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=5",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=3",
"results": [
{
"id": "mp-752669",
"created_at": "2022-09-04T14:45:07.593112Z",
"structure_string": "Ce2 Hf2 O8\n1.0\n5.518854 3.577571 0.000000\n-5.518854 3.577571 0.000000\n0.000000 3.426573 3.966415\nCe Hf O\n2 2 8\ndirect\n0.864054 0.135946 0.250000 Ce\n0.135946 0.864054 0.750000 Ce\n0.596381 0.403619 0.750000 Hf\n0.403619 0.596381 0.250000 Hf\n0.884778 0.450838 0.836591 O\n0.549162 0.115222 0.663409 O\n0.283261 0.233304 0.233293 O\n0.766696 0.716739 0.266707 O\n0.233304 0.283261 0.733293 O\n0.716739 0.766696 0.766707 O\n0.450838 0.884778 0.336591 O\n0.115222 0.549162 0.163409 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ce",
"Hf",
"O"
],
"chemical_system": "Ce-Hf-O",
"density": 8.112651706736012,
"density_atomic": 0.07661537507493699,
"volume": 156.6265255278445,
"volume_molar": 7.860224862320108,
"formula_full": "Ce2 Hf2 O8",
"formula_reduced": "CeHfO4",
"formula_anonymous": "ABC4",
"energy": -118.38521265999998,
"energy_per_atom": -9.865434388333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.88921266,
"band_gap": 1.6628999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.870000Z",
"spacegroup": 15
},
{
"id": "mp-1213002",
"created_at": "2022-09-04T14:45:07.234808Z",
"structure_string": "Eu4 Ho8 O16\n1.0\n3.401324 0.000000 0.000000\n0.000000 10.019449 0.000000\n0.000000 0.000000 11.913304\nEu Ho O\n4 8 16\ndirect\n0.250000 0.748990 0.148926 Eu\n0.750000 0.251010 0.851074 Eu\n0.750000 0.751010 0.648926 Eu\n0.250000 0.248990 0.351074 Eu\n0.250000 0.575913 0.888935 Ho\n0.750000 0.424087 0.111065 Ho\n0.750000 0.924087 0.388935 Ho\n0.250000 0.075913 0.611065 Ho\n0.250000 0.078678 0.111934 Ho\n0.750000 0.921322 0.888066 Ho\n0.750000 0.421322 0.611934 Ho\n0.250000 0.578678 0.388066 Ho\n0.250000 0.787705 0.824057 O\n0.750000 0.212295 0.175943 O\n0.750000 0.712295 0.324057 O\n0.250000 0.287705 0.675943 O\n0.250000 0.985863 0.283323 O\n0.750000 0.014137 0.716677 O\n0.750000 0.514137 0.783323 O\n0.250000 0.485863 0.216677 O\n0.250000 0.575881 0.578058 O\n0.750000 0.424119 0.421942 O\n0.750000 0.924119 0.078058 O\n0.250000 0.075881 0.921942 O\n0.250000 0.872789 0.519905 O\n0.750000 0.127211 0.480095 O\n0.750000 0.627211 0.019905 O\n0.250000 0.372789 0.980095 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Eu",
"Ho",
"O"
],
"chemical_system": "Eu-Ho-O",
"density": 8.929687269969056,
"density_atomic": 0.06896582959093475,
"volume": 405.9981612064951,
"volume_molar": 8.732064553881019,
"formula_full": "Eu4 Ho8 O16",
"formula_reduced": "EuHo2O4",
"formula_anonymous": "AB2C4",
"energy": -261.8504643,
"energy_per_atom": -9.351802296428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.8584643,
"band_gap": 0.4124000000000007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.757000Z",
"spacegroup": 62
},
{
"id": "mp-761010",
"created_at": "2022-09-04T14:45:06.976871Z",
