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=64",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=62",
"results": [
{
"id": "mp-1217064",
"created_at": "2022-09-04T14:39:10.715821Z",
"structure_string": "Ti4 Co4 Ni8\n1.0\n2.538268 -4.410729 0.000000\n2.538268 4.410729 0.000000\n0.000000 0.000000 8.287105\nTi Co Ni\n4 4 8\ndirect\n0.666616 0.333384 0.500000 Ti\n0.333883 0.666117 0.000000 Ti\n0.999371 0.000629 0.253181 Ti\n0.999371 0.000629 0.746819 Ti\n0.172482 0.827518 0.500000 Co\n0.654253 0.827045 0.500000 Co\n0.172955 0.345747 0.500000 Co\n0.827839 0.172161 0.000000 Co\n0.343984 0.171387 0.000000 Ni\n0.828613 0.656016 0.000000 Ni\n0.500689 0.000480 0.250000 Ni\n0.500107 0.499893 0.249993 Ni\n0.999520 0.499311 0.250000 Ni\n0.500689 0.000480 0.750000 Ni\n0.500107 0.499893 0.750007 Ni\n0.999520 0.499311 0.750000 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ti",
"Co",
"Ni"
],
"chemical_system": "Co-Ni-Ti",
"density": 8.024885002532562,
"density_atomic": 0.08622620965995788,
"volume": 185.5584289637418,
"volume_molar": 6.984118615150712,
"formula_full": "Ti4 Co4 Ni8",
"formula_reduced": "TiCoNi2",
"formula_anonymous": "ABC2",
"energy": -112.49701682,
"energy_per_atom": -7.03106355125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.49701682,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2746845,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.963000Z",
"spacegroup": 38
},
{
"id": "mp-11055",
"created_at": "2022-09-04T14:39:10.616967Z",
"structure_string": "Cs16 Sn16\n1.0\n-6.179782 6.179782 10.106670\n6.179782 -6.179782 10.106670\n6.179782 6.179782 -10.106670\nCs Sn\n16 16\ndirect\n0.379002 0.879002 0.258003 Cs\n0.629002 0.870998 0.000000 Cs\n0.870998 0.629002 0.000000 Cs\n0.620998 0.120998 0.741997 Cs\n0.370998 0.370998 0.241997 Cs\n0.120998 0.379002 0.500000 Cs\n0.879002 0.620998 0.500000 Cs\n0.129002 0.129002 0.758003 Cs\n0.625000 0.234545 0.109545 Cs\n0.984545 0.375000 0.109545 Cs\n0.265455 0.875000 0.890455 Cs\n0.125000 0.515455 0.890455 Cs\n0.125000 0.015455 0.390455 Cs\n0.765455 0.875000 0.390455 Cs\n0.484545 0.375000 0.609545 Cs\n0.625000 0.734545 0.609545 Cs\n0.093112 0.758886 0.457289 Sn\n0.864176 0.198402 0.457289 Sn\n0.741114 0.406888 0.542711 Sn\n0.156888 0.114176 0.165774 Sn\n0.948402 0.991114 0.834226 Sn\n0.508886 0.551598 0.165774 Sn\n0.385824 0.343112 0.834226 Sn\n0.301598 0.635824 0.542711 Sn\n0.656888 0.491114 0.042711 Sn\n0.885824 0.051598 0.042711 Sn\n0.008886 0.843112 0.957289 Sn\n0.593112 0.135824 0.334226 Sn\n0.801598 0.258886 0.665774 Sn\n0.241114 0.698402 0.334226 Sn\n0.364176 0.906888 0.665774 Sn\n0.448402 0.614176 0.957289 Sn\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Cs",
"Sn"
],
"chemical_system": "Cs-Sn",
"density": 4.33004092608208,
"density_atomic": 0.02072695914780454,
"volume": 1543.8830062725112,
"volume_molar": 29.054627439828206,
"formula_full": "Cs16 Sn16",
"formula_reduced": "CsSn",
"formula_anonymous": "AB",
"energy": -88.01873856,
"energy_per_atom": -2.75058558,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.01873856,
"band_gap": 0.7471999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013041,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.468000Z",
"spacegroup": 142
},
{
"id": "mp-705519",
