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=formation_energy_per_atom&page=12125",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12123",
"results": [
{
"id": "mp-554443",
"created_at": "2022-09-04T14:47:43.919143Z",
"structure_string": "Na48 Se16 O72\n1.0\n7.925103 0.000000 0.000000\n0.000000 14.939847 0.000000\n0.000000 0.000000 16.079837\nNa Se O\n48 16 72\ndirect\n0.469740 0.840954 0.728900 Na\n0.250000 0.740308 0.878927 Na\n0.250000 0.007246 0.635439 Na\n0.969740 0.159046 0.271100 Na\n0.465426 0.618690 0.737965 Na\n0.250000 0.231157 0.886761 Na\n0.030260 0.659046 0.228900 Na\n0.750000 0.731157 0.613239 Na\n0.034574 0.881310 0.237965 Na\n0.531771 0.378778 0.481719 Na\n0.534574 0.381310 0.262035 Na\n0.040584 0.657013 0.021798 Na\n0.534574 0.118689 0.762035 Na\n0.530260 0.340954 0.771100 Na\n0.750000 0.952145 0.862992 Na\n0.750000 0.259692 0.121073 Na\n0.250000 0.492754 0.135439 Na\n0.040584 0.842987 0.521798 Na\n0.459416 0.842987 0.521798 Na\n0.531771 0.121222 0.981719 Na\n0.468229 0.878778 0.018281 Na\n0.968229 0.378778 0.481719 Na\n0.750000 0.507246 0.864561 Na\n0.965426 0.118689 0.762035 Na\n0.959416 0.342987 0.978202 Na\n0.969740 0.340954 0.771100 Na\n0.468229 0.621222 0.518281 Na\n0.965426 0.381310 0.262035 Na\n0.034574 0.618690 0.737965 Na\n0.540584 0.342987 0.978202 Na\n0.750000 0.547855 0.362992 Na\n0.250000 0.047855 0.137008 Na\n0.465426 0.881310 0.237965 Na\n0.540584 0.157013 0.478202 Na\n0.250000 0.759692 0.378927 Na\n0.750000 0.768843 0.113239 Na\n0.250000 0.452145 0.637008 Na\n0.250000 0.268843 0.386761 Na\n0.031771 0.878778 0.018281 Na\n0.031771 0.621222 0.518281 Na\n0.030260 0.840954 0.728900 Na\n0.750000 0.240308 0.621073 Na\n0.750000 0.992754 0.364561 Na\n0.530260 0.159046 0.271100 Na\n0.469740 0.659046 0.228900 Na\n0.959416 0.157013 0.478202 Na\n0.459416 0.657013 0.021798 Na\n0.968229 0.121222 0.981719 Na\n0.750000 0.737937 0.873502 Se\n0.750000 0.020670 0.132953 Se\n0.250000 0.483452 0.882058 Se\n0.750000 0.479330 0.632953 Se\n0.250000 0.773086 0.128352 Se\n0.750000 0.516548 0.117942 Se\n0.750000 0.273086 0.371648 Se\n0.250000 0.016548 0.382058 Se\n0.750000 0.226914 0.871648 Se\n0.750000 0.983452 0.617942 Se\n0.250000 0.979330 0.867047 Se\n0.250000 0.262063 0.126498 Se\n0.750000 0.762063 0.373502 Se\n0.250000 0.726914 0.628352 Se\n0.250000 0.520670 0.367047 Se\n0.250000 0.237937 0.626498 Se\n0.750000 0.537647 0.543795 O\n0.750000 0.962353 0.043795 O\n0.250000 0.601555 0.628457 O\n0.250000 0.772989 0.012761 O\n0.750000 0.352501 0.871265 O\n0.077066 0.016139 0.321688 O\n0.077870 0.327553 0.125211 O\n0.077870 0.172447 0.625211 O\n0.250000 0.898445 0.128457 O\n0.750000 0.550078 0.714267 O\n0.750000 0.272989 0.487239 O\n0.750000 0.806691 0.956181 O\n0.750000 0.890480 0.558819 O\n0.076234 0.914634 0.864720 O\n0.750000 0.272062 0.256479 O\n0.250000 0.647499 0.128735 O\n0.981925 0.273545 0.372147 O\n0.250000 0.193309 0.043819 O\n0.577066 0.983861 0.678312 O\n0.250000 0.306691 0.543819 O\n0.250000 0.927217 0.444841 O\n0.577870 0.672447 0.874789 O\n0.250000 0.572783 0.944841 O\n0.250000 0.037647 0.956205 O\n0.750000 0.949922 0.214267 O\n0.750000 0.609520 0.058819 O\n0.576234 0.085366 0.135280 O\n0.250000 0.727011 0.512761 O\n0.250000 0.449922 0.285733 O\n0.250000 0.727938 0.743521 O\n0.922934 0.983861 0.678312 