"structure_string": "Ti4 P8 O28\n1.0\n5.203053 0.000000 0.000000\n0.000000 8.806129 0.000000\n0.000000 5.908577 11.881297\nTi P O\n4 8 28\ndirect\n0.259959 0.726659 0.536928 Ti\n0.759959 0.273341 0.963072 Ti\n0.240041 0.726659 0.036928 Ti\n0.740041 0.273341 0.463072 Ti\n0.744123 0.841569 0.639773 P\n0.272221 0.315042 0.113483 P\n0.244123 0.158431 0.860227 P\n0.227779 0.315042 0.613483 P\n0.772221 0.684958 0.386517 P\n0.755877 0.841569 0.139773 P\n0.727779 0.684958 0.886517 P\n0.255877 0.158431 0.360227 P\n0.481540 0.760669 0.643425 O\n0.963709 0.740935 0.621543 O\n0.766818 0.518546 0.877682 O\n0.545431 0.298120 0.078806 O\n0.220849 0.164570 0.238003 O\n0.072603 0.284258 0.041152 O\n0.244482 0.971816 0.442734 O\n0.266818 0.481454 0.622318 O\n0.463709 0.259065 0.878457 O\n0.981540 0.239331 0.856575 O\n0.744482 0.028184 0.057266 O\n0.954569 0.298120 0.578806 O\n0.572603 0.715742 0.458848 O\n0.720849 0.835430 0.261997 O\n0.279151 0.164570 0.738003 O\n0.427397 0.284258 0.541152 O\n0.045431 0.701880 0.421194 O\n0.255518 0.971816 0.942734 O\n0.018460 0.760669 0.143425 O\n0.536291 0.740935 0.121543 O\n0.733182 0.518546 0.377682 O\n0.755518 0.028184 0.557266 O\n0.927397 0.715742 0.958848 O\n0.779151 0.835430 0.761997 O\n0.454569 0.701880 0.921194 O\n0.233182 0.481454 0.122318 O\n0.036291 0.259065 0.378457 O\n0.518460 0.239331 0.356575 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Ti",
"density": 2.70634837157889,
"density_atomic": 0.0734772419559565,
"volume": 544.3862471590412,
"volume_molar": 8.195926520499741,
"formula_full": "Ti4 P8 O28",
"formula_reduced": "TiP2O7",
"formula_anonymous": "AB2C7",
"energy": -331.89392139,
"energy_per_atom": -8.29734803475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.65792139,
"band_gap": 2.4299,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.537000Z",
"spacegroup": 14
},
{
"id": "mp-31418",
"created_at": "2022-09-04T14:45:07.253967Z",
"structure_string": "La2 Sb6 O18\n1.0\n3.318932 -4.495605 0.000000\n3.318932 4.495605 0.000000\n0.000000 0.000000 11.912551\nLa Sb O\n2 6 18\ndirect\n0.754626 0.245374 0.750000 La\n0.245374 0.754626 0.250000 La\n0.121637 0.878363 0.908300 Sb\n0.878363 0.121637 0.408300 Sb\n0.878363 0.121637 0.091700 Sb\n0.121637 0.878363 0.591700 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.943357 0.056643 0.250000 O\n0.056643 0.943357 0.750000 O\n0.104063 0.895937 0.074735 O\n0.895937 0.104063 0.574735 O\n0.895937 0.104063 0.925265 O\n0.104063 0.895937 0.425265 O\n0.336516 0.663484 0.883261 O\n0.663484 0.336516 0.383261 O\n0.417957 0.192363 0.599897 O\n0.582043 0.807637 0.099897 O\n0.192363 0.417957 0.400103 O\n0.807637 0.582043 0.900103 O\n0.582043 0.807637 0.400103 O\n0.417957 0.192363 0.900103 O\n0.807637 0.582043 0.599897 O\n0.192363 0.417957 0.099897 O\n0.336516 0.663484 0.616739 O\n0.663484 0.336516 0.116739 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"La",
"Sb",
"O"
],
"chemical_system": "La-O-Sb",
"density": 6.055548654097669,
"density_atomic": 0.07313951554016336,
"volume": 355.4849906781585,
"volume_molar": 8.233771738196763,
"formula_full": "La2 Sb6 O18",
"formula_reduced": "La(SbO3)3",
"formula_anonymous": "AB3C9",
"energy": -183.80365949,
"energy_per_atom": -7.069371518846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.43765949,
"band_gap": 1.2141000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002975,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.998000Z",
"spacegroup": 63
},
{
"id": "mp-1029835",
"created_at": "2022-09-04T14:45:07.265473Z",
