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{
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"results": [
{
"id": "mp-568158",
"created_at": "2022-09-04T14:41:33.268978Z",
"structure_string": "Nd8 Fe92 B12\n1.0\n-7.038010 7.038010 7.038010\n7.038010 -7.038010 7.038010\n7.038010 7.038010 -7.038010\nNd Fe B\n8 92 12\ndirect\n0.000000 0.384904 0.500000 Nd\n0.615096 0.615096 0.615096 Nd\n0.000000 0.884904 0.500000 Nd\n0.500000 0.000000 0.884904 Nd\n0.884904 0.500000 0.000000 Nd\n0.500000 0.000000 0.384904 Nd\n0.384904 0.500000 0.000000 Nd\n0.115096 0.115096 0.115096 Nd\n0.748760 0.938814 0.444213 Fe\n0.690055 0.695453 0.251240 Fe\n0.580105 0.250000 0.830105 Fe\n0.500000 0.000000 0.137142 Fe\n0.494602 0.555787 0.804547 Fe\n0.953323 0.096152 0.676895 Fe\n0.137142 0.500000 0.000000 Fe\n0.005398 0.809945 0.061186 Fe\n0.276428 0.823105 0.919257 Fe\n0.567253 0.829591 0.191343 Fe\n0.676895 0.953323 0.096152 Fe\n0.080105 0.330105 0.750000 Fe\n0.750000 0.080105 0.330105 Fe\n0.637142 0.500000 0.000000 Fe\n0.875910 0.638248 0.808657 Fe\n0.829591 0.191343 0.567253 Fe\n0.638248 0.808657 0.875910 Fe\n0.308657 0.138248 0.375910 Fe\n0.938814 0.444213 0.748760 Fe\n0.046677 0.642829 0.723572 Fe\n0.830105 0.580105 0.250000 Fe\n0.362858 0.362858 0.362858 Fe\n0.804547 0.494602 0.555787 Fe\n0.776428 0.419257 0.323105 Fe\n0.903848 0.080743 0.857171 Fe\n0.432747 0.762337 0.624089 Fe\n0.500000 0.000000 0.637142 Fe\n0.695453 0.251240 0.690055 Fe\n0.944213 0.438814 0.248760 Fe\n0.250000 0.419895 0.169895 Fe\n0.262337 0.932747 0.124089 Fe\n0.555787 0.804547 0.494602 Fe\n0.195453 0.190055 0.751240 Fe\n0.248760 0.944213 0.438814 Fe\n0.191343 0.567253 0.829591 Fe\n0.080743 0.857171 0.903848 Fe\n0.862858 0.862858 0.862858 Fe\n0.223572 0.142829 0.546677 Fe\n0.361752 0.670409 0.237663 Fe\n0.323105 0.776428 0.419257 Fe\n0.251240 0.690055 0.695453 Fe\n0.737663 0.170409 0.861752 Fe\n0.176895 0.596152 0.453323 Fe\n0.055787 0.994602 0.304547 Fe\n0.691343 0.329591 0.067253 Fe\n0.438814 0.248760 0.944213 Fe\n0.751240 0.195453 0.190055 Fe\n0.453323 0.176895 0.596152 Fe\n0.000000 0.137142 0.500000 Fe\n0.096152 0.676895 0.953323 Fe\n0.169895 0.250000 0.419895 Fe\n0.750000 0.669895 0.919895 Fe\n0.857171 0.903848 0.080743 Fe\n0.808657 0.875910 0.638248 Fe\n0.250000 0.830105 0.580105 Fe\n0.124089 0.262337 0.932747 Fe\n0.669895 0.919895 0.750000 Fe\n0.309945 0.505398 0.561186 Fe\n0.546677 0.223572 0.142829 Fe\n0.142829 0.546677 0.223572 Fe\n0.505398 0.561186 0.309945 Fe\n0.624090 0.432747 0.762337 Fe\n0.561186 0.309945 0.505398 Fe\n0.596152 0.453323 0.176895 Fe\n0.580743 0.403848 0.357171 Fe\n0.061186 0.005398 0.809945 Fe\n0.190055 0.751240 0.195453 Fe\n0.330105 0.750000 0.080105 Fe\n0.237663 0.361752 0.670409 Fe\n0.919257 0.276428 0.823105 Fe\n0.138248 0.375910 0.308657 Fe\n0.809945 0.061186 0.005398 Fe\n0.919895 0.750000 0.669895 Fe\n0.994602 0.304547 0.055787 Fe\n0.403848 0.357171 0.580743 Fe\n0.375911 0.308657 0.138248 Fe\n0.170409 0.861752 0.737663 Fe\n0.823105 0.919257 0.276428 Fe\n0.444213 0.748760 0.938814 Fe\n0.000000 0.637142 0.500000 Fe\n0.067253 0.691343 0.329591 Fe\n0.861752 0.737663 0.170409 Fe\n0.642829 0.723572 0.046677 Fe\n0.762337 0.624090 0.432747 Fe\n0.670409 0.237663 0.361752 Fe\n0.357171 0.580743 0.403848 Fe\n0.419257 0.323105 0.776428 Fe\n0.304547 0.055787 0.994602 Fe\n0.932747 0.124089 0.262337 Fe\n0.329591 0.067253 0.691343 Fe\n0.723572 0.046677 0.642829 Fe\n0.419895 0.169895 0.250000 Fe\n0.936959 0.250000 0.186959 B\n0.813041 0.250000 0.063041 B\n0.563041 0.750000 0.313041 B\n0.313041 0.563041 0.750000 B\n0.686959 0.750000 0.436959 B\n0.750000 0.436959 0.686959 B\n0.750000 0.313041 0.563041 B\n0.063041 0.813041 0.250000 B\n0.186959 0.936959 0.250000 B\n0.436959 0.686959 0.750000 B\n0.250000 0.186959 0.936959 B\n0.250000 0.063041 0.813041 B\n",
