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=-id&page=11505",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=11503",
"results": [
{
"id": "mp-1041863",
"created_at": "2022-09-04T14:39:24.450274Z",
"structure_string": "Mn8 Zn8 Si16 O48\n1.0\n5.339660 0.000000 0.000000\n0.000000 9.207512 0.000000\n0.000000 0.000000 18.770252\nMn Zn Si O\n8 8 16 48\ndirect\n0.379897 0.988138 0.876832 Mn\n0.620103 0.011862 0.123168 Mn\n0.879897 0.011862 0.623168 Mn\n0.120103 0.988138 0.376832 Mn\n0.379897 0.488138 0.623168 Mn\n0.620103 0.511862 0.376832 Mn\n0.879897 0.511862 0.876832 Mn\n0.120103 0.488138 0.123168 Mn\n0.616155 0.148075 0.375126 Zn\n0.383845 0.851925 0.624874 Zn\n0.616155 0.648075 0.124874 Zn\n0.116155 0.851925 0.124874 Zn\n0.883845 0.148075 0.875126 Zn\n0.383845 0.351925 0.875126 Zn\n0.116155 0.351925 0.375126 Zn\n0.883845 0.648075 0.624874 Zn\n0.562461 0.662001 0.771359 Si\n0.707792 0.835224 0.475337 Si\n0.792208 0.835224 0.975337 Si\n0.937539 0.162001 0.228641 Si\n0.062461 0.337999 0.728641 Si\n0.437539 0.837999 0.271359 Si\n0.207792 0.664776 0.475337 Si\n0.707792 0.335224 0.024663 Si\n0.792208 0.335224 0.524663 Si\n0.937539 0.662001 0.271359 Si\n0.437539 0.337999 0.228641 Si\n0.562461 0.162001 0.728641 Si\n0.292208 0.164776 0.524663 Si\n0.062461 0.837999 0.771359 Si\n0.292208 0.664776 0.975337 Si\n0.207792 0.164776 0.024663 Si\n0.936317 0.504713 0.309856 O\n0.290756 0.016451 0.064586 O\n0.063683 0.495287 0.690144 O\n0.707280 0.338094 0.937120 O\n0.207280 0.161906 0.937120 O\n0.919209 0.210909 0.050828 O\n0.942567 0.662925 0.183999 O\n0.057433 0.837075 0.683999 O\n0.707280 0.838094 0.562880 O\n0.942567 0.162925 0.316001 O\n0.436317 0.495287 0.190144 O\n0.792720 0.338094 0.437120 O\n0.709244 0.983549 0.935414 O\n0.442567 0.837075 0.183999 O\n0.563683 0.004713 0.690144 O\n0.290756 0.516451 0.435414 O\n0.436317 0.995287 0.309856 O\n0.169066 0.765940 0.300829 O\n0.330934 0.765940 0.800829 O\n0.580791 0.710909 0.949172 O\n0.792720 0.838094 0.062880 O\n0.557433 0.662925 0.683999 O\n0.790756 0.483549 0.064586 O\n0.169066 0.265940 0.199171 O\n0.292720 0.161906 0.437120 O\n0.557433 0.162925 0.816001 O\n0.709244 0.483549 0.564586 O\n0.207280 0.661906 0.562880 O\n0.209244 0.516451 0.935414 O\n0.669066 0.734060 0.300829 O\n0.063683 0.995287 0.809856 O\n0.830934 0.734060 0.800829 O\n0.830934 0.234060 0.699171 O\n0.790756 0.983549 0.435414 O\n0.292720 0.661906 0.062880 O\n0.209244 0.016451 0.564586 O\n0.330934 0.265940 0.699171 O\n0.080791 0.789091 0.949172 O\n0.419209 0.789091 0.449172 O\n0.669066 0.234060 0.199171 O\n0.419209 0.289091 0.050828 O\n0.580791 0.210909 0.550828 O\n0.080791 0.289091 0.550828 O\n0.442567 0.337075 0.316001 O\n0.563683 0.504713 0.809856 O\n0.919209 0.710909 0.449172 O\n0.057433 0.337075 0.816001 O\n0.936317 0.004713 0.190144 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mn",
"Zn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si-Zn",
"density": 3.922858207887908,
"density_atomic": 0.08668899851377154,
"volume": 922.8391303573669,
"volume_molar": 6.946833927310066,
"formula_full": "Mn8 Zn8 Si16 O48",
"formula_reduced": "MnZn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -623.90296218,
"energy_per_atom": -7.79878702725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -577.58296218,
"band_gap": 2.6174000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0002343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.157000Z",
"spacegroup": 61
},
{
"id": "mp-1041862",
"created_at": "2022-09-04T14:46:02.381869Z",