"created_at": "2022-09-04T14:39:10.624865Z",
"structure_string": "Ni15 O16\n1.0\n-4.201254 4.201254 4.201254\n4.201254 -4.201254 4.201254\n4.201254 4.201254 -4.201254\nNi O\n15 16\ndirect\n0.245918 0.754082 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.491835 0.245918 0.245918 Ni\n0.754082 0.000000 0.245918 Ni\n0.000000 0.754082 0.245918 Ni\n0.000000 0.500000 0.500000 Ni\n0.245918 0.491835 0.245918 Ni\n0.245918 0.245918 0.491835 Ni\n0.500000 0.000000 0.500000 Ni\n0.508165 0.754082 0.754082 Ni\n0.754082 0.754082 0.508165 Ni\n0.754082 0.508165 0.754082 Ni\n0.000000 0.245918 0.754082 Ni\n0.245918 0.000000 0.754082 Ni\n0.754082 0.245918 0.000000 Ni\n0.730841 0.730841 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.269159 0.269159 O\n0.269159 0.269159 0.000000 O\n0.269159 0.000000 0.269159 O\n0.500000 0.750000 0.250000 O\n0.500000 0.500000 0.500000 O\n0.750000 0.500000 0.250000 O\n0.750000 0.250000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.730841 0.730841 O\n0.250000 0.750000 0.500000 O\n0.250000 0.500000 0.750000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.000000 0.000000 O\n0.730841 0.000000 0.730841 O\n",
"nsites": 31,
"nelements": 2,
"elements": [
"Ni",
"O"
],
"chemical_system": "Ni-O",
"density": 6.361803161821139,
"density_atomic": 0.10451169362733027,
"volume": 296.6175259826941,
"volume_molar": 5.762169333389488,
"formula_full": "Ni15 O16",
"formula_reduced": "Ni15O16",
"formula_anonymous": "A15B16",
"energy": -201.24583164,
"energy_per_atom": -6.491801020645162,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.13883164,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9998899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.385000Z",
"spacegroup": 229
},
{
"id": "mp-1218956",
"created_at": "2022-09-04T14:39:10.627849Z",
"structure_string": "Sr20 P12 Br1 O48 F3\n1.0\n-7.347271 0.000000 0.000000\n-0.001182 9.928272 0.000000\n-0.000013 0.004180 -17.198971\nSr P Br O F\n20 12 1 48 3\ndirect\n0.500568 0.501976 0.167819 Sr\n0.501179 0.997952 0.665591 Sr\n0.002352 0.994305 0.332325 Sr\n0.004451 0.504589 0.834872 Sr\n0.502136 0.999064 0.336503 Sr\n0.505225 0.501052 0.830155 Sr\n0.995957 0.500612 0.166567 Sr\n0.996859 0.999169 0.666684 Sr\n0.251357 0.616753 0.376008 Sr\n0.255204 0.125834 0.862550 Sr\n0.258110 0.734509 0.005416 Sr\n0.249482 0.253081 0.504092 Sr\n0.255898 0.141152 0.131952 Sr\n0.251061 0.629442 0.620131 Sr\n0.748216 0.881795 0.123608 Sr\n0.750358 0.383505 0.624004 Sr\n0.750651 0.747239 0.496707 Sr\n0.747710 0.241958 0.997003 Sr\n0.750360 0.371551 0.379946 Sr\n0.747943 0.874239 0.878832 Sr\n0.250075 0.287431 0.317712 P\n0.248362 0.782955 0.814102 P\n0.248268 0.829962 0.201806 P\n0.250268 0.332619 0.697162 P\n0.249794 0.884161 0.485908 P\n0.248544 0.383134 0.983273 P\n0.750384 0.217657 0.187591 P\n0.750537 0.713491 0.684679 P\n0.749695 0.670597 0.301175 P\n0.750915 0.171959 0.797088 P\n0.750160 0.609820 0.015430 P\n0.750622 0.116075 0.513970 P\n0.079657 0.000574 0.999971 Br\n0.420804 0.293343 0.370966 O\n0.412221 0.792325 0.871553 O\n0.411581 0.911998 0.168217 O\n0.421388 0.408921 0.667680 O\n0.421591 0.803265 0.460951 O\n0.410178 0.289045 0.960962 O\n0.923463 0.218744 0.135383 O\n0.922589 0.713805 0.631826 O\n0.922585 0.592315 0.327558 O\n0.923328 0.092201 0.822576 O\n0.924495 0.685477 