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=7",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=5",
"results": [
{
"id": "mp-683941",
"created_at": "2022-09-04T14:40:59.187501Z",
"structure_string": "Nb56 S20\n1.0\n3.404441 0.000000 0.000000\n0.000000 18.677553 0.000000\n0.000000 0.000000 19.989217\nNb S\n56 20\ndirect\n0.250000 0.466609 0.955867 Nb\n0.250000 0.509408 0.273324 Nb\n0.250000 0.947774 0.884929 Nb\n0.750000 0.397339 0.864350 Nb\n0.750000 0.861713 0.480666 Nb\n0.750000 0.049917 0.949423 Nb\n0.250000 0.602661 0.135650 Nb\n0.750000 0.828732 0.848474 Nb\n0.250000 0.255767 0.296044 Nb\n0.250000 0.430031 0.121437 Nb\n0.250000 0.700240 0.822780 Nb\n0.250000 0.950083 0.050577 Nb\n0.250000 0.858768 0.742334 Nb\n0.750000 0.569969 0.878563 Nb\n0.750000 0.052226 0.115071 Nb\n0.750000 0.641232 0.242334 Nb\n0.750000 0.719320 0.081539 Nb\n0.750000 0.552226 0.384929 Nb\n0.750000 0.549917 0.550577 Nb\n0.750000 0.033391 0.455867 Nb\n0.750000 0.361713 0.019334 Nb\n0.750000 0.299760 0.177220 Nb\n0.750000 0.882282 0.166192 Nb\n0.750000 0.490592 0.726676 Nb\n0.750000 0.701837 0.465931 Nb\n0.250000 0.138287 0.519334 Nb\n0.250000 0.671268 0.348474 Nb\n0.250000 0.117718 0.833808 Nb\n0.250000 0.447774 0.615071 Nb\n0.250000 0.638287 0.980666 Nb\n0.750000 0.799760 0.322780 Nb\n0.750000 0.533391 0.044133 Nb\n0.250000 0.450083 0.449423 Nb\n0.750000 0.744233 0.703956 Nb\n0.750000 0.990592 0.773324 Nb\n0.250000 0.200240 0.677220 Nb\n0.250000 0.780680 0.581539 Nb\n0.250000 0.798163 0.965931 Nb\n0.750000 0.201837 0.034069 Nb\n0.250000 0.930031 0.378563 Nb\n0.250000 0.966609 0.544133 Nb\n0.250000 0.171268 0.151526 Nb\n0.250000 0.009408 0.226676 Nb\n0.750000 0.219320 0.418461 Nb\n0.750000 0.897339 0.635650 Nb\n0.750000 0.069969 0.621437 Nb\n0.250000 0.102661 0.364350 Nb\n0.750000 0.382282 0.333808 Nb\n0.250000 0.358768 0.757666 Nb\n0.250000 0.280680 0.918461 Nb\n0.250000 0.298163 0.534069 Nb\n0.250000 0.617718 0.666192 Nb\n0.750000 0.328732 0.651526 Nb\n0.250000 0.755767 0.203956 Nb\n0.750000 0.141232 0.257666 Nb\n0.750000 0.244233 0.796044 Nb\n0.250000 0.097345 0.033394 S\n0.750000 0.902655 0.966606 S\n0.250000 0.379766 0.239031 S\n0.250000 0.879766 0.260969 S\n0.250000 0.289756 0.079574 S\n0.250000 0.597345 0.466606 S\n0.750000 0.120234 0.739031 S\n0.750000 0.402655 0.533394 S\n0.750000 0.177242 0.910970 S\n0.750000 0.677242 0.589030 S\n0.750000 0.514543 0.177546 S\n0.250000 0.485457 0.822454 S\n0.250000 0.789756 0.420426 S\n0.250000 0.985457 0.677546 S\n0.750000 0.210244 0.579574 S\n0.750000 0.710244 0.920426 S\n0.250000 0.322758 0.410970 S\n0.250000 0.822758 0.089030 S\n0.750000 0.620234 0.760969 S\n0.750000 0.014543 0.322454 S\n",
"nsites": 76,
"nelements": 2,
"elements": [
"Nb",
"S"
],
"chemical_system": "Nb-S",
"density": 7.634876022168486,
"density_atomic": 0.05979323077573913,
"volume": 1271.0468896562236,
"volume_molar": 10.071609581671009,
"formula_full": "Nb56 S20",
"formula_reduced": "Nb14S5",
"formula_anonymous": "A5B14",
"energy": -698.5070657299999,
"energy_per_atom": -9.190882443815788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -688.44706573,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0142654,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.245000Z",
