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"results": [
{
"id": "mp-1099708",
"created_at": "2022-09-04T14:43:00.565224Z",
"structure_string": "Sr12 Ca20 Fe16 Co16 O80\n1.0\n0.045003 0.000504 10.750942\n11.257771 -0.005227 0.046983\n-5.658468 15.484015 -5.398367\nSr Ca Fe Co O\n12 20 16 16 80\ndirect\n0.308723 0.563891 0.610723 Sr\n0.807251 0.061022 0.609203 Sr\n0.806405 0.565437 0.611300 Sr\n0.195522 0.432831 0.385295 Sr\n0.200601 0.438571 0.895887 Sr\n0.694714 0.930685 0.385138 Sr\n0.059907 0.293993 0.610246 Sr\n0.056194 0.798667 0.610920 Sr\n0.557139 0.297019 0.611435 Sr\n0.449511 0.204995 0.892864 Sr\n0.944265 0.200869 0.385616 Sr\n0.950810 0.206882 0.893914 Sr\n0.304289 0.066140 0.105844 Ca\n0.303277 0.069714 0.606804 Ca\n0.302811 0.569265 0.106766 Ca\n0.800989 0.066127 0.104147 Ca\n0.803318 0.568377 0.105870 Ca\n0.195302 0.928962 0.389683 Ca\n0.200511 0.935078 0.899421 Ca\n0.691027 0.431706 0.388132 Ca\n0.698995 0.435911 0.897079 Ca\n0.698445 0.935041 0.896867 Ca\n0.054809 0.287100 0.105706 Ca\n0.051817 0.788685 0.104740 Ca\n0.551324 0.286396 0.105944 Ca\n0.552609 0.788112 0.104133 Ca\n0.556056 0.789341 0.608677 Ca\n0.444169 0.210332 0.389131 Ca\n0.443845 0.707088 0.390192 Ca\n0.449682 0.715551 0.898658 Ca\n0.942599 0.711720 0.389296 Ca\n0.948651 0.715005 0.899091 Ca\n0.105897 0.084293 0.244918 Fe\n0.112996 0.087642 0.754450 Fe\n0.102677 0.592908 0.246556 Fe\n0.109493 0.598251 0.755368 Fe\n0.600155 0.090936 0.246228 Fe\n0.603459 0.088793 0.749755 Fe\n0.602508 0.587117 0.246255 Fe\n0.610423 0.600081 0.757225 Fe\n0.354578 0.408959 0.244981 Fe\n0.363734 0.413583 0.755412 Fe\n0.351801 0.906792 0.248177 Fe\n0.362203 0.907975 0.752246 Fe\n0.851021 0.411907 0.247076 Fe\n0.857626 0.415992 0.756095 Fe\n0.854625 0.904520 0.242496 Fe\n0.854675 0.905663 0.753293 Fe\n0.008776 0.000273 0.003538 Co\n0.005904 0.997710 0.497278 Co\n0.007093 0.502686 0.003562 Co\n0.000017 0.499075 0.493913 Co\n0.508577 0.001003 0.003372 Co\n0.502490 0.998268 0.497597 Co\n0.508652 0.502988 0.003639 Co\n0.502063 0.497379 0.493397 Co\n0.259666 0.251849 0.005262 Co\n0.252921 0.245437 0.492882 Co\n0.258332 0.752496 0.003561 Co\n0.255415 0.750439 0.499050 Co\n0.759223 0.253184 0.005400 Co\n0.751914 0.249010 0.496704 Co\n0.757262 0.750684 0.001098 Co\n0.750576 0.744765 0.493795 Co\n0.126027 0.114589 0.485840 O\n0.127547 0.117590 0.992266 O\n0.115764 0.617554 0.488667 O\n0.124587 0.625429 0.993039 O\n0.614718 0.113831 0.486850 O\n0.628353 0.119314 0.991607 O\n0.616895 0.614654 0.478713 O\n0.624300 0.620006 0.988150 O\n0.140569 0.382099 0.021057 O\n0.137807 0.368899 0.505805 O\n0.137971 0.878486 0.015286 O\n0.131072 0.883596 0.504626 O\n0.643961 0.377452 0.016098 O\n0.626351 0.383111 0.503611 O\n0.638362 0.879609 0.015358 O\n0.633822 0.865023 0.506383 O\n0.366520 0.121359 0.485287 O\n0.374489 0.116021 0.990784 O\n0.380852 0.616263 0.489365 O\n0.377974 0.624394 0.992639 O\n0.879871 0.112251 0.491004 O\n0.871015 0.123070 0.992641 O\n0.864869 0.622549 0.484594 O\n0.871510 0.618457 0.985892 O\n0.391886 0.387371 0.019403 O\n0.384309 0.378520 0.506853 O\n0.388302 0.885431 0.015495 O\n0.388290 0.888002 0.509352 O\n0.886304 0.387377 0.016458 O\n0.884767 0.387407 0.503851 O\n0.888514 0.886788 0.015730 O\n0.883992 0.876608 0.505580 O\n0.095145 0.103581 0.140882 O\n0.093530 0.092069 0.643255 O\n0.085598 0.608384 0.140594 O\n0.078671 0.596897 0.641903 O\n0.586918 0.105633 0.140577 O\n0.584373 0.093623 0.639205 O\n0.592321 0.605879 0.141662 O\n0.584821 0.604983 0.645424 O\n0.440266 0.394400 0.353981 O\n0.450742 0.404183 0.864093 O\n0.439112 0.893204 0.357269 O\n0.456075 0.899192 0.860983 O\n0.940635 0.403550 0.356933 O\n0.946494 0.402456 0.862780 O\n0.943543 0.896383 0.352871 O\n0.947839 0.898037 0.862030 O\n0.343633 0.284410 0.140810 O\n0.337495 0.291101 0.645408 O\n0.339646 0.787909 0.141130 O\n0.337796 0.794018 0.640242 O\n0.841541 0.287634 0.141839 O\n0.830220 0.302409 0.642114 O\n0.838335 0.782421 0.136212 O\n0.828146 0.793618 0.640803 O\n0.195289 0.203058 0.354860 O\n0.193817 0.208717 0.862813 O\n0.197668 0.706905 0.357476 O\n0.204302 0.715503 0.863849 O\n0.688288 0.207702 0.357381 O\n0.689779 0.212455 0.858057 O\n0.698558 0.703408 0.354667 O\n0.703423 0.719805 0.864507 O\n0.421071 0.066415 0.249267 O\n0.420702 0.064623 0.744158 O\n0.422237 0.570052 0.248268 O\n0.432888 0.575067 0.759771 O\n0.923026 0.060242 0.239117 O\n0.932295 0.058946 0.751086 O\n0.922019 0.570918 0.248460 O\n0.932810 0.575214 0.761209 O\n0.172092 0.431406 0.239886 O\n0.183292 0.440691 0.752679 O\n0.170619 0.924437 0.247607 O\n0.186012 0.932431 0.760632 O\n0.668696 0.426293 0.246397 O\n0.679323 0.441581 0.759828 O\n0.673875 0.931824 0.240460 O\n0.673135 0.930057 0.752986 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.40397387122017,
"density_atomic": 0.0768517745318715,
