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=is_magnetic&page=118",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=116",
"results": [
{
"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-734425",
"created_at": "2022-09-04T14:43:51.886376Z",
"structure_string": "Pt4 S16 N16\n1.0\n8.286961 0.000000 0.000000\n0.000000 8.857520 0.000000\n0.000000 2.544472 11.445435\nPt S N\n4 16 16\ndirect\n0.163528 0.952436 0.636034 Pt\n0.663528 0.047564 0.863966 Pt\n0.836472 0.047564 0.363966 Pt\n0.336472 0.952436 0.136034 Pt\n0.286071 0.102546 0.482483 S\n0.786071 0.897454 0.017517 S\n0.713929 0.897454 0.517517 S\n0.213929 0.102546 0.982483 S\n0.097070 0.298365 0.576294 S\n0.597070 0.701635 0.923706 S\n0.902930 0.701635 0.423706 S\n0.402930 0.298365 0.076294 S\n0.278027 0.732943 0.612223 S\n0.778027 0.267057 0.887777 S\n0.721973 0.267057 0.387777 S\n0.221973 0.732943 0.112223 S\n0.087543 0.649068 0.806898 S\n0.587543 0.350932 0.693102 S\n0.912457 0.350932 0.193102 S\n0.412457 0.649068 0.306898 S\n0.057812 0.143834 0.662628 N\n0.557812 0.856166 0.837372 N\n0.942188 0.856166 0.337372 N\n0.442188 0.143834 0.162628 N\n0.224056 0.279007 0.475076 N\n0.724056 0.720993 0.024924 N\n0.775944 0.720993 0.524924 N\n0.275944 0.279007 0.975076 N\n0.052628 0.825347 0.775369 N\n0.552628 0.174653 0.724631 N\n0.947372 0.174653 0.224631 N\n0.447372 0.825347 0.275369 N\n0.212663 0.594270 0.717607 N\n0.712663 0.405730 0.782393 N\n0.787337 0.405730 0.282393 N\n0.287337 0.594270 0.217607 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Pt",
"S",
"N"
],
"chemical_system": "N-Pt-S",
"density": 2.999392141494335,
"density_atomic": 0.042851177552629106,
"volume": 840.1169362448768,
"volume_molar": 14.053617902573873,
"formula_full": "Pt4 S16 N16",
"formula_reduced": "Pt(SN)4",
"formula_anonymous": "AB4C4",
"energy": -213.21892065,
"energy_per_atom": -5.922747795833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.44292065,
"band_gap": 0.8315999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.456000Z",
"spacegroup": 14
},
{
"id": "mp-1094467",
"created_at": "2022-09-04T14:43:51.909135Z",
"structure_string": "Mg3 Zr1\n1.0\n0.000000 3.525580 3.525580\n3.525580 0.000000 3.525580\n3.525580 3.525580 0.000000\nMg Zr\n3 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Zr\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Zr"
],
"chemical_system": "Mg-Zr",
"density": 3.1098480069139915,
"density_atomic": 0.0456392263784073,
"volume": 87.64390454025025,
"volume_molar": 13.195098247434752,
"formula_full": "Mg3 Zr1",
"formula_reduced": "Mg3Zr",
"formula_anonymous": "AB3",
"energy": -12.91596637,
"energy_per_atom": -3.2289915925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.91596637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.607000Z",
"spacegroup": 225
},
{
"id": "mp-28489",
"created_at": "2022-09-04T14:43:51.916644Z",
"structure_string": "Ca10 Ga4 N8\n1.0\n2.439798 -5.603222 0.000000\n2.439798 5.603222 0.000000\n0.000000 0.000000 14.338114\nCa Ga N\n10 4 8\ndirect\n0.384702 0.615298 0.326841 Ca\n0.115298 0.884702 0.826841 Ca\n0.615298 0.384702 0.673159 Ca\n0.500000 0.500000 0.000000 Ca\n0.228701 0.771299 0.080382 Ca\n0.728701 0.271299 0.419618 Ca\n0.271299 0.728701 0.580382 Ca\n0.000000 0.000000 0.500000 Ca\n0.884702 0.115298 0.173159 Ca\n0.771299 0.228701 0.919618 Ca\n0.906872 0.093128 0.692561 Ga\n0.093128 0.906872 0.307439 Ga\n0.406872 0.593128 0.807439 Ga\n0.593128 0.406872 0.192561 Ga\n0.080131 0.919869 0.657074 N\n0.194604 0.805396 0.419410 N\n0.805396 0.194604 0.580590 N\n0.580131 0.419869 0.842926 N\n0.419869 0.580131 0.157074 N\n0.305396 0.694604 0.919410 N\n0.919869 0.080131 0.342926 N\n0.694604 0.305396 0.080590 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"Ga",
"N"
],
"chemical_system": "Ca-Ga-N",
"density": 3.3535907263613183,
"density_atomic": 0.05611887490770416,
"volume": 392.02496550727847,
"volume_molar": 10.731043289631709,
"formula_full": "Ca10 Ga4 N8",
"formula_reduced": "Ca5(GaN2)2",
"formula_anonymous": "A2B4C5",
"energy": -118.7230547,
"energy_per_atom": -5.396502486363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.8350547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1033081,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.655000Z",
"spacegroup": 64
}
]
}