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=decomposes_to&page=10142",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=10140",
"results": [
{
"id": "mp-1219074",
"created_at": "2022-09-04T14:39:16.881207Z",
"structure_string": "Sm1 Dy1 C4\n1.0\n-3.712374 0.000000 0.000000\n-1.856187 1.883271 -3.152474\n-1.856187 -5.604914 -3.125795\nSm Dy C\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.500000 0.500000 Dy\n0.596962 0.598771 0.207305 C\n0.609322 0.090555 0.690801 C\n0.403038 0.401229 0.792695 C\n0.390678 0.909445 0.309199 C\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sm",
"Dy",
"C"
],
"chemical_system": "C-Dy-Sm",
"density": 6.853065574570226,
"density_atomic": 0.06861148022431676,
"volume": 87.4489222559219,
"volume_molar": 8.777161985590974,
"formula_full": "Sm1 Dy1 C4",
"formula_reduced": "SmDyC4",
"formula_anonymous": "ABC4",
"energy": -47.2569963,
"energy_per_atom": -7.876166049999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.2569963,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.515000Z",
"spacegroup": 12
},
{
"id": "mp-3393",
"created_at": "2022-09-04T14:39:16.967260Z",
"structure_string": "Sr72 Al48 O144\n1.0\n15.999915 0.000000 0.000000\n0.000000 15.999915 0.000000\n0.000000 0.000000 15.999915\nO Al Sr\n144 48 72\ndirect\n0.263084 0.125221 0.002830 O\n0.002830 0.263084 0.125221 O\n0.125221 0.002830 0.263084 O\n0.374779 0.997170 0.763084 O\n0.502830 0.236916 0.874779 O\n0.874779 0.502830 0.236916 O\n0.497170 0.736916 0.625221 O\n0.997170 0.763084 0.374779 O\n0.625221 0.497170 0.736916 O\n0.763084 0.374779 0.997170 O\n0.736916 0.625221 0.497170 O\n0.236916 0.874779 0.502830 O\n0.736916 0.874779 0.997170 O\n0.997170 0.736916 0.874779 O\n0.874779 0.997170 0.736916 O\n0.625221 0.002830 0.236916 O\n0.497170 0.763084 0.125221 O\n0.125221 0.497170 0.763084 O\n0.502830 0.263084 0.374779 O\n0.002830 0.236916 0.625221 O\n0.374779 0.502830 0.263084 O\n0.236916 0.625221 0.002830 O\n0.263084 0.374779 0.502830 O\n0.763084 0.125221 0.497170 O\n0.492363 0.129366 0.244254 O\n0.244254 0.492363 0.129366 O\n0.129366 0.244254 0.492363 O\n0.370634 0.755746 0.992363 O\n0.744254 0.007637 0.870634 O\n0.870634 0.744254 0.007637 O\n0.255746 0.507637 0.629366 O\n0.755746 0.992363 0.370634 O\n0.629366 0.255746 0.507637 O\n0.992363 0.370634 0.755746 O\n0.507637 0.629366 0.255746 O\n0.007637 0.870634 0.744254 O\n0.507637 0.870634 0.755746 O\n0.755746 0.507637 0.870634 O\n0.870634 0.755746 0.507637 O\n0.629366 0.244254 0.007637 O\n0.255746 0.992363 0.129366 O\n0.129366 0.255746 0.992363 O\n0.744254 0.492363 0.370634 O\n0.244254 0.007637 0.629366 O\n0.370634 0.744254 0.492363 O\n0.007637 0.629366 0.244254 O\n0.492363 0.370634 0.744254 O\n0.992363 0.129366 0.255746 O\n0.269804 0.277108 0.100254 O\n0.100254 0.269804 0.277108 O\n0.277108 0.100254 0.269804 O\n0.222892 0.899745 0.769804 O\n0.600255 0.230196 0.722892 O\n0.722892 0.600255 0.230196 O\n0.399745 0.730196 0.777108 O\n0.899745 0.769804 0.222892 O\n0.777108 0.399745 0.730196 O\n0.769804 0.222892 0.899745 O\n0.730196 0.777108 0.399745 