"spacegroup": 62
},
{
"id": "mp-1261369",
"created_at": "2022-09-04T14:40:59.190584Z",
"structure_string": "Al8 H72 S4 O60\n1.0\n7.562011 0.000000 -3.013580\n0.000000 16.881698 0.000000\n-0.332626 0.000000 12.849568\nAl H S O\n8 72 4 60\ndirect\n0.794893 0.096503 0.951726 Al\n0.205107 0.596503 0.548274 Al\n0.205107 0.903497 0.048274 Al\n0.794893 0.403497 0.451726 Al\n0.095435 0.038231 0.190595 Al\n0.904565 0.538231 0.309405 Al\n0.904565 0.961769 0.809405 Al\n0.095435 0.461769 0.690595 Al\n0.780974 0.847601 0.135971 H\n0.219026 0.347601 0.364029 H\n0.219026 0.152399 0.864029 H\n0.780974 0.652399 0.635971 H\n0.448617 0.104129 0.678049 H\n0.551383 0.604129 0.821951 H\n0.551383 0.895871 0.321951 H\n0.448617 0.395871 0.178049 H\n0.948121 0.197852 0.209077 H\n0.051879 0.697852 0.290923 H\n0.051879 0.802148 0.790923 H\n0.948121 0.302148 0.709077 H\n0.315765 0.924995 0.756678 H\n0.684235 0.424995 0.743322 H\n0.684235 0.075005 0.243322 H\n0.315765 0.575005 0.256678 H\n0.521687 0.181730 0.907110 H\n0.478313 0.681730 0.592890 H\n0.478313 0.818270 0.092890 H\n0.521687 0.318270 0.407110 H\n0.714744 0.247381 0.911146 H\n0.285256 0.747381 0.588854 H\n0.285256 0.752619 0.088854 H\n0.714744 0.252619 0.411146 H\n0.273726 0.155093 0.179226 H\n0.726274 0.655093 0.320774 H\n0.726274 0.844907 0.820774 H\n0.273726 0.344907 0.679226 H\n0.393818 0.109129 0.302358 H\n0.606182 0.609129 0.197642 H\n0.606182 0.890871 0.697642 H\n0.393818 0.390871 0.802358 H\n0.981788 0.040504 0.350678 H\n0.018212 0.540504 0.149322 H\n0.018212 0.959496 0.649322 H\n0.981788 0.459496 0.850678 H\n0.102722 0.960541 0.361582 H\n0.897277 0.460541 0.138418 H\n0.897277 0.039459 0.638418 H\n0.102722 0.539459 0.861582 H\n0.924056 0.202932 0.325126 H\n0.075944 0.702932 0.174874 H\n0.075944 0.797068 0.674874 H\n0.924056 0.297068 0.825126 H\n0.633163 0.289600 0.139168 H\n0.366837 0.789600 0.360832 H\n0.366837 0.710400 0.860832 H\n0.633163 0.210400 0.639168 H\n0.606641 0.248450 0.148940 H\n0.393359 0.748450 0.351060 H\n0.393359 0.751550 0.851060 H\n0.606641 0.251550 0.648940 H\n0.273761 0.278464 0.123384 H\n0.726239 0.778464 0.376616 H\n0.726239 0.721536 0.876616 H\n0.273761 0.221536 0.623384 H\n0.188533 0.243045 0.847597 H\n0.811467 0.743045 0.652403 H\n0.811467 0.756955 0.152403 H\n0.188533 0.256955 0.347597 H\n0.268348 0.218746 0.027942 H\n0.731652 0.718746 0.472058 H\n0.731652 0.781254 0.972058 H\n0.268348 0.281254 0.527942 H\n0.745620 0.093290 0.145030 H\n0.254380 0.593290 0.354970 H\n0.254380 0.906710 0.854970 H\n0.745620 0.406710 0.645030 H\n0.370280 0.076687 0.651174 H\n0.629720 0.576687 0.848826 H\n0.629720 0.923313 0.348826 H\n0.370280 0.423313 0.151174 H\n0.746789 0.119096 0.452024 S\n0.253211 0.619096 0.047976 S\n0.253211 0.880904 0.547976 S\n0.746789 0.380904 0.952024 S\n0.793689 0.199310 0.409051 O\n0.206311 0.699310 0.090949 O\n0.206311 0.800690 0.590949 O\n0.793689 0.300690 0.909051 O\n0.552770 0.117547 0.420973 O\n0.447230 0.617547 0.079027 O\n0.447230 0.882453 0.579027 O\n0.552770 0.382453 0.920973 