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&page=117",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=115",
"results": [
{
"id": "mp-831046",
"created_at": "2022-09-04T14:39:13.983413Z",
"structure_string": "Li4 Mn4 P4 H8 O20\n1.0\n0.000005 -0.000037 4.736688\n5.839866 8.210455 -0.000057\n-5.842973 8.212749 -0.000069\nLi Mn P H O\n4 4 4 8 20\ndirect\n0.093184 0.213425 0.212667 Li\n0.093539 0.713375 0.713017 Li\n0.593205 0.536582 0.037348 Li\n0.593532 0.036598 0.536983 Li\n0.020653 0.987173 0.986107 Mn\n0.520681 0.762850 0.263895 Mn\n0.021165 0.487184 0.486365 Mn\n0.521193 0.262808 0.763627 Mn\n0.599426 0.113018 0.113312 P\n0.599985 0.613085 0.613558 P\n0.099445 0.637013 0.136692 P\n0.099978 0.136894 0.636438 P\n0.558522 0.462087 0.329359 H\n0.557209 0.961841 0.829316 H\n0.058572 0.287916 0.920640 H\n0.057244 0.788136 0.420684 H\n0.057104 0.420258 0.787687 H\n0.056873 0.920303 0.287582 H\n0.556860 0.829695 0.962434 H\n0.557035 0.329730 0.462293 H\n0.273441 0.105495 0.105278 O\n0.273986 0.605415 0.605522 O\n0.773464 0.644525 0.144731 O\n0.773963 0.144564 0.644473 O\n0.691680 0.202920 0.202087 O\n0.692109 0.702987 0.702372 O\n0.191704 0.547125 0.047903 O\n0.192114 0.046992 0.547621 O\n0.685697 0.390879 0.391243 O\n0.684974 0.890760 0.891032 O\n0.185751 0.359112 0.858745 O\n0.184994 0.859233 0.358977 O\n0.727813 0.171474 0.960114 O\n0.728396 0.671643 0.460267 O\n0.227839 0.578548 0.289887 O\n0.228383 0.078335 0.789739 O\n0.227214 0.790129 0.077171 O\n0.228129 0.289982 0.576962 O\n0.728129 0.460006 0.673027 O\n0.727213 0.959906 0.172845 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.556010541501536,
"density_atomic": 0.08802559000774945,
"volume": 454.41331317948044,
"volume_molar": 6.841352337961985,
"formula_full": "Li4 Mn4 P4 H8 O20",
"formula_reduced": "LiMnPH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -277.59643591,
"energy_per_atom": -6.939910897750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.18443591,
"band_gap": 3.037100000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.961000Z",
"spacegroup": 31
},
{
"id": "mp-1185399",
"created_at": "2022-09-04T14:39:14.005191Z",
"structure_string": "Li1 Pm2 Sn1\n1.0\n0.000000 3.792102 3.792102\n3.792102 0.000000 3.792102\n3.792102 3.792102 0.000000\nLi Pm Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Pm",
"Sn"
],
"chemical_system": "Li-Pm-Sn",
"density": 6.328603688933094,
"density_atomic": 0.03667667561697766,
"volume": 109.06113852228191,
"volume_molar": 16.419538190676,
"formula_full": "Li1 Pm2 Sn1",
"formula_reduced": "LiPm2Sn",
"formula_anonymous": "ABC2",
"energy": -17.21334491,
"energy_per_atom": -4.3033362275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.21334491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0120349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.517000Z",
"spacegroup": 225
},
{
"id": "mp-755585",
"created_at": "2022-09-04T14:39:14.015467Z",
