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=12132",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12130",
"results": [
{
"id": "mp-768991",
"created_at": "2022-09-04T14:48:06.266109Z",
"structure_string": "Li8 Bi4 C8 S2 O32\n1.0\n0.000000 6.962180 7.584835\n6.599187 0.000000 7.584835\n6.599187 6.962180 0.000000\nLi Bi C S O\n8 4 8 2 32\ndirect\n0.939937 0.560063 0.939937 Li\n0.947855 0.552145 0.552145 Li\n0.697855 0.302145 0.302145 Li\n0.689937 0.310063 0.689937 Li\n0.560063 0.939937 0.560063 Li\n0.552145 0.947855 0.947855 Li\n0.302145 0.697855 0.697855 Li\n0.310063 0.689937 0.310063 Li\n0.125000 0.625000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.874681 0.305879 0.916986 C\n0.944121 0.375319 0.347545 C\n0.916986 0.902455 0.874681 C\n0.902455 0.916986 0.305879 C\n0.347545 0.333014 0.944121 C\n0.333014 0.347545 0.375319 C\n0.305879 0.874681 0.902455 C\n0.375319 0.944121 0.333014 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.998644 0.312548 0.914529 O\n0.557066 0.550380 0.315344 O\n0.756334 0.293327 0.053328 O\n0.956673 0.493666 0.352990 O\n0.053328 0.897010 0.756334 O\n0.942807 0.375486 0.212155 O\n0.315344 0.577209 0.557066 O\n0.550380 0.557066 0.577209 O\n0.469551 0.212155 0.375486 O\n0.897010 0.053328 0.293327 O\n0.937452 0.251356 0.475721 O\n0.577209 0.315344 0.550380 O\n0.914529 0.774279 0.998644 O\n0.774279 0.914529 0.312548 O\n0.874514 0.307193 0.780449 O\n0.212155 0.469551 0.942807 O\n0.037845 0.780449 0.307193 O\n0.375486 0.942807 0.469551 O\n0.475721 0.335471 0.937452 O\n0.335471 0.475721 0.251356 O\n0.672791 0.934656 0.699620 O\n0.312548 0.998644 0.774279 O\n0.352990 0.196672 0.956673 O\n0.780449 0.037845 0.874514 O\n0.699620 0.692934 0.672791 O\n0.934656 0.672791 0.692934 O\n0.307193 0.874514 0.037845 O\n0.196672 0.352990 0.493666 O\n0.293327 0.756334 0.897010 O\n0.493666 0.956673 0.196672 O\n0.692934 0.699620 0.934656 O\n0.251356 0.937452 0.335471 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Li",
"Bi",
"C",
"S",
"O"
],
"chemical_system": "Bi-C-Li-O-S",
"density": 3.725424102453774,
"density_atomic": 0.0774786320270076,
"volume": 696.9663581718455,
"volume_molar": 7.7726472479545,
"formula_full": "Li8 Bi4 C8 S2 O32",
"formula_reduced": "Li4Bi2C4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -376.4620557,
"energy_per_atom": -6.97151955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.4780557,
"band_gap": 1.9868,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.800000Z",
"spacegroup": 70
},
{
"id": "mp-607917",
"created_at": "2022-09-04T14:48:06.290752Z",