"volume": 1873.7368249093738,
"volume_molar": 7.836046463055364,
"formula_full": "Sr12 Ca20 Fe16 Co16 O80",
"formula_reduced": "Sr3Ca5Fe4(CoO5)4",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1029.87857619,
"energy_per_atom": -7.151934556875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -912.61457619,
"band_gap": 0.0083000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 126.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.261000Z",
"spacegroup": 1
},
{
"id": "mp-685970",
"created_at": "2022-09-04T14:47:04.530161Z",
"structure_string": "Ce14 Gd18 O55\n1.0\n8.978535 -0.005747 -3.176948\n-4.474113 7.709541 -3.119873\n-0.025613 0.095093 18.988881\nCe Gd O\n14 18 55\ndirect\n0.496387 0.247587 0.873588 Ce\n0.489733 0.737768 0.620833 Ce\n0.724451 0.481976 0.616376 Ce\n0.758884 0.754451 0.502676 Ce\n0.495403 0.248197 0.371533 Ce\n0.702214 0.232782 0.740160 Ce\n0.485326 0.996002 0.496123 Ce\n0.759086 0.008247 0.874450 Ce\n0.978552 0.250187 0.615630 Ce\n0.755042 0.756336 0.005506 Ce\n0.706945 0.239087 0.241953 Ce\n0.490398 0.994038 0.001290 Ce\n0.758314 0.009344 0.375864 Ce\n0.982454 0.254150 0.117811 Ce\n0.006388 0.772549 0.890568 Gd\n0.240152 0.973640 0.625463 Gd\n0.010096 0.777688 0.390356 Gd\n0.294116 0.523402 0.871335 Gd\n0.275231 0.752056 0.753166 Gd\n0.245891 0.233055 0.989132 Gd\n0.242267 0.961878 0.124849 Gd\n0.533319 0.526938 0.760445 Gd\n0.270270 0.739119 0.248097 Gd\n0.293872 0.525618 0.383276 Gd\n0.243032 0.247888 0.482773 Gd\n0.528184 0.525217 0.260377 Gd\n0.529322 0.766409 0.137183 Gd\n0.715310 0.478185 0.117166 Gd\n0.001175 0.504425 0.512672 Gd\n0.008164 0.001819 0.247168 Gd\n0.003674 0.007631 0.750834 Gd\n0.975609 0.501384 0.014984 Gd\n0.231665 0.979708 0.755509 O\n0.231950 0.743709 0.872075 O\n0.227155 0.278464 0.873494 O\n0.009903 0.034159 0.630047 O\n0.242714 0.465260 0.736664 O\n0.016057 0.250953 0.508416 O\n0.257157 0.740511 0.629466 O\n0.223949 0.957008 0.244268 O\n0.741934 0.008288 0.000069 O\n0.235965 0.745329 0.373593 O\n0.524525 0.762956 0.751625 O\n0.520734 0.513863 0.877841 O\n0.485764 0.226544 0.989947 O\n0.235365 0.508640 0.488921 O\n0.520375 0.760029 0.506283 O\n0.248701 0.258260 0.362833 O\n0.480381 0.476875 0.620234 O\n0.474456 0.242655 0.740712 O\n0.010624 0.035501 0.128653 O\n0.235816 0.458683 0.237484 O\n0.254507 0.024970 0.512949 O\n0.517053 0.008588 0.871547 O\n0.761609 0.776543 0.885645 O\n0.017427 0.260122 0.005321 O\n0.253596 0.713286 0.114549 O\n0.759436 0.278432 0.873493 O\n0.987193 0.733569 -0.000254 O\n0.488115 0.984037 0.622419 O\n0.744325 0.013681 0.499623 O\n0.781991 0.513716 0.761465 O\n0.528315 0.769571 0.259269 O\n0.998288 0.979998 0.863083 O\n0.524587 0.518229 0.381057 O\n0.492514 0.239514 0.492492 O\n0.765485 0.744415 0.638192 O\n0.735896 0.495175 0.502077 O\n0.499675 0.743317 0.002615 O\n0.465588 0.476984 0.117393 O\n0.473198 0.241834 0.241234 O\n0.742837 0.239812 0.627831 O\n0.249889 0.016799 0.012911 O\n0.775200 0.042242 0.752816 O\n0.766459 0.778151 0.387878 O\n0.510961 0.011021 0.374377 O\n0.985968 0.510596 0.634282 O\n0.763261 0.279126 0.374564 O\n0.995256 0.735668 0.499581 O\n0.493745 0.994466 0.124788 O\n0.777482 0.515308 0.261641 O\n0.001540 0.987146 0.363613 O\n0.772635 0.749423 0.134607 O\n0.723899 0.487799 0.998169 O\n0.748253 0.237261 0.129985 O\n0.775607 0.039296 0.252031 O\n0.985560 0.511458 0.135888 O\n",
"nsites": 87,
"nelements": 3,
"elements": [
"Ce",
"Gd",
"O"
],
"chemical_system": "Ce-Gd-O",
"density": 7.149933480370597,
"density_atomic": 0.06604333057549368,
"volume": 1317.3169681464035,
"volume_molar": 9.118469204269056,
"formula_full": "Ce14 Gd18 O55",
"formula_reduced": "Ce14Gd18O55",
"formula_anonymous": "A14B18C55",
"energy": -944.09293128,
"energy_per_atom": -10.851642888275862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -906.30793128,
"band_gap": 1.4543,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 126.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.287000Z",
"spacegroup": 1
},
{
"id": "mp-1097058",
"created_at": "2022-09-04T14:48:22.451515Z",
"structure_string": "Li18 Mn36 O72\n1.0\n8.268102 -0.000429 2.727338\n4.135481 12.360145 1.358037\n0.233496 -0.005726 13.201542\nLi Mn O\n18 36 72\ndirect\n0.788621 0.750195 0.419766 Li\n0.462856 0.749526 0.079537 Li\n0.205070 0.915644 0.913074 Li\n0.795119 0.082372 0.085232 Li\n0.882562 0.916286 0.586403 Li\n0.206892 0.585930 0.249803 Li\n0.457882 0.085655 0.749638 Li\n0.876554 0.250962 0.251240 Li\n0.542084 0.250556 0.918831 Li\n0.792841 0.413237 0.750719 Li\n0.544422 0.913183 0.250847 Li\n0.116319 0.416402 0.085879 Li\n0.467004 0.415820 0.413942 Li\n0.209526 0.249622 0.580866 Li\n0.884601 0.582942 0.913919 Li\n0.536690 0.583448 0.586381 Li\n0.122992 0.750278 0.750503 Li\n0.117952 0.082736 0.414706 Li\n0.828712 0.334377 0.497190 