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{
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{
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{
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"structure_string": "Cs8 Hf6 Se28\n1.0\n4.573473 11.586875 0.000000\n-4.573473 11.586875 0.000000\n0.000000 5.918988 13.832575\nCs Hf Se\n8 6 28\ndirect\n0.976278 0.621484 0.609851 Cs\n0.378516 0.023722 0.890149 Cs\n0.023722 0.378516 0.390149 Cs\n0.621484 0.976278 0.109851 Cs\n0.809670 0.317759 0.848071 Cs\n0.682241 0.190330 0.651929 Cs\n0.190330 0.682241 0.151929 Cs\n0.317759 0.809670 0.348071 Cs\n0.074995 0.589344 0.914817 Hf\n0.410656 0.925005 0.585183 Hf\n0.925005 0.410656 0.085183 Hf\n0.589344 0.074995 0.414817 Hf\n0.239067 0.760933 0.750000 Hf\n0.760933 0.239067 0.250000 Hf\n0.129353 0.800203 0.604299 Se\n0.199797 0.870647 0.895701 Se\n0.870647 0.199797 0.395701 Se\n0.800203 0.129353 0.104299 Se\n0.330534 0.541565 0.918399 Se\n0.458435 0.669466 0.581601 Se\n0.669466 0.458435 0.081601 Se\n0.541565 0.330534 0.418399 Se\n0.941119 0.897874 0.867097 Se\n0.102126 0.058881 0.632903 Se\n0.058881 0.102126 0.132903 Se\n0.897874 0.941119 0.367097 Se\n0.251218 0.548552 0.723597 Se\n0.451448 0.748782 0.776403 Se\n0.748782 0.451448 0.276403 Se\n0.548552 0.251218 0.223597 Se\n0.004580 0.435331 0.900626 Se\n0.564669 0.995420 0.599374 Se\n0.995420 0.564669 0.099374 Se\n0.435331 0.004580 0.400626 Se\n0.162542 0.187921 0.662689 Se\n0.812079 0.837458 0.837311 Se\n0.837458 0.812079 0.337311 Se\n0.187921 0.162542 0.162689 Se\n0.682185 0.609480 0.609368 Se\n0.390520 0.317815 0.890632 Se\n0.317815 0.390520 0.390632 Se\n0.609480 0.682185 0.109368 Se\n",
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{
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{
"id": "mp-1028092",
"created_at": "2022-09-04T14:48:24.870741Z",
"structure_string": "Li1 Mg14 Mn1\n1.0\n6.329300 -0.000000 -0.000000\n-3.164650 5.481334 0.000000\n0.000000 0.000000 10.083593\nLi Mg Mn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Li\n0.167429 0.833714 0.125000 Mg\n0.167890 0.833945 0.625000 Mg\n0.666286 0.332571 0.125000 Mg\n0.666055 0.332110 0.625000 Mg\n0.666286 0.833714 0.125000 Mg\n0.666055 0.833945 0.625000 Mg\n0.330140 0.169860 0.372493 Mg\n0.330140 0.169860 0.877507 Mg\n0.330140 0.660282 0.372493 Mg\n0.330140 0.660282 0.877507 Mg\n0.839718 0.169860 0.372493 Mg\n0.839718 0.169860 0.877507 Mg\n0.833333 0.666667 0.375513 Mg\n0.833333 0.666667 0.874487 Mg\n0.166667 0.333333 0.125000 Mn\n",
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{
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"structure_string": "Na2 Cr2 As2 C2 O14\n1.0\n6.472455 0.000000 0.000000\n0.000000 5.372645 0.000000\n0.000000 0.440771 9.255123\nNa Cr As C O\n2 2 2 2 14\ndirect\n0.515273 0.769430 0.782729 Na\n0.015273 0.230570 0.217271 Na\n0.237540 0.207671 0.666424 Cr\n0.737540 0.792329 0.333576 Cr\n0.745312 0.283017 0.565443 As\n0.245312 0.716983 0.434557 As\n0.255668 0.273594 0.920484 C\n0.755668 0.726406 0.079516 C\n0.749239 