"structure_string": "La21 Fe8 Sn7 C12\n1.0\n0.000000 8.233242 8.233242\n8.233242 0.000000 8.233242\n8.233242 8.233242 0.000000\nLa Fe Sn C\n21 8 7 12\ndirect\n0.094225 0.635258 0.635258 La\n0.364742 0.364742 0.364742 La\n0.635258 0.635258 0.635258 La\n0.000000 0.339825 0.660175 La\n0.000000 0.339825 0.000000 La\n0.339825 0.000000 0.000000 La\n0.660175 0.000000 0.339825 La\n0.364742 0.905775 0.364742 La\n0.635258 0.635258 0.094225 La\n0.660175 0.339825 0.000000 La\n0.339825 0.000000 0.660175 La\n0.339825 0.660175 0.000000 La\n0.000000 0.000000 0.660175 La\n0.635258 0.094225 0.635258 La\n0.000000 0.000000 0.339825 La\n0.660175 0.000000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.000000 0.660175 0.339825 La\n0.905775 0.364742 0.364742 La\n0.000000 0.660175 0.000000 La\n0.364742 0.364742 0.905775 La\n0.411516 0.196162 0.196161 Fe\n0.588485 0.803838 0.803838 Fe\n0.803839 0.803838 0.803838 Fe\n0.803838 0.588485 0.803838 Fe\n0.196162 0.196162 0.411515 Fe\n0.196162 0.411515 0.196161 Fe\n0.196162 0.196162 0.196161 Fe\n0.803838 0.803838 0.588484 Fe\n0.289337 0.710663 0.289337 Sn\n0.289337 0.710663 0.710663 Sn\n0.710663 0.289337 0.710663 Sn\n0.710663 0.289337 0.289337 Sn\n0.000000 0.000000 0.000000 Sn\n0.289337 0.289337 0.710663 Sn\n0.710663 0.710663 0.289337 Sn\n0.889896 0.610104 0.610104 C\n0.389896 0.110104 0.110104 C\n0.610104 0.889896 0.610104 C\n0.110104 0.110104 0.389896 C\n0.889896 0.889896 0.610104 C\n0.389896 0.110104 0.389896 C\n0.110104 0.389896 0.110104 C\n0.610104 0.610104 0.889896 C\n0.889896 0.610104 0.889896 C\n0.610104 0.889896 0.889896 C\n0.389896 0.389896 0.110104 C\n0.110104 0.389896 0.389896 C\n",
"nsites": 48,
"nelements": 4,
"elements": [
"La",
"Fe",
"Sn",
"C"
],
"chemical_system": "C-Fe-La-Sn",
"density": 6.454809428813407,
"density_atomic": 0.043002984659441176,
"volume": 1116.2015934506012,
"volume_molar": 14.004006483949613,
"formula_full": "La21 Fe8 Sn7 C12",
"formula_reduced": "La21Fe8Sn7C12",
"formula_anonymous": "A7B8C12D21",
"energy": -331.95337815,
"energy_per_atom": -6.915695378125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.95337815,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8245704,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.656000Z",
"spacegroup": 225
},
{
"id": "mp-818263",
"created_at": "2022-09-04T14:48:06.292255Z",
"structure_string": "U4 Mo8 O48\n1.0\n6.693877 0.000000 0.000000\n0.000000 11.592326 0.000000\n0.000000 0.000000 13.539988\nU Mo O\n4 8 48\ndirect\n0.693432 0.750000 0.998032 U\n0.306568 0.250000 0.001968 U\n0.693432 0.250000 0.501968 U\n0.306568 0.750000 0.498032 U\n0.165387 0.592201 0.042687 Mo\n0.834613 0.092201 0.957313 Mo\n0.165387 0.407799 0.457313 Mo\n0.834613 0.907799 0.542687 Mo\n0.834613 0.407799 0.957313 Mo\n0.165387 0.907799 0.042687 Mo\n0.834613 0.592201 0.542687 Mo\n0.165387 0.092201 0.457313 Mo\n0.689035 0.750000 0.130872 O\n0.310965 0.250000 0.869128 O\n0.689035 0.250000 0.369128 O\n0.310965 0.750000 0.630872 O\n0.706971 0.750000 0.865709 O\n0.293029 0.250000 0.134291 O\n0.706971 0.250000 0.634291 O\n0.293029 0.750000 0.365709 O\n0.411898 0.625691 0.001594 O\n0.588102 0.125691 0.998406 O\n0.411898 0.374309 0.498406 O\n0.588102 0.874309 0.501594 O\n0.588102 0.374309 0.998406 O\n0.411898 0.874309 0.001594 O\n0.588102 0.625691 0.501594 O\n0.411898 0.125691 0.498406 O\n0.142851 0.433905 