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{
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{
"id": "mp-1245071",
"created_at": "2022-09-04T14:48:14.872304Z",
"structure_string": "Cr28 Fe4 O48\n1.0\n10.051434 -0.110247 0.143606\n-0.093020 10.171770 0.125385\n0.129599 0.141220 9.296894\nCr Fe O\n28 4 48\ndirect\n0.279458 0.178405 0.459977 Cr\n0.077477 0.369518 0.028567 Cr\n0.306363 0.856159 0.252458 Cr\n0.605219 0.960550 0.070690 Cr\n0.607890 0.320386 0.060296 Cr\n0.635282 0.362055 0.445454 Cr\n0.053555 0.687662 0.302069 Cr\n0.409145 0.741907 0.821014 Cr\n0.464131 0.289375 0.707277 Cr\n0.701704 0.011205 0.680510 Cr\n0.880430 0.144718 0.896729 Cr\n0.294700 0.539865 0.270625 Cr\n0.206354 0.582639 0.675118 Cr\n0.481549 0.630264 0.477021 Cr\n0.750863 0.860468 0.401613 Cr\n0.971437 0.133494 0.515612 Cr\n0.717640 0.650430 0.935634 Cr\n0.980073 0.419563 0.422010 Cr\n0.834236 0.468903 0.145857 Cr\n0.961223 0.859391 0.727205 Cr\n0.808931 0.371956 0.740832 Cr\n0.159536 0.283848 0.741133 Cr\n0.507945 0.072599 0.353449 Cr\n0.192978 0.023911 0.917860 Cr\n0.877460 0.905363 0.031477 Cr\n0.732473 0.621607 0.635978 Cr\n0.324661 0.241984 0.088046 Cr\n0.212724 0.870466 0.573294 Cr\n0.085592 0.696295 0.988065 Fe\n0.054996 0.993774 0.248835 Fe\n0.425496 0.016179 0.773238 Fe\n0.822618 0.185197 0.250944 Fe\n0.632210 0.981852 0.487633 O\n0.497995 0.232101 0.498342 O\n0.879245 0.011678 0.371980 O\n0.838050 0.267895 0.439667 O\n0.114161 0.133323 0.361402 O\n0.224184 0.994521 0.118078 O\n0.653284 0.515407 0.059954 O\n0.758736 0.290558 0.936845 O\n0.841688 0.147265 0.688054 O\n0.988095 0.320492 0.836156 O\n0.455881 0.285262 0.939920 O\n0.808589 0.548975 0.805898 O\n0.805542 0.823807 0.609735 O\n0.211800 0.689276 0.168143 O\n0.184411 0.216352 0.949747 O\n0.250956 0.632706 0.867728 O\n0.998022 0.823455 0.160057 O\n0.484660 0.925637 0.224776 O\n0.632653 0.122709 0.167708 O\n0.086633 0.734626 0.652660 O\n0.146900 0.546193 0.417762 O\n0.276149 0.890864 0.784932 O\n0.067923 0.989827 0.611381 O\n0.921293 0.089375 0.104884 O\n0.301316 0.161204 0.689048 O\n0.747163 0.995693 0.904863 O\n0.572594 0.131703 0.747867 O\n0.725594 0.855781 0.161409 O\n0.012273 0.982537 0.883900 O\n0.298215 0.413732 0.691677 O\n0.647918 0.690796 0.457226 O\n0.343918 0.996638 0.457962 O\n0.984807 0.530186 0.025322 O\n0.358677 0.698013 0.614973 O\n0.902686 0.567372 0.302424 O\n0.491234 0.891908 0.932330 O\n0.965376 0.334884 0.201266 O\n0.626611 0.415113 0.650587 O\n0.143917 0.846019 0.375837 O\n0.377910 0.196275 0.271568 O\n0.591917 0.686274 0.785296 O\n0.475229 0.474015 0.392652 O\n0.699207 0.344331 0.242413 O\n0.391472 0.698356 0.330816 O\n0.867701 0.489032 0.571081 O\n0.238910 0.402326 0.141650 O\n0.088669 0.292618 0.550697 O\n0.885462 0.760971 0.903173 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.277368701608856,
"density_atomic": 0.0842055388471061,
"volume": 950.0562682136363,
"volume_molar": 7.1517157213785385,
"formula_full": "Cr28 Fe4 O48",
"formula_reduced": "Cr7FeO12",
"formula_anonymous": "AB7C12",
"energy": -693.9365608599999,