O\n0.807511 0.057481 0.393259 O\n0.192489 0.557481 0.106741 O\n0.192489 0.942519 0.606741 O\n0.807511 0.442519 0.893259 O\n0.847301 0.116603 0.575729 O\n0.152699 0.616603 0.924271 O\n0.152699 0.883397 0.424271 O\n0.847301 0.383397 0.075729 O\n0.701084 0.941421 0.002683 O\n0.298916 0.441421 0.497317 O\n0.298916 0.058579 0.997317 O\n0.701084 0.558579 0.502683 O\n0.861499 0.051950 0.856643 O\n0.138501 0.551950 0.643357 O\n0.138501 0.948050 0.143357 O\n0.861499 0.448050 0.356643 O\n0.919461 0.092837 0.094760 O\n0.080539 0.592837 0.405240 O\n0.080539 0.907163 0.905240 O\n0.919461 0.407163 0.594760 O\n0.637981 0.090010 0.162792 O\n0.362019 0.590010 0.337208 O\n0.362019 0.909990 0.837208 O\n0.637981 0.409990 0.662792 O\n0.643332 0.175718 0.908672 O\n0.356668 0.675718 0.591328 O\n0.356668 0.824282 0.091328 O\n0.643332 0.324282 0.408672 O\n0.284244 0.105779 0.228347 O\n0.715756 0.605779 0.271654 O\n0.715756 0.894221 0.771654 O\n0.284244 0.394221 0.728346 O\n0.061196 0.013735 0.318877 O\n0.938804 0.513735 0.181123 O\n0.938804 0.986265 0.681123 O\n0.061196 0.486265 0.818877 O\n0.013572 0.199675 0.291077 O\n0.986428 0.699675 0.208923 O\n0.986428 0.800325 0.708923 O\n0.013572 0.300325 0.791077 O\n0.234637 0.225572 0.093842 O\n0.765363 0.725572 0.406158 O\n0.765363 0.774428 0.906158 O\n0.234637 0.274428 0.593842 O\n0.282199 0.202242 0.890095 O\n0.717801 0.702242 0.609905 O\n0.717801 0.797758 0.109905 O\n0.282199 0.297758 0.390095 O\n0.375934 0.998807 0.050265 O\n0.624066 0.498807 0.449735 O\n0.624066 0.001193 0.949735 O\n0.375934 0.501193 0.550265 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Al",
"H",
"S",
"O"
],
"chemical_system": "Al-H-O-S",
"density": 1.4081000456606705,
"density_atomic": 0.08870007817185312,
"volume": 1623.448400135627,
"volume_molar": 6.789329709870521,
"formula_full": "Al8 H72 S4 O60",
"formula_reduced": "Al2H18SO15",
"formula_anonymous": "AB2C15D18",
"energy": -785.41993438,
"energy_per_atom": -5.454305099861111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -744.1999343799998,
"band_gap": 0.8863999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9883108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.427000Z",
"spacegroup": 14
},
{
"id": "mp-29638",
"created_at": "2022-09-04T14:40:59.197628Z",
"structure_string": "Bi4 Te4 Pt4\n1.0\n6.763606 0.000000 0.000000\n0.000000 6.763606 0.000000\n0.000000 0.000000 6.763606\nBi Te Pt\n4 4 4\ndirect\n0.368024 0.368024 0.368024 Bi\n0.131976 0.631976 0.868024 Bi\n0.868024 0.131976 0.631976 Bi\n0.631976 0.868024 0.131976 Bi\n0.627053 0.627053 0.627053 Te\n0.872947 0.372947 0.127053 Te\n0.127053 0.872947 0.372947 Te\n0.372947 0.127053 0.872947 Te\n0.005210 0.005210 0.005210 Pt\n0.494790 0.994790 0.505210 Pt\n0.505210 0.494790 0.994790 Pt\n0.994790 0.505210 0.494790 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Bi",
"Te",
"Pt"
],
"chemical_system": "Bi-Pt-Te",
"density": 11.413314055673851,
"density_atomic": 0.03878344147460706,
"volume": 309.4103963893158,
"volume_molar": 15.527607997198796,
"formula_full": "Bi4 Te4 Pt4",
"formula_reduced": "BiTePt",
"formula_anonymous": "ABC",
"energy": -58.14231015,