"structure_string": "Rb16 Mn16 N32\n1.0\n5.704567 0.000000 0.000000\n0.000000 11.411679 0.000000\n0.000000 0.000000 16.090589\nRb Mn N\n16 16 32\ndirect\n0.249945 0.000055 0.437507 Rb\n0.749945 0.499945 0.562493 Rb\n0.750055 0.500055 0.062493 Rb\n0.250055 0.999945 0.937507 Rb\n0.750055 0.999945 0.562493 Rb\n0.250055 0.500055 0.437507 Rb\n0.249945 0.499945 0.937507 Rb\n0.749945 0.000055 0.062493 Rb\n0.255129 0.250066 0.312506 Rb\n0.755129 0.249934 0.687494 Rb\n0.744871 0.750066 0.187494 Rb\n0.244871 0.749934 0.812506 Rb\n0.744871 0.749934 0.687494 Rb\n0.244871 0.750066 0.312506 Rb\n0.255129 0.249934 0.812506 Rb\n0.755129 0.250066 0.187494 Rb\n0.750059 0.999993 0.312537 Mn\n0.250059 0.500007 0.687463 Mn\n0.249941 0.499993 0.187463 Mn\n0.749941 0.000007 0.812537 Mn\n0.249941 0.000007 0.687463 Mn\n0.749941 0.499993 0.312537 Mn\n0.750059 0.500007 0.812537 Mn\n0.250059 0.999993 0.187463 Mn\n0.753294 0.249999 0.437508 Mn\n0.253294 0.250001 0.562492 Mn\n0.246706 0.749999 0.062492 Mn\n0.746706 0.750001 0.937508 Mn\n0.246706 0.750001 0.562492 Mn\n0.746706 0.749999 0.437508 Mn\n0.753294 0.250001 0.937508 Mn\n0.253294 0.249999 0.062492 Mn\n0.005442 0.250044 0.498943 N\n0.505442 0.249956 0.501057 N\n0.994558 0.750044 0.001057 N\n0.494558 0.749956 0.998943 N\n0.994558 0.749956 0.501057 N\n0.494558 0.750044 0.498943 N\n0.005442 0.249956 0.998943 N\n0.505442 0.250044 0.001057 N\n0.750635 0.375016 0.375060 N\n0.250635 0.124984 0.624940 N\n0.249365 0.875016 0.124940 N\n0.749365 0.624984 0.875060 N\n0.249365 0.624984 0.624940 N\n0.749365 0.875016 0.375060 N\n0.750635 0.124984 0.875060 N\n0.250635 0.375016 0.124940 N\n0.750897 0.124995 0.375036 N\n0.250897 0.375005 0.624964 N\n0.249103 0.624995 0.124964 N\n0.749103 0.875005 0.875036 N\n0.249103 0.875005 0.624964 N\n0.749103 0.624995 0.375036 N\n0.750897 0.375005 0.875036 N\n0.250897 0.124995 0.124964 N\n0.500084 0.499963 0.249932 N\n0.000084 0.000037 0.750068 N\n0.499916 0.999963 0.250068 N\n0.999916 0.500037 0.749932 N\n0.499916 0.500037 0.750068 N\n0.999916 0.999963 0.249932 N\n0.500084 0.000037 0.749932 N\n0.000084 0.499963 0.250068 N\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"N"
],
"chemical_system": "Mn-N-Rb",
"density": 4.271856173623708,
"density_atomic": 0.061099238849876635,
"volume": 1047.4762240042082,
"volume_molar": 9.856326974541615,
"formula_full": "Rb16 Mn16 N32",
"formula_reduced": "RbMnN2",
"formula_anonymous": "ABC2",
"energy": -458.05486817,
"energy_per_atom": -7.15710731515625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -446.50286817,
"band_gap": 1.5382000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.5894416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.320000Z",
"spacegroup": 227
},
{
"id": "mp-758668",
"created_at": "2022-09-04T14:45:07.237073Z",
"structure_string": "Li4 Mn10 O24\n1.0\n4.118953 4.120265 0.000000\n-4.118953 4.120265 0.000000\n0.000000 4.103030 12.392774\nLi Mn O\n4 10 24\ndirect\n0.659623 0.920972 0.670189 Li\n0.920972 0.659623 0.170189 Li\n0.999776 0.253432 0.996495 Li\n0.253432 0.999776 0.496495 Li\n0.465316 0.456026 0.580460 Mn\n0.791745 0.791820 0.416121 Mn\n0.121404 0.126741 0.252890 Mn\n0.956737 0.456109 0.580762 Mn\n0.791820 0.791745 0.916121 Mn\n0.456026 0.465316 0.080460 Mn\n0.456109 0.956737 0.080762 