"nsites": 112,
"nelements": 3,
"elements": [
"Nd",
"Fe",
"B"
],
"chemical_system": "B-Fe-Nd",
"density": 7.646623940461798,
"density_atomic": 0.0803171690866857,
"volume": 1394.4714595097255,
"volume_molar": 7.4979494776519715,
"formula_full": "Nd8 Fe92 B12",
"formula_reduced": "Nd2Fe23B3",
"formula_anonymous": "A2B3C23",
"energy": -908.21129317,
"energy_per_atom": -8.109029403303571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -908.21129317,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 201.6743611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.669000Z",
"spacegroup": 220
},
{
"id": "mp-706252",
"created_at": "2022-09-04T14:48:31.718071Z",
"structure_string": "Li8 Fe40 O64\n1.0\n8.414081 -0.004909 -0.017322\n-0.004942 8.376634 -0.015388\n-0.033808 -0.029779 16.765603\nLi Fe O\n8 40 64\ndirect\n0.127107 0.622543 0.062820 Li\n0.122800 0.630441 0.564794 Li\n0.124449 0.871190 0.684456 Li\n0.132134 0.122189 0.316076 Li\n0.368794 0.123349 0.436287 Li\n0.372981 0.124608 0.934871 Li\n0.623705 0.627092 0.313924 Li\n0.621944 0.624796 0.811843 Li\n0.006789 0.506791 0.254218 Fe\n0.004236 0.498732 0.749605 Fe\n0.126074 0.371345 0.439246 Fe\n0.126767 0.871527 0.189932 Fe\n0.129685 0.373899 0.936268 Fe\n0.127090 0.125830 0.811666 Fe\n0.246127 0.742148 0.373704 Fe\n0.248526 0.744671 0.873279 Fe\n0.249031 0.250053 0.125318 Fe\n0.247126 0.246978 0.624454 Fe\n0.368030 0.871841 0.058993 Fe\n0.364740 0.877904 0.561301 Fe\n0.374234 0.624407 0.188184 Fe\n0.372429 0.626923 0.688573 Fe\n0.376998 0.370673 0.318187 Fe\n0.376984 0.372977 0.812600 Fe\n0.494680 0.506556 0.998541 Fe\n0.504492 0.504348 0.501497 Fe\n0.502790 0.003015 0.252324 Fe\n0.500411 0.006497 0.750890 Fe\n0.621983 0.873597 0.935361 Fe\n0.620937 0.877066 0.435570 Fe\n0.619160 0.127275 0.059345 Fe\n0.626129 0.127367 0.563399 Fe\n0.623572 0.382275 0.191126 Fe\n0.626758 0.373966 0.688037 Fe\n0.744614 0.745649 0.124244 Fe\n0.747945 0.745741 0.625050 Fe\n0.746796 0.243204 0.376528 Fe\n0.746349 0.245284 0.872003 Fe\n0.874767 0.625807 0.936263 Fe\n0.874965 0.622266 0.438039 Fe\n0.882648 0.377958 0.062361 Fe\n0.873166 0.374820 0.563432 Fe\n0.875198 0.873581 0.313179 Fe\n0.876263 0.872230 0.807971 Fe\n0.879236 0.124933 0.192580 Fe\n0.876767 0.125877 0.686305 Fe\n0.003792 0.007170 0.499364 Fe\n0.003006 0.005391 0.997756 Fe\n0.113592 0.606520 0.438043 O\n0.115063 0.608205 0.937093 O\n0.131659 0.875086 0.064994 O\n0.133487 0.880578 0.562613 O\n0.118847 0.371856 0.053790 O\n0.106711 0.368441 0.557351 O\n0.108210 0.874497 0.309300 O\n0.141972 0.631345 0.186464 O\n0.134116 0.622488 0.687926 O\n0.115615 0.892842 0.815734 O\n0.125461 0.144205 0.436912 O\n0.124627 0.140461 0.929553 O\n0.115008 0.114815 0.187725 O\n0.106810 0.133436 0.694806 O\n0.133408 0.373840 0.318680 O\n0.139241 0.362517 0.818108 O\n0.375426 0.633789 0.071599 O\n0.374403 0.633300 0.568185 O\n0.383974 0.873249 0.440139 O\n0.388473 0.869851 0.940683 O\n0.367699 0.862420 0.184688 O\n0.379415 0.866840 0.685512 O\n0.384459 0.115225 