HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_full&page=10139",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_full&page=10137",
"results": [
{
"id": "mp-1096934",
"created_at": "2022-09-04T14:40:05.870486Z",
"structure_string": "Cr28 N56\n1.0\n9.141115 0.000000 0.000000\n0.000000 13.521872 0.000000\n0.000000 4.503503 15.951166\nCr N\n28 56\ndirect\n0.184606 0.138823 0.110090 Cr\n0.815394 0.138823 0.110090 Cr\n0.815394 0.861177 0.889910 Cr\n0.184606 0.861177 0.889910 Cr\n0.814980 0.884549 0.218438 Cr\n0.185020 0.884549 0.218438 Cr\n0.185020 0.115451 0.781562 Cr\n0.814980 0.115451 0.781562 Cr\n0.312843 0.903983 0.404957 Cr\n0.687157 0.903983 0.404957 Cr\n0.687157 0.096017 0.595043 Cr\n0.312843 0.096017 0.595043 Cr\n0.814158 0.139036 0.401914 Cr\n0.185842 0.139036 0.401914 Cr\n0.185842 0.860964 0.598086 Cr\n0.814158 0.860964 0.598086 Cr\n0.313475 0.292856 0.227175 Cr\n0.686525 0.292856 0.227175 Cr\n0.686525 0.707144 0.772825 Cr\n0.313475 0.707144 0.772825 Cr\n0.812409 0.513961 0.097032 Cr\n0.187591 0.513961 0.097032 Cr\n0.187591 0.486039 0.902968 Cr\n0.812409 0.486039 0.902968 Cr\n0.686484 0.246299 0.914278 Cr\n0.313516 0.246299 0.914278 Cr\n0.313516 0.753701 0.085722 Cr\n0.686484 0.753701 0.085722 Cr\n0.000000 0.165693 0.107037 N\n0.000000 0.834307 0.892963 N\n0.000000 0.859470 0.221320 N\n0.000000 0.140530 0.778680 N\n0.500000 0.885279 0.410493 N\n0.500000 0.114721 0.589507 N\n0.000000 0.113659 0.405571 N\n0.000000 0.886341 0.594429 N\n0.500000 0.288847 0.243679 N\n0.500000 0.711153 0.756321 N\n0.000000 0.504990 0.105921 N\n0.000000 0.495010 0.894079 N\n0.500000 0.256667 0.923724 N\n0.500000 0.743333 0.076276 N\n0.237730 0.843820 0.502411 N\n0.762270 0.843820 0.502411 N\n0.762270 0.156180 0.497589 N\n0.237730 0.156180 0.497589 N\n0.247553 0.168912 0.007785 N\n0.752447 0.168912 0.007785 N\n0.752447 0.831088 0.992215 N\n0.247553 0.831088 0.992215 N\n0.263386 0.416569 0.176246 N\n0.736614 0.416569 0.176246 N\n0.736614 0.583431 0.823754 N\n0.263386 0.583431 0.823754 N\n0.272101 0.214711 0.163602 N\n0.727899 0.214711 0.163602 N\n0.727899 0.785289 0.836398 N\n0.272101 0.785289 0.836398 N\n0.210204 0.010324 0.160877 N\n0.789796 0.010324 0.160877 N\n0.789796 0.989676 0.839123 N\n0.210204 0.989676 0.839123 N\n0.279577 0.032971 0.387746 N\n0.720423 0.032971 0.387746 N\n0.720423 0.967029 0.612254 N\n0.279577 0.967029 0.612254 N\n0.725595 0.807829 0.165941 N\n0.274405 0.807829 0.165941 N\n0.274405 0.192171 0.834059 N\n0.725595 0.192171 0.834059 N\n0.762421 0.500000 0.000000 N\n0.237579 0.500000 0.000000 N\n0.754106 0.864794 0.320252 N\n0.245894 0.864794 0.320252 N\n0.245894 0.135206 0.679748 N\n0.754106 0.135206 0.679748 N\n0.759977 0.631286 0.109283 N\n0.240023 0.631286 0.109283 N\n0.240023 0.368714 0.890717 N\n0.759977 0.368714 0.890717 N\n0.779983 0.247500 0.321205 N\n0.220017 0.247500 0.321205 N\n0.220017 0.752500 0.678795 N\n0.779983 0.752500 0.678795 N\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 1.8867756266451663,
"density_atomic": 0.042604047307336045,
"volume": 1971.6436655429197,
"volume_molar": 14.135137717216459,