Mn\n0.127132 0.624243 0.752495 Mn\n0.126741 0.121404 0.752890 Mn\n0.624243 0.127132 0.252495 Mn\n0.335053 0.879452 0.741621 O\n0.348271 0.378726 0.742020 O\n0.879452 0.335053 0.241621 O\n0.870634 0.892814 0.258934 O\n0.712577 0.690848 0.574853 O\n0.704063 0.246226 0.591454 O\n0.557128 0.551192 0.931671 O\n0.557383 0.016555 0.930769 O\n0.036714 0.022347 0.402064 O\n0.016555 0.557383 0.430769 O\n0.232361 0.205786 0.088933 O\n0.892814 0.870634 0.758934 O\n0.914141 0.381265 0.737642 O\n0.246226 0.704063 0.091454 O\n0.022606 0.562471 0.902444 O\n0.022347 0.036714 0.902064 O\n0.378726 0.348271 0.242020 O\n0.381265 0.914141 0.237642 O\n0.203838 0.675286 0.592413 O\n0.205786 0.232361 0.588933 O\n0.675286 0.203838 0.092413 O\n0.690848 0.712577 0.074853 O\n0.562471 0.022606 0.402444 O\n0.551192 0.557128 0.431671 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.7942045656410466,
"density_atomic": 0.09033854378270739,
"volume": 420.6399440243574,
"volume_molar": 6.666191979455792,
"formula_full": "Li4 Mn10 O24",
"formula_reduced": "Li2Mn5O12",
"formula_anonymous": "A2B5C12",
"energy": -285.01719951,
"energy_per_atom": -7.500452618684211,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.84919951,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 26.0002634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.419000Z",
"spacegroup": 9
},
{
"id": "mp-573465",
"created_at": "2022-09-04T14:45:06.995350Z",
"structure_string": "Ag40 Te16 Cl8\n1.0\n7.797811 0.000000 0.000000\n0.000000 14.016486 0.000000\n0.000000 0.000000 14.100852\nAg Te Cl\n40 16 8\ndirect\n0.871240 0.928581 0.921224 Ag\n0.008976 0.641518 0.107938 Ag\n0.128760 0.071419 0.078776 Ag\n0.491024 0.358482 0.607938 Ag\n0.624502 0.899583 0.079614 Ag\n0.628760 0.428581 0.421224 Ag\n0.124502 0.600417 0.420386 Ag\n0.875498 0.399583 0.579614 Ag\n0.628760 0.071419 0.421224 Ag\n0.375498 0.100417 0.920386 Ag\n0.371240 0.928581 0.578776 Ag\n0.565030 0.750000 0.573418 Ag\n0.508976 0.641518 0.392062 Ag\n0.707265 0.353675 0.203309 Ag\n0.065030 0.750000 0.926582 Ag\n0.292735 0.853675 0.796691 Ag\n0.434970 0.250000 0.426582 Ag\n0.934970 0.250000 0.073418 Ag\n0.142638 0.250000 0.619503 Ag\n0.871240 0.571419 0.921224 Ag\n0.642638 0.250000 0.880497 Ag\n0.792735 0.853675 0.703309 Ag\n0.624502 0.600417 0.079614 Ag\n0.008976 0.858482 0.107938 Ag\n0.128760 0.428581 0.078776 Ag\n0.357362 0.750000 0.119503 Ag\n0.292735 0.646325 0.796691 Ag\n0.375498 0.399583 0.920386 Ag\n0.207265 0.146325 0.296691 Ag\n0.857362 0.750000 0.380497 Ag\n0.991024 0.358482 0.892062 Ag\n0.707265 0.146325 0.203309 Ag\n0.491024 0.141518 0.607938 Ag\n0.371240 0.571419 0.578776 Ag\n0.508976 0.858482 0.392062 Ag\n0.124502 0.899583 0.420386 Ag\n0.792735 0.646325 0.703309 Ag\n0.875498 0.100417 0.579614 Ag\n0.991024 0.141518 0.892062 Ag\n0.207265 0.353675 0.296691 Ag\n0.754545 0.250000 0.689787 Te\n0.211503 0.410577 0.490651 Te\n0.285370 0.250000 0.132420 Te\n0.788497 0.910577 0.509349 Te\n0.785370 0.250000 0.367580 Te\n0.254545 0.250000 0.810213 Te\n0.711503 0.089423 0.009349 Te\n0.214630 0.750000 0.632420 Te\n0.288497 0.589423 0.990651 Te\n0.288497 0.910577 0.990651 Te\n0.711503 0.410577 0.009349 Te\n0.714630 0.750000 0.867580 Te\n0.211503 0.089423 0.490651 Te\n0.745455 0.750000 0.189787 Te\n0.245455 0.750000 0.310213 Te\n0.788497 0.589423 0.509349 Te\n0.511224 0.503239 0.745310 Cl\n0.988776 0.496761 0.245310 Cl\n0.988776 0.003239 0.245310 Cl\n0.011224 0.996761 0.754690 Cl\n0.011224 0.503239 0.754690 Cl\n0.488776 0.496761 0.254690 Cl\n0.488776 0.003239 0.254690 Cl\n0.511224 0.996761 0.745310 Cl\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ag",
