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=57",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=55",
"results": [
{
"id": "mp-990238",
"created_at": "2022-09-04T14:42:10.507385Z",
"structure_string": "Au1 O2 F6\n1.0\n5.063586 0.000000 0.000000\n1.211621 4.999051 0.000000\n1.028428 0.359952 5.120992\nAu O F\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Au\n0.392842 0.497730 0.474233 O\n0.607158 0.502270 0.525767 O\n0.938273 0.717215 0.815919 F\n0.219679 0.111223 0.674190 F\n0.780321 0.888777 0.325810 F\n0.665528 0.239198 0.909205 F\n0.334472 0.760802 0.090795 F\n0.061727 0.282785 0.184081 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Au",
"O",
"F"
],
"chemical_system": "Au-F-O",
"density": 4.393264784661673,
"density_atomic": 0.06942927882764904,
"volume": 129.62830886291593,
"volume_molar": 8.673776916147059,
"formula_full": "Au1 O2 F6",
"formula_reduced": "Au(OF3)2",
"formula_anonymous": "AB2C6",
"energy": -33.3056936,
"energy_per_atom": -3.700632622222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.2116936,
"band_gap": 0.1053000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9981492,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.865000Z",
"spacegroup": 2
},
{
"id": "mp-9902",
"created_at": "2022-09-04T14:45:56.740707Z",
"structure_string": "Sc4 Co2 Si4\n1.0\n1.976996 4.935255 0.000000\n-1.976996 4.935255 0.000000\n0.000000 4.538243 8.268793\nSc Co Si\n4 2 4\ndirect\n0.315959 0.315959 0.105413 Sc\n0.500294 0.500294 0.671758 Sc\n0.684041 0.684041 0.894587 Sc\n0.499706 0.499706 0.328242 Sc\n0.774505 0.774505 0.374397 Co\n0.225495 0.225495 0.625603 Co\n0.987726 0.987726 0.875027 Si\n0.144966 0.144966 0.430762 Si\n0.012274 0.012274 0.124973 Si\n0.855034 0.855034 0.569238 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sc",
"Co",
"Si"
],
"chemical_system": "Co-Sc-Si",
"density": 4.219678721251933,
"density_atomic": 0.06197442364281207,
"volume": 161.35688582817215,
"volume_molar": 9.717138790525018,
"formula_full": "Sc4 Co2 Si4",
"formula_reduced": "Sc2CoSi2",
"formula_anonymous": "AB2C2",
"energy": -69.38199365999999,
"energy_per_atom": -6.938199365999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.66599366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001921,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.859000Z",
"spacegroup": 12
},
{
"id": "mp-9901",
"created_at": "2022-09-04T14:48:26.112522Z",
"structure_string": "Sc6 Co4 Si6\n1.0\n1.963037 -4.967497 0.000000\n1.963037 4.967497 0.000000\n0.000000 0.000000 12.802442\nSc Co Si\n6 4 6\ndirect\n0.857025 0.142975 0.750000 Sc\n0.579864 0.420136 0.613107 Sc\n0.579864 0.420136 0.886893 Sc\n0.420136 0.579864 0.113107 Sc\n0.142975 0.857025 0.250000 Sc\n0.420136 0.579864 0.386893 Sc\n0.284734 0.715266 0.583166 Co\n0.715266 0.284734 0.083166 Co\n0.284734 0.715266 0.916834 Co\n0.715266 0.284734 0.416834 Co\n0.836058 0.163942 0.250000 Si\n0.113645 0.886355 0.459230 Si\n0.113645 0.886355 0.040770 Si\n0.886355 0.113645 0.540770 Si\n0.163942 0.836058 0.750000 Si\n0.886355 0.113645 0.959230 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sc",
"Co",
"Si"
],
"chemical_system": "Co-Sc-Si",
"density": 4.482373087418241,
"density_atomic": 0.0640812642203212,
"volume": 249.68296419667297,
"volume_molar": 9.397662223540031,
"formula_full": "Sc6 Co4 Si6",
"formula_reduced": "Sc3Co2Si3",
"formula_anonymous": "A2B3C3",
"energy": -111.92300193,
"energy_per_atom": -6.995187620625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.34900193,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0059621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:14.553000Z",
"spacegroup": 63
},
{
"id": "mp-990091",
"created_at": "2022-09-04T14:45:36.543314Z",