"structure_string": "Li2 Ag2 O4\n1.0\n1.657508 -2.870887 0.000000\n1.657508 2.870887 0.000000\n0.000000 0.000000 9.599129\nLi Ag O\n2 2 4\ndirect\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.333333 0.666667 0.667409 O\n0.333333 0.666667 0.832591 O\n0.666667 0.333333 0.167409 O\n0.666667 0.333333 0.332591 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Ag",
"O"
],
"chemical_system": "Ag-Li-O",
"density": 5.336976121062178,
"density_atomic": 0.08757021809411515,
"volume": 91.35525951759176,
"volume_molar": 6.876927899765841,
"formula_full": "Li2 Ag2 O4",
"formula_reduced": "LiAgO2",
"formula_anonymous": "ABC2",
"energy": -35.9201692,
"energy_per_atom": -4.49002115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.0601692,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.315000Z",
"spacegroup": 194
},
{
"id": "mp-1038946",
"created_at": "2022-09-04T14:39:14.021313Z",
"structure_string": "Ca2 Mg4\n1.0\n2.953969 5.115377 0.000000\n-2.953969 5.115377 0.000000\n0.000000 3.164521 5.649273\nCa Mg\n2 4\ndirect\n0.090774 0.909226 0.250000 Ca\n0.909226 0.090774 0.750000 Ca\n0.253594 0.417225 0.748640 Mg\n0.582775 0.746406 0.751360 Mg\n0.417225 0.253594 0.248640 Mg\n0.746406 0.582775 0.251360 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.7251935130090057,
"density_atomic": 0.03514350817642566,
"volume": 170.72854451180865,
"volume_molar": 17.135855446667286,
"formula_full": "Ca2 Mg4",
"formula_reduced": "CaMg2",
"formula_anonymous": "AB2",
"energy": -10.38945102,
"energy_per_atom": -1.73157517,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.38945102,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043644,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.907000Z",
"spacegroup": 15
},
{
"id": "mp-752576",
"created_at": "2022-09-04T14:39:14.030229Z",
"structure_string": "Li6 Fe5 W1 O12\n1.0\n4.526123 2.591234 0.000000\n-4.526123 2.591234 0.000000\n0.000000 1.590267 10.173579\nLi Fe W O\n6 5 1 12\ndirect\n0.056708 0.706991 0.755935 Li\n0.292296 0.943108 0.245872 Li\n0.618290 0.618290 0.245910 Li\n0.380594 0.380594 0.750207 Li\n0.706991 0.056708 0.755935 Li\n0.943108 0.292296 0.245872 Li\n0.661897 0.326305 0.999720 Fe\n0.500226 0.500226 0.499350 Fe\n0.326305 0.661897 0.999720 Fe\n0.833406 0.166120 0.500205 Fe\n0.166120 0.833406 0.500205 Fe\n0.011690 0.011690 0.000856 W\n0.032050 0.347495 0.877492 O\n0.654387 0.979714 0.116282 O\n0.796453 0.462594 0.612764 O\n0.868072 0.868072 0.389715 O\n0.538458 0.203546 0.387152 O\n0.716456 0.716456 0.892841 O\n0.271822 0.271822 0.120657 O\n0.462594 0.796453 0.612764 O\n0.131328 0.131328 0.609622 O\n0.203546 0.538458 0.387152 O\n0.347495 0.032050 0.877492 O\n0.979714 0.654387 0.116282 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Fe",
"W",
"O"
],
"chemical_system": "Fe-Li-O-W",
"density": 4.847976810670534,
"density_atomic": 0.10057140069623756,
"volume": 238.63642977876768,
"volume_molar": 5.987925710798311,
"formula_full": "Li6 Fe5 W1 O12",
"formula_reduced": "Li6Fe5WO12",
