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{
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"results": [
{
"id": "mp-1195962",
"created_at": "2022-09-04T14:43:12.898954Z",
"structure_string": "Ce4 Fe34\n1.0\n0.000000 0.000000 -8.395798\n-4.197927 -7.271623 0.000000\n-4.197927 7.271623 0.000000\nCe Fe\n4 34\ndirect\n0.750000 0.999976 0.000024 Ce\n0.250000 0.000024 0.999976 Ce\n0.250000 0.666572 0.333428 Ce\n0.750000 0.333428 0.666572 Ce\n0.609670 0.666653 0.333347 Fe\n0.390330 0.333347 0.666653 Fe\n0.109670 0.333347 0.666653 Fe\n0.890330 0.666653 0.333347 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.670516 0.035093 Fe\n0.750000 0.364467 0.329337 Fe\n0.750000 0.965049 0.635543 Fe\n0.750000 0.364457 0.034951 Fe\n0.750000 0.964907 0.329484 Fe\n0.750000 0.670663 0.635533 Fe\n0.250000 0.329484 0.964907 Fe\n0.250000 0.635533 0.670663 Fe\n0.250000 0.034951 0.364457 Fe\n0.250000 0.635543 0.965049 Fe\n0.250000 0.035093 0.670516 Fe\n0.250000 0.329337 0.364467 Fe\n0.488276 0.833381 0.666669 Fe\n0.488201 0.833345 0.166655 Fe\n0.488276 0.333331 0.166619 Fe\n0.511724 0.166619 0.333331 Fe\n0.511799 0.166655 0.833345 Fe\n0.511724 0.666669 0.833381 Fe\n0.988276 0.166619 0.333331 Fe\n0.988201 0.166655 0.833345 Fe\n0.988276 0.666669 0.833381 Fe\n0.011724 0.833381 0.666669 Fe\n0.011799 0.833345 0.166655 Fe\n0.011724 0.333331 0.166619 Fe\n",
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"elements": [
"Ce",
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],
"chemical_system": "Ce-Fe",
"density": 7.966795594248722,
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"volume": 512.5759360885683,
"volume_molar": 8.123169571879268,
"formula_full": "Ce4 Fe34",
"formula_reduced": "Ce2Fe17",
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"energy": -311.12225531,
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"updated_at": "2021-11-28T01:36:04.072000Z",
"spacegroup": 194
},
{
"id": "mp-1216228",
"created_at": "2022-09-04T14:44:14.220467Z",
"structure_string": "Y4 Fe34 C3\n1.0\n4.326656 2.492485 4.127310\n-4.302553 2.460577 4.121493\n-0.031252 -9.925880 8.260752\nY Fe C\n4 34 3\ndirect\n0.663186 0.652965 0.327023 Y\n0.660588 0.660252 0.825241 Y\n0.336814 0.347035 0.172977 Y\n0.339412 0.339748 0.674759 Y\n0.284879 0.715344 0.999633 Fe\n0.285228 0.716044 0.499812 Fe\n0.714560 0.001013 0.142167 Fe\n0.713188 0.001176 0.644025 Fe\n0.001240 0.286134 0.357061 Fe\n0.998312 0.287933 0.856049 Fe\n0.285440 0.998987 0.357833 Fe\n0.286812 0.998824 0.855975 Fe\n0.998760 0.713866 0.142939 Fe\n0.001688 0.712067 0.643951 Fe\n0.714772 0.283956 0.000188 Fe\n0.715121 0.284656 0.500367 Fe\n0.902868 0.903745 0.451939 Fe\n0.904074 0.904179 0.951010 Fe\n0.097132 0.096255 0.048061 Fe\n0.095926 0.095821 0.548990 Fe\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.750000 Fe\n0.999198 0.499952 0.500418 Fe\n0.000802 0.500048 0.999582 Fe\n0.500475 0.998135 0.999044 Fe\n0.499525 0.001865 0.500956 Fe\n0.854298 0.345006 0.172646 