0.062884 O\n0.378928 0.379988 0.432891 O\n0.394892 0.119935 0.565595 O\n0.362952 0.378157 0.930126 O\n0.375116 0.615376 0.303991 O\n0.376757 0.605661 0.809359 O\n0.377767 0.138771 0.310942 O\n0.359803 0.140406 0.810334 O\n0.381262 0.387370 0.190622 O\n0.390697 0.376988 0.692856 O\n0.616945 0.882038 0.055343 O\n0.622014 0.892159 0.559624 O\n0.634232 0.639243 0.937825 O\n0.638609 0.635717 0.438007 O\n0.624544 0.110578 0.939779 O\n0.629297 0.115726 0.447721 O\n0.610159 0.616473 0.186530 O\n0.620485 0.605628 0.688211 O\n0.642589 0.876554 0.316459 O\n0.633885 0.882368 0.819915 O\n0.631641 0.368862 0.065147 O\n0.637117 0.363638 0.569867 O\n0.619082 0.374850 0.307972 O\n0.611673 0.367647 0.805177 O\n0.635409 0.136246 0.181853 O\n0.640323 0.137874 0.681930 O\n0.872527 0.867004 0.431154 O\n0.861211 0.869049 0.933820 O\n0.875285 0.614382 0.058625 O\n0.873594 0.607156 0.559762 O\n0.871703 0.640127 0.315876 O\n0.874660 0.634206 0.815955 O\n0.865088 0.133664 0.066239 O\n0.862096 0.139571 0.568942 O\n0.884773 0.379494 0.939152 O\n0.867962 0.382080 0.444240 O\n0.880764 0.878157 0.192866 O\n0.869424 0.893223 0.690515 O\n0.868620 0.371060 0.184474 O\n0.863133 0.361553 0.682355 O\n0.871419 0.109876 0.308231 O\n0.888684 0.120561 0.805172 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.6560373902083905,
"density_atomic": 0.09478202588819733,
"volume": 1181.6586420310598,
"volume_molar": 6.353673814804905,
"formula_full": "Li8 Fe40 O64",
"formula_reduced": "LiFe5O8",
"formula_anonymous": "AB5C8",
"energy": -858.47511694,
"energy_per_atom": -7.66495640125,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -724.26711694,
"band_gap": 1.0368000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 200.0011661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.241000Z",
"spacegroup": 1
},
{
"id": "mp-704327",
"created_at": "2022-09-04T14:39:19.652818Z",
"structure_string": "Mn56 Pb24 O120\n1.0\n0.000000 0.000000 10.279888\n13.935337 0.000000 0.000000\n0.000000 17.764796 0.000000\nMn Pb O\n56 24 120\ndirect\n0.244008 0.496662 0.083047 Mn\n0.255992 0.996662 0.416953 Mn\n0.755992 0.503338 0.583047 Mn\n0.744008 0.003338 0.916953 Mn\n0.755992 0.503338 0.916953 Mn\n0.744008 0.003338 0.583047 Mn\n0.244008 0.496662 0.416953 Mn\n0.255992 0.996662 0.083047 Mn\n0.508096 0.991417 0.333778 Mn\n0.991904 0.491417 0.166222 Mn\n0.491904 0.008583 0.833778 Mn\n0.008096 0.508583 0.666222 Mn\n0.491904 0.008583 0.666222 Mn\n0.008096 0.508583 0.833778 Mn\n0.508096 0.991417 0.166222 Mn\n0.991904 0.491417 0.333778 Mn\n0.493824 0.493198 0.167198 Mn\n0.006176 0.993198 0.332802 Mn\n0.506176 0.506802 0.667198 Mn\n0.993824 0.006802 0.832802 Mn\n0.506176 0.506802 0.832802 Mn\n0.993824 0.006802 0.667198 Mn\n0.493824 0.493198 0.332802 Mn\n0.006176 0.993198 0.167198 Mn\n0.747611 0.143063 0.417194 Mn\n0.752389 0.643063 0.082806 Mn\n0.252389 0.856937 0.917194 Mn\n0.247611 0.356937 0.582806 Mn\n0.252389 0.856937 0.582806 Mn\n0.247611 0.356937 0.917194 Mn\n0.747611 0.143063 0.082806 Mn\n0.752389 0.643063 0.417194 Mn\n0.744263 0.350486 0.082369 Mn\n0.755737 0.850486 0.417631 Mn\n0.255737 0.649514 0.582369 Mn\n0.244263 0.149514 0.917631 Mn\n0.255737 0.649514 0.917631 Mn\n0.244263 0.149514 0.582369 Mn\n0.744263 0.350486 0.417631 Mn\n0.755737 0.850486 0.082369 Mn\n0.740265 0.490571 0.250000 Mn\n0.759735 0.990571 0.250000 Mn\n0.259735 0.509429 0.750000 Mn\n0.240265 0.009429 0.750000 