"energy_per_atom": -4.8451925125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.45431015,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035209,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.966000Z",
"spacegroup": 198
},
{
"id": "mp-1198849",
"created_at": "2022-09-04T14:40:59.222234Z",
"structure_string": "Zn8 Co4 P8 H32 O48\n1.0\n5.049348 0.000000 0.000000\n0.000000 10.640926 0.000000\n0.000000 0.000000 18.997693\nZn Co P H O\n8 4 8 32 48\ndirect\n0.275313 0.641975 0.500883 Zn\n0.224687 0.141975 0.999117 Zn\n0.724687 0.358025 0.000883 Zn\n0.775313 0.858025 0.499117 Zn\n0.724687 0.358025 0.499117 Zn\n0.775313 0.858025 0.000883 Zn\n0.275313 0.641975 0.999117 Zn\n0.224687 0.141975 0.500883 Zn\n0.064740 0.267927 0.750000 Co\n0.435260 0.767927 0.750000 Co\n0.935260 0.732073 0.250000 Co\n0.564740 0.232073 0.250000 Co\n0.233509 0.398014 0.594107 P\n0.266491 0.898014 0.905893 P\n0.766491 0.601986 0.094107 P\n0.733509 0.101986 0.405893 P\n0.766491 0.601986 0.405893 P\n0.733509 0.101986 0.094107 P\n0.233509 0.398014 0.905893 P\n0.266491 0.898014 0.594107 P\n0.624552 0.395994 0.790072 H\n0.875448 0.895994 0.709928 H\n0.375448 0.604006 0.290072 H\n0.124552 0.104006 0.209928 H\n0.375448 0.604006 0.209928 H\n0.124552 0.104006 0.290072 H\n0.624552 0.395994 0.709928 H\n0.875448 0.895994 0.790072 H\n0.370722 0.066857 0.790476 H\n0.129278 0.566857 0.709524 H\n0.629278 0.933143 0.290476 H\n0.870722 0.433143 0.209524 H\n0.629278 0.933143 0.209524 H\n0.870722 0.433143 0.290476 H\n0.370722 0.066857 0.709524 H\n0.129278 0.566857 0.790476 H\n0.934539 0.118362 0.633811 H\n0.565461 0.618362 0.866189 H\n0.065461 0.881638 0.133811 H\n0.434539 0.381638 0.366189 H\n0.065461 0.881638 0.366189 H\n0.434539 0.381638 0.133811 H\n0.934539 0.118362 0.866189 H\n0.565461 0.618362 0.633811 H\n0.697275 0.212799 0.653143 H\n0.802725 0.712799 0.846857 H\n0.302725 0.787201 0.153143 H\n0.197275 0.287201 0.346857 H\n0.302725 0.787201 0.346857 H\n0.197275 0.287201 0.153143 H\n0.697275 0.212799 0.846857 H\n0.802725 0.712799 0.653143 H\n0.299151 0.359178 0.669817 O\n0.200849 0.859178 0.830183 O\n0.700849 0.640822 0.169817 O\n0.799151 0.140822 0.330183 O\n0.700849 0.640822 0.330183 O\n0.799151 0.140822 0.169817 O\n0.299151 0.359178 0.830183 O\n0.200849 0.859178 0.669817 O\n0.351962 0.531581 0.579918 O\n0.148038 0.031581 0.920082 O\n0.648038 0.468419 0.079918 O\n0.851962 0.968419 0.420082 O\n0.648038 0.468419 0.420082 O\n0.851962 0.968419 0.079918 O\n0.351962 0.531581 0.920082 O\n0.148038 0.031581 0.579918 O\n0.067034 0.602266 0.419534 O\n0.432966 0.102266 0.080466 O\n0.932966 0.397734 0.919534 O\n0.567034 0.897734 0.580466 O\n0.932966 0.397734 0.580466 O\n0.567034 0.897734 0.919534 O\n0.067034 0.602266 0.080466 O\n0.432966 0.102266 0.419534 O\n0.627694 0.694903 0.460506 O\n0.872306 0.194903 0.039494 O\n0.372306 0.305097 0.960506 O\n0.127694 0.805097 0.539494 O\n0.372306 0.305097 0.539494 O\n0.127694 0.805097 0.960506 O\n0.627694 0.694903 0.039494 O\n0.872306 0.194903 0.460506 O\n0.750438 0.397044 0.750000 O\n0.749562 0.897044 0.750000 O\n0.249562 0.602956 0.250000 O\n0.250438 0.102956 0.250000 O\n0.339906 0.121214 0.750000 O\n0.160094 0.621214 0.750000 O\n0.660094 0.878786 0.250000 O\n0.839906 0.378786 0.250000 O\n0.848330 0.166882 0.672057 O\n0.651670 0.666882 0.827943 O\n0.151670 0.833118 0.172057 O\n0.348330 0.333118 0.327943 O\n0.151670 0.833118 0.327943 O\n0.348330 0.333118 0.172057 O\n0.848330 0.166882 0.827943 O\n0.651670 0.666882 0.672057 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Zn",