"Te",
"Cl"
],
"chemical_system": "Ag-Cl-Te",
"density": 7.154130051143713,
"density_atomic": 0.041526255079648355,
"volume": 1541.1936346594814,
"volume_molar": 14.50200782239908,
"formula_full": "Ag40 Te16 Cl8",
"formula_reduced": "Ag5Te2Cl",
"formula_anonymous": "AB2C5",
"energy": -201.39025586,
"energy_per_atom": -3.1467227478125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.72625586,
"band_gap": 0.1984999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006406,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.893000Z",
"spacegroup": 62
},
{
"id": "mp-640883",
"created_at": "2022-09-04T14:45:07.357844Z",
"structure_string": "V8 Bi8 Pb16 O48\n1.0\n5.824733 0.000000 0.000000\n0.000000 7.909258 0.000000\n0.000000 5.438418 29.866901\nV Bi Pb O\n8 8 16 48\ndirect\n0.279113 0.309597 0.192844 V\n0.220887 0.309597 0.692844 V\n0.268215 0.372270 0.951655 V\n0.731785 0.627730 0.048345 V\n0.720887 0.690403 0.807156 V\n0.768215 0.627730 0.548345 V\n0.779113 0.690403 0.307156 V\n0.231785 0.372270 0.451655 V\n0.753517 0.068079 0.649417 Bi\n0.755334 0.139916 0.891308 Bi\n0.246483 0.931921 0.350583 Bi\n0.744666 0.139916 0.391308 Bi\n0.255334 0.860084 0.608692 Bi\n0.244666 0.860084 0.108692 Bi\n0.253517 0.931921 0.850583 Bi\n0.746483 0.068079 0.149417 Bi\n0.784438 0.583201 0.175763 Pb\n0.279530 0.338123 0.578904 Pb\n0.715562 0.583201 0.675763 Pb\n0.747531 0.146936 0.026055 Pb\n0.215562 0.416799 0.824237 Pb\n0.721350 0.193205 0.770779 Pb\n0.278650 0.806795 0.229221 Pb\n0.720470 0.661877 0.421096 Pb\n0.779530 0.661877 0.921096 Pb\n0.220470 0.338123 0.078904 Pb\n0.752469 0.146936 0.526055 Pb\n0.284438 0.416799 0.324237 Pb\n0.221350 0.806795 0.729221 Pb\n0.778650 0.193205 0.270779 Pb\n0.252469 0.853064 0.973945 Pb\n0.247531 0.853064 0.473945 Pb\n0.849271 0.749147 0.999266 O\n0.979372 0.910015 0.407476 O\n0.440925 0.670630 0.048387 O\n0.470309 0.855780 0.670599 O\n0.150001 0.107811 0.724592 O\n0.269290 0.460701 0.726258 O\n0.559075 0.329370 0.951613 O\n0.772230 0.405780 0.050168 O\n0.529691 0.144220 0.329401 O\n0.970309 0.144220 0.829401 O\n0.020628 0.089985 0.592524 O\n0.730710 0.539299 0.273742 O\n0.861074 0.684510 0.095838 O\n0.462759 0.300501 0.658309 O\n0.962759 0.699499 0.841691 O\n0.349999 0.107811 0.224592 O\n0.361074 0.315490 0.404162 O\n0.013296 0.183189 0.333953 O\n0.940925 0.329370 0.451613 O\n0.230710 0.460701 0.226258 O\n0.272230 0.594220 0.449832 O\n0.769290 0.539299 0.773742 O\n0.650729 0.749147 0.499266 O\n0.480873 0.922198 0.408957 O\n0.138926 0.315490 0.904162 O\n0.849999 0.892189 0.275408 O\n0.519127 0.077802 0.591043 O\n0.537241 0.699499 0.341691 O\n0.727770 0.405780 0.550168 O\n0.503612 0.372011 0.155143 O\n0.986704 0.816811 0.666047 O\n0.980873 0.077802 0.091043 O\n0.479372 0.089985 0.092524 O\n0.513296 0.816811 0.166047 O\n0.349271 0.250853 0.500734 O\n0.150729 0.250853 0.000734 O\n0.227770 0.594220 0.949832 O\n0.638926 0.684510 0.595838 O\n0.996388 0.372011 0.655143 O\n0.520628 0.910015 0.907476 O\n0.037241 0.300501 0.158309 O\n0.496388 0.627989 0.844857 O\n0.059075 0.670630 0.548387 O\n0.029691 0.855780 0.170599 O\n0.650001 0.892189 0.775408 O\n0.019127 0.922198 0.908957 O\n0.486704 0.183189 0.833953 O\n0.003612 0.627989 0.344857 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"V",
