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=142",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=140",
"results": [
{
"id": "mp-757495",
"created_at": "2022-09-04T14:43:53.329911Z",
"structure_string": "Sn2 P8 O24\n1.0\n3.572720 7.835284 0.000000\n-3.572720 7.835284 0.000000\n0.000000 5.140358 7.497155\nSn P O\n2 8 24\ndirect\n0.801333 0.198667 0.250000 Sn\n0.198667 0.801333 0.750000 Sn\n0.992315 0.292207 0.808865 P\n0.588083 0.674853 0.881052 P\n0.707793 0.007685 0.691135 P\n0.674853 0.588083 0.381052 P\n0.325147 0.411917 0.618948 P\n0.292207 0.992315 0.308865 P\n0.411917 0.325147 0.118948 P\n0.007685 0.707793 0.191135 P\n0.784816 0.518693 0.755347 O\n0.664901 0.823833 0.840782 O\n0.005398 0.125711 0.785033 O\n0.874289 0.994602 0.714967 O\n0.740577 0.007311 0.509426 O\n0.397117 0.820378 0.805367 O\n0.820378 0.397117 0.305367 O\n0.481307 0.215184 0.744653 O\n0.007311 0.740577 0.009426 O\n0.823833 0.664901 0.340782 O\n0.557006 0.567846 0.573404 O\n0.432154 0.442994 0.926596 O\n0.567846 0.557006 0.073404 O\n0.442994 0.432154 0.426596 O\n0.176167 0.335099 0.659218 O\n0.992689 0.259423 0.990574 O\n0.518693 0.784816 0.255347 O\n0.179622 0.602883 0.694633 O\n0.602883 0.179622 0.194633 O\n0.259423 0.992689 0.490574 O\n0.125711 0.005398 0.285033 O\n0.994602 0.874289 0.214967 O\n0.335099 0.176167 0.159218 O\n0.215184 0.481307 0.244653 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn",
"density": 3.438637977626076,
"density_atomic": 0.08100255315317098,
"volume": 419.73985604759935,
"volume_molar": 7.434507340296413,
"formula_full": "Sn2 P8 O24",
"formula_reduced": "Sn(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -253.2825684,
"energy_per_atom": -7.449487305882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.7945684,
"band_gap": 2.7712000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002706,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.067000Z",
"spacegroup": 15
},
{
"id": "mp-1215816",
"created_at": "2022-09-04T14:43:53.354979Z",
"structure_string": "Zn2 In1 Cu1 Se4\n1.0\n-2.902112 2.902112 5.797922\n2.902112 -2.902112 5.797922\n2.902112 2.902112 -5.797922\nZn In Cu Se\n2 1 1 4\ndirect\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Cu\n0.363930 0.363930 0.471699 Se\n0.107769 0.636070 0.000000 Se\n0.892231 0.892231 0.528301 Se\n0.636070 0.107769 0.000000 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Zn",
"In",
"Cu",
"Se"
],
"chemical_system": "Cu-In-Se-Zn",
"density": 5.313536937770767,
"density_atomic": 0.040957108561008156,
"volume": 195.32628842886953,
"volume_molar": 14.703530038087646,
"formula_full": "Zn2 In1 Cu1 Se4",
"formula_reduced": "Zn2InCuSe4",
"formula_anonymous": "ABC2D4",
"energy": -29.7839255,
"energy_per_atom": -3.7229906875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.8959255,
"band_gap": 0.2425000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001966,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.868000Z",
"spacegroup": 121
},
{
"id": "mp-677431",
"created_at": "2022-09-04T14:43:58.127432Z",
