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=band_gap&page=11554",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=11552",
"results": [
{
"id": "mp-760109",
"created_at": "2022-09-04T14:42:01.231364Z",
"structure_string": "Bi4 S6 O24\n1.0\n8.633442 -4.572907 0.000000\n8.633442 4.572907 0.000000\n6.211294 0.000000 7.541063\nBi S O\n4 6 24\ndirect\n0.348618 0.348618 0.348618 Bi\n0.143633 0.143633 0.143633 Bi\n0.856367 0.856367 0.856367 Bi\n0.651382 0.651382 0.651382 Bi\n0.754769 0.034444 0.459496 S\n0.540504 0.245231 0.965556 S\n0.034444 0.459496 0.754769 S\n0.965556 0.540504 0.245231 S\n0.459496 0.754769 0.034444 S\n0.245231 0.965556 0.540504 S\n0.797613 0.023529 0.590225 O\n0.865702 0.118475 0.276019 O\n0.723981 0.134298 0.881525 O\n0.564222 0.142905 0.487049 O\n0.518996 0.204358 0.147528 O\n0.409775 0.202387 0.976471 O\n0.512951 0.435778 0.857095 O\n0.204358 0.147528 0.518996 O\n0.118475 0.276019 0.865702 O\n0.142905 0.487049 0.564222 O\n0.147528 0.518996 0.204358 O\n0.976471 0.409775 0.202387 O\n0.023529 0.590225 0.797613 O\n0.852472 0.481004 0.795642 O\n0.857095 0.512951 0.435778 O\n0.881525 0.723981 0.134298 O\n0.795642 0.852472 0.481004 O\n0.487049 0.564222 0.142905 O\n0.590225 0.797613 0.023529 O\n0.481004 0.795642 0.852472 O\n0.435778 0.857095 0.512951 O\n0.276019 0.865702 0.118475 O\n0.134298 0.881525 0.723981 O\n0.202387 0.976471 0.409775 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Bi",
"S",
"O"
],
"chemical_system": "Bi-O-S",
"density": 3.93854929962445,
"density_atomic": 0.05710051266440036,
"volume": 595.4412388524402,
"volume_molar": 10.5465616314064,
"formula_full": "Bi4 S6 O24",
"formula_reduced": "Bi2(SO4)3",
"formula_anonymous": "A2B3C12",
"energy": -222.5047774,
"energy_per_atom": -6.54425815882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.0167774,
"band_gap": 4.2334000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0064942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.049000Z",
"spacegroup": 148
},
{
"id": "mp-1112754",
"created_at": "2022-09-04T14:47:02.390094Z",
"structure_string": "Cs2 K1 Pr1 Br6\n1.0\n0.000000 6.081291 6.081291\n6.081291 0.000000 6.081291\n6.081291 6.081291 0.000000\nCs K Pr Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Pr\n0.761056 0.238944 0.238944 Br\n0.238944 0.238944 0.761056 Br\n0.238944 0.761056 0.761056 Br\n0.238944 0.761056 0.238944 Br\n0.761056 0.238944 0.761056 Br\n0.761056 0.761056 0.238944 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"K",
"Pr",
"Br"
],
"chemical_system": "Br-Cs-K-Pr",
"density": 3.415753685539989,
"density_atomic": 0.0222322105843433,
"volume": 449.7978265392263,
"volume_molar": 27.08745824961285,
"formula_full": "Cs2 K1 Pr1 Br6",
"formula_reduced": "Cs2KPrBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.25363599,
"energy_per_atom": -3.9253635989999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.04963599,
"band_gap": 4.2336,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.655000Z",
"spacegroup": 225
},
{
"id": "mp-1199996",
"created_at": "2022-09-04T14:39:24.588420Z",