0.997945 O\n0.857149 0.933905 0.002055 O\n0.142851 0.566095 0.502055 O\n0.857149 0.066095 0.497945 O\n0.857149 0.566095 0.002055 O\n0.142851 0.066095 0.997945 O\n0.857149 0.433905 0.497945 O\n0.142851 0.933905 0.502055 O\n0.063664 0.750000 0.014394 O\n0.936336 0.250000 0.985606 O\n0.063664 0.250000 0.485606 O\n0.936336 0.750000 0.514394 O\n0.214032 0.567307 0.807113 O\n0.785968 0.067307 0.192887 O\n0.214032 0.432693 0.692887 O\n0.785968 0.932693 0.307113 O\n0.785968 0.432693 0.192887 O\n0.214032 0.932693 0.807113 O\n0.785968 0.567307 0.307113 O\n0.214032 0.067307 0.692887 O\n0.182665 0.587678 0.168171 O\n0.817335 0.087678 0.831829 O\n0.182665 0.412322 0.331829 O\n0.817335 0.912322 0.668171 O\n0.817335 0.412322 0.831829 O\n0.182665 0.912322 0.168171 O\n0.817335 0.587678 0.668171 O\n0.182665 0.087678 0.331829 O\n0.313267 0.500000 0.750000 O\n0.686733 0.000000 0.250000 O\n0.686733 0.500000 0.250000 O\n0.313267 0.000000 0.750000 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"U",
"Mo",
"O"
],
"chemical_system": "Mo-O-U",
"density": 3.9315540126509463,
"density_atomic": 0.05710638344580738,
"volume": 1050.6706322409402,
"volume_molar": 10.545477399588561,
"formula_full": "U4 Mo8 O48",
"formula_reduced": "U(MoO6)2",
"formula_anonymous": "AB2C12",
"energy": -456.60693288,
"energy_per_atom": -7.610115548,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -430.99093288,
"band_gap": 1.1833,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00752,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.256000Z",
"spacegroup": 57
},
{
"id": "mp-758316",
"created_at": "2022-09-04T14:48:06.271040Z",
"structure_string": "La10 Bi8 O27\n1.0\n8.199409 0.000000 0.000000\n2.061493 10.380394 0.000000\n2.064269 3.383117 9.833208\nLa Bi O\n10 8 27\ndirect\n0.835674 0.665171 0.990248 La\n0.161155 0.016452 0.335011 La\n0.339373 0.670092 0.974512 La\n0.663209 0.017916 0.330879 La\n0.001713 0.009297 0.987574 La\n0.499804 0.007146 0.990018 La\n0.835867 0.978013 0.668790 La\n0.336972 0.010043 0.658411 La\n0.664477 0.338396 0.991453 La\n0.164083 0.330022 0.021016 La\n0.500683 0.318617 0.681951 Bi\n0.999560 0.317974 0.681785 Bi\n0.163783 0.677712 0.675772 Bi\n0.662621 0.674398 0.674185 Bi\n0.340758 0.325637 0.323501 Bi\n0.833311 0.323339 0.322645 Bi\n0.503007 0.676530 0.314195 Bi\n0.001822 0.675082 0.313758 Bi\n0.012428 0.104053 0.728228 O\n0.429571 0.268900 0.895838 O\n0.989181 0.269786 0.895450 O\n0.570321 0.104529 0.729741 O\n0.127739 0.583021 0.894917 O\n0.370859 0.105590 0.403789 O\n0.872105 0.100340 0.414425 O\n0.631697 0.594994 0.893903 O\n0.717687 0.398737 0.729089 O\n0.282440 0.276589 0.597448 O\n0.794127 0.901725 0.919780 O\n0.887732 0.729137 0.731833 O\n0.384218 0.729629 0.728841 O\n0.205648 0.077842 0.098387 O\n0.294651 0.923643 0.899222 O\n0.706990 0.094220 0.079919 O\n0.615969 0.267142 0.267737 O\n0.113423 0.269945 0.270536 O\n0.767164 0.617047 0.313036 O\n0.135152 0.896670 0.583906 O\n0.377111 0.419246 0.093594 O\n0.622669 0.904689 0.582775 O\n0.865103 0.414550 0.103300 O\n0.464674 0.881081 0.295280 O\n0.947383 0.879356 0.296795 O\n0.060741 0.719440 0.104926 O\n0.525499 0.721814 0.105450 O\n",
