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&page=11531",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=11529",
"results": [
{
"id": "mp-21966",
"created_at": "2022-09-04T14:41:07.520151Z",
"structure_string": "Na4 Ni16 P12 O48\n1.0\n9.554698 0.000000 0.000000\n0.000000 16.141378 0.000000\n0.000000 0.000000 6.155991\nNa Ni P O\n4 16 12 48\ndirect\n0.721069 0.464930 0.000000 Na\n0.221069 0.035070 0.500000 Na\n0.278931 0.535070 0.000000 Na\n0.778931 0.964930 0.500000 Na\n0.752279 0.703537 0.750111 Ni\n0.747721 0.203537 0.250111 Ni\n0.752279 0.703537 0.249889 Ni\n0.247721 0.296463 0.249889 Ni\n0.993555 0.858510 0.000000 Ni\n0.006445 0.141490 0.000000 Ni\n0.493555 0.641490 0.500000 Ni\n0.506445 0.358510 0.500000 Ni\n0.534577 0.907113 0.000000 Ni\n0.465423 0.092887 0.000000 Ni\n0.034577 0.592887 0.500000 Ni\n0.965423 0.407113 0.500000 Ni\n0.247721 0.296463 0.750111 Ni\n0.252279 0.796463 0.749889 Ni\n0.747721 0.203537 0.749889 Ni\n0.252279 0.796463 0.250111 Ni\n0.955620 0.782467 0.500000 P\n0.044380 0.217533 0.500000 P\n0.455620 0.717533 0.000000 P\n0.293336 0.465078 0.500000 P\n0.543312 0.840055 0.500000 P\n0.456688 0.159945 0.500000 P\n0.043312 0.659945 0.000000 P\n0.956688 0.340055 0.000000 P\n0.706664 0.534922 0.500000 P\n0.793336 0.034922 0.000000 P\n0.544380 0.282467 0.000000 P\n0.206664 0.965078 0.000000 P\n0.367165 0.979862 0.000000 O\n0.632835 0.020138 0.000000 O\n0.867165 0.520138 0.500000 O\n0.132835 0.479862 0.500000 O\n0.106279 0.179716 0.290539 O\n0.893721 0.820284 0.290539 O\n0.606279 0.320284 0.209461 O\n0.393721 0.679716 0.209461 O\n0.893721 0.820284 0.709461 O\n0.106279 0.179716 0.709461 O\n0.393721 0.679716 0.790539 O\n0.606279 0.320284 0.790539 O\n0.839124 0.088509 0.797132 O\n0.160876 0.911491 0.797132 O\n0.339124 0.411491 0.702868 O\n0.660876 0.588509 0.702868 O\n0.160876 0.911491 0.202868 O\n0.839124 0.088509 0.202868 O\n0.660876 0.588509 0.297132 O\n0.406170 0.112788 0.700229 O\n0.863148 0.951442 0.000000 O\n0.136852 0.048558 0.000000 O\n0.363148 0.548558 0.500000 O\n0.636852 0.451442 0.500000 O\n0.614561 0.748677 0.500000 O\n0.385439 0.251323 0.500000 O\n0.114561 0.751323 0.000000 O\n0.885439 0.248677 0.000000 O\n0.393934 0.810171 0.000000 O\n0.606066 0.189829 0.000000 O\n0.893934 0.689829 0.500000 O\n0.106066 0.310171 0.500000 O\n0.119273 0.329408 0.000000 O\n0.880727 0.670592 0.000000 O\n0.619273 0.170592 0.500000 O\n0.380727 0.829408 0.500000 O\n0.382780 0.276275 0.000000 O\n0.617220 0.723725 0.000000 O\n0.882780 0.223725 0.500000 O\n0.117220 0.776275 0.500000 O\n0.906170 0.387212 0.200229 O\n0.093830 0.612788 0.200229 O\n0.406170 0.112788 0.299771 O\n0.593830 0.887212 0.299771 O\n0.093830 0.612788 0.799771 O\n0.906170 0.387212 0.799771 O\n0.593830 0.887212 0.700229 O\n0.339124 0.411491 0.297132 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"Ni",
"P",
"O"
],
"chemical_system": "Na-Ni-O-P",
"density": 3.7966041645525257,
"density_atomic": 0.08426251901340534,
"volume": 949.4138192957747,
"volume_molar": 7.146879574110449,
"formula_full": "Na4 Ni16 P12 O48",
"formula_reduced": "NaNi4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -573.3882018300001,
"energy_per_atom": -7.167352522875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -499.75620183,
"band_gap": 3.7352,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.1459389,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.286000Z",
"spacegroup": 58
},
{
"id": "mp-780126",
"created_at": "2022-09-04T14:46:21.797829Z",
"structure_string": "Li18 Mn6 Si12 O42\n1.0\n13.046815 0.000000 0.000000\n0.000000 8.537418 0.000000\n0.000000 4.102891 7.549358\nLi Mn Si O\n18 6 12 42\ndirect\n0.100592 0.027357 0.661436 Li\n0.435742 0.027691 0.664971 Li\n0.782136 0.331197 0.343552 Li\n0.266514 0.339147 0.319178 Li\n0.536073 0.998920 0.001633 Li\n0.036073 0.001080 0.998367 Li\n0.432439 0.313684 0.016948 Li\n0.105170 0.311472 0.019002 Li\n0.100097 0.668823 0.303667 Li\n0.435241 0.670135 0.303572 Li\n0.935241 0.329865 0.696428 Li\n0.600097 0.331177 0.696333 Li\n0.605170 0.688528 0.980998 Li\n0.932439 0.686316 0.983052 Li\n0.766514 0.660853 0.680822 Li\n0.282136 0.668803 0.656448 Li\n0.935742 0.972309 0.335029 Li\n0.600592 0.972643 0.338564 Li\n0.768814 0.017460 0.973872 Mn\n0.268814 0.982540 0.026128 Mn\n0.491338 0.335042 0.331879 Mn\n0.043564 0.336008 0.331861 Mn\n0.543564 0.663992 0.668139 Mn\n0.991338 0.664958 0.668121 Mn\n0.653834 0.022323 0.652497 Si\n0.879299 0.020849 0.652296 Si\n0.878892 0.325957 0.032432 Si\n0.656584 0.324605 0.034420 Si\n0.881201 0.653450 0.328697 Si\n0.653565 0.648662 0.329045 Si\n0.153565 0.351338 0.670955 Si\n0.381201 0.346550 0.671303 Si\n0.156584 0.675395 0.965580 Si\n0.378892 0.674043 0.967568 Si\n0.379299 0.979151 0.347704 Si\n0.153834 0.977677 0.347503 Si\n0.151083 0.137690 0.792284 O\n0.379078 0.137947 0.789940 