"structure_string": "Na4 B28 H72 O80\n1.0\n10.211413 0.000000 -2.386624\n0.000000 13.037100 0.000000\n0.659078 0.000000 15.513161\nNa B H O\n4 28 72 80\ndirect\n0.947188 0.961025 0.615655 Na\n0.052812 0.461025 0.884345 Na\n0.052812 0.038975 0.384345 Na\n0.947188 0.538975 0.115655 Na\n0.145672 0.818468 0.814114 B\n0.854328 0.318468 0.685886 B\n0.854328 0.181532 0.185886 B\n0.145672 0.681532 0.314114 B\n0.054166 0.875989 0.937037 B\n0.945834 0.375989 0.562963 B\n0.945834 0.124011 0.062963 B\n0.054166 0.624011 0.437038 B\n0.126939 0.000149 0.839776 B\n0.873061 0.500149 0.660224 B\n0.873061 0.999851 0.160224 B\n0.126939 0.499851 0.339776 B\n0.289794 0.108080 0.788620 B\n0.710206 0.608080 0.711380 B\n0.710206 0.891920 0.211380 B\n0.289794 0.391920 0.288620 B\n0.262764 0.955066 0.683675 B\n0.737236 0.455066 0.816325 B\n0.737236 0.044934 0.316325 B\n0.262764 0.544934 0.183675 B\n0.317485 0.769415 0.734022 B\n0.682515 0.269415 0.765978 B\n0.682515 0.230585 0.265978 B\n0.317485 0.730585 0.234022 B\n0.553371 0.661983 0.429019 B\n0.446629 0.161983 0.070981 B\n0.446629 0.338017 0.570981 B\n0.553371 0.838017 0.929019 B\n0.869331 0.166493 0.556786 H\n0.130669 0.666493 0.943214 H\n0.130669 0.833507 0.443214 H\n0.869331 0.333507 0.056786 H\n0.827064 0.086215 0.478768 H\n0.172936 0.586215 0.021232 H\n0.172936 0.913785 0.521232 H\n0.827064 0.413785 0.978768 H\n0.645139 0.953759 0.613252 H\n0.354861 0.453759 0.886748 H\n0.354861 0.046241 0.386748 H\n0.645139 0.546241 0.113252 H\n0.674677 0.835558 0.634067 H\n0.325323 0.335558 0.865933 H\n0.325323 0.164442 0.365933 H\n0.674677 0.664442 0.134067 H\n0.818213 0.914023 0.431321 H\n0.181787 0.414023 0.068679 H\n0.181787 0.085977 0.568679 H\n0.818213 0.585977 0.931321 H\n0.767062 0.872279 0.515613 H\n0.232938 0.372279 0.984387 H\n0.232938 0.127721 0.484387 H\n0.767062 0.627721 0.015613 H\n0.974138 0.743885 0.630599 H\n0.025862 0.243885 0.869401 H\n0.025862 0.256115 0.369401 H\n0.974138 0.756115 0.130599 H\n0.879149 0.763589 0.692568 H\n0.120851 0.263589 0.807432 H\n0.120851 0.236411 0.307432 H\n0.879149 0.736411 0.192568 H\n0.835328 0.007283 0.756566 H\n0.164672 0.507283 0.743434 H\n0.164672 0.992717 0.243434 H\n0.835328 0.492717 0.256566 H\n0.877835 0.117940 0.739728 H\n0.122165 0.617940 0.760272 H\n0.122165 0.882060 0.260272 H\n0.877835 0.382060 0.239728 H\n0.984771 0.915697 0.040816 H\n0.015229 0.415697 0.459184 H\n0.015229 0.084303 0.959184 H\n0.984771 0.584303 0.540816 H\n0.435104 0.206255 0.787051 H\n0.564896 0.706255 0.712949 H\n0.564896 0.793745 0.212949 H\n0.435104 0.293745 0.287051 H\n0.406233 0.637303 0.773907 H\n0.593767 0.137303 0.726093 H\n0.593767 0.362697 0.226093 H\n0.406233 0.862697 0.273907 H\n0.591781 0.513869 0.426596 H\n0.408219 0.013869 0.073404 H\n0.408219 0.486131 0.573404 H\n0.591781 0.986131 0.926596 H\n0.398460 0.708106 0.470655 H\n0.601540 0.208106 0.029345 H\n0.601540 0.291894 0.529345 H\n0.398460 0.791894 0.970655 H\n0.685017 0.781331 0.427304 H\n0.314983 0.281331 0.072696 H\n0.314983 0.218669 0.572696 H\n0.685017 0.718669 0.927304 H\n0.474548 0.027942 0.670923 H\n0.525452 0.527942 0.829077 H\n0.525452 0.972058 0.329077 H\n0.474548 0.472058 0.170923 H\n0.498822 0.109598 0.602132 H\n0.501178 0.609598 0.897868 H\n0.501178 0.890402 0.397868 H\n0.498822 0.390402 0.102132 H\n0.828652 0.099541 0.542556 O\n0.171348 0.599541 0.957444 O\n0.171348 0.900459 0.457444 O\n0.828652 0.400459 0.042556 O\n0.710731 0.898892 0.613786 O\n0.289269 0.398892 0.886214 O\n0.289269 0.101108 0.386214 O\n0.710731 0.601108 0.113786 O\n0.812350 0.850251 0.467602 O\n0.187650 0.350251 0.032398 O\n0.187650 0.149749 0.532398 O\n0.812350 0.649749 0.967602 O\n0.960965 0.788428 0.679047 O\n0.039035 0.288428 0.820953 O\n0.039035 0.211572 0.320953 O\n0.960965 0.711572 0.179047 O\n0.169244 0.975153 0.616235 O\n0.830756 0.475153 0.883765 O\n0.830756 0.024847 0.383765 O\n0.169244 0.524847 0.116235 O\n0.911504 0.047698 0.750634 O\n0.088496 0.547698 0.749366 O\n0.088496 0.952302 0.249366 O\n0.911504 0.452302 