0.042525 O\n0.921475 0.197372 0.540002 O\n0.580136 0.217771 0.133340 O\n0.580452 0.712009 0.630648 O\n0.579570 0.590434 0.328827 O\n0.580836 0.090237 0.824214 O\n0.581802 0.692094 0.043785 O\n0.578762 0.196792 0.539229 O\n0.078857 0.293191 0.370543 O\n0.070188 0.768743 0.861924 O\n0.069548 0.908341 0.184989 O\n0.079299 0.409492 0.668099 O\n0.079104 0.802685 0.459836 O\n0.068708 0.319434 0.954021 O\n0.251461 0.148593 0.274343 O\n0.268012 0.650723 0.765073 O\n0.268227 0.823211 0.292443 O\n0.251441 0.336441 0.788279 O\n0.249763 0.021582 0.441626 O\n0.271156 0.519710 0.938069 O\n0.747980 0.352031 0.234660 O\n0.747180 0.848201 0.732204 O\n0.747019 0.674812 0.210002 O\n0.748143 0.175477 0.706459 O\n0.744925 0.471084 0.058077 O\n0.750184 0.978321 0.558370 O\n0.249983 0.405346 0.257711 O\n0.245826 0.909105 0.759933 O\n0.245961 0.685829 0.165788 O\n0.249908 0.183546 0.668191 O\n0.247326 0.409366 0.072619 O\n0.248615 0.906601 0.575738 O\n0.747910 0.092332 0.241804 O\n0.751985 0.589342 0.739879 O\n0.749553 0.815615 0.335747 O\n0.749313 0.315743 0.832622 O\n0.752239 0.093578 0.424416 O\n0.747266 0.593321 0.925588 O\n0.250254 0.499615 0.500047 F\n0.652777 0.998636 0.000104 F\n0.750275 0.501590 0.499924 F\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Sr",
"P",
"Br",
"O",
"F"
],
"chemical_system": "Br-F-O-P-Sr",
"density": 4.009034634734957,
"density_atomic": 0.06695408760244018,
"volume": 1254.5910639358572,
"volume_molar": 8.994433313404631,
"formula_full": "Sr20 P12 Br1 O48 F3",
"formula_reduced": "Sr20P12Br(O16F)3",
"formula_anonymous": "AB3C12D20E48",
"energy": -628.55172096,
"energy_per_atom": -7.482758582857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -593.65572096,
"band_gap": 5.1025,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004457,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.029000Z",
"spacegroup": 1
},
{
"id": "mp-16225",
"created_at": "2022-09-04T14:39:10.634637Z",
"structure_string": "Y6 Si6 Rh2\n1.0\n2.118345 5.302445 0.000000\n-2.118345 5.302445 0.000000\n0.000000 4.826622 12.700970\nY Si Rh\n6 6 2\ndirect\n0.602528 0.602528 0.078868 Y\n0.397472 0.397472 0.921132 Y\n0.521596 0.521596 0.624732 Y\n0.478404 0.478404 0.375268 Y\n0.256974 0.256974 0.227257 Y\n0.743026 0.743026 0.772743 Y\n0.952877 0.952877 0.236592 Si\n0.047123 0.047123 0.763408 Si\n0.869390 0.869390 0.543912 Si\n0.130610 0.130610 0.456088 Si\n0.112965 0.112965 0.924828 Si\n0.887035 0.887035 0.075172 Si\n0.753389 0.753389 0.415490 Rh\n0.246611 0.246611 0.584510 Rh\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Y",
"Si",
"Rh"
],
"chemical_system": "Rh-Si-Y",
"density": 5.28299206486687,
"density_atomic": 0.04906686212610841,
"volume": 285.32495035077085,
"volume_molar": 12.273335809659667,
"formula_full": "Y6 Si6 Rh2",
"formula_reduced": "Y3Si3Rh",
"formula_anonymous": "AB3C3",
"energy": -98.89890726,
"energy_per_atom": -7.064207661428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.32490726,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.011447,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.086000Z",
"spacegroup": 12
},
{
"id": "mp-22548",
"created_at": "2022-09-04T14:39:10.646146Z",
