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{
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{
"id": "mp-1244957",
"created_at": "2022-09-04T14:40:12.245244Z",
"structure_string": "Cr28 Fe4 O48\n1.0\n9.090955 -0.094863 -0.017464\n-0.008362 10.358659 1.179125\n0.053202 1.108603 10.537938\nCr Fe O\n28 4 48\ndirect\n0.338932 0.323907 0.109696 Cr\n0.017874 0.473714 0.087742 Cr\n0.319613 0.980044 0.346227 Cr\n0.726047 0.024538 0.949542 Cr\n0.819400 0.712827 0.220431 Cr\n0.438281 0.247708 0.387392 Cr\n0.199056 0.671931 0.333858 Cr\n0.389486 0.439587 0.617416 Cr\n0.040411 0.018709 0.834986 Cr\n0.871713 0.999922 0.597764 Cr\n0.720167 0.476788 0.102419 Cr\n0.488402 0.834166 0.125274 Cr\n0.128719 0.415738 0.449708 Cr\n0.488281 0.534973 0.335653 Cr\n0.366130 0.786609 0.593183 Cr\n0.269299 0.120015 0.631955 Cr\n0.831658 0.778191 0.914234 Cr\n0.782762 0.284226 0.389096 Cr\n0.737492 0.734038 0.592595 Cr\n0.861148 0.510041 0.783217 Cr\n0.632136 0.249834 0.653091 Cr\n0.985295 0.836299 0.403930 Cr\n0.432078 0.131234 0.854133 Cr\n0.111656 0.725177 0.077099 Cr\n0.918223 0.214479 0.080324 Cr\n0.295755 0.601488 0.852900 Cr\n0.169112 0.307807 0.884518 Cr\n0.368311 0.853940 0.873219 Cr\n0.073240 0.636082 0.635912 Fe\n0.548855 0.143861 0.158789 Fe\n0.563397 0.360858 0.899870 Fe\n0.699580 0.974244 0.374092 Fe\n0.683116 0.927033 0.557208 O\n0.910320 0.017029 0.402165 O\n0.251461 0.785552 0.751593 O\n0.566439 0.356847 0.475173 O\n0.259301 0.265027 0.484033 O\n0.386319 0.173104 0.020743 O\n0.881935 0.629428 0.072988 O\n0.564918 0.342589 0.091194 O\n0.826316 0.964756 0.801316 O\n0.779264 0.182531 0.572956 O\n0.835998 0.421896 0.963387 O\n0.771428 0.683988 0.791650 O\n0.135161 0.603876 0.958118 O\n0.021677 0.858715 0.945562 O\n0.855815 0.352531 0.200306 O\n0.302650 0.585117 0.679836 O\n0.736713 0.096828 0.103747 O\n0.775486 0.793917 0.372489 O\n0.341082 0.421543 0.923330 O\n0.057468 0.451028 0.777033 O\n0.504122 0.952986 0.253752 O\n0.532766 0.703999 0.562051 O\n0.209300 0.822374 0.421933 O\n0.629103 0.164621 0.334741 O\n0.262125 0.022765 0.823450 O\n0.651895 0.190200 0.846189 O\n0.485585 0.128875 0.669841 O\n0.730298 0.835821 0.072364 O\n0.119094 0.314479 0.070524 O\n0.045184 0.600783 0.455808 O\n0.568425 0.399435 0.711065 O\n0.344890 0.163059 0.260155 O\n0.029206 0.791971 0.228513 O\n0.059316 0.069512 0.658828 O\n0.666923 0.571262 0.236869 O\n0.522085 0.961435 0.946414 O\n0.956331 0.346510 0.430826 O\n0.293143 0.274790 0.738531 O\n0.806071 0.555435 0.616187 O\n0.390397 0.404876 0.262094 O\n0.452164 0.675062 0.911239 O\n0.351724 0.986442 0.521553 O\n0.410923 0.703023 0.266007 O\n0.310635 0.524892 0.449827 O\n0.950329 0.809175 0.591713 O\n0.136581 0.559555 0.207446 O\n0.010023 0.155350 0.916595 O\n0.296423 0.823806 0.049479 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.144683916826159,
"density_atomic": 0.08159346713226028,
"volume": 980.4706530036613,
"volume_molar": 7.380665354296456,
"formula_full": "Cr28 Fe4 O48",
"formula_reduced": "Cr7FeO12",
"formula_anonymous": "AB7C12",
"energy": -693.22583186,
"energy_per_atom": -8.66532289825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -595.25383186,
"band_gap": 0.3176999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9999063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.075000Z",
"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,
"nelements": 3,
"elements": [
"Cr",
"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",
"formula_anonymous": "AB7C12",
"energy": -687.00227924,
"energy_per_atom": -8.5875284905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -589.03027924,
