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=136",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=134",
"results": [
{
"id": "mp-1367535",
"created_at": "2022-09-04T14:40:43.006626Z",
"structure_string": "Ca4 Y2 W2 O10\n1.0\n2.990126 8.211625 0.000000\n-2.990126 8.211625 0.000000\n0.000000 2.022491 5.474127\nCa Y W O\n4 2 2 10\ndirect\n0.585210 0.126992 0.912461 Ca\n0.870774 0.413891 0.633237 Ca\n0.413891 0.870774 0.133237 Ca\n0.126992 0.585210 0.412461 Ca\n0.201314 0.797904 0.803233 Y\n0.797904 0.201314 0.303233 Y\n0.498052 0.999721 0.483382 W\n0.999721 0.498052 0.983382 W\n0.143540 0.854329 0.179989 O\n0.854329 0.143540 0.679989 O\n0.522942 0.245562 0.299194 O\n0.475956 0.751368 0.566692 O\n0.245562 0.522942 0.799194 O\n0.751368 0.475956 0.066692 O\n0.190308 0.229343 0.289793 O\n0.792022 0.782239 0.198595 O\n0.782239 0.792022 0.698595 O\n0.229343 0.190308 0.789793 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Y",
"W",
"O"
],
"chemical_system": "Ca-O-W-Y",
"density": 5.348131327740429,
"density_atomic": 0.06695901294903836,
"volume": 268.8211669682104,
"volume_molar": 8.993771704166807,
"formula_full": "Ca4 Y2 W2 O10",
"formula_reduced": "Ca2YWO5",
"formula_anonymous": "ABC2D5",
"energy": -147.0844203,
"energy_per_atom": -8.171356683333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.3384203,
"band_gap": 0.9064000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.824000Z",
"spacegroup": 9
},
{
"id": "mp-1697",
"created_at": "2022-09-04T14:40:43.009708Z",
"structure_string": "Tb2 Pt4\n1.0\n0.000000 3.853916 3.853916\n3.853916 0.000000 3.853916\n3.853916 3.853916 0.000000\nTb Pt\n2 4\ndirect\n0.000000 0.000000 0.000000 Tb\n0.250000 0.250000 0.250000 Tb\n0.125000 0.625000 0.625000 Pt\n0.625000 0.625000 0.625000 Pt\n0.625000 0.625000 0.125000 Pt\n0.625000 0.125000 0.625000 Pt\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Tb",
"Pt"
],
"chemical_system": "Pt-Tb",
"density": 15.92900130757279,
"density_atomic": 0.05241004361475745,
"volume": 114.48187381989774,
"volume_molar": 11.490432643533051,
"formula_full": "Tb2 Pt4",
"formula_reduced": "TbPt2",
"formula_anonymous": "AB2",
"energy": -40.13583835,
"energy_per_atom": -6.689306391666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.13583835,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.42e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.683000Z",
"spacegroup": 227
},
{
"id": "mp-1176706",
"created_at": "2022-09-04T14:40:43.016576Z",
"structure_string": "Li4 Fe4 F12\n1.0\n4.927426 0.000000 0.000000\n0.000000 6.446867 0.000000\n0.000000 0.000000 7.373944\nLi Fe F\n4 4 12\ndirect\n0.467598 0.750000 0.754944 Li\n0.532402 0.750000 0.254944 Li\n0.467598 0.250000 0.745056 Li\n0.532402 0.250000 0.245056 Li\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.243501 0.750000 0.432330 F\n0.243501 0.250000 0.067670 F\n0.232437 0.000000 0.750000 F\n0.232437 0.500000 0.750000 F\n0.251503 0.750000 0.066204 F\n0.251503 0.250000 0.433796 F\n0.748497 0.750000 0.566204 F\n0.748497 0.250000 0.933796 F\n0.767563 0.500000 0.250000 F\n0.767563 0.000000 0.250000 F\n0.756499 0.750000 0.932330 F\n0.756499 0.250000 0.567670 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.396480508441938,