"formula_anonymous": "AB5C6D12",
"energy": -172.36459362,
"energy_per_atom": -7.181858067499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.40259362,
"band_gap": 1.6384000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.141000Z",
"spacegroup": 8
},
{
"id": "mp-21779",
"created_at": "2022-09-04T14:39:14.042999Z",
"structure_string": "Ca12 Cu12 Ge12\n1.0\n4.368506 0.000000 0.000000\n0.000000 7.499430 0.000000\n0.000000 0.000000 21.358037\nCa Cu Ge\n12 12 12\ndirect\n0.250000 0.714342 0.001552 Ca\n0.750000 0.285658 0.998448 Ca\n0.750000 0.214342 0.498448 Ca\n0.250000 0.785658 0.501552 Ca\n0.250000 0.792070 0.166289 Ca\n0.750000 0.207930 0.833711 Ca\n0.750000 0.292070 0.333711 Ca\n0.250000 0.707930 0.666289 Ca\n0.250000 0.706172 0.333168 Ca\n0.750000 0.293828 0.666832 Ca\n0.750000 0.206172 0.166832 Ca\n0.250000 0.793828 0.833168 Ca\n0.250000 0.414517 0.097373 Cu\n0.750000 0.585483 0.902627 Cu\n0.750000 0.914517 0.402627 Cu\n0.250000 0.085483 0.597373 Cu\n0.250000 0.413082 0.235124 Cu\n0.750000 0.586918 0.764876 Cu\n0.750000 0.913082 0.264876 Cu\n0.250000 0.086918 0.735124 Cu\n0.250000 0.419035 0.436169 Cu\n0.750000 0.580965 0.563831 Cu\n0.750000 0.919035 0.063831 Cu\n0.250000 0.080965 0.936169 Cu\n0.250000 0.090338 0.068822 Ge\n0.750000 0.909662 0.931178 Ge\n0.750000 0.590338 0.431178 Ge\n0.250000 0.409662 0.568822 Ge\n0.250000 0.082197 0.269077 Ge\n0.750000 0.917803 0.730923 Ge\n0.750000 0.582197 0.230923 Ge\n0.250000 0.417803 0.769077 Ge\n0.250000 0.084903 0.398326 Ge\n0.750000 0.915097 0.601674 Ge\n0.750000 0.584903 0.101674 Ge\n0.250000 0.415097 0.898326 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ca",
"Cu",
"Ge"
],
"chemical_system": "Ca-Cu-Ge",
"density": 5.01962690144158,
"density_atomic": 0.05144935966551928,
"volume": 699.7171633241288,
"volume_molar": 11.704986804793926,
"formula_full": "Ca12 Cu12 Ge12",
"formula_reduced": "CaCuGe",
"formula_anonymous": "ABC",
"energy": -145.65522696,
"energy_per_atom": -4.045978526666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.65522696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.126000Z",
"spacegroup": 62
},
{
"id": "mp-1277859",
"created_at": "2022-09-04T14:39:14.214640Z",
"structure_string": "Li2 Mn6 O8\n1.0\n-3.494330 2.550654 -3.149833\n3.695727 5.085115 0.164900\n3.504918 -2.536181 -3.149904\nLi Mn O\n2 6 8\ndirect\n0.493023 0.239654 0.993022 Li\n0.492816 0.739499 0.992822 Li\n0.000182 0.757910 0.500236 Mn\n0.998341 0.496896 0.999629 Mn\n0.499635 0.496889 0.498356 Mn\n0.000255 0.257855 0.500323 Mn\n0.998190 0.996884 0.999458 Mn\n0.499606 0.996935 0.498165 Mn\n0.766106 0.045092 0.266083 O\n0.766094 0.545059 0.266090 O\n0.242455 0.464908 0.742449 O\n0.242411 0.964897 0.742394 O\n0.768566 0.249344 0.731977 O\n0.768560 0.749396 0.731858 O\n0.231901 0.249387 0.268581 O\n0.231860 0.749396 0.268558 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.569615628995266,
"density_atomic": 0.09338213971147477,