O\n0.766896 0.121632 0.569496 O\n0.962588 0.182279 0.578370 O\n0.570618 0.180526 0.582874 O\n0.396622 0.127715 0.414361 O\n0.140652 0.126521 0.414151 O\n0.161053 0.073063 0.130242 O\n0.135799 0.421253 0.456737 O\n0.371035 0.079638 0.128554 O\n0.398163 0.422600 0.455482 O\n0.966295 0.245577 0.191174 O\n0.567747 0.243119 0.189877 O\n0.768090 0.293591 0.142978 O\n0.657866 0.199696 0.935724 O\n0.767318 0.564274 0.316992 O\n0.875352 0.204136 0.931697 O\n0.569847 0.561000 0.246135 O\n0.963588 0.565902 0.246163 O\n0.388182 0.466314 0.106524 O\n0.144493 0.468230 0.106894 O\n0.644493 0.531770 0.893106 O\n0.888182 0.533686 0.893476 O\n0.463588 0.434098 0.753837 O\n0.069847 0.439000 0.753865 O\n0.375352 0.795864 0.068303 O\n0.267318 0.435726 0.683008 O\n0.157866 0.800304 0.064276 O\n0.268090 0.706409 0.857022 O\n0.067747 0.756881 0.810123 O\n0.466295 0.754423 0.808826 O\n0.898163 0.577400 0.544518 O\n0.871035 0.920362 0.871446 O\n0.635799 0.578747 0.543263 O\n0.661053 0.926937 0.869758 O\n0.640652 0.873479 0.585849 O\n0.896622 0.872285 0.585639 O\n0.070618 0.819474 0.417126 O\n0.462588 0.817721 0.421630 O\n0.266896 0.878368 0.430504 O\n0.879078 0.862053 0.210060 O\n0.651083 0.862310 0.207716 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.8901518175430967,
"density_atomic": 0.0927584605592603,
"volume": 840.8936449540189,
"volume_molar": 6.49228191551611,
"formula_full": "Li18 Mn6 Si12 O42",
"formula_reduced": "Li3MnSi2O7",
"formula_anonymous": "AB2C3D7",
"energy": -573.3922927799999,
"energy_per_atom": -7.35118324076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -534.53029278,
"band_gap": 0.9668,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0028129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.682000Z",
"spacegroup": 4
},
{
"id": "mp-1224221",
"created_at": "2022-09-04T14:39:44.844486Z",
"structure_string": "K7 Be12 P12 O48\n1.0\n-6.759879 6.759879 6.759879\n6.759879 -6.759879 6.759879\n6.759879 6.759879 -6.759879\nK Be P O\n7 12 12 48\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.613846 0.613846 0.613846 K\n0.000000 0.386154 0.000000 K\n0.386154 0.000000 0.000000 K\n0.000000 0.000000 0.386154 K\n0.698486 0.847510 0.411142 Be\n0.847510 0.411142 0.698486 Be\n0.411142 0.698486 0.847510 Be\n0.563632 0.152490 0.850976 Be\n0.287344 0.588858 0.436368 Be\n0.149024 0.301514 0.712656 Be\n0.301514 0.712656 0.149024 Be\n0.152490 0.850976 0.563632 Be\n0.588858 0.436368 0.287344 Be\n0.436368 0.287344 0.588858 Be\n0.712656 0.149024 0.301514 Be\n0.850976 0.563632 0.152490 Be\n0.433112 0.583110 0.281588 P\n0.583110 0.281588 0.433112 P\n0.281588 0.433112 0.583110 P\n0.698478 0.416890 0.850002 P\n0.151524 0.718412 0.301522 P\n0.149998 0.566888 0.848476 P\n0.566888 0.848476 0.149998 P\n0.416890 0.850002 0.698478 P\n0.718412 0.301522 0.151524 P\n0.301522 0.151524 0.718412 P\n0.848476 0.149998 0.566888 P\n0.850002 0.698478 0.416890 P\n0.329791 0.587247 0.161555 O\n0.587247 0.161555 0.329791 O\n0.161555 0.329791 0.587247 O\n0.574307 0.412753 0.742544 O\n0.168237 0.838445 0.425693 O\n0.257456 0.670209 0.831763 O\n0.670209 0.831763 0.257456 O\n0.412753 0.742544 0.574307 O\n0.838445 0.425693 0.168237 O\n0.425693 0.168237 0.838445 O\n0.831763 0.257456 0.670209 O\n0.742544 0.574307 0.412753 O\n0.481981 0.484453 0.217088 O\n0.484453 0.217088 0.481981 O\n0.217088 0.481981 0.484453 O\n0.732635 0.515547 0.997528 O\n0.264893 0.782912 0.267365 O\n0.002472 0.518019 0.735107 O\n0.518019 0.735107 0.002472 O\n0.515547 0.997528 0.732635 O\n0.782912 0.267365 0.264893 O\n0.267365 0.264893 0.782912 O\n0.735107 0.002472 0.518019 O\n0.997528 0.732635 0.515547 O\n0.359426 0.527515 0.354239 O\n0.527515 0.354239 0.359426 O\n0.354239 0.359426 0.527515 O\n0.826724 0.472485 0.831911 O\n0.005187 0.645761 0.173276 O\n0.168089 0.640574 0.994813 O\n0.640574 0.994813 0.168089 O\n0.472485 0.831911 0.826724 O\n0.645761 0.173276 0.005187 O\n0.173276 0.005187 0.645761 O\n0.994813 0.168089 0.640574 O\n0.831911 0.826724 0.472485 O\n0.560297 0.731171 0.393378 O\n0.731171 0.393378 0.560297 O\n0.393378 0.560297 0.731171 O\n0.662208 0.268829 0.829126 O\n0.166919 0.606622 0.337792 O\n0.170874 0.439703 0.833081 O\n0.439703 0.833081 0.170874 O\n0.268829 0.829126 0.662208 O\n0.606622 0.337792 0.166919 O\n0.337792 0.166919 0.606622 O\n0.833081 0.170874 0.439703 O\n0.829126 0.662208 0.268829 O\n",
"nsites": 79,
"nelements": 4,
"elements": [
"K",
"Be",
"P",
"O"
],
"chemical_system": "Be-K-O-P",
"density": 2.0447566106119317,
"density_atomic": 0.06393671710022358,
"volume": 1235.5967522724707,
"volume_molar": 9.418908309852744,
"formula_full": "K7 Be12 P12 O48",
"formula_reduced": "K7Be12(PO4)12",
"formula_anonymous": "A7B12C12D48",
"energy": -573.40214169,
"energy_per_atom": -7.258254958101266,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.42614169,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.9925288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.308000Z",