"density_atomic": 0.0853810200523397,
"volume": 234.24409766643373,
"volume_molar": 7.053254641732257,
"formula_full": "Li4 Fe4 F12",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -120.21784911,
"energy_per_atom": -6.0108924555000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.64984911,
"band_gap": 3.3735,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9999863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.012000Z",
"spacegroup": 57
},
{
"id": "mp-1175129",
"created_at": "2022-09-04T14:40:43.018168Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.471001 7.742779 0.000000\n-1.471001 7.742779 0.000000\n0.000000 3.741236 9.539212\nLi Mn Co O\n7 2 3 12\ndirect\n0.171177 0.171177 0.580223 Li\n0.835144 0.835144 0.902760 Li\n0.498928 0.498928 0.258872 Li\n0.170178 0.170178 0.090766 Li\n0.834395 0.834395 0.431124 Li\n0.496558 0.496558 0.734713 Li\n0.334601 0.334601 0.659922 Li\n0.999401 0.999401 0.001226 Mn\n0.672805 0.672805 0.825396 Mn\n0.657996 0.657996 0.341593 Co\n0.987669 0.987669 0.510610 Co\n0.325352 0.325352 0.178770 Co\n0.237669 0.237669 0.873556 O\n0.918174 0.918174 0.189225 O\n0.587958 0.587958 0.530649 O\n0.253171 0.253171 0.365660 O\n0.923509 0.923509 0.700138 O\n0.575350 0.575350 0.030576 O\n0.086042 0.086042 0.295475 O\n0.742203 0.742203 0.642206 O\n0.427589 0.427589 0.964028 O\n0.090210 0.090210 0.806356 O\n0.753487 0.753487 0.128356 O\n0.420435 0.420435 0.457802 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.029191116871435,
"density_atomic": 0.1104482690322067,
"volume": 217.29629817015606,
"volume_molar": 5.452453725865043,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.63459481,
"energy_per_atom": -6.526441450416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.14059481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.030000Z",
"spacegroup": 8
},
{
"id": "mp-8806",
"created_at": "2022-09-04T14:40:43.024221Z",
"structure_string": "Sr2 Cu2 O3\n1.0\n0.000000 5.787947 7.316233\n2.080024 0.000000 7.316233\n2.080024 5.787947 0.000000\nSr Cu O\n2 2 3\ndirect\n0.390378 0.390378 0.609622 Sr\n0.609622 0.609622 0.390378 Sr\n0.829923 0.170077 0.829923 Cu\n0.170077 0.829923 0.170077 Cu\n0.338002 0.661998 0.338002 O\n0.661998 0.338002 0.661998 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Sr",
"Cu",
"O"
],
"chemical_system": "Cu-O-Sr",
"density": 3.3022979820637097,
"density_atomic": 0.03973631819473991,
"volume": 176.16126299609266,
"volume_molar": 15.155256031740704,
"formula_full": "Sr2 Cu2 O3",
"formula_reduced": "Sr2Cu2O3",
"formula_anonymous": "A2B2C3",
"energy": -37.12230863,
"energy_per_atom": -5.303186947142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.06130863,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.016227,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.771000Z",
"spacegroup": 69
},
{
"id": "mp-864804",
"created_at": "2022-09-04T14:40:43.042650Z",
"structure_string": "Li1 Tb1 Hg2\n1.0\n0.000000 3.566779 3.566779\n3.566779 0.000000 3.566779\n3.566779 3.566779 0.000000\nLi Tb Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tb\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Tb",
