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{
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"results": [
{
"id": "mp-1352014",
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"structure_string": "Na1 Al3 Fe6 S2 O38\n1.0\n8.683070 0.000000 0.000000\n-4.307214 7.647743 0.000000\n-0.125619 -4.975533 11.896285\nNa Al Fe S O\n1 3 6 2 38\ndirect\n0.993659 0.999052 0.998808 Na\n0.333355 0.166286 0.499196 Al\n0.666952 0.834695 0.502013 Al\n0.999289 0.498182 0.499319 Al\n0.669223 0.501770 0.496894 Fe\n0.331936 0.831687 0.503221 Fe\n0.001390 0.167093 0.500500 Fe\n0.333157 0.499834 0.498151 Fe\n0.663294 0.165877 0.498948 Fe\n0.995672 0.830987 0.503191 Fe\n0.394804 0.694031 0.904616 S\n0.600504 0.299529 0.095848 S\n0.694387 0.351250 0.969966 O\n0.309480 0.657730 0.030664 O\n0.243055 0.595509 0.861529 O\n0.487762 0.891606 0.872262 O\n0.535476 0.637896 0.866172 O\n0.765531 0.403712 0.129670 O\n0.506033 0.104408 0.135255 O\n0.457055 0.351737 0.137453 O\n0.394690 0.702858 0.581256 O\n0.725100 0.030467 0.580471 O\n0.729757 0.704987 0.582818 O\n0.604519 0.293214 0.416148 O\n0.271311 0.967791 0.423655 O\n0.269145 0.294838 0.417400 O\n0.395299 0.037773 0.583342 O\n0.060270 0.035422 0.583157 O\n0.391069 0.362132 0.577336 O\n0.613138 0.974967 0.419750 O\n0.941761 0.974879 0.420289 O\n0.616662 0.645458 0.418875 O\n0.723606 0.359182 0.578685 O\n0.052012 0.687554 0.581854 O\n0.049929 0.355410 0.581002 O\n0.271452 0.628673 0.419192 O\n0.940833 0.303897 0.419132 O\n0.942110 0.634393 0.418399 O\n0.478725 0.254401 0.835542 O\n0.946865 0.691800 0.830729 O\n0.918454 0.225331 0.826504 O\n0.522462 0.745064 0.169865 O\n0.070370 0.318959 0.164056 O\n0.089913 0.784070 0.166942 O\n0.331470 0.107692 0.856935 O\n0.913208 0.810311 0.853501 O\n0.044392 0.226246 0.850702 O\n0.664754 0.896357 0.146197 O\n0.086911 0.189779 0.147311 O\n0.957888 0.773320 0.145189 O\n",
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"elements": [
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],
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"density_atomic": 0.06329247182121465,
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"formula_full": "Na1 Al3 Fe6 S2 O38",
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"updated_at": "2021-11-28T01:38:22.485000Z",
"spacegroup": 1
},
{
"id": "mp-1221220",
"created_at": "2022-09-04T14:48:22.778229Z",
"structure_string": "Na4 Al1 Fe3 O8\n1.0\n5.439110 0.000000 0.000000\n0.009055 5.756093 0.000000\n0.003099 0.001245 7.116095\nNa Al Fe O\n4 1 3 8\ndirect\n0.511772 0.920267 0.374411 Na\n0.008728 0.081850 0.620543 Na\n0.009827 0.583720 0.883884 Na\n0.512374 0.410423 0.121521 Na\n0.021068 0.065174 0.126032 Al\n0.021233 0.567105 0.367948 Fe\n0.521373 0.435536 0.626549 Fe\n0.521010 0.935966 0.878654 Fe\n0.940967 0.885782 0.322447 O\n0.440687 0.114569 0.659960 O\n0.439163 0.615414 0.842978 O\n0.941290 0.363110 0.165591 O\n0.368300 0.546776 0.404382 O\n0.868241 0.463930 0.593392 O\n0.865061 0.966385 0.920724 O\n0.344907 0.043992 0.090983 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Al-Fe-Na-O",
"density": 3.0891974796901898,
"density_atomic": 0.07181622969421673,
"volume": 222.7908659104734,
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"formula_full": "Na4 Al1 Fe3 O8",
"formula_reduced": "Na4AlFe3O8",
"formula_anonymous": "AB3C4D8",