0.250634 O\n0.148302 0.919159 0.786923 O\n0.851698 0.419159 0.713077 O\n0.851698 0.080841 0.213077 O\n0.148302 0.580841 0.286923 O\n0.071175 0.978413 0.912661 O\n0.928825 0.478413 0.587339 O\n0.928825 0.021587 0.087339 O\n0.071175 0.521587 0.412661 O\n0.087418 0.796518 0.885209 O\n0.912582 0.296518 0.614791 O\n0.912582 0.203482 0.114791 O\n0.087418 0.703482 0.385209 O\n0.183055 0.093008 0.830373 O\n0.816945 0.593008 0.669627 O\n0.816945 0.906992 0.169627 O\n0.183055 0.406992 0.330373 O\n0.332824 0.035556 0.737119 O\n0.667176 0.535556 0.762881 O\n0.667176 0.964444 0.262881 O\n0.332824 0.464444 0.237119 O\n0.331140 0.860469 0.695579 O\n0.668860 0.360469 0.804421 O\n0.668860 0.139531 0.304421 O\n0.331140 0.639531 0.195579 O\n0.217905 0.745707 0.781288 O\n0.782095 0.245707 0.718712 O\n0.782095 0.254293 0.218713 O\n0.217905 0.754293 0.281288 O\n0.012553 0.853615 0.012106 O\n0.987447 0.353615 0.487894 O\n0.987447 0.146385 0.987894 O\n0.012553 0.646385 0.512106 O\n0.350332 0.201160 0.807026 O\n0.649668 0.701160 0.692974 O\n0.649668 0.798840 0.192974 O\n0.350332 0.298840 0.307026 O\n0.405884 0.692724 0.729077 O\n0.594116 0.192724 0.770923 O\n0.594116 0.307276 0.270923 O\n0.405884 0.807276 0.229077 O\n0.627947 0.579483 0.412923 O\n0.372053 0.079483 0.087077 O\n0.372053 0.420517 0.587077 O\n0.627947 0.920517 0.912923 O\n0.433794 0.643866 0.453533 O\n0.566206 0.143866 0.046467 O\n0.566206 0.356134 0.546467 O\n0.433794 0.856134 0.953533 O\n0.589920 0.761583 0.419549 O\n0.410080 0.261583 0.080451 O\n0.410080 0.238417 0.580451 O\n0.589920 0.738417 0.919549 O\n0.542365 0.053540 0.640151 O\n0.457635 0.553540 0.859849 O\n0.457635 0.946460 0.359849 O\n0.542365 0.446460 0.140151 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Na",
"B",
"H",
"O"
],
"chemical_system": "B-H-Na-O",
"density": 1.3910128856340385,
"density_atomic": 0.08821847684139247,
"volume": 2085.7308648710023,
"volume_molar": 6.826393943331368,
"formula_full": "Na4 B28 H72 O80",
"formula_reduced": "NaB7(H9O10)2",
"formula_anonymous": "AB7C18D20",
"energy": -1172.69069029,
"energy_per_atom": -6.373318968967391,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1117.73069029,
"band_gap": 4.2336,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0045626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.882000Z",
"spacegroup": 14
},
{
"id": "mp-677780",
"created_at": "2022-09-04T14:39:25.245100Z",
"structure_string": "Ca4 Mg2 Si4 O14\n1.0\n7.829954 0.000000 0.000000\n0.000000 7.829954 0.000000\n0.000000 0.000000 4.870872\nCa Mg Si O\n4 2 4 14\ndirect\n0.653109 0.846891 0.484069 Ca\n0.346891 0.153109 0.484069 Ca\n0.153109 0.653109 0.515931 Ca\n0.846891 0.346891 0.515931 Ca\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.852967 0.647033 0.093583 Si\n0.147033 0.352967 0.093583 Si\n0.647033 0.147033 0.906417 Si\n0.352967 0.852967 0.906417 Si\n0.080382 0.183026 0.258096 O\n0.919618 0.816974 0.258096 O\n0.683026 0.580382 0.258096 O\n0.316974 0.419618 0.258096 O\n0.851853 0.648147 0.763050 O\n0.148147 0.351853 0.763050 O\n0.500000 0.000000 0.810423 O\n0.000000 0.500000 0.189577 O\n0.351853 0.851853 0.236950 O\n0.648147 0.148147 0.236950 O\n0.816974 0.080382 0.741904 O\n0.183026 0.919618 0.741904 O\n0.419618 0.683026 0.741904 O\n0.580382 0.316974 0.741904 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Si",
"O"
],
"chemical_system": "Ca-Mg-O-Si",
"density": 3.031964372806014,
"density_atomic": 0.08036854453721665,
"volume": 298.6242955897528,
"volume_molar": 7.4931564266555775,
"formula_full": "Ca4 Mg2 Si4 O14",