"formula_full": "Cr28 N56",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -744.83901607,
"energy_per_atom": -8.867131143690475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -724.62301607,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.524000Z",
"spacegroup": 10
},
{
"id": "mp-1096965",
"created_at": "2022-09-04T14:48:26.269983Z",
"structure_string": "Cr28 N56\n1.0\n2.801446 13.496775 0.000000\n-2.801446 13.496775 0.000000\n0.000000 8.228129 25.325836\nCr N\n28 56\ndirect\n0.093718 0.029303 0.413210 Cr\n0.970697 0.906282 0.086790 Cr\n0.906282 0.970697 0.586790 Cr\n0.029303 0.093718 0.913210 Cr\n0.869556 0.994070 0.460258 Cr\n0.005930 0.130444 0.039742 Cr\n0.130444 0.005930 0.539742 Cr\n0.994070 0.869556 0.960258 Cr\n0.655515 0.594455 0.362224 Cr\n0.405545 0.344485 0.137776 Cr\n0.344485 0.405545 0.637776 Cr\n0.594455 0.655515 0.862224 Cr\n0.298058 0.435910 0.447854 Cr\n0.564090 0.701942 0.052146 Cr\n0.701942 0.564090 0.552146 Cr\n0.435910 0.298058 0.947854 Cr\n0.793544 0.639216 0.426679 Cr\n0.360784 0.206456 0.073321 Cr\n0.206456 0.360784 0.573321 Cr\n0.639216 0.793544 0.926679 Cr\n0.365151 0.208746 0.381210 Cr\n0.791254 0.634849 0.118790 Cr\n0.634849 0.791254 0.618790 Cr\n0.208746 0.365151 0.881210 Cr\n0.725184 0.704005 0.244992 Cr\n0.295995 0.274816 0.255008 Cr\n0.274816 0.295995 0.755008 Cr\n0.704005 0.725184 0.744992 Cr\n0.096309 0.048869 0.474661 N\n0.951131 0.903691 0.025339 N\n0.903691 0.951131 0.525339 N\n0.048869 0.096309 0.974661 N\n0.967040 0.025910 0.423049 N\n0.974090 0.032960 0.076951 N\n0.032960 0.974090 0.576951 N\n0.025910 0.967040 0.923049 N\n0.398435 0.758016 0.386580 N\n0.241984 0.601565 0.113420 N\n0.601565 0.241984 0.613420 N\n0.758016 0.398435 0.886580 N\n0.685836 0.654477 0.395617 N\n0.345523 0.314164 0.104383 N\n0.314164 0.345523 0.604383 N\n0.654477 0.685836 0.895617 N\n0.552130 0.267367 0.451952 N\n0.732633 0.447870 0.048048 N\n0.447870 0.732633 0.548048 N\n0.267367 0.552130 0.951952 N\n0.643079 0.668866 0.296118 N\n0.331134 0.356921 0.203882 N\n0.356921 0.331134 0.703882 N\n0.668866 0.643079 0.796118 N\n0.008603 0.495346 0.259275 N\n0.504654 0.991397 0.240725 N\n0.991397 0.504654 0.740725 N\n0.495346 0.008603 0.759275 N\n0.113316 0.368312 0.409298 N\n0.631688 0.886684 0.090702 N\n0.886684 0.631688 0.590702 N\n0.368312 0.113316 0.909298 N\n0.354329 0.331070 0.395505 N\n0.668930 0.645671 0.104495 N\n0.645671 0.668930 0.604495 N\n0.331070 0.354329 0.895505 N\n0.253510 0.378706 0.505553 N\n0.621294 0.746490 0.994447 N\n0.746490 0.621294 0.494447 N\n0.378706 0.253510 0.005553 N\n0.776856 0.627049 0.186966 N\n0.372951 0.223144 0.313034 N\n0.223144 0.372951 0.813034 N\n0.627049 0.776856 0.686966 N\n0.918768 0.274799 0.372361 N\n0.725201 0.081232 0.127639 N\n0.081232 0.725201 0.627639 N\n0.274799 0.918768 0.872361 N\n0.035342 0.754316 0.440443 N\n0.245684 0.964658 0.059557 N\n0.964658 0.245684 0.559557 N\n0.754316 0.035342 0.940443 N\n0.626864 0.897353 0.409835 N\n0.102647 0.373136 0.090165 N\n0.373136 0.102647 0.590165 N\n0.897353 0.626864 0.909835 N\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 1.942417740037188,
"density_atomic": 0.043860465504474255,
"volume": 1915.164352084477,