"Hg"
],
"chemical_system": "Hg-Li-Tb",
"density": 10.375500558275608,
"density_atomic": 0.044075920664324524,
"volume": 90.75250022485949,
"volume_molar": 13.663108266900887,
"formula_full": "Li1 Tb1 Hg2",
"formula_reduced": "LiTbHg2",
"formula_anonymous": "ABC2",
"energy": -8.9415205,
"energy_per_atom": -2.235380125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.9415205,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.491000Z",
"spacegroup": 225
},
{
"id": "mp-1199050",
"created_at": "2022-09-04T14:40:43.033867Z",
"structure_string": "Cu3 H60 N18 O3 F6\n1.0\n3.364634 -5.827717 0.000000\n3.364634 5.827717 0.000000\n0.000000 0.000000 18.621165\nCu H N O F\n3 60 18 3 6\ndirect\n0.465381 0.000000 0.666667 Cu\n0.000000 0.465381 0.333333 Cu\n0.534619 0.534619 0.000000 Cu\n0.440549 0.642733 0.602701 H\n0.357267 0.797816 0.269367 H\n0.202184 0.559451 0.936034 H\n0.642733 0.440549 0.397299 H\n0.797816 0.357267 0.730633 H\n0.559451 0.202184 0.063966 H\n0.649284 0.734555 0.664218 H\n0.265445 0.914729 0.330885 H\n0.085271 0.350716 0.997552 H\n0.734555 0.649284 0.335782 H\n0.914729 0.265445 0.669115 H\n0.350716 0.085271 0.002448 H\n0.698523 0.866163 0.584671 H\n0.133837 0.832360 0.251337 H\n0.167640 0.301477 0.918004 H\n0.866163 0.698523 0.415329 H\n0.832360 0.133837 0.748663 H\n0.301477 0.167640 0.081996 H\n0.019178 0.745431 0.667495 H\n0.254569 0.273748 0.334162 H\n0.726252 0.980822 0.000829 H\n0.745431 0.019178 0.332505 H\n0.273748 0.254569 0.665838 H\n0.980822 0.726252 0.999171 H\n0.123018 0.635573 0.608381 H\n0.364427 0.487446 0.275048 H\n0.512554 0.876982 0.941714 H\n0.635573 0.123018 0.391619 H\n0.487446 0.364427 0.724952 H\n0.876982 0.512554 0.058286 H\n0.100343 0.864631 0.586182 H\n0.135369 0.235712 0.252848 H\n0.764288 0.899657 0.919515 H\n0.864631 0.100343 0.413818 H\n0.235712 0.135369 0.747152 H\n0.899657 0.764288 0.080485 H\n0.520671 0.175043 0.509996 H\n0.824957 0.345628 0.176663 H\n0.654372 0.479329 0.843329 H\n0.175043 0.520671 0.490004 H\n0.345628 0.824957 0.823337 H\n0.479329 0.654372 0.156671 H\n0.771112 0.281600 0.552846 H\n0.718400 0.489512 0.219513 H\n0.510488 0.228888 0.886180 H\n0.281600 0.771112 0.447154 H\n0.489512 0.718400 0.780487 H\n0.228888 0.510488 0.113820 H\n0.598855 0.384321 0.568137 H\n0.615679 0.214534 0.234804 H\n0.785466 0.401145 0.901471 H\n0.384321 0.598855 0.431863 H\n0.214534 0.615679 0.765196 H\n0.401145 0.785466 0.098529 H\n0.069337 0.159594 0.532454 H\n0.840406 0.909743 0.199121 H\n0.090257 0.930663 0.865788 H\n0.159594 0.069337 0.467546 H\n0.909743 0.840406 0.800879 H\n0.930663 0.090257 0.134212 H\n0.578751 0.786750 0.624078 N\n0.213250 0.792001 0.290744 N\n0.207999 0.421249 0.957411 N\n0.786750 0.578751 0.375922 N\n0.792001 0.213250 0.709256 N\n0.421249 0.207999 0.042589 N\n0.139008 0.787383 0.627359 N\n0.212617 0.351625 0.294026 N\n0.648375 0.860992 0.960693 N\n0.787383 0.139008 0.372641 N\n0.351625 0.212617 0.705974 N\n0.860992 0.648375 0.039307 N\n0.602245 0.236878 0.558251 N\n0.763122 0.365368 0.224917 N\n0.634632 0.397755 0.891584 N\n0.236878 0.602245 0.441749 N\n0.365368 0.763122 0.775083 N\n0.397755 0.634632 0.108416 N\n0.024692 0.024692 0.500000 O\n0.975308 0.000000 0.166667 O\n0.000000 0.975308 0.833333 O\n0.120882 0.365239 0.589789 F\n0.634761 0.755643 0.256456 F\n0.244357 0.879118 0.923122 F\n0.365239 0.120882 0.410211 F\n0.755643 0.634761 0.743544 F\n0.879118 0.244357 0.076878 F\n",