O\n0.230196 0.722892 0.600255 O\n0.730196 0.722892 0.899745 O\n0.899745 0.730196 0.722892 O\n0.722892 0.899745 0.730196 O\n0.777108 0.100254 0.230196 O\n0.399745 0.769804 0.277108 O\n0.277108 0.399745 0.769804 O\n0.600255 0.269804 0.222892 O\n0.100254 0.230196 0.777108 O\n0.222892 0.600255 0.269804 O\n0.230196 0.777108 0.100254 O\n0.269804 0.222892 0.600255 O\n0.769804 0.277108 0.399745 O\n0.234410 0.405867 0.279586 O\n0.279586 0.234410 0.405867 O\n0.405867 0.279586 0.234410 O\n0.094133 0.720414 0.734410 O\n0.779586 0.265590 0.594133 O\n0.594133 0.779586 0.265590 O\n0.220414 0.765590 0.905867 O\n0.720414 0.734410 0.094133 O\n0.905867 0.220414 0.765590 O\n0.734410 0.094133 0.720414 O\n0.765590 0.905867 0.220414 O\n0.265590 0.594133 0.779586 O\n0.765590 0.594133 0.720414 O\n0.720414 0.765590 0.594133 O\n0.594133 0.720414 0.765590 O\n0.905867 0.279586 0.265590 O\n0.220414 0.734410 0.405867 O\n0.405867 0.220414 0.734410 O\n0.779586 0.234410 0.094133 O\n0.279586 0.265590 0.905867 O\n0.094133 0.779586 0.234410 O\n0.265590 0.905867 0.279586 O\n0.234410 0.094133 0.779586 O\n0.734410 0.405867 0.220414 O\n0.346620 0.973904 0.980063 O\n0.980063 0.346620 0.973904 O\n0.973904 0.980063 0.346620 O\n0.526096 0.019937 0.846620 O\n0.480063 0.153380 0.026096 O\n0.026096 0.480063 0.153380 O\n0.519937 0.653380 0.473904 O\n0.019937 0.846620 0.526096 O\n0.473904 0.519937 0.653380 O\n0.846620 0.526096 0.019937 O\n0.653380 0.473904 0.519937 O\n0.153380 0.026096 0.480063 O\n0.653380 0.026096 0.019937 O\n0.019937 0.653380 0.026096 O\n0.026096 0.019937 0.653380 O\n0.473904 0.980063 0.153380 O\n0.519937 0.846620 0.973904 O\n0.973904 0.519937 0.846620 O\n0.480063 0.346620 0.526096 O\n0.980063 0.153380 0.473904 O\n0.526096 0.480063 0.346620 O\n0.153380 0.473904 0.980063 O\n0.346620 0.526096 0.480063 O\n0.846620 0.973904 0.519937 O\n0.153955 0.983128 0.982416 O\n0.982416 0.153955 0.983128 O\n0.983128 0.982416 0.153955 O\n0.516872 0.017584 0.653955 O\n0.482416 0.346045 0.016872 O\n0.016872 0.482416 0.346045 O\n0.517584 0.846045 0.483128 O\n0.017584 0.653955 0.516872 O\n0.483128 0.517584 0.846045 O\n0.653955 0.516872 0.017584 O\n0.846045 0.483128 0.517584 O\n0.346045 0.016872 0.482416 O\n0.846045 0.016872 0.017584 O\n0.017584 0.846045 0.016872 O\n0.016872 0.017584 0.846045 O\n0.483128 0.982416 0.346045 O\n0.517584 0.653955 0.983128 O\n0.983128 0.517584 0.653955 O\n0.482416 0.153955 0.516872 O\n0.982416 0.346045 0.483128 O\n0.516872 0.482416 0.153955 O\n0.346045 0.483128 0.982416 O\n0.153955 0.516872 0.482416 O\n0.653955 0.983128 0.517584 O\n0.251624 0.015904 0.020089 Al\n0.020089 0.251624 0.015904 Al\n0.015904 0.020089 0.251624 Al\n0.484096 0.979911 0.751624 Al\n0.520089 0.248376 0.984096 Al\n0.984096 0.520089 0.248376 Al\n0.479911 0.748376 0.515904 Al\n0.979911 0.751624 0.484096 Al\n0.515904 0.479911 0.748376 Al\n0.751624 0.484096 0.979911 Al\n0.748376 0.515904 0.479911 Al\n0.248376 0.984096 0.520089 Al\n0.748376 0.984096 0.979911 Al\n0.979911 0.748376 0.984096 Al\n0.984096 0.979911 0.748376 Al\n0.515904 0.020089 0.248376 Al\n0.479911 0.751624 