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=-formation_energy_per_atom&page=73",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=71",
"results": [
{
"id": "mp-669351",
"created_at": "2022-09-04T14:43:51.864978Z",
"structure_string": "Rb12 Ce4 P8 Se32\n1.0\n18.397585 0.000000 0.000000\n0.000000 9.688227 0.000000\n0.000000 0.152804 10.243245\nRb Ce P Se\n12 4 8 32\ndirect\n0.294114 0.609926 0.367191 Rb\n0.964732 0.762896 0.016916 Rb\n0.035268 0.237104 0.983084 Rb\n0.210599 0.097789 0.359241 Rb\n0.289401 0.097789 0.859241 Rb\n0.794114 0.390074 0.132809 Rb\n0.464732 0.237104 0.483084 Rb\n0.705886 0.390074 0.632809 Rb\n0.205886 0.609926 0.867191 Rb\n0.535268 0.762896 0.516916 Rb\n0.789401 0.902211 0.640759 Rb\n0.710599 0.902211 0.140759 Rb\n0.486836 0.726597 0.973884 Ce\n0.986836 0.273403 0.526116 Ce\n0.013164 0.726597 0.473884 Ce\n0.513164 0.273403 0.026116 Ce\n0.397150 0.498102 0.760732 P\n0.102850 0.498102 0.260732 P\n0.402475 0.972789 0.221658 P\n0.902475 0.027211 0.278342 P\n0.897150 0.501898 0.739268 P\n0.597525 0.027211 0.778342 P\n0.602850 0.501898 0.239268 P\n0.097525 0.972789 0.721658 P\n0.021849 0.040010 0.325009 Se\n0.846078 0.173872 0.410118 Se\n0.653922 0.173872 0.910118 Se\n0.515438 0.443981 0.749760 Se\n0.375310 0.926662 0.426181 Se\n0.682410 0.616362 0.355185 Se\n0.119114 0.468089 0.477217 Se\n0.182410 0.383638 0.144815 Se\n0.317590 0.383638 0.644815 Se\n0.112263 0.724598 0.231162 Se\n0.127553 0.189683 0.664262 Se\n0.124690 0.926662 0.926181 Se\n0.875310 0.073338 0.073819 Se\n0.372447 0.189683 0.164262 Se\n0.521849 0.959990 0.174991 Se\n0.478151 0.040010 0.825009 Se\n0.153922 0.826128 0.589882 Se\n0.627553 0.810317 0.835738 Se\n0.624690 0.073338 0.573819 Se\n0.978151 0.959990 0.674991 Se\n0.612263 0.275402 0.268838 Se\n0.880886 0.531911 0.522783 Se\n0.380886 0.468089 0.977217 Se\n0.484562 0.556019 0.250240 Se\n0.387737 0.724598 0.731162 Se\n0.887737 0.275402 0.768838 Se\n0.015438 0.556019 0.750240 Se\n0.817590 0.616362 0.855185 Se\n0.984562 0.443981 0.249760 Se\n0.619114 0.531911 0.022783 Se\n0.346078 0.826128 0.089882 Se\n0.872447 0.810317 0.335738 Se\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Rb",
"Ce",
"P",
"Se"
],
"chemical_system": "Ce-P-Rb-Se",
"density": 3.965988385277051,
"density_atomic": 0.030672229318407095,
"volume": 1825.7557811878103,
"volume_molar": 19.63385412088706,
"formula_full": "Rb12 Ce4 P8 Se32",
"formula_reduced": "Rb3Ce(PSe4)2",
"formula_anonymous": "AB2C3D8",
"energy": -255.98863188,
"energy_per_atom": -4.571225569285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.88463188,
"band_gap": 0.2138,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.585000Z",
"spacegroup": 14
},
{
"id": "mp-1244926",
"created_at": "2022-09-04T14:43:51.866078Z",