"structure_string": "Mg8 Cr8 Si16 O48\n1.0\n5.318416 0.000000 0.000000\n0.000000 9.098214 0.000000\n0.000000 0.000000 18.605517\nMg Cr Si O\n8 8 16 48\ndirect\n0.617294 0.152235 0.375367 Mg\n0.382706 0.847765 0.624633 Mg\n0.617294 0.652235 0.124633 Mg\n0.117294 0.847765 0.124633 Mg\n0.882706 0.152235 0.875367 Mg\n0.382706 0.347765 0.875367 Mg\n0.117294 0.347765 0.375367 Mg\n0.882706 0.652235 0.624633 Mg\n0.375998 0.981155 0.876319 Cr\n0.624002 0.018845 0.123681 Cr\n0.875998 0.018845 0.623681 Cr\n0.124002 0.981155 0.376319 Cr\n0.375998 0.481155 0.623681 Cr\n0.624002 0.518845 0.376319 Cr\n0.875998 0.518845 0.876319 Cr\n0.124002 0.481155 0.123681 Cr\n0.563586 0.661760 0.771734 Si\n0.713827 0.836766 0.475736 Si\n0.786173 0.836766 0.975736 Si\n0.936414 0.161760 0.228266 Si\n0.063586 0.338240 0.728266 Si\n0.436414 0.838240 0.271734 Si\n0.213827 0.663234 0.475736 Si\n0.713827 0.336766 0.024264 Si\n0.786173 0.336766 0.524264 Si\n0.936414 0.661760 0.271734 Si\n0.436414 0.338240 0.228266 Si\n0.563586 0.161760 0.728266 Si\n0.286173 0.163234 0.524264 Si\n0.063586 0.838240 0.771734 Si\n0.286173 0.663234 0.975736 Si\n0.213827 0.163234 0.024264 Si\n0.937032 0.503209 0.311693 O\n0.293831 0.014059 0.066010 O\n0.062968 0.496791 0.688307 O\n0.711103 0.337678 0.936131 O\n0.211103 0.162322 0.936131 O\n0.924320 0.210470 0.050949 O\n0.940832 0.667074 0.184543 O\n0.059168 0.832926 0.684543 O\n0.711103 0.837678 0.563869 O\n0.940832 0.167074 0.315457 O\n0.437032 0.496791 0.188307 O\n0.788897 0.337678 0.436131 O\n0.706169 0.985941 0.933990 O\n0.440832 0.832926 0.184543 O\n0.562968 0.003209 0.688307 O\n0.293831 0.514059 0.433990 O\n0.437032 0.996791 0.311693 O\n0.164834 0.768961 0.303370 O\n0.335166 0.768961 0.803370 O\n0.575680 0.710470 0.949051 O\n0.788897 0.837678 0.063869 O\n0.559168 0.667074 0.684543 O\n0.793831 0.485941 0.066010 O\n0.164834 0.268961 0.196630 O\n0.288897 0.162322 0.436131 O\n0.559168 0.167074 0.815457 O\n0.706169 0.485941 0.566010 O\n0.211103 0.662322 0.563869 O\n0.206169 0.514059 0.933990 O\n0.664834 0.731039 0.303370 O\n0.062968 0.996791 0.811693 O\n0.835166 0.731039 0.803370 O\n0.835166 0.231039 0.696630 O\n0.793831 0.985941 0.433990 O\n0.288897 0.662322 0.063869 O\n0.206169 0.014059 0.566010 O\n0.335166 0.268961 0.696630 O\n0.075680 0.789530 0.949051 O\n0.424320 0.789530 0.449051 O\n0.664834 0.231039 0.196630 O\n0.424320 0.289530 0.050949 O\n0.575680 0.210470 0.550949 O\n0.075680 0.289530 0.550949 O\n0.440832 0.332926 0.315457 O\n0.562968 0.503209 0.811693 O\n0.924320 0.710470 0.449051 O\n0.059168 0.332926 0.815457 O\n0.937032 0.003209 0.188307 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Mg-O-Si",
"density": 3.371205449911839,
"density_atomic": 0.08886071277775326,
"volume": 900.2853735833235,
"volume_molar": 6.77705655485995,
"formula_full": "Mg8 Cr8 Si16 O48",
"formula_reduced": "MgCr(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -652.8241756399998,
"energy_per_atom": -8.160302195499998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -603.85617564,
"band_gap": 2.3232,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0001929,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.030000Z",
"spacegroup": 61
},
{
"id": "mp-1041860",
"created_at": "2022-09-04T14:46:07.115667Z",
"structure_string": "Te2 W4 O16\n1.0\n5.748535 0.000000 0.000000\n0.000000 5.279015 0.000000\n0.000000 4.034788 10.140982\nTe W O\n2 4 16\ndirect\n0.403818 0.500000 0.750000 Te\n0.596182 0.500000 0.250000 Te\n0.153187 0.249642 0.509563 W\n0.153187 0.750358 0.990437 W\n0.846813 0.750358 0.490437 W\n0.846813 0.249642 0.009563 W\n0.389894 0.719224 0.882234 O\n0.389894 0.280776 0.617766 O\n0.610106 0.280776 0.117766 O\n0.610106 0.719224 0.382234 O\n0.874934 0.138230 0.409911 O\n0.874934 0.861770 0.090089 O\n0.125066 0.861770 0.590089 O\n0.125066 0.138230 0.909911 O\n0.637328 0.266488 0.865756 O\n0.637328 0.733512 0.634244 O\n0.362672 0.733512 0.134244 O\n0.362672 0.266488 0.365756 O\n0.922810 0.639002 0.892530 O\n0.077190 0.360998 0.107470 O\n0.922810 0.360998 0.607470 O\n0.077190 0.639002 0.392530 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Te",
"W",
"O"
],
"chemical_system": "O-Te-W",
"density": 6.726185680054342,
"density_atomic": 0.07148790879678793,
"volume": 307.74434964292163,
"volume_molar": 8.423999052928773,
"formula_full": "Te2 W4 O16",
"formula_reduced": "Te(WO4)2",
