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=-energy_uncorrected&page=12141",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=12139",
"results": [
{
"id": "mp-600224",
"created_at": "2022-09-04T14:39:41.510355Z",
"structure_string": "Mo24 P2 H48 C12 N6 O80\n1.0\n9.799307 -8.390391 0.000000\n9.799307 8.390391 0.000000\n2.615261 0.000000 12.632715\nMo P H C N O\n24 2 48 12 6 80\ndirect\n0.981239 0.549822 0.757496 Mo\n0.450178 0.242504 0.018761 Mo\n0.198120 0.421484 0.421376 Mo\n0.952085 0.745275 0.952044 Mo\n0.242504 0.018761 0.450178 Mo\n0.549822 0.757496 0.981239 Mo\n0.578516 0.578624 0.801880 Mo\n0.745275 0.952044 0.952085 Mo\n0.757496 0.981239 0.549822 Mo\n0.254725 0.047956 0.047915 Mo\n0.801880 0.578516 0.578624 Mo\n0.047915 0.254725 0.047956 Mo\n0.018770 0.242488 0.450054 Mo\n0.047956 0.047915 0.254725 Mo\n0.450054 0.018770 0.242488 Mo\n0.578624 0.801880 0.578516 Mo\n0.549946 0.981230 0.757512 Mo\n0.421484 0.421376 0.198120 Mo\n0.981230 0.757512 0.549946 Mo\n0.242488 0.450054 0.018770 Mo\n0.421376 0.198120 0.421484 Mo\n0.018761 0.450178 0.242504 Mo\n0.952044 0.952085 0.745275 Mo\n0.757512 0.549946 0.981230 Mo\n0.765457 0.765457 0.765457 P\n0.234543 0.234543 0.234543 P\n0.631084 0.624322 0.240588 H\n0.739718 0.848378 0.322629 H\n0.258668 0.676471 0.152967 H\n0.388364 0.658451 0.283775 H\n0.845754 0.846387 0.214277 H\n0.677371 0.260282 0.151622 H\n0.368916 0.375678 0.759412 H\n0.831561 0.307884 0.209451 H\n0.611636 0.341549 0.716225 H\n0.214277 0.845754 0.846387 H\n0.692187 0.168859 0.791323 H\n0.322629 0.739718 0.848378 H\n0.375678 0.759412 0.368916 H\n0.209451 0.831561 0.307884 H\n0.790549 0.168439 0.692116 H\n0.624322 0.240588 0.631084 H\n0.335940 0.606822 0.716548 H\n0.323529 0.847033 0.741332 H\n0.785723 0.154246 0.153613 H\n0.154246 0.153613 0.785723 H\n0.831141 0.208677 0.307813 H\n0.168859 0.791323 0.692187 H\n0.791323 0.692187 0.168859 H\n0.848378 0.322629 0.739718 H\n0.847033 0.741332 0.323529 H\n0.208677 0.307813 0.831141 H\n0.664060 0.393178 0.283452 H\n0.741332 0.323529 0.847033 H\n0.260282 0.151622 0.677371 H\n0.658451 0.283775 0.388364 H\n0.240588 0.631084 0.624322 H\n0.393178 0.283452 0.664060 H\n0.151622 0.677371 0.260282 H\n0.846387 0.214277 0.845754 H\n0.283452 0.664060 0.393178 H\n0.341549 0.716225 0.611636 H\n0.676471 0.152967 0.258668 H\n0.307884 0.209451 0.831561 H\n0.168439 0.692116 0.790549 H\n0.152967 0.258668 0.676471 H\n0.716225 0.611636 0.341549 H\n0.307813 0.831141 0.208677 H\n0.153613 0.785723 0.154246 H\n0.759412 0.368916 0.375678 H\n0.283775 0.388364 0.658451 H\n0.716548 0.335940 0.606822 H\n0.692116 0.790549 0.168439 H\n0.606822 0.716548 0.335940 H\n0.332877 0.710585 0.332350 C\n0.289415 0.667650 0.667123 C\n0.273741 0.796963 0.797961 C\n0.667123 0.289415 0.667650 C\n0.797961 0.273741 0.796963 C\n0.203037 0.202039 0.726259 C\n0.726259 0.203037 0.202039 C\n0.667650 0.667123 0.289415 C\n0.202039 0.726259 0.203037 C\n0.710585 0.332350 0.332877 C\n0.796963 0.797961 0.273741 C\n0.332350 0.332877 0.710585 C\n0.737694 0.737604 0.217569 N\n0.262306 0.262396 0.782431 N\n0.217569 0.737694 0.737604 N\n0.782431 0.262306 0.262396 N\n0.262396 0.782431 0.262306 N\n0.737604 0.217569 0.737694 N\n0.911652 0.657141 0.497672 O\n0.637794 0.048692 0.637644 O\n0.349381 0.153031 0.995481 O\n0.304847 0.305063 0.154162 O\n0.845838 0.695153 0.694937 O\n0.497672 0.911652 0.657141 O\n0.502328 0.088348 0.342859 O\n0.856971 0.856995 0.016968 O\n0.506516 0.212876 0.506438 O\n0.918388 0.551669 0.220787 O\n0.493562 0.493484 0.787124 O\n0.995246 0.153172 0.349244 O\n0.867798 0.515668 0.867909 O\n0.958813 0.289834 0.959266 O\n0.349244 0.995246 0.153172 O\n0.551669 0.220787 0.918388 O\n0.637644 0.637794 0.048692 O\n0.154162 0.304847 0.305063 O\n0.220787 0.918388 0.551669 O\n0.694937 0.845838 0.695153 O\n0.212876 0.506438 0.506516 O\n0.846828 0.650756 0.004754 O\n0.448331 0.779213 0.081612 O\n0.497550 0.657190 0.911708 O\n0.302089 0.302097 0.458144 O\n0.362206 0.951308 0.362356 O\n0.650756 0.004754 0.846828 O\n0.143029 0.143005 0.983032 O\n0.289834 0.959266 0.958813 O\n0.041187 0.710166 0.040734 O\n0.132091 0.132202 0.484332 O\n0.088348 0.342859 0.502328 O\n0.305063 0.154162 0.304847 O\n0.959266 0.958813 0.289834 O\n0.541856 0.697911 0.697903 O\n0.856995 0.016968 0.856971 O\n0.153031 0.995481 0.349381 O\n0.650619 0.846969 0.004519 O\n0.778979 0.448690 0.081915 O\n0.040734 0.041187 0.710166 O\n0.657141 0.497672 0.911652 O\n0.779213 0.081612 0.448331 O\n0.493484 0.787124 0.493562 O\n0.846969 0.004519 0.650619 O\n0.342810 0.088292 0.502450 O\n0.081612 0.448331 0.779213 O\n0.502450 0.342810 0.088292 O\n0.787124 0.493562 0.493484 O\n0.657190 0.911708 0.497550 O\n0.004519 0.650619 0.846969 O\n0.458144 0.302089 0.302097 O\n0.448690 0.081915 0.778979 O\n0.697903 0.541856 0.697911 O\n0.710166 0.040734 0.041187 O\n0.506438 0.506516 0.212876 O\n0.132202 0.484332 0.132091 O\n0.362356 0.362206 0.951308 O\n0.081915 0.778979 0.448690 O\n0.983032 0.143029 0.143005 O\n0.342859 0.502328 0.088348 O\n0.918085 0.221021 0.551310 O\n0.695153 0.694937 0.845838 O\n0.826041 0.826041 0.826041 O\n0.951308 0.362356 0.362206 O\n0.995481 0.349381 0.153031 O\n0.697911 0.697903 0.541856 O\n0.221021 0.551310 0.918085 O\n0.153172 0.349244 0.995246 O\n0.484332 0.132091 0.132202 O\n0.088292 0.502450 0.342810 O\n0.016968 0.856971 0.856995 O\n0.173959 0.173959 0.173959 O\n0.302097 0.458144 0.302089 O\n0.911708 0.497550 0.657190 O\n0.515668 0.867909 0.867798 O\n0.867909 0.867798 0.515668 O\n0.004754 0.846828 0.650756 O\n0.048692 0.637644 0.637794 O\n0.551310 0.918085 0.221021 O\n0.143005 0.983032 0.143029 O\n",
"nsites": 172,
"nelements": 6,
"elements": [
"Mo",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O-P",
"density": 3.1343154683689796,
"density_atomic": 0.08279882796025435,
"volume": 2077.324090656991,
"volume_molar": 7.273219812834535,
"formula_full": "Mo24 P2 H48 C12 N6 O80",
"formula_reduced": "Mo12PH24C6N3O40",
"formula_anonymous": "AB3C6D12E24F40",
"energy": -1225.2450075099998,
"energy_per_atom": -7.123517485523255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1091.27100751,
"band_gap": 2.3325,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0035579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.862000Z",
"spacegroup": 148
},
{
"id": "mp-720800",
"created_at": "2022-09-04T14:40:18.369034Z",
"structure_string": "Mo24 P2 H48 C12 N6 O80\n1.0\n9.794909 -8.387792 0.000000\n9.794909 8.387792 0.000000\n2.612090 0.000000 12.628234\nMo P H C N O\n24 2 48 12 6 80\ndirect\n0.698168 0.921458 0.921458 Mo\n0.921458 0.698168 0.921458 Mo\n0.921458 0.921458 0.698168 Mo\n0.301832 0.078542 0.078542 Mo\n0.078542 0.301832 0.078542 Mo\n0.078542 0.078542 0.301832 Mo\n0.518783 0.950126 0.742508 Mo\n0.742508 0.518783 0.950126 Mo\n0.950126 0.742508 0.518783 Mo\n0.742508 0.950126 0.518783 Mo\n0.518783 0.742508 0.950126 Mo\n0.950126 0.518783 0.742508 Mo\n0.481217 0.049874 0.257492 Mo\n0.257492 0.481217 0.049874 Mo\n0.049874 0.257492 0.481217 Mo\n0.257492 0.049874 0.481217 Mo\n0.481217 0.257492 0.049874 Mo\n0.049874 0.481217 0.257492 Mo\n0.547945 0.754712 0.547945 Mo\n0.547945 0.547945 0.754712 Mo\n0.754712 0.547945 0.547945 Mo\n0.452055 0.245288 0.452055 Mo\n0.452055 0.452055 0.245288 Mo\n0.245288 0.452055 0.452055 Mo\n0.734565 0.734565 0.734565 P\n0.265435 0.265435 0.265435 P\n0.290887 0.192108 0.668674 H\n0.668674 0.290887 0.192108 H\n0.192108 0.668674 0.290887 H\n0.668674 0.192108 0.290887 H\n0.290887 0.668674 0.192108 H\n0.192108 0.290887 0.668674 H\n0.709113 0.807892 0.331326 H\n0.331326 0.709113 0.807892 H\n0.807892 0.331326 0.709113 H\n0.331326 0.807892 0.709113 H\n0.709113 0.331326 0.807892 H\n0.807892 0.709113 0.331326 H\n0.127511 0.127511 0.740431 H\n0.740431 0.127511 0.127511 H\n0.127511 0.740431 0.127511 H\n0.872489 0.872489 0.259569 H\n0.259569 0.872489 0.872489 H\n0.872489 0.259569 0.872489 H\n0.216260 0.108987 0.838836 H\n0.838836 0.216260 0.108987 H\n0.108987 0.838836 0.216260 H\n0.838836 0.108987 0.216260 H\n0.216260 0.838836 0.108987 H\n0.108987 0.216260 0.838836 H\n0.783740 0.891013 0.161164 H\n0.161164 0.783740 0.891013 H\n0.891013 0.161164 0.783740 H\n0.161164 0.891013 0.783740 H\n0.783740 0.161164 0.891013 H\n0.891013 0.783740 0.161164 H\n0.346007 0.346007 0.714847 H\n0.714847 0.346007 0.346007 H\n0.346007 0.714847 0.346007 H\n0.653993 0.653993 0.285153 H\n0.285153 0.653993 0.653993 H\n0.653993 0.285153 0.653993 H\n0.240210 0.347389 0.823476 H\n0.823476 0.240210 