"structure_string": "Ti50 O50\n1.0\n10.426171 0.054754 0.060601\n0.052744 10.749175 -0.184076\n0.060512 -0.169462 10.675397\nTi O\n50 50\ndirect\n0.251604 0.487087 0.009280 Ti\n0.577974 0.693740 0.133813 Ti\n0.670320 0.070264 0.265039 Ti\n0.643899 0.110382 0.588656 Ti\n0.438718 0.180711 0.136048 Ti\n0.621230 0.108675 0.911618 Ti\n0.569399 0.810135 0.917249 Ti\n0.168895 0.246622 0.120771 Ti\n0.010530 0.645964 0.428414 Ti\n0.085211 0.880788 0.114947 Ti\n0.146833 0.271603 0.835779 Ti\n0.773023 0.558854 0.364397 Ti\n0.300136 0.744448 0.320724 Ti\n0.117272 0.127997 0.551419 Ti\n0.361125 0.264349 0.438879 Ti\n0.929814 0.459820 0.643141 Ti\n0.426434 0.565409 0.487565 Ti\n0.567836 0.871520 0.674112 Ti\n0.328246 0.726125 0.032909 Ti\n0.969369 0.446001 0.920523 Ti\n0.386241 0.300131 0.901994 Ti\n0.796525 0.565895 0.074988 Ti\n0.575245 0.800213 0.398841 Ti\n0.856613 0.800845 0.634412 Ti\n0.802124 0.644305 0.838927 Ti\n0.049486 0.605872 0.132909 Ti\n0.375187 0.128942 0.733655 Ti\n0.936295 0.352221 0.158697 Ti\n0.079850 0.884876 0.413891 Ti\n0.468323 0.914134 0.154802 Ti\n0.086807 0.945812 0.742848 Ti\n0.640514 0.347330 0.299166 Ti\n0.882519 0.247473 0.432201 Ti\n0.864411 0.130524 0.701206 Ti\n0.434544 0.601439 0.780422 Ti\n0.262616 0.029838 0.265423 Ti\n0.669547 0.630895 0.608257 Ti\n0.439888 0.002911 0.467357 Ti\n0.285254 0.792590 0.594373 Ti\n0.213027 0.439915 0.623699 Ti\n0.644665 0.379893 0.570089 Ti\n0.881199 0.965794 0.918764 Ti\n0.083079 0.660191 0.848194 Ti\n0.735181 0.374245 0.854110 Ti\n0.951283 0.074807 0.239328 Ti\n0.837618 0.821359 0.233756 Ti\n0.828320 0.972249 0.458478 Ti\n0.537618 0.463145 0.034546 Ti\n0.264947 0.032646 0.981378 Ti\n0.323368 0.432902 0.230955 Ti\n0.495447 0.351588 0.180297 O\n0.458738 0.174462 0.565998 O\n0.151336 0.772609 0.727987 O\n0.138534 0.435421 0.165456 O\n0.088537 0.966547 0.926509 O\n0.504259 0.394009 0.424638 O\n0.547140 0.045521 0.749359 O\n0.296565 0.567875 0.356520 O\n0.320320 0.323249 0.737284 O\n0.809706 0.134305 0.880174 O\n0.914808 0.803098 0.819526 O\n0.130581 0.066274 0.132613 O\n0.087526 0.735935 0.282829 O\n0.271712 0.614672 0.879474 O\n0.690832 0.236885 0.440198 O\n0.176704 0.117885 0.732220 O\n0.585043 0.063419 0.098439 O\n0.963695 0.256574 0.603458 O\n0.273013 0.089845 0.435909 O\n0.989051 0.066525 0.426076 O\n0.071516 0.512177 0.530838 O\n0.631738 0.993920 0.429567 O\n0.091927 0.451129 0.773290 O\n0.164520 0.938974 0.570257 O\n0.582185 0.298296 0.943826 O\n0.503712 0.644476 0.954736 O\n0.798060 0.178867 0.199518 O\n0.040983 0.289750 0.991524 O\n0.304837 0.604405 0.626455 O\n0.422993 0.121690 0.941273 O\n0.605668 0.625720 0.432958 O\n0.727713 0.716505 0.002358 O\n0.280208 0.857058 0.174361 O\n0.200139 0.292300 0.520759 O\n0.696020 0.935937 0.909019 O\n0.753225 0.498239 0.715430 O\n0.812983 0.382481 0.023326 O\n0.755199 0.963965 0.642387 O\n0.399358 0.890472 0.972264 O\n0.114675 0.731634 0.018070 O\n0.393686 0.569786 0.125994 O\n0.854385 0.629044 0.534619 O\n0.024637 0.242535 0.281201 O\n0.699593 0.261442 0.697902 O\n0.649054 0.858498 0.223978 O\n0.525674 0.507586 0.647751 O\n0.829878 0.389845 0.312670 O\n0.655200 0.519980 0.198913 O\n0.298652 0.245425 0.263654 O\n0.899701 0.943618 0.102872 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.433549138365065,
"density_atomic": 0.08361033966792523,
"volume": 1196.0243242303463,
"volume_molar": 7.202626832899024,
"formula_full": "Ti50 O50",