"formula_anonymous": "AB2C8",
"energy": -179.19731313,
"energy_per_atom": -8.145332415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.45331313,
"band_gap": 2.1774,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.475000Z",
"spacegroup": 13
},
{
"id": "mp-1041859",
"created_at": "2022-09-04T14:48:24.797936Z",
"structure_string": "Al2 Fe6 F30\n1.0\n10.973228 0.000000 0.000000\n0.000000 5.950124 0.000000\n0.000000 2.425639 8.933151\nAl Fe F\n2 6 30\ndirect\n0.750000 0.438295 0.758759 Al\n0.250000 0.561705 0.241241 Al\n0.500000 0.000000 0.500000 Fe\n0.497930 0.013290 0.165021 Fe\n0.502070 0.986710 0.834979 Fe\n0.000000 0.000000 0.500000 Fe\n0.002070 0.013290 0.165021 Fe\n0.997930 0.986710 0.834979 Fe\n0.750000 0.579538 0.575775 F\n0.750000 0.639219 0.222037 F\n0.750000 0.596432 0.884426 F\n0.250000 0.420462 0.424225 F\n0.250000 0.403568 0.115574 F\n0.250000 0.360781 0.777963 F\n0.413665 0.128516 0.646546 F\n0.401665 0.121543 0.317682 F\n0.409460 0.126358 0.972922 F\n0.586335 0.871484 0.353454 F\n0.590540 0.873642 0.027078 F\n0.598335 0.878457 0.682318 F\n0.089913 0.747383 0.547138 F\n0.121998 0.744172 0.209239 F\n0.090092 0.728248 0.876980 F\n0.910087 0.252617 0.452862 F\n0.909908 0.271752 0.123020 F\n0.878002 0.255828 0.790761 F\n0.589913 0.252617 0.452862 F\n0.590092 0.271752 0.123020 F\n0.621998 0.255828 0.790761 F\n0.410087 0.747383 0.547138 F\n0.378002 0.744172 0.209239 F\n0.409908 0.728248 0.876980 F\n0.086335 0.128516 0.646546 F\n0.098335 0.121543 0.317682 F\n0.090540 0.126358 0.972922 F\n0.913665 0.871484 0.353454 F\n0.909460 0.873642 0.027078 F\n0.901665 0.878457 0.682318 F\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Al",
"Fe",
"F"
],
"chemical_system": "Al-F-Fe",
"density": 2.730209010004965,
"density_atomic": 0.06515061236087294,
"volume": 583.2638961168292,
"volume_molar": 9.243413901688324,
"formula_full": "Al2 Fe6 F30",
"formula_reduced": "AlFe3F15",
"formula_anonymous": "AB3C15",
"energy": -203.67232005,
"energy_per_atom": -5.359797896052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.27632005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:25.584000Z",
"spacegroup": 11
},
{
"id": "mp-1041857",
"created_at": "2022-09-04T14:41:50.807693Z",
"structure_string": "Mg6 Cu6 Mo12 O42\n1.0\n8.866769 0.000000 0.000000\n0.000000 9.316829 -1.273802\n0.000000 -0.900049 11.130595\nMg Cu Mo O\n6 6 12 42\ndirect\n0.424970 0.154287 0.578703 Mg\n0.925317 0.500000 0.750000 Mg\n0.424970 0.845713 0.921297 Mg\n0.074683 0.500000 0.250000 Mg\n0.575030 0.845713 0.421297 Mg\n0.575030 0.154287 0.078703 Mg\n0.929534 0.815582 0.409453 Cu\n0.070466 0.184418 0.590547 Cu\n0.436709 0.500000 0.250000 Cu\n0.929534 0.184418 0.090547 Cu\n0.563291 0.500000 0.750000 Cu\n0.070466 0.815582 0.909453 Cu\n0.242202 0.201588 0.293215 Mo\n0.755578 0.123116 0.372523 Mo\n0.244422 0.123116 0.872523 Mo\n0.757798 0.201588 0.793215 Mo\n0.263840 0.534732 0.959293 Mo\n0.755578 0.876884 0.127477 Mo\n0.736160 0.534732 0.459293 Mo\n0.244422 0.876884 0.627477 Mo\n0.263840 0.465268 0.540707 Mo\n0.736160 0.465268 0.040707 Mo\n0.757798 0.798412 0.706785 Mo\n0.242202 0.798412 0.206785 Mo\n0.753344 0.219972 0.971265 O\n0.760200 0.891526 0.310453 O\n0.811901 0.000000 0.750000 O\n0.915179 0.452391 0.110100 O\n0.422704 0.917862 0.555842 O\n0.922561 0.273031 0.718299 O\n0.293706 0.338932 0.913778 O\n0.084821 0.452391 0.610100 O\n0.736282 0.445244 0.865688 O\n0.422704 0.082138 0.944158 O\n0.736282 0.554756 0.634312 O\n0.420701 0.599584 0.880249 O\n0.929170 0.864558 0.047486 O\n0.077439 0.273031 0.218299 O\n0.706294 0.661068 0.086222 O\n0.293706 0.661068 0.586222 O\n0.922561 0.726969 0.781701 O\n0.577296 0.082138 0.444158 O\n0.246656 0.219972 0.471265 O\n0.579299 0.400416 0.119751 O\n0.417021 0.802885 0.285946 O\n0.263718 0.554756 0.134312 O\n0.070830 0.864558 0.547486 O\n0.263718 0.445244 0.365688 O\n0.915179 0.547609 0.389900 O\n0.579299 0.599584 0.380249 O\n0.084821 0.547609 0.889900 O\n0.582979 0.802885 0.785946 O\n0.582979 0.197115 0.714054 O\n0.070830 0.135442 0.952514 O\n0.077439 0.726969 0.281701 O\n0.753344 0.780027 0.528735 O\n0.188099 0.000000 0.250000 O\n0.239800 0.891526 0.810453 O\n0.577296 0.917862 0.055842 O\n0.929170 0.135442 0.452514 O\n0.246656 0.780027 0.028735 O\n0.760200 0.108474 0.189547 O\n0.420701 0.400416 0.619751 O\n0.706294 0.338932 0.413778 O\n0.239800 0.108474 0.689547 O\n0.417021 0.197115 0.214054 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"Mo",