Fe\n0.851360 0.344394 0.672936 Fe\n0.341056 0.344006 0.427162 Fe\n0.342668 0.342082 0.925069 Fe\n0.341608 0.852589 0.171430 Fe\n0.344003 0.852056 0.672877 Fe\n0.145702 0.654994 0.327354 Fe\n0.148640 0.655606 0.827064 Fe\n0.658944 0.655994 0.072838 Fe\n0.657332 0.657918 0.574931 Fe\n0.658392 0.147411 0.328570 Fe\n0.655997 0.147944 0.827123 Fe\n0.499219 0.499495 0.999463 C\n0.500781 0.500505 0.500537 C\n0.500000 0.000000 0.250000 C\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Y",
"Fe",
"C"
],
"chemical_system": "C-Fe-Y",
"density": 7.178777805184712,
"density_atomic": 0.07738854564629277,
"volume": 529.794166017695,
"volume_molar": 7.781695223378947,
"formula_full": "Y4 Fe34 C3",
"formula_reduced": "Y4Fe34C3",
"formula_anonymous": "A3B4C34",
"energy": -343.44199723,
"energy_per_atom": -8.376634078780489,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.506000Z",
"spacegroup": 2
},
{
"id": "mp-757662",
"created_at": "2022-09-04T14:48:14.919432Z",
"structure_string": "Mn6 Fe10 O24\n1.0\n8.245887 0.000000 0.000000\n-2.686658 7.886265 0.000000\n-2.745043 -3.881221 6.759575\nMn Fe O\n6 10 24\ndirect\n0.783021 0.249600 0.035667 Mn\n0.000162 0.003569 0.003817 Mn\n0.501558 0.501619 0.003349 Mn\n0.527784 0.281259 0.252689 Mn\n0.502009 0.998397 0.499560 Mn\n0.969099 0.221422 0.751543 Mn\n0.747691 0.957027 0.209908 Fe\n0.752023 0.465639 0.713692 Fe\n0.288375 0.249903 0.538090 Fe\n0.712904 0.750673 0.463054 Fe\n0.251098 0.541822 0.289805 Fe\n0.249125 0.037105 0.787522 Fe\n0.998397 0.497016 0.494522 Fe\n0.042306 0.790254 0.251141 Fe\n0.460736 0.708754 0.748209 Fe\n0.210553 0.749230 0.958927 Fe\n0.785130 0.223718 0.266878 O\n0.536971 0.257647 0.997020 O\n0.270750 0.045962 0.051724 O\n0.782983 0.734878 0.226614 O\n0.009392 0.459758 0.736396 O\n0.495248 0.230565 0.456533 O\n0.744466 0.246407 0.787673 O\n0.051465 0.048103 0.269458 O\n0.763888 0.529607 0.495761 O\n0.043145 0.264540 0.065927 O\n0.441018 0.497411 0.207523 O\n0.279724 0.000163 0.545624 O\n0.547157 0.497023 0.782015 O\n0.951899 0.736551 0.946405 O\n0.713811 0.003695 0.447155 O\n0.261680 0.757543 0.211994 O\n0.232127 0.453214 0.501431 O\n0.962472 0.969127 0.744288 O\n0.489987 0.772663 0.547526 O\n0.216131 0.261599 0.755162 O\n0.007025 0.557448 0.282271 O\n0.733611 0.934983 0.945460 O\n0.459204 0.740148 0.002690 O\n0.223876 0.773951 0.724974 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.805403701683733,
"density_atomic": 0.09099800157099071,
"volume": 439.5700928530239,
"volume_molar": 6.61788243261795,
"formula_full": "Mn6 Fe10 O24",
"formula_reduced": "Mn3Fe5O12",
"formula_anonymous": "A3B5C12",
"energy": -328.2255264,
"energy_per_atom": -8.20563816,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -279.1695264,
"band_gap": 0.4794999999999998,
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"is_magnetic": true,
"total_magnetization": 73.9990568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:38.231000Z",
"spacegroup": 1
},
{
"id": "mp-694894",