"structure_string": "Na6 Sr2 Ti2 Nb6 O24\n1.0\n8.013934 0.000000 0.000000\n0.000000 7.926162 0.000000\n0.000000 7.904207 7.928402\nNa Sr Ti Nb O\n6 2 2 6 24\ndirect\n0.236336 0.000000 0.750000 Na\n0.232155 0.500000 0.250000 Na\n0.767525 0.500000 0.250000 Na\n0.232475 0.500000 0.750000 Na\n0.767845 0.500000 0.750000 Na\n0.763664 0.000000 0.250000 Na\n0.761367 0.000000 0.750000 Sr\n0.238633 0.000000 0.250000 Sr\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Nb\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.500000 Nb\n0.002222 0.727221 0.024593 O\n0.002222 0.272779 0.475407 O\n0.491841 0.796666 0.952637 O\n0.004582 0.780672 0.748073 O\n0.499275 0.293166 0.249380 O\n0.749022 0.518080 0.992499 O\n0.750454 0.002982 0.507074 O\n0.250978 0.481920 0.007501 O\n0.249546 0.997018 0.492926 O\n0.500725 0.706834 0.750620 O\n0.995418 0.219328 0.251927 O\n0.997778 0.272779 0.975407 O\n0.508159 0.203334 0.047363 O\n0.997778 0.727221 0.524593 O\n0.508159 0.796666 0.452637 O\n0.995418 0.780672 0.248073 O\n0.500725 0.293166 0.749380 O\n0.249546 0.002982 0.007074 O\n0.250978 0.518080 0.492499 O\n0.750454 0.997018 0.992926 O\n0.749022 0.481920 0.507501 O\n0.499275 0.706834 0.250620 O\n0.004582 0.219328 0.751927 O\n0.491841 0.203334 0.547363 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Ti",
"Nb",
"O"
],
"chemical_system": "Na-Nb-O-Sr-Ti",
"density": 4.452426251655455,
"density_atomic": 0.07942653614424268,
"volume": 503.61002684742465,
"volume_molar": 7.582026174556426,
"formula_full": "Na6 Sr2 Ti2 Nb6 O24",
"formula_reduced": "Na3SrTiNb3O12",
"formula_anonymous": "ABC3D3E12",
"energy": -326.17873631,
"energy_per_atom": -8.154468407749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.69073631,
"band_gap": 1.3636,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.71e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.646000Z",
"spacegroup": 13
},
{
"id": "mp-770534",
"created_at": "2022-09-04T14:43:56.774179Z",
"structure_string": "Li4 Mn6 O14\n1.0\n6.111529 0.000000 0.000000\n-1.722324 6.247311 0.000000\n-2.820257 -2.663237 6.579995\nLi Mn O\n4 6 14\ndirect\n0.211578 0.844786 0.530682 Li\n0.766126 0.268485 0.915823 Li\n0.233874 0.731515 0.084177 Li\n0.788422 0.155214 0.469318 Li\n0.580820 0.577803 0.359211 Mn\n0.858279 0.856184 0.778806 Mn\n0.717184 0.722719 0.077575 Mn\n0.282816 0.277281 0.922425 Mn\n0.141721 0.143816 0.221194 Mn\n0.419180 0.422197 0.640789 Mn\n0.500355 0.706261 0.575298 O\n0.647276 0.443848 0.136796 O\n0.913417 0.706684 0.568976 O\n0.211061 0.005675 0.991119 O\n0.216395 0.416345 0.144894 O\n0.072509 0.859528 0.256240 O\n0.389287 0.171768 0.727903 O\n0.610713 0.828232 0.272097 O\n0.927491 0.140472 0.743760 O\n0.783605 0.583655 0.855106 O\n0.788939 0.994325 0.008881 O\n0.086583 0.293316 0.431024 O\n0.352724 0.556152 0.863204 O\n0.499645 0.293739 0.424702 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8427621923090753,
"density_atomic": 0.09553063728701809,
"volume": 251.2283041501433,
"volume_molar": 6.3038842103677295,
"formula_full": "Li4 Mn6 O14",
"formula_reduced": "Li2Mn3O7",
"formula_anonymous": "A2B3C7",
"energy": -180.15784052,
"energy_per_atom": -7.506576688333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.53184052,
"band_gap": 1.0299,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0009443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.664000Z",