Mn\n0.995466 0.168675 0.834868 Mn\n0.168234 0.830705 0.333525 Mn\n0.672194 0.502197 0.164537 Mn\n0.162861 0.166261 0.003186 Mn\n0.167412 0.997307 0.166253 Mn\n0.503099 0.668828 0.335963 Mn\n0.168188 0.666682 0.504681 Mn\n0.505256 0.165735 0.330874 Mn\n0.169252 0.330886 0.834032 Mn\n0.001763 0.831209 0.165718 Mn\n0.841686 0.834054 0.995545 Mn\n0.675376 0.164855 0.496825 Mn\n0.330767 0.498023 0.833955 Mn\n0.504811 0.332129 0.168306 Mn\n0.837137 0.334037 0.004065 Mn\n0.324520 0.834306 0.505223 Mn\n0.998272 0.499827 0.499608 Mn\n0.825212 0.502233 0.335784 Mn\n0.838569 0.666236 0.669456 Mn\n0.325393 0.166612 0.169124 Mn\n0.160803 0.331897 0.330705 Mn\n0.496213 0.832137 0.668383 Mn\n0.500265 0.500578 0.000568 Mn\n0.677962 0.831093 0.830594 Mn\n0.503329 0.999521 0.998797 Mn\n0.499700 0.000279 0.500734 Mn\n0.499960 0.665745 0.831153 Mn\n0.168729 0.497491 0.667157 Mn\n0.162808 0.002311 0.665575 Mn\n0.829110 0.668859 0.164714 Mn\n0.163893 0.665489 0.994780 Mn\n0.838928 0.997820 0.334383 Mn\n0.835567 0.169276 0.666348 Mn\n0.500734 0.331140 0.666031 Mn\n0.836767 0.002259 0.834663 Mn\n0.548895 0.168838 0.171978 O\n0.392537 0.006831 0.159108 O\n0.762866 0.823634 0.150165 O\n0.241721 0.843894 0.172942 O\n0.247102 0.509209 0.988225 O\n0.066846 0.824300 0.005346 O\n0.762695 0.157279 0.827870 O\n0.756543 0.008306 0.488822 O\n0.761170 0.324787 0.651721 O\n0.614218 0.840637 0.988120 O\n0.424556 0.322756 0.322225 O\n0.888070 0.510714 0.177658 O\n0.605102 0.006092 0.340963 O\n0.926043 0.010687 0.676960 O\n0.764725 0.990728 0.989101 O\n0.935007 0.176195 0.000962 O\n0.609985 0.669390 0.672139 O\n0.053281 0.494437 0.340969 O\n0.940950 0.506571 0.659708 O\n0.236306 0.010165 0.012251 O\n0.071591 0.323870 0.995970 O\n0.898007 0.346813 0.343364 O\n0.758414 0.153087 0.341646 O\n0.452566 0.496119 0.158808 O\n0.754779 0.490482 0.489906 O\n0.390425 0.159096 0.010844 O\n0.591538 0.174141 0.651605 O\n0.753285 0.821154 0.675167 O\n0.938221 0.992051 0.176633 O\n0.549846 0.505691 0.841178 O\n0.250314 0.673783 0.349283 O\n0.546389 0.840753 0.511506 O\n0.414716 0.342668 0.824406 O\n0.599679 0.656525 0.167114 O\n0.383702 0.677339 0.506273 O\n0.602183 0.340589 0.011607 O\n0.397667 0.659163 0.990175 O\n0.074518 0.657295 0.661505 O\n0.755676 0.489893 0.010489 O\n0.244161 0.845519 0.658652 O\n0.064605 0.010876 0.823692 O\n0.234034 0.174294 0.849494 O\n0.106324 0.157040 0.160641 O\n0.454746 0.159047 0.490048 O\n0.935798 0.677626 0.996167 O\n0.251669 0.653766 0.840096 O\n0.939745 0.659195 0.510798 O\n0.920084 0.841781 0.323648 O\n0.108814 0.824244 0.496027 O\n0.601045 0.511055 0.322870 O\n0.412633 0.823568 0.350378 O\n0.075780 0.673237 0.151414 O\n0.112742 0.489372 0.824017 O\n0.743952 0.656824 0.333462 O\n0.240561 0.510643 0.513064 O\n0.915622 0.323692 0.849338 O\n0.057026 0.341121 0.489089 O\n0.752917 0.671412 0.822486 O\n0.605119 0.323608 0.505439 O\n0.245106 0.990688 0.511130 O\n0.075928 0.988733 0.323566 O\n0.912830 0.847032 0.842160 O\n0.890377 0.176416 0.503146 O\n0.251704 0.172735 0.322009 O\n0.433123 0.823019 0.822454 O\n0.752744 0.345209 0.158050 O\n0.393857 0.491886 0.676498 O\n0.252343 0.321717 0.174744 O\n0.395151 0.994749 0.659310 O\n0.083167 0.156475 0.672149 O\n0.240885 0.344548 0.673868 O\n0.612084 0.994032 0.840400 O\n",
"nsites": 126,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.029350384488502,
"density_atomic": 0.09393993727276705,
"volume": 1341.2825647747914,
"volume_molar": 6.410628892069532,
"formula_full": "Li18 Mn36 O72",
"formula_reduced": "LiMn2O4",
"formula_anonymous": "AB2C4",
"energy": -978.51959272,
"energy_per_atom": -7.766028513650793,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -869.00759272,
"band_gap": 0.3487999999999998,
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"is_magnetic": true,
"total_magnetization": 126.0000018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:32.934000Z",
"spacegroup": 1
},
{
"id": "mp-1199729",
"created_at": "2022-09-04T14:39:40.326792Z",
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"elements": [
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},
{
"id": "mp-1076502",
"created_at": "2022-09-04T14:43:20.506105Z",
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{
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{