"created_at": "2022-09-04T14:42:06.500027Z",
"structure_string": "Li2 Mn24 O48\n1.0\n8.278722 0.000000 0.000000\n0.000000 8.280840 0.000000\n0.000000 4.119218 12.438346\nLi Mn O\n2 24 48\ndirect\n0.374764 0.500000 0.750000 Li\n0.625236 0.500000 0.250000 Li\n0.499723 0.165343 0.166903 Mn\n0.249968 0.750735 0.498776 Mn\n0.999000 0.667236 0.666272 Mn\n0.001000 0.667236 0.166272 Mn\n0.751207 0.583853 0.833072 Mn\n0.751207 0.416147 0.666928 Mn\n0.500000 0.500000 0.500000 Mn\n0.750032 0.249265 0.501224 Mn\n0.249968 0.249265 0.001224 Mn\n0.500277 0.165343 0.666903 Mn\n0.999000 0.332764 0.833728 Mn\n0.249578 0.082170 0.833702 Mn\n0.000000 0.000000 0.000000 Mn\n0.750422 0.082170 0.333702 Mn\n0.249578 0.917830 0.666298 Mn\n0.000000 0.000000 0.500000 Mn\n0.750422 0.917830 0.166298 Mn\n0.750032 0.750735 0.998776 Mn\n0.499723 0.834657 0.333097 Mn\n0.500277 0.834657 0.833097 Mn\n0.500000 0.500000 0.000000 Mn\n0.248793 0.583853 0.333072 Mn\n0.248793 0.416147 0.166928 Mn\n0.001000 0.332764 0.333728 Mn\n0.515306 0.073789 0.323184 O\n0.234660 0.979472 0.510395 O\n0.264810 0.813396 0.343403 O\n0.015319 0.760295 0.510293 O\n0.985475 0.573124 0.823102 O\n0.764995 0.646304 0.676894 O\n0.014525 0.573124 0.323102 O\n0.514096 0.594170 0.839668 O\n0.764995 0.353696 0.823106 O\n0.735330 0.478640 0.510841 O\n0.264670 0.478640 0.010841 O\n0.763066 0.315367 0.342338 O\n0.514096 0.405830 0.660332 O\n0.484176 0.259406 0.010762 O\n0.515824 0.259406 0.510762 O\n0.264810 0.186604 0.156597 O\n0.236934 0.315367 0.842338 O\n0.484694 0.073789 0.823184 O\n0.265027 0.146364 0.676966 O\n0.015319 0.239705 0.989707 O\n0.234660 0.020528 0.989605 O\n0.984737 0.093636 0.343629 O\n0.265027 0.853636 0.823034 O\n0.015263 0.093636 0.843629 O\n0.734973 0.146364 0.176966 O\n0.984737 0.906364 0.156371 O\n0.765340 0.979472 0.010395 O\n0.015263 0.906364 0.656371 O\n0.984681 0.760295 0.010293 O\n0.734973 0.853636 0.323034 O\n0.763066 0.684633 0.157662 O\n0.515306 0.926211 0.176816 O\n0.735190 0.813396 0.843403 O\n0.484176 0.740594 0.489238 O\n0.515824 0.740594 0.989238 O\n0.236934 0.684633 0.657662 O\n0.735330 0.521360 0.989159 O\n0.485904 0.594170 0.339668 O\n0.264670 0.521360 0.489159 O\n0.235005 0.646304 0.176894 O\n0.485904 0.405830 0.160332 O\n0.235005 0.353696 0.323106 O\n0.985475 0.426876 0.676898 O\n0.014525 0.426876 0.176898 O\n0.984681 0.239705 0.489707 O\n0.735190 0.186604 0.656597 O\n0.765340 0.020528 0.489605 O\n0.484694 0.926211 0.676816 O\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.090193071395238,
"density_atomic": 0.08678234746190544,
"volume": 852.7079776504494,
"volume_molar": 6.939361444035055,
"formula_full": "Li2 Mn24 O48",
"formula_reduced": "LiMn12O24",
"formula_anonymous": "AB12C24",
"energy": -595.92289223,
"energy_per_atom": -8.053012057162162,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -522.91489223,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:32.480000Z",
"spacegroup": 13
},
{
"id": "mp-530644",
"created_at": "2022-09-04T14:41:06.517079Z",