"structure_string": "Th4 Co2 B20\n1.0\n4.179266 0.000000 0.000000\n0.000000 5.617551 0.000000\n0.000000 0.000000 11.219420\nTh Co B\n4 2 20\ndirect\n0.500000 0.301837 0.865490 Th\n0.500000 0.698163 0.134510 Th\n0.500000 0.801837 0.634510 Th\n0.500000 0.198163 0.365490 Th\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.127102 0.540017 B\n0.000000 0.872898 0.459983 B\n0.000000 0.627102 0.959983 B\n0.000000 0.372898 0.040017 B\n0.000000 0.152652 0.697091 B\n0.000000 0.847348 0.302909 B\n0.299937 0.200791 0.113493 B\n0.299937 0.799209 0.886507 B\n0.700063 0.700791 0.386507 B\n0.700063 0.299209 0.613493 B\n0.700063 0.799209 0.886507 B\n0.700063 0.200791 0.113493 B\n0.299937 0.299209 0.613493 B\n0.299937 0.700791 0.386507 B\n0.000000 0.034739 0.187213 B\n0.000000 0.965261 0.812787 B\n0.000000 0.534739 0.312787 B\n0.000000 0.465261 0.687213 B\n0.000000 0.347348 0.197091 B\n0.000000 0.652652 0.802909 B\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Th",
"Co",
"B"
],
"chemical_system": "B-Co-Th",
"density": 7.9574353867540895,
"density_atomic": 0.09870880723315865,
"volume": 263.4010148515499,
"volume_molar": 6.100915337549553,
"formula_full": "Th4 Co2 B20",
"formula_reduced": "Th2CoB10",
"formula_anonymous": "AB2C10",
"energy": -193.59009004,
"energy_per_atom": -7.445772693846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.59009004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004426,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.038000Z",
"spacegroup": 55
},
{
"id": "mp-1247194",
"created_at": "2022-09-04T14:39:10.648960Z",
"structure_string": "Sr2 Ge14 N20\n1.0\n7.264563 0.000000 0.024803\n0.000000 7.166738 0.000000\n-2.765556 0.000000 9.861136\nSr Ge N\n2 14 20\ndirect\n0.914554 0.024023 0.634939 Sr\n0.914554 0.975977 0.134939 Sr\n0.545116 0.970763 0.826799 Ge\n0.545116 0.029237 0.326799 Ge\n0.349497 0.028064 0.017569 Ge\n0.349497 0.971936 0.517569 Ge\n0.111978 0.393162 0.075206 Ge\n0.111978 0.606838 0.575206 Ge\n0.665543 0.365412 0.993269 Ge\n0.665543 0.634588 0.493269 Ge\n0.851466 0.627487 0.812803 Ge\n0.851466 0.372513 0.312803 Ge\n0.297222 0.621866 0.884401 Ge\n0.297222 0.378134 0.384401 Ge\n0.486242 0.369985 0.689104 Ge\n0.486242 0.630015 0.189104 Ge\n0.772653 0.860107 0.842285 N\n0.772653 0.139893 0.342285 N\n0.572972 0.126698 0.979818 N\n0.572972 0.873302 0.479818 N\n0.317532 0.874800 0.862403 N\n0.317532 0.125200 0.362403 N\n0.141862 0.154463 0.026771 N\n0.141862 0.845537 0.526771 N\n0.284093 0.498403 0.725358 N\n0.284093 0.501597 0.225358 N\n0.458965 0.115949 0.672215 N\n0.458965 0.884051 0.172215 N\n0.886792 0.372394 0.133765 N\n0.886792 0.627606 0.633765 N\n0.080348 0.583501 0.943649 N\n0.080348 0.416499 0.443649 N\n0.707792 0.414732 0.824934 N\n0.707792 0.585268 0.324934 N\n0.497676 0.538591 0.024012 N\n0.497676 0.461409 0.524012 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Ge",
"N"
],
"chemical_system": "Ge-N-Sr",
"density": 4.757533104416169,
"density_atomic": 0.0700533455901975,
"volume": 513.894085952655,
"volume_molar": 8.596507003717853,
"formula_full": "Sr2 Ge14 N20",
"formula_reduced": "SrGe7N10",
"formula_anonymous": "AB7C10",
"energy": -246.84521643,
"energy_per_atom": -6.856811567499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.62521643,
"band_gap": 2.6242,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.701000Z",
"spacegroup": 7
},
{
"id": "mp-1376317",