"energy": -106.81898608,
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"updated_at": "2021-11-28T01:39:21.614000Z",
"spacegroup": 1
},
{
"id": "mp-1221194",
"created_at": "2022-09-04T14:45:23.683368Z",
"structure_string": "Na4 Al3 Fe1 O8\n1.0\n5.331287 0.000000 0.000000\n-0.001483 5.540826 0.000000\n-0.000465 -0.003100 7.114894\nNa Al Fe O\n4 3 1 8\ndirect\n0.515063 0.068490 0.376877 Na\n0.014286 0.928503 0.624983 Na\n0.013080 0.426547 0.877104 Na\n0.514412 0.573422 0.121328 Na\n0.499247 0.563329 0.631987 Al\n0.501343 0.062580 0.874268 Al\n0.001440 0.939019 0.119568 Al\n0.001047 0.438529 0.373783 Fe\n0.651919 0.468931 0.422159 O\n0.170614 0.540361 0.592484 O\n0.173873 0.039401 0.920663 O\n0.673829 0.969735 0.075922 O\n0.075192 0.107194 0.326381 O\n0.572944 0.872998 0.677892 O\n0.574359 0.371802 0.826207 O\n0.075352 0.629158 0.158396 O\n",
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"elements": [
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],
"chemical_system": "Al-Fe-Na-O",
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"density_atomic": 0.07612809700313221,
"volume": 210.17207351632206,
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"formula_full": "Na4 Al3 Fe1 O8",
"formula_reduced": "Na4Al3FeO8",
"formula_anonymous": "AB3C4D8",
"energy": -106.82178569,
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"updated_at": "2021-11-28T01:37:01.848000Z",
"spacegroup": 1
},
{
"id": "mp-1246890",
"created_at": "2022-09-04T14:48:29.417658Z",
"structure_string": "Al2 Fe4 N6\n1.0\n5.333550 0.062001 0.000000\n-2.613531 4.526256 0.000000\n0.000000 0.000000 4.964757\nAl Fe N\n2 4 6\ndirect\n0.000000 0.667834 0.500074 Al\n0.000000 0.332166 0.000074 Al\n0.351429 0.344742 0.488654 Fe\n0.648571 0.993314 0.488654 Fe\n0.648571 0.655258 0.988654 Fe\n0.351429 0.006686 0.988654 Fe\n0.327267 0.325470 0.857807 N\n0.672733 0.998203 0.857807 N\n0.672733 0.674530 0.357807 N\n0.327267 0.001797 0.357807 N\n0.000000 0.672577 0.879002 N\n0.000000 0.327423 0.379002 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-Fe-N",
"density": 4.9734561905057975,
"density_atomic": 0.09945403169287438,
"volume": 120.6587585816269,
"volume_molar": 6.055200234211793,
"formula_full": "Al2 Fe4 N6",
"formula_reduced": "AlFe2N3",
"formula_anonymous": "AB2C3",
"energy": -96.71610565,
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"updated_at": "2021-11-28T01:39:45.144000Z",
"spacegroup": 36
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{
"id": "mp-1246607",
"created_at": "2022-09-04T14:47:09.201484Z",
"structure_string": "Al16 Fe16 N32\n1.0\n5.111992 0.000000 0.000000\n0.000000 10.598975 0.000000\n0.000000 0.000000 12.805554\nAl Fe N\n16 16 32\ndirect\n0.621719 0.041306 0.184203 Al\n0.121719 0.458694 0.815797 Al\n0.378281 0.541306 0.315797 Al\n0.878281 0.958694 0.684203 Al\n0.378281 0.958694 0.815797 Al\n0.878281 0.541306 0.184203 Al\n0.621719 0.458694 0.684203 Al\n0.121719 0.041306 0.315797 Al\n0.805025 0.293405 0.064052 Al\n0.305025 0.206595 0.935948 Al\n0.194975 0.793405 0.435948 Al\n0.694975 0.706595 0.564052 Al\n0.194975 0.706595 0.935948 Al\n0.694975 0.793405 0.064052 Al\n0.805025 0.206595 0.564052 Al\n0.305025 0.293405 0.435948 Al\n0.654532 0.952525 0.440205 Fe\n0.154532 0.547475 0.559795 Fe\n0.345468 0.452525 0.059795 Fe\n0.845468 