"formula_reduced": "Ca2MgSi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -179.55785558,
"energy_per_atom": -7.481577315833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.93985558,
"band_gap": 4.233700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002671,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.504000Z",
"spacegroup": 113
},
{
"id": "mp-1194549",
"created_at": "2022-09-04T14:41:50.813981Z",
"structure_string": "Ba4 B12 Pb2 O24\n1.0\n12.930700 -3.640773 0.000000\n12.930700 3.640773 0.000000\n11.905602 0.000000 6.222127\nBa B Pb O\n4 12 2 24\ndirect\n0.148856 0.148856 0.148856 Ba\n0.648856 0.648856 0.648856 Ba\n0.851144 0.851144 0.851144 Ba\n0.351144 0.351144 0.351144 Ba\n0.498589 0.245918 0.633820 B\n0.633820 0.498589 0.245918 B\n0.245918 0.633820 0.498589 B\n0.133820 0.745918 0.998589 B\n0.998589 0.133820 0.745918 B\n0.745918 0.998589 0.133820 B\n0.501411 0.754082 0.366180 B\n0.366180 0.501411 0.754082 B\n0.754082 0.366180 0.501411 B\n0.866180 0.254082 0.001411 B\n0.001411 0.866180 0.254082 B\n0.254082 0.001411 0.866180 B\n0.250000 0.250000 0.250000 Pb\n0.750000 0.750000 0.750000 Pb\n0.288875 0.420871 0.665071 O\n0.665071 0.288875 0.420871 O\n0.420871 0.665071 0.288875 O\n0.165071 0.920871 0.788875 O\n0.788875 0.165071 0.920871 O\n0.920871 0.788875 0.165071 O\n0.711125 0.579129 0.334929 O\n0.334929 0.711125 0.579129 O\n0.579129 0.334929 0.711125 O\n0.834929 0.079129 0.211125 O\n0.211125 0.834929 0.079129 O\n0.079129 0.211125 0.834929 O\n0.053292 0.802527 0.531262 O\n0.531262 0.053292 0.802528 O\n0.802528 0.531262 0.053292 O\n0.031262 0.302527 0.553292 O\n0.553292 0.031262 0.302528 O\n0.302528 0.553292 0.031262 O\n0.946708 0.197472 0.468738 O\n0.468738 0.946708 0.197473 O\n0.197472 0.468738 0.946708 O\n0.968738 0.697472 0.446708 O\n0.446708 0.968738 0.697472 O\n0.697472 0.446708 0.968738 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ba",
"B",
"Pb",
"O"
],
"chemical_system": "B-Ba-O-Pb",
"density": 4.187648420635621,
"density_atomic": 0.07169102434324444,
"volume": 585.8473970034399,
"volume_molar": 8.400132115795994,
"formula_full": "Ba4 B12 Pb2 O24",
"formula_reduced": "Ba2B6PbO12",
"formula_anonymous": "AB2C6D12",
"energy": -335.95088666,
"energy_per_atom": -7.998830634761904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.46288666,
"band_gap": 4.233700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021432,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.151000Z",
"spacegroup": 167
},
{
"id": "mp-1195276",
"created_at": "2022-09-04T14:39:13.579932Z",
"structure_string": "Li2 B2 H68 C24 N8\n1.0\n-5.388016 -9.332412 0.000000\n-5.388103 9.332462 0.000000\n0.000000 0.000000 -10.903881\nLi B H C N\n2 2 68 24 8\ndirect\n0.666637 0.333318 0.920640 Li\n0.333363 0.666682 0.420640 Li\n0.666642 0.333320 0.667297 B\n0.333358 0.666680 0.167297 B\n0.739731 0.493314 0.271069 H\n0.506678 0.246418 0.271071 H\n0.753577 0.260262 0.271068 H\n0.260269 0.506686 0.771069 H\n0.493322 0.753582 0.771071 H\n0.246423 0.739738 0.771068 H\n0.600893 0.481128 0.176751 H\n0.518861 0.119765 0.176755 H\n0.880227 0.399098 0.176751 H\n0.399107 0.518872 0.676751 H\n0.481139 0.880235 0.676755 H\n0.119773 0.600902 0.676751 H\n0.828260 0.700325 0.133292 H\n0.299662 0.127929 0.133288 H\n0.872066 0.171740 0.133292 H\n0.171740 0.299675 0.633292 H\n0.700338 0.872071 0.633288 H\n0.127934 0.828260 0.633292 H\n0.914991 0.601048 0.101054 H\n0.398944 0.313937 0.101055 H\n0.686057 0.085006 0.101056 H\n0.085009 0.398952 0.601054 H\n0.601056 0.686063 0.601055 