Mn\n0.500000 0.500000 -0.000000 Mn\n-0.000000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n-0.000000 -0.000000 -0.000000 Mn\n-0.000000 0.500000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 -0.000000 -0.000000 Mn\n0.243696 0.491782 0.250000 Mn\n0.256304 0.991782 0.250000 Mn\n0.756304 0.508218 0.750000 Mn\n0.743696 0.008218 0.750000 Mn\n0.644344 0.739517 0.250000 Pb\n0.855656 0.239517 0.250000 Pb\n0.355656 0.260483 0.750000 Pb\n0.144344 0.760483 0.750000 Pb\n0.059276 0.752126 0.055384 Pb\n0.440724 0.252126 0.444616 Pb\n0.940724 0.247874 0.555384 Pb\n0.559276 0.747874 0.944616 Pb\n0.940724 0.247874 0.944616 Pb\n0.559276 0.747874 0.555384 Pb\n0.059276 0.752126 0.444616 Pb\n0.440724 0.252126 0.055384 Pb\n0.984754 0.732578 0.250000 Pb\n0.515246 0.232578 0.250000 Pb\n0.015246 0.267422 0.750000 Pb\n0.484754 0.767422 0.750000 Pb\n0.391058 0.742606 0.115741 Pb\n0.108942 0.242606 0.384259 Pb\n0.608942 0.257394 0.615741 Pb\n0.891058 0.757394 0.884259 Pb\n0.608942 0.257394 0.884259 Pb\n0.891058 0.757394 0.615741 Pb\n0.391058 0.742606 0.384259 Pb\n0.108942 0.242606 0.115741 Pb\n0.827431 0.079882 0.506139 O\n0.672569 0.579882 0.993861 O\n0.172569 0.920118 0.006139 O\n0.327431 0.420118 0.493861 O\n0.172569 0.920118 0.493861 O\n0.327431 0.420118 0.006139 O\n0.827431 0.079882 0.993861 O\n0.672569 0.579882 0.506139 O\n0.841498 0.423249 0.990184 O\n0.658502 0.923249 0.509816 O\n0.158502 0.576751 0.490184 O\n0.341498 0.076751 0.009816 O\n0.158502 0.576751 0.009816 O\n0.341498 0.076751 0.490184 O\n0.841498 0.423249 0.509816 O\n0.658502 0.923249 0.990184 O\n0.579217 0.072982 0.415614 O\n0.920783 0.572982 0.084386 O\n0.420783 0.927018 0.915614 O\n0.079217 0.427018 0.584386 O\n0.420783 0.927018 0.584386 O\n0.079217 0.427018 0.915614 O\n0.579217 0.072982 0.084386 O\n0.920783 0.572982 0.415614 O\n0.565700 0.419970 0.083723 O\n0.934300 0.919970 0.416277 O\n0.434300 0.580030 0.583723 O\n0.065700 0.080030 0.916277 O\n0.434300 0.580030 0.916277 O\n0.065700 0.080030 0.583723 O\n0.565700 0.419970 0.416277 O\n0.934300 0.919970 0.083723 O\n0.850145 0.068124 0.327712 O\n0.649855 0.568124 0.172288 O\n0.149855 0.931876 0.827712 O\n0.350145 0.431876 0.672288 O\n0.149855 0.931876 0.672288 O\n0.350145 0.431876 0.827712 O\n0.850145 0.068124 0.172288 O\n0.649855 0.568124 0.327712 O\n0.833141 0.413569 0.170002 O\n0.666859 0.913569 0.329998 O\n0.166859 0.586431 0.670002 O\n0.333141 0.086431 0.829998 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Rb\n0.767064 0.113271 0.217713 Rb\n0.164807 0.809682 0.153534 Rb\n0.335195 0.190317 0.653534 Rb\n0.835193 0.190318 0.846466 Rb\n0.664805 0.809683 0.346466 Rb\n0.220983 0.896578 0.404196 Rb\n0.279016 0.103423 0.904196 Rb\n0.779017 0.103422 0.595804 Rb\n0.720984 0.896577 0.095804 Rb\n0.879191 0.718357 0.409305 Rb\n0.620809 0.281644 0.909305 Rb\n0.120809 0.281643 0.590695 Rb\n0.379191 0.718356 0.090695 Rb\n0.598840 0.247926 0.292531 Rb\n0.901161 0.752075 0.792531 Rb\n0.401160 0.752074 0.707469 Rb\n0.098839 0.247925 0.207469 Rb\n0.325174 0.680313 0.344654 Rb\n0.174826 0.319685 0.844654 Rb\n0.674826 0.319687 0.655346 Rb\n0.825174 0.680315 0.155346 Rb\n0.865923 0.219717 0.476788 Rb\n0.634077 0.780283 0.976788 Rb\n0.134077 0.780283 0.523212 Rb\n0.365923 0.219717 0.023212 Rb\n0.293459 0.119391 0.526295 Rb\n0.206540 0.880609 0.026295 Rb\n0.706541 0.880609 0.473705 Rb\n0.793460 0.119391 0.973705 Rb\n0.627953 0.303190 0.532344 