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"structure_string": "Mn26 As18 C1 O57\n1.0\n6.839961 -11.847160 0.000000\n6.839961 11.847160 0.000000\n0.000000 0.000000 9.001435\nMn As C O\n26 18 1 57\ndirect\n0.988245 0.748416 0.348977 Mn\n0.251584 0.239829 0.348977 Mn\n0.760171 0.011755 0.348977 Mn\n0.345051 0.918527 0.650160 Mn\n0.081473 0.426524 0.650160 Mn\n0.573476 0.654949 0.650160 Mn\n0.492128 0.494499 0.304127 Mn\n0.505501 0.997629 0.304127 Mn\n0.002371 0.507872 0.304127 Mn\n0.841054 0.172527 0.696546 Mn\n0.827473 0.668527 0.696546 Mn\n0.331473 0.158946 0.696546 Mn\n0.000000 0.000000 0.297523 Mn\n0.333333 0.666667 0.701180 Mn\n0.660218 0.577561 0.003129 Mn\n0.422439 0.082657 0.003129 Mn\n0.917343 0.339782 0.003129 Mn\n0.667706 0.087527 0.996497 Mn\n0.912473 0.580178 0.996497 Mn\n0.419822 0.332294 0.996497 Mn\n0.747021 0.743094 0.309226 Mn\n0.256906 0.003927 0.309226 Mn\n0.996073 0.252979 0.309226 Mn\n0.586358 0.923506 0.690282 Mn\n0.076494 0.662852 0.690282 Mn\n0.337148 0.413642 0.690282 Mn\n0.761560 0.523815 0.347543 As\n0.476185 0.237745 0.347543 As\n0.762255 0.238440 0.347543 As\n0.572222 0.143153 0.652659 As\n0.856847 0.429069 0.652659 As\n0.570931 0.427778 0.652659 As\n0.251373 0.502528 0.377308 As\n0.497472 0.748845 0.377308 As\n0.251155 0.748627 0.377308 As\n0.081402 0.163894 0.622421 As\n0.836106 0.917508 0.622421 As\n0.082492 0.918598 0.622421 As\n0.861811 0.817709 0.012248 As\n0.182291 0.044102 0.012248 As\n0.955898 0.138189 0.012248 As\n0.470848 0.844659 0.986789 As\n0.155341 0.626188 0.986789 As\n0.373812 0.529152 0.986789 As\n0.666667 0.333333 0.999820 C\n0.100275 0.420280 0.374186 O\n0.579720 0.679995 0.374186 O\n0.320005 0.899725 0.374186 O\n0.232363 0.245909 0.627132 O\n0.754091 0.986454 0.627132 O\n0.013546 0.767637 0.627132 O\n0.720683 0.753679 0.076328 O\n0.246321 0.967005 0.076328 O\n0.032995 0.279317 0.076328 O\n0.612251 0.912871 0.922746 O\n0.087129 0.699380 0.922746 O\n0.300620 0.387749 0.922746 O\n0.671691 0.555844 0.238783 O\n0.444156 0.115847 0.238783 O\n0.884153 0.328309 0.238783 O\n0.662609 0.111029 0.760356 O\n0.888971 0.551579 0.760356 O\n0.448421 0.337391 0.760356 O\n0.923249 0.828921 0.197040 O\n0.171079 0.094328 0.197040 O\n0.905672 0.076751 0.197040 O\n0.409644 0.836987 0.802561 O\n0.163013 0.572657 0.802561 O\n0.427343 0.590356 0.802561 O\n0.841272 0.681800 0.942068 O\n0.318200 0.159472 0.942068 O\n0.840528 0.158728 0.942068 O\n0.486629 0.976653 0.062217 O\n0.023347 0.509976 0.062217 O\n0.490024 0.513371 0.062217 O\n0.258677 0.500089 0.580233 O\n0.499911 0.758588 0.580233 O\n0.241412 0.741323 0.580233 O\n0.074533 0.166641 0.419484 O\n0.833359 0.907893 0.419484 O\n0.092107 0.925467 0.419484 O\n0.815334 0.653825 0.454910 O\n0.346175 0.161509 0.454910 O\n0.838491 0.184666 0.454910 O\n0.518602 0.013290 0.544927 O\n0.986710 0.505312 0.544927 O\n0.494688 0.481398 0.544927 O\n0.302408 0.410750 0.328638 O\n0.589250 0.891658 0.328638 O\n0.108342 0.697592 0.328638 O\n0.030277 0.255558 0.671757 O\n0.744442 0.774720 0.671757 O\n0.225280 0.969723 0.671757 O\n0.889159 0.579540 0.235903 O\n0.420460 0.309619 0.235903 O\n0.690381 0.110841 0.235903 O\n0.444167 0.086733 0.763188 O\n0.913267 0.357435 0.763188 O\n0.642565 0.555833 0.763188 O\n0.609496 0.386080 0.999858 O\n0.613920 0.223416 0.999858 O\n0.776584 0.390504 0.999858 O\n",
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"elements": [
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"updated_at": "2021-11-28T01:34:54.307000Z",
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{
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{
"id": "mp-1076203",
"created_at": "2022-09-04T14:46:25.608050Z",
"structure_string": "La20 Sm12 Cr24 Fe8 O80\n1.0\n-0.019493 -0.007018 11.034268\n11.477545 0.023219 -0.020190\n-5.696034 16.019286 -5.516786\nLa Sm Cr Fe O\n20 12 24 8 80\ndirect\n0.309636 0.062311 0.613876 La\n0.305590 0.564264 0.612928 La\n0.812343 0.062087 0.613990 La\n0.804004 0.566071 0.616372 La\n0.186708 0.435105 0.380953 La\n0.189018 0.435037 0.884606 La\n0.191932 0.935347 0.380216 La\n0.690793 0.434612 0.382072 La\n0.688959 0.936549 0.379637 La\n0.050450 0.309508 0.120031 La\n0.055129 0.302881 0.616910 La\n0.057099 0.807777 0.618470 La\n0.554957 0.301348 0.614676 La\n0.438865 0.191769 0.378299 La\n0.436543 0.195707 0.884387 La\n0.435392 0.693869 0.380797 La\n0.439842 0.697219 0.887137 La\n0.939283 0.198953 0.382220 La\n0.941500 0.192305 0.882892 La\n0.946549 0.690274 0.382172 La\n0.304787 0.059977 0.112910 Sm\n0.303829 0.565874 0.115073 Sm\n0.800516 0.062312 0.110135 Sm\n0.803629 0.561781 0.118003 Sm\n0.188390 0.939739 0.884562 Sm\n0.701556 0.436324 0.892461 Sm\n0.694228 0.935763 0.883824 Sm\n0.052220 0.803910 0.116743 Sm\n0.553691 0.302961 0.114442 Sm\n0.546608 0.804112 0.118486 Sm\n0.557416 0.796728 0.614154 Sm\n0.938680 0.702612 0.887366 Sm\n0.004790 0.999713 0.000304 Cr\n0.001978 0.996461 0.496182 Cr\n0.003207 0.501847 0.997599 Cr\n0.002260 0.502528 0.503605 Cr\n0.504560 0.997254 0.998144 Cr\n0.506988 0.998922 0.503807 Cr\n0.505716 0.500290 0.000561 Cr\n0.503194 0.498215 0.500427 Cr\n0.253860 0.251042 0.002761 Cr\n0.252593 0.249389 0.501364 Cr\n0.250429 0.750472 0.000052 Cr\n0.254862 0.752164 0.502041 Cr\n0.750144 0.247290 0.996319 Cr\n0.753036 0.249704 0.501483 Cr\n0.752758 0.748781 0.001998 Cr\n0.751699 0.750887 0.498452 