"Co",
"P",
"H",
"O"
],
"chemical_system": "Co-H-O-P-Zn",
"density": 2.939655937711077,
"density_atomic": 0.09796803754624907,
"volume": 1020.7410754021859,
"volume_molar": 6.147046435585737,
"formula_full": "Zn8 Co4 P8 H32 O48",
"formula_reduced": "Zn2CoP2(H2O3)4",
"formula_anonymous": "AB2C2D8E12",
"energy": -606.1309251700001,
"energy_per_atom": -6.061309251700001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -566.60292517,
"band_gap": 3.339,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999693,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.782000Z",
"spacegroup": 62
},
{
"id": "mp-1093800",
"created_at": "2022-09-04T14:40:59.225077Z",
"structure_string": "Y1 Zn2 Pt1\n1.0\n-4.873840 5.529029 8.531445\n4.873840 -5.529029 8.531445\n4.873840 5.529029 -8.531445\nY Zn Pt\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.720718 0.000000 0.720718 Zn\n0.279282 0.000000 0.279282 Zn\n0.500000 0.000000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Zn",
"Pt"
],
"chemical_system": "Pt-Y-Zn",
"density": 0.7490198748096175,
"density_atomic": 0.004349679611608022,
"volume": 919.6079613140172,
"volume_molar": 138.45021467624113,
"formula_full": "Y1 Zn2 Pt1",
"formula_reduced": "YZn2Pt",
"formula_anonymous": "ABC2",
"energy": -8.00989446,
"energy_per_atom": -2.002473615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.00989446,
"band_gap": 0.1137000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.433000Z",
"spacegroup": 71
},
{
"id": "mp-1021674",
"created_at": "2022-09-04T14:40:59.226268Z",
"structure_string": "Ni1 Cl1\n1.0\n0.000000 2.478834 2.478834\n2.478834 0.000000 2.478834\n2.478834 2.478834 0.000000\nNi Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ni",
"Cl"
],
"chemical_system": "Cl-Ni",
"density": 5.131927196898298,
"density_atomic": 0.06565346728175259,
"volume": 30.462976028622794,
"volume_molar": 9.172616480643613,
"formula_full": "Ni1 Cl1",
"formula_reduced": "NiCl",
"formula_anonymous": "AB",
"energy": -8.0791378,
"energy_per_atom": -4.0395689,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.4651378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.733000Z",
"spacegroup": 225
},
{
"id": "mp-8203",
"created_at": "2022-09-04T14:40:59.226635Z",
"structure_string": "Zr2 P4 S12\n1.0\n6.910420 0.000000 0.000000\n0.000000 6.910420 0.000000\n0.000000 0.000000 9.530673\nZr P S\n2 4 12\ndirect\n0.000000 0.000000 0.750000 Zr\n0.000000 0.000000 0.250000 Zr\n0.656991 0.054934 0.000000 P\n0.343009 0.945066 0.000000 P\n0.054934 0.343009 0.500000 P\n0.945066 0.656991 0.500000 P\n0.203267 0.305672 0.680881 S\n0.694328 0.203267 0.180881 S\n0.158465 0.176886 0.000000 S\n0.823114 0.158465 0.500000 S\n0.176886 0.841535 0.500000 S\n0.841535 0.823114 0.000000 S\n0.203267 0.305672 0.319119 S\n0.694328 0.203267 0.819119 S\n0.305672 0.796733 0.819119 S\n0.796733 0.694328 0.319119 S\n0.796733 0.694328 0.680881 S\n0.305672 0.796733 0.180881 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"P",