0.678424 0.951616 O\n0.249726 0.051428 0.865425 O\n0.266089 0.450721 0.810675 O\n0.949771 0.207397 0.680121 O\n0.543865 0.191856 0.674984 O\n0.259170 0.877204 0.589935 O\n0.730495 0.597088 0.523404 O\n0.230495 0.402912 0.476596 O\n0.759170 0.122796 0.410065 O\n0.043865 0.808144 0.325016 O\n0.449771 0.792603 0.319879 O\n0.766089 0.549279 0.189325 O\n0.749726 0.948572 0.134575 O\n0.249239 0.321576 0.048384 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:48:24.894845Z",
"structure_string": "Na8 Ni4 O8\n1.0\n-2.188328 2.188327 -5.169327\n4.375837 4.375837 0.000001\n6.561767 -6.561768 -5.166496\nNa Ni O\n8 4 8\ndirect\n0.999971 0.749986 0.499999 Na\n0.750028 0.249986 0.750001 Na\n0.499981 0.749980 0.000013 Na\n0.250018 0.249980 0.249987 Na\n0.750028 0.750014 0.750001 Na\n0.499981 0.250020 0.000013 Na\n0.250018 0.750020 0.249987 Na\n0.999971 0.250014 0.499999 Na\n0.500038 0.500000 0.499934 Ni\n0.249963 0.000000 0.750066 Ni\n0.000159 0.500000 0.999984 Ni\n0.749845 0.000000 0.250017 Ni\n0.750650 0.500000 0.583572 O\n0.500691 0.000000 0.833578 O\n0.250792 0.500000 0.083610 O\n0.000588 0.000000 0.333556 O\n0.999350 0.000000 0.666428 O\n0.749411 0.500000 0.916444 O\n0.499206 0.000000 0.166389 O\n0.249309 0.500000 0.416422 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 2.2935562136223777,
"density_atomic": 0.05053026510713526,
"volume": 395.80239600159643,
"volume_molar": 11.917888709334376,
"formula_full": "Na8 Ni4 O8",
"formula_reduced": "Na2NiO2",
"formula_anonymous": "AB2C2",
"energy": -99.47039663,
"energy_per_atom": -4.9735198315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.81039662999999,
"band_gap": 2.8401,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:33.434000Z",
"spacegroup": 139
},
{
"id": "mp-1028309",
"created_at": "2022-09-04T14:48:24.900120Z",
"structure_string": "Sr1 Mg14 V1\n1.0\n6.540842 0.024749 0.000000\n-3.248988 5.627411 0.000000\n0.000000 0.000000 10.431569\nSr Mg V\n1 14 1\ndirect\n0.164353 0.832176 0.125000 Sr\n0.165309 0.332654 0.625000 Mg\n0.167960 0.833980 0.625000 Mg\n0.660217 0.336228 0.125000 Mg\n0.666127 0.330694 0.625000 Mg\n0.660217 0.823988 0.125000 Mg\n0.666127 0.835433 0.625000 Mg\n0.336208 0.178990 0.381483 Mg\n0.336208 0.178990 0.868517 Mg\n0.336208 0.657218 0.381483 Mg\n0.336208 0.657218 0.868517 Mg\n0.840898 0.170449 0.365052 Mg\n0.840898 0.170449 0.884948 Mg\n0.825408 0.662704 0.387741 Mg\n0.825408 0.662704 0.862259 Mg\n0.172248 0.336123 0.125000 V\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"V"
],
"chemical_system": "Mg-Sr-V",
"density": 2.0662942877603916,
"density_atomic": 0.041579603870763676,
"volume": 384.80405079689217,
"volume_molar": 14.483400993231717,
"formula_full": "Sr1 Mg14 V1",
"formula_reduced": "SrMg14V",
"formula_anonymous": "ABC14",
"energy": -31.12376344,
"energy_per_atom": -1.945235215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.12376344,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4298302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:38.771000Z",
"spacegroup": 38
}
]
}