"spacegroup": 197
},
{
"id": "mp-779590",
"created_at": "2022-09-04T14:39:48.800669Z",
"structure_string": "La18 P6 O42\n1.0\n6.831916 6.642373 0.000000\n-6.831916 6.642373 0.000000\n0.000000 3.997950 11.886497\nLa P O\n18 6 42\ndirect\n0.147927 0.491851 0.053252 La\n0.491851 0.147927 0.053252 La\n0.190429 0.499987 0.381049 La\n0.499987 0.190429 0.381049 La\n0.186889 0.843614 0.162349 La\n0.843614 0.186889 0.162349 La\n0.505250 0.191658 0.719946 La\n0.191658 0.505250 0.719946 La\n0.141751 0.831840 0.498346 La\n0.831840 0.141751 0.498346 La\n0.145334 0.836935 0.835533 La\n0.836935 0.145334 0.835533 La\n0.844532 0.500216 0.296192 La\n0.500216 0.844532 0.296192 La\n0.480610 0.855506 0.608377 La\n0.855506 0.480610 0.608377 La\n0.491453 0.833436 0.920961 La\n0.833436 0.491453 0.920961 La\n0.173079 0.173079 0.284949 P\n0.164545 0.164545 0.923874 P\n0.505185 0.505185 0.493123 P\n0.502926 0.502926 0.871860 P\n0.836782 0.836782 0.342287 P\n0.834766 0.834766 0.721946 P\n0.077613 0.077613 0.395295 O\n0.264640 0.077916 0.216532 O\n0.077916 0.264640 0.216532 O\n0.056248 0.056248 0.898313 O\n0.279344 0.279344 0.314464 O\n0.587191 0.093098 0.220420 O\n0.093098 0.587192 0.220420 O\n0.074301 0.262526 0.990144 O\n0.262526 0.074301 0.990144 O\n0.256721 0.256721 0.810625 O\n0.109461 0.564765 0.553142 O\n0.564765 0.109461 0.553142 O\n0.402677 0.402677 0.597013 O\n0.471988 0.471988 0.383951 O\n0.587880 0.072525 0.886263 O\n0.072525 0.587880 0.886263 O\n0.259546 0.750759 0.331530 O\n0.750759 0.259546 0.331530 O\n0.396786 0.396786 0.972345 O\n0.882238 0.450325 0.108501 O\n0.450325 0.882238 0.108501 O\n0.227605 0.771056 0.664330 O\n0.771056 0.227605 0.664330 O\n0.663261 0.476247 0.495271 O\n0.476247 0.663261 0.495271 O\n0.606839 0.418682 0.800576 O\n0.418682 0.606839 0.800576 O\n0.747272 0.241670 0.995981 O\n0.241670 0.747272 0.995981 O\n0.953435 0.385677 0.445336 O\n0.385677 0.953436 0.445336 O\n0.741506 0.741506 0.293136 O\n0.594203 0.594203 0.927140 O\n0.948648 0.384775 0.771751 O\n0.384775 0.948648 0.771751 O\n0.925049 0.737268 0.412821 O\n0.737268 0.925049 0.412821 O\n0.865953 0.679396 0.712398 O\n0.679396 0.865953 0.712398 O\n0.939742 0.939742 0.237157 O\n0.857624 0.857624 0.836562 O\n0.943979 0.943979 0.625640 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"La",
"P",
"O"
],
"chemical_system": "La-O-P",
"density": 5.168864071142622,
"density_atomic": 0.061177859426737646,
"volume": 1078.821662255722,
"volume_molar": 9.843660462183541,
"formula_full": "La18 P6 O42",
"formula_reduced": "La3PO7",
"formula_anonymous": "AB3C7",
"energy": -573.4299088700001,
"energy_per_atom": -8.688331952575759,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.57590887,
"band_gap": 4.053999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1005802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.011000Z",
"spacegroup": 8
},
{
"id": "mp-14530",
"created_at": "2022-09-04T14:44:25.036871Z",
"structure_string": "Rb4 Mo8 P12 O48\n1.0\n9.021299 0.000000 0.000000\n0.000000 9.461078 0.000000\n0.000000 0.000000 12.503703\nRb Mo P O\n4 8 12 48\ndirect\n0.184102 0.837550 0.750000 Rb\n0.184102 0.662450 0.250000 Rb\n0.815898 0.337550 0.750000 Rb\n0.815898 0.162450 0.250000 Rb\n0.247126 0.030169 0.399860 Mo\n0.247126 0.469831 0.600140 Mo\n0.752874 0.530169 0.100140 Mo\n0.752874 0.969831 0.899860 Mo\n0.752874 0.969831 0.600140 Mo\n0.752874 0.530169 0.399860 Mo\n0.247126 0.469831 0.899860 Mo\n0.247126 0.030169 0.100140 Mo\n0.408891 0.360299 0.369798 P\n0.408891 0.139701 0.630202 P\n0.591109 0.860299 0.130202 P\n0.591109 0.639701 0.869798 P\n0.591109 0.639701 0.630202 P\n0.591109 0.860299 0.369798 P\n0.408891 0.139701 0.869798 P\n0.408891 0.360299 0.130202 P\n0.973388 0.250000 0.500000 P\n0.026612 0.750000 0.000000 P\n0.026612 0.750000 0.500000 P\n0.973388 0.250000 0.000000 P\n0.640100 0.590975 0.750000 O\n0.640100 0.909025 0.250000 O\n0.359900 0.090975 0.750000 O\n0.359900 0.409025 0.250000 O\n0.066607 0.163704 0.419617 O\n0.066607 0.336296 0.580383 O\n0.933393 0.663704 0.080383 O\n0.933393 0.836296 0.919617 O\n0.933393 0.836296 0.580383 O\n0.933393 0.663704 0.419617 O\n0.066607 0.336296 0.919617 O\n0.066607 0.163704 0.080383 O\n0.428042 0.893725 0.384239 O\n0.428042 0.606275 0.615761 O\n0.571958 0.393725 0.115761 O\n0.571958 0.106275 0.884239 O\n0.571958 0.106275 0.615761 O\n0.611639 0.798860 0.622306 O\n0.571958 0.393725 0.384239 O\n0.428042 0.893725 0.115761 O\n0.388361 0.201140 0.377694 O\n0.388361 0.298860 0.622306 O\n0.611639 0.701140 0.122306 O\n0.611639 0.798860 0.877694 O\n0.212398 0.018141 0.250000 O\n0.212398 0.481859 0.750000 O\n0.787602 0.518141 0.250000 O\n0.787602 0.981859 0.750000 O\n0.124638 0.848675 0.068406 O\n0.124638 0.651325 0.931594 O\n0.875362 0.348675 0.431594 O\n0.875362 0.151325 0.568406 O\n0.875362 0.151325 0.931594 O\n0.875362 0.348675 0.068406 O\n0.124638 0.651325 0.568406 O\n0.124638 0.848675 0.431594 O\n0.301397 0.050658 0.937256 O\n0.301397 0.449342 0.062744 O\n0.698603 0.550658 0.562744 O\n0.698603 0.949342 0.437256 O\n0.698603 0.949342 0.062744 O\n0.698603 0.550658 0.937256 O\n0.301397 0.449342 0.437256 O\n0.301397 0.050658 0.562744 O\n0.388361 0.201140 0.122306 O\n0.388361 0.298860 0.877694 O\n0.611639 0.701140 0.377694 O\n0.428042 0.606275 0.884239 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Rb",