H\n0.313943 0.914994 0.601056 H\n0.562961 0.555368 0.003690 H\n0.444634 0.007601 0.003690 H\n0.992394 0.437032 0.003690 H\n0.437039 0.444632 0.503690 H\n0.555366 0.992399 0.503690 H\n0.007606 0.562968 0.503690 H\n0.624759 0.601169 0.849747 H\n0.398832 0.023593 0.849746 H\n0.976404 0.375240 0.849745 H\n0.375241 0.398831 0.349747 H\n0.601168 0.976407 0.349746 H\n0.023596 0.624760 0.349745 H\n0.697584 0.734177 0.968743 H\n0.265825 0.963409 0.968744 H\n0.036588 0.302418 0.968742 H\n0.302416 0.265823 0.468743 H\n0.734175 0.036591 0.468744 H\n0.963412 0.697582 0.468742 H\n0.862694 0.653720 0.792971 H\n0.346278 0.208974 0.792970 H\n0.791023 0.137302 0.792973 H\n0.137306 0.346280 0.292971 H\n0.653722 0.791026 0.292970 H\n0.208977 0.862698 0.292973 H\n0.981738 0.656486 0.908585 H\n0.343509 0.325251 0.908584 H\n0.674746 0.018252 0.908584 H\n0.018262 0.343514 0.408585 H\n0.656491 0.674749 0.408584 H\n0.325254 0.981748 0.408584 H\n0.930048 0.790619 0.909438 H\n0.209376 0.139426 0.909438 H\n0.860577 0.069954 0.909438 H\n0.069951 0.209381 0.409438 H\n0.790624 0.860574 0.409438 H\n0.139423 0.930046 0.409438 H\n0.576742 0.212437 0.704536 H\n0.787541 0.364305 0.704491 H\n0.635671 0.423233 0.704525 H\n0.423258 0.787563 0.204536 H\n0.212459 0.635695 0.204491 H\n0.364329 0.576767 0.204525 H\n0.666607 0.333304 0.554415 H\n0.333393 0.666696 0.054415 H\n0.700577 0.476406 0.175484 C\n0.523584 0.224167 0.175483 C\n0.775826 0.299418 0.175480 C\n0.299423 0.523594 0.675484 C\n0.476416 0.775833 0.675483 C\n0.224174 0.700582 0.675480 C\n0.810876 0.596991 0.095578 C\n0.403003 0.213886 0.095579 C\n0.786105 0.189114 0.095581 C\n0.189124 0.403009 0.595578 C\n0.596997 0.786114 0.595579 C\n0.213895 0.810886 0.595581 C\n0.657407 0.619802 0.946240 C\n0.380199 0.037607 0.946243 C\n0.962388 0.342590 0.946243 C\n0.342593 0.380198 0.446240 C\n0.619801 0.962393 0.446243 C\n0.037612 0.657410 0.446243 C\n0.892737 0.676115 0.890053 C\n0.323884 0.216622 0.890057 C\n0.783375 0.107264 0.890057 C\n0.107263 0.323885 0.390053 C\n0.676116 0.783378 0.390057 C\n0.216625 0.892736 0.390057 C\n0.666660 0.333328 0.132127 N\n0.333340 0.666672 0.632127 N\n0.768926 0.581402 0.965875 N\n0.418594 0.187522 0.965877 N\n0.812470 0.231067 0.965873 N\n0.231074 0.418598 0.465875 N\n0.581406 0.812478 0.465877 N\n0.187530 0.768933 0.465873 N\n",
"nsites": 104,
"nelements": 5,
"elements": [
"Li",
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-Li-N",
"density": 0.7637413313607155,
"density_atomic": 0.0948407087185138,
"volume": 1096.5755254810556,
"volume_molar": 6.349742469632582,
"formula_full": "Li2 B2 H68 C24 N8",
"formula_reduced": "LiBH34(C3N)4",
"formula_anonymous": "ABC4D12E34",
"energy": -553.45521839,
"energy_per_atom": -5.3216847922115385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.56721839,
"band_gap": 4.2338000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001926,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.699000Z",
"spacegroup": 173
},
{
"id": "mp-1019892",
"created_at": "2022-09-04T14:44:11.348844Z",
