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{
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{
"id": "mp-531041",
"created_at": "2022-09-04T14:39:18.519392Z",
"structure_string": "Mg10 Fe20 O40\n1.0\n5.135927 0.000022 2.909811\n1.709112 4.829460 2.914805\n0.006017 0.034365 29.090380\nMg Fe O\n10 20 40\ndirect\n0.978767 0.008405 0.003234 Mg\n0.122375 0.627993 0.125434 Mg\n0.624571 0.128366 0.124907 Mg\n0.124379 0.624425 0.325375 Mg\n0.624399 0.124636 0.325342 Mg\n0.125492 0.625276 0.524722 Mg\n0.625343 0.125212 0.524755 Mg\n0.127690 0.621976 0.723765 Mg\n0.624716 0.123215 0.724146 Mg\n0.127779 0.621120 0.925320 Mg\n0.256417 0.259212 0.049079 Fe\n0.990177 0.990557 0.202605 Fe\n0.258900 0.260199 0.248409 Fe\n0.991136 0.990227 0.401787 Fe\n0.622952 0.641683 0.024469 Fe\n0.624373 0.627356 0.126396 Fe\n0.258797 0.259753 0.448298 Fe\n0.991902 0.990476 0.601151 Fe\n0.624207 0.625673 0.225908 Fe\n0.624336 0.624534 0.325342 Fe\n0.624854 0.624884 0.425114 Fe\n0.259371 0.259002 0.647700 Fe\n0.997601 0.999469 0.797468 Fe\n0.625468 0.625238 0.524617 Fe\n0.626104 0.624605 0.624067 Fe\n0.258770 0.241060 0.849492 Fe\n0.624301 0.622951 0.722672 Fe\n0.629536 0.112755 0.925739 Fe\n0.626854 0.619617 0.824668 Fe\n0.622424 0.635435 0.928494 Fe\n0.394205 0.404633 0.071511 O\n0.394193 0.395913 0.169405 O\n0.399416 0.853515 0.076753 O\n0.847229 0.410101 0.074990 O\n0.393383 0.394285 0.273460 O\n0.398920 0.850693 0.176302 O\n0.848932 0.400098 0.176327 O\n0.393959 0.393663 0.369557 O\n0.398723 0.849519 0.275690 O\n0.848249 0.853437 0.084011 O\n0.848894 0.399280 0.275731 O\n0.854086 0.857402 0.178149 O\n0.393983 0.394466 0.472986 O\n0.400972 0.849296 0.375082 O\n0.848910 0.400888 0.375223 O\n0.400390 0.849148 0.474918 O\n0.854535 0.855123 0.281308 O\n0.395008 0.394385 0.568936 O\n0.849028 0.400041 0.475055 O\n0.855711 0.855231 0.377203 O\n0.396308 0.393635 0.671974 O\n0.401667 0.850335 0.574251 O\n0.394082 0.389657 0.769229 O\n0.850916 0.400964 0.574297 O\n0.399481 0.848311 0.673663 O\n0.855776 0.856066 0.480513 O\n0.849652 0.397582 0.673789 O\n0.856753 0.855754 0.576506 O\n0.397826 0.361414 0.877284 O\n0.395904 0.849616 0.772243 O\n0.403814 0.366893 0.968951 O\n0.856200 0.394922 0.771026 O\n0.854954 0.854247 0.680018 O\n0.395880 0.845203 0.874045 O\n0.859349 0.354184 0.877005 O\n0.862513 0.852417 0.776378 O\n0.393539 0.885190 0.976252 O\n0.853368 0.414638 0.977028 O\n0.861496 0.879214 0.878772 O\n0.847804 0.873331 0.973703 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.6052649450080585,
"density_atomic": 0.09707102973740739,
"volume": 721.121432309528,
"volume_molar": 6.203849672029699,
"formula_full": "Mg10 Fe20 O40",
"formula_reduced": "Mg(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -522.37886569,
"energy_per_atom": -7.462555224142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.77886569,
"band_gap": 0.1487999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 100.0001487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.939000Z",
"spacegroup": 1
},
{
"id": "mp-1100838",
"created_at": "2022-09-04T14:45:26.062564Z",