"created_at": "2022-09-04T14:39:10.654857Z",
"structure_string": "Rb6 P6 H8 O24\n1.0\n8.827582 0.000000 0.000000\n-2.959586 9.245255 0.000000\n-0.708601 -5.301732 8.132780\nRb P H O\n6 6 8 24\ndirect\n0.137601 0.060291 0.212333 Rb\n0.593341 0.333382 0.487575 Rb\n0.758168 0.320857 0.981752 Rb\n0.241832 0.679143 0.018248 Rb\n0.406659 0.666618 0.512425 Rb\n0.862399 0.939709 0.787667 Rb\n0.958948 0.607331 0.227974 P\n0.089038 0.303997 0.398241 P\n0.252152 0.222491 0.754226 P\n0.747848 0.777509 0.245774 P\n0.910962 0.696003 0.601759 P\n0.041052 0.392669 0.772026 P\n0.378548 0.035294 0.077353 H\n0.596928 0.065127 0.342860 H\n0.785083 0.124349 0.394436 H\n0.493463 0.087759 0.798742 H\n0.506537 0.912241 0.201258 H\n0.214917 0.875651 0.605564 H\n0.403072 0.934873 0.657140 H\n0.621452 0.964706 0.922647 H\n0.467865 0.007520 0.182732 O\n0.969793 0.196873 0.322259 O\n0.682376 0.093789 0.428668 O\n0.464848 0.439109 0.046910 O\n0.987761 0.430439 0.379870 O\n0.902686 0.598933 0.066362 O\n0.897358 0.269317 0.745599 O\n0.124026 0.193983 0.597373 O\n0.213573 0.076815 0.904114 O\n0.246975 0.390114 0.350871 O\n0.426808 0.269585 0.740558 O\n0.797746 0.619318 0.266211 O\n0.202254 0.380682 0.733789 O\n0.573192 0.730415 0.259442 O\n0.753025 0.609886 0.649129 O\n0.786427 0.923185 0.095886 O\n0.875974 0.806017 0.402627 O\n0.102642 0.730683 0.254401 O\n0.097314 0.401067 0.933638 O\n0.012239 0.569561 0.620130 O\n0.535152 0.560891 0.953090 O\n0.317624 0.906211 0.571332 O\n0.030207 0.803127 0.677741 O\n0.532135 0.992480 0.817268 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Rb",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Rb",
"density": 2.728689571477689,
"density_atomic": 0.06629075990326981,
"volume": 663.7425798739364,
"volume_molar": 9.084434646378154,
"formula_full": "Rb6 P6 H8 O24",
"formula_reduced": "Rb3P3(HO3)4",
"formula_anonymous": "A3B3C4D12",
"energy": -188.6259441,
"energy_per_atom": -4.286953275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.1379441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2354374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.769000Z",
"spacegroup": 2
},
{
"id": "mp-570887",
"created_at": "2022-09-04T14:39:10.630020Z",
"structure_string": "K4 Ag4 Sn2 Se8\n1.0\n6.017349 0.000000 0.000000\n0.000000 7.691267 0.000000\n0.000000 5.041886 11.413933\nK Ag Sn Se\n4 4 2 8\ndirect\n0.521577 0.000000 0.250000 K\n0.000000 0.000000 0.000000 K\n0.478423 0.000000 0.750000 K\n0.000000 0.000000 0.500000 K\n0.750027 0.500949 0.031862 Ag\n0.249973 0.500949 0.531862 Ag\n0.249973 0.499051 0.968138 Ag\n0.750027 0.499051 0.468138 Ag\n0.249203 0.500000 0.250000 Sn\n0.750797 0.500000 0.750000 Sn\n0.030875 0.733204 0.311394 Se\n0.529813 0.266670 0.926419 Se\n0.470187 0.733330 0.073581 Se\n0.529813 0.733330 0.573581 Se\n0.030875 0.266796 0.188606 Se\n0.470187 0.266670 0.426419 Se\n0.969125 0.733204 0.811394 Se\n0.969125 0.266796 0.688606 Se\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Ag",
"Sn",
"Se"
],
"chemical_system": "Ag-K-Se-Sn",
"density": 4.57994335662116,
"density_atomic": 0.03407486134657616,
"volume": 528.2486645190307,
"volume_molar": 17.673265633420115,
"formula_full": "K4 Ag4 Sn2 Se8",
"formula_reduced": "K2Ag2SnSe4",
"formula_anonymous": "AB2C2D4",
"energy": -67.01230584,