"formula_reduced": "TiO",
"formula_anonymous": "AB",
"energy": -900.45900806,
"energy_per_atom": -9.0045900806,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -866.10900806,
"band_gap": 0.0068999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.0028785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.018000Z",
"spacegroup": 1
},
{
"id": "mp-1178166",
"created_at": "2022-09-04T14:43:51.866517Z",
"structure_string": "K8 Li4 Nb4 O16\n1.0\n6.152590 0.000000 0.000000\n0.090405 8.679537 0.000000\n1.711251 0.431930 10.688376\nK Li Nb O\n8 4 4 16\ndirect\n0.644418 0.806964 0.113905 K\n0.308463 0.489729 0.307621 K\n0.129709 0.739765 0.572420 K\n0.245376 0.017983 0.240969 K\n0.821699 0.051072 0.808603 K\n0.837863 0.214980 0.410686 K\n0.744620 0.455541 0.663338 K\n0.321379 0.262143 0.908646 K\n0.703462 0.532325 0.937254 Li\n0.901635 0.544976 0.210098 Li\n0.603157 0.739526 0.790807 Li\n0.413917 0.961441 0.693152 Li\n0.790184 0.286776 0.076913 Nb\n0.306922 0.216097 0.566408 Nb\n0.680836 0.767925 0.435914 Nb\n0.176876 0.706809 0.924559 Nb\n0.625545 0.106339 0.081846 O\n0.652013 0.478029 0.121686 O\n0.405067 0.209961 0.395717 O\n0.430793 0.774897 0.358939 O\n0.157926 0.403343 0.590834 O\n0.144140 0.038084 0.626558 O\n0.034854 0.283007 0.160589 O\n0.099651 0.695887 0.096961 O\n0.875136 0.331540 0.904702 O\n0.901640 0.705404 0.859325 O\n0.866018 0.924894 0.369761 O\n0.826723 0.579132 0.392337 O\n0.546473 0.187839 0.658115 O\n0.602166 0.781957 0.616053 O\n0.411290 0.566742 0.873374 O\n0.338808 0.887418 0.870565 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Li",
"Nb",
"O"
],
"chemical_system": "K-Li-Nb-O",
"density": 2.816649522058227,
"density_atomic": 0.05606395363733176,
"volume": 570.7767277171101,
"volume_molar": 10.74155561513947,
"formula_full": "K8 Li4 Nb4 O16",
"formula_reduced": "K2LiNbO4",
"formula_anonymous": "ABC2D4",
"energy": -216.54050031,
"energy_per_atom": -6.7668906346875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.54850031,
"band_gap": 3.8068,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0331355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.387000Z",
"spacegroup": 1
},
{
"id": "mp-1074619",
"created_at": "2022-09-04T14:43:51.867176Z",
"structure_string": "Mg8 Si4\n1.0\n6.299129 0.000000 0.000000\n2.929397 5.902517 0.000000\n1.804558 2.225683 6.676177\nMg Si\n8 4\ndirect\n0.134049 0.084558 0.199622 Mg\n0.788126 0.470837 0.788078 Mg\n0.852723 0.013044 0.636716 Mg\n0.633875 0.691850 0.137873 Mg\n0.336339 0.982469 0.710054 Mg\n0.320803 0.570561 0.539635 Mg\n0.164148 0.585445 0.982591 Mg\n0.523994 0.248300 0.271526 Mg\n0.479039 0.188456 0.899989 Si\n0.870321 0.006302 0.019848 Si\n0.039380 0.367913 0.425140 Si\n0.857558 0.789797 0.388930 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.0522647262597107,
"density_atomic": 0.04834322898705868,
"volume": 248.22504105409178,
"volume_molar": 12.457051144870995,
"formula_full": "Mg8 Si4",
"formula_reduced": "Mg2Si",
"formula_anonymous": "AB2",
"energy": -33.65453892,