0.047475 0.940205 Fe\n0.345468 0.047475 0.559795 Fe\n0.845468 0.452525 0.440205 Fe\n0.654532 0.547475 0.940205 Fe\n0.154532 0.952525 0.059795 Fe\n0.789861 0.294131 0.304584 Fe\n0.289861 0.205869 0.695416 Fe\n0.210139 0.794131 0.195416 Fe\n0.710139 0.705869 0.804584 Fe\n0.210139 0.705869 0.695416 Fe\n0.710139 0.794131 0.304584 Fe\n0.789861 0.205869 0.804584 Fe\n0.289861 0.294131 0.195416 Fe\n0.720162 0.475336 0.305641 N\n0.220162 0.024664 0.694359 N\n0.279838 0.975336 0.194359 N\n0.779838 0.524664 0.805641 N\n0.279838 0.524664 0.694359 N\n0.779838 0.975336 0.305641 N\n0.720162 0.024664 0.805641 N\n0.220162 0.475336 0.194359 N\n0.675435 0.291184 0.445606 N\n0.175435 0.208816 0.554394 N\n0.324565 0.791184 0.054394 N\n0.824565 0.708816 0.945606 N\n0.324565 0.708816 0.554394 N\n0.824565 0.791184 0.445606 N\n0.675435 0.208816 0.945606 N\n0.175435 0.291184 0.054394 N\n0.709714 0.467670 0.067655 N\n0.209714 0.032330 0.932345 N\n0.290286 0.967670 0.432345 N\n0.790286 0.532330 0.567655 N\n0.290286 0.532330 0.932345 N\n0.790286 0.967670 0.067655 N\n0.709714 0.032330 0.567655 N\n0.209714 0.467670 0.432345 N\n0.643149 0.217697 0.181793 N\n0.143149 0.282303 0.818207 N\n0.356851 0.717697 0.318207 N\n0.856851 0.782303 0.681793 N\n0.356851 0.782303 0.818207 N\n0.856851 0.717697 0.181793 N\n0.643149 0.282303 0.681793 N\n0.143149 0.217697 0.318207 N\n",
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"elements": [
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],
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"formula_full": "Al16 Fe16 N32",
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"spacegroup": 61
},
{
"id": "mp-1245423",
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"structure_string": "Al4 Fe2 N6\n1.0\n5.492626 -0.002689 0.000000\n-2.747445 4.760097 0.000000\n0.000000 0.000000 5.089716\nAl Fe N\n4 2 6\ndirect\n0.335837 0.332363 0.492148 Al\n0.664163 0.996526 0.492148 Al\n0.664163 0.667637 0.992148 Al\n0.335837 0.003474 0.992148 Al\n0.000000 0.669413 0.486903 Fe\n0.000000 0.330587 0.986903 Fe\n0.345731 0.334148 0.867105 N\n0.654269 0.988418 0.867105 N\n0.654269 0.665852 0.367105 N\n0.345731 0.011582 0.367105 N\n0.000000 0.681188 0.882590 N\n0.000000 0.318812 0.382590 N\n",
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"volume": 133.03522414076062,
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"formula_full": "Al4 Fe2 N6",
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"spacegroup": 36
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{
"id": "mp-1245631",
"created_at": "2022-09-04T14:46:27.553402Z",
"structure_string": "Al2 Fe2 N4\n1.0\n5.240161 0.333873 -0.450204\n-2.079365 3.858994 0.000000\n-6.321591 -3.406302 4.593165\nAl Fe N\n2 2 4\ndirect\n0.000000 0.500000 0.250000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.750000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.995513 0.125000 N\n0.500000 0.004487 0.625000 N\n0.508975 0.504487 0.379487 N\n0.491025 0.495513 0.870513 N\n",
"nsites": 8,
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"formula_full": "Al2 Fe2 N4",
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{
"id": "mp-1245637",
"created_at": "2022-09-04T14:43:57.450174Z",