"nsites": 45,
"nelements": 3,
"elements": [
"La",
"Bi",
"O"
],
"chemical_system": "Bi-La-O",
"density": 6.930129660819302,
"density_atomic": 0.05376763072914066,
"volume": 836.934776365572,
"volume_molar": 11.20030895602799,
"formula_full": "La10 Bi8 O27",
"formula_reduced": "La10Bi8O27",
"formula_anonymous": "A8B10C27",
"energy": -344.31794922,
"energy_per_atom": -7.651509982666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.76894922,
"band_gap": 1.2729,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.743000Z",
"spacegroup": 1
},
{
"id": "mp-1200327",
"created_at": "2022-09-04T14:48:06.275424Z",
"structure_string": "Na4 Th12 F52\n1.0\n4.188699 -7.255039 0.000000\n4.188699 7.255039 0.000000\n0.000000 0.000000 16.876224\nNa Th F\n4 12 52\ndirect\n0.333333 0.666667 0.369802 Na\n0.666667 0.333333 0.630198 Na\n0.666667 0.333333 0.869802 Na\n0.333333 0.666667 0.130198 Na\n0.332508 0.166254 0.386676 Th\n0.833746 0.166254 0.386676 Th\n0.833746 0.667492 0.386676 Th\n0.667492 0.833746 0.613324 Th\n0.166254 0.833746 0.613324 Th\n0.166254 0.332508 0.613324 Th\n0.667492 0.833746 0.886676 Th\n0.166254 0.833746 0.886676 Th\n0.166254 0.332508 0.886676 Th\n0.332508 0.166254 0.113324 Th\n0.833746 0.166254 0.113324 Th\n0.833746 0.667492 0.113324 Th\n0.157147 0.314295 0.360778 F\n0.685705 0.842853 0.360778 F\n0.157147 0.842853 0.360778 F\n0.842853 0.685705 0.639222 F\n0.314295 0.157147 0.639222 F\n0.842853 0.157147 0.639222 F\n0.842853 0.685705 0.860778 F\n0.314295 0.157147 0.860778 F\n0.842853 0.157147 0.860778 F\n0.157147 0.314295 0.139222 F\n0.685705 0.842853 0.139222 F\n0.157147 0.842853 0.139222 F\n0.540886 0.081771 0.340532 F\n0.918229 0.459114 0.340532 F\n0.540886 0.459114 0.340532 F\n0.459114 0.918229 0.659468 F\n0.081771 0.540886 0.659468 F\n0.459114 0.540886 0.659468 F\n0.459114 0.918229 0.840532 F\n0.081771 0.540886 0.840532 F\n0.459114 0.540886 0.840532 F\n0.540886 0.081771 0.159468 F\n0.918229 0.459114 0.159468 F\n0.540886 0.459114 0.159468 F\n0.326932 0.326932 0.500000 F\n0.673068 0.000000 0.500000 F\n0.000000 0.673068 0.500000 F\n0.673068 0.673068 0.500000 F\n0.000000 0.326932 0.500000 F\n0.326932 0.000000 0.500000 F\n0.673068 0.673068 0.000000 F\n0.326932 0.000000 0.000000 F\n0.000000 0.326932 0.000000 F\n0.326932 0.326932 0.000000 F\n0.000000 0.673068 0.000000 F\n0.673068 0.000000 0.000000 F\n0.276180 0.138090 0.250000 F\n0.861910 0.138090 0.250000 F\n0.861910 0.723820 0.250000 F\n0.723820 0.861910 0.750000 F\n0.138090 0.861910 0.750000 F\n0.138090 0.276180 0.750000 F\n0.000000 0.000000 0.421657 F\n0.000000 0.000000 0.578343 F\n0.000000 0.000000 0.921657 F\n0.000000 0.000000 0.078343 F\n0.666667 0.333333 0.448290 F\n0.333333 0.666667 0.551710 F\n0.333333 0.666667 0.948290 F\n0.666667 0.333333 0.051710 F\n0.333333 0.666667 0.250000 F\n0.666667 0.333333 0.750000 F\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Na",
