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=is_gap_direct&page=12135",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12133",
"results": [
{
"id": "mp-1216332",
"created_at": "2022-09-04T14:45:22.569536Z",
"structure_string": "Yb12 O8 F40\n1.0\n-5.436853 5.436853 7.847939\n5.436853 -5.436853 7.847939\n5.436853 5.436853 -7.847939\nYb O F\n12 8 40\ndirect\n0.914932 0.414932 0.500000 Yb\n0.585068 0.085068 0.500000 Yb\n0.569581 0.430419 0.500000 Yb\n0.930419 0.069581 0.500000 Yb\n0.930419 0.430419 0.860838 Yb\n0.569581 0.069581 0.139162 Yb\n0.835068 0.835068 0.000000 Yb\n0.164932 0.164932 0.000000 Yb\n0.180419 0.819581 0.000000 Yb\n0.819581 0.180419 0.000000 Yb\n0.819581 0.819581 0.639162 Yb\n0.180419 0.180419 0.360838 Yb\n0.375000 0.625000 0.250000 O\n0.375000 0.625000 0.750000 O\n0.875000 0.625000 0.250000 O\n0.375000 0.125000 0.750000 O\n0.083794 0.583794 0.500000 O\n0.416206 0.916206 0.500000 O\n0.666206 0.666206 0.000000 O\n0.333794 0.333794 0.000000 O\n0.915328 0.095814 0.180487 F\n0.904186 0.084672 0.819513 F\n0.265159 0.084672 0.180487 F\n0.915328 0.734841 0.819513 F\n0.834672 0.154186 0.319513 F\n0.845814 0.165328 0.680487 F\n0.484841 0.165328 0.319513 F\n0.834672 0.515159 0.680487 F\n0.071473 0.918316 0.846843 F\n0.081684 0.928527 0.153157 F\n0.775370 0.928527 0.846843 F\n0.071473 0.224630 0.153157 F\n0.678527 0.331684 0.653157 F\n0.668316 0.321473 0.346843 F\n0.974630 0.321473 0.653157 F\n0.678527 0.025370 0.346843 F\n0.122500 0.389101 0.500335 F\n0.610899 0.877500 0.499665 F\n0.377835 0.111234 0.500335 F\n0.888766 0.622165 0.499665 F\n0.372165 0.372500 0.233399 F\n0.861234 0.860899 0.233399 F\n0.139101 0.138766 0.766601 F\n0.627500 0.627835 0.766601 F\n0.875000 0.386545 0.011545 F\n0.375000 0.863455 0.988455 F\n0.613455 0.125000 0.988455 F\n0.136545 0.625000 0.011545 F\n0.888766 0.389101 0.266601 F\n0.377835 0.877500 0.266601 F\n0.610899 0.111234 0.733399 F\n0.122500 0.622165 0.733399 F\n0.139101 0.372500 0.000335 F\n0.627500 0.860899 0.999665 F\n0.372165 0.138766 0.999665 F\n0.861234 0.627835 0.000335 F\n0.375000 0.386545 0.511545 F\n0.875000 0.863455 0.488455 F\n0.136545 0.125000 0.511545 F\n0.613455 0.625000 0.488455 F\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Yb",
"O",
"F"
],
"chemical_system": "F-O-Yb",
"density": 5.3048947264384525,
"density_atomic": 0.06466070845611246,
"volume": 927.9205476185612,
"volume_molar": 9.313446919758764,
"formula_full": "Yb12 O8 F40",
"formula_reduced": "Yb3(OF5)2",
"formula_anonymous": "A2B3C10",
"energy": -283.97224512,
"energy_per_atom": -4.732870752,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.99624512,
"band_gap": 0.0008999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0054107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55Z",
"spacegroup": 141
},
{
"id": "mp-1202899",
"created_at": "2022-09-04T14:45:17.620245Z",