"density": 3.49944670900953,
"density_atomic": 0.06746587338111422,
"volume": 1067.206224297617,
"volume_molar": 8.926202920372752,
"formula_full": "Rb4 Mo8 P12 O48",
"formula_reduced": "RbMo2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -573.43479498,
"energy_per_atom": -7.9643721525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -514.84279498,
"band_gap": 0.8925999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9997332,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.947000Z",
"spacegroup": 57
},
{
"id": "mp-530588",
"created_at": "2022-09-04T14:41:55.469513Z",
"structure_string": "Dy8 Cr24 S48\n1.0\n10.695447 0.000000 0.000000\n0.000000 10.849852 0.000000\n0.000000 0.000000 12.652062\nDy Cr S\n8 24 48\ndirect\n0.000000 0.489485 0.164690 Dy\n0.000000 0.987624 0.000172 Dy\n0.166518 0.517125 0.662879 Dy\n0.333482 0.482875 0.162879 Dy\n0.500000 0.012376 0.500172 Dy\n0.500000 0.510515 0.664690 Dy\n0.666518 0.482875 0.162879 Dy\n0.833482 0.517125 0.662879 Dy\n0.000000 0.331928 0.426493 Cr\n0.000000 0.805789 0.223843 Cr\n0.000000 0.301870 0.943488 Cr\n0.000000 0.844981 0.736286 Cr\n0.167197 0.664946 0.927751 Cr\n0.163865 0.190298 0.712666 Cr\n0.164303 0.708203 0.447631 Cr\n0.164473 0.154230 0.239138 Cr\n0.335527 0.845770 0.739138 Cr\n0.335697 0.291797 0.947631 Cr\n0.336135 0.809702 0.212666 Cr\n0.332803 0.335054 0.427751 Cr\n0.500000 0.155019 0.236286 Cr\n0.500000 0.194211 0.723843 Cr\n0.500000 0.668072 0.926493 Cr\n0.500000 0.698130 0.443488 Cr\n0.667197 0.335054 0.427751 Cr\n0.663865 0.809702 0.212666 Cr\n0.664303 0.291797 0.947631 Cr\n0.664473 0.845770 0.739138 Cr\n0.835527 0.154230 0.239138 Cr\n0.835697 0.708203 0.447631 Cr\n0.836135 0.190298 0.712666 Cr\n0.832803 0.664946 0.927751 Cr\n0.000000 0.211459 0.119002 S\n0.000000 0.127908 0.362243 S\n0.000000 0.053320 0.670427 S\n0.000000 0.713574 0.044695 S\n0.000000 0.554045 0.493982 S\n0.000000 0.342382 0.757258 S\n0.000000 0.841584 0.404796 S\n0.000000 0.633605 0.800328 S\n0.165583 0.870707 0.863794 S\n0.166035 0.297779 0.546230 S\n0.163060 0.162000 0.900698 S\n0.167212 0.775604 0.624045 S\n0.163376 0.945826 0.172986 S\n0.165498 0.364768 0.298732 S\n0.167341 0.656135 0.260265 S\n0.164928 0.450120 0.996434 S\n0.335072 0.549880 0.496434 S\n0.332659 0.343865 0.760265 S\n0.334502 0.635232 0.798732 S\n0.336624 0.054174 0.672986 S\n0.332788 0.224396 0.124045 S\n0.336940 0.838000 0.400698 S\n0.333965 0.702221 0.046230 S\n0.334417 0.129293 0.363794 S\n0.500000 0.286426 0.544695 S\n0.500000 0.657618 0.257258 S\n0.500000 0.788541 0.619002 S\n0.500000 0.158416 0.904796 S\n0.500000 0.366395 0.300328 S\n0.500000 0.445955 0.993982 S\n0.500000 0.946680 0.170427 S\n0.500000 0.872092 0.862243 S\n0.665583 0.129293 0.363794 S\n0.666035 0.702221 0.046230 S\n0.663060 0.838000 0.400698 S\n0.667212 0.224396 0.124045 S\n0.663376 0.054174 0.672986 S\n0.665498 0.635232 0.798732 S\n0.667341 0.343865 0.760265 S\n0.664928 0.549880 0.496434 S\n0.835072 0.450120 0.996434 S\n0.832659 0.656135 0.260265 S\n0.834502 0.364768 0.298732 S\n0.836624 0.945826 0.172986 S\n0.832788 0.775604 0.624045 S\n0.836940 0.162000 0.900698 S\n0.833965 0.297779 0.546230 S\n0.834417 0.870707 0.863794 S\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Dy",
"Cr",
"S"
],
"chemical_system": "Cr-Dy-S",
"density": 4.6224526901686565,
"density_atomic": 0.05448863411551481,
"volume": 1468.19609811473,
"volume_molar": 11.052104457662093,
"formula_full": "Dy8 Cr24 S48",
"formula_reduced": "Dy(CrS2)3",
"formula_anonymous": "AB3C6",
"energy": -573.45093015,
"energy_per_atom": -7.1681366268749995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.30693015,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.609000Z",
"spacegroup": 31
},
{
"id": "mp-781672",
"created_at": "2022-09-04T14:41:20.532825Z",