O\n0.750000 0.227938 0.756479 O\n0.750000 0.693309 0.456181 O\n0.250000 0.109520 0.441181 O\n0.250000 0.462353 0.456205 O\n0.750000 0.227011 0.987239 O\n0.250000 0.050078 0.785733 O\n0.923766 0.085366 0.135280 O\n0.750000 0.802863 0.787660 O\n0.750000 0.398445 0.371543 O\n0.422934 0.016139 0.321688 O\n0.018075 0.773545 0.127853 O\n0.250000 0.852501 0.628735 O\n0.250000 0.302863 0.712340 O\n0.076234 0.585366 0.364720 O\n0.250000 0.197137 0.212340 O\n0.922130 0.827553 0.374789 O\n0.922934 0.516139 0.178312 O\n0.750000 0.101555 0.871543 O\n0.750000 0.147499 0.371265 O\n0.422934 0.483861 0.821688 O\n0.250000 0.772062 0.243521 O\n0.518075 0.226455 0.872147 O\n0.750000 0.427217 0.055159 O\n0.077066 0.483861 0.821688 O\n0.018075 0.726455 0.627853 O\n0.422130 0.327553 0.125211 O\n0.518075 0.273545 0.372147 O\n0.423766 0.585366 0.364720 O\n0.422130 0.172447 0.625211 O\n0.922130 0.672447 0.874789 O\n0.981925 0.226455 0.872147 O\n0.577870 0.827553 0.374789 O\n0.423766 0.914634 0.864720 O\n0.576234 0.414634 0.635280 O\n0.481926 0.773545 0.127853 O\n0.750000 0.697137 0.287660 O\n0.923766 0.414634 0.635280 O\n0.481926 0.726455 0.627853 O\n0.577066 0.516139 0.178312 O\n0.250000 0.390480 0.941181 O\n0.750000 0.072783 0.555159 O\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Na",
"Se",
"O"
],
"chemical_system": "Na-O-Se",
"density": 3.069121973819086,
"density_atomic": 0.07143420259732304,
"volume": 1903.849907398512,
"volume_molar": 8.430332447255003,
"formula_full": "Na48 Se16 O72",
"formula_reduced": "Na6Se2O9",
"formula_anonymous": "A2B6C9",
"energy": -708.83916062,
"energy_per_atom": -5.212052651617647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -659.37516062,
"band_gap": 1.1291999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3471608,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.009000Z",
"spacegroup": 62
},
{
"id": "mp-1233083",
"created_at": "2022-09-04T14:47:43.988295Z",
"structure_string": "Sr2 Ca1 V2 Si4 O14\n1.0\n5.193488 0.000000 -1.886621\n-0.092465 7.366825 -0.254536\n-0.058211 -0.271208 7.931383\nSr Ca V Si O\n2 1 2 4 14\ndirect\n0.193630 0.775879 0.401408 Sr\n0.792222 0.224121 0.598592 Sr\n0.066123 0.500000 0.000000 Ca\n0.881254 0.784180 0.776311 V\n0.104942 0.215820 0.223689 V\n0.413656 0.475211 0.780001 Si\n0.633654 0.524789 0.219999 Si\n0.600658 0.967269 0.213470 Si\n0.387189 0.032731 0.786530 Si\n0.641686 0.750123 0.270614 O\n0.371072 0.249877 0.729386 O\n0.531818 0.500000 0.000000 O\n0.490768 0.000000 0.000000 O\n0.630054 0.549352 0.704369 O\n0.925685 0.450648 0.295631 O\n0.406236 0.049194 0.313717 O\n0.092519 0.950806 0.686283 O\n0.976660 0.212935 0.977106 O\n0.999556 0.787065 0.022894 O\n0.886467 0.059659 0.316691 O\n0.569777 0.940341 0.683309 O\n0.128711 0.560895 0.721797 O\n0.406914 0.439105 0.278203 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"V",
"Si",
"O"
],
"chemical_system": "Ca-O-Si-Sr-V",
"density": 3.5906367204200715,
"density_atomic": 0.07609946809012727,
"volume": 302.2360152735929,
"volume_molar": 7.913512290082985,
"formula_full": "Sr2 Ca1 V2 Si4 O14",
"formula_reduced": "Sr2CaV2(Si2O7)2",
"formula_anonymous": "AB2C2D4E14",
"energy": -183.53793923,
"energy_per_atom": -7.979910401304348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.51993923,
"band_gap": 2.0797,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.249000Z",