0.015904 Al\n0.015904 0.479911 0.751624 Al\n0.520089 0.251624 0.484096 Al\n0.020089 0.248376 0.515904 Al\n0.484096 0.520089 0.251624 Al\n0.248376 0.515904 0.020089 Al\n0.251624 0.484096 0.520089 Al\n0.751624 0.015904 0.479911 Al\n0.238600 0.233955 0.004126 Al\n0.004126 0.238600 0.233955 Al\n0.233955 0.004126 0.238600 Al\n0.266045 0.995874 0.738600 Al\n0.504126 0.261400 0.766045 Al\n0.766045 0.504126 0.261400 Al\n0.495874 0.761400 0.733955 Al\n0.995874 0.738600 0.266045 Al\n0.733955 0.495874 0.761400 Al\n0.738600 0.266045 0.995874 Al\n0.761400 0.733955 0.495874 Al\n0.261400 0.766045 0.504126 Al\n0.761400 0.766045 0.995874 Al\n0.995874 0.761400 0.766045 Al\n0.766045 0.995874 0.761400 Al\n0.733955 0.004126 0.261400 Al\n0.495874 0.738600 0.233955 Al\n0.233955 0.495874 0.738600 Al\n0.504126 0.238600 0.266045 Al\n0.004126 0.261400 0.733955 Al\n0.266045 0.504126 0.238600 Al\n0.261400 0.733955 0.004126 Al\n0.238600 0.266045 0.504126 Al\n0.738600 0.233955 0.495874 Al\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.252272 0.252272 0.252272 Sr\n0.247728 0.747728 0.752272 Sr\n0.752272 0.247728 0.747728 Sr\n0.747728 0.752272 0.247728 Sr\n0.747728 0.747728 0.747728 Sr\n0.752272 0.252272 0.247728 Sr\n0.247728 0.752272 0.252272 Sr\n0.252272 0.247728 0.752272 Sr\n0.375632 0.375632 0.375632 Sr\n0.124368 0.624368 0.875632 Sr\n0.875632 0.124368 0.624368 Sr\n0.624368 0.875632 0.124368 Sr\n0.624368 0.624368 0.624368 Sr\n0.875632 0.375632 0.124368 Sr\n0.124368 0.875632 0.375632 Sr\n0.375632 0.124368 0.875632 Sr\n0.134670 0.375428 0.131721 Sr\n0.131721 0.134670 0.375428 Sr\n0.375428 0.131721 0.134670 Sr\n0.124572 0.868279 0.634670 Sr\n0.631721 0.365330 0.624572 Sr\n0.624572 0.631721 0.365330 Sr\n0.368279 0.865330 0.875428 Sr\n0.868279 0.634670 0.124572 Sr\n0.875428 0.368279 0.865330 Sr\n0.634670 0.124572 0.868279 Sr\n0.865330 0.875428 0.368279 Sr\n0.365330 0.624572 0.631721 Sr\n0.865330 0.624572 0.868279 Sr\n0.868279 0.865330 0.624572 Sr\n0.624572 0.868279 0.865330 Sr\n0.875428 0.131721 0.365330 Sr\n0.368279 0.634670 0.375428 Sr\n0.375428 0.368279 0.634670 Sr\n0.631721 0.134670 0.124572 Sr\n0.131721 0.365330 0.875428 Sr\n0.124572 0.631721 0.134670 Sr\n0.365330 0.875428 0.131721 Sr\n0.134670 0.124572 0.631721 Sr\n0.634670 0.375428 0.368279 Sr\n0.380139 0.384046 0.124743 Sr\n0.124743 0.380139 0.384046 Sr\n0.384046 0.124743 0.380139 Sr\n0.115954 0.875257 0.880139 Sr\n0.624743 0.119861 0.615954 Sr\n0.615954 0.624743 0.119861 Sr\n0.375257 0.619861 0.884046 Sr\n0.875257 0.880139 0.115954 Sr\n0.884046 0.375257 0.619861 Sr\n0.880139 0.115954 0.875257 Sr\n0.619861 0.884046 0.375257 Sr\n0.119861 0.615954 0.624743 Sr\n0.619861 0.615954 0.875257 Sr\n0.875257 0.619861 0.615954 Sr\n0.615954 0.875257 0.619861 Sr\n0.884046 0.124743 0.119861 Sr\n0.375257 0.880139 0.384046 Sr\n0.384046 0.375257 0.880139 Sr\n0.624743 0.380139 0.115954 Sr\n0.124743 0.119861 0.884046 Sr\n0.115954 0.624743 0.380139 Sr\n0.119861 0.884046 0.124743 Sr\n0.380139 0.115954 0.624743 Sr\n0.880139 0.384046 0.375257 Sr\n",
"nsites": 264,
"nelements": 3,
"elements": [
"O",
"Al",
"Sr"