"structure_string": "Ag8 W4 S16\n1.0\n7.384332 0.000000 0.000000\n0.000000 7.852056 0.000000\n0.000000 0.000000 12.058650\nAg W S\n8 4 16\ndirect\n0.093179 0.750000 0.045687 Ag\n0.906821 0.250000 0.954313 Ag\n0.593179 0.750000 0.454313 Ag\n0.406821 0.250000 0.545687 Ag\n0.364076 0.750000 0.870962 Ag\n0.635924 0.250000 0.129038 Ag\n0.864076 0.750000 0.629038 Ag\n0.135924 0.250000 0.370962 Ag\n0.184841 0.750000 0.454973 W\n0.815159 0.250000 0.545027 W\n0.684841 0.750000 0.045027 W\n0.315159 0.250000 0.954973 W\n0.662236 0.474469 0.610267 S\n0.337764 0.974469 0.389733 S\n0.162236 0.025531 0.889733 S\n0.837764 0.525531 0.110267 S\n0.337764 0.525531 0.389733 S\n0.662236 0.025531 0.610267 S\n0.837764 0.974469 0.110267 S\n0.162236 0.474469 0.889733 S\n0.914055 0.750000 0.378857 S\n0.085945 0.250000 0.621143 S\n0.414055 0.750000 0.121143 S\n0.585945 0.250000 0.878857 S\n0.302838 0.250000 0.139664 S\n0.697162 0.750000 0.860336 S\n0.802838 0.250000 0.360336 S\n0.197162 0.750000 0.639664 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ag",
"W",
"S"
],
"chemical_system": "Ag-S-W",
"density": 5.014355634701696,
"density_atomic": 0.04004651597410821,
"volume": 699.1869159879776,
"volume_molar": 15.037864377249628,
"formula_full": "Ag8 W4 S16",
"formula_reduced": "Ag2WS4",
"formula_anonymous": "AB2C4",
"energy": -154.65296115,
"energy_per_atom": -5.523320041071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.60496115,
"band_gap": 0.8692999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.634000Z",
"spacegroup": 62
},
{
"id": "mp-990086",
"created_at": "2022-09-04T14:45:29.920641Z",
"structure_string": "Mo18 H2 S36\n1.0\n3.168089 0.000000 0.000000\n0.000000 13.205179 0.000000\n0.000000 0.000000 43.297679\nMo H S\n18 2 36\ndirect\n0.000000 0.000000 0.298291 Mo\n0.000000 0.500000 0.127785 Mo\n0.500000 0.500000 0.191648 Mo\n0.000000 0.000000 0.170055 Mo\n0.000000 0.500000 0.255514 Mo\n0.500000 0.500000 0.063971 Mo\n0.000000 0.500000 0.383281 Mo\n0.000000 0.000000 0.042018 Mo\n0.000000 0.000000 0.426337 Mo\n0.500000 0.000000 0.362279 Mo\n0.500000 0.500000 0.447395 Mo\n0.500000 0.000000 0.234161 Mo\n0.000000 0.500000 0.507754 Mo\n0.500000 0.000000 0.106061 Mo\n0.500000 0.500000 0.319394 Mo\n0.000000 0.500000 0.999928 Mo\n0.500000 0.000000 0.981222 Mo\n0.500000 0.000000 0.487725 Mo\n0.000000 0.096751 0.543283 H\n0.000000 0.903249 0.543283 H\n0.500000 0.385500 0.977628 S\n0.500000 0.118560 0.319730 S\n0.000000 0.618164 0.425877 S\n0.000000 0.118583 0.127419 S\n0.500000 0.118355 0.063465 S\n0.500000 0.381246 0.106385 S\n0.500000 0.881440 0.319730 S\n0.000000 0.120265 0.512647 S\n0.000000 0.881417 0.127419 S\n0.000000 0.618653 0.170256 S\n0.500000 0.121776 0.447172 S\n0.500000 0.618754 0.106385 S\n0.500000 0.614500 0.977628 S\n0.500000 0.381397 0.361920 S\n0.000000 0.381836 0.425877 S\n0.500000 0.618655 0.234124 S\n0.000000 0.879735 0.512647 S\n0.500000 0.378594 0.490645 S\n0.000000 0.118500 0.255622 S\n0.500000 0.118536 0.191480 S\n0.000000 0.118406 0.383673 S\n0.000000 0.879244 0.998817 S\n0.500000 0.621406 0.490645 S\n0.500000 0.381345 0.234124 S\n0.500000 0.618603 0.361920 S\n0.000000 0.381486 0.042405 S\n0.000000 0.381347 0.170256 S\n0.000000 0.881500 0.255622 S\n0.500000 0.881645 0.063465 S\n0.000000 0.618642 0.298014 S\n0.500000 0.881464 0.191480 S\n0.000000 0.381358 0.298014 S\n0.000000 0.881594 0.383673 S\n0.500000 0.878224 0.447172 S\n0.000000 0.120756 0.998817 S\n0.000000 0.618514 0.042405 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mo",
"H",
"S"
],
"chemical_system": "H-Mo-S",
"density": 2.6431938422765766,
"density_atomic": 0.030915889368890826,
"volume": 1811.3662955577176,
"volume_molar": 19.479112142443462,
"formula_full": "Mo18 H2 S36",
"formula_reduced": "Mo9HS18",
"formula_anonymous": "AB9C18",
"energy": -407.17439596,
"energy_per_atom": -7.270971356428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.06639596,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1540733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.627000Z",
"spacegroup": 25
},
{
"id": "mp-990084",
"created_at": "2022-09-04T14:42:55.681588Z",