"structure_string": "Al4 Fe4 N8\n1.0\n5.346246 0.000000 0.000000\n0.000000 6.238000 0.000000\n0.000000 0.000000 4.950606\nAl Fe N\n4 4 8\ndirect\n0.588450 0.376594 0.002936 Al\n0.411550 0.623406 0.502936 Al\n0.911550 0.876594 0.502936 Al\n0.088450 0.123406 0.002936 Al\n0.574065 0.874108 0.999598 Fe\n0.425935 0.125892 0.499598 Fe\n0.925935 0.374108 0.499598 Fe\n0.074065 0.625892 0.999598 Fe\n0.589911 0.375994 0.390529 N\n0.410089 0.624006 0.890529 N\n0.910089 0.875994 0.890529 N\n0.089911 0.124006 0.390529 N\n0.580107 0.870541 0.376937 N\n0.419893 0.129459 0.876937 N\n0.919893 0.370541 0.876937 N\n0.080107 0.629459 0.376937 N\n",
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"density": 4.459156273740886,
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"volume": 165.1021286414241,
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"formula_full": "Al4 Fe4 N8",
"formula_reduced": "AlFeN2",
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},
{
"id": "mp-1206767",
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"structure_string": "Al1 Fe3 N1\n1.0\n3.717861 0.000000 0.000000\n0.000000 3.717861 0.000000\n0.000000 0.000000 3.717861\nAl Fe N\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 N\n",
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"formula_full": "Al1 Fe3 N1",
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"spacegroup": 221
},
{
"id": "mp-672259",
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"structure_string": "Al1 Fe2 Mo1\n1.0\n0.000000 2.930360 2.930360\n2.930360 0.000000 2.930360\n2.930360 2.930360 0.000000\nAl Fe Mo\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Mo\n",
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"formula_full": "Al1 Fe2 Mo1",
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"updated_at": "2021-11-28T01:34:47.785000Z",
"spacegroup": 225
},
{
"id": "mp-1219246",
"created_at": "2022-09-04T14:39:28.023616Z",
"structure_string": "Sm2 Mn2 Al2 Fe13\n1.0\n4.234849 4.848683 0.000000\n-4.234849 4.848683 0.000000\n0.000000 1.159563 6.315702\nSm Mn Al Fe\n2 2 2 13\ndirect\n0.349180 0.349180 0.351128 Sm\n0.650820 0.650820 0.648872 Sm\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.100026 0.100026 0.105067 Al\n0.899974 0.899974 0.894933 Al\n0.659502 0.659502 0.152612 Fe\n0.660513 0.156235 0.659370 Fe\n0.156235 0.660513 0.659370 Fe\n0.340498 0.340498 0.847388 Fe\n0.339487 0.843765 0.340630 Fe\n0.843765 0.339487 0.340630 Fe\n0.707797 0.292203 0.000000 Fe\n0.290770 0.998589 0.712230 Fe\n0.001411 0.709230 0.287770 Fe\n0.709230 0.001411 0.287770 Fe\n0.998589 0.290770 0.712230 Fe\n0.292203 0.707797 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n",
"nsites": 19,
"nelements": 4,
"elements": [
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"Mn",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Mn-Sm",
"density": 7.622216186496094,
"density_atomic": 0.07325550291333706,
"volume": 259.36618061959706,
"volume_molar": 8.220734989867355,
"formula_full": "Sm2 Mn2 Al2 Fe13",
"formula_reduced": "Sm2Mn2Al2Fe13",
"formula_anonymous": "A2B2C2D13",
"energy": -146.01935129,
"energy_per_atom": -7.685229015263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.01935129,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 24.1367273,
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"updated_at": "2021-11-28T01:34:40.793000Z",
"spacegroup": 12
},
{
"id": "mp-1221930",