Cr\n0.116580 0.119771 0.242882 Cr\n0.120583 0.120965 0.745407 Cr\n0.120734 0.623912 0.241941 Cr\n0.620690 0.124364 0.241380 Cr\n0.618625 0.620317 0.247759 Cr\n0.369548 0.882848 0.253916 Cr\n0.859755 0.376881 0.246547 Cr\n0.870030 0.876273 0.750593 Cr\n0.112484 0.613201 0.753598 Fe\n0.614965 0.100071 0.747781 Fe\n0.617226 0.608608 0.754157 Fe\n0.368185 0.388408 0.245868 Fe\n0.368965 0.398303 0.756433 Fe\n0.374472 0.896037 0.755374 Fe\n0.856671 0.400808 0.755304 Fe\n0.862719 0.897635 0.246791 Fe\n0.112478 0.111820 0.474971 O\n0.116261 0.109549 0.974057 O\n0.116508 0.618615 0.481235 O\n0.107489 0.613356 0.967243 O\n0.614712 0.113535 0.479547 O\n0.614211 0.105722 0.969961 O\n0.615798 0.620673 0.479477 O\n0.615415 0.606203 0.970305 O\n0.136944 0.388106 0.024206 O\n0.139053 0.384724 0.527968 O\n0.136331 0.885586 0.027819 O\n0.138062 0.887093 0.524406 O\n0.634063 0.382169 0.022936 O\n0.641127 0.386296 0.528800 O\n0.635635 0.881655 0.027841 O\n0.640177 0.884257 0.527590 O\n0.369811 0.109562 0.485589 O\n0.363644 0.102051 0.972908 O\n0.365301 0.610020 0.479472 O\n0.366469 0.608429 0.976811 O\n0.865001 0.106773 0.475103 O\n0.861045 0.101399 0.970934 O\n0.863050 0.616103 0.476979 O\n0.864859 0.609252 0.970494 O\n0.391975 0.397061 0.030223 O\n0.391219 0.389687 0.529160 O\n0.388303 0.894591 0.025746 O\n0.397267 0.890032 0.530370 O\n0.880261 0.400336 0.021670 O\n0.889581 0.391403 0.529140 O\n0.889184 0.894791 0.028316 O\n0.887319 0.885812 0.519059 O\n0.082005 0.107582 0.120618 O\n0.065861 0.097461 0.620191 O\n0.086989 0.606947 0.118310 O\n0.094873 0.623169 0.644704 O\n0.583060 0.104742 0.118493 O\n0.581659 0.102925 0.631040 O\n0.591103 0.608907 0.122931 O\n0.601265 0.618952 0.645131 O\n0.457258 0.381181 0.357477 O\n0.453532 0.396830 0.872609 O\n0.447908 0.899211 0.379765 O\n0.462671 0.893025 0.871448 O\n0.948515 0.393734 0.366005 O\n0.947109 0.392247 0.872519 O\n0.947825 0.891246 0.368658 O\n0.960422 0.894765 0.875300 O\n0.359012 0.264952 0.138792 O\n0.350264 0.276272 0.649147 O\n0.352907 0.767889 0.136233 O\n0.359243 0.777758 0.646724 O\n0.837003 0.267104 0.130038 O\n0.848399 0.277827 0.648699 O\n0.863368 0.763188 0.144762 O\n0.826556 0.775652 0.624764 O\n0.205036 0.225628 0.364170 O\n0.207205 0.227300 0.865252 O\n0.198318 0.726128 0.364373 O\n0.209770 0.734338 0.860546 O\n0.698588 0.220974 0.363161 O\n0.703281 0.226274 0.854566 O\n0.693293 0.729501 0.373968 O\n0.717516 0.732140 0.860095 O\n0.423321 0.070888 0.243084 O\n0.426294 0.070792 0.751855 O\n0.410325 0.565744 0.243674 O\n0.426826 0.570447 0.752463 O\n0.899697 0.067304 0.243212 O\n0.905549 0.070882 0.749401 O\n0.914753 0.555846 0.245051 O\n0.923263 0.569143 0.757934 O\n0.181779 0.432548 0.249381 O\n0.177311 0.440303 0.752083 O\n0.154577 0.929631 0.245263 O\n0.184403 0.931941 0.755812 O\n0.653092 0.422243 0.244998 O\n0.671028 0.432719 0.759181 O\n0.674553 0.925874 0.244543 O\n0.650415 0.922738 0.749611 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.1822896525870865,
"density_atomic": 0.07094316734183596,
"volume": 2029.7937827633702,
"volume_molar": 8.488683245537416,
"formula_full": "La20 Sm12 Cr24 Fe8 O80",
"formula_reduced": "La5Sm3Cr6(FeO10)2",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1254.58515342,
"energy_per_atom": -8.71239689875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1133.60115342,
"band_gap": 0.2785000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 127.421324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.889000Z",
"spacegroup": 1
},
{
"id": "mp-1076496",
"created_at": "2022-09-04T14:39:29.127489Z",
"structure_string": "Sr16 Ca16 Mn32 O80\n1.0\n-0.001644 -0.012131 11.042109\n11.166806 0.000284 -0.001684\n-5.581989 15.734863 -5.537130\nSr Ca Mn O\n16 16 32 80\ndirect\n0.308830 0.559834 0.611231 Sr\n0.807545 0.056659 0.608721 Sr\n0.810655 0.558645 0.611191 Sr\n0.195831 0.439001 0.386318 Sr\n0.201014 0.442586 0.894069 Sr\n0.696353 0.439413 0.386208 Sr\n0.697643 0.937564 0.385912 Sr\n0.702146 0.941137 0.893869 Sr\n0.060982 0.299856 0.610579 Sr\n0.060027 0.802286 0.609811 Sr\n0.559114 0.301147 0.610826 Sr\n0.559209 0.801757 0.609687 Sr\n0.445845 0.197095 0.386356 Sr\n0.451413 0.201714 0.892217 Sr\n0.947119 0.196242 0.386322 Sr\n0.950340 0.201899 0.893448 Sr\n0.305222 0.063584 0.104490 Ca\n0.306953 0.058984 0.603990 Ca\n0.305438 0.564030 0.105787 Ca\n0.803787 0.063553 0.104064 Ca\n0.807036 0.563035 0.106189 Ca\n0.201711 0.936146 0.391944 Ca\n0.204385 0.938727 0.899570 Ca\n0.703349 0.439605 0.900074 Ca\n0.053992 0.291132 0.104971 Ca\n0.055945 0.791762 0.104816 Ca\n0.552863 0.290721 0.103476 Ca\n0.555422 0.790925 0.102925 Ca\n0.448114 0.704206 0.392004 Ca\n0.451453 0.709487 0.898324 Ca\n0.950190 0.704742 0.392027 Ca\n0.953958 0.710257 0.899578 Ca\n0.009710 0.000623 0.003731 Mn\n0.004700 0.997972 0.497343 Mn\n0.007175 0.502584 