"Th",
"F"
],
"chemical_system": "F-Na-Th",
"density": 6.256038796086035,
"density_atomic": 0.06629560395816422,
"volume": 1025.7090355932398,
"volume_molar": 9.083770869332854,
"formula_full": "Na4 Th12 F52",
"formula_reduced": "NaTh3F13",
"formula_anonymous": "AB3C13",
"energy": -483.91147295,
"energy_per_atom": -7.1163451904411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.88747295,
"band_gap": 2.582,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012009,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:33.129000Z",
"spacegroup": 194
},
{
"id": "mp-1190969",
"created_at": "2022-09-04T14:48:06.279836Z",
"structure_string": "Mg2 N2 Cl6 O12\n1.0\n-5.551457 0.658036 -0.418537\n-0.540494 -0.365321 -6.618463\n1.133545 -11.359117 -0.711775\nMg N Cl O\n2 2 6 12\ndirect\n0.495046 0.107779 0.816318 Mg\n0.457280 0.946688 0.312408 Mg\n0.899908 0.484635 0.065239 N\n0.951557 0.447510 0.572183 N\n0.615992 0.404532 0.026294 Cl\n0.549403 0.425060 0.596626 Cl\n0.072470 0.941590 0.938069 Cl\n0.031988 0.003331 0.460180 Cl\n0.048563 0.498143 0.695084 Cl\n0.052132 0.367340 0.200702 Cl\n0.316353 0.889153 0.896375 O\n0.844873 0.912048 0.842295 O\n0.182211 0.316972 0.800083 O\n0.581150 0.548545 0.699923 O\n0.036532 0.934137 0.585260 O\n0.535521 0.198461 0.639804 O\n0.260009 0.877105 0.431298 O\n0.552011 0.519554 0.309877 O\n0.813900 0.933475 0.378457 O\n0.236197 0.159583 0.192504 O\n0.477903 0.684173 0.231325 O\n0.642903 0.190687 0.977497 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Mg",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Mg-N-O",
"density": 1.9590941510977924,
"density_atomic": 0.05392400880090716,
"volume": 407.98153715214687,
"volume_molar": 11.167828382779081,
"formula_full": "Mg2 N2 Cl6 O12",
"formula_reduced": "MgN(ClO2)3",
"formula_anonymous": "ABC3D6",
"energy": -93.48643889,
"energy_per_atom": -4.249383585909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.55443889,
"band_gap": 0.015,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.440000Z",
"spacegroup": 1
},
{
"id": "mp-1519525",
"created_at": "2022-09-04T14:48:06.292840Z",
"structure_string": "Ba4 Na4 Ce4 Bi4 O24\n1.0\n8.618857 0.000000 0.000000\n0.000000 8.641851 0.000000\n0.000000 0.000000 8.664834\nBa Na Ce Bi O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Na\n0.500000 -0.000000 0.500000 Na\n0.500000 -0.000000 -0.000000 Na\n-0.000000 0.500000 0.000000 Na\n0.250000 0.250000 0.250000 Ce\n0.750000 0.750000 0.250000 Ce\n0.750000 0.250000 0.750000 Ce\n0.250000 0.750000 0.750000 Ce\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.995384 0.214633 0.270469 O\n0.004616 0.785367 0.270469 O\n0.004616 0.214633 0.729531 O\n0.995384 0.785367 0.729531 O\n0.270036 0.995006 0.209952 O\n0.270036 0.004994 0.790048 O\n0.729964 0.004994 0.209952 O\n0.729964 0.995006 0.790048 O\n0.219899 