0.347389 H\n0.347389 0.823476 0.240210 H\n0.823476 0.347389 0.240210 H\n0.240210 0.823476 0.347389 H\n0.347389 0.240210 0.823476 H\n0.759790 0.652611 0.176524 H\n0.176524 0.759790 0.652611 H\n0.652611 0.176524 0.759790 H\n0.176524 0.652611 0.759790 H\n0.759790 0.176524 0.652611 H\n0.652611 0.759790 0.176524 H\n0.167223 0.167223 0.789393 C\n0.789393 0.167223 0.167223 C\n0.167223 0.789393 0.167223 C\n0.832777 0.832777 0.210607 C\n0.210607 0.832777 0.832777 C\n0.832777 0.210607 0.832777 C\n0.297259 0.297259 0.774079 C\n0.774079 0.297259 0.297259 C\n0.297259 0.774079 0.297259 C\n0.702741 0.702741 0.225921 C\n0.225921 0.702741 0.702741 C\n0.702741 0.225921 0.702741 C\n0.237544 0.237544 0.717641 N\n0.717641 0.237544 0.237544 N\n0.237544 0.717641 0.237544 N\n0.762456 0.762456 0.282359 N\n0.282359 0.762456 0.762456 N\n0.762456 0.282359 0.762456 N\n0.712955 0.006522 0.006522 O\n0.006522 0.712955 0.006522 O\n0.006522 0.006522 0.712955 O\n0.287045 0.993478 0.993478 O\n0.993478 0.287045 0.993478 O\n0.993478 0.993478 0.287045 O\n0.802169 0.802169 0.958196 O\n0.958196 0.802169 0.802169 O\n0.802169 0.958196 0.802169 O\n0.197831 0.197831 0.041804 O\n0.041804 0.197831 0.197831 O\n0.197831 0.041804 0.197831 O\n0.588376 0.002398 0.842842 O\n0.842842 0.588376 0.002398 O\n0.002398 0.842842 0.588376 O\n0.842842 0.002398 0.588376 O\n0.588376 0.842842 0.002398 O\n0.002398 0.588376 0.842842 O\n0.411624 0.997602 0.157158 O\n0.157158 0.411624 0.997602 O\n0.997602 0.157158 0.411624 O\n0.157158 0.997602 0.411624 O\n0.411624 0.157158 0.997602 O\n0.997602 0.411624 0.157158 O\n0.632119 0.984334 0.632119 O\n0.632119 0.632119 0.984334 O\n0.984334 0.632119 0.632119 O\n0.367881 0.015666 0.367881 O\n0.367881 0.367881 0.015666 O\n0.015666 0.367881 0.367881 O\n0.451338 0.862329 0.862329 O\n0.862329 0.451338 0.862329 O\n0.862329 0.862329 0.451338 O\n0.548662 0.137671 0.137671 O\n0.137671 0.548662 0.137671 O\n0.137671 0.137671 0.548662 O\n0.418286 0.051514 0.720817 O\n0.720817 0.418286 0.051514 O\n0.051514 0.720817 0.418286 O\n0.720817 0.051514 0.418286 O\n0.418286 0.720817 0.051514 O\n0.051514 0.418286 0.720817 O\n0.581714 0.948486 0.279183 O\n0.279183 0.581714 0.948486 O\n0.948486 0.279183 0.581714 O\n0.279183 0.948486 0.581714 O\n0.581714 0.279183 0.948486 O\n0.948486 0.581714 0.279183 O\n0.495380 0.849316 0.653108 O\n0.653108 0.495380 0.849316 O\n0.849316 0.653108 0.495380 O\n0.653108 0.849316 0.495380 O\n0.495380 0.653108 0.849316 O\n0.849316 0.495380 0.653108 O\n0.504620 0.150684 0.346892 O\n0.346892 0.504620 0.150684 O\n0.150684 0.346892 0.504620 O\n0.346892 0.150684 0.504620 O\n0.504620 0.346892 0.150684 O\n0.150684 0.504620 0.346892 O\n0.643059 0.643059 0.483024 O\n0.483024 0.643059 0.643059 O\n0.643059 0.483024 0.643059 O\n0.356941 0.356941 0.516976 O\n0.516976 0.356941 0.356941 O\n0.356941 0.516976 0.356941 O\n0.459029 0.789679 0.459029 O\n0.459029 0.459029 0.789679 O\n0.789679 0.459029 0.459029 O\n0.540971 0.210321 0.540971 O\n0.540971 0.540971 0.210321 O\n0.210321 0.540971 0.540971 O\n0.654184 0.804982 0.804982 O\n0.804982 0.654184 0.804982 O\n0.804982 0.804982 0.654184 O\n0.345816 0.195018 0.195018 O\n0.195018 0.345816 0.195018 O\n0.195018 0.195018 0.345816 O\n0.673968 0.673968 0.673968 O\n0.326032 0.326032 0.326032 O\n",
"nsites": 172,
"nelements": 6,
"elements": [
"Mo",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mo-N-O-P",
"density": 3.137807447158399,
"density_atomic": 0.08289107513637427,
"volume": 2075.012294351614,
"volume_molar": 7.26512564843952,
"formula_full": "Mo24 P2 H48 C12 N6 O80",
"formula_reduced": "Mo12PH24C6N3O40",
"formula_anonymous": "AB3C6D12E24F40",
"energy": -1225.3877530999998,
"energy_per_atom": -7.124347401744185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1091.4137531,
"band_gap": 2.341,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045644,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.343000Z",
"spacegroup": 166
},
{
"id": "mp-1020025",
"created_at": "2022-09-04T14:40:05.438613Z",
"structure_string": "Li16 B48 O80\n1.0\n7.668869 0.000000 0.000000\n0.000000 8.386026 0.000000\n0.000000 0.000000 17.440297\nLi B O\n16 48 80\ndirect\n0.250000 0.700071 0.841611 Li\n0.250000 0.200071 0.658389 Li\n0.750000 0.299929 0.158389 Li\n0.750000 0.799929 0.341611 Li\n0.250000 0.773083 0.124671 Li\n0.250000 0.273083 0.375329 Li\n0.750000 0.226917 0.875329 Li\n0.750000 0.726917 0.624671 Li\n0.250000 0.964642 0.465681 Li\n0.250000 0.464642 0.034319 Li\n0.750000 0.035358 0.534319 Li\n0.750000 0.535358 0.965681 Li\n0.250000 0.104377 0.956629 Li\n0.250000 0.604377 0.543371 Li\n0.750000 0.895623 0.043371 Li\n0.750000 0.395623 0.456629 Li\n0.075433 0.570855 0.390364 B\n0.424567 0.070855 0.109636 B\n0.575433 0.429145 0.609636 B\n0.924567 0.929145 0.890364 B\n0.924567 0.429145 0.609636 B\n0.575433 0.929145 0.890364 B\n0.424567 0.570855 0.390364 B\n0.075433 0.070855 0.109636 B\n0.577936 0.604614 0.107445 B\n0.922064 0.104614 0.392555 B\n0.077936 0.395386 0.892555 B\n0.422064 0.895386 0.607445 B\n0.422064 0.395386 0.892555 B\n0.077936 0.895386 0.607445 B\n0.922064 0.604614 0.107445 B\n0.577936 0.104614 0.392555 B\n0.079311 0.621150 0.243924 B\n0.420689 0.121150 0.256076 B\n0.579311 0.378850 0.756076 B\n0.920689 0.878850 0.743924 B\n0.920689 0.378850 0.756076 B\n0.579311 0.878850 0.743924 B\n0.420689 0.621150 0.243924 B\n0.079311 0.121150 0.256076 B\n0.081798 0.761587 0.992175 B\n0.418202 0.261587 0.507825 B\n0.581798 0.238413 0.007825 B\n0.918202 0.738413 0.492175 B\n0.918202 0.238413 0.007825 B\n0.581798 0.738413 0.492175 B\n0.418202 0.761587 0.992175 B\n0.081798 0.261587 0.507825 B\n0.078642 0.868419 0.330917 B\n0.421358 0.368419 0.169083 B\n0.578642 0.131581 0.669083 B\n0.921358 0.631581 0.830917 B\n0.921358 0.131581 0.669083 B\n0.578642 0.631581 0.830917 B\n0.421358 0.868419 0.330917 B\n0.078642 0.368419 0.169083 B\n0.583341 0.876028 0.193618 B\n0.916659 0.376028 0.306382 B\n0.083341 0.123972 0.806382 B\n0.416659 0.623972 0.693618 B\n0.416659 0.123972 0.806382 B\n0.083341 0.623972 0.693618 B\n0.916659 0.876028 0.193618 B\n0.583341 0.376028 0.306382 B\n0.055028 0.564551 0.880296 O\n0.444972 0.064551 0.619704 O\n0.555028 0.435449 0.119704 O\n0.944972 0.935449 0.380296 O\n0.944972 0.435449 0.119704 O\n0.555028 0.935449 0.380296 O\n0.444972 0.564551 0.880296 O\n0.055028 0.064551 0.619704 O\n0.066480 0.657657 0.053037 O\n0.433520 0.157657 0.446963 O\n0.566480 0.342343 0.946963 O\n0.933520 0.842343 0.553037 O\n0.933520 0.342343 0.946963 O\n0.566480 0.842343 0.553037 O\n0.433520 0.657657 0.053037 O\n0.066480 0.157657 0.446963 O\n0.058090 0.660788 0.461517 O\n0.441910 0.160788 0.038483 O\n0.558090 0.339212 0.538483 O\n0.941910 0.839212 0.961517 O\n0.941910 0.339212 0.538483 O\n0.558090 0.839212 0.961517 O\n0.441910 0.660788 0.461517 O\n0.058090 0.160788 0.038483 O\n0.034534 0.692622 0.320402 O\n0.465466 0.192622 0.179598 O\n0.534534 0.307378 0.679598 O\n0.965466 0.807378 0.820402 O\n0.965466 0.307378 0.679598 O\n0.534534 0.807378 0.820402 O\n0.465466 0.692622 0.320402 O\n0.034534 0.192622 0.179598 O\n0.542509 0.692990 0.185055 O\n0.957491 0.192990 0.314945 O\n0.042509 0.307010 0.814945 O\n0.457491 0.807010 0.685055 O\n0.457491 0.307010 0.814945 O\n0.042509 0.807010 0.685055 O\n0.957491 0.692990 0.185055 O\n0.542509 0.192990 0.314945 O\n0.052731 0.943595 0.251158 O\n0.447269 0.443595 0.248842 O\n0.552731 0.056405 0.748842 O\n0.947269 0.556405 0.751158 O\n0.947269 0.056405 0.748842 O\n0.552731 0.556405 0.751158 O\n0.447269 0.943595 0.251158 O\n0.052731 0.443595 0.248842 O\n0.555816 0.949390 0.120611 O\n0.944184 0.449390 0.379389 O\n0.055816 0.050610 0.879389 O\n0.444184 0.550610 0.620611 O\n0.444184 0.050610 0.879389 O\n0.055816 0.550610 0.620611 O\n0.944184 0.949390 0.120611 O\n0.555816 0.449390 0.379389 O\n0.250000 0.506183 0.383895 O\n0.250000 0.006183 0.116105 O\n0.750000 0.493817 0.616105 O\n0.750000 0.993817 0.883895 O\n0.250000 0.608065 0.728698 O\n0.250000 0.108065 0.771302 O\n0.750000 0.391935 0.271302 O\n0.750000 0.891935 0.228698 O\n0.250000 0.660972 0.219499 O\n0.250000 0.160972 0.280501 O\n0.750000 0.339028 0.780501 O\n0.750000 0.839028 0.719499 O\n0.250000 0.799746 0.965284 O\n0.250000 0.299746 0.534716 O\n0.750000 0.200254 0.034716 O\n0.750000 0.700254 0.465284 O\n0.250000 0.855285 0.576497 O\n0.250000 0.355285 0.923503 O\n0.750000 0.144715 0.423503 O\n0.750000 0.644715 0.076497 O\n0.250000 0.891294 0.360670 O\n0.250000 0.391294 0.139330 O\n0.750000 0.108706 0.639330 O\n0.750000 0.608706 0.860670 O\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Li",