"O"
],
"chemical_system": "Cu-Mg-Mo-O",
"density": 4.292001344101083,
"density_atomic": 0.07258053283497558,
"volume": 909.3347406261462,
"volume_molar": 8.2971845545587,
"formula_full": "Mg6 Cu6 Mo12 O42",
"formula_reduced": "MgCuMo2O7",
"formula_anonymous": "ABC2D7",
"energy": -501.81776135,
"energy_per_atom": -7.603299414393939,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.53976135,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0017396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.427000Z",
"spacegroup": 13
},
{
"id": "mp-1041856",
"created_at": "2022-09-04T14:43:55.422465Z",
"structure_string": "Zn8 Cr8 Si16 O48\n1.0\n5.326785 0.000000 0.000000\n0.000000 9.189349 0.000000\n0.000000 0.000000 18.726679\nZn Cr Si O\n8 8 16 48\ndirect\n0.617932 0.150101 0.375698 Zn\n0.382068 0.849899 0.624302 Zn\n0.617932 0.650101 0.124302 Zn\n0.117932 0.849899 0.124302 Zn\n0.882068 0.150101 0.875698 Zn\n0.382068 0.349899 0.875698 Zn\n0.117932 0.349899 0.375698 Zn\n0.882068 0.650101 0.624302 Zn\n0.376041 0.982622 0.876292 Cr\n0.623959 0.017378 0.123708 Cr\n0.876041 0.017378 0.623708 Cr\n0.123959 0.982622 0.376292 Cr\n0.376041 0.482622 0.623708 Cr\n0.623959 0.517378 0.376292 Cr\n0.876041 0.517378 0.876292 Cr\n0.123959 0.482622 0.123708 Cr\n0.564626 0.662349 0.771857 Si\n0.712318 0.835704 0.475255 Si\n0.787682 0.835704 0.975255 Si\n0.935374 0.162349 0.228143 Si\n0.064626 0.337651 0.728143 Si\n0.435374 0.837651 0.271857 Si\n0.212318 0.664296 0.475255 Si\n0.712318 0.335704 0.024745 Si\n0.787682 0.335704 0.524745 Si\n0.935374 0.662349 0.271857 Si\n0.435374 0.337651 0.228143 Si\n0.564626 0.162349 0.728143 Si\n0.287682 0.164296 0.524745 Si\n0.064626 0.837651 0.771857 Si\n0.287682 0.664296 0.975255 Si\n0.212318 0.164296 0.024745 Si\n0.932281 0.504803 0.310906 O\n0.297111 0.016718 0.065628 O\n0.067719 0.495197 0.689094 O\n0.710656 0.339460 0.936962 O\n0.210656 0.160540 0.936962 O\n0.922711 0.210280 0.050806 O\n0.941707 0.664407 0.184773 O\n0.058293 0.835593 0.684773 O\n0.710656 0.839460 0.563038 O\n0.941707 0.164407 0.315227 O\n0.432281 0.495197 0.189094 O\n0.789344 0.339460 0.436962 O\n0.702889 0.983282 0.934372 O\n0.441707 0.835593 0.184773 O\n0.567719 0.004803 0.689094 O\n0.297111 0.516718 0.434372 O\n0.432281 0.995197 0.310906 O\n0.165230 0.767496 0.302591 O\n0.334770 0.767496 0.802591 O\n0.577289 0.710280 0.949194 O\n0.789344 0.839460 0.063038 O\n0.558293 0.664407 0.684773 O\n0.797111 0.483282 0.065628 O\n0.165230 0.267496 0.197409 O\n0.289344 0.160540 0.436962 O\n0.558293 0.164407 0.815227 O\n0.702889 0.483282 0.565628 O\n0.210656 0.660540 0.563038 O\n0.202889 0.516718 0.934372 O\n0.665230 0.732504 0.302591 O\n0.067719 0.995197 0.810906 O\n0.834770 0.732504 0.802591 O\n0.834770 0.232504 0.697409 O\n0.797111 0.983282 0.434372 O\n0.289344 0.660540 0.063038 O\n0.202889 0.016718 0.565628 O\n0.334770 0.267496 0.697409 O\n0.077289 0.789720 0.949194 O\n0.422711 0.789720 0.449194 O\n0.665230 0.232504 0.197409 O\n0.422711 0.289720 0.050806 O\n0.577289 0.210280 0.550806 O\n0.077289 0.289720 0.550806 O\n0.441707 0.335593 0.315227 O\n0.567719 0.504803 0.810906 O\n0.922711 0.710280 0.449194 O\n0.058293 0.335593 0.815227 O\n0.932281 0.004803 0.189094 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zn",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-O-Si-Zn",
"density": 3.906645380651047,
"density_atomic": 0.08727287979973698,
"volume": 916.665064606257,
"volume_molar": 6.900357561041718,