"S"
],
"chemical_system": "P-S-Zr",
"density": 2.521575739986027,
"density_atomic": 0.03954941361932486,
"volume": 455.12684899087196,
"volume_molar": 15.226877490434973,
"formula_full": "Zr2 P4 S12",
"formula_reduced": "Zr(PS3)2",
"formula_anonymous": "AB2C6",
"energy": -106.30380606,
"energy_per_atom": -5.905767003333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.26780606,
"band_gap": 1.5351,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026747,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.177000Z",
"spacegroup": 84
},
{
"id": "mp-567195",
"created_at": "2022-09-04T14:40:59.209102Z",
"structure_string": "Ce4 Ga24 Ni2\n1.0\n6.040756 0.000000 0.000000\n0.000000 6.040756 0.000000\n0.000000 0.000000 15.564614\nCe Ga Ni\n4 24 2\ndirect\n0.000000 0.500000 0.756993 Ce\n0.000000 0.500000 0.243007 Ce\n0.500000 0.000000 0.243007 Ce\n0.500000 0.000000 0.756993 Ce\n0.675949 0.175949 0.427445 Ga\n0.175949 0.675949 0.572555 Ga\n0.000000 0.000000 0.338568 Ga\n0.749732 0.750268 0.083813 Ga\n0.749732 0.249732 0.916187 Ga\n0.750268 0.250268 0.083813 Ga\n0.249732 0.250268 0.916187 Ga\n0.500000 0.500000 0.817793 Ga\n0.824051 0.324051 0.572555 Ga\n0.250268 0.750268 0.916187 Ga\n0.000000 0.000000 0.817793 Ga\n0.824051 0.675949 0.427445 Ga\n0.324051 0.824051 0.427445 Ga\n0.500000 0.500000 0.338568 Ga\n0.500000 0.500000 0.182207 Ga\n0.249732 0.749732 0.083813 Ga\n0.675949 0.824051 0.572555 Ga\n0.750268 0.749732 0.916187 Ga\n0.324051 0.175949 0.572555 Ga\n0.250268 0.249732 0.083813 Ga\n0.500000 0.500000 0.661432 Ga\n0.175949 0.324051 0.427445 Ga\n0.000000 0.000000 0.182207 Ga\n0.000000 0.000000 0.661432 Ga\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ce",
"Ga",
"Ni"
],
"chemical_system": "Ce-Ga-Ni",
"density": 6.87413797916043,
"density_atomic": 0.05282023294010026,
"volume": 567.9641745242,
"volume_molar": 11.401200685406463,
"formula_full": "Ce4 Ga24 Ni2",
"formula_reduced": "Ce2Ga12Ni",
"formula_anonymous": "AB2C12",
"energy": -119.64287598,
"energy_per_atom": -3.988095866,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.64287598,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0366793,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.609000Z",
"spacegroup": 125
},
{
"id": "mp-22728",
"created_at": "2022-09-04T14:40:59.239937Z",
"structure_string": "Ba4 Mn4 Fe4 F28\n1.0\n11.135759 0.000000 0.000000\n0.000000 5.658071 0.000000\n0.000000 0.771755 9.322035\nBa Mn Fe F\n4 4 4 28\ndirect\n0.668526 0.235404 0.460070 Ba\n0.168526 0.764596 0.039930 Ba\n0.331474 0.764596 0.539930 Ba\n0.831474 0.235404 0.960070 Ba\n0.435971 0.183933 0.881343 Mn\n0.935971 0.816067 0.618657 Mn\n0.064029 0.183933 0.381343 Mn\n0.564029 0.816067 0.118657 Mn\n0.619751 0.690563 0.735100 Fe\n0.380249 0.309437 0.264900 Fe\n0.119751 0.309437 0.764900 Fe\n0.880249 0.690563 0.235100 Fe\n0.905397 0.705898 0.026918 F\n0.405397 0.294102 0.473082 