"structure_string": "Li4 Fe4 H32 S8 O48\n1.0\n9.182359 0.000000 0.000000\n0.000000 9.548010 0.000000\n0.000000 1.305816 11.634089\nLi Fe H S O\n4 4 32 8 48\ndirect\n0.290513 0.727625 0.191394 Li\n0.790513 0.272375 0.308606 Li\n0.209487 0.727625 0.691394 Li\n0.709487 0.272375 0.808606 Li\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.278498 0.049109 0.061163 H\n0.719907 0.022355 0.061432 H\n0.029407 0.263369 0.078237 H\n0.006817 0.725194 0.057226 H\n0.644742 0.257083 0.073752 H\n0.744518 0.391669 0.079954 H\n0.252706 0.395614 0.093983 H\n0.367296 0.269104 0.097868 H\n0.867296 0.730896 0.402132 H\n0.752706 0.604386 0.406017 H\n0.244518 0.608331 0.420046 H\n0.144742 0.742917 0.426248 H\n0.506817 0.274806 0.442774 H\n0.529407 0.736631 0.421763 H\n0.219907 0.977645 0.438568 H\n0.778498 0.950891 0.438837 H\n0.221502 0.049109 0.561163 H\n0.780093 0.022355 0.561432 H\n0.470593 0.263369 0.578237 H\n0.493183 0.725194 0.557226 H\n0.855258 0.257083 0.573751 H\n0.755482 0.391669 0.579954 H\n0.247294 0.395614 0.593983 H\n0.132704 0.269104 0.597868 H\n0.632704 0.730896 0.902132 H\n0.747294 0.604386 0.906017 H\n0.255482 0.608331 0.920046 H\n0.355258 0.742917 0.926249 H\n0.993183 0.274806 0.942774 H\n0.970593 0.736631 0.921763 H\n0.280093 0.977645 0.938568 H\n0.721502 0.950891 0.938837 H\n0.489637 0.031641 0.207254 S\n0.001342 0.474221 0.217064 S\n0.501342 0.525779 0.282936 S\n0.989637 0.968359 0.292746 S\n0.010363 0.031641 0.707254 S\n0.498658 0.474221 0.717064 S\n0.998658 0.525779 0.782936 S\n0.510363 0.968359 0.792746 S\n0.988110 0.210849 0.016119 O\n0.668973 0.351223 0.031011 O\n0.345519 0.366537 0.057078 O\n0.780340 0.001109 0.994127 O\n0.628873 0.094588 0.157210 O\n0.364664 0.119501 0.158407 O\n0.095786 0.387565 0.149564 O\n0.530986 0.566762 0.156661 O\n0.845838 0.435451 0.197646 O\n0.031665 0.625501 0.186599 O\n0.997083 0.954154 0.166773 O\n0.468297 0.884987 0.186428 O\n0.968297 0.115013 0.313572 O\n0.497083 0.045846 0.333227 O\n0.531665 0.374499 0.313401 O\n0.345838 0.564549 0.302354 O\n0.030986 0.433238 0.343339 O\n0.595786 0.612435 0.350436 O\n0.864664 0.880499 0.341593 O\n0.128873 0.905412 0.342790 O\n0.280340 0.998891 0.505873 O\n0.845519 0.633463 0.442922 O\n0.168973 0.648777 0.468989 O\n0.511890 0.210849 0.516119 O\n0.488110 0.789151 0.483881 O\n0.831027 0.351223 0.531011 O\n0.154481 0.366537 0.557078 O\n0.719660 0.001109 0.494127 O\n0.871127 0.094588 0.657210 O\n0.135336 0.119501 0.658407 O\n0.404214 0.387565 0.649564 O\n0.969014 0.566762 0.656661 O\n0.654162 0.435451 0.697646 O\n0.468335 0.625501 0.686599 O\n0.502917 0.954154 0.666773 O\n0.031703 0.884987 0.686428 O\n0.531703 0.115013 0.813572 O\n0.002917 0.045846 0.833227 O\n0.968335 0.374499 0.813401 O\n0.154162 0.564549 0.802354 O\n0.469014 0.433238 0.843339 O\n0.904214 0.612435 0.850436 O\n0.635336 0.880499 0.841593 O\n0.371127 0.905412 0.842790 O\n0.219660 0.998891 0.005873 O\n0.654481 0.633463 0.942922 O\n0.331027 0.648777 0.968989 O\n0.011890 0.789151 0.983881 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Li",
"Fe",
"H",
"S",
"O"
],
"chemical_system": "Fe-H-Li-O-S",
"density": 2.1292201248734424,
"density_atomic": 0.09411778933784108,
"volume": 1019.9984580534783,
"volume_molar": 6.398514884771877,
"formula_full": "Li4 Fe4 H32 S8 O48",
"formula_reduced": "LiFeH8(SO6)2",
"formula_anonymous": "ABC2D8E12",
"energy": -573.50811138,
"energy_per_atom": -5.974042826874999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -531.50811138,
"band_gap": 2.3339,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9991555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.148000Z",
"spacegroup": 14
},
{
"id": "mp-686382",
"created_at": "2022-09-04T14:46:37.096819Z",
"structure_string": "Sr2 La14 Mg2 Ga14 O45\n1.0\n4.776674 0.007366 2.803047\n1.601139 4.582559 2.793264\n0.080878 0.047129 44.876417\nSr La Mg Ga O\n2 14 2 14 45\ndirect\n0.249589 0.755944 0.092766 Sr\n0.254761 0.753836 0.217881 Sr\n0.750034 0.243848 0.032977 La\n0.770702 0.255229 0.155082 La\n0.254927 0.746179 0.343781 La\n0.772664 0.252537 0.279193 La\n0.251949 0.745494 0.469141 La\n0.750185 0.254072 0.406592 La\n0.251110 0.744712 0.594309 La\n0.749699 0.255546 0.530523 La\n0.250944 0.744897 0.719299 La\n0.749592 0.255228 0.655599 La\n0.249454 0.743995 0.844501 La\n0.749093 0.255345 0.780615 La\n0.247911 0.732042 0.968852 La\n0.745213 0.250879 0.905991 La\n0.991782 0.489789 0.064390 Mg\n0.975828 0.476954 0.190735 Mg\n0.511487 0.011339 0.999199 Ga\n0.521213 0.029353 0.122874 Ga\n0.516555 0.014068 0.246870 Ga\n0.503191 0.000149 0.374885 Ga\n0.499858 0.999732 0.500159 Ga\n0.990876 0.488038 0.314105 Ga\n0.500177 0.000055 0.624966 Ga\n0.001350 0.500648 0.437258 Ga\n0.999999 0.500229 0.562458 Ga\n0.499884 0.999878 0.750042 Ga\n0.499529 0.999927 0.874785 Ga\n0.000057 0.500072 0.687486 Ga\n0.999759 0.499965 0.812522 Ga\n0.998227 0.495421 0.937187 Ga\n0.253729 0.201156 0.035696 O\n0.254404 0.275938 0.095206 O\n0.229892 0.192435 0.162665 O\n0.785265 0.706712 0.025525 O\n0.242341 0.289115 0.220756 O\n0.734239 0.270932 0.103029 O\n0.224680 0.176235 0.291270 O\n0.761616 0.828239 0.084310 O\n0.733085 0.691854 0.155149 O\n0.244769 0.315063 0.344525 O\n0.719727 0.261063 0.230752 O\n0.245412 0.172580 0.416137 O\n0.775155 0.826619 0.207942 O\n0.270415 0.733051 0.397856 O\n0.733166 0.688081 