],
"chemical_system": "Al-O-Sr",
"density": 4.016682390597946,
"density_atomic": 0.06445415223259401,
"volume": 4095.934720346799,
"volume_molar": 9.343293723371085,
"formula_full": "Sr72 Al48 O144",
"formula_reduced": "Sr3Al2O6",
"formula_anonymous": "A2B3C6",
"energy": -1896.49520365,
"energy_per_atom": -7.183693953219697,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1797.56720365,
"band_gap": 4.2291,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0037027,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.119000Z",
"spacegroup": 205
},
{
"id": "mp-1176934",
"created_at": "2022-09-04T14:39:16.968072Z",
"structure_string": "Li12 Sb2 S4\n1.0\n2.522418 10.531192 0.000000\n-2.522418 10.531192 0.000000\n0.000000 0.148752 6.523003\nLi Sb S\n12 2 4\ndirect\n0.338946 0.531993 0.126276 Li\n0.531993 0.338946 0.626276 Li\n0.905725 0.847064 0.423053 Li\n0.847064 0.905725 0.923053 Li\n0.348681 0.204387 0.367860 Li\n0.204387 0.348681 0.867860 Li\n0.795613 0.651319 0.132140 Li\n0.651319 0.795613 0.632140 Li\n0.152936 0.094275 0.076947 Li\n0.094275 0.152936 0.576947 Li\n0.468007 0.661054 0.373724 Li\n0.661054 0.468007 0.873724 Li\n0.908082 0.091918 0.250000 Sb\n0.091918 0.908082 0.750000 Sb\n0.088802 0.565726 0.158744 S\n0.565726 0.088802 0.658744 S\n0.434274 0.911198 0.341256 S\n0.911198 0.434274 0.841256 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 2.1805048184073827,
"density_atomic": 0.05193980844332702,
"volume": 346.55499393380137,
"volume_molar": 11.594460858612766,
"formula_full": "Li12 Sb2 S4",
"formula_reduced": "Li6SbS2",
"formula_anonymous": "AB2C6",
"energy": -67.60576526,
"energy_per_atom": -3.755875847777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.20976526,
"band_gap": 0.7987000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.809000Z",
"spacegroup": 15
},
{
"id": "mp-23879",
"created_at": "2022-09-04T14:39:16.973822Z",
"structure_string": "Ca1 H2 O2\n1.0\n1.809817 -3.134695 0.000000\n1.809817 3.134695 0.000000\n0.000000 0.000000 4.933917\nCa H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.569104 H\n0.333333 0.666667 0.430896 H\n0.666667 0.333333 0.766551 O\n0.333333 0.666667 0.233449 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"H",
"O"
],
"chemical_system": "Ca-H-O",
"density": 2.197721272236623,
"density_atomic": 0.08931372746423097,
"volume": 55.98243564520848,
"volume_molar": 6.742682150861738,
"formula_full": "Ca1 H2 O2",
"formula_reduced": "Ca(HO)2",
"formula_anonymous": "AB2C2",
"energy": -29.51535208,
"energy_per_atom": -5.903070416,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.14135208,
"band_gap": 4.1202000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.295000Z",
"spacegroup": 164
},
{
"id": "mp-1175912",