"volume_molar": 13.730225365222523,
"formula_full": "Cr28 N56",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -743.07447054,
"energy_per_atom": -8.846124649285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -722.85847054,
"band_gap": 0.0995000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0434629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:47.131000Z",
"spacegroup": 15
},
{
"id": "mp-1096966",
"created_at": "2022-09-04T14:42:01.952209Z",
"structure_string": "Cr28 N56\n1.0\n-2.562649 -8.798189 0.000000\n0.035348 -0.010296 -13.523700\n16.531717 -0.042888 4.474006\nCr N\n28 56\ndirect\n0.863716 0.927767 0.103099 Cr\n0.239383 0.927767 0.103099 Cr\n0.136284 0.072233 0.896901 Cr\n0.760617 0.072233 0.896901 Cr\n0.008064 0.126417 0.382827 Cr\n0.374763 0.126417 0.382827 Cr\n0.991936 0.873583 0.617173 Cr\n0.625237 0.873583 0.617173 Cr\n0.826446 0.892374 0.281906 Cr\n0.455460 0.892374 0.281906 Cr\n0.173554 0.107626 0.718094 Cr\n0.544540 0.107626 0.718094 Cr\n0.734718 0.159835 0.093274 Cr\n0.358555 0.159835 0.093274 Cr\n0.265282 0.840165 0.906726 Cr\n0.641445 0.840165 0.906726 Cr\n0.952309 0.310088 0.275289 Cr\n0.322980 0.310088 0.275289 Cr\n0.047691 0.689912 0.724711 Cr\n0.677020 0.689912 0.724711 Cr\n0.603965 0.236710 0.580347 Cr\n0.976382 0.236710 0.580347 Cr\n0.396035 0.763290 0.419653 Cr\n0.023618 0.763290 0.419653 Cr\n0.890924 0.525819 0.409112 Cr\n0.518188 0.525819 0.409112 Cr\n0.109076 0.474181 0.590888 Cr\n0.481812 0.474181 0.590888 Cr\n0.051462 0.944816 0.102925 N\n0.948538 0.055184 0.897075 N\n0.187556 0.095551 0.375112 N\n0.812444 0.904449 0.624888 N\n0.635373 0.869018 0.270746 N\n0.364627 0.130982 0.729254 N\n0.545085 0.173382 0.090170 N\n0.454915 0.826618 0.909830 N\n0.138556 0.334346 0.277112 N\n0.861444 0.665654 0.722888 N\n0.782712 0.220720 0.565423 N\n0.217288 0.779280 0.434577 N\n0.708864 0.547486 0.417728 N\n0.291136 0.452514 0.582272 N\n0.952132 0.219441 0.330148 N\n0.378016 0.219441 0.330148 N\n0.047868 0.780559 0.669852 N\n0.621984 0.780559 0.669852 N\n0.017626 0.172736 0.488048 N\n0.470423 0.172736 0.488048 N\n0.982374 0.827264 0.511952 N\n0.529577 0.827264 0.511952 N\n0.858140 0.874457 0.183310 N\n0.325170 0.874457 0.183310 N\n0.141860 0.125543 0.816690 N\n0.674830 0.125543 0.816690 N\n0.846087 0.260324 0.172012 N\n0.325925 0.260324 0.172012 N\n0.153913 0.739676 0.827988 N\n0.674076 0.739676 0.827988 N\n0.764330 0.849832 0.005714 N\n0.241384 0.849832 0.005714 N\n0.235670 0.150168 0.994286 N\n0.758616 0.150168 0.994286 N\n0.928361 0.814447 0.339166 N\n0.410805 0.814447 0.339166 N\n0.071639 0.185553 0.660834 N\n0.589195 0.185553 0.660834 N\n0.000000 0.500000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.785817 0.046578 0.117178 N\n0.331361 0.046578 0.117178 N\n0.214183 0.953422 0.882822 N\n0.668639 0.953422 0.882822 N\n0.883331 0.422151 0.324477 N\n0.441146 0.422151 0.324477 N\n0.116669 0.577849 0.675523 N\n0.558854 0.577849 0.675523 N\n0.883401 0.017047 0.340059 N\n0.456658 0.017047 0.340059 N\n0.116599 0.982953 0.659941 N\n0.543342 0.982953 0.659941 N\n0.574516 0.365838 0.605381 N\n0.030865 0.365838 0.605381 N\n0.425484 0.634162 0.394619 N\n0.969135 0.634162 0.394619 N\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 1.8883433814770338,