"formula_full": "Zn8 Cr8 Si16 O48",
"formula_reduced": "ZnCr(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -625.08989086,
"energy_per_atom": -7.81362363575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -576.12189086,
"band_gap": 1.9763,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 31.9998081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.396000Z",
"spacegroup": 61
},
{
"id": "mp-1041855",
"created_at": "2022-09-04T14:47:59.133612Z",
"structure_string": "Ca6 As8 W6 O32\n1.0\n5.214541 0.000000 0.000000\n0.000000 10.505402 0.000000\n0.000000 9.008691 15.124683\nCa As W O\n6 8 6 32\ndirect\n0.027907 0.729250 0.267855 Ca\n0.527907 0.270750 0.232145 Ca\n0.972093 0.270750 0.732145 Ca\n0.472093 0.729250 0.767855 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.510662 0.954098 0.164572 As\n0.887088 0.598408 0.116902 As\n0.387088 0.401592 0.383098 As\n0.612912 0.598408 0.616902 As\n0.489338 0.045902 0.835428 As\n0.112912 0.401592 0.883098 As\n0.989338 0.954098 0.664572 As\n0.010662 0.045902 0.335428 As\n0.956843 0.787844 0.897229 W\n0.043157 0.212156 0.102771 W\n0.456843 0.212156 0.602771 W\n0.543157 0.787844 0.397229 W\n0.500000 0.500000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.987497 0.200289 0.226990 O\n0.352556 0.221075 0.490941 O\n0.821741 0.667319 0.184999 O\n0.880368 0.899298 0.328460 O\n0.178259 0.332681 0.815001 O\n0.512503 0.200289 0.726990 O\n0.321741 0.332681 0.315001 O\n0.925002 0.515617 0.610838 O\n0.173542 0.903314 0.605959 O\n0.012503 0.799711 0.773010 O\n0.619632 0.899298 0.828460 O\n0.074998 0.484383 0.389162 O\n0.728320 0.322485 0.056743 O\n0.826458 0.096686 0.394041 O\n0.169625 0.002080 0.865847 O\n0.669625 0.997920 0.634153 O\n0.228320 0.677515 0.443257 O\n0.678259 0.667319 0.684999 O\n0.673542 0.096686 0.894041 O\n0.425002 0.484383 0.889162 O\n0.330375 0.002080 0.365847 O\n0.830375 0.997920 0.134153 O\n0.647444 0.778925 0.509059 O\n0.852556 0.778925 0.009059 O\n0.271680 0.677515 0.943257 O\n0.487497 0.799711 0.273010 O\n0.119632 0.100702 0.671540 O\n0.326458 0.903314 0.105959 O\n0.147444 0.221075 0.990941 O\n0.574998 0.515617 0.110838 O\n0.771680 0.322485 0.556743 O\n0.380368 0.100702 0.171540 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"As",
"W",
"O"
],
"chemical_system": "As-Ca-O-W",
"density": 4.919954276895462,
"density_atomic": 0.06276077536592332,
"volume": 828.5429824092644,
"volume_molar": 9.595389357266912,
"formula_full": "Ca6 As8 W6 O32",
"formula_reduced": "Ca3As4W3O16",
"formula_anonymous": "A3B3C4D16",
"energy": -389.10690817,
"energy_per_atom": -7.482825157115385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.49490817,
"band_gap": 1.0980000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0011279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.529000Z",
"spacegroup": 14
},
{
"id": "mp-1041853",
"created_at": "2022-09-04T14:42:25.442373Z",
"structure_string": "Y2 Cr6 F30\n1.0\n12.109150 0.000000 0.000000\n0.000000 6.401766 0.000000\n0.000000 2.321042 8.732271\nY Cr F\n2 6 30\ndirect\n0.750000 0.441389 0.761670 Y\n0.250000 0.558611 0.238330 Y\n0.500000 0.000000 0.500000 Cr\n0.498856 0.009090 0.163989 Cr\n0.501144 0.990910 0.836011 Cr\n0.000000 0.000000 0.500000 Cr\n0.001144 0.009090 0.163989 Cr\n0.998856 0.990910 0.836011 Cr\n0.750000 0.632098 0.546633 F\n0.750000 0.634491 0.222589 F\n0.750000 0.640370 0.903680 F\n0.250000 0.367902 0.453367 F\n0.250000 0.359630 0.096320 F\n0.250000 0.365509 0.777411 F\n0.420315 0.112382 0.648767 F\n0.414424 0.120275 0.316255 F\n0.416881 0.114340 0.975049 F\n0.579685 0.887618 0.351233 F\n0.583119 0.885660 0.024951 F\n0.585576 0.879725 0.683745 F\n0.083586 0.764684 0.539336 F\n0.102030 0.764925 0.209167 F\n0.081126 0.751692 0.879796 F\n0.916414 0.235316 0.460664 F\n0.918874 0.248308 0.120204 F\n0.897970 0.235075 0.790833 F\n0.583586 0.235316 0.460664 F\n0.581126 0.248308 0.120204 F\n0.602030 0.235075 0.790833 F\n0.416414 0.764684 0.539336 F\n0.397970 0.764925 0.209167 F\n0.418874 0.751692 0.879796 F\n0.079685 0.112382 0.648767 F\n0.085576 0.120275 0.316255 F\n0.083119 0.114340 0.975049 F\n0.920315 0.887618 0.351233 F\n0.916881 0.885660 0.024951 F\n0.914424 0.879725 0.683745 F\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Y",