"structure_string": "Zn10 Fe20 O40\n1.0\n3.031159 5.233710 0.000000\n-3.031159 5.233710 0.000000\n0.000000 3.455766 24.717733\nZn Fe O\n10 20 40\ndirect\n0.998610 0.998610 0.999910 Zn\n0.124359 0.124359 0.125407 Zn\n0.595994 0.595994 0.200984 Zn\n0.724419 0.724419 0.325448 Zn\n0.195821 0.195821 0.401092 Zn\n0.324177 0.324177 0.525717 Zn\n0.795464 0.795464 0.601890 Zn\n0.925035 0.925035 0.725147 Zn\n0.052813 0.052813 0.847818 Zn\n0.399096 0.399096 0.799111 Zn\n0.652073 0.652073 0.050433 Fe\n0.122694 0.631051 0.125542 Fe\n0.324075 0.324075 0.023876 Fe\n0.254201 0.254201 0.249622 Fe\n0.631051 0.122694 0.125542 Fe\n0.722721 0.230994 0.325722 Fe\n0.925922 0.925922 0.224182 Fe\n0.854304 0.854304 0.449718 Fe\n0.230994 0.722721 0.325722 Fe\n0.323007 0.830835 0.525897 Fe\n0.525847 0.525847 0.424454 Fe\n0.453176 0.453176 0.648658 Fe\n0.830835 0.323007 0.525897 Fe\n0.924267 0.428171 0.725542 Fe\n0.124964 0.124964 0.623999 Fe\n0.428171 0.924267 0.725542 Fe\n0.524606 0.524606 0.924101 Fe\n0.524686 0.026535 0.924020 Fe\n0.727876 0.727876 0.823660 Fe\n0.026535 0.524686 0.924020 Fe\n0.994057 0.473370 0.074891 O\n0.280852 0.280852 0.170809 O\n0.473370 0.994057 0.074891 O\n0.465106 0.465106 0.076160 O\n0.594395 0.072594 0.275084 O\n0.787445 0.787445 0.173058 O\n0.780455 0.247010 0.173854 O\n0.881048 0.881048 0.370747 O\n0.072594 0.594395 0.275084 O\n0.967127 0.967127 0.080452 O\n0.247010 0.780455 0.173854 O\n0.066135 0.066135 0.275788 O\n0.194228 0.672749 0.475289 O\n0.387237 0.387237 0.373234 O\n0.380520 0.846832 0.374099 O\n0.672749 0.194228 0.475289 O\n0.481062 0.481062 0.570124 O\n0.567172 0.567172 0.280964 O\n0.846832 0.380520 0.374099 O\n0.666228 0.666228 0.476115 O\n0.791427 0.272192 0.674802 O\n0.986262 0.986262 0.573016 O\n0.083224 0.083224 0.767924 O\n0.272192 0.791427 0.674802 O\n0.167076 0.167076 0.481343 O\n0.979506 0.448109 0.574118 O\n0.448109 0.979506 0.574118 O\n0.266528 0.266528 0.675507 O\n0.402355 0.859961 0.878457 O\n0.588673 0.588673 0.773636 O\n0.766805 0.766805 0.681379 O\n0.676226 0.676226 0.971685 O\n0.859961 0.402355 0.878457 O\n0.580308 0.047672 0.774775 O\n0.047672 0.580308 0.774775 O\n0.861455 0.861455 0.878136 O\n0.189258 0.189258 0.973191 O\n0.190542 0.645917 0.972871 O\n0.373089 0.373089 0.881577 O\n0.645917 0.190542 0.972871 O\n",
"nsites": 70,
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"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.104852268151508,
"density_atomic": 0.08925674293999263,
"volume": 784.2544741640534,
"volume_molar": 6.746986907251018,
"formula_full": "Zn10 Fe20 O40",
"formula_reduced": "Zn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -498.3124705899999,
"energy_per_atom": -7.118749579857142,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -425.71247059,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 100.0001792,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.604000Z",
"spacegroup": 8
},
{
"id": "mp-743547",
"created_at": "2022-09-04T14:45:54.008165Z",