"structure_string": "Pt4 N24 O24\n1.0\n5.640403 7.603063 0.000000\n-5.640403 7.603063 0.000000\n0.000000 4.772660 10.752827\nPt N O\n4 24 24\ndirect\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.812520 0.650984 0.005037 N\n0.349016 0.187480 0.494963 N\n0.187480 0.349016 0.994963 N\n0.650984 0.812520 0.505037 N\n0.890034 0.348731 0.071432 N\n0.651269 0.109966 0.428568 N\n0.109966 0.651269 0.928568 N\n0.348731 0.890034 0.571432 N\n0.364592 0.873846 0.083259 N\n0.126154 0.635408 0.416741 N\n0.635408 0.126154 0.916741 N\n0.873846 0.364592 0.583259 N\n0.525261 0.001254 0.156634 N\n0.998746 0.474739 0.343366 N\n0.474739 0.998746 0.843366 N\n0.001254 0.525261 0.656634 N\n0.127287 0.072814 0.340384 N\n0.927186 0.872713 0.159616 N\n0.872713 0.927186 0.659616 N\n0.072814 0.127287 0.840384 N\n0.455561 0.431537 0.152970 N\n0.568463 0.544439 0.347030 N\n0.544439 0.568463 0.847030 N\n0.431537 0.455561 0.652970 N\n0.070551 0.128201 0.249442 O\n0.871799 0.929449 0.250558 O\n0.929449 0.871799 0.750558 O\n0.128201 0.070551 0.749442 O\n0.229714 0.953678 0.344864 O\n0.046322 0.770286 0.155136 O\n0.770286 0.046322 0.655136 O\n0.953678 0.229714 0.844864 O\n0.083614 0.135573 0.428496 O\n0.864427 0.916386 0.071504 O\n0.916386 0.864427 0.571504 O\n0.135573 0.083614 0.928496 O\n0.313576 0.453396 0.178744 O\n0.546604 0.686424 0.321256 O\n0.686424 0.546604 0.821256 O\n0.453396 0.313576 0.678744 O\n0.521435 0.542660 0.108918 O\n0.457340 0.478565 0.391082 O\n0.478565 0.457340 0.891082 O\n0.542660 0.521435 0.608918 O\n0.534734 0.298497 0.170415 O\n0.701503 0.465266 0.329585 O\n0.465266 0.701503 0.829585 O\n0.298497 0.534734 0.670415 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Pt",
"N",
"O"
],
"chemical_system": "N-O-Pt",
"density": 2.701647136005802,
"density_atomic": 0.05638349145648185,
"volume": 922.2557641740732,
"volume_molar": 10.680680824187759,
"formula_full": "Pt4 N24 O24",
"formula_reduced": "Pt(NO)6",
"formula_anonymous": "AB6C6",
"energy": -294.77453467,
"energy_per_atom": -5.668741051346154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.28653467,
"band_gap": 0.0390999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9371619,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.206000Z",
"spacegroup": 15
},
{
"id": "mp-757329",
"created_at": "2022-09-04T14:45:20.745768Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n4.898790 8.405463 0.000000\n-4.898790 8.405463 0.000000\n0.000000 0.171356 14.239100\nLi V P O\n6 6 16 58\ndirect\n0.094514 0.668394 0.057870 Li\n0.331606 0.905486 0.442130 Li\n0.668394 0.094514 0.557870 Li\n0.905486 0.331606 0.942130 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.436553 0.002474 0.239959 V\n0.563447 0.997526 0.760041 V\n0.436960 0.563040 0.750000 V\n0.563040 0.436960 0.250000 V\n0.997526 0.563447 0.260041 V\n0.002474 0.436553 0.739959 V\n0.086995 0.685718 0.841015 P\n0.223621 0.693929 0.342857 P\n0.088099 0.212438 0.339988 P\n0.328102 0.342352 0.132942 P\n0.342352 0.328102 0.632942 P\n0.212438 0.088099 0.839988 P\n0.314282 0.913005 0.658985 P\n0.693929 0.223621 0.842857 P\n0.306071 0.776379 0.157143 P\n0.685718 0.086995 0.341015 P\n0.787562 0.911901 0.160012 P\n0.657648 0.671898 0.367058 P\n0.671898 0.657648 0.867058 P\n0.911901 0.787562 0.660012 P\n0.776379 0.306071 0.657143 P\n0.913005 0.314282 0.158985 P\n0.991595 0.807256 0.576160 O\n0.089319 0.650752 0.335635 O\n0.204973 0.792164 0.074992 O\n0.260077 0.650347 0.828447 O\n0.082743 0.531317 0.822534 O\n0.179899 0.488299 0.175961 O\n0.080061 0.377815 0.329964 O\n0.979388 0.238598 0.066637 O\n0.081292 0.263835 0.833335 O\n0.340357 0.473402 0.680200 