"Cr",
"F"
],
"chemical_system": "Cr-F-Y",
"density": 2.599608372675921,
"density_atomic": 0.056136190430593313,
"volume": 676.9251655397445,
"volume_molar": 10.727733239122744,
"formula_full": "Y2 Cr6 F30",
"formula_reduced": "YCr3F15",
"formula_anonymous": "AB3C15",
"energy": -233.06337102,
"energy_per_atom": -6.1332466057894734,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.20937102,
"band_gap": 0.1671999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.836000Z",
"spacegroup": 11
},
{
"id": "mp-1041852",
"created_at": "2022-09-04T14:42:19.272509Z",
"structure_string": "Zn8 Si16 Ni8 O48\n1.0\n5.282893 0.000000 0.000000\n0.000000 9.105748 0.000000\n0.000000 0.000000 18.521106\nZn Si Ni O\n8 16 8 48\ndirect\n0.618715 0.148133 0.376171 Zn\n0.381285 0.851867 0.623829 Zn\n0.618715 0.648133 0.123829 Zn\n0.118715 0.851867 0.123829 Zn\n0.881285 0.148133 0.876171 Zn\n0.381285 0.351867 0.876171 Zn\n0.118715 0.351867 0.376171 Zn\n0.881285 0.648133 0.623829 Zn\n0.565471 0.659580 0.772456 Si\n0.716372 0.836427 0.474096 Si\n0.783628 0.836427 0.974096 Si\n0.934529 0.159580 0.227544 Si\n0.065471 0.340420 0.727544 Si\n0.434529 0.840420 0.272456 Si\n0.216372 0.663573 0.474096 Si\n0.716372 0.336427 0.025904 Si\n0.783628 0.336427 0.525904 Si\n0.934529 0.659580 0.272456 Si\n0.434529 0.340420 0.227544 Si\n0.565471 0.159580 0.727544 Si\n0.283628 0.163573 0.525904 Si\n0.065471 0.840420 0.772456 Si\n0.283628 0.663573 0.974096 Si\n0.216372 0.163573 0.025904 Si\n0.376252 0.998508 0.875765 Ni\n0.623748 0.001492 0.124235 Ni\n0.876252 0.001492 0.624235 Ni\n0.123748 0.998508 0.375765 Ni\n0.376252 0.498508 0.624235 Ni\n0.623748 0.501492 0.375765 Ni\n0.876252 0.501492 0.875765 Ni\n0.123748 0.498508 0.124235 Ni\n0.927837 0.501259 0.311843 O\n0.307258 0.016254 0.066988 O\n0.072163 0.498741 0.688157 O\n0.714369 0.342250 0.936742 O\n0.214369 0.157750 0.936742 O\n0.920645 0.205223 0.050434 O\n0.947281 0.657292 0.183748 O\n0.052719 0.842708 0.683748 O\n0.714369 0.842250 0.563258 O\n0.947281 0.157292 0.316252 O\n0.427837 0.498741 0.188157 O\n0.785631 0.342250 0.436742 O\n0.692742 0.983746 0.933012 O\n0.447281 0.842708 0.183748 O\n0.572163 0.001259 0.688157 O\n0.307258 0.516254 0.433012 O\n0.427837 0.998741 0.311843 O\n0.164581 0.767110 0.301391 O\n0.335419 0.767110 0.801391 O\n0.579355 0.705223 0.949566 O\n0.785631 0.842250 0.063258 O\n0.552719 0.657292 0.683748 O\n0.807258 0.483746 0.066988 O\n0.164581 0.267110 0.198609 O\n0.285631 0.157750 0.436742 O\n0.552719 0.157292 0.816252 O\n0.692742 0.483746 0.566988 O\n0.214369 0.657750 0.563258 O\n0.192742 0.516254 0.933012 O\n0.664581 0.732890 0.301391 O\n0.072163 0.998741 0.811843 O\n0.835419 0.732890 0.801391 O\n0.835419 0.232890 0.698609 O\n0.807258 0.983746 0.433012 O\n0.285631 0.657750 0.063258 O\n0.192742 0.016254 0.566988 O\n0.335419 0.267110 0.698609 O\n0.079355 0.794777 0.949566 O\n0.420645 0.794777 0.449566 O\n0.664581 0.232890 0.198609 O\n0.420645 0.294777 0.050434 O\n0.579355 0.205223 0.550434 O\n0.079355 0.294777 0.550434 O\n0.447281 0.342708 0.316252 O\n0.572163 0.501259 0.811843 O\n0.920645 0.705223 0.449566 O\n0.052719 0.342708 0.816252 O\n0.927837 0.001259 0.188157 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zn",
"Si",
"Ni",
"O"
],
"chemical_system": "Ni-O-Si-Zn",
"density": 4.119249890035107,
"density_atomic": 0.0897915829814862,
"volume": 890.9521064629732,
"volume_molar": 6.706798744423162,
"formula_full": "Zn8 Si16 Ni8 O48",
"formula_reduced": "ZnSi2NiO6",
"formula_anonymous": "ABC2D6",
"energy": -582.37488595,
"energy_per_atom": -7.279686074375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -529.07088595,