"structure_string": "Zn10 Fe20 O40\n1.0\n5.221391 0.022319 3.002980\n1.766711 4.910624 2.992912\n0.024208 -0.043517 29.992927\nZn Fe O\n10 20 40\ndirect\n0.137571 0.126107 0.022237 Zn\n0.134103 0.125192 0.223933 Zn\n0.134839 0.120679 0.423857 Zn\n0.002798 0.502328 0.099234 Zn\n0.003086 0.499851 0.299314 Zn\n0.497222 0.999442 0.701041 Zn\n0.998324 0.498295 0.500527 Zn\n0.998128 0.497114 0.701136 Zn\n0.497366 0.001022 0.900194 Zn\n0.002801 0.497626 0.899777 Zn\n0.497845 0.497165 0.999807 Fe\n0.497032 0.501051 0.098806 Fe\n0.498278 0.006393 0.099508 Fe\n0.497545 0.496976 0.201255 Fe\n0.500068 0.499149 0.298919 Fe\n0.865167 0.881585 0.175346 Fe\n0.499017 0.003824 0.299595 Fe\n0.495704 0.499695 0.401218 Fe\n0.129796 0.128158 0.626035 Fe\n0.497908 0.499198 0.500669 Fe\n0.867541 0.878574 0.375225 Fe\n0.496953 0.002588 0.500046 Fe\n0.498745 0.501807 0.601599 Fe\n0.134540 0.135092 0.822778 Fe\n0.498733 0.499217 0.700667 Fe\n0.860154 0.872530 0.578055 Fe\n0.500935 0.501155 0.798814 Fe\n0.498389 0.498638 0.898611 Fe\n0.866322 0.866974 0.776681 Fe\n0.866665 0.869297 0.975347 Fe\n0.273687 0.251834 0.050600 O\n0.272356 0.721291 0.049968 O\n0.272895 0.256680 0.143872 O\n0.266770 0.745694 0.149136 O\n0.269721 0.257747 0.250528 O\n0.725334 0.255106 0.051572 O\n0.734046 0.273049 0.149356 O\n0.733381 0.745453 0.054482 O\n0.279098 0.247150 0.343655 O\n0.269316 0.721741 0.251612 O\n0.265347 0.738428 0.350278 O\n0.269321 0.251460 0.452038 O\n0.727536 0.260279 0.251685 O\n0.732713 0.746778 0.150626 O\n0.733918 0.270117 0.350332 O\n0.728028 0.755067 0.254883 O\n0.266071 0.249754 0.547618 O\n0.266724 0.716701 0.453195 O\n0.269022 0.741250 0.551328 O\n0.267718 0.270599 0.647548 O\n0.722055 0.253863 0.453748 O\n0.734494 0.740032 0.351383 O\n0.727793 0.271416 0.552812 O\n0.731184 0.745927 0.454751 O\n0.270446 0.270794 0.744259 O\n0.272286 0.729360 0.650668 O\n0.271736 0.726392 0.749476 O\n0.271123 0.271301 0.845406 O\n0.729812 0.275444 0.649970 O\n0.726217 0.741525 0.551826 O\n0.726806 0.271722 0.749123 O\n0.730357 0.732363 0.654944 O\n0.264700 0.264137 0.942436 O\n0.277283 0.735239 0.846919 O\n0.265164 0.729718 0.948561 O\n0.734108 0.278517 0.846540 O\n0.733592 0.734288 0.751456 O\n0.742347 0.744550 0.853199 O\n0.732934 0.265939 0.947312 O\n0.738986 0.734572 0.950672 O\n",
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"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.213312758502035,
"density_atomic": 0.09115314064120719,
"volume": 767.9384331422083,
"volume_molar": 6.6066190562803255,
"formula_full": "Zn10 Fe20 O40",
"formula_reduced": "Zn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -495.82320361,
"energy_per_atom": -7.083188623,
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"energy_uncorrected": -423.22320361,
"band_gap": 0.6730999999999998,
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"total_magnetization": 100.0001823,
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"updated_at": "2021-11-28T01:37:13.269000Z",
"spacegroup": 1
},
{
"id": "mp-1245032",
"created_at": "2022-09-04T14:44:57.486517Z",