"structure_string": "La4 B16 O30\n1.0\n4.255833 0.000000 0.000000\n0.000000 9.265598 0.000000\n0.000000 5.659097 11.275799\nLa B O\n4 16 30\ndirect\n0.264828 0.856340 0.948137 La\n0.264828 0.143660 0.551863 La\n0.735172 0.143660 0.051863 La\n0.735172 0.856340 0.448137 La\n0.214334 0.892762 0.204379 B\n0.214334 0.107238 0.295621 B\n0.785666 0.107238 0.795621 B\n0.785666 0.892762 0.704379 B\n0.730907 0.715972 0.234524 B\n0.730907 0.284028 0.265476 B\n0.269093 0.284028 0.765476 B\n0.269093 0.715972 0.734524 B\n0.217794 0.404822 0.126671 B\n0.217794 0.595178 0.373329 B\n0.782206 0.595178 0.873329 B\n0.782206 0.404822 0.626671 B\n0.707755 0.584595 0.086682 B\n0.707755 0.415405 0.413318 B\n0.292245 0.415405 0.913318 B\n0.292245 0.584595 0.586682 B\n0.259137 0.970999 0.078899 O\n0.259137 0.029001 0.421101 O\n0.740863 0.029001 0.921101 O\n0.740863 0.970999 0.578899 O\n0.879026 0.858392 0.235225 O\n0.879026 0.141608 0.264775 O\n0.120974 0.141608 0.764775 O\n0.120974 0.858392 0.735225 O\n0.618359 0.724470 0.764236 O\n0.618359 0.275530 0.735764 O\n0.381641 0.275530 0.235764 O\n0.381641 0.724470 0.264236 O\n0.772862 0.711194 0.122908 O\n0.772862 0.288806 0.377092 O\n0.227138 0.288806 0.877092 O\n0.227138 0.711194 0.622908 O\n0.808313 0.659947 0.960486 O\n0.808313 0.340053 0.539514 O\n0.191687 0.340053 0.039514 O\n0.191687 0.659947 0.460486 O\n0.877945 0.426637 0.161048 O\n0.877945 0.573363 0.338952 O\n0.122055 0.573363 0.838952 O\n0.122055 0.426637 0.661048 O\n0.372125 0.554952 0.091478 O\n0.372125 0.445048 0.408522 O\n0.627875 0.445048 0.908522 O\n0.627875 0.554952 0.591478 O\n0.347267 0.000000 0.250000 O\n0.652733 0.000000 0.750000 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"La",
"B",
"O"
],
"chemical_system": "B-La-O",
"density": 4.513558754562891,
"density_atomic": 0.11245134313298882,
"volume": 444.6367522784346,
"volume_molar": 5.355330218579968,
"formula_full": "La4 B16 O30",
"formula_reduced": "La2B8O15",
"formula_anonymous": "A2B8C15",
"energy": -430.34587993,
"energy_per_atom": -8.6069175986,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -409.73587993,
"band_gap": 4.2339,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.601000Z",
"spacegroup": 13
},
{
"id": "mp-755352",
"created_at": "2022-09-04T14:40:54.598992Z",
"structure_string": "Li4 Hf2 O6\n1.0\n4.510573 2.718849 0.000000\n-4.510573 2.718849 0.000000\n0.000000 2.095083 4.989348\nLi Hf O\n4 2 6\ndirect\n0.924192 0.075808 0.250000 Li\n0.241825 0.758175 0.250000 Li\n0.075808 0.924192 0.750000 Li\n0.758175 0.241825 0.750000 Li\n0.590778 0.409222 0.250000 Hf\n0.409222 0.590778 0.750000 Hf\n0.197108 0.348128 0.515352 O\n0.348128 0.197108 0.015352 O\n0.500000 0.000000 0.500000 O\n0.802892 0.651872 0.484648 O\n0.000000 0.500000 0.000000 O\n0.651872 0.802892 0.984648 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Hf",
"O"
],
"chemical_system": "Hf-Li-O",
"density": 6.523326584347466,
"density_atomic": 0.09805972020150493,
"volume": 122.37440587573526,
"volume_molar": 6.14129914670874,
"formula_full": "Li4 Hf2 O6",
"formula_reduced": "Li2HfO3",
"formula_anonymous": "AB2C3",
"energy": -95.25262259,
"energy_per_atom": -7.937718549166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.13062259,
"band_gap": 4.2346,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.142000Z",
"spacegroup": 15
},
{
"id": "mp-754401",
"created_at": "2022-09-04T14:48:27.541397Z",
"structure_string": "Al4 O6\n1.0\n2.770164 -4.864367 0.000000\n2.770164 4.864367 0.000000\n0.000000 0.000000 4.968741\nAl O\n4 6\ndirect\n0.004598 0.670634 0.931139 Al\n0.670634 0.004598 0.931139 Al\n0.329366 0.995402 0.431139 Al\n0.995402 0.329366 0.431139 Al\n0.228431 0.228431 0.494320 O\n0.097757 0.660364 0.585571 O\n0.660364 0.097757 0.585571 O\n0.339636 0.902243 0.085571 O\n0.902243 0.339636 0.085571 O\n0.771569 0.771569 0.994320 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.5287517158520476,
"density_atomic": 0.07467785419823673,
"volume": 133.90850751354498,
"volume_molar": 8.064158812080853,