"spacegroup": 2
},
{
"id": "mp-1219420",
"created_at": "2022-09-04T14:43:43.864385Z",
"structure_string": "Sm2 B14 H14 O34\n1.0\n6.915257 0.000000 0.000000\n-1.378805 7.095354 0.000000\n-2.814489 -3.479897 13.350936\nSm B H O\n2 14 14 34\ndirect\n0.272786 0.771841 0.545293 Sm\n0.727214 0.228159 0.454707 Sm\n0.101459 0.670789 0.752348 B\n0.347806 0.921169 0.247326 B\n0.898541 0.329211 0.247652 B\n0.652194 0.078831 0.752674 B\n0.769171 0.767915 0.536458 B\n0.230829 0.232085 0.463542 B\n0.171546 0.413736 0.624842 B\n0.548088 0.791760 0.375050 B\n0.828454 0.586264 0.375158 B\n0.451912 0.208240 0.624950 B\n0.156955 0.656539 0.312464 B\n0.843045 0.343461 0.687536 B\n0.913064 0.711786 0.997570 B\n0.086936 0.288214 0.002430 B\n0.393793 0.401443 0.756303 H\n0.606207 0.598557 0.243697 H\n0.635582 0.605032 0.621265 H\n0.012291 0.985952 0.377282 H\n0.364418 0.394968 0.378735 H\n0.987709 0.014048 0.622718 H\n0.833002 0.580533 0.848467 H\n0.982689 0.756393 0.149389 H\n0.166998 0.419467 0.151533 H\n0.017311 0.243607 0.850611 H\n0.140135 0.868986 0.883779 H\n0.265687 0.968259 0.111625 H\n0.859865 0.131014 0.116221 H\n0.734313 0.031741 0.888375 H\n0.189885 0.840981 0.822598 O\n0.361870 0.025420 0.178201 O\n0.810115 0.159019 0.177402 O\n0.638130 0.974580 0.821799 O\n0.786335 0.583450 0.912411 O\n0.864443 0.729427 0.088807 O\n0.213665 0.416550 0.087589 O\n0.135557 0.270573 0.911193 O\n0.338807 0.337189 0.681294 O\n0.661193 0.662811 0.318706 O\n0.925097 0.544125 0.752454 O\n0.172932 0.788348 0.244965 O\n0.074903 0.455875 0.247546 O\n0.827068 0.211652 0.755035 O\n0.091539 0.833348 0.998704 O\n0.908461 0.166652 0.001296 O\n0.619757 0.718647 0.595095 O\n0.023150 0.125296 0.403371 O\n0.380243 0.281353 0.404905 O\n0.976850 0.874704 0.596629 O\n0.203053 0.414245 0.525629 O\n0.681218 0.889174 0.473848 O\n0.796947 0.585755 0.474371 O\n0.318782 0.110826 0.526152 O\n0.356089 0.675087 0.381267 O\n0.972292 0.292989 0.618817 O\n0.643911 0.324913 0.618733 O\n0.027708 0.707011 0.381183 O\n0.201096 0.618993 0.677183 O\n0.521489 0.946810 0.324151 O\n0.798904 0.381007 0.322817 O\n0.478511 0.053190 0.675849 O\n0.446034 0.515143 0.874123 O\n0.553966 0.484857 0.125877 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sm",
"B",
"H",
"O"
],
"chemical_system": "B-H-O-Sm",
"density": 2.560632210929064,
"density_atomic": 0.0976980435651472,
"volume": 655.0796481131517,
"volume_molar": 6.1640341405447945,
"formula_full": "Sm2 B14 H14 O34",
"formula_reduced": "SmB7H7O17",
"formula_anonymous": "AB7C7D17",
"energy": -459.28633906,
"energy_per_atom": -7.1763490478125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.92833906,
"band_gap": 0.1217,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0018675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.370000Z",
"spacegroup": 2
},
{
"id": "mp-1028768",
"created_at": "2022-09-04T14:43:55.744621Z",
"structure_string": "Te4 Mo1 W3 Se4\n1.0\n1.719910 -2.978971 0.000000\n1.719910 2.978971 0.000000\n0.000000 0.000000 39.165297\nTe Mo W Se\n4 1 3 4\ndirect\n0.000000 0.000000 0.329420 Te\n0.000000 0.000000 0.705149 Te\n0.000000 0.000000 0.234180 Te\n0.000000 0.000000 0.609911 Te\n0.000000 0.000000 0.469675 Mo\n0.000000 0.000000 0.093915 W\n0.333333 0.666667 0.281828 W\n0.333333 0.666667 0.657537 W\n0.333333 0.666667 0.052052 Se\n0.333333 0.666667 0.427877 Se\n0.333333 0.666667 0.135779 Se\n0.333333 0.666667 0.511425 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 6.0975414892320785,
