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{
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{
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{
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"structure_string": "Ti1 Cd1 Au2\n1.0\n-5.480397 6.379191 9.050273\n5.480397 -6.379191 9.050273\n5.480397 6.379191 -9.050273\nTi Cd Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Cd\n0.000000 0.230258 0.230258 Au\n0.000000 0.769742 0.769742 Au\n",
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{
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"structure_string": "Na6 Ge3 F18\n1.0\n4.616162 -7.995426 0.000000\n4.616162 7.995426 0.000000\n0.000000 0.000000 5.190439\nNa Ge F\n6 3 18\ndirect\n0.625016 0.625016 0.000000 Na\n0.000000 0.374984 0.000000 Na\n0.374984 0.000000 0.000000 Na\n0.290312 0.290312 0.500000 Na\n0.000000 0.709688 0.500000 Na\n0.709688 0.000000 0.500000 Na\n0.666667 0.333333 0.504774 Ge\n0.333333 0.666667 0.495226 Ge\n0.000000 0.000000 0.000000 Ge\n0.086374 0.188449 0.200647 F\n0.811551 0.897925 0.200647 F\n0.102075 0.913626 0.200647 F\n0.897925 0.811551 0.799353 F\n0.913626 0.102075 0.799353 F\n0.188449 0.086374 0.799353 F\n0.553259 0.406776 0.707613 F\n0.593224 0.146483 0.707613 F\n0.853517 0.446741 0.707613 F\n0.478733 0.224827 0.302607 F\n0.775173 0.253906 0.302607 F\n0.746094 0.521267 0.302607 F\n0.253906 0.775173 0.697393 F\n0.521267 0.746094 0.697393 F\n0.224827 0.478733 0.697393 F\n0.406776 0.553259 0.292387 F\n0.446741 0.853517 0.292387 F\n0.146483 0.593224 0.292387 F\n",
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{
"id": "mp-1097520",
"created_at": "2022-09-04T14:47:17.645725Z",
"structure_string": "Ba1 Li2 Ca1\n1.0\n-6.840243 7.282377 9.661468\n6.840243 -7.282377 9.661468\n6.840243 7.282377 -9.661468\nBa Li Ca\n1 2 1\ndirect\n0.500000 0.000000 0.500000 Ba\n0.236024 0.000000 0.236024 Li\n0.763976 0.000000 0.763976 Li\n0.000000 0.000000 0.000000 Ca\n",
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{
"id": "mp-631578",
"created_at": "2022-09-04T14:47:17.645813Z",
"structure_string": "Be1 Sb1 As2\n1.0\n0.000000 3.380334 3.380334\n3.380334 0.000000 3.380334\n3.380334 3.380334 0.000000\nBe Sb As\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Sb\n0.750000 0.750000 0.750000 As\n0.250000 0.250000 0.250000 As\n",
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{
"id": "mp-551690",
"created_at": "2022-09-04T14:47:17.647971Z",
"structure_string": "Rb4 C1 O4\n1.0\n4.798899 -3.691283 0.000000\n4.798899 3.691283 0.000000\n1.959586 0.000000 5.728440\nRb C O\n4 1 4\ndirect\n0.575035 0.088586 0.575035 Rb\n0.575035 0.575035 0.088586 Rb\n0.088586 0.575035 0.575035 Rb\n0.177987 0.177987 0.177987 Rb\n0.953855 0.953855 0.953855 C\n0.098731 0.778128 0.098731 O\n0.845564 0.845564 0.845564 O\n0.098731 0.098731 0.778128 O\n0.778128 0.098731 0.098731 O\n",
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{
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{
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{
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"energy_uncorrected": -247.88385089,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.015000Z",
"spacegroup": 57
},
{
"id": "mp-1245415",
"created_at": "2022-09-04T14:47:17.684534Z",
"structure_string": "Mn8 Sb4 N12\n1.0\n7.164209 -0.551286 -0.036473\n-11.746324 6.086087 0.000000\n-0.340191 -0.656577 8.021957\nMn Sb N\n8 4 12\ndirect\n0.556523 0.038595 0.844196 Mn\n0.443477 0.482072 0.655804 Mn\n0.443477 0.961405 0.155804 Mn\n0.556523 0.517928 0.344196 Mn\n0.697961 0.011675 0.571358 Mn\n0.302039 0.313714 0.928642 Mn\n0.302039 0.988325 0.428642 Mn\n0.697961 0.686286 0.071358 Mn\n0.562036 0.291726 0.611625 Sb\n0.437964 0.729690 0.888375 Sb\n0.437964 0.708274 0.388375 Sb\n0.562036 0.270310 0.111625 Sb\n0.000000 0.728725 0.750000 N\n0.000000 0.271275 0.250000 N\n0.729063 0.166672 0.621909 N\n0.270937 0.437609 0.878091 N\n0.270937 0.833328 0.378091 N\n0.729063 0.562391 0.121909 N\n0.318301 0.008347 0.996715 N\n0.681699 0.690046 0.503285 N\n0.681699 0.991653 0.003285 N\n0.318301 0.309954 0.496715 N\n0.000000 0.067927 0.750000 N\n0.000000 0.932073 0.250000 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"Sb",
"N"
],
"chemical_system": "Mn-N-Sb",
"density": 6.110427997694061,
"density_atomic": 0.08068048638404665,
"volume": 297.4696990020333,
"volume_molar": 7.4641849967711495,
"formula_full": "Mn8 Sb4 N12",
"formula_reduced": "Mn2SbN3",
"formula_anonymous": "AB2C3",
"energy": -189.39172527,
"energy_per_atom": -7.89132188625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.05972527,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9852333,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.628000Z",
"spacegroup": 15
}
]
}