0.286046 0.994574 O\n0.780101 0.286046 0.005426 O\n0.219899 0.713954 0.005426 O\n0.780101 0.713954 0.994574 O\n0.504616 0.285367 0.229531 O\n0.495384 0.714633 0.229531 O\n0.495384 0.285367 0.770469 O\n0.504616 0.714633 0.770469 O\n0.229964 0.504994 0.290048 O\n0.229964 0.495006 0.709952 O\n0.770036 0.495006 0.290048 O\n0.770036 0.504994 0.709952 O\n0.280101 0.213954 0.505426 O\n0.719899 0.213954 0.494574 O\n0.280101 0.786046 0.494574 O\n0.719899 0.786046 0.505426 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Ce",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ce-Na-O",
"density": 6.2307693352552125,
"density_atomic": 0.06197881879797551,
"volume": 645.3817735762749,
"volume_molar": 9.716449711036942,
"formula_full": "Ba4 Na4 Ce4 Bi4 O24",
"formula_reduced": "BaNaCeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -274.28232199,
"energy_per_atom": -6.85705804975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.79432199,
"band_gap": 1.5674,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.984000Z",
"spacegroup": 48
},
{
"id": "mp-1205644",
"created_at": "2022-09-04T14:48:06.302071Z",
"structure_string": "Er4 Cd2 Pd4\n1.0\n7.679242 0.000000 0.000000\n0.000000 7.679242 0.000000\n0.000000 0.000000 3.703520\nEr Cd Pd\n4 2 4\ndirect\n0.674989 0.174989 0.500000 Er\n0.325011 0.825011 0.500000 Er\n0.174989 0.325011 0.500000 Er\n0.825011 0.674989 0.500000 Er\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 Cd\n0.127271 0.627271 0.000000 Pd\n0.872729 0.372729 0.000000 Pd\n0.627271 0.872729 0.000000 Pd\n0.372729 0.127271 0.000000 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Er",
"Cd",
"Pd"
],
"chemical_system": "Cd-Er-Pd",
"density": 10.032740905564532,
"density_atomic": 0.04578767565829772,
"volume": 218.3993805369717,
"volume_molar": 13.152318114904482,
"formula_full": "Er4 Cd2 Pd4",
"formula_reduced": "Er2CdPd2",
"formula_anonymous": "AB2C2",
"energy": -49.02259403000001,
"energy_per_atom": -4.902259403,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.02259403000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.662000Z",
"spacegroup": 127
},
{
"id": "mp-1102998",
"created_at": "2022-09-04T14:48:06.308948Z",
"structure_string": "Na8 As1 O3\n1.0\n6.006416 0.000000 0.000000\n0.000000 6.006416 0.000000\n0.000000 0.000000 6.006416\nNa As O\n8 1 3\ndirect\n0.265599 0.265599 0.265599 Na\n0.734401 0.734401 0.265599 Na\n0.734401 0.265599 0.734401 Na\n0.265599 0.734401 0.734401 Na\n0.265599 0.265599 0.734401 Na\n0.734401 0.734401 0.734401 Na\n0.734401 0.265599 0.265599 Na\n0.265599 0.734401 0.265599 Na\n0.000000 0.000000 0.000000 As\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"As",
"O"
],
"chemical_system": "As-Na-O",
"density": 2.3513211619407923,
"density_atomic": 0.05537771381303913,
"volume": 216.69366923512294,
"volume_molar": 10.874664816123266,
"formula_full": "Na8 As1 O3",
"formula_reduced": "Na8AsO3",
"formula_anonymous": "AB3C8",
"energy": -42.03021612,