"density_atomic": 0.042639447754575205,
"volume": 1970.006752514444,
"volume_molar": 14.123402335467222,
"formula_full": "Cr28 N56",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -744.49119638,
"energy_per_atom": -8.862990433095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -724.27519638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.528626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.610000Z",
"spacegroup": 12
},
{
"id": "mp-1097059",
"created_at": "2022-09-04T14:47:11.819619Z",
"structure_string": "Cr28 N56\n1.0\n4.631021 13.664589 0.000000\n-4.631021 13.664589 0.000000\n0.000000 9.342611 15.924161\nCr N\n28 56\ndirect\n0.473260 0.842673 0.600872 Cr\n0.842673 0.473260 0.600872 Cr\n0.526740 0.157327 0.399128 Cr\n0.157327 0.526740 0.399128 Cr\n0.548860 0.922582 0.224034 Cr\n0.922582 0.548860 0.224034 Cr\n0.451140 0.077418 0.775966 Cr\n0.077418 0.451140 0.775966 Cr\n0.992838 0.620723 0.907774 Cr\n0.620723 0.992838 0.907774 Cr\n0.007162 0.379277 0.092226 Cr\n0.379277 0.007162 0.092226 Cr\n0.967031 0.596758 0.595905 Cr\n0.596758 0.967031 0.595905 Cr\n0.032969 0.403242 0.404095 Cr\n0.403242 0.032969 0.404095 Cr\n0.236356 0.607795 0.914099 Cr\n0.607795 0.236356 0.914099 Cr\n0.763644 0.392205 0.085901 Cr\n0.392205 0.763644 0.085901 Cr\n0.186839 0.560522 0.117811 Cr\n0.560522 0.186839 0.117811 Cr\n0.813161 0.439478 0.882189 Cr\n0.439478 0.813161 0.882189 Cr\n0.242066 0.869905 0.784278 Cr\n0.869905 0.242066 0.784278 Cr\n0.757934 0.130095 0.215722 Cr\n0.130095 0.757934 0.215722 Cr\n0.734081 0.734081 0.219794 N\n0.265919 0.265919 0.780206 N\n0.843626 0.334609 0.836641 N\n0.334609 0.843626 0.836641 N\n0.156374 0.665391 0.163359 N\n0.665391 0.156374 0.163359 N\n0.808688 0.808688 0.914344 N\n0.191312 0.191312 0.085656 N\n0.830239 0.355820 0.986448 N\n0.355820 0.830239 0.986448 N\n0.169761 0.644180 0.013552 N\n0.644180 0.169761 0.013552 N\n0.500000 0.000000 0.000000 N\n0.000000 0.500000 0.000000 N\n0.422772 0.422772 0.911668 N\n0.577228 0.577228 0.088332 N\n0.507716 0.063604 0.384236 N\n0.063604 0.507716 0.384236 N\n0.492284 0.936396 0.615764 N\n0.936396 0.492284 0.615764 N\n0.053646 0.533996 0.672574 N\n0.533996 0.053646 0.672574 N\n0.946354 0.466004 0.327426 N\n0.466004 0.946354 0.327426 N\n0.261620 0.764853 0.162965 N\n0.764853 0.261620 0.162965 N\n0.738380 0.235147 0.837035 N\n0.235147 0.738380 0.837035 N\n0.560680 0.050123 0.169128 N\n0.050123 0.560680 0.169128 N\n0.439320 0.949877 0.830872 N\n0.949877 0.439320 0.830872 N\n0.945141 0.945141 0.217894 N\n0.054859 0.054859 0.782106 N\n0.372144 0.372144 0.124660 N\n0.627856 0.627856 0.875340 N\n0.152635 0.657353 0.318225 N\n0.657353 0.152635 0.318225 N\n0.847365 0.342647 0.681775 N\n0.342647 0.847365 0.681775 N\n0.421783 0.923818 0.504034 N\n0.923818 0.421783 0.504034 N\n0.578217 0.076182 0.495966 N\n0.076182 0.578217 0.495966 N\n0.789367 0.789367 0.595319 N\n0.210633 0.210633 0.404681 N\n0.438536 0.964509 0.175414 N\n0.964509 0.438536 0.175414 N\n0.561464 0.035491 0.824586 N\n0.035491 0.561464 0.824586 N\n0.652787 0.652787 0.599157 N\n0.347213 0.347213 0.400843 N\n0.124802 0.612717 0.897102 N\n0.612717 0.124802 0.897102 N\n0.875198 0.387283 0.102898 N\n0.387283 0.875198 0.102898 N\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 1.8458176978188718,