"volume": 171.3389739133802,
"volume_molar": 6.448921366127147,
"formula_full": "Li2 Mn6 O8",
"formula_reduced": "LiMn3O4",
"formula_anonymous": "AB3C4",
"energy": -131.07089624,
"energy_per_atom": -8.191931015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.56689624,
"band_gap": 0.6650999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.241000Z",
"spacegroup": 8
},
{
"id": "mp-558267",
"created_at": "2022-09-04T14:39:13.942299Z",
"structure_string": "Na4 Li4 Si4 B12 H4 O32\n1.0\n14.010072 0.000000 0.000000\n0.000000 6.834142 0.000000\n0.000000 4.400295 6.423236\nNa Li Si B H O\n4 4 4 12 4 32\ndirect\n0.491893 0.974888 0.743461 Na\n0.008107 0.974888 0.243461 Na\n0.508107 0.025112 0.256539 Na\n0.991893 0.025112 0.756539 Na\n0.199015 0.538834 0.126795 Li\n0.800985 0.461166 0.873205 Li\n0.300985 0.538834 0.626795 Li\n0.699015 0.461166 0.373205 Li\n0.247380 0.041969 0.790850 Si\n0.752620 0.958031 0.209150 Si\n0.252620 0.041969 0.290850 Si\n0.747380 0.958031 0.709150 Si\n0.507030 0.463187 0.784113 B\n0.152772 0.765525 0.683259 B\n0.007030 0.536813 0.715887 B\n0.849003 0.682765 0.084346 B\n0.492970 0.536813 0.215887 B\n0.652772 0.234475 0.816741 B\n0.349003 0.317235 0.415654 B\n0.992970 0.463187 0.284113 B\n0.847228 0.234475 0.316741 B\n0.150997 0.317235 0.915654 B\n0.650997 0.682765 0.584346 B\n0.347228 0.765525 0.183259 B\n0.387666 0.305885 0.943868 H\n0.887666 0.694115 0.556132 H\n0.612334 0.694115 0.056132 H\n0.112334 0.305885 0.443868 H\n0.784886 0.728229 0.209546 O\n0.777496 0.187357 0.479645 O\n0.654251 0.031965 0.792118 O\n0.547644 0.680930 0.645284 O\n0.452356 0.319070 0.354716 O\n0.222504 0.812643 0.520355 O\n0.410365 0.463718 0.830650 O\n0.675045 0.455254 0.620274 O\n0.589635 0.536282 0.169350 O\n0.841194 0.875254 0.861278 O\n0.154251 0.968035 0.707882 O\n0.215114 0.271771 0.790454 O\n0.341194 0.124746 0.638722 O\n0.053242 0.751355 0.618440 O\n0.658806 0.875254 0.361278 O\n0.345749 0.968035 0.207882 O\n0.324955 0.544746 0.379726 O\n0.446758 0.751355 0.118440 O\n0.952356 0.680930 0.145284 O\n0.845749 0.031965 0.292118 O\n0.047644 0.319070 0.854716 O\n0.158806 0.124746 0.138722 O\n0.284886 0.271771 0.290454 O\n0.824955 0.455254 0.120274 O\n0.722504 0.187357 0.979645 O\n0.715114 0.728229 0.709546 O\n0.553242 0.248645 0.881560 O\n0.910365 0.536282 0.669350 O\n0.277496 0.812643 0.020355 O\n0.175045 0.544746 0.879726 O\n0.946758 0.248645 0.381560 O\n0.089635 0.463718 0.330650 O\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Na",
"Li",
"Si",
"B",
"H",
"O"
],
"chemical_system": "B-H-Li-Na-O-Si",
"density": 2.370124706326075,
"density_atomic": 0.09756027276262816,
"volume": 615.0044306045016,
"volume_molar": 6.172738748539934,
"formula_full": "Na4 Li4 Si4 B12 H4 O32",
"formula_reduced": "NaLiSiB3HO8",
"formula_anonymous": "ABCDE3F8",
"energy": -450.04604342,
"energy_per_atom": -7.500767390333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.06204342,
"band_gap": 5.0818,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.422000Z",