"structure_string": "Nd18 Mn20 O60\n1.0\n19.477665 -0.055649 19.484079\n3.886931 5.548789 3.887875\n-1.627245 -0.007940 9.416346\nNd Mn O\n18 20 60\ndirect\n0.133908 0.056557 0.247974 Nd\n0.053499 0.461254 0.758132 Nd\n0.144489 0.537605 0.249280 Nd\n0.343101 0.035439 0.241317 Nd\n0.058536 0.963469 0.745866 Nd\n0.258343 0.452616 0.750483 Nd\n0.345079 0.533871 0.246458 Nd\n0.537577 0.041917 0.259197 Nd\n0.258608 0.969488 0.753783 Nd\n0.457233 0.448265 0.749349 Nd\n0.543331 0.531438 0.253465 Nd\n0.741725 0.037853 0.253023 Nd\n0.653452 0.465928 0.747705 Nd\n0.747378 0.530405 0.252187 Nd\n0.938626 0.044285 0.250308 Nd\n0.657294 0.970075 0.752385 Nd\n0.858735 0.455986 0.743122 Nd\n0.859439 0.960998 0.747965 Nd\n0.099461 0.002404 0.000053 Mn\n0.096316 0.508174 0.002291 Mn\n0.301529 0.997194 0.997638 Mn\n0.200297 0.999575 0.498168 Mn\n0.301890 0.495225 0.996407 Mn\n0.200489 0.499126 0.497349 Mn\n0.500527 0.993139 0.999186 Mn\n0.400992 0.995343 0.504427 Mn\n0.499162 0.506401 0.994975 Mn\n0.399224 0.499588 0.502679 Mn\n0.700097 0.998877 0.001356 Mn\n0.599274 0.994370 0.501996 Mn\n0.699709 0.501693 0.001122 Mn\n0.598385 0.504828 0.502563 Mn\n0.802348 0.993561 0.497033 Mn\n0.900428 0.995184 0.003446 Mn\n0.899823 0.503619 0.003830 Mn\n0.800233 0.504434 0.499931 Mn\n0.999870 0.001737 0.497412 Mn\n0.998117 0.505680 0.497930 Mn\n0.087511 0.269450 0.026086 O\n0.068166 0.488318 0.252577 O\n0.092528 0.219244 0.545507 O\n0.010773 0.213092 0.951150 O\n0.006414 0.712857 0.544470 O\n0.039420 0.966940 0.251732 O\n0.163952 0.020202 0.743139 O\n0.277753 0.282866 0.044759 O\n0.197365 0.280689 0.449922 O\n0.189064 0.784350 0.046294 O\n0.110260 0.780038 0.453124 O\n0.130363 0.519182 0.747231 O\n0.269498 0.479993 0.248162 O\n0.291434 0.216748 0.538704 O\n0.207646 0.219855 0.963184 O\n0.205302 0.712864 0.546212 O\n0.124485 0.712487 0.953036 O\n0.234399 0.980018 0.253055 O\n0.354266 0.022460 0.749766 O\n0.480021 0.275295 0.047493 O\n0.393824 0.286864 0.456533 O\n0.386857 0.773229 0.055554 O\n0.307485 0.788919 0.451206 O\n0.325934 0.537586 0.749368 O\n0.465842 0.488327 0.251539 O\n0.496206 0.234753 0.524095 O\n0.406653 0.232144 0.972945 O\n0.403069 0.717024 0.546515 O\n0.321775 0.716395 0.953452 O\n0.438276 0.977757 0.250367 O\n0.563243 0.009003 0.753318 O\n0.599522 0.275823 0.453615 O\n0.677029 0.283294 0.051137 O\n0.511388 0.768760 0.444439 O\n0.592825 0.785045 0.048745 O\n0.539896 0.469569 0.749646 O\n0.673301 0.475360 0.245222 O\n0.693531 0.210365 0.541216 O\n0.609037 0.213025 0.961825 O\n0.527150 0.693131 0.976587 O\n0.616788 0.692985 0.523220 O\n0.638937 0.976459 0.246522 O\n0.759506 0.025323 0.755336 O\n0.792159 0.288916 0.467225 O\n0.878921 0.289290 0.030644 O\n0.790707 0.788684 0.043449 O\n0.708331 0.786821 0.459373 O\n0.725681 0.524196 0.756865 O\n0.862139 0.478662 0.250859 O\n0.889533 0.219997 0.546269 O\n0.808060 0.221418 0.950417 O\n0.797385 0.727237 0.558027 O\n0.725077 0.711755 0.951419 O\n0.830559 0.029411 0.248004 O\n0.961978 0.013001 0.749408 O\n0.999647 0.264006 0.474529 O\n0.994633 0.810458 0.023474 O\n0.903681 0.811327 0.474779 O\n0.930933 0.520112 0.747691 O\n0.918919 0.729021 0.947765 O\n",