"structure_string": "Cr28 Fe4 O48\n1.0\n9.237219 -0.587576 -0.107990\n-0.589432 10.826480 -0.367638\n-0.110877 -0.440067 9.680227\nCr Fe O\n28 4 48\ndirect\n0.159708 0.849117 0.280674 Cr\n0.682801 0.017107 0.061192 Cr\n0.467180 0.811416 0.104095 Cr\n0.384434 0.292727 0.759370 Cr\n0.755302 0.734260 0.143656 Cr\n0.103154 0.279196 0.508133 Cr\n0.421553 0.561055 0.113901 Cr\n0.138113 0.095629 0.795971 Cr\n0.275042 0.303118 0.040421 Cr\n0.580214 0.987796 0.497116 Cr\n0.111537 0.606612 0.401185 Cr\n0.639783 0.537195 0.776889 Cr\n0.244446 0.495530 0.622687 Cr\n0.399575 0.388662 0.366275 Cr\n0.260968 0.898481 0.932368 Cr\n0.785167 0.183995 0.298051 Cr\n0.856868 0.061976 0.646001 Cr\n0.731699 0.506849 0.426045 Cr\n0.488611 0.717192 0.440727 Cr\n0.941737 0.531466 0.698531 Cr\n0.631699 0.268381 0.544155 Cr\n0.114903 0.610140 0.024848 Cr\n0.542187 0.109366 0.833204 Cr\n0.234135 0.791691 0.621600 Cr\n0.999504 0.315408 0.874069 Cr\n0.391950 0.086917 0.261732 Cr\n0.085329 0.159261 0.200275 Cr\n0.973021 0.931667 0.069762 Cr\n0.400566 0.659843 0.831777 Fe\n0.267022 0.053064 0.531993 Fe\n0.932791 0.812139 0.800993 Fe\n0.864937 0.775033 0.461179 Fe\n0.646642 0.017156 0.687388 O\n0.115966 0.667350 0.221263 O\n0.316423 0.913802 0.156614 O\n0.937777 0.130217 0.822774 O\n0.154522 0.445839 0.433980 O\n0.319584 0.332578 0.565102 O\n0.815918 0.890380 0.956244 O\n0.982834 0.240867 0.347897 O\n0.752227 0.131820 0.484861 O\n0.821936 0.656366 0.774537 O\n0.136039 0.633901 0.707891 O\n0.887810 0.885255 0.634057 O\n0.085327 0.787711 0.456095 O\n0.133418 0.038098 0.019126 O\n0.980068 0.492676 0.902765 O\n0.416262 0.486417 0.776646 O\n0.583020 0.654647 0.021085 O\n0.654167 0.873827 0.181964 O\n0.480806 0.434446 0.187459 O\n0.583680 0.259874 0.731644 O\n0.342411 0.103133 0.728566 O\n0.492786 0.958356 0.965794 O\n0.390874 0.880333 0.485660 O\n0.777015 0.637387 0.294885 O\n0.431279 0.238190 0.947670 O\n0.701227 0.147667 0.951193 O\n0.670451 0.825178 0.460693 O\n0.429116 0.694854 0.250396 O\n0.699966 0.339214 0.366335 O\n0.948875 0.848784 0.227117 O\n0.907959 0.592893 0.504520 O\n0.185976 0.034630 0.332765 O\n0.061772 0.791310 0.970619 O\n0.310164 0.694545 0.010145 O\n0.370506 0.814742 0.773167 O\n0.734652 0.438463 0.618806 O\n0.074706 0.117667 0.598075 O\n0.046677 0.380395 0.668394 O\n0.546671 0.547191 0.459410 O\n0.470835 0.133360 0.460682 O\n0.880618 0.071453 0.161178 O\n0.136502 0.910152 0.762267 O\n0.294508 0.237335 0.235316 O\n0.241154 0.479571 0.062900 O\n0.304208 0.645909 0.510475 O\n0.063280 0.282014 0.069754 O\n0.191898 0.277230 0.845536 O\n0.595530 0.103862 0.215054 O\n",
"nsites": 80,
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"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.219623920664586,
"density_atomic": 0.08306875809842024,
"volume": 963.057614334569,
"volume_molar": 7.249585641890711,
"formula_full": "Cr28 Fe4 O48",
"formula_reduced": "Cr7FeO12",
"formula_anonymous": "AB7C12",
"energy": -691.5624269599999,
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"updated_at": "2021-11-28T01:36:51.225000Z",
"spacegroup": 1
},
{
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