"spacegroup": 14
},
{
"id": "mp-1201962",
"created_at": "2022-09-04T14:39:13.946048Z",
"structure_string": "Dy16 Te12 N8\n1.0\n11.743765 0.000000 0.000000\n0.000000 7.287041 0.000000\n0.000000 6.996409 11.039231\nDy Te N\n16 12 8\ndirect\n0.857174 0.223921 0.136970 Dy\n0.642826 0.223921 0.636970 Dy\n0.142826 0.776079 0.863030 Dy\n0.357174 0.776079 0.363030 Dy\n0.657104 0.939810 0.388226 Dy\n0.842896 0.939810 0.888226 Dy\n0.342896 0.060190 0.611774 Dy\n0.157104 0.060190 0.111774 Dy\n0.601494 0.863095 0.167306 Dy\n0.898506 0.863095 0.667306 Dy\n0.398506 0.136905 0.832694 Dy\n0.101494 0.136905 0.332694 Dy\n0.914025 0.704804 0.315221 Dy\n0.585975 0.704804 0.815221 Dy\n0.085975 0.295196 0.684779 Dy\n0.414025 0.295196 0.184779 Dy\n0.484809 0.642599 0.604851 Te\n0.015191 0.642599 0.104851 Te\n0.515191 0.357401 0.395149 Te\n0.984809 0.357401 0.895149 Te\n0.654440 0.219787 0.901223 Te\n0.845560 0.219787 0.401223 Te\n0.345560 0.780213 0.098777 Te\n0.154440 0.780213 0.598777 Te\n0.837892 0.555880 0.573113 Te\n0.662108 0.555880 0.073113 Te\n0.162108 0.444120 0.426887 Te\n0.337892 0.444120 0.926887 Te\n0.508818 0.980491 0.270641 N\n0.991182 0.980491 0.770641 N\n0.491182 0.019509 0.729359 N\n0.008818 0.019509 0.229359 N\n0.757857 0.912834 0.247360 N\n0.742143 0.912834 0.747360 N\n0.242143 0.087166 0.752640 N\n0.257857 0.087166 0.252640 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Dy",
"Te",
"N"
],
"chemical_system": "Dy-N-Te",
"density": 7.458486352400248,
"density_atomic": 0.03810703109292714,
"volume": 944.7075504835585,
"volume_molar": 15.803227350129987,
"formula_full": "Dy16 Te12 N8",
"formula_reduced": "Dy4Te3N2",
"formula_anonymous": "A2B3C4",
"energy": -242.15865331,
"energy_per_atom": -6.726629258611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.20665331,
"band_gap": 1.8172,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021977,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.930000Z",
"spacegroup": 14
},
{
"id": "mp-1199240",
"created_at": "2022-09-04T14:39:13.951315Z",
"structure_string": "Cs10 Mo16 P2 H12 O64\n1.0\n9.154403 0.000000 0.000000\n-4.577202 11.811364 0.000000\n0.000000 0.000000 16.745928\nCs Mo P H O\n10 16 2 12 64\ndirect\n0.120215 0.240429 0.250000 Cs\n0.879785 0.759571 0.750000 Cs\n0.116959 0.233918 0.961911 Cs\n0.883041 0.766082 0.038089 Cs\n0.116959 0.233918 0.538089 Cs\n0.883041 0.766082 0.461911 Cs\n0.360962 0.721923 0.027261 Cs\n0.639038 0.278077 0.972739 Cs\n0.360962 0.721923 0.472739 Cs\n0.639038 0.278077 0.527261 Cs\n0.914801 0.475614 0.148714 Mo\n0.439186 0.524386 0.851286 Mo\n0.914801 0.475614 0.351286 Mo\n0.439186 0.524386 0.648714 Mo\n0.085199 0.524386 0.851286 Mo\n0.560814 0.475614 0.148714 Mo\n0.085199 0.524386 0.648714 Mo\n0.560814 0.475614 0.351286 Mo\n0.702955 0.034928 0.153212 Mo\n0.668027 0.965072 0.846788 Mo\n0.702955 0.034928 0.346788 Mo\n0.668027 0.965072 0.653212 Mo\n0.297045 0.965072 0.846788 Mo\n0.331973 0.034928 