"nsites": 98,
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"elements": [
"Nd",
"Mn",
"O"
],
"chemical_system": "Mn-Nd-O",
"density": 6.4631100773476815,
"density_atomic": 0.08193912048592003,
"volume": 1196.0099085618058,
"volume_molar": 7.349530632361146,
"formula_full": "Nd18 Mn20 O60",
"formula_reduced": "Nd9Mn10O30",
"formula_anonymous": "A9B10C30",
"energy": -844.56305224,
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"updated_at": "2021-11-28T01:34:58.810000Z",
"spacegroup": 1
},
{
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{
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"id": "mp-1080220",
"created_at": "2022-09-04T14:42:18.952697Z",
"structure_string": "Mn24 H2 O48\n1.0\n5.914342 0.000000 0.000000\n0.000000 9.141166 0.000000\n0.000000 8.630821 14.002926\nMn H O\n24 2 48\ndirect\n0.874849 0.001119 0.501108 Mn\n0.876389 0.499395 0.500515 Mn\n0.375086 0.000018 0.499796 Mn\n0.373471 0.499912 0.501124 Mn\n0.874969 0.602934 0.158674 Mn\n0.874607 0.100836 0.159630 Mn\n0.374891 0.599251 0.157917 Mn\n0.374988 0.106891 0.155057 Mn\n0.880086 0.898019 0.843655 Mn\n0.874821 0.397578 0.842188 Mn\n0.370330 0.897043 0.844012 Mn\n0.375054 0.397792 0.842085 Mn\n0.624914 0.000018 0.999796 Mn\n0.626529 0.499912 0.001124 Mn\n0.125151 0.001119 0.001108 Mn\n0.123611 0.499395 0.000515 Mn\n0.625012 0.106891 0.655057 Mn\n0.625109 0.599251 0.657917 Mn\n0.125393 0.100836 0.659630 Mn\n0.125031 0.602934 0.658674 Mn\n0.624946 0.397792 0.342085 Mn\n0.629670 0.897043 0.344012 Mn\n0.125179 0.397578 0.342188 Mn\n0.119914 0.898019 0.343655 Mn\n0.374920 0.761177 0.266424 H\n0.625080 0.761177 0.766424 H\n0.876715 0.656128 0.938630 O\n0.874132 0.156381 0.938007 O\n0.374046 0.655312 0.939271 O\n0.375745 0.156371 0.938425 O\n0.874693 0.844439 0.062289 O\n0.874188 0.343225 0.061939 O\n0.375172 0.843397 0.062441 O\n0.375040 0.343628 0.062205 O\n0.125868 0.156381 0.438007 O\n0.123285 0.656128 0.438630 O\n0.624255 0.156371 0.438425 O\n0.625954 0.655312 0.439271 O\n0.624960 0.343628 0.562205 O\n0.624828 0.843397 0.562441 O\n0.125812 0.343225 0.561939 O\n0.125307 0.844439 0.562289 O\n0.125385 0.948595 0.899199 O\n0.124900 0.447999 0.898736 O\n0.625057 0.946417 0.898506 O\n0.625031 0.454023 0.896437 O\n0.123140 0.550510 0.102382 O\n0.125090 0.053499 0.102043 O\n0.626858 0.551413 0.102227 O\n0.624448 0.052296 0.101334 O\n0.875100 0.447999 0.398736 O\n0.874615 0.948595 0.399199 O\n0.374969 0.454023 0.396437 O\n0.374943 0.946417 0.398506 O\n0.874910 0.053499 0.602043 O\n0.876860 0.550510 0.602382 O\n0.375552 0.052296 0.601334 O\n0.373142 0.551413 0.602227 O\n0.125055 0.869765 0.774014 O\n0.125149 0.372377 0.772774 O\n0.624820 0.862402 0.772423 O\n0.624932 0.369960 0.773123 O\n0.129122 0.629422 0.227871 O\n0.127014 0.126780 0.227981 O\n0.620664 0.629316 0.227986 O\n0.622973 0.125677 0.228477 O\n0.874851 0.372377 0.272774 O\n0.874945 0.869765 0.274014 O\n0.375068 0.369960 0.273123 O\n0.375180 0.862402 0.272423 O\n0.872986 0.126780 0.727981 O\n0.870878 0.629422 0.727871 O\n0.377027 0.125677 0.728477 O\n0.379336 0.629316 0.727986 O\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Mn",