"energy_per_atom": -8.67420701075,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -595.96456086,
"band_gap": 0.2868999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9998924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.263000Z",
"spacegroup": 1
},
{
"id": "mp-768895",
"created_at": "2022-09-04T14:44:10.393383Z",
"structure_string": "Rb4 Fe20 O32\n1.0\n10.301793 0.000000 0.000000\n0.000000 8.018399 0.000000\n0.000000 3.650487 9.862781\nRb Fe O\n4 20 32\ndirect\n0.513147 0.749319 0.535354 Rb\n0.986853 0.749319 0.035354 Rb\n0.013147 0.250681 0.964646 Rb\n0.486853 0.250681 0.464646 Rb\n0.647338 0.932500 0.855684 Fe\n0.361129 0.862743 0.903210 Fe\n0.852662 0.932500 0.355684 Fe\n0.876726 0.747003 0.707996 Fe\n0.138871 0.862743 0.403210 Fe\n0.192282 0.639455 0.740769 Fe\n0.623274 0.747003 0.207996 Fe\n0.852345 0.538733 0.480333 Fe\n0.352345 0.461267 0.019667 Fe\n0.692282 0.360545 0.759231 Fe\n0.307718 0.639455 0.240769 Fe\n0.647655 0.538733 0.980333 Fe\n0.147655 0.461267 0.519667 Fe\n0.376726 0.252997 0.792004 Fe\n0.807718 0.360545 0.259231 Fe\n0.861129 0.137257 0.596790 Fe\n0.123274 0.252997 0.292004 Fe\n0.147338 0.067500 0.644316 Fe\n0.638871 0.137257 0.096790 Fe\n0.352662 0.067500 0.144316 Fe\n0.311983 0.059632 0.960892 O\n0.985764 0.959318 0.711892 O\n0.188017 0.059632 0.460892 O\n0.756777 0.736179 0.852756 O\n0.248178 0.859502 0.757715 O\n0.514236 0.959318 0.211892 O\n0.496439 0.681580 0.923985 O\n0.019822 0.594843 0.786469 O\n0.743223 0.736179 0.352756 O\n0.788085 0.561028 0.644820 O\n0.251822 0.859502 0.257715 O\n0.726552 0.338635 0.944850 O\n0.226552 0.661365 0.555150 O\n0.003561 0.681580 0.423985 O\n0.288085 0.438972 0.855180 O\n0.480178 0.594843 0.286469 O\n0.519822 0.405157 0.713531 O\n0.711915 0.561028 0.144820 O\n0.996439 0.318420 0.576015 O\n0.773448 0.338635 0.444850 O\n0.273448 0.661365 0.055150 O\n0.748178 0.140498 0.742285 O\n0.211915 0.438972 0.355180 O\n0.256777 0.263821 0.647244 O\n0.980178 0.405157 0.213531 O\n0.503561 0.318420 0.076015 O\n0.485764 0.040682 0.788108 O\n0.751822 0.140498 0.242285 O\n0.243223 0.263821 0.147244 O\n0.811983 0.940368 0.539108 O\n0.014236 0.040682 0.288108 O\n0.688017 0.940368 0.039108 O\n",
"nsites": 56,
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"elements": [
"Rb",
"Fe",
"O"
],
"chemical_system": "Fe-O-Rb",
"density": 4.016809183669082,
"density_atomic": 0.06873661718139173,
"volume": 814.7040441664363,
"volume_molar": 8.761182913770602,
"formula_full": "Rb4 Fe20 O32",
"formula_reduced": "RbFe5O8",
"formula_anonymous": "AB5C8",
"energy": -420.8666174,
"energy_per_atom": -7.515475310714286,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -353.7626174,
"band_gap": 1.4357,
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"is_magnetic": true,
"total_magnetization": 99.999663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.118000Z",
"spacegroup": 14
},
{
"id": "mp-1245083",
"created_at": "2022-09-04T14:46:30.922829Z",