0.153212 Mo\n0.297045 0.965072 0.653212 Mo\n0.331973 0.034928 0.346788 Mo\n0.627605 0.255210 0.250000 P\n0.372395 0.744790 0.750000 P\n0.811877 0.623753 0.250000 H\n0.188123 0.376247 0.750000 H\n0.443834 0.887668 0.250000 H\n0.556166 0.112332 0.750000 H\n0.991576 0.151547 0.750000 H\n0.840029 0.848453 0.250000 H\n0.008424 0.848453 0.250000 H\n0.159971 0.151547 0.750000 H\n0.261013 0.694013 0.250000 H\n0.567000 0.305987 0.750000 H\n0.738987 0.305987 0.750000 H\n0.433000 0.694013 0.250000 H\n0.769994 0.539988 0.250000 O\n0.230006 0.460012 0.750000 O\n0.666657 0.333315 0.174731 O\n0.333343 0.666685 0.825269 O\n0.666657 0.333315 0.325269 O\n0.333343 0.666685 0.674731 O\n0.967539 0.423649 0.250000 O\n0.543891 0.576351 0.750000 O\n0.032461 0.576351 0.750000 O\n0.456109 0.423649 0.250000 O\n0.753544 0.507088 0.087855 O\n0.246456 0.492912 0.912145 O\n0.753544 0.507088 0.412145 O\n0.246456 0.492912 0.587855 O\n0.971531 0.391654 0.082565 O\n0.579877 0.608346 0.917435 O\n0.971531 0.391654 0.417435 O\n0.579877 0.608346 0.582565 O\n0.028469 0.608346 0.917435 O\n0.420123 0.391654 0.082565 O\n0.028469 0.608346 0.582565 O\n0.420123 0.391654 0.417435 O\n0.060123 0.610158 0.143330 O\n0.449965 0.389842 0.856670 O\n0.060123 0.610158 0.356670 O\n0.449965 0.389842 0.643330 O\n0.939877 0.389842 0.856670 O\n0.550035 0.610158 0.143330 O\n0.939877 0.389842 0.643330 O\n0.550035 0.610158 0.356670 O\n0.486208 0.972416 0.250000 O\n0.513792 0.027584 0.750000 O\n0.726875 0.178018 0.250000 O\n0.548857 0.821982 0.750000 O\n0.273125 0.821982 0.750000 O\n0.451143 0.178018 0.250000 O\n0.796404 0.000212 0.250000 O\n0.796192 0.999788 0.750000 O\n0.203596 0.999788 0.750000 O\n0.203808 0.000212 0.250000 O\n0.543049 0.086098 0.110438 O\n0.456951 0.913902 0.889562 O\n0.543049 0.086098 0.389562 O\n0.456951 0.913902 0.610438 O\n0.868249 0.122919 0.102561 O\n0.745330 0.877081 0.897439 O\n0.868249 0.122919 0.397439 O\n0.745330 0.877081 0.602561 O\n0.131751 0.877081 0.897439 O\n0.254670 0.122919 0.102561 O\n0.131751 0.877081 0.602561 O\n0.254670 0.122919 0.397439 O\n0.653052 0.903174 0.107456 O\n0.749877 0.096826 0.892544 O\n0.653052 0.903174 0.392544 O\n0.749877 0.096826 0.607456 O\n0.346948 0.096826 0.892544 O\n0.250123 0.903174 0.107456 O\n0.346948 0.096826 0.607456 O\n0.250123 0.903174 0.392544 O\n0.101510 0.203021 0.750000 O\n0.898490 0.796979 0.250000 O\n0.371200 0.742399 0.250000 O\n0.628800 0.257601 0.750000 O\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Cs",
"Mo",
"P",
"H",
"O"
],
"chemical_system": "Cs-H-Mo-O-P",
"density": 3.6335832209332395,
"density_atomic": 0.057437302941070266,
"volume": 1810.6699770827036,
"volume_molar": 10.484720646055784,
"formula_full": "Cs10 Mo16 P2 H12 O64",
"formula_reduced": "Cs5Mo8P(H3O16)2",
"formula_anonymous": "AB5C6D8E32",
"energy": -759.5871075,
"energy_per_atom": -7.3037221875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -664.3871075,