"B",
"O"
],
"chemical_system": "B-Li-O",
"density": 2.8276555959649774,
"density_atomic": 0.12838701211373557,
"volume": 1121.6087798073622,
"volume_molar": 4.690615242813737,
"formula_full": "Li16 B48 O80",
"formula_reduced": "LiB3O5",
"formula_anonymous": "AB3C5",
"energy": -1146.73862399,
"energy_per_atom": -7.963462666597222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1091.77862399,
"band_gap": 5.8696,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.457000Z",
"spacegroup": 62
},
{
"id": "mp-1099877",
"created_at": "2022-09-04T14:48:17.641593Z",
"structure_string": "Sr16 Ca16 Ti16 Mn16 O80\n1.0\n-0.000669 -0.012935 11.124294\n11.352260 -0.001329 -0.000617\n-5.677668 15.601305 -5.579580\nSr Ca Ti Mn O\n16 16 16 16 80\ndirect\n0.307577 0.563352 0.614990 Sr\n0.806238 0.062247 0.611859 Sr\n0.808603 0.563360 0.614812 Sr\n0.191121 0.434400 0.382841 Sr\n0.194830 0.438750 0.889690 Sr\n0.691328 0.434189 0.382590 Sr\n0.691524 0.932696 0.382695 Sr\n0.696031 0.936669 0.889519 Sr\n0.058684 0.298133 0.613038 Sr\n0.058722 0.801880 0.614012 Sr\n0.557681 0.300001 0.614043 Sr\n0.557393 0.800075 0.613136 Sr\n0.441126 0.198322 0.382714 Sr\n0.444329 0.199761 0.886643 Sr\n0.941763 0.198287 0.382684 Sr\n0.943738 0.200744 0.888319 Sr\n0.301834 0.068395 0.110535 Ca\n0.302994 0.065043 0.608824 Ca\n0.300805 0.568374 0.113997 Ca\n0.800267 0.067835 0.110196 Ca\n0.801834 0.568668 0.114042 Ca\n0.191372 0.929450 0.385609 Ca\n0.193824 0.934422 0.892493 Ca\n0.692982 0.436087 0.892808 Ca\n0.050892 0.292420 0.110675 Ca\n0.051653 0.794408 0.112812 Ca\n0.550107 0.291961 0.109342 Ca\n0.550626 0.793548 0.110140 Ca\n0.437655 0.705452 0.385604 Ca\n0.440652 0.707357 0.891371 Ca\n0.939543 0.704777 0.385941 Ca\n0.942986 0.707048 0.892818 Ca\n0.003829 0.000600 0.004399 Ti\n0.001972 0.997602 0.497916 Ti\n0.999890 0.502590 0.002840 Ti\n0.997987 0.500142 0.497568 Ti\n0.500722 0.000415 0.003034 Ti\n0.496892 0.998330 0.498052 Ti\n0.502327 0.502653 0.002876 Ti\n0.498203 0.499601 0.497545 Ti\n0.251321 0.251356 0.003220 Ti\n0.248768 0.247341 0.497198 Ti\n0.251822 0.752077 0.003558 Ti\n0.249179 0.749897 0.498144 Ti\n0.751815 0.254327 0.004708 Ti\n0.748444 0.249554 0.498393 Ti\n0.751694 0.748892 0.002010 Ti\n0.748496 0.747417 0.496883 Ti\n0.106395 0.087652 0.245850 Mn\n0.117927 0.093614 0.753282 Mn\n0.105689 0.597349 0.246917 Mn\n0.112739 0.602255 0.754493 Mn\n0.605202 0.089081 0.243800 Mn\n0.608185 0.099659 0.750583 Mn\n0.605212 0.593683 0.245610 Mn\n0.613599 0.596079 0.755861 Mn\n0.355433 0.408251 0.245745 Mn\n0.366372 0.407508 0.753343 Mn\n0.352853 0.899570 0.246089 Mn\n0.359965 0.904138 0.751818 Mn\n0.855639 0.408458 0.246140 Mn\n0.860140 0.410411 0.755888 Mn\n0.859453 0.899491 0.244499 Mn\n0.866918 0.902614 0.752595 Mn\n0.127905 0.117525 0.487084 O\n0.131284 0.120620 0.989650 O\n0.122590 0.623510 0.485462 O\n0.126435 0.626094 0.988298 O\n0.625512 0.122071 0.488877 O\n0.629361 0.125524 0.991149 O\n0.624231 0.621483 0.487445 O\n0.629270 0.620692 0.986641 O\n0.143194 0.380390 0.019551 O\n0.135470 0.375544 0.507931 O\n0.145165 0.882167 0.018432 O\n0.139389 0.878893 0.507293 O\n0.644750 0.383796 0.020005 O\n0.634832 0.376658 0.506527 O\n0.642719 0.878079 0.017058 O\n0.633974 0.873372 0.504872 O\n0.373028 0.113573 0.486571 O\n0.376962 0.113308 0.988782 O\n0.377085 0.619161 0.487587 O\n0.381466 0.619466 0.988108 O\n0.878615 0.117090 0.490894 O\n0.880513 0.116819 0.991062 O\n0.876941 0.617741 0.487767 O\n0.877943 0.614659 0.986782 O\n0.392757 0.388619 0.017397 O\n0.384638 0.380954 0.507608 O\n0.394397 0.887686 0.019401 O\n0.385491 0.883604 0.510143 O\n0.891765 0.388850 0.018413 O\n0.884233 0.381344 0.506705 O\n0.895633 0.886438 0.018755 O\n0.887659 0.879466 0.506399 O\n0.089118 0.095441 0.126779 O\n0.084949 0.079386 0.625097 O\n0.085045 0.598711 0.125602 O\n0.073411 0.584461 0.624578 O\n0.586586 0.096373 0.125127 O\n0.576179 0.082990 0.623376 O\n0.585483 0.598820 0.125481 O\n0.574167 0.581279 0.625927 O\n0.445503 0.414410 0.371839 O\n0.460825 0.411326 0.878010 O\n0.447149 0.908676 0.372244 O\n0.456898 0.908902 0.877606 O\n0.946943 0.414110 0.371684 O\n0.957141 0.411458 0.878631 O\n0.953721 0.909343 0.371933 O\n0.960061 0.907346 0.878566 O\n0.338443 0.281068 0.126382 O\n0.325849 0.285770 0.624912 O\n0.334160 0.776517 0.125648 O\n0.322136 0.787737 0.624483 O\n0.837787 0.281634 0.126813 O\n0.823776 0.295896 0.626483 O\n0.838115 0.775125 0.124233 O\n0.825102 0.790107 0.623592 O\n0.196844 0.207090 0.371866 O\n0.205317 0.216132 0.878318 O\n0.206521 0.713809 0.372511 O\n0.212943 0.722188 0.878794 O\n0.697124 0.203601 0.371942 O\n0.700066 0.220394 0.877804 O\n0.707023 0.704649 0.371691 O\n0.715652 0.716207 0.878090 O\n0.417056 0.067154 0.240046 O\n0.418297 0.071754 0.742261 O\n0.418542 0.583704 0.249388 O\n0.429808 0.584153 0.759965 O\n0.917691 0.069611 0.239374 O\n0.933006 0.070784 0.750405 O\n0.918627 0.583817 0.249667 O\n0.929217 0.583761 0.760679 O\n0.166337 0.421969 0.239854 O\n0.181449 0.432307 0.751641 O\n0.166259 0.914986 0.248744 O\n0.179193 0.923959 0.760512 O\n0.665686 0.418929 0.238976 O\n0.675665 0.424830 0.759805 O\n0.671102 0.917606 0.240090 O\n0.683031 0.933803 0.752252 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.189036981163529,
"density_atomic": 0.0731216426146319,
"volume": 1969.3211866001636,
"volume_molar": 8.235784296775286,
"formula_full": "Sr16 Ca16 Ti16 Mn16 O80",
"formula_reduced": "SrCaTiMnO5",
"formula_anonymous": "ABCDE5",
"energy": -1173.5817760999998,
"energy_per_atom": -8.149873445138887,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1091.9337761,
"band_gap": 0.8357999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.734043,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.166000Z",
"spacegroup": 1
},
{
"id": "mp-554807",
"created_at": "2022-09-04T14:43:21.206380Z",
"structure_string": "Er40 W8 O84\n1.0\n10.521088 0.000000 0.000000\n0.000000 10.603512 0.000000\n0.000000 0.000000 15.906639\nEr W O\n40 8 84\ndirect\n0.748359 0.626051 0.271877 Er\n0.486081 0.857883 0.242996 Er\n0.486081 0.642117 0.757004 Er\n0.478966 0.390376 0.910426 Er\n0.249987 0.342188 0.099474 Er\n0.250013 0.842188 0.400526 Er\n0.750013 0.657812 0.900526 Er\n0.478966 0.109624 0.089574 Er\n0.488794 0.364889 0.580509 Er\n0.521034 0.609624 0.089574 Er\n0.011206 0.864889 0.919491 Er\n0.521034 0.890376 0.910426 Er\n0.251641 0.126051 0.271877 Er\n0.251641 0.373949 0.728123 Er\n0.011206 0.635111 0.080509 Er\n0.513919 0.357883 0.242996 Er\n0.978966 0.109624 0.410426 Er\n0.750013 0.842188 0.099474 Er\n0.249987 0.157812 0.900526 Er\n0.511206 0.864889 0.580509 Er\n0.986081 0.857883 0.257004 Er\n0.749987 0.157812 0.599474 Er\n0.021034 0.890376 0.589574 Er\n0.511206 0.635111 0.419491 Er\n0.751641 0.373949 0.771877 Er\n0.978966 0.390376 0.589574 Er\n0.748359 0.873949 0.728123 Er\n0.988794 0.135111 0.080509 Er\n0.021034 0.609624 0.410426 Er\n0.749987 0.342188 0.400526 Er\n0.250013 0.657812 0.599474 Er\n0.513919 0.142117 0.757004 Er\n0.986081 0.642117 0.742996 Er\n0.013919 0.357883 0.257004 Er\n0.988794 0.364889 0.919491 Er\n0.248359 0.873949 0.771877 Er\n0.751641 0.126051 0.228123 Er\n0.488794 0.135111 0.419491 Er\n0.248359 0.626051 0.228123 Er\n0.013919 0.142117 0.742996 Er\n0.248404 0.123231 0.585959 W\n0.751596 0.876769 0.414041 W\n0.748404 0.376769 0.085959 W\n0.248404 0.376769 0.414041 W\n0.251596 0.623231 0.914041 W\n0.748404 0.123231 0.914041 W\n0.751596 0.623231 0.585959 W\n0.251596 0.876769 0.085959 W\n0.613273 0.250000 0.500000 O\n0.186533 0.016396 0.671815 O\n0.892937 0.489791 0.329055 O\n0.128786 0.785032 0.157779 O\n0.392937 0.489791 0.170945 O\n0.121833 0.728612 0.321151 O\n0.621833 0.771388 0.821151 O\n0.371127 0.749509 0.133518 O\n0.877214 0.554974 0.512193 O\n0.107063 0.510209 0.670945 O\n0.871127 0.749509 0.366482 O\n0.128873 0.250491 0.633518 O\n0.371127 0.750491 0.866482 O\n0.313467 0.516396 0.828185 O\n0.879312 0.479479 0.041884 O\n0.620688 0.979479 0.458116 O\n0.120340 0.285668 0.822416 O\n0.879660 0.785668 0.822416 O\n0.385350 0.992630 0.342063 O\n0.386727 0.750000 0.500000 O\n0.607063 0.989791 0.170945 O\n0.379312 0.479479 0.458116 O\n0.187937 0.750000 0.000000 O\n0.686533 0.016396 0.828185 O\n0.120688 0.979479 0.041884 O\n0.871214 0.214968 0.842221 O\n0.371214 0.214968 0.657779 O\n0.186533 0.483604 0.328185 O\n0.120340 0.214332 0.177584 O\n0.378167 0.271388 0.821151 O\n0.128786 