Rb\n0.872047 0.696811 0.032344 Rb\n0.372047 0.696810 0.467656 Rb\n0.127953 0.303189 0.967656 Rb\n0.197545 0.356159 0.464749 Rb\n0.302455 0.643840 0.964749 Rb\n0.802455 0.643841 0.535251 Rb\n0.697545 0.356160 0.035251 Rb\n0.003362 0.490111 0.349526 Mn\n0.496639 0.509888 0.849526 Mn\n0.996638 0.509889 0.650474 Mn\n0.503361 0.490112 0.150474 Mn\n0.991938 0.001912 0.348699 Mn\n0.508064 0.998091 0.848699 Mn\n0.008062 0.998088 0.651301 Mn\n0.491936 0.001909 0.151301 Mn\n0.485066 0.505468 0.348427 Mn\n0.014933 0.494531 0.848427 Mn\n0.514934 0.494532 0.651573 Mn\n0.985067 0.505469 0.151573 Mn\n0.508978 0.985477 0.349971 Mn\n0.991020 0.014522 0.849972 Mn\n0.491022 0.014523 0.650029 Mn\n0.008980 0.985478 0.150028 Mn\n0.454834 0.952733 0.250598 Mn\n0.045164 0.047267 0.750597 Mn\n0.545166 0.047267 0.749402 Mn\n0.954836 0.952733 0.249403 Mn\n0.952885 0.450849 0.250524 Mn\n0.547114 0.549151 0.750523 Mn\n0.047115 0.549151 0.749476 Mn\n0.452886 0.450849 0.249477 Mn\n0.015963 0.025956 0.450153 Mn\n0.484036 0.974045 0.950152 Mn\n0.984037 0.974044 0.549847 Mn\n0.515964 0.025955 0.049848 Mn\n0.521673 0.526101 0.450078 Mn\n0.978327 0.473901 0.950078 Mn\n0.478327 0.473899 0.549922 Mn\n0.021673 0.526099 0.049922 Mn\n0.026812 0.519659 0.450045 Mn\n0.473188 0.480341 0.950044 Mn\n0.973188 0.480341 0.549955 Mn\n0.526812 0.519659 0.049956 Mn\n0.527409 0.020402 0.450599 Mn\n0.972587 0.979595 0.950598 Mn\n0.472591 0.979598 0.549401 Mn\n0.027413 0.020405 0.049402 Mn\n0.367417 0.962159 0.311536 O\n0.132585 0.037842 0.811536 O\n0.632583 0.037841 0.688464 O\n0.867415 0.962158 0.188464 O\n0.922110 0.850767 0.310643 O\n0.577889 0.149232 0.810643 O\n0.077890 0.149233 0.689357 O\n0.422111 0.850768 0.189357 O\n0.107836 0.538830 0.294028 O\n0.392164 0.461170 0.794028 O\n0.892164 0.461170 0.705972 O\n0.607836 0.538830 0.205972 O\n0.390069 0.521923 0.399102 O\n0.109933 0.478078 0.899102 O\n0.609931 0.478077 0.600898 O\n0.890067 0.521922 0.100898 O\n0.131619 0.528869 0.508450 O\n0.368380 0.471131 0.008450 O\n0.868381 0.471131 0.491550 O\n0.631620 0.528869 0.991550 O\n0.979767 0.376297 0.399518 O\n0.520232 0.623702 0.899518 O\n0.020233 0.623703 0.600482 O\n0.479768 0.376298 0.100482 O\n0.597067 0.967717 0.296212 O\n0.902933 0.032283 0.796212 O\n0.402933 0.032283 0.703788 O\n0.097067 0.967717 0.203788 O\n0.027379 0.109246 0.294201 O\n0.472620 0.890752 0.794200 O\n0.972621 0.890754 0.705799 O\n0.527380 0.109248 0.205800 O\n0.875073 0.957767 0.399030 O\n0.624927 0.042232 0.899031 O\n0.124927 0.042233 0.600970 O\n0.375073 0.957768 0.100969 O\n0.364186 0.940846 0.489511 O\n0.135816 0.059154 0.989511 O\n0.635814 0.059154 0.510489 O\n0.864184 0.940846 0.010489 O\n0.564214 0.636817 0.509084 O\n0.935786 0.363183 0.009084 O\n0.435786 0.363183 0.490916 O\n0.064214 0.636817 0.990916 O\n0.460805 0.363608 0.310173 O\n0.039196 0.636392 0.810173 O\n0.539195 0.636392 0.689827 O\n0.960804 0.363608 0.189827 O\n0.851964 0.399871 0.312596 O\n0.648037 0.600129 0.812597 O\n0.148036 0.600129 0.687404 O\n0.351963 0.399871 0.187403 O\n0.529704 0.893037 0.400504 O\n0.970296 0.106964 0.900504 O\n0.470296 0.106963 0.599496 O\n0.029704 0.893036 0.099496 O\n0.623059 0.536358 0.388892 O\n0.876941 0.463643 0.888893 O\n0.376941 0.463642 0.611108 O\n0.123059 0.536357 0.111107 O\n0.132428 0.089017 0.389877 O\n0.367570 0.910983 0.889878 O\n0.867572 0.910983 0.610123 O\n0.632430 0.089017 0.110122 O\n0.074582 0.633991 