"density_atomic": 0.029900457203598026,
"volume": 401.3316558435768,
"volume_molar": 20.14063102444913,
"formula_full": "Te4 Mo1 W3 Se4",
"formula_reduced": "Te4MoW3Se4",
"formula_anonymous": "AB3C4D4",
"energy": -83.67399723999999,
"energy_per_atom": -6.972833103333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.09799724,
"band_gap": 2.0954,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0073511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.424000Z",
"spacegroup": 156
},
{
"id": "mp-1365542",
"created_at": "2022-09-04T14:43:43.890855Z",
"structure_string": "Ca12 Ag8 Ge12 O48\n1.0\n-6.386989 6.386989 6.386989\n6.386989 -6.386989 6.386989\n6.386989 6.386989 -6.386989\nCa Ag Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Ca\n0.750000 0.625000 0.875000 Ca\n0.625000 0.875000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.250000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.750000 0.125000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.250000 0.375000 Ca\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.410186 0.806472 0.783154 O\n0.872969 0.396287 0.089814 O\n0.103713 0.976682 0.693528 O\n0.523318 0.627031 0.716846 O\n0.693528 0.089814 0.716846 O\n0.627031 0.716846 0.523318 O\n0.627031 0.410186 0.103713 O\n0.716846 0.523318 0.627031 O\n0.806472 0.523318 0.396287 O\n0.976682 0.783154 0.872969 O\n0.783154 0.872969 0.976682 O\n0.716846 0.693528 0.089814 O\n0.410186 0.103713 0.627031 O\n0.396287 0.806472 0.523318 O\n0.089814 0.716846 0.693528 O\n0.103713 0.627031 0.410186 O\n0.523318 0.396287 0.806472 O\n0.089814 0.872969 0.396287 O\n0.976682 0.693528 0.103713 O\n0.193528 0.476682 0.603713 O\n0.693528 0.103713 0.976682 O\n0.783154 0.410186 0.806472 O\n0.396287 0.089814 0.872969 O\n0.872969 0.976682 0.783154 O\n0.589814 0.193528 0.216846 O\n0.127031 0.603713 0.910186 O\n0.896287 0.023318 0.306472 O\n0.476682 0.372969 0.283154 O\n0.306472 0.910186 0.283154 O\n0.372969 0.283154 0.476682 O\n0.372969 0.589814 0.896287 O\n0.283154 0.476682 0.372969 O\n0.127031 0.023318 0.216846 O\n0.603713 0.910186 0.127031 O\n0.216846 0.589814 0.193528 O\n0.193528 0.216846 0.589814 O\n0.306472 0.896287 0.023318 O\n0.023318 0.306472 0.896287 O\n0.910186 0.127031 0.603713 O\n0.476682 0.603713 0.193528 O\n0.896287 0.372969 0.589814 O\n0.910186 0.283154 0.306472 O\n0.603713 0.193528 0.476682 O\n0.589814 0.896287 0.372969 O\n0.283154 0.306472 0.910186 O\n0.216846 0.127031 0.023318 O\n0.023318 0.216846 0.127031 O\n0.806472 0.783154 0.410186 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Ag",
"Ge",
"O"
],
"chemical_system": "Ag-Ca-Ge-O",
"density": 4.753696144594042,
"density_atomic": 0.07676115328219663,
"volume": 1042.1938256437656,
"volume_molar": 7.8452973965370685,
"formula_full": "Ca12 Ag8 Ge12 O48",
"formula_reduced": "Ca3Ag2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -507.47299258,
"energy_per_atom": -6.34341240725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -474.49699258,