"density_atomic": 0.04167920308490529,
"volume": 2015.393620383826,
"volume_molar": 14.448790558044529,
"formula_full": "Cr28 N56",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -745.05311022,
"energy_per_atom": -8.869679883571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -724.83711022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7084831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.535000Z",
"spacegroup": 12
},
{
"id": "mp-1246388",
"created_at": "2022-09-04T14:47:22.557225Z",
"structure_string": "Cr28 Ge4 N24\n1.0\n9.216947 0.000000 0.000000\n0.000000 5.522686 0.000000\n0.000000 0.000000 11.366588\nCr Ge N\n28 4 24\ndirect\n0.013401 0.750742 0.997584 Cr\n0.486599 0.749258 0.497584 Cr\n0.513401 0.749258 0.002416 Cr\n0.986599 0.750742 0.502416 Cr\n0.986599 0.249258 0.002416 Cr\n0.513401 0.250742 0.502416 Cr\n0.486599 0.250742 0.997584 Cr\n0.013401 0.249258 0.497584 Cr\n0.218933 0.036639 0.629515 Cr\n0.281067 0.463361 0.129515 Cr\n0.718933 0.463361 0.370485 Cr\n0.781067 0.036639 0.870485 Cr\n0.781067 0.963361 0.370485 Cr\n0.718933 0.536639 0.870485 Cr\n0.281067 0.536639 0.629515 Cr\n0.218933 0.963361 0.129515 Cr\n0.247075 0.467415 0.905907 Cr\n0.252925 0.032585 0.405907 Cr\n0.747075 0.032585 0.094093 Cr\n0.752925 0.467415 0.594093 Cr\n0.752925 0.532585 0.094093 Cr\n0.747075 0.967415 0.594093 Cr\n0.252925 0.967415 0.905907 Cr\n0.247075 0.532585 0.405907 Cr\n0.000000 0.528672 0.750000 Cr\n0.500000 0.971328 0.250000 Cr\n0.000000 0.471328 0.250000 Cr\n0.500000 0.028672 0.750000 Cr\n0.000000 0.006388 0.750000 Ge\n0.500000 0.493612 0.250000 Ge\n0.000000 0.993612 0.250000 Ge\n0.500000 0.506388 0.750000 Ge\n0.117421 0.711348 0.857439 N\n0.382579 0.788652 0.357439 N\n0.617421 0.788652 0.142561 N\n0.882579 0.711348 0.642561 N\n0.882579 0.288652 0.142561 N\n0.617421 0.211348 0.642561 N\n0.382579 0.211348 0.857439 N\n0.117421 0.288652 0.357439 N\n0.183371 0.778714 0.513490 N\n0.316629 0.721286 0.013490 N\n0.683371 0.721286 0.486510 N\n0.816629 0.778714 0.986510 N\n0.816629 0.221286 0.486510 N\n0.683371 0.278714 0.986510 N\n0.316629 0.278714 0.513490 N\n0.183371 0.221286 0.013490 N\n0.396417 0.845874 0.640290 N\n0.103583 0.654126 0.140290 N\n0.896417 0.654126 0.359710 N\n0.603583 0.845874 0.859710 N\n0.603583 0.154126 0.359710 N\n0.896417 0.345874 0.859710 N\n0.103583 0.345874 0.640290 N\n0.396417 0.154126 0.140290 N\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Cr",
"Ge",
"N"
],
"chemical_system": "Cr-Ge-N",
"density": 5.977090343612316,
"density_atomic": 0.09678776619831155,
"volume": 578.5855196333368,
"volume_molar": 6.2220061445173185,
"formula_full": "Cr28 Ge4 N24",
"formula_reduced": "Cr7GeN6",
"formula_anonymous": "AB6C7",
"energy": -502.53441802,
"energy_per_atom": -8.973828893214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -493.87041802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.6425563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.433000Z",