"energy_per_atom": -2.80454491,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.93853892,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.31e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.009000Z",
"spacegroup": 1
},
{
"id": "mp-667377",
"created_at": "2022-09-04T14:43:51.868107Z",
"structure_string": "Si56 O112\n1.0\n4.244734 -12.530545 0.000000\n4.244734 12.530545 0.000000\n0.000000 0.000000 29.206762\nSi O\n56 112\ndirect\n0.418355 0.957208 0.549722 Si\n0.840062 0.793927 0.606261 Si\n0.201780 0.426067 0.454068 Si\n0.042792 0.581645 0.549722 Si\n0.340062 0.293927 0.893739 Si\n0.918355 0.457208 0.950278 Si\n0.263847 0.107982 0.051001 Si\n0.641428 0.992490 0.605950 Si\n0.926067 0.701780 0.954068 Si\n0.392018 0.236153 0.448999 Si\n0.858572 0.507510 0.105950 Si\n0.962014 0.676390 0.200350 Si\n0.507510 0.858572 0.894050 Si\n0.194774 0.167005 0.200296 Si\n0.892018 0.736153 0.051001 Si\n0.537986 0.823610 0.700350 Si\n0.793927 0.840062 0.393739 Si\n0.107982 0.263847 0.948999 Si\n0.176390 0.462014 0.700350 Si\n0.805226 0.832995 0.799704 Si\n0.798220 0.573933 0.545932 Si\n0.206073 0.159938 0.606261 Si\n0.426067 0.201780 0.545932 Si\n0.659938 0.706073 0.106261 Si\n0.457208 0.918355 0.049722 Si\n0.823610 0.537986 0.299650 Si\n0.293927 0.340062 0.106261 Si\n0.706073 0.659938 0.893739 Si\n0.992490 0.641428 0.394050 Si\n0.332995 0.305226 0.299704 Si\n0.701780 0.926067 0.045932 Si\n0.607982 0.763847 0.551001 Si\n0.159938 0.206073 0.393739 Si\n0.581645 0.042792 0.450278 Si\n0.694774 0.667005 0.299704 Si\n0.236153 0.392018 0.551001 Si\n0.542792 0.081645 0.950278 Si\n0.007510 0.358572 0.605950 Si\n0.167005 0.194774 0.799704 Si\n0.573933 0.798220 0.454068 Si\n0.081645 0.542792 0.049722 Si\n0.736153 0.892018 0.948999 Si\n0.323610 0.037986 0.200350 Si\n0.462014 0.176390 0.299650 Si\n0.073933 0.298220 0.045932 Si\n0.957208 0.418355 0.450278 Si\n0.037986 0.323610 0.799650 Si\n0.676390 0.962014 0.799650 Si\n0.763847 0.607982 0.448999 Si\n0.298220 0.073933 0.954068 Si\n0.141428 0.492490 0.894050 Si\n0.358572 0.007510 0.394050 Si\n0.667005 0.694774 0.700296 Si\n0.832995 0.805226 0.200296 Si\n0.305226 0.332995 0.700296 Si\n0.492490 0.141428 0.105950 Si\n0.108181 0.264998 0.805312 O\n0.042226 0.382871 0.660834 O\n0.759280 0.240720 0.446312 O\n0.699786 0.726492 0.160622 O\n0.875971 0.124029 0.037058 O\n0.300214 0.273508 0.839378 O\n0.382871 0.042226 0.339166 O\n0.662828 0.930555 0.921247 O\n0.199786 0.226492 0.339378 O\n0.392154 0.056921 0.556812 O\n0.806986 0.745150 0.422263 O\n0.041554 0.513562 0.910221 O\n0.486438 0.958446 0.910221 O\n0.457774 0.117129 0.160834 O\n0.745150 0.806986 0.577737 O\n0.240720 0.759280 0.553688 O\n0.226492 0.199786 0.660622 O\n0.958446 0.486438 0.089779 O\n0.163634 0.836366 0.195660 O\n0.253272 0.246728 0.750000 O\n0.661530 0.338470 0.094497 O\n0.882871 0.542226 0.160834 O\n0.608181 0.764998 0.694688 O\n0.458446 0.986438 0.410221 O\n0.753272 0.746728 0.750000 O\n0.746728 0.753272 0.250000 O\n0.461271 0.538729 0.097966 O\n0.273508 0.300214 0.160622 O\n0.038729 0.961271 0.597966 O\n0.735002 0.891819 0.805312 O\n0.161530 0.838470 0.405503 O\n0.936962 0.063038 0.953547 