"nsites": 90,
"nelements": 5,
"elements": [
"Cu",
"H",
"N",
"O",
"F"
],
"chemical_system": "Cu-F-H-N-O",
"density": 1.5126680401103916,
"density_atomic": 0.12324502078445651,
"volume": 730.2526254379169,
"volume_molar": 4.886315667496325,
"formula_full": "Cu3 H60 N18 O3 F6",
"formula_reduced": "CuH20N6OF2",
"formula_anonymous": "ABC2D6E20",
"energy": -456.11157433000005,
"energy_per_atom": -5.067906381444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -444.78057433,
"band_gap": 0.74,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.806000Z",
"spacegroup": 154
},
{
"id": "mp-757803",
"created_at": "2022-09-04T14:40:43.057727Z",
"structure_string": "Li4 Ti8 V12 O48\n1.0\n8.907543 0.000000 0.000000\n-0.006630 9.196130 0.000000\n-0.117959 -0.035864 12.535129\nLi Ti V O\n4 8 12 48\ndirect\n0.326770 0.275556 0.310910 Li\n0.184081 0.781090 0.184574 Li\n0.065250 0.511015 0.343769 Li\n0.061250 0.089259 0.701007 Li\n0.748752 0.976567 0.115699 Ti\n0.739867 0.479467 0.384773 Ti\n0.740044 0.026744 0.623127 Ti\n0.751283 0.531917 0.877043 Ti\n0.251961 0.466643 0.112478 Ti\n0.248161 0.967636 0.384401 Ti\n0.246161 0.524363 0.621479 Ti\n0.262741 0.023317 0.886620 Ti\n0.966437 0.749427 0.510450 V\n0.888167 0.618635 0.147215 V\n0.890030 0.887281 0.860456 V\n0.612778 0.116969 0.353406 V\n0.611157 0.388370 0.639320 V\n0.535125 0.251016 0.990209 V\n0.467928 0.747489 0.010911 V\n0.384093 0.612650 0.358972 V\n0.387065 0.880627 0.646772 V\n0.112682 0.114950 0.142678 V\n0.107169 0.378154 0.853106 V\n0.032798 0.248515 0.488927 V\n0.933054 0.123403 0.563580 O\n0.925466 0.107850 0.107206 O\n0.932975 0.343445 0.391887 O\n0.926579 0.426148 0.822634 O\n0.902972 0.625445 0.413867 O\n0.875196 0.807850 0.152930 O\n0.855435 0.563795 0.019371 O\n0.868340 0.001610 0.747552 O\n0.835392 0.710779 0.828198 O\n0.817921 0.839492 0.566674 O\n0.768500 0.529733 0.235978 O\n0.729829 0.026080 0.265282 O\n0.775301 0.944984 0.962222 O\n0.728398 0.442047 0.537257 O\n0.680338 0.341405 0.932990 O\n0.663637 0.210780 0.671465 O\n0.652617 0.064205 0.482083 O\n0.640639 0.500686 0.749188 O\n0.627113 0.307869 0.346654 O\n0.606213 0.129758 0.082879 O\n0.575582 0.836944 0.105119 O\n0.572101 0.607785 0.400720 O\n0.571097 0.929307 0.680318 O\n0.575465 0.623755 0.944654 O\n0.422541 0.377521 0.059748 O\n0.425237 0.078666 0.323935 O\n0.423288 0.402172 0.599360 O\n0.423601 0.163838 0.892456 O\n0.392834 0.867995 0.915247 O\n0.369131 0.693450 0.654562 O\n0.358053 0.486496 0.257368 O\n0.357309 0.929302 0.515013 O\n0.323288 0.784289 0.316006 O\n0.313501 0.665102 0.077377 O\n0.256709 0.556168 0.453583 O\n0.223773 0.064747 0.035690 O\n0.259044 0.975036 0.728444 O\n0.227213 0.473603 0.767221 O\n0.185335 0.165125 0.422484 O\n0.174416 0.287106 0.187160 O\n0.145095 0.985678 0.242084 O\n0.142028 0.424293 0.986974 O\n0.126441 0.191118 0.834351 O\n0.110990 0.364582 0.582849 O\n0.076016 0.578252 0.188298 O\n0.074733 0.662656 0.607016 O\n0.076608 0.897650 0.897009 O\n0.079111 0.877536 0.443557 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 2.8946950495908115,
