.706240 Ba\n0.750000 0.770976 0.399554 W\n0.250000 0.229024 0.600446 W\n0.250000 0.036595 0.709692 N\n0.003245 0.245478 0.498147 N\n0.503245 0.754522 0.501853 N\n0.996755 0.754522 0.501853 N\n0.750000 0.610345 0.298991 N\n0.750000 0.963405 0.290308 N\n0.496755 0.245478 0.498147 N\n0.250000 0.389655 0.701009 N\n0.250000 0.326403 0.165329 Cl\n0.750000 0.673597 0.834671 Cl\n0.250000 0.840987 0.098359 Cl\n0.750000 0.159013 0.901641 Cl\n",
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{
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"structure_string": "Ba1 Ca1 Mg14\n1.0\n6.730035 0.032672 0.000000\n-3.336722 5.779372 0.000000\n0.000000 0.000000 10.748773\nBa Ca Mg\n1 1 14\ndirect\n0.165215 0.832607 0.125000 Ba\n0.175157 0.337578 0.125000 Ca\n0.163604 0.331801 0.625000 Mg\n0.164866 0.832432 0.625000 Mg\n0.663009 0.333476 0.125000 Mg\n0.668271 0.333091 0.625000 Mg\n0.663009 0.829532 0.125000 Mg\n0.668271 0.835180 0.625000 Mg\n0.342839 0.176581 0.393093 Mg\n0.342839 0.176581 0.856907 Mg\n0.342839 0.666259 0.393093 Mg\n0.342839 0.666259 0.856907 Mg\n0.828494 0.164248 0.377399 Mg\n0.828494 0.164248 0.872601 Mg\n0.820127 0.660064 0.386823 Mg\n0.820127 0.660064 0.863177 Mg\n",
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{
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{
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{
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{
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{
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"structure_string": "Ce6 Sn12 Ru2\n1.0\n2.378327 -8.274311 0.000000\n2.378327 8.274311 0.000000\n0.000000 0.000000 13.316563\nCe Sn Ru\n6 12 2\ndirect\n0.602288 0.397712 0.250000 Ce\n0.397712 0.602288 0.750000 Ce\n0.398994 0.601006 0.405584 Ce\n0.601006 0.398994 0.594416 Ce\n0.398994 0.601006 0.094416 Ce\n0.601006 0.398994 0.905584 Ce\n0.926118 0.073882 0.924255 Sn\n0.073882 0.926118 0.075745 Sn\n0.926118 0.073882 0.575745 Sn\n0.073882 0.926118 0.424255 Sn\n0.960078 0.039922 0.250000 Sn\n0.039922 0.960078 0.750000 Sn\n0.744107 0.255894 0.433974 Sn\n0.255894 0.744106 0.566026 Sn\n0.744107 0.255894 0.066026 Sn\n0.255894 0.744106 0.933974 Sn\n0.232359 0.767641 0.250000 Sn\n0.767641 0.232359 0.750000 Sn\n0.801539 0.198461 0.250000 Ru\n0.198461 0.801539 0.750000 Ru\n",
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"formula_reduced": "Ce3Sn6Ru",
"formula_anonymous": "AB3C6",
"energy": -113.52139784,
"energy_per_atom": -5.676069892,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.52139784,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0121256,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.157000Z",
"spacegroup": 63
},
{
"id": "mp-9682",
"created_at": "2022-09-04T14:46:27.674932Z",
"structure_string": "Na12 Al4 Se12\n1.0\n7.298391 0.000000 0.000000\n0.000000 7.566859 0.000000\n0.000000 7.529786 13.286969\nNa Al Se\n12 4 12\ndirect\n0.026734 0.938677 0.286424 Na\n0.526734 0.061323 0.213576 Na\n0.973266 0.061323 0.713576 Na\n0.473266 0.938677 0.786424 Na\n0.996975 0.729490 0.110070 Na\n0.496975 0.270510 0.389930 Na\n0.003025 0.270510 0.889930 Na\n0.503025 0.729490 0.610070 Na\n0.996699 0.308452 0.397955 Na\n0.496699 0.691548 0.102045 Na\n0.003301 0.691548 0.602045 Na\n0.503301 0.308452 0.897955 Na\n0.640118 0.661726 0.419899 Al\n0.140118 0.338274 0.080101 Al\n0.359882 0.338274 0.580101 Al\n0.859882 0.661726 0.919899 Al\n0.803529 0.345848 0.073174 Se\n0.303529 0.654152 0.426826 Se\n0.196471 0.654152 0.926826 Se\n0.696471 0.345848 0.573174 Se\n0.240889 0.346104 0.226008 Se\n0.740889 0.653896 0.273992 Se\n0.759111 0.653896 0.773992 Se\n0.259111 0.346104 0.726008 Se\n0.755378 0.947096 0.427442 Se\n0.255378 0.052904 0.072558 Se\n0.244622 0.052904 0.572558 Se\n0.744622 0.947096 0.927442 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Al",
"Se"
],
"chemical_system": "Al-Na-Se",
"density": 3.012756060561562,
"density_atomic": 0.03815832844462572,
"volume": 733.784763151583,
"volume_molar": 15.781982611578906,
"formula_full": "Na12 Al4 Se12",
"formula_reduced": "Na3AlSe3",
"formula_anonymous": "AB3C3",
"energy": -108.85051607,
"energy_per_atom": -3.8875184310714284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.18651607,
"band_gap": 2.3831,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.370000Z",
"spacegroup": 14
}
]
}