O\n0.607846 0.943079 0.443188 O\n0.246728 0.253272 0.250000 O\n0.556921 0.892154 0.056812 O\n0.153792 0.323180 0.499971 O\n0.336366 0.663634 0.695660 O\n0.323180 0.153792 0.500029 O\n0.430555 0.162828 0.421247 O\n0.961271 0.038729 0.402034 O\n0.740720 0.259280 0.946312 O\n0.513562 0.041554 0.089779 O\n0.013562 0.541554 0.410221 O\n0.338470 0.661530 0.905503 O\n0.993190 0.006810 0.195647 O\n0.107846 0.443079 0.056812 O\n0.056921 0.392154 0.443188 O\n0.235002 0.391819 0.694688 O\n0.337172 0.069445 0.078753 O\n0.726492 0.699786 0.839378 O\n0.866178 0.722612 0.911104 O\n0.891819 0.735002 0.194688 O\n0.000000 0.500000 0.500000 O\n0.222612 0.366178 0.411104 O\n0.846208 0.676820 0.500029 O\n0.375971 0.624029 0.462942 O\n0.541554 0.013562 0.589779 O\n0.722612 0.866178 0.088896 O\n0.254850 0.193014 0.422263 O\n0.653792 0.823180 0.000029 O\n0.800214 0.773508 0.660622 O\n0.837172 0.569445 0.421247 O\n0.764998 0.608181 0.305312 O\n0.493190 0.506810 0.304353 O\n0.910003 0.589997 0.250000 O\n0.124029 0.875971 0.962942 O\n0.823180 0.653792 0.999971 O\n0.836366 0.163634 0.804340 O\n0.838470 0.161530 0.594497 O\n0.162828 0.430555 0.578753 O\n0.569445 0.837172 0.578753 O\n0.176820 0.346208 0.000029 O\n0.617129 0.957774 0.660834 O\n0.589997 0.910003 0.750000 O\n0.006810 0.993190 0.804353 O\n0.245150 0.306986 0.922263 O\n0.563038 0.436962 0.453547 O\n0.624029 0.375971 0.537058 O\n0.500000 0.000000 0.000000 O\n0.693014 0.754850 0.922263 O\n0.366178 0.222612 0.588896 O\n0.306986 0.245150 0.077737 O\n0.346208 0.176820 0.999971 O\n0.500000 0.000000 0.500000 O\n0.264998 0.108181 0.194688 O\n0.193014 0.254850 0.577737 O\n0.117129 0.457774 0.839166 O\n0.892154 0.556921 0.943188 O\n0.663634 0.336366 0.304340 O\n0.777388 0.633822 0.588896 O\n0.538729 0.461271 0.902034 O\n0.410003 0.089997 0.250000 O\n0.443079 0.107846 0.943188 O\n0.133822 0.277388 0.088896 O\n0.676820 0.846208 0.499971 O\n0.930555 0.662828 0.078753 O\n0.943079 0.607846 0.556812 O\n0.259280 0.740720 0.053688 O\n0.633822 0.777388 0.411104 O\n0.069445 0.337172 0.921247 O\n0.391819 0.235002 0.305312 O\n0.000000 0.500000 0.000000 O\n0.506810 0.493190 0.695647 O\n0.542226 0.882871 0.839166 O\n0.277388 0.133822 0.911104 O\n0.773508 0.800214 0.339378 O\n0.957774 0.617129 0.339166 O\n0.986438 0.458446 0.589779 O\n0.063038 0.936962 0.046453 O\n0.089997 0.410003 0.750000 O\n0.436962 0.563038 0.546453 O\n0.754850 0.693014 0.077737 O\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.79830885388452,
"density_atomic": 0.05407237357407519,
"volume": 3106.947021104082,
"volume_molar": 11.137185889852068,
"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1404.51093211,
"energy_per_atom": -8.360184119702382,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.56693211,
"band_gap": 5.3943,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.308000Z",
"spacegroup": 64
},
{
"id": "mp-1074934",
"created_at": "2022-09-04T14:43:51.871002Z",