"formula_full": "Al4 O6",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -78.47957841,
"energy_per_atom": -7.847957841,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.35757841,
"band_gap": 4.2347,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.24e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:13.371000Z",
"spacegroup": 36
},
{
"id": "mp-1227109",
"created_at": "2022-09-04T14:45:16.845061Z",
"structure_string": "Ca2 Sm2 Al6 O14\n1.0\n5.490766 -5.539935 0.000000\n5.490766 5.539935 0.000000\n0.000000 0.000000 5.140504\nCa Sm Al O\n2 2 6 14\ndirect\n0.660433 0.660433 0.483202 Ca\n0.339567 0.339567 0.483202 Ca\n0.837461 0.162539 0.511799 Sm\n0.162539 0.837461 0.511799 Sm\n0.500000 0.000000 0.002816 Al\n0.000000 0.500000 0.002816 Al\n0.855979 0.855979 0.041359 Al\n0.643481 0.356519 0.957032 Al\n0.144021 0.144021 0.041359 Al\n0.356519 0.643481 0.957032 Al\n0.865806 0.865806 0.702103 O\n0.648263 0.351737 0.295302 O\n0.134194 0.134194 0.702103 O\n0.351737 0.648263 0.295302 O\n0.663315 0.913858 0.200198 O\n0.842061 0.404763 0.800643 O\n0.336685 0.086142 0.200198 O\n0.157939 0.595237 0.800643 O\n0.404763 0.842061 0.800643 O\n0.086142 0.336685 0.200198 O\n0.595237 0.157939 0.800643 O\n0.913858 0.663315 0.200198 O\n0.500000 0.500000 0.813358 O\n0.000000 0.000000 0.196051 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Sm",
"Al",
"O"
],
"chemical_system": "Al-Ca-O-Sm",
"density": 4.071303227850453,
"density_atomic": 0.0767428528454908,
"volume": 312.73270552399293,
"volume_molar": 7.847168220504646,
"formula_full": "Ca2 Sm2 Al6 O14",
"formula_reduced": "CaSmAl3O7",
"formula_anonymous": "ABC3D7",
"energy": -190.47155539,
"energy_per_atom": -7.936314807916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.85355539,
"band_gap": 4.2347,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021733,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.692000Z",
"spacegroup": 35
},
{
"id": "mp-1579309",
"created_at": "2022-09-04T14:42:19.248130Z",
"structure_string": "Li4 Mn2 P4 O14\n1.0\n-0.001857 5.126079 -0.002090\n-4.473809 -2.561265 -0.153840\n-3.096753 -0.004108 12.979534\nLi Mn P O\n4 2 4 14\ndirect\n0.694527 0.782304 0.095431 Li\n0.912342 0.217996 0.404595 Li\n0.088149 0.782766 0.595358 Li\n0.304839 0.216952 0.904566 Li\n0.500410 0.499946 0.499850 Mn\n0.999701 0.499636 0.000042 Mn\n0.667087 0.909432 0.867779 P\n0.757800 0.090387 0.632253 P\n0.242736 0.910322 0.367732 P\n0.332347 0.089885 0.132256 P\n0.802667 0.999682 0.750058 O\n0.196937 0.000203 0.249990 O\n0.336075 0.816665 0.103136 O\n0.519503 0.183366 0.396914 O\n0.481248 0.817872 0.602752 O\n0.663219 0.182404 0.897072 O\n0.729519 0.376759 0.618865 O\n0.352667 0.623404 0.881097 O\n0.646764 0.375892 0.118878 O\n0.271197 0.624071 0.381192 O\n0.051195 0.153223 0.576190 O\n0.897626 0.846468 0.924021 O\n0.101767 0.152691 0.075988 O\n0.949678 0.847676 0.423987 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.6858306652528063,
"density_atomic": 0.07995168494765642,
"volume": 300.181290934801,
"volume_molar": 7.532224948032848,
"formula_full": "Li4 Mn2 P4 O14",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -180.10984588,
"energy_per_atom": -7.504576911666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.15584588,
"band_gap": 4.2349,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.958000Z",
"spacegroup": 15
},
{
"id": "mp-1221546",
"created_at": "2022-09-04T14:44:19.859611Z",