"structure_string": "Na2 Cl1\n1.0\n6.824272 -1.967387 0.000000\n6.824272 1.967387 0.000000\n6.257089 0.000000 3.360081\nNa Cl\n2 1\ndirect\n0.248926 0.248926 0.248926 Na\n0.751074 0.751074 0.751074 Na\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Na",
"Cl"
],
"chemical_system": "Cl-Na",
"density": 1.49872241498256,
"density_atomic": 0.033250286086787324,
"volume": 90.22478760542488,
"volume_molar": 18.1115457000324,
"formula_full": "Na2 Cl1",
"formula_reduced": "Na2Cl",
"formula_anonymous": "AB2",
"energy": -8.40039711,
"energy_per_atom": -2.80013237,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.786397109999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000228,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.772000Z",
"spacegroup": 166
},
{
"id": "mp-990083",
"created_at": "2022-09-04T14:44:19.105358Z",
"structure_string": "Mo18 S36\n1.0\n3.162981 0.000000 0.000000\n0.000000 13.020965 0.000000\n0.000000 0.000000 43.476517\nMo S\n18 36\ndirect\n0.000000 0.000000 0.053033 Mo\n0.000000 0.500000 0.883181 Mo\n0.500000 0.500000 0.946967 Mo\n0.000000 0.000000 0.925326 Mo\n0.000000 0.500000 0.010783 Mo\n0.500000 0.500000 0.819559 Mo\n0.000000 0.500000 0.138645 Mo\n0.000000 0.000000 0.796931 Mo\n0.000000 0.000000 0.180441 Mo\n0.500000 0.000000 0.116819 Mo\n0.500000 0.500000 0.203069 Mo\n0.500000 0.000000 0.989217 Mo\n0.000000 0.500000 0.262789 Mo\n0.500000 0.000000 0.861355 Mo\n0.500000 0.500000 0.074674 Mo\n0.000000 0.500000 0.755720 Mo\n0.500000 0.000000 0.737211 Mo\n0.500000 0.000000 0.244280 Mo\n0.500000 0.384243 0.733170 S\n0.500000 0.120459 0.074411 S\n0.000000 0.619968 0.181241 S\n0.000000 0.120255 0.882769 S\n0.500000 0.119968 0.818759 S\n0.500000 0.379435 0.861814 S\n0.500000 0.879541 0.074411 S\n0.000000 0.115757 0.266830 S\n0.000000 0.879745 0.882769 S\n0.000000 0.620459 0.925589 S\n0.500000 0.120227 0.201950 S\n0.500000 0.620565 0.861814 S\n0.500000 0.615757 0.733170 S\n0.500000 0.379745 0.117231 S\n0.000000 0.380032 0.181241 S\n0.500000 0.620466 0.989408 S\n0.000000 0.884243 0.266830 S\n0.500000 0.374566 0.245796 S\n0.000000 0.120466 0.010592 S\n0.500000 0.120438 0.946738 S\n0.000000 0.120565 0.138186 S\n0.000000 0.874566 0.754204 S\n0.500000 0.625434 0.245796 S\n0.500000 0.379534 0.989408 S\n0.500000 0.620255 0.117231 S\n0.000000 0.379773 0.798050 S\n0.000000 0.379541 0.925589 S\n0.000000 0.879534 0.010592 S\n0.500000 0.880032 0.818759 S\n0.000000 0.620438 0.053262 S\n0.500000 0.879562 0.946738 S\n0.000000 0.379562 0.053262 S\n0.000000 0.879435 0.138186 S\n0.500000 0.879773 0.201950 S\n0.000000 0.125434 0.754204 S\n0.000000 0.620227 0.798050 S\n",
"nsites": 54,
"nelements": 2,
"elements": [
"Mo",
"S"
],
"chemical_system": "Mo-S",
"density": 2.6720036578961808,
"density_atomic": 0.030157772495745208,
"volume": 1790.583174125959,
"volume_molar": 19.96878503161873,
"formula_full": "Mo18 S36",
"formula_reduced": "MoS2",
"formula_anonymous": "AB2",
"energy": -400.03462591,
"energy_per_atom": -7.4080486279629625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.92662591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6636182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.330000Z",
"spacegroup": 59
},
{
"id": "mp-990076",
"created_at": "2022-09-04T14:43:43.801656Z",
"structure_string": "P2 O5\n1.0\n3.092748 0.000000 0.000000\n0.000000 3.268989 0.000000\n0.000000 0.000000 5.920383\nP O\n2 5\ndirect\n0.000000 0.000000 0.000000 P\n0.500000 0.000000 0.500000 P\n0.000000 0.000000 0.689377 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.310623 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 7,
"nelements": 2,
"elements": [
"P",
"O"
],
"chemical_system": "O-P",
"density": 3.937857021427678,
"density_atomic": 0.11694731174547379,
"volume": 59.85601460626068,
"volume_molar": 5.149447789878825,
"formula_full": "P2 O5",
"formula_reduced": "P2O5",
"formula_anonymous": "A2B5",
"energy": -47.90033297,