0.282480 O\n0.233547 0.313923 0.470861 O\n0.729054 0.265719 0.353899 O\n0.249205 0.171890 0.541076 O\n0.768759 0.826874 0.333389 O\n0.268610 0.730955 0.523164 O\n0.764894 0.685370 0.404607 O\n0.231799 0.314147 0.596053 O\n0.730758 0.268523 0.476961 O\n0.249699 0.172094 0.665996 O\n0.750961 0.825652 0.459361 O\n0.268877 0.730759 0.648158 O\n0.767223 0.685262 0.529169 O\n0.231803 0.314189 0.721051 O\n0.730910 0.269096 0.601896 O\n0.249288 0.171025 0.791091 O\n0.750068 0.827953 0.584043 O\n0.268534 0.730914 0.773164 O\n0.767504 0.685770 0.654048 O\n0.231814 0.314370 0.845843 O\n0.730800 0.269327 0.726856 O\n0.248661 0.166199 0.915689 O\n0.750003 0.827995 0.709025 O\n0.264802 0.730045 0.899011 O\n0.768020 0.685605 0.778971 O\n0.235445 0.305426 0.969717 O\n0.729867 0.270595 0.851882 O\n0.747572 0.828576 0.834000 O\n0.771133 0.685104 0.903095 O\n0.731219 0.279769 0.975354 O\n0.732179 0.821901 0.960182 O\n",
"nsites": 77,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-La-Mg-O-Sr",
"density": 6.546093095188553,
"density_atomic": 0.07854469007778721,
"volume": 980.3336154709195,
"volume_molar": 7.667151979383885,
"formula_full": "Sr2 La14 Mg2 Ga14 O45",
"formula_reduced": "Sr2La14Mg2Ga14O45",
"formula_anonymous": "A2B2C14D14E45",
"energy": -573.51591213,
"energy_per_atom": -7.4482585990909085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -542.60091213,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0329613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.093000Z",
"spacegroup": 1
},
{
"id": "mp-777104",
"created_at": "2022-09-04T14:46:19.223082Z",
"structure_string": "Li8 Cr4 P16 O48\n1.0\n11.151719 0.000000 0.000000\n0.000000 7.935457 0.000000\n0.000000 1.836215 12.441207\nLi Cr P O\n8 4 16 48\ndirect\n0.875807 0.543355 0.216971 Li\n0.375807 0.456645 0.283029 Li\n0.038945 0.413969 0.428566 Li\n0.538945 0.586031 0.071434 Li\n0.461055 0.413969 0.928566 Li\n0.961055 0.586031 0.571434 Li\n0.624193 0.543355 0.716971 Li\n0.124193 0.456645 0.783029 Li\n0.739446 0.022218 0.682015 Cr\n0.239446 0.977782 0.817985 Cr\n0.760554 0.022218 0.182015 Cr\n0.260554 0.977782 0.317985 Cr\n0.260170 0.935167 0.067554 P\n0.622274 0.631934 0.291197 P\n0.235071 0.573754 0.011063 P\n0.735071 0.426246 0.488937 P\n0.739830 0.064833 0.932446 P\n0.122274 0.368066 0.208803 P\n0.956714 0.978879 0.825322 P\n0.456714 0.021121 0.674678 P\n0.760170 0.064833 0.432446 P\n0.239830 0.935167 0.567554 P\n0.543286 0.978879 0.325322 P\n0.043286 0.021121 0.174678 P\n0.877726 0.631934 0.791197 P\n0.264929 0.573754 0.511063 P\n0.764929 0.426246 0.988937 P\n0.377726 0.368066 0.708803 P\n0.206651 0.750084 0.055690 O\n0.639380 0.542768 0.413900 O\n0.546223 0.523319 0.228125 O\n0.864797 0.477169 0.462960 O\n0.693638 0.421716 0.602296 O\n0.364797 0.522831 0.037040 O\n0.258699 0.302330 0.753828 O\n0.468227 0.216924 0.690826 O\n0.046223 0.476681 0.271875 O\n0.670805 0.073832 0.829099 O\n0.318871 0.011455 0.964177 O\n0.139380 0.457232 0.086100 O\n0.706651 0.249916 0.444310 O\n0.073849 0.034793 0.864806 O\n0.862292 0.961097 0.923127 O\n0.905005 0.085800 0.727263 O\n0.405005 0.914200 0.772737 O\n0.806362 0.421716 0.102296 O\n0.362292 0.038903 0.576873 O\n0.573849 0.965207 0.635194 O\n0.241301 0.302330 0.253828 O\n0.031773 0.216924 0.190826 O\n0.818871 0.988545 0.535823 O\n0.170805 0.926168 0.670901 O\n0.829195 0.073832 0.329099 O\n0.181129 0.011455 0.464177 O\n0.968227 0.783076 0.809174 O\n0.758699 0.697670 0.746172 O\n0.426151 0.034793 0.364806 O\n0.637708 0.961097 0.423127 O\n0.193638 0.578284 0.897704 O\n0.594995 0.085800 0.227263 O\n0.094995 0.914200 0.272737 O\n0.137708 0.038903 0.076873 O\n0.926151 0.965207 0.135194 O\n0.293349 0.750084 0.555690 O\n0.860620 0.542768 0.913900 O\n0.681129 0.988545 0.035823 O\n0.329195 0.926168 0.170901 O\n0.953777 0.523319 0.728125 O\n0.531773 0.783076 0.309174 O\n0.741301 0.697670 0.246172 O\n0.635203 0.477169 0.962960 O\n0.306362 0.578284 0.397704 O\n0.135203 0.522831 0.537040 O\n0.453777 0.476681 0.771875 O\n0.360620 0.457232 0.586100 O\n0.793349 0.249916 0.944310 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.303191244660656,
"density_atomic": 0.06902991140253469,
"volume": 1100.9720055530795,
"volume_molar": 8.723958408237035,
"formula_full": "Li8 Cr4 P16 O48",
"formula_reduced": "Li2Cr(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -573.5402889,
"energy_per_atom": -7.54658274868421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -532.5682889,
"band_gap": 3.4608,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9976287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.681000Z",
"spacegroup": 14
},
{
"id": "mp-654199",
"created_at": "2022-09-04T14:41:20.555430Z",