"structure_string": "Cr24 Fe8 O48\n1.0\n10.715729 -0.466426 0.032857\n-0.456452 8.980461 -0.341514\n0.008871 -0.348438 10.414260\nCr Fe O\n24 8 48\ndirect\n0.347464 0.791813 0.445792 Cr\n0.094229 0.916149 0.442122 Cr\n0.917859 0.893377 0.021699 Cr\n0.673311 0.189980 0.737233 Cr\n0.718503 0.434427 0.056029 Cr\n0.169838 0.066642 0.015448 Cr\n0.146786 0.244114 0.590634 Cr\n0.642273 0.829990 0.991847 Cr\n0.916597 0.525499 0.314582 Cr\n0.852094 0.130443 0.522997 Cr\n0.938325 0.291942 0.866281 Cr\n0.016002 0.973397 0.720388 Cr\n0.564887 0.538266 0.858436 Cr\n0.339995 0.134677 0.743000 Cr\n0.699644 0.488355 0.581889 Cr\n0.197941 0.405623 0.891848 Cr\n0.344572 0.238826 0.313353 Cr\n0.775512 0.762266 0.259719 Cr\n0.115604 0.631861 0.678804 Cr\n0.591694 0.964960 0.416726 Cr\n0.822910 0.177666 0.171893 Cr\n0.127170 0.707864 0.956167 Cr\n0.422589 0.432907 0.562766 Cr\n0.077193 0.211051 0.263794 Cr\n0.376107 0.848956 0.900064 Fe\n0.503822 0.579977 0.305041 Fe\n0.527467 0.163462 0.984505 Fe\n0.372291 0.933282 0.190688 Fe\n0.177587 0.535339 0.411669 Fe\n0.848066 0.749927 0.534973 Fe\n0.599229 0.854927 0.683454 Fe\n0.606466 0.269905 0.320573 Fe\n0.989465 0.193537 0.691038 O\n0.478773 0.798460 0.305259 O\n0.098178 0.252773 0.948395 O\n0.514368 0.098115 0.768523 O\n0.743873 0.106527 0.356046 O\n0.184843 0.046867 0.656660 O\n0.646535 0.618986 0.021747 O\n0.980217 0.729967 0.064685 O\n0.934698 0.946584 0.550589 O\n0.056072 0.495620 0.834898 O\n0.986492 0.744865 0.692384 O\n0.715021 0.692359 0.647729 O\n0.117277 0.457479 0.569179 O\n0.473562 0.096428 0.330353 O\n0.576542 0.443990 0.446612 O\n0.175210 0.735166 0.524922 O\n0.753160 0.296609 0.609505 O\n0.059048 0.934182 0.899265 O\n0.661162 0.246005 0.134848 O\n0.800194 0.856631 0.901129 O\n0.234895 0.553221 0.005663 O\n0.462911 0.894653 0.547674 O\n0.858553 0.537105 0.484528 O\n0.073160 0.581469 0.281951 O\n0.326684 0.125556 0.924634 O\n0.242433 0.871054 0.038606 O\n0.206156 0.363607 0.307552 O\n0.359656 0.583016 0.446077 O\n0.275851 0.335494 0.735850 O\n0.627529 0.340958 0.897994 O\n0.921872 0.761429 0.344667 O\n0.054008 0.142420 0.433640 O\n0.766560 0.551763 0.226598 O\n0.253589 0.893357 0.349002 O\n0.985859 0.069741 0.125299 O\n0.922075 0.315249 0.289223 O\n0.448082 0.371955 0.235186 O\n0.870217 0.336220 0.037495 O\n0.320429 0.256328 0.495854 O\n0.696478 0.790420 0.412905 O\n0.234676 0.713103 0.793508 O\n0.505729 0.953234 0.039852 O\n0.237412 0.122466 0.197488 O\n0.544063 0.448750 0.684520 O\n0.765402 0.897691 0.138936 O\n0.692548 0.029581 0.595128 O\n0.798316 0.141904 0.831958 O\n0.529732 0.756903 0.838809 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.0946343322916485,
"density_atomic": 0.08010424048852455,
"volume": 998.6986895089595,
"volume_molar": 7.517880106313111,
"formula_full": "Cr24 Fe8 O48",
"formula_reduced": "Cr3FeO6",
"formula_anonymous": "AB3C6",
"energy": -681.7725261199998,
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"energy_uncorrected": -582.77252612,
"band_gap": 0.4726999999999997,
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"total_magnetization": 99.9995112,
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"updated_at": "2021-11-28T01:37:36.179000Z",
"spacegroup": 1
},
{
"id": "mp-1245235",
"created_at": "2022-09-04T14:42:49.431323Z",