"band_gap": 3.4739,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44Z",
"spacegroup": 61
},
{
"id": "mp-1041850",
"created_at": "2022-09-04T14:39:21.681012Z",
"structure_string": "Zn8 Co8 Si16 O48\n1.0\n5.290293 0.000000 0.000000\n0.000000 9.115144 0.000000\n0.000000 0.000000 18.508606\nZn Co Si O\n8 8 16 48\ndirect\n0.617770 0.150422 0.375675 Zn\n0.382230 0.849578 0.624325 Zn\n0.617770 0.650422 0.124325 Zn\n0.117770 0.849578 0.124325 Zn\n0.882230 0.150422 0.875675 Zn\n0.382230 0.349578 0.875675 Zn\n0.117770 0.349578 0.375675 Zn\n0.882230 0.650422 0.624325 Zn\n0.374600 0.991489 0.876276 Co\n0.625400 0.008511 0.123724 Co\n0.874600 0.008511 0.623724 Co\n0.125400 0.991489 0.376276 Co\n0.374600 0.491489 0.623724 Co\n0.625400 0.508511 0.376276 Co\n0.874600 0.508511 0.876276 Co\n0.125400 0.491489 0.123724 Co\n0.565468 0.660873 0.772323 Si\n0.713571 0.835377 0.473948 Si\n0.786429 0.835377 0.973948 Si\n0.934532 0.160873 0.227677 Si\n0.065468 0.339127 0.727677 Si\n0.434532 0.839127 0.272323 Si\n0.213571 0.664623 0.473948 Si\n0.713571 0.335377 0.026052 Si\n0.786429 0.335377 0.526052 Si\n0.934532 0.660873 0.272323 Si\n0.434532 0.339127 0.227677 Si\n0.565468 0.160873 0.727677 Si\n0.286429 0.164623 0.526052 Si\n0.065468 0.839127 0.772323 Si\n0.286429 0.664623 0.973948 Si\n0.213571 0.164623 0.026052 Si\n0.927845 0.501054 0.310554 O\n0.306012 0.017213 0.067226 O\n0.072155 0.498946 0.689446 O\n0.713954 0.340339 0.937158 O\n0.213954 0.159661 0.937158 O\n0.917759 0.204330 0.051169 O\n0.946263 0.660619 0.183841 O\n0.053737 0.839381 0.683841 O\n0.713954 0.840339 0.562842 O\n0.946263 0.160619 0.316159 O\n0.427845 0.498946 0.189446 O\n0.786046 0.340339 0.437158 O\n0.693988 0.982787 0.932774 O\n0.446263 0.839381 0.183841 O\n0.572155 0.001054 0.689446 O\n0.306012 0.517213 0.432774 O\n0.427845 0.998946 0.310554 O\n0.164482 0.767234 0.302627 O\n0.335518 0.767234 0.802627 O\n0.582241 0.704330 0.948831 O\n0.786046 0.840339 0.062842 O\n0.553737 0.660619 0.683841 O\n0.806012 0.482787 0.067226 O\n0.164482 0.267234 0.197373 O\n0.286046 0.159661 0.437158 O\n0.553737 0.160619 0.816159 O\n0.693988 0.482787 0.567226 O\n0.213954 0.659661 0.562842 O\n0.193988 0.517213 0.932774 O\n0.664482 0.732766 0.302627 O\n0.072155 0.998946 0.810554 O\n0.835518 0.732766 0.802627 O\n0.835518 0.232766 0.697373 O\n0.806012 0.982787 0.432774 O\n0.286046 0.659661 0.062842 O\n0.193988 0.017213 0.567226 O\n0.335518 0.267234 0.697373 O\n0.082241 0.795670 0.948831 O\n0.417759 0.795670 0.448831 O\n0.664482 0.232766 0.197373 O\n0.417759 0.295670 0.051169 O\n0.582241 0.204330 0.551169 O\n0.082241 0.295670 0.551169 O\n0.446263 0.339381 0.316159 O\n0.572155 0.501054 0.810554 O\n0.917759 0.704330 0.448831 O\n0.053737 0.339381 0.816159 O\n0.927845 0.001054 0.189446 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zn",
"Co",
"Si",
"O"
],
"chemical_system": "Co-O-Si-Zn",
"density": 4.115592055289007,
"density_atomic": 0.08963404932206116,
"volume": 892.517972858223,
"volume_molar": 6.718586079227597,
"formula_full": "Zn8 Co8 Si16 O48",
"formula_reduced": "ZnCo(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -594.2775565000001,
"energy_per_atom": -7.428469456250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -548.1975565,
"band_gap": 2.9415,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0000056,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.450000Z",
"spacegroup": 61
},
{
"id": "mp-1041848",
"created_at": "2022-09-04T14:40:12.913509Z",
"structure_string": "Mg2 V4 O8\n1.0\n-3.030340 5.250299 0.004761\n3.021784 1.749667 4.936998\n6.034812 -0.015057 0.010773\nMg V O\n2 4 8\ndirect\n0.625007 0.624989 0.750006 Mg\n0.124999 0.624991 0.750005 Mg\n0.624987 0.625044 0.249955 V\n0.994713 0.004370 0.990064 V\n0.255285 0.245638 0.509934 V\n0.624995 0.124991 0.250010 V\n0.388570 0.372575 0.776900 O\n0.387569 0.850379 0.774867 O\n0.862427 0.399621 0.725125 O\n0.861437 0.877412 0.723113 O\n0.856918 0.379335 0.242926 O\n0.384893 0.379063 0.242774 O\n0.865114 0.870932 0.257235 O\n0.393084 0.870660 0.257085 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 4.050857237254757,