"Bi",
"Pb",
"O"
],
"chemical_system": "Bi-O-Pb-V",
"density": 7.437164238704811,
"density_atomic": 0.058141744673852705,
"volume": 1375.9477024427392,
"volume_molar": 10.357688428135965,
"formula_full": "V8 Bi8 Pb16 O48",
"formula_reduced": "VBi(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -553.99700053,
"energy_per_atom": -6.9249625066250005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -507.42100053,
"band_gap": 2.5354,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0141976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.694000Z",
"spacegroup": 14
},
{
"id": "mp-1033748",
"created_at": "2022-09-04T14:45:07.127338Z",
"structure_string": "Mg14 Cd1 C1 O16\n1.0\n8.613760 0.000000 0.000000\n0.000000 8.569759 -0.000000\n0.000000 0.000000 4.285783\nMg Cd C O\n14 1 1 16\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.258644 0.500000 Mg\n0.000000 0.741356 0.500000 Mg\n0.500000 0.251062 0.500000 Mg\n0.500000 0.748938 0.500000 Mg\n0.254741 0.000000 0.500000 Mg\n0.246747 0.500000 0.500000 Mg\n0.745259 0.000000 0.500000 Mg\n0.753253 0.500000 0.500000 Mg\n0.250290 0.254608 0.000000 Mg\n0.250290 0.745392 -0.000000 Mg\n0.749710 0.254608 0.000000 Mg\n0.749710 0.745392 0.000000 Mg\n0.000000 0.000000 -0.000000 Cd\n0.000000 0.500000 -0.000000 C\n0.265007 0.000000 0.000000 O\n0.254285 0.500000 -0.000000 O\n0.734993 0.000000 -0.000000 O\n0.745715 0.500000 0.000000 O\n0.248171 0.250189 0.500000 O\n0.248171 0.749811 0.500000 O\n0.751829 0.250189 0.500000 O\n0.751829 0.749811 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.266785 0.000000 O\n0.000000 0.733215 -0.000000 O\n0.500000 0.252993 0.000000 O\n0.500000 0.747007 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Cd",
"C",
"O"
],
"chemical_system": "C-Cd-Mg-O",
"density": 3.7826945966630237,
"density_atomic": 0.10114826194159521,
"volume": 316.3672749856776,
"volume_molar": 5.953775818191805,
"formula_full": "Mg14 Cd1 C1 O16",
"formula_reduced": "Mg14CdCO16",
"formula_anonymous": "ABC14D16",
"energy": -194.87765824,
"energy_per_atom": -6.08992682,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.88565824,
"band_gap": 4.2742,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.644000Z",
"spacegroup": 47
},
{
"id": "mp-1986",
"created_at": "2022-09-04T14:45:07.425197Z",
"structure_string": "Zn1 O1\n1.0\n0.000000 2.315226 2.315226\n2.315226 0.000000 2.315226\n2.315226 2.315226 0.000000\nZn O\n1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.750000 0.750000 O\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Zn",
"O"
],
"chemical_system": "O-Zn",
"density": 5.446382620285314,
"density_atomic": 0.08057862034755721,
"volume": 24.820479568568725,
"volume_molar": 7.473621084631247,
"formula_full": "Zn1 O1",
"formula_reduced": "ZnO",
"formula_anonymous": "AB",
"energy": -9.77525412,
"energy_per_atom": -4.88762706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.08825412,