0.714968 0.842221 O\n0.107063 0.989791 0.329055 O\n0.379312 0.020521 0.541884 O\n0.620688 0.520521 0.541884 O\n0.392937 0.010209 0.829055 O\n0.377214 0.554974 0.987807 O\n0.879660 0.714332 0.177584 O\n0.614650 0.007370 0.657937 O\n0.687937 0.750000 0.500000 O\n0.312063 0.250000 0.500000 O\n0.871214 0.285032 0.157779 O\n0.114650 0.007370 0.842063 O\n0.385350 0.507370 0.657937 O\n0.813467 0.516396 0.671815 O\n0.871127 0.750491 0.633518 O\n0.892937 0.010209 0.670945 O\n0.622786 0.445026 0.012193 O\n0.880761 0.250000 0.500000 O\n0.120688 0.520521 0.958116 O\n0.812063 0.250000 0.000000 O\n0.379660 0.785668 0.677584 O\n0.628873 0.250491 0.866482 O\n0.614650 0.492630 0.342063 O\n0.877214 0.945026 0.487807 O\n0.128873 0.249509 0.366482 O\n0.114650 0.492630 0.157937 O\n0.121833 0.771388 0.678849 O\n0.686533 0.483604 0.171815 O\n0.620340 0.285668 0.677584 O\n0.813467 0.983604 0.328185 O\n0.886727 0.750000 0.000000 O\n0.378167 0.228612 0.178849 O\n0.371214 0.285032 0.342221 O\n0.885350 0.507370 0.842063 O\n0.879312 0.020521 0.958116 O\n0.122786 0.054974 0.512193 O\n0.377214 0.945026 0.012193 O\n0.885350 0.992630 0.157937 O\n0.621833 0.728612 0.178849 O\n0.878167 0.228612 0.321151 O\n0.622786 0.054974 0.987807 O\n0.607063 0.510209 0.829055 O\n0.113273 0.250000 0.000000 O\n0.619239 0.750000 0.000000 O\n0.620340 0.214332 0.322416 O\n0.379660 0.714332 0.322416 O\n0.878167 0.271388 0.678849 O\n0.122786 0.445026 0.487807 O\n0.119239 0.750000 0.500000 O\n0.313467 0.983604 0.171815 O\n0.380761 0.250000 0.000000 O\n0.628786 0.785032 0.342221 O\n0.628786 0.714968 0.657779 O\n0.628873 0.249509 0.133518 O\n",
"nsites": 132,
"nelements": 3,
"elements": [
"Er",
"W",
"O"
],
"chemical_system": "Er-O-W",
"density": 8.894340693745859,
"density_atomic": 0.07438495780129908,
"volume": 1774.5523275365051,
"volume_molar": 8.09591204728065,
"formula_full": "Er40 W8 O84",
"formula_reduced": "Er10W2O21",
"formula_anonymous": "A2B10C21",
"energy": -1185.70297271,
"energy_per_atom": -8.98259827810606,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1092.49097271,
"band_gap": 2.8822,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.890000Z",
"spacegroup": 60
},
{
"id": "mp-557981",
"created_at": "2022-09-04T14:44:02.462713Z",
"structure_string": "K24 Co24 P24 O96\n1.0\n0.000000 0.000000 -8.631930\n-9.222296 -15.973409 0.000000\n-9.222135 15.973316 0.000000\nK Co P O\n24 24 24 96\ndirect\n0.481831 0.520452 0.524233 K\n0.481833 0.475768 0.996220 K\n0.481834 0.003782 0.479548 K\n0.981831 0.479548 0.475767 K\n0.981833 0.524232 0.003780 K\n0.981834 0.996218 0.520452 K\n0.485853 0.137558 0.334301 K\n0.485855 0.665700 0.803253 K\n0.485850 0.196750 0.862446 K\n0.985853 0.862442 0.665699 K\n0.985855 0.334300 0.196747 K\n0.985850 0.803250 0.137554 K\n0.477760 0.848844 0.180362 K\n0.477749 0.819632 0.668479 K\n0.477755 0.331516 0.151154 K\n0.977760 0.151156 0.819638 K\n0.977749 0.180368 0.331521 K\n0.977755 0.668484 0.848846 K\n0.455828 0.333390 0.666698 K\n0.955828 0.666610 0.333302 K\n0.955130 0.333394 0.666699 K\n0.455130 0.666606 0.333301 K\n0.499668 0.000001 0.000002 K\n0.999668 -0.000001 0.999998 K\n0.297171 0.329276 0.330489 Co\n0.297171 0.669515 0.998789 Co\n0.297167 0.001212 0.670727 Co\n0.797171 0.670724 0.669511 Co\n0.797171 0.330485 0.001211 Co\n0.797167 0.998788 0.329273 Co\n0.162832 0.990999 0.163600 Co\n0.162821 0.836405 0.827407 Co\n0.162843 0.172601 0.008999 Co\n0.662832 0.009001 0.836400 Co\n0.662821 0.163595 0.172593 Co\n0.662843 0.827399 0.991001 Co\n0.172388 0.165884 0.513457 Co\n0.172399 0.486548 0.652427 Co\n0.172392 0.347575 0.834120 Co\n0.672388 0.834116 0.486543 Co\n0.672399 0.513452 0.347573 Co\n0.672392 0.652425 0.165880 Co\n0.170080 0.821951 0.323659 Co\n0.170077 0.676342 0.498293 Co\n0.170083 0.501704 0.178046 Co\n0.670080 0.178049 0.676341 Co\n0.670077 0.323658 0.501707 Co\n0.670083 0.498296 0.821954 Co\n0.275915 0.156608 0.166117 P\n0.275967 0.833872 0.990472 P\n0.275928 0.009536 0.843412 P\n0.775915 0.843392 0.833883 P\n0.775967 0.166128 0.009528 P\n0.775928 0.990464 0.156588 P\n0.285327 0.318669 0.494164 P\n0.285309 0.505833 0.824475 P\n0.285321 0.175525 0.681364 P\n0.785327 0.681331 0.505836 P\n0.785309 0.494167 0.175525 P\n0.785321 0.824475 0.318636 P\n0.193034 0.003321 0.338816 P\n0.193046 0.661167 0.664501 P\n0.193042 0.335493 0.996676 P\n0.693034 0.996679 0.661184 P\n0.693046 0.338833 0.335499 P\n0.693042 0.664507 0.003324 P\n0.285548 0.657409 0.163656 P\n0.285545 0.836336 0.493753 P\n0.285557 0.506247 0.342601 P\n0.785548 0.342591 0.836344 P\n0.785545 0.163664 0.506247 P\n0.785557 0.493753 0.657399 P\n0.442508 0.141958 0.188475 O\n0.442489 0.811507 0.953467 O\n0.442481 0.046528 0.858043 O\n0.942508 0.858042 0.811525 O\n0.942489 0.188493 0.046533 O\n0.942481 0.953472 0.141957 O\n0.159835 0.109689 0.192858 O\n0.159853 0.807123 0.916808 O\n0.159829 0.083160 0.890307 O\n0.659835 0.890311 0.807142 O\n0.659853 0.192877 0.083192 O\n0.659829 0.916840 0.109693 O\n0.219459 0.289236 0.404830 O\n0.219455 0.595165 0.884411 O\n0.219459 0.115594 0.710756 O\n0.719459 0.710764 0.595170 O\n0.719455 0.404835 0.115589 O\n0.719459 0.884406 0.289244 O\n0.264454 0.929479 0.052971 O\n0.264453 0.947023 0.876523 O\n0.264460 0.123493 0.070514 O\n0.764454 0.070521 0.947029 O\n0.764453 0.052977 0.123477 O\n0.764460 0.876507 0.929486 O\n0.284541 0.415953 0.546407 O\n0.284541 0.453573 0.869558 O\n0.284537 0.130456 0.584024 O\n0.784541 0.584047 0.453593 O\n0.784541 0.546427 0.130442 O\n0.784537 0.869544 0.415976 O\n0.452983 0.284699 0.486490 O\n0.452974 0.513508 0.798219 O\n0.452971 0.201789 0.715296 O\n0.952983 0.715301 0.513510 O\n0.952974 0.486492 0.201781 O\n0.952971 0.798211 0.284704 O\n0.233012 0.786269 0.038054 O\n0.233017 0.961939 0.748212 O\n0.233019 0.251782 0.213726 O\n0.733012 0.213731 0.961946 O\n0.733017 0.038061 0.251787 O\n0.733019 0.748218 0.786274 O\n0.183996 0.283524 0.539340 O\n0.184015 0.460659 0.744204 O\n0.184006 0.255810 0.716472 O\n0.683996 0.716476 0.460660 O\n0.684015 0.539341 0.255796 O\n0.684006 0.744190 0.283528 O\n0.264572 0.973298 0.250419 O\n0.264565 0.749619 0.722872 O\n0.264576 0.277123 0.026700 O\n0.764572 0.026702 0.749581 O\n0.764565 0.250381 0.277128 O\n0.764576 0.722877 0.973300 O\n0.266839 0.088948 0.402727 O\n0.266845 0.597305 0.686232 O\n0.266845 0.313775 0.911048 O\n0.766839 0.911052 0.597273 O\n0.766845 0.402695 0.313768 O\n0.766845 0.686225 0.088952 O\n0.017786 0.015531 0.335770 O\n0.017788 0.664238 0.679767 O\n0.017785 0.320239 0.984465 O\n0.517786 0.984469 0.664230 O\n0.517788 0.335762 0.320233 O\n0.517785 0.679761 0.015535 O\n0.231782 0.939652 0.368222 O\n0.231782 0.631779 0.571432 O\n0.231782 0.428570 0.060343 O\n0.731782 0.060348 0.631778 O\n0.731781 0.368221 0.428568 O\n0.731782 0.571430 0.939657 O\n0.213732 0.635032 0.077271 O\n0.213736 0.922728 0.557759 O\n0.213723 0.442240 0.364963 O\n0.713732 0.364968 0.922729 O\n0.713736 0.077272 0.442241 O\n0.713723 0.557760 0.635037 O\n0.291754 0.754375 0.220886 O\n0.291752 0.779117 0.533485 O\n0.291748 0.466509 0.245617 O\n0.791754 0.245625 0.779114 O\n0.791752 0.220883 0.466515 O\n0.791748 0.533491 0.754383 O\n0.450897 0.619671 0.151636 O\n0.450908 0.848363 0.468029 O\n0.450871 0.531966 0.380326 O\n0.950897 0.380329 0.848364 O\n0.950908 0.151637 0.531971 O\n0.950871 0.468034 0.619674 O\n0.182966 0.620226 0.206618 O\n0.182965 0.793380 0.413606 O\n0.182948 0.586395 0.379770 O\n0.682966 0.379774 0.793382 O\n0.682965 0.206620 0.586394 O\n0.682948 0.413605 0.620230 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"K",
"Co",
"P",
"O"
],
"chemical_system": "Co-K-O-P",
"density": 3.0245067462041306,
"density_atomic": 0.06606018144619315,
"volume": 2543.1356124390622,
"volume_molar": 9.116143232069549,
"formula_full": "K24 Co24 P24 O96",
"formula_reduced": "KCoPO4",
"formula_anonymous": "ABCD4",
"energy": -1197.7587238,
"energy_per_atom": -7.129516213095239,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1092.4947238,
"band_gap": 0.4605000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0000082,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.461000Z",
"spacegroup": 173
},
{
"id": "mp-1204426",
"created_at": "2022-09-04T14:39:16.005905Z",