O\n0.383107 0.540244 0.331506 O\n0.189058 0.330953 0.675733 O\n0.327569 0.345227 0.028923 O\n0.345227 0.327569 0.528923 O\n0.330953 0.189058 0.175733 O\n0.540244 0.383107 0.831506 O\n0.473402 0.340357 0.180200 O\n0.263835 0.081292 0.333335 O\n0.195637 0.010538 0.743254 O\n0.238598 0.979388 0.566637 O\n0.192744 0.008405 0.923840 O\n0.377815 0.080061 0.829964 O\n0.488299 0.179899 0.675961 O\n0.349248 0.910681 0.164365 O\n0.531317 0.082743 0.322534 O\n0.650347 0.260077 0.328447 O\n0.200931 0.799069 0.250000 O\n0.207836 0.795027 0.425008 O\n0.792164 0.204973 0.574992 O\n0.349653 0.739923 0.671553 O\n0.468683 0.917257 0.677466 O\n0.650752 0.089319 0.835635 O\n0.511701 0.820101 0.324039 O\n0.622185 0.919939 0.170036 O\n0.807256 0.991595 0.076160 O\n0.761402 0.020612 0.433363 O\n0.804363 0.989462 0.256746 O\n0.736165 0.918708 0.666665 O\n0.526598 0.659643 0.819800 O\n0.459756 0.616893 0.168494 O\n0.669047 0.810942 0.824267 O\n0.672431 0.654773 0.971077 O\n0.654773 0.672431 0.471077 O\n0.810942 0.669047 0.324267 O\n0.616893 0.459756 0.668494 O\n0.659643 0.526598 0.319800 O\n0.918708 0.736165 0.166665 O\n0.989462 0.804363 0.756746 O\n0.020612 0.761402 0.933363 O\n0.919939 0.622185 0.670036 O\n0.820101 0.511701 0.824039 O\n0.917257 0.468683 0.177466 O\n0.739923 0.349653 0.171553 O\n0.795027 0.207836 0.925008 O\n0.799069 0.200931 0.750000 O\n0.910681 0.349248 0.664365 O\n0.008405 0.192744 0.423840 O\n0.010538 0.195637 0.243254 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.50764189991343,
"density_atomic": 0.07333907906403372,
"volume": 1172.635395720088,
"volume_molar": 8.211366759517059,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -656.9577390300001,
"energy_per_atom": -7.639043477093025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.91173903,
"band_gap": 1.2644000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.356000Z",
"spacegroup": 15
},
{
"id": "mp-557976",
"created_at": "2022-09-04T14:45:12.756166Z",
"structure_string": "Na4 C8 O8\n1.0\n6.905816 0.000000 0.000000\n0.000000 3.562141 0.000000\n0.000000 0.391786 10.463692\nNa C O\n4 8 8\ndirect\n0.558451 0.293960 0.849328 Na\n0.441549 0.706040 0.150672 Na\n0.941549 0.293960 0.349328 Na\n0.058451 0.706040 0.650672 Na\n0.859377 0.892755 0.999438 C\n0.483223 0.902165 0.594544 C\n0.140623 0.107245 0.000562 C\n0.359377 0.107245 0.500562 C\n0.983223 0.097835 0.905456 C\n0.516777 0.097835 0.405456 C\n0.640623 0.892755 0.499438 C\n0.016777 0.902165 0.094544 C\n0.955267 0.212632 0.791062 O\n0.044733 0.787368 0.208938 O\n0.311974 0.230783 0.005824 O\n0.544733 0.212632 0.291062 O\n0.455267 0.787368 0.708938 O\n0.811974 0.769217 0.494176 O\n0.188026 0.230783 0.505824 O\n0.688026 0.769217 0.994176 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"C",
"O"
],
"chemical_system": "C-Na-O",
"density": 2.0388248824714785,
"density_atomic": 0.07769962792900827,
"volume": 257.40148998233786,
"volume_molar": 7.750540022536843,
"formula_full": "Na4 C8 O8",
"formula_reduced": "Na(CO)2",
"formula_anonymous": "AB2C2",
"energy": -144.38288672000002,
"energy_per_atom": -7.219144336000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.88688672,
"band_gap": 2.5203,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007062,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.631000Z",