"spacegroup": 5
},
{
"id": "mp-1202654",
"created_at": "2022-09-04T14:47:44.279630Z",
"structure_string": "Na4 Cr4 N4 O24\n1.0\n0.000000 0.000000 7.953987\n7.428982 0.000000 0.000000\n0.000000 10.270803 0.000000\nNa Cr N O\n4 4 4 24\ndirect\n0.588582 0.655173 0.035569 Na\n0.088582 0.844827 0.964431 Na\n0.411418 0.155173 0.464431 Na\n0.911418 0.344827 0.535569 Na\n0.113414 0.869915 0.647865 Cr\n0.613414 0.630085 0.352135 Cr\n0.886586 0.369915 0.852135 Cr\n0.386586 0.130085 0.147865 Cr\n0.107694 0.832185 0.288547 N\n0.607694 0.667815 0.711453 N\n0.892306 0.332185 0.211453 N\n0.392306 0.167815 0.788547 N\n0.279747 0.835090 0.735095 O\n0.779747 0.664910 0.264905 O\n0.720253 0.335090 0.764905 O\n0.220253 0.164910 0.235095 O\n0.951675 0.889031 0.742921 O\n0.451675 0.610969 0.257079 O\n0.048325 0.389031 0.757079 O\n0.548325 0.110969 0.242921 O\n0.073896 0.664710 0.548820 O\n0.573896 0.835290 0.451180 O\n0.926104 0.164710 0.951180 O\n0.426104 0.335290 0.048820 O\n0.361977 0.953271 0.053147 O\n0.861977 0.546729 0.946853 O\n0.638023 0.453271 0.446853 O\n0.138023 0.046729 0.553147 O\n0.790309 0.919411 0.036181 O\n0.290309 0.580589 0.963819 O\n0.209691 0.419411 0.463819 O\n0.709691 0.080589 0.536181 O\n0.760099 0.073286 0.988307 O\n0.260099 0.426714 0.011693 O\n0.239901 0.573286 0.511693 O\n0.739901 0.926714 0.488307 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Na",
"Cr",
"N",
"O"
],
"chemical_system": "Cr-N-Na-O",
"density": 2.0245865119427076,
"density_atomic": 0.059317647461065076,
"volume": 606.902018891253,
"volume_molar": 10.152359403586956,
"formula_full": "Na4 Cr4 N4 O24",
"formula_reduced": "NaCrNO6",
"formula_anonymous": "ABCD6",
"energy": -204.51446204,
"energy_per_atom": -5.680957278888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.65446204,
"band_gap": 1.2012,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002773,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.266000Z",
"spacegroup": 19
},
{
"id": "mp-1226085",
"created_at": "2022-09-04T14:47:46.219165Z",
"structure_string": "Co1 Cu2 Sn3 S8\n1.0\n6.329267 -3.665840 0.000000\n6.329267 3.665840 0.000000\n4.206055 0.000000 5.983904\nCo Cu Sn S\n1 2 3 8\ndirect\n0.000000 0.000000 0.000000 Co\n0.380097 0.380097 0.380097 Cu\n0.619903 0.619903 0.619903 Cu\n0.500000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.250843 0.250843 0.250843 S\n0.770644 0.230510 0.230510 S\n0.230510 0.230510 0.770644 S\n0.230510 0.770644 0.230510 S\n0.749157 0.749157 0.749157 S\n0.229356 0.769490 0.769490 S\n0.769490 0.769490 0.229356 S\n0.769490 0.229356 0.769490 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Co",
"Cu",
"Sn",
"S"
],
"chemical_system": "Co-Cu-S-Sn",
"density": 4.776147805397681,
"density_atomic": 0.050418102866527044,
"volume": 277.6780403075163,
"volume_molar": 11.944401747805834,
"formula_full": "Co1 Cu2 Sn3 S8",
"formula_reduced": "CoCu2Sn3S8",
"formula_anonymous": "AB2C3D8",
"energy": -69.46269554,
"energy_per_atom": -4.96162111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.43869554,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.999403,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.685000Z",
"spacegroup": 166
},
{
"id": "mp-556798",
"created_at": "2022-09-04T14:47:43.638694Z",