"structure_string": "Eu32 C16 N32 F40\n1.0\n16.163687 0.000000 0.000000\n0.000000 16.163687 0.000000\n0.000000 0.000000 6.538396\nEu C N F\n32 16 32 40\ndirect\n0.662896 0.087870 0.508153 Eu\n0.162896 0.412130 0.991847 Eu\n0.337104 0.912130 0.508153 Eu\n0.837104 0.587870 0.991847 Eu\n0.912130 0.662896 0.491847 Eu\n0.587870 0.162896 0.008153 Eu\n0.087870 0.337104 0.491847 Eu\n0.412130 0.837104 0.008153 Eu\n0.580701 0.831286 0.511214 Eu\n0.080701 0.668714 0.988786 Eu\n0.419299 0.168714 0.511214 Eu\n0.919299 0.331286 0.988786 Eu\n0.168714 0.580701 0.488786 Eu\n0.331286 0.080701 0.011214 Eu\n0.831286 0.419299 0.488786 Eu\n0.668714 0.919299 0.011214 Eu\n0.831609 0.079744 0.007609 Eu\n0.331609 0.420256 0.492391 Eu\n0.168391 0.920256 0.007609 Eu\n0.668391 0.579744 0.492391 Eu\n0.920256 0.831609 0.992391 Eu\n0.579744 0.331609 0.507609 Eu\n0.079744 0.168391 0.992391 Eu\n0.420256 0.668391 0.507609 Eu\n0.923353 0.175954 0.486804 Eu\n0.423353 0.324046 0.013196 Eu\n0.076647 0.824046 0.486804 Eu\n0.576647 0.675954 0.013196 Eu\n0.824046 0.923353 0.513196 Eu\n0.675954 0.423353 0.986804 Eu\n0.175954 0.076647 0.513196 Eu\n0.324046 0.576647 0.986804 Eu\n0.500000 0.000000 0.792020 C\n0.000000 0.500000 0.707980 C\n0.000000 0.500000 0.207980 C\n0.500000 0.000000 0.292020 C\n0.747497 0.250473 0.776792 C\n0.247497 0.249527 0.723208 C\n0.252503 0.749527 0.776792 C\n0.752503 0.750473 0.723208 C\n0.749527 0.747497 0.223208 C\n0.750473 0.247497 0.276792 C\n0.250473 0.252503 0.223208 C\n0.249527 0.752503 0.276792 C\n0.000000 0.000000 0.236789 C\n0.500000 0.500000 0.263211 C\n0.000000 0.000000 0.763211 C\n0.500000 0.500000 0.736789 C\n0.825483 0.262195 0.259931 N\n0.325483 0.237805 0.240069 N\n0.174517 0.737805 0.259931 N\n0.674517 0.762195 0.240069 N\n0.737805 0.825483 0.740069 N\n0.762195 0.325483 0.759931 N\n0.262195 0.174517 0.740069 N\n0.237805 0.674517 0.759931 N\n0.988040 0.075600 0.234168 N\n0.488040 0.424400 0.265832 N\n0.011960 0.924400 0.234168 N\n0.511960 0.575600 0.265832 N\n0.924400 0.988040 0.765832 N\n0.575600 0.488040 0.734168 N\n0.075600 0.011960 0.765832 N\n0.424400 0.511960 0.734168 N\n0.574679 0.016846 0.793699 N\n0.074679 0.483154 0.706301 N\n0.425321 0.983154 0.793699 N\n0.925321 0.516846 0.706301 N\n0.983154 0.574679 0.206301 N\n0.516846 0.074679 0.293699 N\n0.016846 0.425321 0.206301 N\n0.483154 0.925321 0.293699 N\n0.732662 0.176009 0.796512 N\n0.232662 0.323991 0.703488 N\n0.267338 0.823991 0.796512 N\n0.767338 0.676009 0.703488 N\n0.823991 0.732662 0.203488 N\n0.676009 0.232662 0.296512 N\n0.176009 0.267338 0.203488 N\n0.323991 0.767338 0.296512 N\n0.000788 0.251368 0.238528 F\n0.500788 0.248632 0.261472 F\n0.999212 0.748632 0.238528 F\n0.499212 0.751368 0.261472 F\n0.748632 0.000788 0.761472 F\n0.751368 0.500788 0.738528 F\n0.251368 0.999212 0.761472 F\n0.248632 0.499212 0.738528 F\n0.928816 0.182823 0.865406 F\n0.428816 0.317177 0.634594 F\n0.071184 0.817177 0.865406 F\n0.571184 0.682823 0.634594 F\n0.817177 0.928816 0.134594 F\n0.682823 0.428816 0.365406 F\n0.182823 0.071184 0.134594 F\n0.317177 0.571184 0.365406 F\n0.562247 0.189164 0.631132 F\n0.062247 0.310836 0.868868 F\n0.437753 0.810836 0.631132 F\n0.937753 0.689164 0.868868 F\n0.810836 0.562247 0.368868 F\n0.689164 0.062247 0.131132 F\n0.189164 0.437753 0.368868 F\n0.310836 0.937753 0.131132 F\n0.673431 0.938587 0.397102 F\n0.173431 0.561413 0.102898 F\n0.326569 0.061413 0.397102 F\n0.826569 0.438587 0.102898 F\n0.061413 0.673431 0.602898 F\n0.438587 0.173431 0.897102 F\n0.938587 0.326569 0.602898 F\n0.561413 0.826569 0.897102 F\n0.815583 0.075162 0.402410 F\n0.315583 0.424838 0.097590 F\n0.184417 0.924838 0.402410 F\n0.684417 0.575162 0.097590 F\n0.924838 0.815583 0.597590 F\n0.575162 0.315583 0.902410 F\n0.075162 0.184417 0.597590 F\n0.424838 0.684417 0.902410 F\n",
"nsites": 120,
"nelements": 4,
"elements": [
"Eu",
"C",
"N",
"F"
],
"chemical_system": "C-Eu-F-N",
"density": 6.088232010852657,
"density_atomic": 0.07024722321859372,
"volume": 1708.2525757151527,
"volume_molar": 8.572781220491008,
"formula_full": "Eu32 C16 N32 F40",
"formula_reduced": "Eu4C2N4F5",
"formula_anonymous": "A2B4C4D5",
"energy": -1122.82536692,
"energy_per_atom": -9.356878057666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1092.79336692,
"band_gap": 0.1623999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 216.2979599,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.630000Z",
"spacegroup": 114
},
{
"id": "mp-1076493",
"created_at": "2022-09-04T14:43:11.561244Z",
"structure_string": "Ba4 Sr28 Ti20 Mn12 O80\n1.0\n0.025808 0.016347 11.273399\n11.450469 -0.014105 0.026177\n-5.757473 16.142822 -5.627821\nBa Sr Ti Mn O\n4 28 20 12 80\ndirect\n0.308259 0.062273 0.115877 Ba\n0.314884 0.560822 0.116968 Ba\n0.810427 0.066892 0.117087 Ba\n0.058136 0.801452 0.112705 Ba\n0.306862 0.061803 0.610105 Sr\n0.313025 0.559026 0.611222 Sr\n0.807115 0.063846 0.607731 Sr\n0.805018 0.559524 0.107529 Sr\n0.803060 0.558162 0.611055 Sr\n0.200833 0.440262 0.393446 Sr\n0.198272 0.437574 0.888844 Sr\n0.201479 0.934703 0.394644 Sr\n0.204172 0.938238 0.890025 Sr\n0.700096 0.437084 0.395781 Sr\n0.696395 0.442153 0.885979 Sr\n0.698465 0.938396 0.388005 Sr\n0.689888 0.934899 0.888694 Sr\n0.056028 0.296575 0.106532 Sr\n0.053620 0.294434 0.610278 Sr\n0.057754 0.806082 0.612281 Sr\n0.552276 0.293520 0.102945 Sr\n0.560944 0.296300 0.608777 Sr\n0.561390 0.799510 0.111571 Sr\n0.560383 0.798480 0.609889 Sr\n0.448312 0.204018 0.393333 Sr\n0.442042 0.194182 0.887316 Sr\n0.449622 0.699513 0.391083 Sr\n0.448984 0.705156 0.889768 Sr\n0.946867 0.208070 0.393134 Sr\n0.950593 0.198563 0.886643 Sr\n0.948291 0.703305 0.393295 Sr\n0.945393 0.697798 0.888374 Sr\n0.994844 0.990109 0.981794 Ti\n0.003270 0.999701 0.498442 Ti\n0.997095 0.490986 0.985782 Ti\n0.009671 0.508318 0.511112 Ti\n0.503086 0.998893 0.000894 Ti\n0.505649 0.998747 0.498771 Ti\n0.498346 0.491625 0.985050 Ti\n0.504149 0.499248 0.499786 Ti\n0.252376 0.248879 0.997758 Ti\n0.259082 0.252986 0.508432 Ti\n0.255529 0.749133 0.997681 Ti\n0.262374 0.754683 0.513869 Ti\n0.747696 0.247838 0.988643 Ti\n0.753063 0.247594 0.498226 Ti\n0.751027 0.748964 0.998394 Ti\n0.760120 0.753667 0.508558 Ti\n0.115468 0.094004 0.259802 Ti\n0.108619 0.582327 0.249892 Ti\n0.631245 0.583759 0.254438 Ti\n0.837981 0.421046 0.250564 Ti\n0.108964 0.094105 0.748708 Mn\n0.109594 0.592971 0.751527 Mn\n0.614193 0.100710 0.252146 Mn\n0.606576 0.091253 0.746439 Mn\n0.608369 0.593744 0.748628 Mn\n0.369392 0.396644 0.251940 Mn\n0.355874 0.408951 0.748331 Mn\n0.373182 0.906345 0.253588 Mn\n0.360427 0.908992 0.752405 Mn\n0.856885 0.404995 0.745244 Mn\n0.859814 0.893882 0.252003 Mn\n0.854203 0.909605 0.746407 Mn\n0.126056 0.123702 0.490149 O\n0.120247 0.121801 0.991387 O\n0.126075 0.621908 0.490120 O\n0.122573 0.618191 0.991397 O\n0.625818 0.121092 0.491278 O\n0.626987 0.128077 0.992493 O\n0.627117 0.622856 0.490700 O\n0.624265 0.619460 0.992243 O\n0.127394 0.377264 0.004861 O\n0.130501 0.377392 0.503325 O\n0.126180 0.878629 0.002322 O\n0.136092 0.873071 0.506294 O\n0.632509 0.379756 0.005894 O\n0.632427 0.377743 0.506954 O\n0.631387 0.874711 0.005681 O\n0.635080 0.873462 0.505644 O\n0.372343 0.120198 0.490689 O\n0.373782 0.121607 0.991374 O\n0.372784 0.621547 0.491003 O\n0.379762 0.618193 0.993283 O\n0.877479 0.118199 0.491766 O\n0.877245 0.123952 0.994841 O\n0.877433 0.621096 0.493038 O\n0.875326 0.615663 0.992013 O\n0.384564 0.378644 0.003279 O\n0.381840 0.379750 0.508492 O\n0.383006 0.876831 0.003753 O\n0.380787 0.875094 0.506825 O\n0.883269 0.380221 0.006996 O\n0.886750 0.384602 0.508013 O\n0.880859 0.881498 0.002446 O\n0.883230 0.878406 0.507677 O\n0.086783 0.111973 0.158373 O\n0.075104 0.077400 0.623344 O\n0.080044 0.590789 0.146018 O\n0.076187 0.584830 0.626080 O\n0.567996 0.080337 0.123396 O\n0.570377 0.077623 0.622119 O\n0.595380 0.600615 0.151611 O\n0.570065 0.582744 0.623972 O\n0.442280 0.418005 0.375986 O\n0.447167 0.414904 0.870411 O\n0.447788 0.913251 0.375309 O\n0.449198 0.922995 0.875127 O\n0.927079 0.414003 0.356204 O\n0.942954 0.416117 0.870750 O\n0.949297 0.913240 0.375125 O\n0.943490 0.918241 0.868766 O\n0.317894 0.304346 0.124200 O\n0.320304 0.295103 0.624729 O\n0.322560 0.803360 0.125828 O\n0.322666 0.792522 0.627696 O\n0.819037 0.319341 0.140682 O\n0.823078 0.294390 0.622870 O\n0.818478 0.794069 0.125256 O\n0.822437 0.791584 0.625223 O\n0.195742 0.212461 0.360917 O\n0.193452 0.205779 0.874093 O\n0.193766 0.702752 0.348829 O\n0.198168 0.702881 0.875910 O\n0.705372 0.208182 0.377188 O\n0.697135 0.206947 0.873265 O\n0.703256 0.704030 0.358115 O\n0.696708 0.701040 0.874628 O\n0.440981 0.074714 0.260340 O\n0.425524 0.074177 0.748166 O\n0.465851 0.555820 0.260015 O\n0.425766 0.575065 0.750294 O\n0.958140 0.058735 0.261430 O\n0.924262 0.074439 0.746654 O\n0.948806 0.558804 0.252876 O\n0.926610 0.574221 0.749315 O\n0.182700 0.439403 0.250393 O\n0.174321 0.423391 0.748713 O\n0.192771 0.953194 0.260087 O\n0.177582 0.926300 0.750797 O\n0.665860 0.410652 0.249490 O\n0.675664 0.424358 0.747101 O\n0.683420 0.933986 0.249927 O\n0.674286 0.924953 0.749987 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O-Sr-Ti",