"spacegroup": 14
},
{
"id": "mp-759329",
"created_at": "2022-09-04T14:45:21.130116Z",
"structure_string": "Li2 Bi6 P12 O40\n1.0\n5.215359 -6.901158 0.000000\n5.215359 6.901158 0.000000\n0.000000 0.000000 12.949743\nLi Bi P O\n2 6 12 40\ndirect\n0.566481 0.566481 0.000000 Li\n0.433519 0.433519 0.500000 Li\n0.124285 0.124285 0.500000 Bi\n0.717929 0.282071 0.250000 Bi\n0.282071 0.717929 0.750000 Bi\n0.757501 0.242499 0.750000 Bi\n0.242499 0.757501 0.250000 Bi\n0.875715 0.875715 0.000000 Bi\n0.129571 0.391036 0.167262 P\n0.391036 0.129571 0.832738 P\n0.202358 0.300128 0.714831 P\n0.300128 0.202358 0.285169 P\n0.136411 0.717386 0.518453 P\n0.717386 0.136411 0.481547 P\n0.863589 0.282614 0.018453 P\n0.282614 0.863589 0.981547 P\n0.797642 0.699872 0.214831 P\n0.699872 0.797642 0.785169 P\n0.870429 0.608964 0.667262 P\n0.608964 0.870429 0.332738 P\n0.165706 0.224302 0.201891 O\n0.224302 0.165706 0.798109 O\n0.052983 0.347350 0.055631 O\n0.347350 0.052983 0.944369 O\n0.300874 0.288445 0.614234 O\n0.288445 0.300874 0.385766 O\n0.990098 0.574366 0.742398 O\n0.574366 0.990098 0.257602 O\n0.457052 0.266896 0.228265 O\n0.266896 0.457052 0.771735 O\n0.761242 0.975175 0.816984 O\n0.975175 0.761242 0.183016 O\n0.282039 0.526004 0.155097 O\n0.526004 0.282039 0.844903 O\n0.119753 0.682781 0.404689 O\n0.682781 0.119753 0.595311 O\n0.104578 0.814485 0.946887 O\n0.814485 0.104578 0.053113 O\n0.241823 0.628481 0.575808 O\n0.628481 0.241823 0.424192 O\n0.758177 0.371519 0.075808 O\n0.371519 0.758177 0.924192 O\n0.895422 0.185515 0.446887 O\n0.185515 0.895422 0.553113 O\n0.880247 0.317219 0.904689 O\n0.317219 0.880247 0.095311 O\n0.717961 0.473996 0.655097 O\n0.473996 0.717961 0.344903 O\n0.024825 0.238758 0.683016 O\n0.238758 0.024825 0.316984 O\n0.542948 0.733104 0.728265 O\n0.733104 0.542948 0.271735 O\n0.009902 0.425634 0.242398 O\n0.425634 0.009902 0.757602 O\n0.699126 0.711555 0.114234 O\n0.711555 0.699126 0.885766 O\n0.947017 0.652650 0.555631 O\n0.652650 0.947017 0.444369 O\n0.834294 0.775698 0.701891 O\n0.775698 0.834294 0.298109 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Li",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-Li-O-P",
"density": 4.0604782078349455,
"density_atomic": 0.06436561543317933,
"volume": 932.174727083726,
"volume_molar": 9.356145699021305,
"formula_full": "Li2 Bi6 P12 O40",
"formula_reduced": "LiBi3(P3O10)2",
"formula_anonymous": "AB3C6D20",
"energy": -435.95387049,
"energy_per_atom": -7.2658978415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -408.47387049,
"band_gap": 3.3813000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.017000Z",
"spacegroup": 20
},
{
"id": "mp-1235084",
"created_at": "2022-09-04T14:45:18.836047Z",
"structure_string": "Ba2 Li1 Tb1 Sn1 O6\n1.0\n4.243700 -0.000652 4.244689\n-4.563591 4.564259 0.318917\n-4.563591 0.318917 4.564259\nBa Li Tb Sn O\n2 1 1 1 6\ndirect\n0.711252 0.420134 0.708883 Ba\n0.239599 0.477246 0.237647 Ba\n0.872211 0.742568 0.870357 Li\n0.021529 0.041641 0.020112 Tb\n0.502334 0.003638 0.501304 Sn\n0.265534 0.020741 0.266496 O\n0.749744 0.003640 0.747374 O\n0.265534 0.532029 0.755207 O\n0.749744 0.497117 0.253896 O\n0.255863 0.004012 0.748149 O\n0.752073 0.017649 0.265576 O\n",