"structure_string": "Mg6 Si8\n1.0\n-6.306255 0.000000 0.000000\n-0.723839 -6.467975 0.000000\n2.305681 2.707245 6.519643\nMg Si\n6 8\ndirect\n0.860168 0.519046 0.391327 Mg\n0.458761 0.788333 0.523158 Mg\n0.553956 0.258998 0.920228 Mg\n0.737007 0.745412 0.928404 Mg\n0.950613 0.966811 0.402043 Mg\n0.138970 0.152522 0.151514 Mg\n0.963556 0.312813 0.789726 Si\n0.251069 0.734621 0.777803 Si\n0.095624 0.581350 0.139387 Si\n0.431525 0.716306 0.115787 Si\n0.899625 0.935531 0.739181 Si\n0.601639 0.361505 0.553464 Si\n0.232569 0.324282 0.599868 Si\n0.571559 0.102698 0.214802 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.313609421080548,
"density_atomic": 0.052645876385544695,
"volume": 265.92776037144796,
"volume_molar": 11.438960035345781,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -51.02237874,
"energy_per_atom": -3.6444556242857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.59037874,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002149,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.344000Z",
"spacegroup": 1
},
{
"id": "mp-504677",
"created_at": "2022-09-04T14:43:51.874503Z",
"structure_string": "Sr2 Pb2 F12\n1.0\n5.457346 0.000000 0.000000\n0.000000 5.457346 0.000000\n0.000000 0.000000 8.609990\nSr Pb F\n2 2 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.750000 Pb\n0.500000 0.500000 0.250000 Pb\n0.230232 0.230232 0.250000 F\n0.230232 0.230232 0.750000 F\n0.230232 0.769768 0.750000 F\n0.500000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n0.000000 0.500000 0.500000 F\n0.500000 0.500000 0.500000 F\n0.230232 0.769768 0.250000 F\n0.769768 0.230232 0.750000 F\n0.769768 0.230232 0.250000 F\n0.769768 0.769768 0.750000 F\n0.769768 0.769768 0.250000 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Pb",
"F"
],
"chemical_system": "F-Pb-Sr",
"density": 5.294627652434949,
"density_atomic": 0.06239565629108192,
"volume": 256.4281065553412,
"volume_molar": 9.651538453103397,
"formula_full": "Sr2 Pb2 F12",
"formula_reduced": "SrPbF6",
"formula_anonymous": "ABC6",
"energy": -78.53518391,
"energy_per_atom": -4.908448994375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.99118391,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001396,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.485000Z",
"spacegroup": 131
},
{
"id": "mp-1023224",
"created_at": "2022-09-04T14:43:51.884482Z",
"structure_string": "Ca2 Hf2 Mg12\n1.0\n5.132000 0.000000 0.000000\n0.000000 6.759433 0.000000\n0.000000 0.000000 10.944548\nCa Hf Mg\n2 2 12\ndirect\n0.000000 0.500000 0.396186 Ca\n0.000000 0.000000 0.896186 Ca\n0.500000 0.500000 0.099911 Hf\n0.500000 0.000000 0.599911 Hf\n0.000000 0.244508 0.153468 Mg\n0.000000 0.755492 0.153468 Mg\n0.000000 0.500000 0.920160 Mg\n0.500000 0.270030 0.842870 Mg\n0.500000 0.729970 0.842870 Mg\n0.500000 0.500000 0.591066 Mg\n0.000000 0.744508 0.653468 Mg\n0.000000 0.255492 0.653468 Mg\n0.000000 0.000000 0.420160 Mg\n0.500000 0.770030 0.342870 Mg\n0.500000 0.229970 0.342870 Mg\n0.500000 0.000000 0.091066 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Hf",
"Mg"
],
"chemical_system": "Ca-Hf-Mg",
"density": 3.187574413894218,
"density_atomic": 0.042142979511587256,
"volume": 379.6599145440294,
"volume_molar": 14.289784039460725,