"structure_string": "Ag4 Hg8 P4 O16\n1.0\n6.271685 0.000000 0.000000\n0.000000 8.849293 0.000000\n0.000000 0.000000 9.494392\nAg Hg P O\n4 8 4 16\ndirect\n0.000000 0.528826 0.148846 Ag\n0.000000 0.028826 0.351154 Ag\n0.000000 0.971174 0.648846 Ag\n0.000000 0.471174 0.851154 Ag\n0.213798 0.752975 0.467943 Hg\n0.786202 0.747025 0.967943 Hg\n0.786202 0.252975 0.032057 Hg\n0.786202 0.247025 0.532057 Hg\n0.213798 0.247025 0.532057 Hg\n0.213798 0.252975 0.032057 Hg\n0.213798 0.747025 0.967943 Hg\n0.786202 0.752975 0.467943 Hg\n0.500000 0.456188 0.285906 P\n0.500000 0.543812 0.714094 P\n0.500000 0.043812 0.785906 P\n0.500000 0.956188 0.214094 P\n0.290710 0.048624 0.197281 O\n0.500000 0.116189 0.635775 O\n0.500000 0.828769 0.097884 O\n0.500000 0.171231 0.902116 O\n0.709290 0.451376 0.697281 O\n0.500000 0.328769 0.402116 O\n0.290710 0.951376 0.802719 O\n0.500000 0.883811 0.364225 O\n0.709290 0.951376 0.802719 O\n0.500000 0.616189 0.864225 O\n0.290710 0.548624 0.302719 O\n0.709290 0.048624 0.197281 O\n0.500000 0.383811 0.135775 O\n0.500000 0.671231 0.597884 O\n0.709290 0.548624 0.302719 O\n0.290710 0.451376 0.697281 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"P",
"O"
],
"chemical_system": "Ag-Hg-O-P",
"density": 7.613776461170054,
"density_atomic": 0.06072814387450046,
"volume": 526.9385487251272,
"volume_molar": 9.91655660091511,
"formula_full": "Ag4 Hg8 P4 O16",
"formula_reduced": "AgHg2PO4",
"formula_anonymous": "ABC2D4",
"energy": -162.94451861,
"energy_per_atom": -5.0920162065625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.95251861,
"band_gap": 1.1892000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.972000Z",
"spacegroup": 55
},
{
"id": "mp-1112081",
"created_at": "2022-09-04T14:47:43.793132Z",
"structure_string": "K2 Tl1 Ag1 Cl6\n1.0\n0.000000 5.309369 5.309369\n5.309369 0.000000 5.309369\n5.309369 5.309369 0.000000\nK Tl Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Ag\n0.751065 0.248935 0.248935 Cl\n0.248935 0.248935 0.751065 Cl\n0.248935 0.751065 0.751065 Cl\n0.248935 0.751065 0.248935 Cl\n0.751065 0.248935 0.751065 Cl\n0.751065 0.751065 0.248935 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Tl",
"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-K-Tl",
"density": 3.3460104826645223,
"density_atomic": 0.03340729215054485,
"volume": 299.33584425030705,
"volume_molar": 18.026425885887857,
"formula_full": "K2 Tl1 Ag1 Cl6",
"formula_reduced": "K2TlAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -33.64614583,
"energy_per_atom": -3.3646145830000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.96214583,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.366000Z",
"spacegroup": 225
},
{
"id": "mp-16663",
"created_at": "2022-09-04T14:47:43.828879Z",
"structure_string": "Ba12 Y4 Ti8 O34\n1.0\n3.001164 -5.198169 0.000000\n3.001164 5.198169 0.000000\n0.000000 0.000000 30.019669\nBa Y Ti O\n12 4 8 34\ndirect\n0.666667 0.333333 0.815478 Ba\n0.333333 0.666667 0.184522 Ba\n0.666667 0.333333 0.410389 Ba\n0.333333 0.666667 0.910389 Ba\n0.333333 0.666667 0.589611 Ba\n0.666667 0.333333 0.089611 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.333333 0.666667 0.315478 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.666667 0.333333 0.684522 Ba\n0.000000 0.000000 0.626873 Y\n0.000000 0.000000 0.873127 Y\n0.000000 0.000000 