"H",
"O"
],
"chemical_system": "H-Mn-O",
"density": 4.580963028493575,
"density_atomic": 0.09774732837833987,
"volume": 757.0539392501482,
"volume_molar": 6.16092619604984,
"formula_full": "Mn24 H2 O48",
"formula_reduced": "Mn12HO24",
"formula_anonymous": "AB12C24",
"energy": -595.7816651,
"energy_per_atom": -8.051103582432432,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.7736651,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 74.0592318,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.968000Z",
"spacegroup": 7
},
{
"id": "mp-1225867",
"created_at": "2022-09-04T14:40:31.315301Z",
"structure_string": "Er4 Fe34 C3\n1.0\n4.315052 2.487274 4.138150\n-4.289056 2.450493 4.133094\n-0.037462 -9.892780 8.281579\nEr Fe C\n4 34 3\ndirect\n0.663519 0.654339 0.327516 Er\n0.661108 0.660291 0.825924 Er\n0.336481 0.345661 0.172484 Er\n0.338892 0.339709 0.674076 Er\n0.902277 0.903807 0.452169 Fe\n0.904774 0.904215 0.950628 Fe\n0.097723 0.096193 0.047831 Fe\n0.095226 0.095785 0.549372 Fe\n0.341500 0.344727 0.426284 Fe\n0.343155 0.342599 0.924211 Fe\n0.341737 0.850991 0.172216 Fe\n0.344106 0.849514 0.673156 Fe\n0.852511 0.344901 0.172920 Fe\n0.848937 0.344790 0.673069 Fe\n0.658500 0.655273 0.073716 Fe\n0.656845 0.657401 0.575789 Fe\n0.658263 0.149009 0.327784 Fe\n0.655894 0.150486 0.826844 Fe\n0.147489 0.655099 0.327080 Fe\n0.151063 0.655210 0.826931 Fe\n0.284813 0.715682 0.500064 Fe\n0.284458 0.715460 0.999858 Fe\n0.716114 0.999653 0.142011 Fe\n0.709246 0.000007 0.646531 Fe\n0.001409 0.290626 0.354581 Fe\n0.999188 0.291359 0.853746 Fe\n0.283886 0.000347 0.357989 Fe\n0.290754 0.999993 0.853469 Fe\n0.998591 0.709374 0.145419 Fe\n0.000812 0.708641 0.646254 Fe\n0.715187 0.284318 0.999936 Fe\n0.715542 0.284540 0.500142 Fe\n0.000000 0.000000 0.250000 Fe\n0.000000 0.000000 0.750000 Fe\n0.998995 0.499888 0.500364 Fe\n0.001005 0.500112 0.999636 Fe\n0.500345 0.998062 0.998972 Fe\n0.499655 0.001937 0.501028 Fe\n0.498785 0.499613 0.999635 C\n0.501215 0.500387 0.500365 C\n0.500000 0.000000 0.250000 C\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Er",
"Fe",
"C"
],
"chemical_system": "C-Er-Fe",
"density": 8.189926445239156,
"density_atomic": 0.07766180047743163,
"volume": 527.9300730597216,
"volume_molar": 7.754315149762751,
"formula_full": "Er4 Fe34 C3",
"formula_reduced": "Er4Fe34C3",
"formula_anonymous": "A3B4C34",
"energy": -336.19455931,
"energy_per_atom": -8.199867300243902,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.19455931,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 74.075413,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.939000Z",
"spacegroup": 2
}
]
}