"created_at": "2022-09-04T14:39:16.975219Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.920443 0.000000 0.000000\n-1.366208 4.937199 0.000000\n-1.234099 -1.534977 20.126522\nLi Mn Co O\n9 2 5 16\ndirect\n0.076057 0.319205 0.816111 Li\n0.691126 0.442274 0.939635 Li\n0.308874 0.557726 0.060365 Li\n0.923943 0.680795 0.183889 Li\n0.587218 0.822343 0.319776 Li\n0.192040 0.920146 0.444777 Li\n0.807960 0.079854 0.555223 Li\n0.412782 0.177657 0.680224 Li\n0.500000 0.500000 0.500000 Li\n0.738529 0.746747 0.751007 Mn\n0.261471 0.253253 0.248993 Mn\n0.379120 0.874055 0.877102 Co\n0.000000 0.000000 0.000000 Co\n0.620880 0.125945 0.122898 Co\n0.878557 0.365509 0.385565 Co\n0.121443 0.634491 0.614435 Co\n0.371649 0.997021 0.782645 O\n0.058045 0.137853 0.909246 O\n0.643339 0.265444 0.033088 O\n0.295814 0.384404 0.158677 O\n0.887538 0.496795 0.274554 O\n0.509706 0.628432 0.400771 O\n0.158767 0.787003 0.537608 O\n0.763174 0.881805 0.665453 O\n0.704186 0.615596 0.841323 O\n0.356661 0.734556 0.966912 O\n0.941955 0.862147 0.090754 O\n0.628351 0.002979 0.217355 O\n0.236826 0.118195 0.334547 O\n0.841233 0.212997 0.462392 O\n0.490294 0.371568 0.599229 O\n0.112462 0.503205 0.725446 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.137044341865363,
"density_atomic": 0.1102686047395358,
"volume": 290.2004616417051,
"volume_molar": 5.461337589447902,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.07410307,
"energy_per_atom": -6.5023157209375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.55610307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0001797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.024000Z",
"spacegroup": 2
},
{
"id": "mp-557563",
"created_at": "2022-09-04T14:39:16.983386Z",
"structure_string": "Mo2 Pb6 Cl4 O10\n1.0\n2.843388 -6.680642 0.000000\n2.843388 6.680642 0.000000\n0.000000 0.000000 11.215202\nMo Pb Cl O\n2 6 4 10\ndirect\n0.765840 0.234160 0.250000 Mo\n0.234160 0.765840 0.750000 Mo\n0.652584 0.347416 0.531256 Pb\n0.347416 0.652584 0.031256 Pb\n0.652584 0.347416 0.968744 Pb\n0.898354 0.101646 0.750000 Pb\n0.347416 0.652584 0.468744 Pb\n0.101646 0.898354 0.250000 Pb\n0.522028 0.477972 0.250000 Cl\n0.000000 0.000000 0.500000 Cl\n0.477972 0.522028 0.750000 Cl\n0.000000 0.000000 0.000000 Cl\n0.495928 0.037032 0.369409 O\n0.037032 0.495928 0.630591 O\n0.504072 0.962968 0.869409 O\n0.504072 0.962968 0.630591 O\n0.105150 0.894850 0.750000 O\n0.037032 0.495928 0.869409 O\n0.495928 0.037032 0.130591 O\n0.962968 0.504072 0.369409 O\n0.894850 0.105150 0.250000 O\n0.962968 0.504072 0.130591 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Mo",
"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-Mo-O-Pb",
"density": 6.769069769417998,
"density_atomic": 0.05163346365594693,
"volume": 426.08026737455043,
"volume_molar": 11.663251569036266,
"formula_full": "Mo2 Pb6 Cl4 O10",
"formula_reduced": "MoPb3Cl2O5",
"formula_anonymous": "AB2C3D5",
"energy": -139.77293318,
"energy_per_atom": -6.353315144545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.04293318,
"band_gap": 2.1981999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018452,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.332000Z",
"spacegroup": 63
},
{
"id": "mp-1041175",
"created_at": "2022-09-04T14:39:16.884338Z",