0.003307 Mn\n0.002278 0.499667 0.497615 Mn\n0.507946 0.000805 0.002822 Mn\n0.502192 0.998608 0.497441 Mn\n0.508422 0.502259 0.002997 Mn\n0.501904 0.499004 0.497227 Mn\n0.258140 0.252125 0.003659 Mn\n0.253422 0.247996 0.498557 Mn\n0.258343 0.752302 0.003008 Mn\n0.252600 0.748979 0.496929 Mn\n0.758301 0.253972 0.004665 Mn\n0.752898 0.249126 0.498356 Mn\n0.758447 0.749559 0.001719 Mn\n0.752575 0.746973 0.496283 Mn\n0.104769 0.085391 0.243558 Mn\n0.118442 0.093181 0.755645 Mn\n0.105254 0.598373 0.244872 Mn\n0.114734 0.604173 0.756622 Mn\n0.603262 0.085512 0.241478 Mn\n0.608766 0.099842 0.751852 Mn\n0.603672 0.592177 0.243188 Mn\n0.612891 0.596476 0.759095 Mn\n0.353285 0.408341 0.243420 Mn\n0.368286 0.408191 0.756185 Mn\n0.350709 0.897677 0.244067 Mn\n0.359790 0.904977 0.753872 Mn\n0.854585 0.409114 0.244387 Mn\n0.860180 0.415120 0.759585 Mn\n0.858779 0.896190 0.241659 Mn\n0.867938 0.903178 0.754226 Mn\n0.128404 0.118350 0.493831 O\n0.129963 0.121184 0.994902 O\n0.120884 0.623695 0.489438 O\n0.124955 0.626102 0.993229 O\n0.624920 0.122266 0.494343 O\n0.629190 0.125920 0.997942 O\n0.621959 0.622987 0.491592 O\n0.626787 0.621407 0.990617 O\n0.137518 0.382900 0.017227 O\n0.129205 0.375509 0.502709 O\n0.138381 0.880136 0.013092 O\n0.130959 0.876094 0.499035 O\n0.639401 0.384563 0.016694 O\n0.628421 0.375471 0.500846 O\n0.636454 0.877990 0.013460 O\n0.625267 0.871063 0.497472 O\n0.371431 0.116168 0.491744 O\n0.375211 0.117814 0.993379 O\n0.375775 0.623968 0.492730 O\n0.380115 0.624476 0.993955 O\n0.877562 0.121598 0.496666 O\n0.879672 0.122492 0.997466 O\n0.875251 0.622328 0.491866 O\n0.875554 0.618438 0.989915 O\n0.387665 0.385539 0.015560 O\n0.378510 0.376170 0.501924 O\n0.387776 0.883555 0.014246 O\n0.377877 0.878503 0.502739 O\n0.885341 0.385730 0.014169 O\n0.878407 0.375728 0.501257 O\n0.889909 0.881995 0.015050 O\n0.880503 0.873332 0.498985 O\n0.086867 0.090100 0.133359 O\n0.087071 0.074889 0.640282 O\n0.075175 0.596089 0.131143 O\n0.071766 0.583504 0.638926 O\n0.580055 0.092325 0.131537 O\n0.574598 0.078502 0.635268 O\n0.578228 0.596069 0.131730 O\n0.576364 0.579857 0.643415 O\n0.429678 0.417658 0.356874 O\n0.449008 0.415436 0.873281 O\n0.431982 0.913257 0.358952 O\n0.449042 0.913377 0.870255 O\n0.930821 0.417203 0.357627 O\n0.945637 0.415027 0.872676 O\n0.937492 0.914421 0.357478 O\n0.949546 0.910921 0.871738 O\n0.334259 0.291202 0.133286 O\n0.329631 0.301341 0.639384 O\n0.325311 0.786812 0.131459 O\n0.319459 0.803728 0.638358 O\n0.836271 0.293623 0.134555 O\n0.825860 0.315794 0.644352 O\n0.831481 0.783575 0.129242 O\n0.824205 0.806514 0.636666 O\n0.181091 0.188882 0.357213 O\n0.194502 0.206179 0.870613 O\n0.191253 0.697730 0.359656 O\n0.203190 0.712814 0.872961 O\n0.681661 0.183377 0.356220 O\n0.688522 0.209222 0.870050 O\n0.690078 0.687267 0.357530 O\n0.702830 0.707256 0.872001 O\n0.424608 0.058521 0.238083 O\n0.426757 0.066111 0.745160 O\n0.426262 0.577889 0.246272 O\n0.438695 0.583089 0.762163 O\n0.925999 0.062021 0.236920 O\n0.942768 0.067215 0.752552 O\n0.926615 0.577410 0.247482 O\n0.936909 0.579689 0.763737 O\n0.174002 0.428305 0.237961 O\n0.190407 0.441838 0.753844 O\n0.173689 0.917404 0.245840 O\n0.186966 0.927195 0.762565 O\n0.673012 0.424072 0.236710 O\n0.682906 0.430130 0.762750 O\n0.679346 0.921556 0.237206 O\n0.692619 0.941934 0.754224 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.3504093140404185,
"density_atomic": 0.07424762605323477,
"volume": 1939.4559483525238,
"volume_molar": 8.11088661027652,
"formula_full": "Sr16 Ca16 Mn32 O80",
"formula_reduced": "SrCaMn2O5",
"formula_anonymous": "ABC2D5",
"energy": -1115.2911212,
"energy_per_atom": -7.745077230555555,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1006.9551212,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 127.6066658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.915000Z",
"spacegroup": 1
},
{
"id": "mp-1076194",
"created_at": "2022-09-04T14:42:53.208713Z",
"structure_string": "La24 Sm8 Cr16 Fe16 O80\n1.0\n0.000140 -0.007049 11.185609\n11.558163 -0.010144 0.000074\n-5.793618 16.145184 -5.602967\nLa Sm Cr Fe O\n24 8 16 16 80\ndirect\n0.301744 0.062893 0.613225 La\n0.301541 0.564349 0.613960 La\n0.802036 0.065071 0.614177 La\n0.802485 0.564168 0.616425 La\n0.188093 0.434986 0.385888 La\n0.184679 0.438565 0.886397 La\n0.186260 0.934936 0.383598 La\n0.688066 0.436357 0.386793 La\n0.687973 0.935838 0.386178 La\n0.687768 0.936304 0.886722 La\n0.050473 0.300366 0.114445 La\n0.051887 0.299676 0.613627 La\n0.051795 0.800935 0.615143 La\n0.552008 0.299082 0.114228 La\n0.551686 0.301576 0.615279 La\n0.549324 0.800392 0.114448 La\n0.551820 0.800015 0.613959 La\n0.435911 0.198261 0.383845 La\n0.438591 0.200809 0.886275 La\n0.435885 0.699005 0.383623 La\n0.435420 0.698560 0.885870 La\n0.935564 0.198044 0.383340 