"band_gap": 0.2039999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0012806,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.091000Z",
"spacegroup": 230
},
{
"id": "mp-1043103",
"created_at": "2022-09-04T14:43:53.632567Z",
"structure_string": "Mg4 Fe4 Ni4 P8 O36\n1.0\n6.284473 0.000000 0.000000\n0.000000 7.247488 0.000000\n0.000000 0.000000 14.202428\nMg Fe Ni P O\n4 4 4 8 36\ndirect\n0.750000 0.409007 0.224002 Mg\n0.750000 0.090993 0.724002 Mg\n0.250000 0.590993 0.775998 Mg\n0.250000 0.909007 0.275998 Mg\n0.750000 0.854477 0.117830 Fe\n0.250000 0.145523 0.882170 Fe\n0.250000 0.354477 0.382170 Fe\n0.750000 0.645523 0.617830 Fe\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.250000 0.857555 0.070105 P\n0.750000 0.142445 0.929895 P\n0.750000 0.357555 0.429895 P\n0.250000 0.642445 0.570105 P\n0.750000 0.881432 0.303720 P\n0.250000 0.118568 0.696280 P\n0.250000 0.381432 0.196280 P\n0.750000 0.618568 0.803720 P\n0.460969 0.110272 0.638298 O\n0.960969 0.889728 0.361702 O\n0.539031 0.610272 0.861702 O\n0.039031 0.389728 0.138298 O\n0.539031 0.889728 0.361702 O\n0.039031 0.110272 0.638298 O\n0.460969 0.389728 0.138298 O\n0.960969 0.610272 0.861702 O\n0.250000 0.833408 0.521830 O\n0.750000 0.166592 0.478170 O\n0.750000 0.333408 0.978170 O\n0.250000 0.666592 0.021830 O\n0.750000 0.633522 0.049108 O\n0.250000 0.366478 0.950892 O\n0.250000 0.133522 0.450892 O\n0.750000 0.866478 0.549108 O\n0.750000 0.699925 0.242655 O\n0.250000 0.300075 0.757345 O\n0.250000 0.199925 0.257345 O\n0.750000 0.800075 0.742655 O\n0.062614 0.628098 0.640406 O\n0.562614 0.371902 0.359594 O\n0.937386 0.128098 0.859594 O\n0.437386 0.871902 0.140406 O\n0.937386 0.371902 0.359594 O\n0.437386 0.628098 0.640406 O\n0.062614 0.871902 0.140406 O\n0.562614 0.128098 0.859594 O\n0.750000 0.462455 0.727432 O\n0.250000 0.537545 0.272568 O\n0.250000 0.962455 0.772568 O\n0.750000 0.037545 0.227432 O\n0.750000 0.506777 0.503701 O\n0.250000 0.493223 0.496299 O\n0.250000 0.006777 0.996299 O\n0.750000 0.993223 0.003701 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Mg",
"Fe",
"Ni",
"P",
"O"
],
"chemical_system": "Fe-Mg-Ni-O-P",
"density": 3.5402925103450666,
"density_atomic": 0.0865703276183235,
"volume": 646.8729129326642,
"volume_molar": 6.956356670556658,
"formula_full": "Mg4 Fe4 Ni4 P8 O36",
"formula_reduced": "MgFeNiP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -413.27477575,
"energy_per_atom": -7.379906709821428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.35477575,
"band_gap": 0.2168999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0000016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.216000Z",
"spacegroup": 62
},
{
"id": "mp-1208102",
"created_at": "2022-09-04T14:43:53.633969Z",