"structure_string": "Zn2 Ag6 P6 O26\n1.0\n6.445711 0.000000 0.000000\n0.000000 7.887188 0.000000\n0.000000 1.320296 10.692262\nZn Ag P O\n2 6 6 26\ndirect\n0.750000 0.395504 0.144123 Zn\n0.250000 0.604496 0.855877 Zn\n0.250000 0.671453 0.219676 Ag\n0.750000 0.328547 0.780324 Ag\n0.250000 0.255176 0.433957 Ag\n0.500000 0.000000 0.000000 Ag\n0.750000 0.744824 0.566043 Ag\n0.000000 0.000000 0.000000 Ag\n0.250000 0.775183 0.501207 P\n0.750000 0.224817 0.498793 P\n0.250000 0.260870 0.756993 P\n0.750000 0.739130 0.243007 P\n0.750000 0.668722 0.881795 P\n0.250000 0.331278 0.118205 P\n0.750000 0.611571 0.746916 O\n0.567950 0.249649 0.402572 O\n0.250000 0.192829 0.630151 O\n0.540751 0.765721 0.892101 O\n0.750000 0.377571 0.578589 O\n0.750000 0.110165 0.908361 O\n0.250000 0.622429 0.421411 O\n0.040751 0.234279 0.107899 O\n0.250000 0.940226 0.413154 O\n0.750000 0.059774 0.586846 O\n0.071555 0.387882 0.781797 O\n0.250000 0.889835 0.091639 O\n0.571555 0.612118 0.218203 O\n0.750000 0.499371 0.969439 O\n0.750000 0.807171 0.369849 O\n0.459249 0.234279 0.107899 O\n0.932050 0.249649 0.402572 O\n0.432050 0.750351 0.597428 O\n0.428445 0.387882 0.781797 O\n0.250000 0.388429 0.253084 O\n0.750000 0.897390 0.143542 O\n0.250000 0.102610 0.856458 O\n0.928445 0.612118 0.218203 O\n0.959249 0.765721 0.892101 O\n0.067950 0.750351 0.597428 O\n0.250000 0.500629 0.030561 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Zn",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-O-P-Zn",
"density": 4.215214446662899,
"density_atomic": 0.07358636950270966,
"volume": 543.5789300425683,
"volume_molar": 8.183772077216348,
"formula_full": "Zn2 Ag6 P6 O26",
"formula_reduced": "ZnAg3P3O13",
"formula_anonymous": "AB3C3D13",
"energy": -245.63669155,
"energy_per_atom": -6.14091728875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.77469155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9459145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.383000Z",
"spacegroup": 11
},
{
"id": "mp-1028642",
"created_at": "2022-09-04T14:39:16.901978Z",
"structure_string": "Mo1 W3 Se6 S2\n1.0\n1.644882 -2.849018 0.000000\n1.644882 2.849018 0.000000\n0.000000 0.000000 37.893927\nMo W Se S\n1 3 6 2\ndirect\n0.666667 0.333333 0.281799 Mo\n0.333333 0.666667 0.093893 W\n0.333333 0.666667 0.469667 W\n0.666667 0.333333 0.657535 W\n0.333333 0.666667 0.326299 Se\n0.333333 0.666667 0.702275 Se\n0.666667 0.333333 0.049191 Se\n0.666667 0.333333 0.138657 Se\n0.333333 0.666667 0.237315 Se\n0.333333 0.666667 0.612792 Se\n0.666667 0.333333 0.429022 S\n0.666667 0.333333 0.510305 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 5.541995265862785,
"density_atomic": 0.033787160511726894,
"volume": 355.1645009007201,
"volume_molar": 17.823755144827363,
"formula_full": "Mo1 W3 Se6 S2",
"formula_reduced": "MoW3(Se3S)2",
"formula_anonymous": "AB2C3D6",
"energy": -90.49851586,
"energy_per_atom": -7.541542988333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.66051586,
"band_gap": 0.6557000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.571000Z",
"spacegroup": 156
},
{
"id": "mp-753765",
"created_at": "2022-09-04T14:39:16.903726Z",