0.389985 O\n0.425420 0.366010 0.889984 O\n0.925418 0.366009 0.610015 O\n0.574580 0.633990 0.110016 O\n0.012741 0.125406 0.508543 O\n0.487259 0.874595 0.008543 O\n0.987259 0.874594 0.491457 O\n0.512741 0.125405 0.991457 O\n0.452650 0.584002 0.294960 O\n0.047351 0.415999 0.794960 O\n0.547350 0.415998 0.705040 O\n0.952649 0.584001 0.205040 O\n0.542137 0.124569 0.390309 O\n0.957863 0.875432 0.890309 O\n0.457863 0.875431 0.609691 O\n0.042137 0.124568 0.109691 O\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"O"
],
"chemical_system": "Mn-O-Rb",
"density": 3.8979800782750225,
"density_atomic": 0.048273729940994936,
"volume": 3811.5969125423603,
"volume_molar": 12.474985395495382,
"formula_full": "Rb64 Mn40 O80",
"formula_reduced": "Rb8Mn5O10",
"formula_anonymous": "A5B8C10",
"energy": -1136.03596044,
"energy_per_atom": -6.174108480652174,
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"updated_at": "2021-11-28T01:36:30.284000Z",
"spacegroup": 14
},
{
"id": "mp-699908",
"created_at": "2022-09-04T14:42:16.826748Z",
"structure_string": "Mn36 P24 O96\n1.0\n10.197574 0.000000 0.000000\n0.000000 9.079192 0.000000\n0.000000 3.376882 21.048957\nMn P O\n36 24 96\ndirect\n0.295680 0.100647 0.703554 Mn\n0.584146 0.792704 0.783241 Mn\n0.894400 0.599832 0.606797 Mn\n0.204320 0.600647 0.203554 Mn\n0.885729 0.721898 0.424394 Mn\n0.779849 0.737042 0.140747 Mn\n0.915854 0.292704 0.283241 Mn\n0.385729 0.778102 0.075606 Mn\n0.216310 0.955392 0.542959 Mn\n0.387407 0.105639 0.416746 Mn\n0.610377 0.543202 0.256854 Mn\n0.394400 0.900168 0.893203 Mn\n0.094272 0.064844 0.059581 Mn\n0.105600 0.400168 0.393203 Mn\n0.612593 0.894361 0.583254 Mn\n0.110377 0.956798 0.243146 Mn\n0.405728 0.564844 0.559581 Mn\n0.716310 0.544608 0.957041 Mn\n0.905728 0.935156 0.940419 Mn\n0.889623 0.043202 0.756854 Mn\n0.112593 0.605639 0.916746 Mn\n0.114271 0.278102 0.575606 Mn\n0.887407 0.394361 0.083254 Mn\n0.704320 0.899353 0.296446 Mn\n0.415854 0.207296 0.216759 Mn\n0.720151 0.237042 0.640747 Mn\n0.389623 0.456798 0.743146 Mn\n0.605600 0.099832 0.106797 Mn\n0.084146 0.707296 0.716759 Mn\n0.594272 0.435156 0.440419 Mn\n0.795680 0.399353 0.796446 Mn\n0.279849 0.762958 0.359253 Mn\n0.783690 0.044608 0.457041 Mn\n0.283690 0.455392 0.042959 Mn\n0.614271 0.221898 0.924394 Mn\n0.220151 0.262958 0.859253 Mn\n0.369239 0.449607 0.327870 P\n0.943247 0.299835 0.939076 P\n0.854043 0.372165 0.499087 P\n0.068384 0.349451 0.718141 P\n0.145957 0.627835 0.500913 P\n0.568384 0.150549 0.781859 P\n0.556753 0.799835 0.439076 P\n0.575381 0.466988 0.105564 P\n0.056753 0.700165 0.060924 P\n0.443247 0.200165 0.560924 P\n0.869239 0.050393 0.172130 P\n0.924619 0.966988 0.605564 P\n0.643025 0.192038 0.330832 P\n0.130761 0.949607 0.827870 P\n0.354043 0.127835 0.000913 P\n0.645957 0.872165 0.999087 P\n0.431616 0.849451 0.218141 P\n0.075381 0.033012 0.394436 P\n0.424619 0.533012 0.894436 P\n0.630761 0.550393 0.672130 P\n0.856975 0.692038 0.830832 P\n0.356975 0.807962 0.669168 P\n0.931616 0.650549 0.281859 P\n0.143025 0.307962 0.169168 P\n0.391935 0.089599 0.517362 O\n0.551527 0.777254 0.256649 O\n0.501443 0.843001 0.981800 O\n0.739985 0.431079 0.691337 O\n0.078518 0.898452 0.766322 O\n0.051527 0.722746 0.243351 O\n0.469639 0.690813 0.862508 O\n0.802255 0.177768 0.125266 O\n0.260015 0.568921 0.308663 O\n0.040500 0.056626 0.570010 O\n0.934721 0.724788 0.889718 O\n0.108065 0.589599 0.017362 O\n0.302255 0.322232 