"structure_string": "Ta32 Ni4 Se32\n1.0\n3.478454 0.000000 0.000000\n0.000000 17.033609 0.000000\n0.000000 0.000000 22.773693\nTa Ni Se\n32 4 32\ndirect\n0.750000 0.041835 0.955336 Ta\n0.250000 0.541835 0.544664 Ta\n0.750000 0.208600 0.333492 Ta\n0.250000 0.052358 0.745836 Ta\n0.250000 0.447642 0.245836 Ta\n0.750000 0.458165 0.455336 Ta\n0.750000 0.197507 0.553225 Ta\n0.250000 0.158247 0.875721 Ta\n0.250000 0.958165 0.044664 Ta\n0.750000 0.817791 0.557691 Ta\n0.750000 0.841753 0.124279 Ta\n0.250000 0.708600 0.166508 Ta\n0.750000 0.947642 0.254164 Ta\n0.250000 0.697507 0.946775 Ta\n0.250000 0.182209 0.442309 Ta\n0.250000 0.061539 0.315530 Ta\n0.750000 0.682209 0.057691 Ta\n0.750000 0.663933 0.482388 Ta\n0.250000 0.438461 0.815530 Ta\n0.750000 0.938461 0.684470 Ta\n0.750000 0.561539 0.184470 Ta\n0.750000 0.658247 0.624279 Ta\n0.750000 0.552358 0.754164 Ta\n0.250000 0.791400 0.666508 Ta\n0.250000 0.336067 0.517612 Ta\n0.250000 0.341753 0.375721 Ta\n0.250000 0.802493 0.446775 Ta\n0.750000 0.291400 0.833492 Ta\n0.250000 0.317791 0.942309 Ta\n0.250000 0.163933 0.017612 Ta\n0.750000 0.302493 0.053225 Ta\n0.750000 0.836067 0.982388 Ta\n0.250000 0.709272 0.554350 Ni\n0.750000 0.290728 0.445650 Ni\n0.250000 0.790728 0.054350 Ni\n0.750000 0.209272 0.945650 Ni\n0.750000 0.090369 0.665443 Se\n0.750000 0.713042 0.731340 Se\n0.750000 0.395667 0.736903 Se\n0.250000 0.931596 0.926385 Se\n0.250000 0.950163 0.162358 Se\n0.250000 0.590369 0.834557 Se\n0.250000 0.909631 0.334557 Se\n0.750000 0.409631 0.165443 Se\n0.250000 0.412229 0.031134 Se\n0.250000 0.549837 0.662358 Se\n0.250000 0.575604 0.097821 Se\n0.750000 0.786958 0.231340 Se\n0.250000 0.604333 0.263097 Se\n0.250000 0.286958 0.268660 Se\n0.250000 0.895667 0.763097 Se\n0.750000 0.912229 0.468866 Se\n0.750000 0.587771 0.968866 Se\n0.750000 0.104333 0.236903 Se\n0.750000 0.450163 0.337642 Se\n0.250000 0.231878 0.120376 Se\n0.250000 0.268122 0.620376 Se\n0.750000 0.049837 0.837642 Se\n0.250000 0.924396 0.597821 Se\n0.250000 0.568404 0.426385 Se\n0.250000 0.213042 0.768660 Se\n0.750000 0.431596 0.573615 Se\n0.750000 0.424396 0.902179 Se\n0.250000 0.087771 0.531134 Se\n0.750000 0.068404 0.073615 Se\n0.750000 0.731878 0.379624 Se\n0.750000 0.768122 0.879624 Se\n0.750000 0.075604 0.402179 Se\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ta",
"Ni",
"Se"
],
"chemical_system": "Ni-Se-Ta",
"density": 10.52401699759688,
"density_atomic": 0.050394427101380375,
"volume": 1349.3555520177226,
"volume_molar": 11.950013337556218,
"formula_full": "Ta32 Ni4 Se32",
"formula_reduced": "Ta8NiSe8",
"formula_anonymous": "AB8C8",
"energy": -573.6207639500001,
"energy_per_atom": -8.435599469852942,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.51676395,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1847349,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.589000Z",
"spacegroup": 62
},
{
"id": "mp-530262",
"created_at": "2022-09-04T14:47:06.222791Z",
"structure_string": "Li60 Cr8 N36\n1.0\n9.378982 0.000000 0.000000\n0.000000 10.218594 0.000000\n0.000000 0.000000 10.227532\nLi Cr N\n60 8 36\ndirect\n0.749880 0.749085 0.255160 Li\n0.743239 0.780448 0.910143 Li\n0.743297 0.909991 0.718446 Li\n0.743631 0.588102 0.784851 Li\n0.743893 0.714678 0.587199 Li\n0.713099 0.403992 0.935725 Li\n0.733817 0.563334 0.399571 Li\n0.717995 0.929660 0.097632 Li\n0.738825 0.102068 0.572146 Li\n0.516524 0.083619 0.226671 Li\n0.514878 0.234950 0.404288 Li\n0.514900 0.267807 0.081027 Li\n0.514720 0.406611 0.259704 Li\n0.499635 0.268656 0.768830 Li\n0.500365 0.768656 0.231170 Li\n0.500671 0.098620 0.599992 Li\n0.499329 0.598620 0.400008 Li\n0.485100 0.767807 0.918973 Li\n0.485280 0.906611 0.740296 Li\n0.483476 0.583619 0.773329 Li\n0.485122 0.734950 0.595712 Li\n0.282005 0.429660 0.902368 Li\n0.286901 0.903992 0.064275 Li\n0.261175 0.602068 0.427854 Li\n0.266183 0.063334 0.600429 Li\n0.256703 0.409991 0.281554 Li\n0.256761 0.280448 0.089857 Li\n0.256107 0.214678 0.412801 Li\n0.256369 0.088102 0.215149 Li\n0.249880 0.749085 0.244840 Li\n0.250120 0.249085 0.744840 Li\n0.243297 0.909991 0.781554 Li\n0.243893 0.714678 0.912801 Li\n0.243239 0.780448 0.589857 Li\n0.243631 0.588102 0.715149 Li\n0.217995 0.929660 0.402368 Li\n0.213099 0.403992 0.564275 Li\n0.238825 0.102068 0.927854 Li\n0.233817 0.563334 0.100429 Li\n0.014900 0.267807 0.418973 Li\n0.014720 0.406611 0.240296 Li\n0.016524 0.083619 0.273329 Li\n0.014878 0.234950 0.095712 Li\n0.000671 0.098620 0.900008 Li\n0.999329 0.598620 0.099992 Li\n0.999635 0.268656 0.731170 Li\n0.000365 0.768656 0.268830 Li\n0.983476 0.583619 0.726671 Li\n0.985122 0.734950 0.904288 Li\n0.985100 0.767807 0.581027 Li\n0.985280 0.906611 0.759704 Li\n0.766183 0.063334 0.899571 Li\n0.782005 0.429660 0.597632 Li\n0.786901 0.903992 0.435725 Li\n0.761175 0.602068 0.072146 Li\n0.756761 0.280448 0.410143 Li\n0.756369 0.088102 0.284851 Li\n0.756703 0.409991 0.218446 Li\n0.756107 0.214678 0.087199 Li\n0.750120 0.249085 0.755160 Li\n0.503290 0.078419 0.918835 