"structure_string": "Li8 Cr6 Ni2 O16\n1.0\n5.122413 0.000000 0.000000\n1.707144 5.659747 0.000000\n2.542399 2.309963 10.079940\nLi Cr Ni O\n8 6 2 16\ndirect\n0.495708 0.316707 0.625223 Li\n0.503582 0.932984 0.875605 Li\n0.504292 0.683293 0.374777 Li\n0.496418 0.067016 0.124395 Li\n0.498500 0.809086 0.626291 Li\n0.500986 0.440980 0.874522 Li\n0.501500 0.190914 0.373709 Li\n0.499014 0.559020 0.125478 Li\n0.001426 0.124694 0.749997 Cr\n0.000000 0.500000 0.500000 Cr\n0.998574 0.875306 0.250003 Cr\n0.999690 0.251892 0.000562 Cr\n0.000000 0.000000 0.500000 Cr\n0.000310 0.748108 0.999438 Cr\n0.999555 0.624778 0.750447 Ni\n0.000445 0.375222 0.249553 Ni\n0.773033 0.720905 0.184414 O\n0.227001 0.540784 0.316246 O\n0.772999 0.459216 0.683754 O\n0.226967 0.279095 0.815586 O\n0.224670 0.911603 0.065702 O\n0.775330 0.088397 0.934298 O\n0.772243 0.838635 0.436502 O\n0.225635 0.662613 0.562591 O\n0.772214 0.209330 0.184659 O\n0.225588 0.029416 0.316593 O\n0.774412 0.970584 0.683407 O\n0.227786 0.790670 0.815341 O\n0.770846 0.588585 0.938074 O\n0.774365 0.337387 0.437409 O\n0.229154 0.411415 0.061926 O\n0.227757 0.161365 0.563498 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 4.20986789382964,
"density_atomic": 0.10950158925284148,
"volume": 292.23320153017437,
"volume_molar": 5.499592107375491,
"formula_full": "Li8 Cr6 Ni2 O16",
"formula_reduced": "Li4Cr3NiO8",
"formula_anonymous": "AB3C4D8",
"energy": -233.68168756,
"energy_per_atom": -7.30255273625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.61368756,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0020776,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.690000Z",
"spacegroup": 2
},
{
"id": "mp-1173931",
"created_at": "2022-09-04T14:39:16.922635Z",
"structure_string": "Li6 Mn2 Co4 O12\n1.0\n2.956942 0.173962 0.707446\n-0.794046 5.811697 1.371175\n-2.121686 -5.835911 10.802162\nLi Mn Co O\n6 2 4 12\ndirect\n0.000003 0.166659 0.333332 Li\n0.500001 0.666673 0.833335 Li\n0.998742 0.502719 0.002259 Li\n0.498719 0.002710 0.502249 Li\n0.501280 0.330634 0.164411 Li\n0.001264 0.830624 0.664407 Li\n0.500085 0.166661 0.833328 Mn\n0.999928 0.666626 0.333337 Mn\n0.505860 0.499653 0.500520 Co\n0.494132 0.833683 0.166162 Co\n0.005899 0.999675 0.000505 Co\n0.994111 0.333680 0.666162 Co\n0.008374 0.735485 0.492486 O\n0.508413 0.235499 0.992463 O\n0.991603 0.597849 0.174195 O\n0.491606 0.097835 0.674184 O\n0.002293 0.069727 0.158630 O\n0.502206 0.569708 0.658631 O\n0.497797 0.763638 0.008034 O\n0.997707 0.263618 0.508039 O\n0.475900 0.903022 0.324974 O\n0.976042 0.403049 0.824973 O\n0.524028 0.430273 0.341699 O\n0.024007 0.930299 0.841685 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.327206935937694,
"density_atomic": 0.10797059962224675,
"volume": 222.2827332993243,
"volume_molar": 5.577574618525293,
"formula_full": "Li6 Mn2 Co4 O12",
"formula_reduced": "Li3Mn(CoO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -160.97545845000002,
"energy_per_atom": -6.707310768750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.84345845,
"band_gap": 0.0695000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.584000Z",
"spacegroup": 2