0.374734 O\n0.948473 0.277254 0.756649 O\n0.181357 0.379853 0.763187 O\n0.742841 0.582342 0.853290 O\n0.566776 0.126187 0.597089 O\n0.942206 0.611576 0.786503 O\n0.866949 0.056908 0.655513 O\n0.514714 0.475290 0.642268 O\n0.557794 0.111576 0.286503 O\n0.959500 0.943374 0.429990 O\n0.616161 0.265010 0.823969 O\n0.421482 0.398452 0.266322 O\n0.366949 0.443092 0.844487 O\n0.197745 0.822232 0.874734 O\n0.669462 0.777768 0.392920 O\n0.814971 0.946850 0.557233 O\n0.792130 0.837897 0.795377 O\n0.485286 0.524710 0.357732 O\n0.185029 0.053150 0.442767 O\n0.921482 0.101548 0.233678 O\n0.681357 0.120147 0.736813 O\n0.318643 0.879853 0.263187 O\n0.257159 0.417658 0.146710 O\n0.978824 0.147289 0.978736 O\n0.330538 0.222232 0.607080 O\n0.966242 0.500061 0.324446 O\n0.295799 0.983364 0.040933 O\n0.466242 0.999939 0.175554 O\n0.704201 0.016636 0.959067 O\n0.258561 0.249742 0.015247 O\n0.540500 0.443374 0.929990 O\n0.891935 0.410401 0.982638 O\n0.883839 0.765010 0.323969 O\n0.530361 0.309187 0.137492 O\n0.998557 0.343001 0.481800 O\n0.065279 0.275212 0.110282 O\n0.533758 0.000061 0.824446 O\n0.057794 0.388424 0.213497 O\n0.795799 0.516636 0.459067 O\n0.478824 0.352711 0.521264 O\n0.649558 0.881626 0.072148 O\n0.001443 0.656999 0.518200 O\n0.707870 0.337897 0.295377 O\n0.850442 0.381626 0.572148 O\n0.933224 0.626187 0.097089 O\n0.830538 0.277768 0.892920 O\n0.498557 0.156999 0.018200 O\n0.442206 0.888424 0.713497 O\n0.383839 0.734990 0.176031 O\n0.760015 0.931079 0.191337 O\n0.578518 0.601548 0.733678 O\n0.818643 0.620147 0.236813 O\n0.030361 0.190813 0.362508 O\n0.169462 0.722232 0.107080 O\n0.433224 0.873813 0.402911 O\n0.133051 0.943092 0.344487 O\n0.565279 0.224788 0.389718 O\n0.149558 0.618374 0.427852 O\n0.608065 0.910401 0.482638 O\n0.758561 0.250258 0.484753 O\n0.021176 0.852711 0.021264 O\n0.033758 0.499939 0.675554 O\n0.741439 0.750258 0.984753 O\n0.633051 0.556908 0.155513 O\n0.685029 0.446850 0.057233 O\n0.204201 0.483364 0.540933 O\n0.985286 0.975290 0.142268 O\n0.459500 0.556626 0.070010 O\n0.969639 0.809187 0.637492 O\n0.757159 0.082342 0.353290 O\n0.448473 0.222746 0.743351 O\n0.116161 0.234990 0.676031 O\n0.014714 0.024710 0.857732 O\n0.314971 0.553150 0.942767 O\n0.241439 0.749742 0.515247 O\n0.066776 0.373813 0.902911 O\n0.242841 0.917658 0.646710 O\n0.434721 0.775212 0.610282 O\n0.239985 0.068921 0.808663 O\n0.521176 0.647289 0.478736 O\n0.350442 0.118374 0.927852 O\n0.207870 0.162103 0.204623 O\n0.292130 0.662103 0.704623 O\n0.697745 0.677768 0.625266 O\n",
"nsites": 156,
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"elements": [
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"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.6273252393677184,
"density_atomic": 0.08004790158466987,
"volume": 1948.8330975796105,
"volume_molar": 7.523171302161045,
"formula_full": "Mn36 P24 O96",
"formula_reduced": "Mn3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -1330.44590763,
"energy_per_atom": -8.528499407884615,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:35:42.134000Z",
"spacegroup": 14
},
{
"id": "mp-1194843",
"created_at": "2022-09-04T14:46:26.717684Z",
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{
"id": "mp-566548",
"created_at": "2022-09-04T14:44:51.421366Z",