"density": 4.700666499546752,
"density_atomic": 0.06910007152178947,
"volume": 2083.934167196805,
"volume_molar": 8.715100617661482,
"formula_full": "Ba4 Sr28 Ti20 Mn12 O80",
"formula_reduced": "BaSr7Ti5Mn3O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1168.7623090799998,
"energy_per_atom": -8.116404924166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1093.78630908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.8793446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.269000Z",
"spacegroup": 1
},
{
"id": "mp-1247597",
"created_at": "2022-09-04T14:43:10.765401Z",
"structure_string": "Sr4 Ca28 Mn28 Al4 O94\n1.0\n10.835134 -0.000179 -0.046223\n-0.000252 15.121174 -0.001011\n-0.045587 -0.000710 10.717304\nSr Ca Mn Al O\n4 28 28 4 94\ndirect\n0.014156 0.124631 0.500259 Sr\n0.485739 0.375889 0.002667 Sr\n0.239260 0.376757 0.249632 Sr\n0.261302 0.124828 0.251673 Sr\n0.019539 0.119890 0.991553 Ca\n0.023847 0.625483 0.494725 Ca\n0.023131 0.625427 0.996775 Ca\n0.524545 0.128611 0.497012 Ca\n0.525495 0.125420 0.995416 Ca\n0.522949 0.624761 0.495116 Ca\n0.521394 0.625117 0.997557 Ca\n0.477752 0.375051 0.504586 Ca\n0.476246 0.874008 0.002115 Ca\n0.479890 0.870174 0.506494 Ca\n0.974714 0.379305 0.001545 Ca\n0.978283 0.375466 0.503400 Ca\n0.977465 0.874578 0.005965 Ca\n0.974791 0.874837 0.503251 Ca\n0.227170 0.375726 0.745761 Ca\n0.227962 0.874952 0.246282 Ca\n0.228738 0.875008 0.748476 Ca\n0.729295 0.373235 0.245817 Ca\n0.728191 0.374623 0.745576 Ca\n0.731171 0.873428 0.245879 Ca\n0.727134 0.875586 0.744350 Ca\n0.271522 0.125060 0.751098 Ca\n0.273265 0.625767 0.253835 Ca\n0.272862 0.625618 0.754606 Ca\n0.767343 0.121684 0.254530 Ca\n0.772492 0.125060 0.755186 Ca\n0.772242 0.625055 0.254404 Ca\n0.772224 0.625166 0.754915 Ca\n0.001223 0.000839 0.249305 Mn\n0.997393 0.997354 0.753220 Mn\n0.999547 0.499445 0.249744 Mn\n0.999823 0.500626 0.749091 Mn\n0.498341 0.999561 0.747939 Mn\n0.502530 0.502434 0.250691 Mn\n0.500187 0.500616 0.747834 Mn\n0.250887 0.001334 0.001185 Mn\n0.248566 0.499478 0.998480 Mn\n0.249931 0.501408 0.502258 Mn\n0.751071 0.998439 0.996373 Mn\n0.745302 0.999125 0.498136 Mn\n0.751298 0.501768 0.000536 Mn\n0.750424 0.500182 0.500521 Mn\n0.249908 0.248436 0.500692 Mn\n0.249676 0.750101 0.000213 Mn\n0.250906 0.752273 0.499364 Mn\n0.754544 0.249033 0.001928 Mn\n0.747399 0.250571 0.502866 Mn\n0.749905 0.750337 0.999564 Mn\n0.750309 0.749517 0.500421 Mn\n0.001806 0.250146 0.754355 Mn\n0.000127 0.749927 0.249691 Mn\n-0.000008 0.750017 0.749959 Mn\n0.499667 0.246978 0.249479 Mn\n0.502828 0.248330 0.746762 Mn\n0.499920 0.753310 0.251280 Mn\n0.500161 0.749675 0.750589 Mn\n0.515393 0.997443 0.228791 Al\n0.230164 0.994075 0.515635 Al\n0.270262 0.245692 0.982206 Al\n0.982449 0.250323 0.269352 Al\n0.106728 0.268339 0.608506 O\n0.104106 0.770204 0.103085 O\n0.104460 0.771629 0.602875 O\n0.611923 0.264587 0.109738 O\n0.602727 0.268501 0.601057 O\n0.604572 0.772038 0.103982 O\n0.605328 0.769079 0.604760 O\n0.395847 0.233096 0.395963 O\n0.400842 0.228680 0.886452 O\n0.396439 0.730986 0.397408 O\n0.396024 0.730007 0.897015 O\n0.883121 0.233843 0.397038 O\n0.897500 0.231083 0.899167 O\n0.895584 0.729834 0.396771 O\n0.895817 0.728947 0.896673 O\n0.135681 0.237788 0.355943 O\n0.141294 0.232010 0.864431 O\n0.146536 0.730375 0.352918 O\n0.146383 0.729831 0.852789 O\n0.644345 0.229109 0.354689 O\n0.648028 0.230433 0.853391 O\n0.645974 0.730667 0.354010 O\n0.645440 0.729061 0.853780 O\n0.356167 0.262417 0.135671 O\n0.352957 0.267834 0.647422 O\n0.353858 0.770799 0.147230 O\n0.354720 0.771228 0.647137 O\n0.869872 0.270637 0.138631 O\n0.854974 0.270194 0.647758 O\n0.854111 0.770530 0.146309 O\n0.854568 0.771146 0.646797 O\n0.358085 0.487367 0.142172 O\n0.353374 0.481396 0.647859 O\n0.359877 0.981948 0.149057 O\n0.358446 0.980341 0.635410 O\n0.853859 0.479838 0.146365 O\n0.853935 0.479330 0.646885 O\n0.855383 0.980004 0.144995 O\n0.852710 0.980219 0.645929 O\n0.144164 0.011839 0.362152 O\n0.146444 0.018707 0.853608 O\n0.144270 0.521506 0.355454 O\n0.145629 0.520677 0.851873 O\n0.630406 0.020044 0.360019 O\n0.645671 0.020807 0.850743 O\n0.646049 0.521498 0.354789 O\n0.644676 0.520495 0.854507 O\n0.395564 0.020868 0.894976 O\n0.394691 0.519511 0.396063 O\n0.393404 0.519542 0.893741 O\n0.886920 0.017791 0.388832 O\n0.895089 0.017868 0.896688 O\n0.896220 0.518911 0.397155 O\n0.896418 0.519571 0.897559 O\n0.101685 0.482605 0.101789 O\n0.103378 0.480247 0.603938 O\n0.106046 0.981603 0.104873 O\n0.099957 0.978384 0.612822 O\n0.610315 0.484647 0.109200 O\n0.604158 0.481238 0.602191 O\n0.610727 0.978974 0.096995 O\n0.602304 0.978881 0.601711 O\n0.007502 0.372712 0.277056 O\n0.009567 0.375758 0.789195 O\n0.009065 0.874662 0.287999 O\n0.009655 0.873676 0.792596 O\n0.507505 0.374954 0.285177 O\n0.510749 0.374903 0.779095 O\n0.506809 0.880221 0.288332 O\n0.509976 0.874864 0.788805 O\n0.492317 0.119752 0.222627 O\n0.491235 0.124057 0.708100 O\n0.491333 0.627628 0.212903 O\n0.489672 0.625330 0.709847 O\n0.996712 0.130437 0.214543 O\n0.990186 0.124601 0.722634 O\n0.989014 0.624935 0.211240 O\n0.988931 0.625160 0.709661 O\n0.237012 0.128790 0.027758 O\n0.257358 0.118562 0.524501 O\n0.239443 0.625475 0.038173 O\n0.240863 0.626459 0.539762 O\n0.742521 0.124187 0.038690 O\n0.740867 0.124711 0.540380 O\n0.740695 0.626169 0.039350 O\n0.740810 0.625241 0.539855 O\n0.260113 0.375394 0.472478 O\n0.242225 0.369779 0.973616 O\n0.263288 0.878761 0.462662 O\n0.259992 0.875790 0.962266 O\n0.758222 0.375943 0.461772 O\n0.756217 0.375673 0.962114 O\n0.758221 0.874537 0.460402 O\n0.762073 0.874198 0.957778 O\n",
"nsites": 158,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O-Sr",
"density": 4.371763350075884,
"density_atomic": 0.08998282473720866,
"volume": 1755.890643146988,
"volume_molar": 6.692544691264614,
"formula_full": "Sr4 Ca28 Mn28 Al4 O94",
"formula_reduced": "Sr2Ca14Mn14Al2O47",
"formula_anonymous": "A2B2C14D14E47",
"energy": -1205.54534539,
"energy_per_atom": -7.630033831582279,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1094.26334539,
"band_gap": 0.1513,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 84.0100716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.430000Z",
"spacegroup": 1
},
{
"id": "mp-1213612",
"created_at": "2022-09-04T14:43:11.880969Z",
"structure_string": "Fe4 H72 C24 N24 O52\n1.0\n0.000000 7.099425 0.000000\n11.619005 0.000000 -7.932903\n-11.518182 0.000000 -12.519100\nFe H C N O\n4 72 24 24 52\ndirect\n0.183670 0.062354 0.822036 Fe\n0.816330 0.937646 0.177964 Fe\n0.683670 0.437646 0.677964 Fe\n0.316330 0.562354 0.322036 Fe\n0.200466 0.186983 0.967284 H\n0.799534 0.813017 0.032716 H\n0.700466 0.313017 0.532716 H\n0.299534 0.686983 0.467284 H\n0.364693 0.409564 0.766763 H\n0.635307 0.590436 0.233237 H\n0.864693 0.090436 0.733237 H\n0.135307 0.909564 0.266763 H\n0.511884 0.432272 0.392297 H\n0.488116 0.567728 0.607703 H\n0.011884 0.067728 0.107703 H\n0.988116 0.932272 0.892297 H\n0.171511 0.230288 0.603067 H\n0.828489 0.769712 0.396933 H\n0.671511 0.269712 0.896933 H\n0.328489 0.730288 0.103067 H\n0.608779 0.531566 0.430627 H\n0.391221 0.468434 0.569373 H\n0.108779 0.968434 0.069373 H\n0.891221 0.031566 0.930627 H\n0.712429 0.803715 0.787796 H\n0.287571 0.196285 0.212204 H\n0.212429 0.696285 0.712204 H\n0.787571 0.303715 0.287796 H\n0.475162 0.179692 0.794238 H\n0.524838 0.820308 0.205762 H\n0.975162 0.320308 0.705762 H\n0.024838 0.679692 0.294238 H\n0.365269 0.327076 0.694599 H\n0.634731 0.672924 0.305401 H\n0.865269 0.172924 0.805401 H\n0.134731 0.827076 0.194599 H\n0.251568 0.868618 0.536731 H\n0.748432 0.131382 0.463269 H\n0.751568 0.631382 0.963269 H\n0.248432 0.368618 0.036731 H\n0.698609 0.160511 0.996551 H\n0.301391 0.839489 0.003449 H\n0.198609 0.339489 0.503449 H\n0.801391 0.660511 0.496551 H\n0.188679 0.196167 0.686821 H\n0.811321 0.803833 0.313179 H\n0.688679 0.303833 0.813179 H\n0.311321 0.696167 0.186821 H\n0.718049 0.783095 0.644740 H\n0.281951 0.216905 0.355260 H\n0.218049 0.716905 0.855260 H\n0.781951 