0.373127 Y\n0.000000 0.000000 0.126873 Y\n0.666667 0.333333 0.296156 Ti\n0.333333 0.666667 0.796156 Ti\n0.333333 0.666667 0.703844 Ti\n0.666667 0.333333 0.203844 Ti\n0.666667 0.333333 0.554739 Ti\n0.666667 0.333333 0.945261 Ti\n0.333333 0.666667 0.054739 Ti\n0.333333 0.666667 0.445261 Ti\n0.481603 0.963205 0.750000 O\n0.518397 0.481603 0.250000 O\n0.963205 0.481603 0.250000 O\n0.036795 0.518397 0.750000 O\n0.481603 0.518397 0.750000 O\n0.518397 0.036795 0.250000 O\n0.351592 0.175796 0.330273 O\n0.824204 0.175796 0.330273 O\n0.824204 0.648408 0.330273 O\n0.175796 0.351592 0.830273 O\n0.648408 0.824204 0.669727 O\n0.648408 0.824204 0.830273 O\n0.175796 0.824204 0.830273 O\n0.824204 0.648408 0.169727 O\n0.824204 0.175796 0.169727 O\n0.175796 0.824204 0.669727 O\n0.175796 0.351592 0.669727 O\n0.351592 0.175796 0.169727 O\n0.663695 0.831848 0.422567 O\n0.168152 0.831848 0.422567 O\n0.168152 0.336305 0.422567 O\n0.831848 0.663695 0.922567 O\n0.336305 0.168152 0.577433 O\n0.336305 0.168152 0.922567 O\n0.333333 0.666667 0.995574 O\n0.666667 0.333333 0.495574 O\n0.666667 0.333333 0.004426 O\n0.333333 0.666667 0.504426 O\n0.663695 0.831848 0.077433 O\n0.831848 0.663695 0.577433 O\n0.831848 0.168152 0.577433 O\n0.168152 0.831848 0.077433 O\n0.168152 0.336305 0.077433 O\n0.831848 0.168152 0.922567 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti-Y",
"density": 5.195284338903919,
"density_atomic": 0.061922998109823206,
"volume": 936.6471548605319,
"volume_molar": 9.725208636247656,
"formula_full": "Ba12 Y4 Ti8 O34",
"formula_reduced": "Ba6Y2Ti4O17",
"formula_anonymous": "A2B4C6D17",
"energy": -485.18349981,
"energy_per_atom": -8.365232755344827,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -461.82549981,
"band_gap": 2.6243,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.99e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.289000Z",
"spacegroup": 194
},
{
"id": "mp-974627",
"created_at": "2022-09-04T14:47:43.993207Z",
"structure_string": "K3 Tl1\n1.0\n5.906420 0.000000 0.000000\n0.000000 5.906420 0.000000\n0.000000 0.000000 5.906420\nK Tl\n3 1\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Tl"
],
"chemical_system": "K-Tl",
"density": 2.5923745510613614,
"density_atomic": 0.019412747838713815,
"volume": 206.05017039488928,
"volume_molar": 31.0215782435002,
"formula_full": "K3 Tl1",
"formula_reduced": "K3Tl",
"formula_anonymous": "AB3",
"energy": -5.63942527,
"energy_per_atom": -1.4098563175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.63942527,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0151086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.058000Z",
"spacegroup": 221
},
{
"id": "mp-1221711",
"created_at": "2022-09-04T14:47:44.007547Z",
"structure_string": "Mn1 Au4\n1.0\n11.423004 -1.499465 0.000000\n11.423004 1.499465 0.000000\n11.226173 0.000000 2.589680\nMn Au\n1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.605457 0.605457 0.605457 Au\n0.201712 0.201712 0.201712 Au\n0.798288 0.798288 0.798288 Au\n0.394543 0.394543 0.394543 Au\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Mn",
"Au"
],
"chemical_system": "Au-Mn",
"density": 15.775498462496527,
"density_atomic": 0.05636081232973913,
"volume": 88.71412233641138,
"volume_molar": 10.684978642194588,
"formula_full": "Mn1 Au4",
"formula_reduced": "MnAu4",