Cr\n0.503464 0.918545 0.421649 Cr\n0.496710 0.578419 0.081165 Cr\n0.496536 0.418545 0.578351 Cr\n0.996710 0.578419 0.418835 Cr\n0.996536 0.418545 0.921649 Cr\n0.003290 0.078419 0.581165 Cr\n0.003464 0.918545 0.078351 Cr\n0.642288 0.248237 0.247307 N\n0.623710 0.211392 0.917291 N\n0.612603 0.587577 0.221454 N\n0.612041 0.278434 0.587637 N\n0.623985 0.917623 0.289013 N\n0.605530 0.590347 0.942399 N\n0.607363 0.936556 0.910206 N\n0.603653 0.559731 0.580445 N\n0.605870 0.918419 0.565552 N\n0.394130 0.418419 0.434448 N\n0.396347 0.059731 0.419555 N\n0.392637 0.436556 0.089794 N\n0.394470 0.090347 0.057601 N\n0.376015 0.417623 0.710987 N\n0.387959 0.778434 0.412363 N\n0.387397 0.087577 0.778546 N\n0.376290 0.711392 0.082709 N\n0.357712 0.748237 0.752693 N\n0.142288 0.248237 0.252693 N\n0.112041 0.278434 0.912363 N\n0.112603 0.587577 0.278546 N\n0.123710 0.211392 0.582709 N\n0.123985 0.917623 0.210987 N\n0.105870 0.918419 0.934448 N\n0.103653 0.559731 0.919555 N\n0.107363 0.936556 0.589794 N\n0.105530 0.590347 0.557601 N\n0.896347 0.059731 0.080445 N\n0.894470 0.090347 0.442399 N\n0.892637 0.436556 0.410206 N\n0.894130 0.418419 0.065552 N\n0.876015 0.417623 0.789013 N\n0.887397 0.087577 0.721454 N\n0.876290 0.711392 0.417291 N\n0.887959 0.778434 0.087637 N\n0.857712 0.748237 0.747307 N\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Li",
"Cr",
"N"
],
"chemical_system": "Cr-Li-N",
"density": 2.2644128185257384,
"density_atomic": 0.10610006393565931,
"volume": 980.2067608843967,
"volume_molar": 5.675906815336057,
"formula_full": "Li60 Cr8 N36",
"formula_reduced": "Li15Cr2N9",
"formula_anonymous": "A2B9C15",
"energy": -573.63612281,
"energy_per_atom": -5.5157319500961535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.64012281,
"band_gap": 1.3186,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.139000Z",
"spacegroup": 33
},
{
"id": "mp-25843",
"created_at": "2022-09-04T14:45:26.002627Z",
"structure_string": "Li4 Mo8 P12 O48\n1.0\n9.028787 0.000000 0.000000\n0.000000 9.179524 0.000000\n0.000000 0.000000 12.432581\nLi Mo P O\n4 8 12 48\ndirect\n0.148446 0.739116 0.750000 Li\n0.851554 0.260884 0.250000 Li\n0.148446 0.760884 0.250000 Li\n0.851554 0.239116 0.750000 Li\n0.754142 0.523834 0.400288 Mo\n0.245858 0.476166 0.599712 Mo\n0.245858 0.023834 0.099712 Mo\n0.754142 0.523834 0.099712 Mo\n0.754142 0.976166 0.900288 Mo\n0.754142 0.976166 0.599712 Mo\n0.245858 0.023834 0.400288 Mo\n0.245858 0.476166 0.900288 Mo\n0.036177 0.750000 0.500000 P\n0.602167 0.624098 0.631941 P\n0.397833 0.375902 0.368059 P\n0.963823 0.250000 0.000000 P\n0.397833 0.375902 0.131941 P\n0.602167 0.875902 0.131941 P\n0.397833 0.124098 0.631941 P\n0.036177 0.750000 0.000000 P\n0.397833 0.124098 0.868059 P\n0.602167 0.624098 0.868059 P\n0.602167 0.875902 0.368059 P\n0.963823 0.250000 0.500000 P\n0.363571 0.215297 0.118177 O\n0.204709 0.482544 0.750000 O\n0.363571 0.284703 0.881823 O\n0.658906 0.574190 0.750000 O\n0.054096 0.133925 0.059490 O\n0.795291 0.517456 0.250000 O\n0.636429 0.784703 0.881823 O\n0.054096 0.133925 0.440510 O\n0.864809 0.180063 0.910168 O\n0.304175 0.024009 0.560131 O\n0.636429 0.715297 0.118177 O\n0.864809 0.319937 0.089832 O\n0.563368 0.099740 0.874379 O\n0.054096 0.366075 0.559490 O\n0.341094 0.425810 0.250000 O\n0.695825 0.524009 0.939869 O\n0.436632 0.900260 0.125621 O\n0.864809 0.319937 0.410168 O\n0.436632 0.599740 0.625621 O\n0.695825 0.975991 0.439869 O\n0.563368 0.099740 0.625621 O\n0.695825 0.524009 0.560131 O\n0.135191 0.680063 0.589832 O\n0.658906 0.925810 0.250000 O\n0.563368 0.400260 0.374379 O\n0.945904 0.866075 0.940510 O\n0.795291 0.982544 0.750000 O\n0.945904 0.866075 0.559490 O\n0.135191 0.680063 0.910168 O\n0.135191 0.819937 0.410168 O\n0.341094 0.074190 0.750000 O\n0.563368 0.400260 0.125621 O\n0.436632 0.599740 0.874379 O\n0.945904 0.633925 0.440510 O\n0.304175 0.024009 0.939869 O\n0.054096 0.366075 0.940510 O\n0.304175 0.475991 0.060131 O\n0.363571 0.215297 0.381823 O\n0.436632 0.900260 0.374379 O\n0.864809 0.180063 0.589832 O\n0.636429 0.784703 0.618177 O\n0.135191 0.819937 0.089832 O\n0.945904 0.633925 0.059490 O\n0.204709 0.017456 0.250000 O\n0.695825 0.975991 0.060131 O\n0.636429 0.715297 0.381823 O\n0.304175 0.475991 0.439869 O\n0.363571 0.284703 0.618177 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 3.1182132359250785,
"density_atomic": 0.06987496924973009,
"volume": 1030.41190247505,
"volume_molar": 8.618452107616868,
"formula_full": "Li4 Mo8 P12 O48",
"formula_reduced": "LiMo2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -573.6717374,
"energy_per_atom": -7.967663019444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -515.0797374,
"band_gap": 0.7024999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9997892,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.063000Z",
"spacegroup": 57
}
]
}