La\n0.936566 0.198687 0.886118 La\n0.935947 0.698221 0.383681 La\n0.297413 0.063242 0.112626 Sm\n0.297399 0.563857 0.112883 Sm\n0.798164 0.063232 0.112163 Sm\n0.799588 0.564993 0.112343 Sm\n0.186625 0.936128 0.888949 Sm\n0.687956 0.436533 0.890043 Sm\n0.049186 0.796610 0.111493 Sm\n0.938315 0.702425 0.888122 Sm\n0.998768 0.000014 0.002168 Cr\n0.998917 0.999364 0.499546 Cr\n0.996803 0.501711 0.000194 Cr\n0.998838 0.500014 0.499777 Cr\n0.496952 0.000773 0.000443 Cr\n0.498555 0.000041 0.499278 Cr\n0.498085 0.501160 0.001423 Cr\n0.499048 0.500021 0.499914 Cr\n0.248547 0.250012 0.000507 Cr\n0.248378 0.249438 0.499242 Cr\n0.247329 0.752532 0.001894 Cr\n0.248356 0.749765 0.499275 Cr\n0.749101 0.251837 0.001796 Cr\n0.748427 0.250448 0.500042 Cr\n0.748889 0.750254 0.000493 Cr\n0.749027 0.750156 0.499864 Cr\n0.109239 0.101287 0.245853 Fe\n0.113718 0.105034 0.752462 Fe\n0.109940 0.605401 0.246669 Fe\n0.111258 0.608461 0.752437 Fe\n0.610371 0.103370 0.247530 Fe\n0.613521 0.107507 0.751469 Fe\n0.610472 0.603789 0.246753 Fe\n0.615445 0.604072 0.753706 Fe\n0.360877 0.392564 0.246856 Fe\n0.364827 0.395588 0.751503 Fe\n0.356918 0.893042 0.246618 Fe\n0.360368 0.895632 0.752135 Fe\n0.860648 0.393493 0.247490 Fe\n0.859681 0.397431 0.752994 Fe\n0.861558 0.892483 0.245736 Fe\n0.865654 0.893553 0.752762 Fe\n0.110658 0.116315 0.476518 O\n0.111940 0.113023 0.975609 O\n0.111027 0.616338 0.476582 O\n0.105351 0.620998 0.975619 O\n0.610671 0.117235 0.476677 O\n0.610911 0.118535 0.978966 O\n0.610922 0.617402 0.477460 O\n0.611740 0.613995 0.975247 O\n0.134459 0.385365 0.025088 O\n0.134106 0.383263 0.522240 O\n0.133598 0.884439 0.028094 O\n0.133744 0.882870 0.522001 O\n0.634729 0.385818 0.023541 O\n0.634742 0.384474 0.523513 O\n0.634847 0.884691 0.024828 O\n0.634513 0.883948 0.522191 O\n0.360808 0.110002 0.476288 O\n0.356658 0.106598 0.973027 O\n0.361746 0.610901 0.477216 O\n0.359886 0.611183 0.978754 O\n0.862233 0.111690 0.478549 O\n0.861178 0.110607 0.978987 O\n0.862008 0.611250 0.476922 O\n0.857371 0.608089 0.971987 O\n0.383977 0.394940 0.028285 O\n0.383593 0.388504 0.521258 O\n0.380059 0.896149 0.026012 O\n0.384116 0.888402 0.521376 O\n0.881166 0.396659 0.026244 O\n0.883758 0.389951 0.522442 O\n0.886158 0.893031 0.029498 O\n0.884261 0.889025 0.522243 O\n0.114703 0.122220 0.144052 O\n0.103074 0.117646 0.644825 O\n0.112489 0.622783 0.142750 O\n0.101780 0.618858 0.644363 O\n0.613982 0.118410 0.143989 O\n0.603130 0.119617 0.643813 O\n0.616755 0.621566 0.144164 O\n0.602848 0.619365 0.645528 O\n0.457211 0.380847 0.355055 O\n0.468906 0.382033 0.856562 O\n0.456937 0.881869 0.354523 O\n0.464557 0.878859 0.856854 O\n0.957863 0.380471 0.355038 O\n0.962383 0.378608 0.857534 O\n0.957680 0.879863 0.354582 O\n0.969398 0.878047 0.857890 O\n0.358260 0.267240 0.143203 O\n0.352465 0.274933 0.643314 O\n0.357451 0.767168 0.143172 O\n0.351178 0.776924 0.644134 O\n0.856814 0.268524 0.143558 O\n0.852622 0.279346 0.645451 O\n0.865950 0.767626 0.143079 O\n0.853368 0.774165 0.644164 O\n0.206514 0.220827 0.354145 O\n0.214083 0.229678 0.856732 O\n0.208495 0.724136 0.355001 O\n0.213026 0.729870 0.858270 O\n0.707656 0.223352 0.355711 O\n0.711579 0.228720 0.858125 O\n0.706735 0.723634 0.355338 O\n0.723708 0.728823 0.856219 O\n0.417808 0.066360 0.244458 O\n0.422951 0.068597 0.750069 O\n0.418017 0.567188 0.243602 O\n0.424306 0.569798 0.749690 O\n0.917190 0.067034 0.243624 O\n0.922824 0.068224 0.750078 O\n0.917975 0.566994 0.243241 O\n0.923226 0.574248 0.756591 O\n0.173276 0.432693 0.250617 O\n0.174231 0.433018 0.749781 O\n0.165831 0.924154 0.243317 O\n0.172530 0.930986 0.756973 O\n0.672796 0.431010 0.250591 O\n0.671806 0.430827 0.757188 O\n0.674842 0.930548 0.250585 O\n0.675175 0.932248 0.750505 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.003122352608558,
"density_atomic": 0.06902443481426986,
"volume": 2086.217734161439,
"volume_molar": 8.72465059106142,
"formula_full": "La24 Sm8 Cr16 Fe16 O80",
"formula_reduced": "La3SmCr2(FeO5)2",
"formula_anonymous": "AB2C2D3E10",
"energy": -1243.7813535,
"energy_per_atom": -8.637370510416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1120.7413535,
"band_gap": 0.9252000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 127.6870247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.443000Z",
"spacegroup": 1
},
{
"id": "mp-1076184",
"created_at": "2022-09-04T14:48:10.921945Z",