F\n0.094603 0.294102 0.973082 F\n0.594603 0.705898 0.526918 F\n0.145895 0.344652 0.559008 F\n0.645895 0.655348 0.940992 F\n0.854105 0.655348 0.440992 F\n0.354105 0.344652 0.059008 F\n0.238112 0.103719 0.289304 F\n0.738112 0.896281 0.210696 F\n0.761888 0.896281 0.710696 F\n0.261888 0.103719 0.789304 F\n0.713172 0.405752 0.718158 F\n0.213172 0.594248 0.781842 F\n0.286828 0.594248 0.281842 F\n0.786828 0.405752 0.218158 F\n0.969650 0.496153 0.746396 F\n0.469650 0.503847 0.753604 F\n0.030350 0.503847 0.253604 F\n0.530350 0.496153 0.246396 F\n0.601746 0.138140 0.989826 F\n0.101746 0.861860 0.510174 F\n0.398254 0.861860 0.010174 F\n0.898254 0.138140 0.489826 F\n0.515263 0.976999 0.717788 F\n0.015263 0.023001 0.782212 F\n0.484737 0.023001 0.282212 F\n0.984737 0.976999 0.217788 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"Fe",
"F"
],
"chemical_system": "Ba-F-Fe-Mn",
"density": 4.309707558243124,
"density_atomic": 0.06810218496898378,
"volume": 587.3526674396344,
"volume_molar": 8.842801097707367,
"formula_full": "Ba4 Mn4 Fe4 F28",
"formula_reduced": "BaMnFeF7",
"formula_anonymous": "ABCD7",
"energy": -260.65914565,
"energy_per_atom": -6.516478641250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.02714565,
"band_gap": 1.6811999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.9967296,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.744000Z",
"spacegroup": 14
},
{
"id": "mp-1087230",
"created_at": "2022-09-04T14:40:59.242973Z",
"structure_string": "Si4 Mo6\n1.0\n6.633200 0.000000 0.000000\n0.000000 6.633200 0.000000\n0.000000 0.000000 3.296760\nSi Mo\n4 6\ndirect\n0.134245 0.634245 0.000000 Si\n0.865755 0.365755 0.000000 Si\n0.634245 0.865755 0.000000 Si\n0.365755 0.134245 0.000000 Si\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 Mo\n0.661257 0.161257 0.500000 Mo\n0.338743 0.838743 0.500000 Mo\n0.161257 0.338743 0.500000 Mo\n0.838743 0.661257 0.500000 Mo\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Si",
"Mo"
],
"chemical_system": "Mo-Si",
"density": 7.875763328844874,
"density_atomic": 0.0689392387811606,
"volume": 145.0552715231424,
"volume_molar": 8.735432630923832,
"formula_full": "Si4 Mo6",
"formula_reduced": "Si2Mo3",
"formula_anonymous": "A2B3",
"energy": -89.17387688,
"energy_per_atom": -8.917387688,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.45787687999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.67e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.843000Z",
"spacegroup": 127
},
{
"id": "mp-1185427",
"created_at": "2022-09-04T14:40:59.243040Z",
"structure_string": "Lu3 Al1\n1.0\n4.662507 0.000000 0.000000\n0.000000 4.662507 0.000000\n0.000000 0.000000 4.662507\nLu Al\n3 1\ndirect\n0.000000 0.500000 0.500000 Lu\n0.500000 0.000000 0.500000 Lu\n0.500000 0.500000 0.000000 Lu\n0.000000 0.000000 0.000000 Al\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Lu",
"Al"
],
"chemical_system": "Al-Lu",
"density": 9.041432831301847,
"density_atomic": 0.03946403619808339,
"volume": 101.35810690834163,
"volume_molar": 15.259819674229043,
"formula_full": "Lu3 Al1",
"formula_reduced": "Lu3Al",
"formula_anonymous": "AB3",