"energy_per_atom": -3.72290588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.23630584,
"band_gap": 0.8472000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016741,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.657000Z",
"spacegroup": 13
},
{
"id": "mp-977188",
"created_at": "2022-09-04T14:39:10.637312Z",
"structure_string": "Li6 Dy2\n1.0\n3.258447 -5.643796 0.000000\n3.258447 5.643796 0.000000\n0.000000 0.000000 5.094581\nLi Dy\n6 2\ndirect\n0.151013 0.302026 0.250000 Li\n0.697974 0.848987 0.250000 Li\n0.151013 0.848987 0.250000 Li\n0.848987 0.697974 0.750000 Li\n0.302026 0.151013 0.750000 Li\n0.848987 0.151013 0.750000 Li\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Li",
"Dy"
],
"chemical_system": "Dy-Li",
"density": 3.249193776608842,
"density_atomic": 0.04269426593720682,
"volume": 187.37879254713292,
"volume_molar": 14.105268301970918,
"formula_full": "Li6 Dy2",
"formula_reduced": "Li3Dy",
"formula_anonymous": "AB3",
"energy": -18.96703642,
"energy_per_atom": -2.3708795525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.96703642,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7931311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.083000Z",
"spacegroup": 194
},
{
"id": "mp-1212615",
"created_at": "2022-09-04T14:39:10.652069Z",
"structure_string": "Ge6 Pb10 O24\n1.0\n5.139810 -8.902412 0.000000\n5.139810 8.902412 0.000000\n0.000000 0.000000 7.277377\nGe Pb O\n6 10 24\ndirect\n0.393675 0.017972 0.750000 Ge\n0.606325 0.982028 0.250000 Ge\n0.982028 0.375703 0.750000 Ge\n0.017972 0.624297 0.250000 Ge\n0.624297 0.606325 0.750000 Ge\n0.375703 0.393675 0.250000 Ge\n0.333333 0.666667 0.506622 Pb\n0.666667 0.333333 0.493378 Pb\n0.666667 0.333333 0.006622 Pb\n0.333333 0.666667 0.993378 Pb\n0.265963 0.251601 0.750000 Pb\n0.734037 0.748399 0.250000 Pb\n0.748399 0.014363 0.750000 Pb\n0.251601 0.985637 0.250000 Pb\n0.985637 0.734037 0.750000 Pb\n0.014363 0.265963 0.250000 Pb\n0.341587 0.091765 0.561418 O\n0.658413 0.908235 0.438582 O\n0.908235 0.249823 0.561418 O\n0.658413 0.908235 0.061418 O\n0.091765 0.750177 0.438582 O\n0.341587 0.091765 0.938582 O\n0.750177 0.658413 0.561418 O\n0.091765 0.750177 0.061418 O\n0.249823 0.341587 0.438582 O\n0.908235 0.249823 0.938582 O\n0.249823 0.341587 0.061418 O\n0.750177 0.658413 0.938582 O\n0.596057 0.113596 0.750000 O\n0.403943 0.886404 0.250000 O\n0.886404 0.482461 0.750000 O\n0.113596 0.517539 0.250000 O\n0.517539 0.403943 0.750000 O\n0.482461 0.596057 0.250000 O\n0.179918 0.497135 0.750000 O\n0.820082 0.502865 0.250000 O\n0.502865 0.682783 0.750000 O\n0.497135 0.317217 0.250000 O\n0.317217 0.820082 0.750000 O\n0.682783 0.179918 0.250000 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ge",
"Pb",
"O"
],
"chemical_system": "Ge-O-Pb",
"density": 7.210436749870164,
"density_atomic": 0.06006207990385152,
"volume": 665.977602907404,
"volume_molar": 10.026527169289434,
"formula_full": "Ge6 Pb10 O24",
"formula_reduced": "Ge3Pb5O12",
"formula_anonymous": "A3B5C12",
"energy": -252.25223864,
"energy_per_atom": -6.306305966,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.76423864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0249037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.287000Z",
"spacegroup": 176
},
{
"id": "mp-1221008",