"formula_full": "Ca2 Hf2 Mg12",
"formula_reduced": "CaHfMg6",
"formula_anonymous": "ABC6",
"energy": -41.92638319,
"energy_per_atom": -2.620398949375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.92638319,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.198000Z",
"spacegroup": 38
},
{
"id": "mp-28157",
"created_at": "2022-09-04T14:43:51.887064Z",
"structure_string": "P8 H24 O24\n1.0\n6.970453 0.000000 0.000000\n0.000000 7.342012 0.000000\n0.000000 0.000000 12.252091\nP H O\n8 24 24\ndirect\n0.466998 0.037535 0.380094 P\n0.966998 0.462465 0.880094 P\n0.966998 0.962465 0.619906 P\n0.466998 0.537535 0.119906 P\n0.995208 0.502773 0.371099 P\n0.495208 0.497227 0.628901 P\n0.495208 0.997227 0.871099 P\n0.995208 0.002773 0.128901 P\n0.658656 0.459085 0.258615 H\n0.158656 0.540915 0.741385 H\n0.158656 0.040915 0.758615 H\n0.658656 0.959085 0.241385 H\n0.559488 0.702203 0.095019 H\n0.059488 0.297797 0.904981 H\n0.059488 0.797797 0.595019 H\n0.559488 0.202203 0.404981 H\n0.165557 0.074615 0.441052 H\n0.665557 0.925385 0.558948 H\n0.665557 0.425385 0.941052 H\n0.165557 0.574615 0.058948 H\n0.981588 0.310629 0.511968 H\n0.481588 0.689371 0.488032 H\n0.481588 0.189371 0.011968 H\n0.936356 0.784749 0.308589 H\n0.188030 0.968200 0.154224 H\n0.688030 0.031800 0.845776 H\n0.688030 0.531800 0.654224 H\n0.188030 0.468200 0.345776 H\n0.936356 0.284749 0.191411 H\n0.436356 0.715251 0.808589 H\n0.436356 0.215251 0.691411 H\n0.981588 0.810629 0.988032 H\n0.868511 0.407891 0.287339 O\n0.368511 0.592109 0.712661 O\n0.368511 0.092109 0.787339 O\n0.868511 0.907891 0.212661 O\n0.964978 0.213278 0.121445 O\n0.459986 0.555954 0.507662 O\n0.459986 0.055954 0.992338 O\n0.959986 0.944046 0.007662 O\n0.246922 0.074831 0.370970 O\n0.746922 0.925169 0.629030 O\n0.746922 0.425169 0.870970 O\n0.246922 0.574831 0.129030 O\n0.517854 0.986059 0.259770 O\n0.017854 0.013941 0.740230 O\n0.017854 0.513941 0.759770 O\n0.517854 0.486059 0.240230 O\n0.522969 0.897625 0.465635 O\n0.022969 0.102375 0.534365 O\n0.022969 0.602375 0.965635 O\n0.522969 0.397625 0.034365 O\n0.964978 0.713278 0.378555 O\n0.464978 0.286722 0.621445 O\n0.464978 0.786722 0.878555 O\n0.959986 0.444046 0.492338 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"P",
"H",
"O"
],
"chemical_system": "H-O-P",
"density": 1.7371778754952405,
"density_atomic": 0.089310335335344,
"volume": 627.0270936698449,
"volume_molar": 6.742938247166983,
"formula_full": "P8 H24 O24",
"formula_reduced": "P(HO)3",
"formula_anonymous": "AB3C3",
"energy": -333.92784635,
"energy_per_atom": -5.9629972562499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.43984635,
"band_gap": 7.0934,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004934,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.761000Z",
"spacegroup": 33
},
{
"id": "mp-1074833",
"created_at": "2022-09-04T14:43:51.912118Z",