"energy_per_atom": -3.5025180099999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.96921612,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9991326,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.835000Z",
"spacegroup": 221
},
{
"id": "mp-1232201",
"created_at": "2022-09-04T14:48:06.357483Z",
"structure_string": "Sm6 Mg6 Se18\n1.0\n6.991373 0.000000 0.000000\n-3.495686 6.054707 0.000000\n0.000000 0.000000 19.476678\nSm Mg Se\n6 6 18\ndirect\n0.000000 0.000000 0.348957 Sm\n0.000000 0.000000 0.651043 Sm\n0.666667 0.333333 0.682290 Sm\n0.666667 0.333333 0.984376 Sm\n0.333333 0.666667 0.015624 Sm\n0.333333 0.666667 0.317710 Sm\n0.000000 0.000000 0.161476 Mg\n0.000000 0.000000 0.838524 Mg\n0.666667 0.333333 0.494809 Mg\n0.666667 0.333333 0.171857 Mg\n0.333333 0.666667 0.828143 Mg\n0.333333 0.666667 0.505191 Mg\n0.994555 0.364884 0.582555 Se\n0.005445 0.635116 0.417445 Se\n0.635116 0.629670 0.582555 Se\n0.364884 0.370330 0.417445 Se\n0.370330 0.005445 0.582555 Se\n0.629670 0.994555 0.417445 Se\n0.661222 0.698217 0.915888 Se\n0.672113 0.968449 0.750778 Se\n0.301783 0.963003 0.915888 Se\n0.031551 0.703663 0.750778 Se\n0.036997 0.338778 0.915888 Se\n0.296337 0.327887 0.750778 Se\n0.327887 0.031551 0.249222 Se\n0.338778 0.301783 0.084112 Se\n0.968449 0.296337 0.249222 Se\n0.698217 0.036997 0.084112 Se\n0.703663 0.672113 0.249222 Se\n0.963003 0.661222 0.084112 Se\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Sm",
"Mg",
"Se"
],
"chemical_system": "Mg-Se-Sm",
"density": 4.973328984440144,
"density_atomic": 0.03638737829452005,
"volume": 824.4617063966383,
"volume_molar": 16.55008149050116,
"formula_full": "Sm6 Mg6 Se18",
"formula_reduced": "SmMgSe3",
"formula_anonymous": "ABC3",
"energy": -145.46369204,
"energy_per_atom": -4.848789734666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.96769204,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.298056,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.615000Z",
"spacegroup": 148
},
{
"id": "mp-1342613",
"created_at": "2022-09-04T14:48:06.293967Z",
"structure_string": "Na12 Mn3 S6 O24 F8\n1.0\n9.675505 0.000000 0.000000\n-3.161654 9.178620 0.000000\n-2.569585 -5.066624 7.981221\nNa Mn S O F\n12 3 6 24 8\ndirect\n0.491522 0.846144 0.204163 Na\n0.508478 0.153856 0.795837 Na\n0.713798 0.703980 0.440800 Na\n0.286202 0.296020 0.559200 Na\n0.126954 0.694494 0.984901 Na\n0.873046 0.305506 0.015099 Na\n0.445911 0.210684 0.214520 Na\n0.554089 0.789316 0.785480 Na\n0.037977 0.866347 0.633760 Na\n0.962023 0.133653 0.366240 Na\n0.698563 0.634224 0.082556 Na\n0.301437 0.365776 0.917444 Na\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.733473 0.405438 0.356873 S\n0.266527 0.594562 0.643127 S\n0.719287 0.518127 0.816450 S\n0.280713 0.481873 0.183550 S\n0.167058 0.899199 0.227577 S\n0.832942 0.100801 0.772423 S\n0.701652 0.416959 0.972556 O\n0.298348 0.583041 0.027444 O\n0.898814 0.586697 0.670354 O\n0.101186 0.413303 0.329646 O\n0.589729 