"nsites": 11,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Tb",
"Sn",
"O"
],
"chemical_system": "Ba-Li-O-Sn-Tb",
"density": 6.392687806172207,
"density_atomic": 0.06463019465931366,
"volume": 170.19908508684682,
"volume_molar": 9.317844069238259,
"formula_full": "Ba2 Li1 Tb1 Sn1 O6",
"formula_reduced": "Ba2LiTbSnO6",
"formula_anonymous": "ABCD2E6",
"energy": -74.61824455,
"energy_per_atom": -6.783476777272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.49624455,
"band_gap": 3.3137000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.056000Z",
"spacegroup": 160
},
{
"id": "mp-1111672",
"created_at": "2022-09-04T14:45:18.055965Z",
"structure_string": "K2 Li1 In1 Cl6\n1.0\n0.000000 5.115235 5.115235\n5.115235 0.000000 5.115235\n5.115235 5.115235 0.000000\nK Li In Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 In\n0.751796 0.248204 0.248204 Cl\n0.248204 0.248204 0.751795 Cl\n0.248204 0.751795 0.751795 Cl\n0.248204 0.751796 0.248204 Cl\n0.751796 0.248204 0.751796 Cl\n0.751796 0.751796 0.248204 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"In",
"Cl"
],
"chemical_system": "Cl-In-K-Li",
"density": 2.559935463949262,
"density_atomic": 0.03735710669581457,
"volume": 267.6866835921312,
"volume_molar": 16.120468881693963,
"formula_full": "K2 Li1 In1 Cl6",
"formula_reduced": "K2LiInCl6",
"formula_anonymous": "ABC2D6",
"energy": -37.53068653,
"energy_per_atom": -3.7530686529999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.84668653,
"band_gap": 2.865,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001739,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.926000Z",
"spacegroup": 225
},
{
"id": "mp-1009490",
"created_at": "2022-09-04T14:45:20.147462Z",
"structure_string": "O2\n1.0\n2.364873 2.362370 0.000000\n-2.364873 2.362370 0.000000\n0.000000 2.006947 4.167954\nO\n2\ndirect\n0.937265 0.937265 0.147913 O\n0.062735 0.062735 0.852087 O\n",
"nsites": 2,
"nelements": 1,
"elements": [
"O"
],
"chemical_system": "O",
"density": 1.1409697618155776,
"density_atomic": 0.042945863663209745,
"volume": 46.57025914496468,
"volume_molar": 14.022632790032727,
"formula_full": "O2",
"formula_reduced": "O",
"formula_anonymous": "A",
"energy": -9.89248683,
"energy_per_atom": -4.946243415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.89248683,
"band_gap": 1.6288,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9990628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.049000Z",
"spacegroup": 12
},
{
"id": "mp-1110728",
"created_at": "2022-09-04T14:45:20.466522Z",
"structure_string": "Rb3 Sb1 Cl6\n1.0\n0.000000 5.769503 5.769503\n5.769503 0.000000 5.769503\n5.769503 5.769503 0.000000\nRb Sb Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n0.769414 0.230586 0.230586 Cl\n0.230586 0.230586 0.769414 Cl\n0.230586 0.769414 0.769414 Cl\n0.230586 0.769414 0.230586 Cl\n0.769414 0.230586 0.769414 Cl\n0.769414 0.769414 0.230586 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"Cl"
],
"chemical_system": "Cl-Rb-Sb",
"density": 2.5544900215894146,
"density_atomic": 0.026034832853670982,
"volume": 384.1007951234061,
"volume_molar": 23.131090542610732,
"formula_full": "Rb3 Sb1 Cl6",
"formula_reduced": "Rb3SbCl6",
"formula_anonymous": "AB3C6",