"density_atomic": 0.07011979847135577,
"volume": 1026.8141319517954,
"volume_molar": 8.588360051348507,
"formula_full": "Li4 Ti8 V12 O48",
"formula_reduced": "LiTi2V3O12",
"formula_anonymous": "AB2C3D12",
"energy": -614.49051377,
"energy_per_atom": -8.534590469027778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -561.11451377,
"band_gap": 2.3399,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001739,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.843000Z",
"spacegroup": 1
},
{
"id": "mp-757467",
"created_at": "2022-09-04T14:40:43.081787Z",
"structure_string": "Mn5 Sn1 O12\n1.0\n4.472963 2.580720 0.000000\n-4.472963 2.580720 0.000000\n0.000000 0.009151 10.560856\nMn Sn O\n5 1 12\ndirect\n0.833253 0.166747 0.500000 Mn\n0.333327 0.666673 0.000000 Mn\n0.666673 0.333327 0.000000 Mn\n0.166747 0.833253 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Sn\n0.000073 0.354678 0.905116 O\n0.645322 0.999927 0.094884 O\n0.833149 0.499890 0.588392 O\n0.499890 0.833149 0.588392 O\n0.500110 0.166851 0.411608 O\n0.833661 0.833661 0.411537 O\n0.166851 0.500110 0.411608 O\n0.354678 0.000073 0.905116 O\n0.645551 0.645551 0.905106 O\n0.999927 0.645322 0.094884 O\n0.354449 0.354449 0.094894 O\n0.166339 0.166339 0.588463 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"Sn",
"O"
],
"chemical_system": "Mn-O-Sn",
"density": 3.9868631722364714,
"density_atomic": 0.07382563569194825,
"volume": 243.81774476156878,
"volume_molar": 8.157248770777331,
"formula_full": "Mn5 Sn1 O12",
"formula_reduced": "Mn5SnO12",
"formula_anonymous": "AB5C12",
"energy": -141.34773909999998,
"energy_per_atom": -7.852652172222221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.76373909999998,
"band_gap": 1.4668,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0006864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.214000Z",
"spacegroup": 12
},
{
"id": "mp-1212639",
"created_at": "2022-09-04T14:40:43.083563Z",
"structure_string": "K8 Cu4 Cl16\n1.0\n7.053558 0.000000 0.000000\n0.000000 9.346490 0.000000\n0.000000 0.000000 12.171774\nK Cu Cl\n8 4 16\ndirect\n0.250000 0.994064 0.172825 K\n0.750000 0.005936 0.827175 K\n0.750000 0.505936 0.672825 K\n0.250000 0.494064 0.327175 K\n0.250000 0.647009 0.916683 K\n0.750000 0.352991 0.083317 K\n0.750000 0.852991 0.416683 K\n0.250000 0.147009 0.583317 K\n0.250000 0.724773 0.575005 Cu\n0.750000 0.275227 0.424995 Cu\n0.750000 0.775227 0.075005 Cu\n0.250000 0.224773 0.924995 Cu\n0.981435 0.804120 0.652586 Cl\n0.018565 0.195880 0.347414 Cl\n0.018565 0.695880 0.152586 Cl\n0.481435 0.195880 0.347414 Cl\n0.981435 0.304120 0.847414 Cl\n0.518565 0.804120 0.652586 Cl\n0.518565 0.304120 0.847414 Cl\n0.481435 0.695880 0.152586 Cl\n0.250000 0.484609 0.597460 Cl\n0.750000 0.515391 0.402540 Cl\n0.750000 0.015391 0.097460 Cl\n0.250000 0.984609 0.902540 Cl\n0.250000 0.332765 0.090028 Cl\n0.750000 0.667235 0.909972 Cl\n0.750000 0.167235 0.590028 Cl\n0.250000 0.832765 0.409972 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-K",