"created_at": "2022-09-04T14:41:03.557767Z",
"structure_string": "Mn9 Al8 Fe3 Si12 O48\n1.0\n5.862339 8.291895 0.000000\n-5.862339 8.291895 0.000000\n0.000000 8.280963 8.290168\nMn Al Fe Si O\n9 8 3 12 48\ndirect\n0.624641 0.375359 0.500000 Mn\n0.875771 0.374642 0.625483 Mn\n0.625358 0.124229 0.374517 Mn\n0.750158 0.750037 0.875001 Mn\n0.249963 0.249842 0.124999 Mn\n0.125137 0.874863 0.500000 Mn\n0.374868 0.625132 0.000000 Mn\n0.124949 0.625105 0.874894 Mn\n0.374895 0.875051 0.125106 Mn\n0.499568 0.499489 0.251022 Al\n0.500511 0.500432 0.748978 Al\n0.999239 0.999868 0.249557 Al\n0.000132 0.000761 0.750443 Al\n0.499451 0.000621 0.749493 Al\n0.501227 0.999444 0.250054 Al\n0.999379 0.500549 0.250507 Al\n0.000556 0.498773 0.749946 Al\n0.249722 0.249930 0.625291 Fe\n0.750070 0.750278 0.374709 Fe\n0.875277 0.124723 0.000000 Fe\n0.249562 0.249739 0.874884 Si\n0.750261 0.750438 0.125116 Si\n0.625595 0.374405 0.000000 Si\n0.875019 0.124981 0.500000 Si\n0.125134 0.625161 0.374883 Si\n0.374839 0.874866 0.625117 Si\n0.750064 0.750077 0.624367 Si\n0.249923 0.249936 0.375633 Si\n0.374822 0.625178 0.500000 Si\n0.124585 0.875415 0.000000 Si\n0.875126 0.375052 0.124583 Si\n0.624948 0.124874 0.875417 Si\n0.488119 0.417618 0.949068 O\n0.582383 0.511881 0.050932 O\n0.917663 0.988018 0.645437 O\n0.011982 0.082337 0.354563 O\n0.313063 0.617096 0.237163 O\n0.116855 0.813121 0.332397 O\n0.186879 0.883145 0.667603 O\n0.382904 0.686937 0.762837 O\n0.199481 0.104440 0.062811 O\n0.300412 0.395288 0.866689 O\n0.895560 0.800519 0.937189 O\n0.604712 0.699588 0.133311 O\n0.513282 0.583711 0.549212 O\n0.416289 0.486718 0.450788 O\n0.081664 0.014355 0.855005 O\n0.985645 0.918336 0.144995 O\n0.687289 0.382909 0.262657 O\n0.883302 0.187617 0.165730 O\n0.812383 0.116698 0.834270 O\n0.617091 0.312711 0.737343 O\n0.800053 0.894499 0.436152 O\n0.699837 0.605476 0.630871 O\n0.105501 0.199947 0.563848 O\n0.394524 0.300163 0.369129 O\n0.513263 0.916092 0.437705 O\n0.415960 0.013270 0.633105 O\n0.083908 0.486737 0.562295 O\n0.986730 0.584040 0.366895 O\n0.687096 0.116895 0.550162 O\n0.883105 0.312904 0.449838 O\n0.813671 0.380905 0.855413 O\n0.619095 0.186329 0.144587 O\n0.800133 0.605946 0.263620 O\n0.700903 0.895356 0.168227 O\n0.104644 0.299097 0.831773 O\n0.394054 0.199867 0.736380 O\n0.487531 0.082285 0.063329 O\n0.582373 0.987859 0.866805 O\n0.917715 0.512469 0.936671 O\n0.012141 0.417627 0.133195 O\n0.312619 0.883003 0.949812 O\n0.116997 0.687381 0.050188 O\n0.187020 0.616857 0.645727 O\n0.383143 0.812980 0.354273 O\n0.199425 0.395418 0.237900 O\n0.301087 0.104816 0.332484 O\n0.895184 0.698913 0.667516 O\n0.604582 0.800575 0.762100 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Mn",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Fe-Mn-O-Si",
"density": 4.085223793324964,
"density_atomic": 0.09925946660006824,
"volume": 805.9684656812875,
"volume_molar": 6.067069435567429,
"formula_full": "Mn9 Al8 Fe3 Si12 O48",
"formula_reduced": "Mn9Al8Fe3(SiO4)12",
"formula_anonymous": "A3B8C9D12E48",
"energy": -673.4947955999999,
"energy_per_atom": -8.418684944999999,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -618.7387956,
"band_gap": 3.5858,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 57.00005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.138000Z",
"spacegroup": 5
}
]
}