"energy": -36.82578019,
"energy_per_atom": -3.682578019,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.14178019,
"band_gap": 3.3798,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.566000Z",
"spacegroup": 225
},
{
"id": "mp-1215016",
"created_at": "2022-09-04T14:45:19.436951Z",
"structure_string": "Ag40 Te16 Br8\n1.0\n7.781336 0.000000 0.000000\n0.000000 14.183921 0.000000\n0.000000 0.000000 14.239499\nAg Te Br\n40 16 8\ndirect\n0.206528 0.352200 0.700252 Ag\n0.793472 0.647800 0.299748 Ag\n0.706528 0.147800 0.799748 Ag\n0.293472 0.852200 0.200252 Ag\n0.434983 0.250000 0.571663 Ag\n0.565017 0.750000 0.428337 Ag\n0.934983 0.250000 0.928337 Ag\n0.065017 0.750000 0.071663 Ag\n0.131501 0.073192 0.921302 Ag\n0.868499 0.926808 0.078698 Ag\n0.631501 0.426808 0.578698 Ag\n0.368499 0.573192 0.421302 Ag\n0.007078 0.857527 0.894010 Ag\n0.992922 0.142473 0.105990 Ag\n0.507078 0.642473 0.605990 Ag\n0.492922 0.357527 0.394010 Ag\n0.354047 0.750000 0.879651 Ag\n0.645953 0.250000 0.120349 Ag\n0.854047 0.750000 0.620349 Ag\n0.145953 0.250000 0.379651 Ag\n0.007078 0.642473 0.894010 Ag\n0.992922 0.357527 0.105990 Ag\n0.507078 0.857527 0.605990 Ag\n0.492922 0.142473 0.394010 Ag\n0.624425 0.601071 0.921007 Ag\n0.375575 0.398929 0.078993 Ag\n0.124425 0.898929 0.578993 Ag\n0.875575 0.101071 0.421007 Ag\n0.124425 0.601071 0.578993 Ag\n0.875575 0.398929 0.421007 Ag\n0.624425 0.898929 0.921007 Ag\n0.375575 0.101071 0.078993 Ag\n0.706528 0.352200 0.799748 Ag\n0.293472 0.647800 0.200252 Ag\n0.206528 0.147800 0.700252 Ag\n0.793472 0.852200 0.299748 Ag\n0.131501 0.426808 0.921302 Ag\n0.868499 0.573192 0.078698 Ag\n0.631501 0.073192 0.578698 Ag\n0.368499 0.926808 0.421302 Ag\n0.212373 0.411528 0.508695 Te\n0.787627 0.588472 0.491305 Te\n0.712373 0.088472 0.991305 Te\n0.287627 0.911528 0.008695 Te\n0.212373 0.088472 0.508695 Te\n0.787627 0.911528 0.491305 Te\n0.712373 0.411528 0.991305 Te\n0.287627 0.588472 0.008695 Te\n0.241736 0.750000 0.688223 Te\n0.758264 0.250000 0.311777 Te\n0.741736 0.750000 0.811777 Te\n0.258264 0.250000 0.188223 Te\n0.781553 0.250000 0.636024 Te\n0.218447 0.750000 0.363976 Te\n0.281553 0.250000 0.863976 Te\n0.718447 0.750000 0.136024 Te\n0.479624 0.499229 0.748791 Br\n0.520376 0.500771 0.251209 Br\n0.979624 0.000771 0.751209 Br\n0.020376 0.999229 0.248791 Br\n0.479624 0.000771 0.748791 Br\n0.520376 0.999229 0.251209 Br\n0.979624 0.499229 0.751209 Br\n0.020376 0.500771 0.248791 Br\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ag",
"Te",
"Br"
],
"chemical_system": "Ag-Br-Te",
"density": 7.391394824093044,
"density_atomic": 0.040722533775188745,
"volume": 1571.611441304609,
"volume_molar": 14.788227061816926,
"formula_full": "Ag40 Te16 Br8",
"formula_reduced": "Ag5Te2Br",
"formula_anonymous": "AB2C5",
"energy": -196.9948452,
"energy_per_atom": -3.07804445625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.9708452,
"band_gap": 0.2078999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.889000Z",
"spacegroup": 62
},
{
"id": "mp-1035582",
"created_at": "2022-09-04T14:45:17.257384Z",