"structure_string": "Na16 Al12 Si12 I3 Cl1 O48\n1.0\n9.081752 0.000000 0.000000\n0.000000 9.081790 0.000000\n0.000000 0.000000 18.163431\nNa Al Si I Cl O\n16 12 12 3 1 48\ndirect\n0.304097 0.695903 0.152052 Na\n0.304112 0.695888 0.652054 Na\n0.695903 0.304097 0.152052 Na\n0.695888 0.304112 0.652054 Na\n0.304112 0.304112 0.347946 Na\n0.304097 0.304097 0.847948 Na\n0.695888 0.695888 0.347946 Na\n0.695903 0.695903 0.847948 Na\n0.804063 0.804062 0.097971 Na\n0.809265 0.809258 0.595378 Na\n0.190735 0.809258 0.404622 Na\n0.195937 0.804062 0.902029 Na\n0.809265 0.190742 0.404622 Na\n0.804063 0.195938 0.902029 Na\n0.195937 0.195938 0.097971 Na\n0.190735 0.190742 0.595378 Na\n0.500000 0.000000 0.125017 Al\n0.500000 0.000000 0.625021 Al\n0.000050 0.749954 0.250027 Al\n0.999950 0.749954 0.749973 Al\n0.250003 0.500000 0.000000 Al\n0.250073 0.500000 0.500000 Al\n0.999950 0.250046 0.250027 Al\n0.000050 0.250046 0.749973 Al\n0.749997 0.500000 0.000000 Al\n0.749927 0.500000 0.500000 Al\n0.500000 0.000000 0.374979 Al\n0.500000 0.000000 0.874983 Al\n0.000000 0.500000 0.124995 Si\n0.000000 0.500000 0.624914 Si\n0.500000 0.749988 0.000000 Si\n0.500000 0.750149 0.500000 Si\n0.249931 0.999874 0.250075 Si\n0.249931 0.000126 0.749925 Si\n0.500000 0.250012 0.000000 Si\n0.500000 0.249851 0.500000 Si\n0.750069 0.000126 0.250075 Si\n0.750069 0.999874 0.749925 Si\n0.000000 0.500000 0.375086 Si\n0.000000 0.500000 0.875005 Si\n0.500000 0.500000 0.249976 I\n0.500000 0.500000 0.750024 I\n0.000000 0.000000 0.000000 I\n0.000000 0.000000 0.500000 Cl\n0.348814 0.947482 0.179158 O\n0.348657 0.947435 0.679115 O\n0.052497 0.641668 0.174395 O\n0.052590 0.641793 0.674344 O\n0.358316 0.651207 0.026246 O\n0.358227 0.651317 0.526298 O\n0.651186 0.052518 0.179158 O\n0.651343 0.052565 0.679115 O\n0.947503 0.358332 0.174395 O\n0.947410 0.358207 0.674344 O\n0.641684 0.348793 0.026246 O\n0.641773 0.348683 0.526298 O\n0.348657 0.052565 0.320885 O\n0.348814 0.052518 0.820842 O\n0.052590 0.358207 0.325656 O\n0.052497 0.358332 0.825605 O\n0.358227 0.348683 0.473702 O\n0.358316 0.348793 0.973754 O\n0.651343 0.947435 0.320885 O\n0.651186 0.947482 0.820842 O\n0.947410 0.641793 0.325656 O\n0.947503 0.641668 0.825605 O\n0.641773 0.651317 0.473702 O\n0.641684 0.651207 0.973754 O\n0.848835 0.858300 0.223767 O\n0.848930 0.858477 0.723541 O\n0.552495 0.848814 0.070843 O\n0.552896 0.848953 0.570770 O\n0.858304 0.552501 0.075589 O\n0.858461 0.552890 0.575524 O\n0.151070 0.858477 0.276459 O\n0.151165 0.858300 0.776233 O\n0.447104 0.848953 0.429230 O\n0.447505 0.848814 0.929157 O\n0.141539 0.552890 0.424476 O\n0.141696 0.552501 0.924411 O\n0.848930 0.141523 0.276459 O\n0.848835 0.141700 0.776233 O\n0.552896 0.151047 0.429230 O\n0.552495 0.151186 0.929157 O\n0.858461 0.447110 0.424476 O\n0.858304 0.447499 0.924411 O\n0.151165 0.141700 0.223767 O\n0.151070 0.141523 0.723541 O\n0.447505 0.151186 0.070843 O\n0.447104 0.151047 0.570770 O\n0.141696 0.447499 0.075589 O\n0.141539 0.447110 0.575524 O\n",
"nsites": 92,
"nelements": 6,
"elements": [
"Na",
"Al",
"Si",
"I",
"Cl",
"O"
],
"chemical_system": "Al-Cl-I-Na-O-Si",
"density": 2.452720354686352,
"density_atomic": 0.061411378384627104,
"volume": 1498.0937152035988,
"volume_molar": 9.80622959198633,
"formula_full": "Na16 Al12 Si12 I3 Cl1 O48",
"formula_reduced": "Na16Al12Si12I3ClO48",
"formula_anonymous": "AB3C12D12E16F48",
"energy": -655.10928042,
"energy_per_atom": -7.120753048043478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -620.38228042,
"band_gap": 4.234999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.044118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.505000Z",
"spacegroup": 16
}
]
}