"density": 2.347119050509557,
"density_atomic": 0.034893727399490336,
"volume": 802.4364860604996,
"volume_molar": 17.25851953577181,
"formula_full": "K8 Cu4 Cl16",
"formula_reduced": "K2CuCl4",
"formula_anonymous": "AB2C4",
"energy": -101.19320715,
"energy_per_atom": -3.6140431125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.36920715,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9675406,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.859000Z",
"spacegroup": 62
},
{
"id": "mp-21459",
"created_at": "2022-09-04T14:40:43.083794Z",
"structure_string": "In4 Ag4 S8\n1.0\n6.805738 0.000000 0.000000\n0.000000 7.153017 0.000000\n0.000000 0.000000 8.353621\nIn Ag S\n4 4 8\ndirect\n0.612927 0.072853 0.128970 In\n0.112927 0.927147 0.871030 In\n0.112927 0.427147 0.628970 In\n0.612927 0.572853 0.371030 In\n0.120636 0.912147 0.369276 Ag\n0.620636 0.587853 0.869276 Ag\n0.620636 0.087853 0.630724 Ag\n0.120636 0.412147 0.130724 Ag\n0.982638 0.576261 0.380081 S\n0.482638 0.423739 0.619919 S\n0.482638 0.923739 0.880081 S\n0.982638 0.076261 0.119919 S\n0.998799 0.592917 0.875940 S\n0.998799 0.092917 0.624060 S\n0.498799 0.907083 0.375940 S\n0.498799 0.407083 0.124060 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"In",
"Ag",
"S"
],
"chemical_system": "Ag-In-S",
"density": 4.684610801756364,
"density_atomic": 0.039344201148669475,
"volume": 406.6672986837625,
"volume_molar": 15.306298219766129,
"formula_full": "In4 Ag4 S8",
"formula_reduced": "InAgS2",
"formula_anonymous": "ABC2",
"energy": -66.22879406,
"energy_per_atom": -4.13929962875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.20479406,
"band_gap": 0.5082,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.079000Z",
"spacegroup": 33
},
{
"id": "mp-1520732",
"created_at": "2022-09-04T14:40:43.106569Z",
"structure_string": "Sr2 Ca2 Gd2 Bi2 O12\n1.0\n5.885010 -0.000799 0.010647\n0.005663 6.069653 0.000735\n0.025855 0.008989 8.465597\nSr Ca Gd Bi O\n2 2 2 2 12\ndirect\n0.511301 0.550899 0.250300 Sr\n0.488699 0.449101 0.749700 Sr\n0.985244 0.049982 0.248232 Ca\n0.014756 0.950018 0.751768 Ca\n0.500000 0.000000 -0.000000 Gd\n-0.000000 0.500000 0.500000 Gd\n-0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.183389 0.204072 0.936323 O\n0.312352 0.707814 0.555755 O\n0.816611 0.795928 0.063677 O\n0.687648 0.292186 0.444245 O\n0.293654 0.694176 0.948029 O\n0.204960 0.189219 0.564845 O\n0.706346 0.305824 0.051971 O\n0.795040 0.810781 0.435155 O\n0.378328 0.964483 0.259910 O\n0.100245 0.440674 0.240829 O\n0.621672 0.035517 0.740090 O\n0.899755 0.559326 0.759171 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Gd",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Gd-O-Sr",
"density": 6.479022499331974,
"density_atomic": 0.06613993087198199,
"volume": 302.38918813978296,
"volume_molar": 9.105151276399477,
"formula_full": "Sr2 Ca2 Gd2 Bi2 O12",
"formula_reduced": "SrCaGdBiO6",
"formula_anonymous": "ABCDE6",
"energy": -159.1419899,
"energy_per_atom": -7.957099495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.8979899,
"band_gap": 1.5225,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.515000Z",
"spacegroup": 2
}
]
}