"band_gap": 0.0124999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 99.9992285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.761000Z",
"spacegroup": 1
},
{
"id": "mp-1245241",
"created_at": "2022-09-04T14:43:49.940399Z",
"structure_string": "Cr28 Fe4 O48\n1.0\n9.639453 0.010961 0.241689\n0.014503 9.888038 -0.073227\n0.241467 -0.079565 10.406439\nCr Fe O\n28 4 48\ndirect\n0.588937 0.119297 0.690593 Cr\n0.467749 0.628734 0.050892 Cr\n0.159764 0.934949 0.142294 Cr\n0.375144 0.208179 0.177998 Cr\n0.686543 0.342404 0.305388 Cr\n0.587309 0.459126 0.562956 Cr\n0.022112 0.729962 0.388711 Cr\n0.557559 0.806235 0.810353 Cr\n0.381954 0.215414 0.884428 Cr\n0.531014 0.868077 0.526422 Cr\n0.798145 0.760395 0.579192 Cr\n0.326202 0.687045 0.293221 Cr\n0.289241 0.394846 0.701517 Cr\n0.228242 0.647621 0.586033 Cr\n0.785472 0.978843 0.281154 Cr\n0.994461 0.987516 0.574076 Cr\n0.794361 0.832705 0.033198 Cr\n0.178968 0.429106 0.245012 Cr\n0.746530 0.539104 0.973978 Cr\n0.014001 0.596332 0.811865 Cr\n0.867827 0.320411 0.700206 Cr\n0.140555 0.216684 0.473267 Cr\n0.497942 0.144679 0.414184 Cr\n0.277967 0.877018 0.837960 Cr\n0.766832 0.124072 0.958099 Cr\n0.678540 0.641211 0.310371 Cr\n0.068922 0.343725 0.976175 Cr\n0.267342 0.930360 0.565823 Cr\n0.925017 0.612319 0.173607 Fe\n0.985707 0.203822 0.199551 Fe\n0.494627 0.981207 0.045288 Fe\n0.999578 0.877018 0.811246 Fe\n0.602676 0.985255 0.380115 O\n0.620406 0.263477 0.486179 O\n0.877819 0.890820 0.446663 O\n0.574767 0.487835 0.380820 O\n0.143384 0.034551 0.454347 O\n0.190173 0.263641 0.121309 O\n0.737586 0.500277 0.165105 O\n0.961420 0.184544 0.587401 O\n0.889656 0.721753 0.732415 O\n0.936123 0.203242 0.019101 O\n0.493847 0.201950 0.022711 O\n0.742716 0.204359 0.794561 O\n0.637971 0.705581 0.491137 O\n0.154733 0.780873 0.241405 O\n0.137539 0.925742 0.976137 O\n0.549582 0.486500 0.975624 O\n0.798504 0.782218 0.215079 O\n0.324985 0.017066 0.174258 O\n0.322317 0.224657 0.369852 O\n0.163996 0.723440 0.784854 O\n0.180199 0.583122 0.391937 O\n0.424732 0.020932 0.864441 O\n0.149511 0.993336 0.718712 O\n0.025522 0.446870 0.134313 O\n0.232252 0.257120 0.612981 O\n0.832842 0.955637 0.890686 O\n0.653589 0.716210 0.966384 O\n0.551672 0.219499 0.251561 O\n0.917371 0.668730 0.982602 O\n0.243105 0.370407 0.874970 O\n0.394656 0.815679 0.681578 O\n0.102654 0.802029 0.544722 O\n0.403191 0.776462 0.955066 O\n0.118337 0.501299 0.666892 O\n0.873536 0.604507 0.380928 O\n0.670862 0.901872 0.662348 O\n0.318163 0.545436 0.156285 O\n0.465202 0.291110 0.735212 O\n0.995509 0.007336 0.209722 O\n0.437551 0.047403 0.568980 O\n0.695231 0.995557 0.102866 O\n0.387865 0.521479 0.611214 O\n0.810858 0.183950 0.279396 O\n0.361435 0.798567 0.445141 O\n0.744732 0.462301 0.655898 O\n0.512763 0.706937 0.211323 O\n0.055806 0.310507 0.351545 O\n0.918355 0.425320 0.865893 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.099582500607025,
"density_atomic": 0.08070558738177924,
"volume": 991.2572672516284,
"volume_molar": 7.461863490952806,
"formula_full": "Cr28 Fe4 O48",
"formula_reduced": "Cr7FeO12",
"formula_anonymous": "AB7C12",
"energy": -690.52380332,
"energy_per_atom": -8.6315475415,
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"energy_uncorrected": -592.55180332,
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"updated_at": "2021-11-28T01:36:19.410000Z",
"spacegroup": 1
},
{
"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,
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"energy_uncorrected": -595.96456086,
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"updated_at": "2021-11-28T01:38:37.263000Z",
"spacegroup": 1
},
{
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{
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}