"structure_string": "Sr8 Ca24 Mn32 O80\n1.0\n0.000083 0.007176 10.997017\n11.188158 0.004319 0.000030\n-5.588234 15.396756 -5.488585\nSr Ca Mn O\n8 24 32 80\ndirect\n0.308161 0.561030 0.609941 Sr\n0.806386 0.059532 0.609800 Sr\n0.198318 0.440984 0.892382 Sr\n0.057087 0.298606 0.608697 Sr\n0.057782 0.800396 0.610010 Sr\n0.557909 0.299340 0.610108 Sr\n0.448237 0.200318 0.890535 Sr\n0.946214 0.199687 0.387370 Sr\n0.305744 0.063361 0.106975 Ca\n0.306102 0.060341 0.604347 Ca\n0.306216 0.564151 0.108431 Ca\n0.805159 0.062506 0.105205 Ca\n0.806164 0.563416 0.107098 Ca\n0.805331 0.562664 0.606091 Ca\n0.199441 0.436740 0.392279 Ca\n0.199427 0.935527 0.392379 Ca\n0.199649 0.938210 0.895693 Ca\n0.698119 0.437260 0.392803 Ca\n0.701124 0.438088 0.895566 Ca\n0.698276 0.935570 0.391998 Ca\n0.700215 0.936923 0.894030 Ca\n0.056279 0.293726 0.107490 Ca\n0.055894 0.793479 0.106965 Ca\n0.556648 0.293883 0.108087 Ca\n0.556425 0.793736 0.107174 Ca\n0.556531 0.794189 0.606258 Ca\n0.448929 0.206105 0.391720 Ca\n0.449087 0.706241 0.392654 Ca\n0.451098 0.707313 0.895323 Ca\n0.950152 0.206866 0.895285 Ca\n0.948594 0.705019 0.391717 Ca\n0.948860 0.707639 0.894387 Ca\n0.006081 0.000224 0.000448 Mn\n0.004661 0.997922 0.497840 Mn\n0.005768 0.501140 0.001875 Mn\n0.003174 0.500200 0.497363 Mn\n0.506831 0.000037 0.001583 Mn\n0.503806 0.998355 0.497748 Mn\n0.507617 0.501806 0.002290 Mn\n0.504933 0.500138 0.498007 Mn\n0.256047 0.250697 0.002472 Mn\n0.254530 0.247658 0.496965 Mn\n0.256289 0.752000 0.001656 Mn\n0.255179 0.749687 0.497589 Mn\n0.756695 0.250588 0.000843 Mn\n0.752864 0.249919 0.497851 Mn\n0.756208 0.750336 0.000327 Mn\n0.753309 0.747753 0.497314 Mn\n0.111442 0.094445 0.247417 Mn\n0.112092 0.095213 0.753266 Mn\n0.110057 0.596232 0.249794 Mn\n0.109171 0.600457 0.751153 Mn\n0.607508 0.095685 0.249175 Mn\n0.610929 0.094128 0.749516 Mn\n0.609348 0.596028 0.249475 Mn\n0.614987 0.601695 0.752973 Mn\n0.359168 0.403638 0.249980 Mn\n0.366126 0.404798 0.751955 Mn\n0.359065 0.903056 0.249896 Mn\n0.364043 0.903242 0.750477 Mn\n0.858583 0.405839 0.248731 Mn\n0.859819 0.406867 0.752608 Mn\n0.858763 0.899833 0.247441 Mn\n0.859410 0.900885 0.752142 Mn\n0.127238 0.116583 0.489252 O\n0.123266 0.119861 0.988992 O\n0.122395 0.620936 0.485552 O\n0.122547 0.625499 0.991630 O\n0.619850 0.118509 0.484763 O\n0.628013 0.119045 0.991365 O\n0.623345 0.619769 0.487584 O\n0.625459 0.621475 0.988945 O\n0.134376 0.379658 0.014516 O\n0.132671 0.377882 0.505373 O\n0.136060 0.881121 0.012472 O\n0.136085 0.879612 0.507218 O\n0.638246 0.382081 0.014002 O\n0.634793 0.382049 0.508235 O\n0.635653 0.879186 0.012310 O\n0.629982 0.874084 0.507439 O\n0.371533 0.114586 0.485768 O\n0.373445 0.116520 0.992403 O\n0.375012 0.619545 0.486678 O\n0.378386 0.623728 0.992375 O\n0.870649 0.115377 0.488130 O\n0.874556 0.117919 0.988195 O\n0.870520 0.616867 0.486464 O\n0.873478 0.618034 0.988412 O\n0.387208 0.384410 0.015726 O\n0.382857 0.378719 0.505111 O\n0.386129 0.882284 0.012299 O\n0.384939 0.880769 0.510202 O\n0.885629 0.382355 0.012654 O\n0.879306 0.384611 0.508298 O\n0.886092 0.882264 0.012393 O\n0.881630 0.876879 0.504645 O\n0.079845 0.093875 0.131036 O\n0.078647 0.082756 0.634770 O\n0.078301 0.594625 0.132466 O\n0.073542 0.586333 0.632746 O\n0.579128 0.093439 0.132912 O\n0.575503 0.085605 0.631009 O\n0.580167 0.595219 0.133271 O\n0.578168 0.591539 0.632819 O\n0.445571 0.406766 0.365541 O\n0.447847 0.412450 0.869434 O\n0.444367 0.904847 0.365440 O\n0.449166 0.908126 0.867855 O\n0.943919 0.413209 0.364238 O\n0.943968 0.405762 0.868103 O\n0.945346 0.907311 0.364215 O\n0.946546 0.904570 0.868944 O\n0.328767 0.289089 0.134570 O\n0.326390 0.291399 0.633350 O\n0.329139 0.790397 0.134381 O\n0.327033 0.795025 0.632245 O\n0.829921 0.289607 0.134071 O\n0.823367 0.297999 0.634515 O\n0.827479 0.786531 0.131754 O\n0.823759 0.791478 0.632707 O\n0.193821 0.208720 0.364483 O\n0.193748 0.206993 0.868778 O\n0.196709 0.711304 0.366809 O\n0.195481 0.710919 0.867633 O\n0.690076 0.210658 0.365226 O\n0.694955 0.210700 0.866961 O\n0.693951 0.709343 0.365594 O\n0.699080 0.715467 0.869653 O\n0.425143 0.071686 0.249329 O\n0.426740 0.065785 0.743303 O\n0.426577 0.572110 0.249817 O\n0.437170 0.573258 0.757431 O\n0.926738 0.061773 0.241317 O\n0.934258 0.070766 0.757468 O\n0.925087 0.572664 0.249116 O\n0.928209 0.574748 0.751549 O\n0.177071 0.425998 0.249642 O\n0.185620 0.439620 0.750591 O\n0.178027 0.925374 0.249432 O\n0.186516 0.934042 0.758611 O\n0.676509 0.425910 0.249458 O\n0.684610 0.435422 0.758200 O\n0.677429 0.927409 0.250068 O\n0.677183 0.925804 0.750773 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.119044160731038,
"density_atomic": 0.07598676149839012,
"volume": 1895.066945352722,
"volume_molar": 7.925249926762027,
"formula_full": "Sr8 Ca24 Mn32 O80",
"formula_reduced": "SrCa3Mn4O10",
"formula_anonymous": "AB3C4D10",
"energy": -1118.34737203,
"energy_per_atom": -7.766301194652779,
"energy_above_hull": null,
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"energy_uncorrected": -1010.01137203,
"band_gap": 0.0,
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"total_magnetization": 127.7812452,
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"updated_at": "2021-11-28T01:38:34.460000Z",
"spacegroup": 1
}
]
}