"structure_string": "Mg14 Si8\n1.0\n5.271583 0.000000 0.000000\n-0.189904 6.139177 0.000000\n-2.492454 -0.394568 13.626417\nMg Si\n14 8\ndirect\n0.939129 0.947405 0.834102 Mg\n0.139373 0.400526 0.754939 Mg\n0.608394 0.177100 0.624393 Mg\n0.589722 0.670450 0.654791 Mg\n0.025985 0.435089 0.989939 Mg\n0.832333 0.185510 0.443048 Mg\n0.271731 0.667742 0.233869 Mg\n0.787929 0.681385 0.392137 Mg\n0.499390 0.680551 0.918523 Mg\n0.493325 0.164914 0.967296 Mg\n0.029587 0.942632 0.057305 Mg\n0.401651 0.181021 0.236157 Mg\n0.310516 0.924172 0.445077 Mg\n0.329018 0.427758 0.434258 Mg\n0.564137 0.858420 0.113789 Si\n0.403299 0.990071 0.776054 Si\n0.661278 0.353354 0.806228 Si\n0.922228 0.361502 0.264841 Si\n0.650445 0.471995 0.113642 Si\n0.074837 0.952892 0.615647 Si\n0.065780 0.563037 0.572585 Si\n0.899940 0.969923 0.255090 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.12730277461992,
"density_atomic": 0.049887277291813435,
"volume": 440.99420121310624,
"volume_molar": 12.071496154768584,
"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
"formula_anonymous": "A4B7",
"energy": -64.26888637,
"energy_per_atom": -2.921313016818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.83688637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.819000Z",
"spacegroup": 1
},
{
"id": "mp-1216368",
"created_at": "2022-09-04T14:44:03.706791Z",
"structure_string": "V1 Cr1 Se2\n1.0\n-1.923349 -3.321430 0.002346\n-1.923349 3.321430 -0.002346\n0.000000 0.001632 -5.665390\nV Cr Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 Cr\n0.666871 0.333129 0.755278 Se\n0.333129 0.666871 0.244722 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"V",
"Cr",
"Se"
],
"chemical_system": "Cr-Se-V",
"density": 5.984249232759086,
"density_atomic": 0.05526078785521477,
"volume": 72.38405667469205,
"volume_molar": 10.897674451870326,
"formula_full": "V1 Cr1 Se2",
"formula_reduced": "VCrSe2",
"formula_anonymous": "ABC2",
"energy": -28.14569256,
"energy_per_atom": -7.03642314,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.20169256,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6441433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.797000Z",
"spacegroup": 164
},
{
"id": "mp-1228770",
"created_at": "2022-09-04T14:43:51.882108Z",
"structure_string": "Au1 O2 F6\n1.0\n5.253435 0.000000 0.000000\n-1.425135 -5.616167 0.000000\n-1.689788 0.362975 -5.535148\nAu O F\n1 2 6\ndirect\n0.997305 0.003110 0.992432 Au\n0.292325 0.708678 0.606195 O\n0.727986 0.319070 0.378722 O\n0.305527 0.231053 0.930136 F\n0.238753 0.971874 0.310367 F\n0.929222 0.400364 0.274955 F\n0.688986 0.773890 0.053714 F\n0.759647 0.038908 0.674505 F\n0.094250 0.627052 0.712975 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Au",
"O",
"F"
],
"chemical_system": "Au-F-O",
"density": 3.4871820488320115,
"density_atomic": 0.05510993456083604,
"volume": 163.30993806688105,
"volume_molar": 10.92750482828489,
"formula_full": "Au1 O2 F6",
"formula_reduced": "Au(OF3)2",
"formula_anonymous": "AB2C6",
"energy": -31.01989578,
"energy_per_atom": -3.4466550866666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.87389578,
"band_gap": 0.0207999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9998777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.523000Z",
"spacegroup": 1
}
]
}