"spacegroup": 60
},
{
"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,
"nelements": 3,
"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,
"energy_per_atom": -8.644530336999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -593.59042696,
"band_gap": 0.4978000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 100.0002075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.225000Z",
"spacegroup": 1
},
{
"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-1245230",
"created_at": "2022-09-04T14:48:24.470770Z",
"structure_string": "Cr28 Fe4 O48\n1.0\n8.983437 0.187484 -0.767894\n0.173569 10.492020 0.429376\n-0.711403 0.426697 10.269020\nCr Fe O\n28 4 48\ndirect\n0.181010 0.226688 0.101495 Cr\n0.873086 0.754964 0.909825 Cr\n0.225333 0.024947 0.304409 Cr\n0.636971 0.045819 0.121163 Cr\n0.737502 0.518570 0.090963 Cr\n0.347152 0.368493 0.330936 Cr\n0.117492 0.546463 0.267558 Cr\n0.389200 0.363805 0.854234 Cr\n0.115501 0.166430 0.830268 Cr\n0.785578 0.121962 0.594916 Cr\n0.953044 0.284315 0.354571 Cr\n0.553369 0.814094 0.955320 Cr\n0.112554 0.442860 0.566296 Cr\n0.449214 0.662213 0.259529 Cr\n0.366962 0.919937 0.631415 Cr\n0.892805 0.953461 0.419521 Cr\n0.072005 0.929446 0.731643 Cr\n0.698660 0.459034 0.403545 Cr\n0.628164 0.798074 0.477757 Cr\n0.701282 0.552424 0.778986 Cr\n0.539832 0.343982 0.631836 Cr\n0.238459 0.748546 0.419153 Cr\n0.662532 0.038184 0.844675 Cr\n0.943346 0.689335 0.575729 Cr\n0.958668 0.022286 0.119015 Cr\n0.353357 0.495897 0.074664 Cr\n0.030659 0.425826 0.848625 Cr\n0.200766 0.823644 0.072299 Cr\n0.223268 0.671801 0.821137 Fe\n0.513615 0.114603 0.397822 Fe\n0.712900 0.306188 0.974445 Fe\n0.824390 0.766150 0.215025 Fe\n0.916667 0.061795 0.758896 O\n0.092789 0.902127 0.373067 O\n0.215284 0.042195 0.731748 O\n0.528292 0.304003 0.452785 O\n0.140502 0.377542 0.391998 O\n0.515649 0.007119 0.970606 O\n0.069027 0.815132 0.880610 O\n0.771940 0.121575 0.010966 O\n0.916321 0.132423 0.463373 O\n0.669437 0.468746 0.604548 O\n0.814816 0.695977 0.728739 O\n0.946496 0.872717 0.598238 O\n0.061840 0.564590 0.701863 O\n0.166401 0.027021 0.088715 O\n0.899427 0.405556 0.487078 O\n0.238867 0.484206 0.898549 O\n0.983534 0.832555 0.104697 O\n0.688203 0.992995 0.485599 O\n0.518405 0.395306 0.023810 O\n0.842487 0.467173 0.930499 O\n0.806634 0.963965 0.225793 O\n0.539029 0.909123 0.750618 O\n0.325051 0.838675 0.264476 O\n0.787592 0.388166 0.242220 O\n0.290608 0.226716 0.938882 O\n0.751224 0.888570 0.949268 O\n0.626114 0.179420 0.696640 O\n0.612166 0.749085 0.148611 O\n0.037773 0.164073 0.232536 O\n0.082449 0.625844 0.456382 O\n0.585113 0.395362 0.808849 O\n0.325516 0.193388 0.267070 O\n0.907282 0.603408 0.177148 O\n0.222054 0.815173 0.674605 O\n0.425374 0.785409 0.533486 O\n0.675245 0.653752 0.931395 O\n0.070745 0.317781 0.714462 O\n0.342333 0.385434 0.651001 O\n0.616744 0.632386 0.398421 O\n0.582707 0.148017 0.221305 O\n0.229323 0.643062 0.132259 O\n0.344343 0.036867 0.485651 O\n0.498370 0.482465 0.238109 O\n0.318272 0.571627 0.372648 O\n0.828489 0.776151 0.406469 O\n0.203033 0.408950 0.159232 O\n0.015648 0.263221 0.952533 O\n0.355549 0.756896 0.959997 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.232734884499259,