"structure_string": "Ba2 Fe36 O54\n1.0\n3.011244 -5.215628 0.000000\n3.011244 5.215628 0.000000\n0.000000 0.000000 33.123667\nBa Fe O\n2 36 54\ndirect\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.666667 0.333333 0.596667 Fe\n0.333553 0.166777 0.149887 Fe\n0.000000 0.000000 0.944420 Fe\n0.833223 0.166777 0.149887 Fe\n0.333333 0.666667 0.750000 Fe\n0.000000 0.000000 0.555580 Fe\n0.166777 0.333553 0.649887 Fe\n0.666667 0.333333 0.903333 Fe\n0.333333 0.666667 0.207870 Fe\n0.833223 0.166777 0.350113 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.333333 0.666667 0.096667 Fe\n0.500000 0.500000 0.000000 Fe\n0.166777 0.833223 0.850113 Fe\n0.333333 0.666667 0.403333 Fe\n0.666667 0.333333 0.792130 Fe\n0.000000 0.000000 0.444420 Fe\n0.333553 0.166777 0.350113 Fe\n0.666667 0.333333 0.426626 Fe\n0.500000 0.000000 0.000000 Fe\n0.333333 0.666667 0.573374 Fe\n0.666667 0.333333 0.250000 Fe\n0.500000 0.500000 0.500000 Fe\n0.833223 0.666447 0.350113 Fe\n0.333333 0.666667 0.926626 Fe\n0.666447 0.833223 0.850113 Fe\n0.833223 0.666447 0.149887 Fe\n0.000000 0.000000 0.055580 Fe\n0.666667 0.333333 0.707870 Fe\n0.000000 0.500000 0.000000 Fe\n0.166777 0.833223 0.649887 Fe\n0.666447 0.833223 0.649887 Fe\n0.166777 0.333553 0.850113 Fe\n0.666667 0.333333 0.073374 Fe\n0.333333 0.666667 0.292130 Fe\n0.325979 0.162989 0.821363 O\n0.488698 0.977396 0.610506 O\n0.000000 0.000000 0.112469 O\n0.174913 0.825087 0.534403 O\n0.650174 0.825087 0.534403 O\n0.674021 0.837011 0.178637 O\n0.488698 0.977396 0.889494 O\n0.977396 0.488698 0.389494 O\n0.483905 0.967811 0.250000 O\n0.837011 0.162989 0.678637 O\n0.674021 0.837011 0.321363 O\n0.511302 0.488698 0.110506 O\n0.488698 0.511302 0.610506 O\n0.511302 0.488698 0.389494 O\n0.000000 0.000000 0.387531 O\n0.666667 0.333333 0.319255 O\n0.666667 0.333333 0.180745 O\n0.511302 0.022604 0.389494 O\n0.650174 0.825087 0.965597 O\n0.825087 0.650174 0.465597 O\n0.174913 0.825087 0.965597 O\n0.967811 0.483905 0.750000 O\n0.162989 0.837011 0.321363 O\n0.325979 0.162989 0.678637 O\n0.511302 0.022604 0.110506 O\n0.349826 0.174913 0.465597 O\n0.000000 0.000000 0.612469 O\n0.162989 0.837011 0.178637 O\n0.032189 0.516095 0.250000 O\n0.483905 0.516095 0.250000 O\n0.825087 0.650174 0.034403 O\n0.666667 0.333333 0.966034 O\n0.162989 0.325979 0.178637 O\n0.488698 0.511302 0.889494 O\n0.825087 0.174913 0.465597 O\n0.837011 0.674021 0.821363 O\n0.333333 0.666667 0.819255 O\n0.162989 0.325979 0.321363 O\n0.174913 0.349826 0.534403 O\n0.516095 0.032189 0.750000 O\n0.174913 0.349826 0.965597 O\n0.333333 0.666667 0.680745 O\n0.837011 0.674021 0.678637 O\n0.000000 0.000000 0.887531 O\n0.825087 0.174913 0.034403 O\n0.333333 0.666667 0.033966 O\n0.022604 0.511302 0.610506 O\n0.666667 0.333333 0.533966 O\n0.516095 0.483905 0.750000 O\n0.349826 0.174913 0.034403 O\n0.333333 0.666667 0.466034 O\n0.022604 0.511302 0.889494 O\n0.977396 0.488698 0.110506 O\n0.837011 0.162989 0.821363 O\n",
"nsites": 92,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O",
"density": 5.02581541336952,
"density_atomic": 0.08842332992509315,
"volume": 1040.4493935925823,
"volume_molar": 6.8105790237730135,
"formula_full": "Ba2 Fe36 O54",
"formula_reduced": "Ba(Fe2O3)9",
"formula_anonymous": "AB18C27",
"energy": -729.78110924,
"energy_per_atom": -7.932403361304347,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -611.46710924,
"band_gap": 0.0495999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 176.0921336,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.988000Z",
"spacegroup": 194
}
]
}