"energy_per_atom": -6.84290471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.46533297,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.311000Z",
"spacegroup": 47
},
{
"id": "mp-9900",
"created_at": "2022-09-04T14:48:24.526911Z",
"structure_string": "Ag4 Ge2 S6\n1.0\n3.532381 -5.992690 0.000000\n3.532381 5.992690 0.000000\n0.000000 0.000000 6.545330\nAg Ge S\n4 2 6\ndirect\n0.995920 0.309970 0.490117 Ag\n0.004080 0.690030 0.990117 Ag\n0.309970 0.995920 0.490117 Ag\n0.690030 0.004080 0.990117 Ag\n0.339234 0.339234 0.959468 Ge\n0.660766 0.660766 0.459468 Ge\n0.642665 0.642665 0.823628 S\n0.357335 0.357335 0.323628 S\n0.963532 0.651607 0.376836 S\n0.651607 0.963532 0.376836 S\n0.348393 0.036468 0.876836 S\n0.036468 0.348393 0.876836 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ag",
"Ge",
"S"
],
"chemical_system": "Ag-Ge-S",
"density": 4.608983790376646,
"density_atomic": 0.04330423295512619,
"volume": 277.1091688065447,
"volume_molar": 13.90658683699678,
"formula_full": "Ag4 Ge2 S6",
"formula_reduced": "Ag2GeS3",
"formula_anonymous": "AB2C3",
"energy": -51.04611977,
"energy_per_atom": -4.253843314166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.02811977,
"band_gap": 0.4646000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003545,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.915000Z",
"spacegroup": 36
},
{
"id": "mp-990",
"created_at": "2022-09-04T14:42:28.508212Z",
"structure_string": "Ho1 Au2\n1.0\n-1.870849 1.870849 4.525294\n1.870849 -1.870849 4.525294\n1.870849 1.870849 -4.525294\nHo Au\n1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.664434 0.664434 0.000000 Au\n0.335566 0.335566 0.000000 Au\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ho",
"Au"
],
"chemical_system": "Au-Ho",
"density": 14.647737477037579,
"density_atomic": 0.04735185437695837,
"volume": 63.35549134185152,
"volume_molar": 12.717856225986372,
"formula_full": "Ho1 Au2",
"formula_reduced": "HoAu2",
"formula_anonymous": "AB2",
"energy": -13.74899794,
"energy_per_atom": -4.5829993133333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.74899794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043878,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.759000Z",
"spacegroup": 139
},
{
"id": "mp-99",
"created_at": "2022-09-04T14:39:13.064391Z",
"structure_string": "Er2\n1.0\n1.793652 -3.106697 0.000000\n1.793652 3.106697 0.000000\n0.000000 0.000000 5.545683\nEr\n2\ndirect\n0.333333 0.666667 0.250000 Er\n0.666667 0.333333 0.750000 Er\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Er"
],
"chemical_system": "Er",
"density": 8.987656551709964,
"density_atomic": 0.03235995245436004,
"volume": 61.804787965024616,
"volume_molar": 18.60985663836661,
"formula_full": "Er2",
"formula_reduced": "Er",
"formula_anonymous": "A",
"energy": -9.12207932,
"energy_per_atom": -4.56103966,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.12207932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5174163,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.120000Z",
"spacegroup": 194
},
{
"id": "mp-9899",
"created_at": "2022-09-04T14:43:55.616796Z",
"structure_string": "Ba2 Ag2 P2\n1.0\n2.265988 -3.924807 0.000000\n2.265988 3.924807 0.000000\n0.000000 0.000000 9.037968\nBa Ag P\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.250000 Ag\n0.666667 0.333333 0.750000 P\n0.333333 0.666667 0.250000 P\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Ag",
"P"
],
"chemical_system": "Ag-Ba-P",
"density": 5.7052838278433535,
"density_atomic": 0.03732282807967864,
"volume": 160.7595219523799,
"volume_molar": 16.135274495125696,
"formula_full": "Ba2 Ag2 P2",
"formula_reduced": "BaAgP",
"formula_anonymous": "ABC",
"energy": -24.69004244,
"energy_per_atom": -4.1150070733333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.69004244,
"band_gap": 0.1217000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027942,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.485000Z",
"spacegroup": 194
}
]
}