"structure_string": "K1 Mg14 B1 O16\n1.0\n8.500661 -0.000000 0.000000\n-0.000000 8.500661 0.000000\n-0.000000 -0.000000 4.418948\nK Mg B O\n1 14 1 16\ndirect\n-0.000000 -0.000000 -0.000000 K\n-0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.250129 0.500000 Mg\n-0.000000 0.749871 0.500000 Mg\n0.500000 0.259049 0.500000 Mg\n0.500000 0.740951 0.500000 Mg\n0.250129 -0.000000 0.500000 Mg\n0.259049 0.500000 0.500000 Mg\n0.749871 -0.000000 0.500000 Mg\n0.740951 0.500000 0.500000 Mg\n0.252476 0.252476 -0.000000 Mg\n0.252476 0.747524 -0.000000 Mg\n0.747524 0.252476 0.000000 Mg\n0.747524 0.747524 0.000000 Mg\n0.500000 0.500000 -0.000000 B\n0.278319 -0.000000 -0.000000 O\n0.296216 0.500000 -0.000000 O\n0.721681 -0.000000 0.000000 O\n0.703784 0.500000 0.000000 O\n0.251582 0.251582 0.500000 O\n0.251582 0.748418 0.500000 O\n0.748418 0.251582 0.500000 O\n0.748418 0.748418 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.278319 0.000000 O\n-0.000000 0.721681 0.000000 O\n0.500000 0.296216 -0.000000 O\n0.500000 0.703784 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"K",
"Mg",
"B",
"O"
],
"chemical_system": "B-K-Mg-O",
"density": 3.360248542705014,
"density_atomic": 0.1002133759957983,
"volume": 319.3186506494071,
"volume_molar": 6.009318317199985,
"formula_full": "K1 Mg14 B1 O16",
"formula_reduced": "KMg14BO16",
"formula_anonymous": "ABC14D16",
"energy": -196.04325033,
"energy_per_atom": -6.1263515728125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.05125033,
"band_gap": 4.8227,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.137000Z",
"spacegroup": 123
},
{
"id": "mp-558564",
"created_at": "2022-09-04T14:45:18.783239Z",
"structure_string": "Si12 O24\n1.0\n11.215496 6.537285 0.000000\n-11.215496 6.537285 0.000000\n0.000000 1.274346 4.813970\nSi O\n12 24\ndirect\n0.639283 0.506726 0.690271 Si\n0.874738 0.516902 0.744082 Si\n0.483098 0.125262 0.255918 Si\n0.864681 0.368226 0.296312 Si\n0.360717 0.493274 0.309729 Si\n0.368226 0.864681 0.296312 Si\n0.631774 0.135319 0.703688 Si\n0.516902 0.874738 0.744082 Si\n0.493274 0.360717 0.309729 Si\n0.135319 0.631774 0.703688 Si\n0.125262 0.483098 0.255918 Si\n0.506726 0.639283 0.690271 Si\n0.112670 0.522716 0.547791 O\n0.829102 0.401077 0.005253 O\n0.436493 0.220328 0.281189 O\n0.477284 0.887330 0.452209 O\n0.239032 0.760968 0.500000 O\n0.993600 0.370702 0.234273 O\n0.370702 0.993600 0.234273 O\n0.779672 0.563507 0.718811 O\n0.559445 0.440555 0.000000 O\n0.596096 0.403904 0.500000 O\n0.385934 0.385934 0.432161 O\n0.440555 0.559445 0.000000 O\n0.170898 0.598923 0.994747 O\n0.522716 0.112670 0.547791 O\n0.401077 0.829102 0.005253 O\n0.006400 0.629298 0.765727 O\n0.220328 0.436493 0.281189 O\n0.563507 0.779672 0.718811 O\n0.403904 0.596096 0.500000 O\n0.614066 0.614066 0.567839 O\n0.887330 0.477284 0.452209 O\n0.760968 0.239032 0.500000 O\n0.629298 0.006400 0.765727 O\n0.598923 0.170898 0.994747 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.69606335340468,
"density_atomic": 0.05099800907530083,
"volume": 705.909910068144,
"volume_molar": 11.808580117525844,
"formula_full": "Si12 O24",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -299.18048826,
"energy_per_atom": -8.310569118333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.69248826,
"band_gap": 5.6031,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.21e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.661000Z",
"spacegroup": 12
}
]
}