"created_at": "2022-09-04T14:39:08.424806Z",
"structure_string": "Nd9 Ni24 Sn49\n1.0\n6.019212 8.481750 0.000000\n-6.019212 8.481750 0.000000\n0.000000 0.042914 17.112771\nNd Ni Sn\n9 24 49\ndirect\n0.750460 0.249757 0.750406 Nd\n0.249540 0.750243 0.249594 Nd\n0.000000 0.500000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.000000 Nd\n0.249757 0.750460 0.750406 Nd\n0.750243 0.249540 0.249594 Nd\n0.000000 0.000000 0.000000 Nd\n0.742630 0.097168 0.579739 Ni\n0.242725 0.598312 0.079182 Ni\n0.757275 0.401688 0.920818 Ni\n0.257370 0.902832 0.420261 Ni\n0.097168 0.742630 0.579739 Ni\n0.598312 0.242725 0.079182 Ni\n0.401688 0.757275 0.920818 Ni\n0.902832 0.257370 0.420261 Ni\n0.679967 0.998257 0.839166 Ni\n0.179176 0.499450 0.338692 Ni\n0.820824 0.500550 0.661308 Ni\n0.320033 0.001743 0.160834 Ni\n0.500550 0.820824 0.661308 Ni\n0.001743 0.320033 0.160834 Ni\n0.998257 0.679967 0.839166 Ni\n0.499450 0.179176 0.338692 Ni\n0.239899 0.239899 0.919229 Ni\n0.740761 0.740761 0.419291 Ni\n0.259239 0.259239 0.580709 Ni\n0.760101 0.760101 0.080771 Ni\n0.418523 0.418523 0.740866 Ni\n0.918185 0.918185 0.239745 Ni\n0.081815 0.081815 0.760255 Ni\n0.581477 0.581477 0.259134 Ni\n0.504172 0.251569 0.622693 Sn\n0.002847 0.740119 0.128802 Sn\n0.997153 0.259881 0.871198 Sn\n0.495828 0.748431 0.377307 Sn\n0.251569 0.504172 0.622693 Sn\n0.740119 0.002847 0.128802 Sn\n0.259881 0.997153 0.871198 Sn\n0.748431 0.495828 0.377307 Sn\n0.680638 0.189028 0.935326 Sn\n0.191210 0.682744 0.436682 Sn\n0.808790 0.317256 0.563318 Sn\n0.319362 0.810972 0.064674 Sn\n0.317256 0.808790 0.563318 Sn\n0.810972 0.319362 0.064674 Sn\n0.189028 0.680638 0.935326 Sn\n0.682744 0.191210 0.436682 Sn\n0.684247 0.684247 0.558762 Sn\n0.193489 0.193489 0.062503 Sn\n0.806511 0.806511 0.937497 Sn\n0.315753 0.315753 0.441238 Sn\n0.559485 0.559485 0.686235 Sn\n0.062403 0.062403 0.192838 Sn\n0.937597 0.937597 0.807162 Sn\n0.440515 0.440515 0.313765 Sn\n0.812276 0.555735 0.814986 Sn\n0.313271 0.056880 0.315967 Sn\n0.686729 0.943120 0.684033 Sn\n0.187724 0.444265 0.185014 Sn\n0.555735 0.812276 0.814986 Sn\n0.056880 0.313271 0.315967 Sn\n0.943120 0.686729 0.684033 Sn\n0.444265 0.187724 0.185014 Sn\n0.055203 0.316713 0.685175 Sn\n0.554759 0.817557 0.186958 Sn\n0.445241 0.182443 0.813042 Sn\n0.944797 0.683287 0.314825 Sn\n0.182443 0.445241 0.813042 Sn\n0.683287 0.944797 0.314825 Sn\n0.316713 0.055203 0.685175 Sn\n0.817557 0.554759 0.186958 Sn\n0.129671 0.129671 0.501764 Sn\n0.628369 0.628369 0.002281 Sn\n0.371631 0.371631 0.997719 Sn\n0.870329 0.870329 0.498236 Sn\n0.001552 0.001552 0.630366 Sn\n0.500767 0.500767 0.130717 Sn\n0.499233 0.499233 0.869283 Sn\n0.998448 0.998448 0.369634 Sn\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Nd",
"Ni",
"Sn"
],
"chemical_system": "Nd-Ni-Sn",
"density": 8.100227300195478,
"density_atomic": 0.04692868780080706,
"volume": 1747.3320444853732,
"volume_molar": 12.832536007743293,
"formula_full": "Nd9 Ni24 Sn49",
"formula_reduced": "Nd9Ni24Sn49",
"formula_anonymous": "A9B24C49",
"energy": -407.57129338,
"energy_per_atom": -4.9703816265853655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.57129338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0153714,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.224000Z",
"spacegroup": 12
}
]
}