0.283095 0.144740 H\n0.226957 0.038332 0.526586 H\n0.773043 0.961668 0.473414 H\n0.726957 0.461668 0.973414 H\n0.273043 0.538332 0.026586 H\n0.193939 0.254528 0.900853 H\n0.806061 0.745472 0.099147 H\n0.693939 0.245472 0.599147 H\n0.306061 0.754528 0.400853 H\n0.513143 0.970340 0.837154 H\n0.486857 0.029660 0.162846 H\n0.013143 0.529660 0.662846 H\n0.986857 0.470340 0.337154 H\n0.831775 0.566795 0.535855 H\n0.168225 0.433205 0.464145 H\n0.331775 0.933205 0.964145 H\n0.668225 0.066795 0.035855 H\n0.480595 0.095441 0.723084 H\n0.519405 0.904559 0.276916 H\n0.980595 0.404559 0.776916 H\n0.019405 0.595441 0.223084 H\n0.512994 0.043987 0.916190 H\n0.487006 0.956013 0.083810 H\n0.012994 0.456013 0.583810 H\n0.987006 0.543987 0.416190 H\n0.259553 0.640127 0.949638 C\n0.740447 0.359873 0.050362 C\n0.759553 0.859873 0.550362 C\n0.240447 0.140127 0.449638 C\n0.213457 0.468064 0.911362 C\n0.786543 0.531936 0.088638 C\n0.713457 0.031936 0.588638 C\n0.286543 0.968064 0.411362 C\n0.247482 0.768393 0.615693 C\n0.752518 0.231607 0.384307 C\n0.747482 0.731607 0.884307 C\n0.252518 0.268393 0.115693 C\n0.201903 0.941576 0.651049 C\n0.798097 0.058424 0.348951 C\n0.701903 0.558424 0.848951 C\n0.298097 0.441576 0.151049 C\n0.191885 0.843501 0.752209 C\n0.808115 0.156499 0.247791 C\n0.691885 0.656499 0.747791 C\n0.308115 0.343501 0.252209 C\n0.687287 0.930283 0.686059 C\n0.312713 0.069717 0.313941 C\n0.187287 0.569717 0.813941 C\n0.812713 0.430283 0.186059 C\n0.220980 0.764061 0.694632 N\n0.779020 0.235938 0.305368 N\n0.720980 0.735939 0.805368 N\n0.279020 0.264062 0.194632 N\n0.182436 0.480168 0.834523 N\n0.817564 0.519832 0.165477 N\n0.682436 0.019832 0.665477 N\n0.317564 0.980168 0.334523 N\n0.184966 0.932653 0.729512 N\n0.815034 0.067347 0.270488 N\n0.684966 0.567347 0.770488 N\n0.315034 0.432653 0.229512 N\n0.235603 0.859456 0.595902 N\n0.764397 0.140544 0.404098 N\n0.735603 0.640544 0.904098 N\n0.264397 0.359456 0.095902 N\n0.227575 0.648122 0.871508 N\n0.772425 0.351878 0.128492 N\n0.727575 0.851878 0.628492 N\n0.272425 0.148122 0.371508 N\n0.250265 0.548574 0.967664 N\n0.749735 0.451426 0.032336 N\n0.750265 0.951426 0.532336 N\n0.249735 0.048574 0.467664 N\n0.392005 0.134725 0.759225 O\n0.607995 0.865275 0.240775 O\n0.892005 0.365275 0.740775 O\n0.107995 0.634725 0.259225 O\n0.498260 0.501996 0.401003 O\n0.501740 0.498004 0.598997 O\n0.998260 0.998004 0.098997 O\n0.001740 0.001996 0.901003 O\n0.168499 0.253392 0.660861 O\n0.831501 0.746608 0.339139 O\n0.668499 0.246608 0.839139 O\n0.331501 0.753392 0.160861 O\n0.191231 0.186829 0.908943 O\n0.808769 0.813171 0.091057 O\n0.691231 0.313171 0.591057 O\n0.308769 0.686829 0.408943 O\n0.657395 0.914122 0.755897 O\n0.342605 0.085878 0.244103 O\n0.157395 0.585878 0.744103 O\n0.842605 0.414122 0.255897 O\n0.689200 0.089772 0.984314 O\n0.310800 0.910228 0.015686 O\n0.189200 0.410228 0.515686 O\n0.810800 0.589772 0.484314 O\n0.450635 0.371854 0.728525 O\n0.549365 0.628146 0.271475 O\n0.950635 0.128146 0.771475 O\n0.049365 0.871854 0.228525 O\n0.279064 0.695273 0.567018 O\n0.720936 0.304727 0.432982 O\n0.779064 0.804727 0.932982 O\n0.220936 0.195273 0.067018 O\n0.189662 0.020691 0.625706 O\n0.810338 0.979309 0.374294 O\n0.689662 0.479309 0.874294 O\n0.310338 0.520691 0.125706 O\n0.210387 0.387374 0.934515 O\n0.789613 0.612626 0.065485 O\n0.710387 0.112626 0.565485 O\n0.289613 0.887374 0.434515 O\n0.173141 0.829521 0.822957 O\n0.826859 0.170479 0.177043 O\n0.673141 0.670479 0.677043 O\n0.326859 0.329521 0.322957 O\n0.295087 0.711256 0.000074 O\n0.704913 0.288744 0.999926 O\n0.795087 0.788744 0.499926 O\n0.204913 0.211256 0.500074 O\n0.428562 0.001105 0.879844 O\n0.571438 0.998895 0.120156 O\n0.928562 0.498895 0.620156 O\n0.071438 0.501105 0.379844 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O",
"density": 1.7306260780759362,
"density_atomic": 0.10467643306430323,
"volume": 1681.3717744077348,
"volume_molar": 5.753100849644514,
"formula_full": "Fe4 H72 C24 N24 O52",
"formula_reduced": "FeH18C6N6O13",
"formula_anonymous": "AB6C6D13E18",
"energy": -1148.55037528,
"energy_per_atom": -6.5258544050000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1095.13837528,
"band_gap": 3.2897,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0021409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.373000Z",
"spacegroup": 14
},
{
"id": "mp-1204768",
"created_at": "2022-09-04T14:45:09.620491Z",
"structure_string": "Li8 B48 H132 N28\n1.0\n8.699660 0.000000 -1.331811\n0.000000 15.399191 0.000000\n0.041098 0.000000 16.565425\nLi B H N\n8 48 132 28\ndirect\n0.686707 0.999387 0.814514 Li\n0.186707 0.500613 0.314514 Li\n0.313293 0.000613 0.185486 Li\n0.813293 0.499387 0.685486 Li\n0.672933 0.648921 0.057337 Li\n0.172933 0.851079 0.557337 Li\n0.327067 0.351079 0.942663 Li\n0.827067 0.148921 0.442663 Li\n0.152823 0.743503 0.824567 B\n0.652823 0.756497 0.324567 B\n0.847177 0.256497 0.175433 B\n0.347177 0.243503 0.675433 B\n0.328967 0.685549 0.848358 B\n0.828967 0.814451 0.348358 B\n0.671033 0.314451 0.151642 B\n0.171033 0.185549 0.651642 B\n0.329620 0.800967 0.845164 B\n0.829620 0.699033 0.345164 B\n0.670380 0.199033 0.154836 B\n0.170380 0.300967 0.654836 B\n0.165677 0.839135 0.885775 B\n0.665677 0.660865 0.385775 B\n0.834323 0.160865 0.114225 B\n0.334323 0.339135 0.614225 B\n0.063408 0.746954 0.914147 B\n0.563408 0.753046 0.414147 B\n0.936592 0.253046 0.085853 B\n0.436592 0.246954 0.585853 B\n0.164239 0.652201 0.891035 B\n0.664239 0.847799 0.391035 B\n0.835761 0.347799 0.108965 B\n0.335761 0.152201 0.608965 B\n0.450543 0.745342 0.924237 B\n0.950543 0.754658 0.424237 B\n0.549457 0.254658 0.075763 B\n0.049457 0.245342 0.575763 B\n0.349691 0.840068 0.947408 B\n0.849691 0.659932 0.447408 B\n0.650309 0.159932 0.052592 B\n0.150309 0.340068 0.552592 B\n0.184900 0.806605 0.989952 B\n0.684900 0.693395 0.489952 B\n0.815100 0.193395 0.010048 B\n0.315100 0.306605 0.510048 B\n0.184218 0.691117 0.993241 B\n0.684218 0.808883 0.493241 B\n0.815782 0.308883 0.006759 B\n0.315782 0.191117 0.506759 B\n0.348255 0.653331 0.952628 B\n0.848255 0.846669 0.452628 B\n0.651745 0.346669 0.047372 B\n0.151745 0.153331 0.547372 B\n0.360950 0.748847 0.013785 B\n0.860950 0.751153 0.513785 B\n0.639050 0.251153 0.986215 B\n0.139050 0.248847 0.486215 B\n0.879903 0.923008 0.935650 H\n0.379903 0.576992 0.435650 H\n0.120097 0.076992 0.064350 H\n0.620097 0.423008 0.564350 H\n0.700150 0.911490 0.949472 H\n0.200150 0.588510 0.449472 H\n0.299850 0.088510 0.050528 H\n0.799850 0.411490 0.550528 H\n0.790012 0.003359 0.974507 H\n0.290012 0.496641 0.474507 H\n0.209988 0.996641 0.025493 H\n0.709988 0.503359 0.525493 H\n0.702549 0.884777 0.685900 H\n0.202549 0.615223 0.185900 H\n0.297451 0.115223 0.314100 H\n0.797451 0.384777 0.814100 H\n0.635389 0.841581 0.763622 H\n0.135389 0.658419 0.263622 H\n0.364611 0.158419 0.236378 H\n0.864611 0.341581 0.736378 H\n0.820124 0.857487 0.768440 H\n0.320124 0.642513 0.268440 H\n0.179876 0.142513 0.231560 H\n0.679876 0.357487 0.731560 H\n0.882308 0.113574 0.751830 H\n0.382308 0.386426 0.251830 H\n0.117692 0.886426 0.248170 H\n0.617692 0.613574 0.748170 H\n0.778209 0.158794 0.814336 H\n0.278209 0.341206 0.314336 H\n0.221791 0.841206 0.185664 H\n0.721791 0.658794 0.685664 H\n0.701672 0.138046 0.720306 H\n0.201672 0.361954 0.220306 H\n0.298328 0.861954 0.279694 H\n0.798328 0.638046 0.779694 H\n0.480081 0.091095 0.872376 H\n0.980081 0.408905 0.372376 H\n0.519919 0.908905 0.127624 H\n0.019919 0.591095 0.627624 H\n0.398872 0.996527 0.848766 H\n0.898872 0.503473 0.348766 H\n0.601128 0.003473 0.151234 H\n0.101128 0.496527 0.651234 H\n0.403874 0.071309 0.777677 H\n0.903874 0.428691 0.277677 H\n0.596126 0.928691 0.222323 H\n0.096126 0.571309 0.722323 H\n0.908380 0.757030 0.076048 H\n0.408380 0.742970 0.576048 H\n0.091620 0.242970 0.923952 H\n0.591620 0.257030 0.423952 H\n0.849046 0.743809 0.165397 H\n0.349046 0.756191 0.665397 H\n0.150954 0.256191 0.834603 H\n0.650954 0.243809 0.334603 H\n0.755821 0.808172 0.097176 H\n0.255821 0.691828 0.597176 H\n0.244179 0.191828 0.902824 H\n0.744179 0.308172 0.402824 H\n0.800058 0.510814 0.000692 H\n0.300058 0.989186 0.500692 H\n0.199942 0.489186 0.999308 H\n0.699942 0.010814 0.499308 H\n0.882662 0.597981 0.968543 H\n0.382662 0.902019 0.468543 H\n0.117338 0.402019 0.031457 H\n0.617338 0.097981 0.531457 H\n0.710925 0.568346 0.924911 H\n0.210925 0.931654 0.424911 H\n0.289075 0.431654 0.075089 H\n0.789075 0.068346 0.575089 H\n0.651850 