"density_atomic": 0.08332686439028336,
"volume": 960.074528009345,
"volume_molar": 7.227129934703548,
"formula_full": "Cr28 Fe4 O48",
"formula_reduced": "Cr7FeO12",
"formula_anonymous": "AB7C12",
"energy": -692.04003852,
"energy_per_atom": -8.6505004815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -594.06803852,
"band_gap": 0.4708000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 97.9995419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:41.561000Z",
"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,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"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-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,
"formation_energy_per_atom": null,
"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,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -592.55180332,
"band_gap": 0.3742000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 98.0004067,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.410000Z",
"spacegroup": 1
},
{
"id": "mp-19855",
"created_at": "2022-09-04T14:48:29.309647Z",
"structure_string": "Cr28 C12\n1.0\n4.505687 0.000000 0.000000\n0.000000 6.944503 0.000000\n0.000000 0.000000 12.038149\nCr C\n28 12\ndirect\n0.058855 0.064905 0.811683 Cr\n0.558855 0.435095 0.688317 Cr\n0.941145 0.564905 0.188317 Cr\n0.441145 0.935095 0.311683 Cr\n0.941145 0.935095 0.188317 Cr\n0.441145 0.564905 0.311683 Cr\n0.058855 0.435095 0.811683 Cr\n0.558855 0.064905 0.688317 Cr\n0.250489 0.067019 0.021619 Cr\n0.750489 0.432981 0.478381 Cr\n0.749511 0.567019 0.978381 Cr\n0.249511 0.932981 0.521619 Cr\n0.749511 0.932981 0.978381 Cr\n0.249511 0.567019 0.521619 Cr\n0.250489 0.432981 0.021619 Cr\n0.750489 0.067019 0.478381 Cr\n0.241715 0.750000 0.916765 Cr\n0.741715 0.750000 0.583235 Cr\n0.758285 0.250000 0.083235 Cr\n0.258285 0.250000 0.416765 Cr\n0.257518 0.750000 0.704137 Cr\n0.757518 0.750000 0.795863 Cr\n0.742482 0.250000 0.295863 Cr\n0.242482 0.250000 0.204137 Cr\n0.442145 0.750000 0.126616 Cr\n0.942145 0.750000 0.373384 Cr\n0.557855 0.250000 0.873384 Cr\n0.057855 0.250000 0.626616 Cr\n0.531737 0.033447 0.155776 C\n0.031737 0.466553 0.344224 C\n0.468263 0.533447 0.844224 C\n0.968263 0.966553 0.655776 C\n0.468263 0.966553 0.844224 C\n0.968263 0.533447 0.655776 C\n0.531737 0.466553 0.155776 C\n0.031737 0.033447 0.344224 C\n0.033870 0.750000 0.062867 C\n0.533870 0.750000 0.437133 C\n0.966130 0.250000 0.937133 C\n0.466130 0.250000 0.562867 C\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Cr",
"C"
],
"chemical_system": "C-Cr",
"density": 7.053625346332182,
"density_atomic": 0.10619353747403935,
"volume": 376.67075559827373,
"volume_molar": 5.670910775970906,
"formula_full": "Cr28 C12",
"formula_reduced": "Cr7C3",
"formula_anonymous": "A3B7",
"energy": -384.97679808,
"energy_per_atom": -9.624419952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.97679808,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0153117,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:47.152000Z",
"spacegroup": 62
}
]
}