"formula_anonymous": "AB4",
"energy": -22.08988584,
"energy_per_atom": -4.417977168,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.08988584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9391116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.108000Z",
"spacegroup": 166
},
{
"id": "mp-752928",
"created_at": "2022-09-04T14:47:44.017228Z",
"structure_string": "Li2 Co2 S4\n1.0\n4.501807 0.000000 0.000000\n0.000000 3.412532 0.000000\n0.000000 0.062995 7.804028\nLi Co S\n2 2 4\ndirect\n0.250000 0.015755 0.124063 Li\n0.750000 0.984245 0.875937 Li\n0.750000 0.757259 0.370123 Co\n0.250000 0.242741 0.629877 Co\n0.750000 0.259943 0.174134 S\n0.250000 0.750912 0.443972 S\n0.750000 0.249088 0.556028 S\n0.250000 0.740057 0.825866 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Co",
"S"
],
"chemical_system": "Co-Li-S",
"density": 3.601256340843029,
"density_atomic": 0.06672791629499007,
"volume": 119.88985186700097,
"volume_molar": 9.024919545482858,
"formula_full": "Li2 Co2 S4",
"formula_reduced": "LiCoS2",
"formula_anonymous": "ABC2",
"energy": -42.02692519,
"energy_per_atom": -5.25336564875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.01492519,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005791,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.906000Z",
"spacegroup": 11
},
{
"id": "mp-756317",
"created_at": "2022-09-04T14:47:44.032328Z",
"structure_string": "Al4 Hg2 O8\n1.0\n0.000000 4.281905 4.281905\n4.281905 0.000000 4.281905\n4.281905 4.281905 0.000000\nAl Hg O\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Al\n0.625000 0.625000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.125000 0.625000 Al\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Hg\n0.397490 0.807529 0.397490 O\n0.397490 0.397490 0.807529 O\n0.852510 0.442471 0.852510 O\n0.852510 0.852510 0.442471 O\n0.852510 0.852510 0.852510 O\n0.442471 0.852510 0.852510 O\n0.807529 0.397490 0.397490 O\n0.397490 0.397490 0.397490 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"Hg",
"O"
],
"chemical_system": "Al-Hg-O",
"density": 6.737775668397361,
"density_atomic": 0.08916346905474382,
"volume": 157.0149765191886,
"volume_molar": 6.754044928761775,
"formula_full": "Al4 Hg2 O8",
"formula_reduced": "Al2HgO4",
"formula_anonymous": "AB2C4",
"energy": -90.77839864,
"energy_per_atom": -6.484171331428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.28239864,
"band_gap": 1.3461,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.904000Z",
"spacegroup": 227
},
{
"id": "mp-1184330",
"created_at": "2022-09-04T14:47:44.061442Z",
"structure_string": "Eu1 Cd1 Ag2\n1.0\n0.000000 3.640606 3.640606\n3.640606 0.000000 3.640606\n3.640606 3.640606 0.000000\nEu Cd Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Eu",
"Cd",
"Ag"
],
"chemical_system": "Ag-Cd-Eu",
"density": 8.26114183276324,
"density_atomic": 0.041448512967962904,
"volume": 96.50527156647932,
"volume_molar": 14.529208236384106,
"formula_full": "Eu1 Cd1 Ag2",
"formula_reduced": "EuCdAg2",
"formula_anonymous": "ABC2",
"energy": -17.77331305,
"energy_per_atom": -4.4433282625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.77331305,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0098481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.213000Z",
"spacegroup": 225
}
]
}