"band_gap": 0.6308999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.873000Z",
"spacegroup": 216
},
{
"id": "mp-1210937",
"created_at": "2022-09-04T14:45:07.015859Z",
"structure_string": "Mg2 Cr2 H6 C4 O12\n1.0\n6.856362 -0.474326 1.698639\n1.676831 6.602150 1.010785\n0.205638 -0.011941 7.992342\nMg Cr H C O\n2 2 6 4 12\ndirect\n0.435034 0.330418 0.333159 Mg\n0.564966 0.669582 0.666841 Mg\n0.125922 0.639521 0.003405 Cr\n0.874078 0.360479 0.996595 Cr\n0.141095 0.690940 0.412957 H\n0.858905 0.309060 0.587043 H\n0.723650 0.069132 0.345242 H\n0.276350 0.930868 0.654758 H\n0.270219 0.800882 0.997618 H\n0.729781 0.199118 0.002382 H\n0.279442 0.396652 0.722842 C\n0.720558 0.603348 0.277158 C\n0.183572 0.247412 0.209977 C\n0.816428 0.752588 0.790023 C\n0.121651 0.328154 0.803056 O\n0.878349 0.671846 0.196944 O\n0.245082 0.426705 0.167721 O\n0.754918 0.573295 0.832279 O\n0.391291 0.336908 0.581238 O\n0.608709 0.663092 0.418762 O\n0.039128 0.211140 0.158956 O\n0.960872 0.788860 0.841044 O\n0.280632 0.123533 0.306166 O\n0.719368 0.876467 0.693834 O\n0.667503 0.463188 0.208683 O\n0.332497 0.536812 0.791317 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Mg",
"Cr",
"H",
"C",
"O"
],
"chemical_system": "C-Cr-H-Mg-O",
"density": 1.8098809670082467,
"density_atomic": 0.07107942206124063,
"volume": 365.7880051078484,
"volume_molar": 8.472410981073317,
"formula_full": "Mg2 Cr2 H6 C4 O12",
"formula_reduced": "MgCrH3(CO3)2",
"formula_anonymous": "ABC2D3E6",
"energy": -169.93595769,
"energy_per_atom": -6.535998372692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.61995769,
"band_gap": 2.0763,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0000202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.922000Z",
"spacegroup": 2
},
{
"id": "mp-698317",
"created_at": "2022-09-04T14:45:07.870991Z",
"structure_string": "Nd8 H32 C24 O64\n1.0\n8.874889 0.000000 0.000000\n0.000000 9.406464 0.000000\n0.000000 0.000000 17.104822\nNd H C O\n8 32 24 64\ndirect\n0.369450 0.242045 0.856480 Nd\n0.130550 0.757955 0.356480 Nd\n0.869450 0.257955 0.143520 Nd\n0.630550 0.742045 0.643520 Nd\n0.124084 0.240118 0.637857 Nd\n0.375916 0.759882 0.137857 Nd\n0.624084 0.259882 0.362143 Nd\n0.875916 0.740118 0.862143 Nd\n0.364175 0.409777 0.013246 H\n0.135825 0.590223 0.513246 H\n0.864175 0.090223 0.986754 H\n0.635825 0.909777 0.486754 H\n0.692135 0.321536 0.787149 H\n0.807865 0.678464 0.287149 H\n0.192135 0.178464 0.212851 H\n0.307865 0.821536 0.712851 H\n0.415891 0.059145 0.604949 H\n0.084109 0.940855 0.104949 H\n0.915891 0.440855 0.395051 H\n0.584109 0.559145 0.895051 H\n0.436390 0.198192 0.555171 H\n0.063610 0.801808 0.055171 H\n0.936390 0.301808 0.444829 H\n0.563610 0.698192 0.944829 H\n0.142091 0.099773 0.471767 H\n0.357909 0.900227 0.971767 H\n0.642091 0.400227 0.528233 H\n0.857909 0.599773 0.028233 H\n0.180770 0.258271 0.457893 H\n0.319230 0.741729 0.957893 H\n0.680770 0.241729 0.542107 H\n0.819230 0.758271 0.042107 H\n0.723689 0.330267 0.876477 H\n0.776311 0.669733 0.376477 H\n0.223689 0.169733 0.123523 H\n0.276311 0.830267 0.623523 H\n0.477664 0.278971 0.030155 H\n0.022336 0.721029 0.530155 H\n0.977664 0.221029 0.969845 H\n0.522336 0.778971 0.469845 H\n0.638369 0.004838 0.896583 