},
{
"id": "mp-864994",
"created_at": "2022-09-04T14:39:16.922153Z",
"structure_string": "Dy2 Hg6\n1.0\n3.338658 -5.782726 0.000000\n3.338658 5.782726 0.000000\n0.000000 0.000000 5.004618\nDy Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n0.166371 0.332741 0.250000 Hg\n0.667259 0.833629 0.250000 Hg\n0.166371 0.833629 0.250000 Hg\n0.833629 0.667259 0.750000 Hg\n0.332741 0.166371 0.750000 Hg\n0.833629 0.166371 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Dy",
"Hg"
],
"chemical_system": "Dy-Hg",
"density": 13.134708163076818,
"density_atomic": 0.041398490809219035,
"volume": 193.2437594613589,
"volume_molar": 14.546764005848566,
"formula_full": "Dy2 Hg6",
"formula_reduced": "DyHg3",
"formula_anonymous": "AB3",
"energy": -13.82620095,
"energy_per_atom": -1.72827511875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.82620095,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004249,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.078000Z",
"spacegroup": 194
},
{
"id": "mp-1223645",
"created_at": "2022-09-04T14:39:16.943741Z",
"structure_string": "La12 Ga6 Co22\n1.0\n-4.060101 4.060101 11.336316\n4.060101 -4.060101 11.336316\n4.060101 4.060101 -11.336316\nLa Ga Co\n12 6 22\ndirect\n0.600880 0.600880 0.000000 La\n0.100880 0.100880 0.000000 La\n0.397568 0.397568 0.000000 La\n0.897568 0.897568 0.000000 La\n0.483685 0.983685 0.831835 La\n0.151849 0.651849 0.168165 La\n0.983685 0.151849 0.500000 La\n0.651849 0.483685 0.500000 La\n0.517145 0.017145 0.159780 La\n0.857365 0.357365 0.840220 La\n0.017145 0.857365 0.500000 La\n0.357365 0.517145 0.500000 La\n0.249474 0.249474 0.000000 Ga\n0.749474 0.749474 0.000000 Ga\n0.213212 0.713212 0.743451 Ga\n0.969761 0.469761 0.256549 Ga\n0.713212 0.969761 0.500000 Ga\n0.469761 0.213212 0.500000 Ga\n0.497591 0.997591 0.500000 Co\n0.997591 0.497591 0.500000 Co\n0.622113 0.122113 0.858514 Co\n0.263599 0.763599 0.141486 Co\n0.122113 0.263599 0.500000 Co\n0.763599 0.622113 0.500000 Co\n0.383246 0.883246 0.153368 Co\n0.729878 0.229878 0.846632 Co\n0.883246 0.729878 0.500000 Co\n0.229878 0.383246 0.500000 Co\n0.564329 0.709156 0.277624 Co\n0.431532 0.286705 0.722376 Co\n0.064329 0.786705 0.855173 Co\n0.931532 0.209156 0.144827 Co\n0.286705 0.564329 0.855173 Co\n0.709156 0.431532 0.144827 Co\n0.209156 0.064329 0.277624 Co\n0.786705 0.931532 0.722376 Co\n0.797555 0.297555 0.274201 Co\n0.023355 0.523355 0.725799 Co\n0.297555 0.023355 0.500000 Co\n0.523355 0.797555 0.500000 Co\n",
"nsites": 40,
"nelements": 3,
"elements": [
"La",
"Ga",
"Co"
],
"chemical_system": "Co-Ga-La",
"density": 7.512472981119293,
"density_atomic": 0.053512394174229545,
"volume": 747.4903826908788,
"volume_molar": 11.25373075327685,
"formula_full": "La12 Ga6 Co22",
"formula_reduced": "La6Ga3Co11",
"formula_anonymous": "A3B6C11",
"energy": -242.67317483,
"energy_per_atom": -6.06682937075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.67317483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.7802456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.291000Z",
"spacegroup": 108
}
]
}