"band_gap": 3.5554,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0395631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.328000Z",
"spacegroup": 63
},
{
"id": "mp-1222321",
"created_at": "2022-09-04T14:39:13.952689Z",
"structure_string": "Lu2 Ga2 Ag2\n1.0\n2.264882 5.217018 0.000000\n-2.264882 5.217018 0.000000\n0.000000 4.676874 5.220567\nLu Ga Ag\n2 2 2\ndirect\n0.537256 0.537256 0.709407 Lu\n0.462744 0.462744 0.290593 Lu\n0.840196 0.840196 0.117153 Ga\n0.159804 0.159804 0.882847 Ga\n0.173023 0.173023 0.278553 Ag\n0.826977 0.826977 0.721447 Ag\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Lu",
"Ga",
"Ag"
],
"chemical_system": "Ag-Ga-Lu",
"density": 9.490614397995369,
"density_atomic": 0.04863351567771952,
"volume": 123.37171015478901,
"volume_molar": 12.382696739234346,
"formula_full": "Lu2 Ga2 Ag2",
"formula_reduced": "LuGaAg",
"formula_anonymous": "ABC",
"energy": -23.49042933,
"energy_per_atom": -3.9150715550000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.49042933,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.725000Z",
"spacegroup": 12
},
{
"id": "mp-1246531",
"created_at": "2022-09-04T14:39:05.467382Z",
"structure_string": "Sr12 Y8 N16\n1.0\n6.358043 0.000000 0.000000\n0.000000 12.494639 0.000000\n0.000000 0.000000 10.233117\nSr Y N\n12 8 16\ndirect\n0.682605 0.172661 0.396168 Sr\n0.817395 0.827339 0.396168 Sr\n0.682605 0.327339 0.103832 Sr\n0.817395 0.672661 0.103832 Sr\n0.317395 0.827339 0.603832 Sr\n0.182605 0.172661 0.603832 Sr\n0.317395 0.672661 0.896168 Sr\n0.182605 0.327339 0.896168 Sr\n0.750000 0.500000 0.437741 Sr\n0.750000 -0.000000 0.062259 Sr\n0.250000 0.500000 0.562259 Sr\n0.250000 -0.000000 0.937741 Sr\n0.750000 0.500000 0.790358 Y\n0.750000 -0.000000 0.709642 Y\n0.250000 0.500000 0.209642 Y\n0.250000 -0.000000 0.290358 Y\n0.731525 0.250000 0.750000 Y\n0.768475 0.750000 0.750000 Y\n0.268475 0.750000 0.250000 Y\n0.231525 0.250000 0.250000 Y\n0.955795 0.384562 0.666598 N\n0.544205 0.615438 0.666598 N\n0.955795 0.115438 0.833402 N\n0.544205 0.884562 0.833402 N\n0.044205 0.615438 0.333402 N\n0.455795 0.384562 0.333402 N\n0.044205 0.884562 0.166598 N\n0.455795 0.115438 0.166598 N\n0.561347 0.363783 0.880682 N\n0.938653 0.636217 0.880682 N\n0.561347 0.136217 0.619318 N\n0.938653 0.863783 0.619318 N\n0.438653 0.636217 0.119318 N\n0.061347 0.363783 0.119318 N\n0.438653 0.863783 0.380682 N\n0.061347 0.136217 0.380682 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Y",
"N"
],
"chemical_system": "N-Sr-Y",
"density": 4.058325005707711,
"density_atomic": 0.044284055615994335,
"volume": 812.9336732879918,
"volume_molar": 13.598891691900386,
"formula_full": "Sr12 Y8 N16",
"formula_reduced": "Sr3Y2N4",
"formula_anonymous": "A2B3C4",
"energy": -240.88505087,
"energy_per_atom": -6.691251413055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.10905087,
"band_gap": 0.7248999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.003935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.434000Z",
"spacegroup": 52
}
]
}