0.432345 0.358200 O\n0.410271 0.567655 0.641800 O\n0.057132 0.928094 0.362350 O\n0.942868 0.071906 0.637650 O\n0.704614 0.663759 0.827773 O\n0.295386 0.336241 0.172227 O\n0.588211 0.421746 0.789432 O\n0.411789 0.578254 0.210567 O\n0.813260 0.509338 0.421138 O\n0.186740 0.490662 0.578862 O\n0.342798 0.044432 0.107932 O\n0.657202 0.955568 0.892068 O\n0.862766 0.447451 0.184538 O\n0.137234 0.552549 0.815462 O\n0.662993 0.229749 0.473937 O\n0.337007 0.770251 0.526063 O\n0.187225 0.756549 0.300690 O\n0.812775 0.243451 0.699310 O\n0.081292 0.860812 0.133922 O\n0.918708 0.139188 0.866078 O\n0.329025 0.065852 0.505184 F\n0.670975 0.934148 0.494816 F\n0.763258 0.842633 0.174588 F\n0.236742 0.157367 0.825411 F\n0.598560 0.078208 0.265198 F\n0.401440 0.921792 0.734802 F\n0.993276 0.852977 0.902559 F\n0.006724 0.147023 0.097441 F\n",
"nsites": 53,
"nelements": 5,
"elements": [
"Na",
"Mn",
"S",
"O",
"F"
],
"chemical_system": "F-Mn-Na-O-S",
"density": 2.738819255173876,
"density_atomic": 0.07477484149745375,
"volume": 708.7945482546395,
"volume_molar": 8.05369913115104,
"formula_full": "Na12 Mn3 S6 O24 F8",
"formula_reduced": "Na12Mn3S6(O3F)8",
"formula_anonymous": "A3B6C8D12E24",
"energy": -45.54653261,
"energy_per_atom": -0.8593685398113208,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.35853261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9588319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.181000Z",
"spacegroup": 2
},
{
"id": "mp-570141",
"created_at": "2022-09-04T14:48:06.310711Z",
"structure_string": "Sm4 P6 Pt12\n1.0\n-2.063899 2.063899 23.046089\n2.063899 -2.063899 23.046089\n2.063899 2.063899 -23.046089\nSm P Pt\n4 6 12\ndirect\n0.049407 0.549407 0.500000 Sm\n0.299407 0.299407 0.000000 Sm\n0.450593 0.950593 0.500000 Sm\n0.700593 0.700593 0.000000 Sm\n0.825123 0.825123 0.000000 P\n0.750000 0.250000 0.500000 P\n0.575123 0.075123 0.500000 P\n0.924877 0.424877 0.500000 P\n0.000000 0.000000 0.000000 P\n0.174877 0.174877 0.000000 P\n0.897722 0.897722 0.000000 Pt\n0.399702 0.399702 0.000000 Pt\n0.647722 0.147722 0.500000 Pt\n0.102278 0.102278 0.000000 Pt\n0.149702 0.649702 0.500000 Pt\n0.774198 0.774198 0.000000 Pt\n0.225802 0.225802 0.000000 Pt\n0.852278 0.352278 0.500000 Pt\n0.975802 0.475802 0.500000 Pt\n0.600298 0.600298 0.000000 Pt\n0.350298 0.850298 0.500000 Pt\n0.524198 0.024198 0.500000 Pt\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sm",
"P",
"Pt"
],
"chemical_system": "P-Pt-Sm",
"density": 13.2288495094398,
"density_atomic": 0.05602586539576588,
"volume": 392.67577295937025,
"volume_molar": 10.748858080923316,
"formula_full": "Sm4 P6 Pt12",
"formula_reduced": "Sm2(PPt2)3",
"formula_anonymous": "A2B3C6",
"energy": -145.99112944,
"energy_per_atom": -6.635960429090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.99112944,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001697,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.089000Z",
"spacegroup": 141
}
]
}