"energy": -18.08514207,
"energy_per_atom": -4.5212855175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.08514207,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.678000Z",
"spacegroup": 221
},
{
"id": "mp-696078",
"created_at": "2022-09-04T14:40:59.028940Z",
"structure_string": "K12 Zr4 H8 S4 O20 F20\n1.0\n16.979859 0.000000 0.000000\n0.000000 6.867246 0.000000\n0.000000 6.659516 8.907905\nK Zr H S O F\n12 4 8 4 20 20\ndirect\n0.167347 0.716939 0.677149 K\n0.332653 0.716939 0.177149 K\n0.832653 0.283061 0.322851 K\n0.667347 0.283061 0.822851 K\n0.384963 0.417153 0.957202 K\n0.115037 0.417153 0.457202 K\n0.615037 0.582847 0.042798 K\n0.884963 0.582847 0.542798 K\n0.382205 0.918930 0.468680 K\n0.117795 0.918930 0.968680 K\n0.617795 0.081070 0.531320 K\n0.882205 0.081070 0.031320 K\n0.692567 0.777163 0.301649 Zr\n0.807433 0.777163 0.801649 Zr\n0.307433 0.222837 0.698351 Zr\n0.192567 0.222837 0.198351 Zr\n0.996830 0.503802 0.799409 H\n0.503170 0.503802 0.299409 H\n0.003170 0.496198 0.200591 H\n0.496830 0.496198 0.700591 H\n0.059653 0.383383 0.923915 H\n0.440347 0.383383 0.423915 H\n0.940347 0.616617 0.076085 H\n0.559653 0.616617 0.576085 H\n0.038991 0.980743 0.326894 S\n0.461009 0.980743 0.826894 S\n0.961009 0.019257 0.673106 S\n0.538991 0.019257 0.173106 S\n0.920439 0.814792 0.677767 O\n0.579561 0.814792 0.177767 O\n0.079561 0.185208 0.322233 O\n0.420439 0.185208 0.822233 O\n0.591951 0.033336 0.278308 O\n0.908049 0.033336 0.778308 O\n0.408049 0.966664 0.721692 O\n0.091951 0.966664 0.221692 O\n0.542350 0.248439 0.020669 O\n0.957650 0.248439 0.520669 O\n0.457650 0.751561 0.979331 O\n0.042350 0.751561 0.479331 O\n0.958190 0.050320 0.270821 O\n0.541810 0.050320 0.770821 O\n0.041810 0.949680 0.729179 O\n0.458190 0.949680 0.229179 O\n0.528282 0.645154 0.638361 O\n0.971718 0.645154 0.138361 O\n0.471718 0.354846 0.361639 O\n0.028282 0.354846 0.861639 O\n0.810286 0.493680 0.782099 F\n0.689714 0.493680 0.282099 F\n0.189714 0.506320 0.217901 F\n0.310286 0.506320 0.717901 F\n0.690192 0.697566 0.804599 F\n0.809808 0.697566 0.304599 F\n0.309808 0.302434 0.195401 F\n0.190192 0.302434 0.695401 F\n0.738871 0.896977 0.417686 F\n0.761129 0.896977 0.917686 F\n0.261129 0.103023 0.582314 F\n0.238871 0.103023 0.082314 F\n0.140991 0.477562 0.990949 F\n0.359009 0.477562 0.490949 F\n0.859009 0.522438 0.009051 F\n0.640991 0.522438 0.509051 F\n0.222762 0.906966 0.400278 F\n0.277238 0.906966 0.900278 F\n0.777238 0.093034 0.599722 F\n0.722762 0.093034 0.099722 F\n",
"nsites": 68,
"nelements": 6,
"elements": [
"K",
"Zr",
"H",
"S",
"O",
"F"
],
"chemical_system": "F-H-K-O-S-Zr",
"density": 2.670334491190051,
"density_atomic": 0.06546612739877603,
"volume": 1038.7050937928452,
"volume_molar": 9.198865121984582,
"formula_full": "K12 Zr4 H8 S4 O20 F20",
"formula_reduced": "K3ZrH2S(OF)5",
"formula_anonymous": "ABC2D3E5F5",
"energy": -414.62394169,
"energy_per_atom": -6.097410907205882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.64394169,
"band_gap": 6.031,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.51e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.991000Z",
"spacegroup": 14
}
]
}