"structure_string": "Cr28 Fe4 O48\n1.0\n9.969110 0.091030 0.668349\n0.124816 10.053709 0.374334\n0.688033 0.332675 10.597136\nCr Fe O\n28 4 48\ndirect\n0.349681 0.120680 0.301781 Cr\n0.966169 0.400932 0.203964 Cr\n0.429914 0.771685 0.270874 Cr\n0.800180 0.951562 0.036257 Cr\n0.681690 0.514967 0.092619 Cr\n0.629694 0.120000 0.576603 Cr\n0.167362 0.592128 0.242775 Cr\n0.372739 0.402966 0.716473 Cr\n0.142754 0.233655 0.833405 Cr\n0.647173 0.191144 0.825056 Cr\n0.855232 0.238854 0.991942 Cr\n0.375478 0.644051 0.968302 Cr\n0.026534 0.416453 0.655453 Cr\n0.522035 0.552080 0.430282 Cr\n0.920156 0.918178 0.499542 Cr\n0.069118 0.225675 0.403104 Cr\n0.669977 0.767879 0.927894 Cr\n0.750636 0.386500 0.584182 Cr\n0.782771 0.685081 0.279510 Cr\n0.918001 0.654782 0.771558 Cr\n0.656448 0.573547 0.758380 Cr\n0.936632 0.111719 0.714187 Cr\n0.582170 0.130475 0.117673 Cr\n0.121469 0.910998 0.907742 Cr\n0.091444 0.941596 0.192176 Cr\n0.670992 0.772731 0.534066 Cr\n0.217809 0.199972 0.077624 Cr\n0.248527 0.934359 0.504419 Cr\n0.233158 0.704395 0.728375 Fe\n0.406304 0.925519 0.967450 Fe\n0.452532 0.359218 0.975395 Fe\n0.731442 0.184402 0.322778 Fe\n0.714359 0.972362 0.514611 O\n0.548300 0.128022 0.296869 O\n0.984767 0.092900 0.535340 O\n0.641393 0.279799 0.481860 O\n0.140243 0.382521 0.271719 O\n0.242667 0.020626 0.014625 O\n0.832909 0.396284 0.087668 O\n0.646330 0.267276 0.984899 O\n0.824092 0.083843 0.883909 O\n0.835993 0.491817 0.700648 O\n0.752497 0.594317 0.914466 O\n0.756706 0.755206 0.723652 O\n0.041109 0.770706 0.830191 O\n0.427964 0.779953 0.087976 O\n0.048016 0.234159 0.012546 O\n0.325493 0.547741 0.821128 O\n0.124604 0.775551 0.244206 O\n0.583435 0.744334 0.379473 O\n0.310499 0.271951 0.897434 O\n0.077896 0.585222 0.673762 O\n0.336055 0.616850 0.315790 O\n0.338680 0.837626 0.608298 O\n0.101659 0.849287 0.489898 O\n0.776272 0.107193 0.133843 O\n0.102979 0.057691 0.783279 O\n0.986954 0.933016 0.057071 O\n0.529656 0.103641 0.726471 O\n0.739295 0.775577 0.103409 O\n0.155177 0.107727 0.251766 O\n0.960498 0.366090 0.516995 O\n0.650216 0.573440 0.562130 O\n0.350906 0.929177 0.339946 O\n0.956624 0.580257 0.241274 O\n0.198684 0.336862 0.674723 O\n0.667556 0.528118 0.274063 O\n0.591239 0.986780 0.982017 O\n0.912342 0.248455 0.311927 O\n0.572264 0.384831 0.757266 O\n0.838516 0.763456 0.425191 O\n0.397285 0.206413 0.127967 O\n0.530006 0.707118 0.844556 O\n0.255610 0.124411 0.468885 O\n0.504264 0.515164 0.050142 O\n0.398426 0.477214 0.548513 O\n0.762889 0.196715 0.662869 O\n0.226287 0.566476 0.081967 O\n0.962453 0.285640 0.789650 O\n0.294160 0.811144 0.887437 O\n",
"nsites": 80,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 3.8475824445491336,
"density_atomic": 0.07574464012888656,
"volume": 1056.1803431090643,
"volume_molar": 7.950583367684852,
"formula_full": "Cr28 Fe4 O48",
"formula_reduced": "Cr7FeO12",
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"energy": -687.00227924,
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"updated_at": "2021-11-28T01:36:10.761000Z",
"spacegroup": 1
},
{
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