"density_atomic": 0.08978798995765314,
"volume": 155.92285790786545,
"volume_molar": 6.707067128733177,
"formula_full": "Mg2 V4 O8",
"formula_reduced": "MgV2O4",
"formula_anonymous": "AB2C4",
"energy": -116.31999924,
"energy_per_atom": -8.308571374285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.02399924,
"band_gap": 1.3261000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0105797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.045000Z",
"spacegroup": 74
},
{
"id": "mp-1041845",
"created_at": "2022-09-04T14:41:14.948037Z",
"structure_string": "Mg8 Mn8 Si16 O48\n1.0\n5.334934 0.000000 0.000000\n0.000000 9.097246 0.000000\n0.000000 0.000000 18.664053\nMg Mn Si O\n8 8 16 48\ndirect\n0.616273 0.151039 0.374926 Mg\n0.383727 0.848961 0.625074 Mg\n0.616273 0.651039 0.125074 Mg\n0.116273 0.848961 0.125074 Mg\n0.883727 0.151039 0.874926 Mg\n0.383727 0.348961 0.874926 Mg\n0.116273 0.348961 0.374926 Mg\n0.883727 0.651039 0.625074 Mg\n0.380555 0.984458 0.876862 Mn\n0.619445 0.015542 0.123138 Mn\n0.880555 0.015542 0.623138 Mn\n0.119445 0.984458 0.376862 Mn\n0.380555 0.484458 0.623138 Mn\n0.619445 0.515542 0.376862 Mn\n0.880555 0.515542 0.876862 Mn\n0.119445 0.484458 0.123138 Mn\n0.559672 0.660922 0.771049 Si\n0.707980 0.836625 0.475919 Si\n0.792020 0.836625 0.975919 Si\n0.940328 0.160922 0.228951 Si\n0.059672 0.339078 0.728951 Si\n0.440328 0.839078 0.271049 Si\n0.207980 0.663375 0.475919 Si\n0.707980 0.336625 0.024081 Si\n0.792020 0.336625 0.524081 Si\n0.940328 0.660922 0.271049 Si\n0.440328 0.339078 0.228951 Si\n0.559672 0.160922 0.728951 Si\n0.292020 0.163375 0.524081 Si\n0.059672 0.839078 0.771049 Si\n0.292020 0.663375 0.975919 Si\n0.207980 0.163375 0.024081 Si\n0.943523 0.502566 0.310221 O\n0.285930 0.012886 0.064403 O\n0.056477 0.497434 0.689779 O\n0.707555 0.336325 0.936342 O\n0.207555 0.163675 0.936342 O\n0.919975 0.211542 0.051169 O\n0.944101 0.664708 0.183595 O\n0.055899 0.835292 0.683595 O\n0.707555 0.836325 0.563658 O\n0.944101 0.164708 0.316405 O\n0.443523 0.497434 0.189779 O\n0.792445 0.336325 0.436342 O\n0.714070 0.987114 0.935597 O\n0.444101 0.835292 0.183595 O\n0.556477 0.002566 0.689779 O\n0.285930 0.512886 0.435597 O\n0.443523 0.997434 0.310221 O\n0.169552 0.768275 0.301266 O\n0.330448 0.768275 0.801266 O\n0.580025 0.711542 0.948831 O\n0.792445 0.836325 0.063658 O\n0.555899 0.664708 0.683595 O\n0.785930 0.487114 0.064403 O\n0.169552 0.268275 0.198734 O\n0.292445 0.163675 0.436342 O\n0.555899 0.164708 0.816405 O\n0.714070 0.487114 0.564403 O\n0.207555 0.663675 0.563658 O\n0.214070 0.512886 0.935597 O\n0.669552 0.731725 0.301266 O\n0.056477 0.997434 0.810221 O\n0.830448 0.731725 0.801266 O\n0.830448 0.231725 0.698734 O\n0.785930 0.987114 0.435597 O\n0.292445 0.663675 0.063658 O\n0.214070 0.012886 0.564403 O\n0.330448 0.268275 0.698734 O\n0.080025 0.788458 0.948831 O\n0.419975 0.788458 0.448831 O\n0.669552 0.231725 0.198734 O\n0.419975 0.288458 0.051169 O\n0.580025 0.211542 0.551169 O\n0.080025 0.288458 0.551169 O\n0.444101 0.335292 0.316405 O\n0.556477 0.502566 0.810221 O\n0.919975 0.711542 0.448831 O\n0.055899 0.335292 0.816405 O\n0.943523 0.002566 0.189779 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Si",
"O"
],
"chemical_system": "Mg-Mn-O-Si",
"density": 3.3937284812199633,
"density_atomic": 0.08831714844241541,
"volume": 905.8263475542537,
"volume_molar": 6.818767211360497,
"formula_full": "Mg8 Mn8 Si16 O48",
"formula_reduced": "MgMn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -651.5946281900001,
"energy_per_atom": -8.144932852375002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -605.27462819,
"band_gap": 3.1024000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0006838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.925000Z",
"spacegroup": 61
}
]
}