0.511842 0.151000 H\n0.151850 0.988158 0.651000 H\n0.348150 0.488158 0.849000 H\n0.848150 0.011842 0.349000 H\n0.494602 0.569712 0.144231 H\n0.994602 0.930288 0.644231 H\n0.505398 0.430288 0.855769 H\n0.005398 0.069712 0.355769 H\n0.646259 0.599347 0.207996 H\n0.146259 0.900653 0.707996 H\n0.353741 0.400653 0.792004 H\n0.853741 0.099347 0.292004 H\n0.132152 0.651917 0.046016 H\n0.632152 0.848083 0.546016 H\n0.867848 0.348083 0.953984 H\n0.367848 0.151917 0.453984 H\n0.413535 0.587263 0.976443 H\n0.913535 0.912737 0.476443 H\n0.586465 0.412737 0.023557 H\n0.086465 0.087263 0.523557 H\n0.078675 0.741848 0.757400 H\n0.578675 0.758152 0.257400 H\n0.921325 0.258152 0.242600 H\n0.421325 0.241848 0.742600 H\n0.379980 0.642367 0.797784 H\n0.879980 0.857633 0.297784 H\n0.620020 0.357633 0.202216 H\n0.120020 0.142367 0.702216 H\n0.381293 0.840102 0.792347 H\n0.881293 0.659898 0.292347 H\n0.618707 0.159898 0.207653 H\n0.118707 0.340102 0.707653 H\n0.101047 0.905424 0.861959 H\n0.601047 0.594576 0.361959 H\n0.898953 0.094576 0.138041 H\n0.398953 0.405424 0.638041 H\n0.925731 0.747686 0.910487 H\n0.425731 0.752314 0.410487 H\n0.074269 0.252314 0.089513 H\n0.574269 0.247686 0.589513 H\n0.098158 0.585268 0.871178 H\n0.598158 0.914732 0.371178 H\n0.901842 0.414732 0.128822 H\n0.401842 0.085268 0.628822 H\n0.133122 0.849473 0.040222 H\n0.633122 0.650527 0.540222 H\n0.866878 0.150527 0.959778 H\n0.366878 0.349473 0.459778 H\n0.435094 0.750538 0.081062 H\n0.935094 0.749462 0.581062 H\n0.564906 0.249462 0.918938 H\n0.064906 0.250538 0.418938 H\n0.588321 0.744704 0.927912 H\n0.088321 0.755296 0.427912 H\n0.411679 0.255296 0.072088 H\n0.911679 0.244704 0.572088 H\n0.415881 0.906849 0.967614 H\n0.915881 0.593151 0.467614 H\n0.584119 0.093151 0.032386 H\n0.084119 0.406849 0.532386 H\n0.776948 0.954817 0.931839 N\n0.276948 0.545183 0.431839 N\n0.223052 0.045183 0.068161 N\n0.723052 0.454817 0.568161 N\n0.715009 0.884685 0.748214 N\n0.215009 0.615315 0.248214 N\n0.284991 0.115315 0.251786 N\n0.784991 0.384685 0.751786 N\n0.775204 0.113613 0.768724 N\n0.275204 0.386387 0.268724 N\n0.224796 0.886387 0.231276 N\n0.724796 0.613613 0.731276 N\n0.465635 0.043788 0.828472 N\n0.965635 0.456212 0.328472 N\n0.534365 0.956212 0.171528 N\n0.034365 0.543788 0.671528 N\n0.812611 0.750377 0.103982 N\n0.312611 0.749623 0.603982 N\n0.187389 0.249623 0.896018 N\n0.687389 0.250377 0.396018 N\n0.780090 0.572933 0.980006 N\n0.280090 0.927067 0.480006 N\n0.219910 0.427067 0.019994 N\n0.719910 0.072933 0.519994 N\n0.611636 0.574133 0.150943 N\n0.111636 0.925867 0.650943 N\n0.388364 0.425867 0.849057 N\n0.888364 0.074133 0.349057 N\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Li",
"B",
"H",
"N"
],
"chemical_system": "B-H-Li-N",
"density": 0.8225311491921048,
"density_atomic": 0.09729400208905281,
"volume": 2220.0751882145423,
"volume_molar": 6.18963207463494,
"formula_full": "Li8 B48 H132 N28",
"formula_reduced": "Li2B12H33N7",
"formula_anonymous": "A2B7C12D33",
"energy": -1105.54788319,
"energy_per_atom": -5.118277236990741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1095.43988319,
"band_gap": 4.5949,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.350000Z",
"spacegroup": 14
},
{
"id": "mp-1076459",
"created_at": "2022-09-04T14:41:21.321905Z",
"structure_string": "La28 Sm4 Cr4 Fe28 O80\n1.0\n0.002800 -0.002818 11.080286\n11.753929 -0.002801 0.003925\n-5.882006 15.924573 -5.546061\nLa Sm Cr Fe O\n28 4 4 28 80\ndirect\n0.300091 0.065236 0.114542 La\n0.304907 0.063118 0.610684 La\n0.304906 0.563165 0.610842 La\n0.804881 0.064284 0.611282 La\n0.801915 0.566208 0.113048 La\n0.804838 0.563358 0.610947 La\n0.192998 0.435151 0.388081 La\n0.192049 0.435131 0.889353 La\n0.192047 0.936038 0.387029 La\n0.188837 0.936177 0.887196 La\n0.693023 0.436938 0.388081 La\n0.693468 0.935883 0.389073 La\n0.688906 0.933606 0.885184 La\n0.054840 0.298560 0.112392 La\n0.055217 0.298364 0.611666 La\n0.054611 0.797630 0.610733 La\n0.555447 0.296012 0.111878 La\n0.555422 0.298631 0.612827 La\n0.547259 0.799783 0.112575 La\n0.554901 0.797303 0.610311 La\n0.443986 0.202705 0.389082 La\n0.445003 0.203561 0.889854 La\n0.441342 0.700927 0.386353 La\n0.438131 0.700048 0.886657 La\n0.942142 0.201176 0.387422 La\n0.941474 0.204315 0.888354 La\n0.942768 0.701718 0.387787 La\n0.943795 0.701162 0.887246 La\n0.299611 0.566504 0.109895 Sm\n0.799928 0.066022 0.110735 Sm\n0.688462 0.435835 0.891436 Sm\n0.055901 0.794747 0.112809 Sm\n0.000566 0.998372 0.002000 Cr\n0.000065 0.501912 0.000725 Cr\n0.501730 0.999424 0.000409 Cr\n0.752818 0.751581 0.001020 Cr\n0.005023 0.999926 0.499713 Fe\n0.004980 0.499634 0.499767 Fe\n0.504624 0.999905 0.499557 Fe\n0.504197 0.500956 0.000811 Fe\n0.504658 0.499904 0.499503 Fe\n0.255009 0.251202 0.001885 Fe\n0.254747 0.249607 0.499744 Fe\n0.252866 0.750970 0.000793 Fe\n0.254879 0.749587 0.499416 Fe\n0.755015 0.248837 0.000225 Fe\n0.754844 0.250379 0.499990 Fe\n0.754448 0.749691 0.499247 Fe\n0.108783 0.101839 0.250089 Fe\n0.112753 0.104502 0.750703 Fe\n0.113999 0.604797 0.250378 Fe\n0.112015 0.601679 0.749744 Fe\n0.615505 0.102919 0.251610 Fe\n0.612297 0.106129 0.750602 Fe\n0.608387 0.602758 0.248291 Fe\n0.612435 0.600935 0.749895 Fe\n0.361229 0.398619 0.248645 Fe\n0.364923 0.395974 0.750498 Fe\n0.359359 0.895015 0.249224 Fe\n0.361491 0.896673 0.747943 Fe\n0.862003 0.394463 0.249005 Fe\n0.858847 0.396206 0.749556 Fe\n0.863285 0.898207 0.249020 Fe\n0.861438 0.896504 0.748059 Fe\n0.115237 0.116474 0.477214 O\n0.113322 0.116637 0.979384 O\n0.114985 0.616174 0.477003 O\n0.115655 0.617540 0.982468 O\n0.615007 0.117057 0.476994 O\n0.615015 0.114730 0.979709 O\n0.614282 0.617295 0.476581 O\n0.614323 0.618235 0.975400 O\n0.137538 0.388544 0.023798 O\n0.137790 0.383312 0.522918 O\n0.134732 0.883186 0.025127 O\n0.137728 0.883477 0.522511 O\n0.634240 0.380508 0.018644 O\n0.637039 0.383875 0.522460 O\n0.639622 0.886085 0.026166 O\n0.637840 0.884219 0.521816 O\n0.365244 0.110281 0.477588 O\n0.365408 0.109544 0.978541 O\n0.364855 0.609652 0.476163 O\n0.364964 0.612143 0.980611 O\n0.865487 0.110771 0.477422 O\n0.863364 0.107348 0.980454 O\n0.865249 0.610186 0.476913 O\n0.859142 0.607200 0.974407 O\n0.385814 0.392383 0.025324 O\n0.387521 0.388337 0.521990 O\n0.384894 0.891180 0.021400 O\n0.388286 0.888665 0.522596 O\n0.882579 0.391163 0.018859 O\n0.888069 0.389199 0.522690 O\n0.890169 0.892102 0.030561 O\n0.887106 0.888384 0.521297 O\n0.105847 0.125467 0.146810 O\n0.090430 0.114945 0.639853 O\n0.113973 0.623801 0.146357 O\n0.090956 0.614710 0.639913 O\n0.613705 0.121427 0.146913 O\n0.591437 0.115277 0.639480 O\n0.594784 0.616420 0.139117 O\n0.589844 0.613018 0.639273 O\n0.450176 0.385627 0.358845 O\n0.460692 0.387643 0.861197 O\n0.449460 0.884961 0.359987 O\n0.457932 0.876036 0.853619 O\n0.951242 0.384307 0.359962 O\n0.960725 0.378362 0.854682 O\n0.950733 0.885654 0.360019 O\n0.959834 0.878888 0.854219 O\n0.344237 0.273800 0.139547 O\n0.341856 0.274747 0.639605 O\n0.342706 0.774569 0.138844 O\n0.340355 0.774539 0.637955 O\n0.842542 0.273959 0.138040 O\n0.837080 0.275691 0.638410 O\n0.867632 0.770621 0.146516 O\n0.839696 0.774635 0.637780 O\n0.199572 0.222698 0.360826 O\n0.205388 0.223880 0.862094 O\n0.201041 0.726711 0.361505 O\n0.201827 0.722682 0.861509 O\n0.701600 0.226398 0.361772 O\n0.701894 0.227334 0.861815 O\n0.699668 0.723326 0.359228 O\n0.712536 0.727478 0.854794 O\n0.423169 0.067350 0.251228 O\n0.419704 0.071675 0.751023 O\n0.414175 0.569876 0.244161 O\n0.419219 0.568257 0.749367 O\n0.913189 0.070092 0.244923 O\n0.919472 0.070933 0.750567 O\n0.921191 0.567121 0.249615 O\n0.919406 0.567130 0.748739 O\n0.169319 0.431453 0.250414 O\n0.172799 0.430481 0.750832 O\n0.165516 0.927180 0.245630 O\n0.170455 0.931469 0.749600 O\n0.669616 0.431787 0.249613 O\n0.667832 0.429264 0.756623 O\n0.670518 0.928843 0.250237 O\n0.670183 0.933194 0.748514 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.0399444285902275,
"density_atomic": 0.06944442363638652,
"volume": 2073.6006213254664,
"volume_molar": 8.671885292809318,
"formula_full": "La28 Sm4 Cr4 Fe28 O80",
"formula_reduced": "La7SmCrFe7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1221.61174905,
"energy_per_atom": -8.483414923958334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1095.48774905,
"band_gap": 0.8537999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 128.0247171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.185000Z",
"spacegroup": 1
}
]
}