C\n0.861631 0.995162 0.396583 C\n0.138369 0.495162 0.103417 C\n0.361631 0.504838 0.603417 C\n0.591672 0.962255 0.811675 C\n0.908328 0.037745 0.311675 C\n0.091672 0.537745 0.188325 C\n0.408328 0.462255 0.688325 C\n0.135552 0.982711 0.891916 C\n0.364448 0.017289 0.391916 C\n0.635552 0.517289 0.108084 C\n0.864448 0.482711 0.608084 C\n0.087734 0.017936 0.806446 C\n0.412266 0.982064 0.306446 C\n0.587734 0.482064 0.193554 C\n0.912266 0.517936 0.693554 C\n0.055487 0.436204 0.886284 C\n0.444513 0.563796 0.386284 C\n0.555487 0.063796 0.113716 C\n0.944513 0.936204 0.613716 C\n0.182048 0.543261 0.863276 C\n0.317952 0.456739 0.363276 C\n0.682048 0.956739 0.136724 C\n0.817952 0.043261 0.636724 C\n0.562000 0.101440 0.928456 O\n0.938000 0.898560 0.428456 O\n0.062000 0.398560 0.071544 O\n0.438000 0.601440 0.571544 O\n0.490577 0.036985 0.780624 O\n0.009423 0.963015 0.280624 O\n0.990577 0.463015 0.219376 O\n0.509423 0.536985 0.719376 O\n0.255360 0.039590 0.918425 O\n0.244640 0.960410 0.418425 O\n0.755360 0.460410 0.081575 O\n0.744640 0.539590 0.581575 O\n0.158806 0.118745 0.771782 O\n0.341194 0.881255 0.271782 O\n0.658806 0.381255 0.228218 O\n0.841194 0.618745 0.728218 O\n0.096944 0.308567 0.897759 O\n0.403056 0.691433 0.397759 O\n0.596944 0.191433 0.102241 O\n0.903056 0.808567 0.602241 O\n0.316508 0.498716 0.866708 O\n0.183492 0.501284 0.366708 O\n0.816508 0.001284 0.133292 O\n0.683492 0.998716 0.633292 O\n0.415640 0.327479 0.989900 O\n0.084360 0.672521 0.489900 O\n0.915640 0.172521 0.010100 O\n0.584360 0.827479 0.510100 O\n0.643020 0.333485 0.837551 O\n0.856980 0.666515 0.337551 O\n0.143020 0.166515 0.162449 O\n0.356980 0.833485 0.662449 O\n0.750023 0.941510 0.927833 O\n0.749977 0.058490 0.427833 O\n0.250023 0.558490 0.072167 O\n0.249977 0.441510 0.572167 O\n0.658819 0.854817 0.781075 O\n0.841181 0.145183 0.281075 O\n0.158819 0.645183 0.218925 O\n0.341181 0.354817 0.718925 O\n0.368765 0.149481 0.591945 O\n0.131235 0.850519 0.091945 O\n0.868765 0.350519 0.408055 O\n0.631235 0.649481 0.908055 O\n0.108780 0.197493 0.485343 O\n0.391220 0.802507 0.985343 O\n0.608780 0.302507 0.514657 O\n0.891220 0.697493 0.014657 O\n0.054467 0.896236 0.928492 O\n0.445533 0.103764 0.428492 O\n0.554467 0.603764 0.071508 O\n0.945533 0.396236 0.571508 O\n0.984715 0.941379 0.778595 O\n0.515285 0.058621 0.278595 O\n0.484715 0.558621 0.221405 O\n0.015285 0.441379 0.721405 O\n0.922655 0.484082 0.893053 O\n0.577345 0.515918 0.393053 O\n0.422655 0.015918 0.106947 O\n0.077345 0.984082 0.606947 O\n0.141846 0.668096 0.844626 O\n0.358154 0.331904 0.344626 O\n0.641846 0.831904 0.155374 O\n0.858154 0.168096 0.655374 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Nd",
"H",
"C",
"O"
],
"chemical_system": "C-H-Nd-O",
"density": 2.9053914622714205,
"density_atomic": 0.08964004850830645,
"volume": 1427.933185334443,
"volume_molar": 6.718136435905612,
"formula_full": "Nd8 H32 C24 O64",
"formula_reduced": "NdH4C3O8",
"formula_anonymous": "AB3C4D8",
"energy": -920.48077811,
"energy_per_atom": -7.191256078984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -876.51277811,
"band_gap": 3.2944000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.004757,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:48.037000Z",
"spacegroup": 19
}
]
}