"structure_string": "Tm12 Al20 O48\n1.0\n-6.010456 6.010456 6.010456\n6.010456 -6.010456 6.010456\n6.010456 6.010456 -6.010456\nTm Al O\n12 20 48\ndirect\n0.250000 0.375000 0.125000 Tm\n0.750000 0.625000 0.875000 Tm\n0.750000 0.125000 0.375000 Tm\n0.125000 0.250000 0.375000 Tm\n0.375000 0.750000 0.125000 Tm\n0.250000 0.875000 0.625000 Tm\n0.875000 0.750000 0.625000 Tm\n0.625000 0.250000 0.875000 Tm\n0.375000 0.125000 0.250000 Tm\n0.625000 0.875000 0.750000 Tm\n0.125000 0.375000 0.750000 Tm\n0.875000 0.625000 0.250000 Tm\n0.250000 0.625000 0.375000 Al\n0.750000 0.375000 0.625000 Al\n0.750000 0.875000 0.125000 Al\n0.375000 0.250000 0.625000 Al\n0.625000 0.750000 0.375000 Al\n0.250000 0.125000 0.875000 Al\n0.125000 0.750000 0.875000 Al\n0.875000 0.250000 0.125000 Al\n0.625000 0.375000 0.250000 Al\n0.375000 0.625000 0.750000 Al\n0.875000 0.125000 0.750000 Al\n0.125000 0.875000 0.250000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.477324 0.379862 0.298266 O\n0.522676 0.620138 0.701734 O\n0.581596 0.179059 0.201734 O\n0.918404 0.120138 0.597463 O\n0.298266 0.477324 0.379862 O\n0.320941 0.918404 0.298266 O\n0.418404 0.820941 0.798266 O\n0.081596 0.879862 0.402537 O\n0.701734 0.522676 0.620138 O\n0.679059 0.081596 0.701734 O\n0.022676 0.320941 0.902537 O\n0.201734 0.581596 0.179059 O\n0.120138 0.022676 0.201734 O\n0.977324 0.679059 0.097463 O\n0.798266 0.418404 0.820941 O\n0.879862 0.977324 0.798266 O\n0.597463 0.918404 0.120138 O\n0.179059 0.477324 0.597463 O\n0.402537 0.081596 0.879862 O\n0.820941 0.522676 0.402537 O\n0.902537 0.022676 0.320941 O\n0.379862 0.581596 0.902537 O\n0.097463 0.977324 0.679059 O\n0.620138 0.418404 0.097463 O\n0.379862 0.298266 0.477324 O\n0.581596 0.902537 0.379862 O\n0.620138 0.701734 0.522676 O\n0.418404 0.097463 0.620138 O\n0.120138 0.597463 0.918404 O\n0.022676 0.201734 0.120138 O\n0.879862 0.402537 0.081596 O\n0.977324 0.798266 0.879862 O\n0.320941 0.902537 0.022676 O\n0.918404 0.298266 0.320941 O\n0.679059 0.097463 0.977324 O\n0.081596 0.701734 0.679059 O\n0.179059 0.201734 0.581596 O\n0.477324 0.597463 0.179059 O\n0.820941 0.798266 0.418404 O\n0.522676 0.402537 0.820941 O\n0.298266 0.320941 0.918404 O\n0.701734 0.679059 0.081596 O\n0.201734 0.120138 0.022676 O\n0.798266 0.879862 0.977324 O\n0.902537 0.379862 0.581596 O\n0.097463 0.620138 0.418404 O\n0.597463 0.179059 0.477324 O\n0.402537 0.820941 0.522676 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Tm",
"Al",
"O"
],
"chemical_system": "Al-O-Tm",
"density": 6.375852466182961,
"density_atomic": 0.09211020079054176,
"volume": 868.5248681839234,
"volume_molar": 6.537973762205041,
"formula_full": "Tm12 Al20 O48",
"formula_reduced": "Tm3Al5O12",
"formula_anonymous": "A3B5C12",
"energy": -663.9045788,
"energy_per_atom": -8.298807235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -630.9285788,
"band_gap": 4.866099999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.321000Z",
"spacegroup": 230
},
{
"id": "mp-1205670",
"created_at": "2022-09-04T14:43:52.903205Z",
"structure_string": "Ba2 Pr1 Ta1 O6\n1.0\n0.000000 4.367449 4.367449\n4.367449 0.000000 4.367449\n4.367449 4.367449 0.000000\nBa Pr Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ta\n0.769679 0.230321 0.230321 O\n0.230321 0.769679 0.769679 O\n0.230321 0.769679 0.230321 O\n0.769679 0.230321 0.769679 O\n0.230321 0.230321 0.769679 O\n0.769679 0.769679 0.230321 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Pr",
"Ta",
"O"
],
"chemical_system": "Ba-O-Pr-Ta",
"density": 6.901747578754598,
"density_atomic": 0.06001868521705332,
"volume": 166.6147794446964,
"volume_molar": 10.033776545123164,
"formula_full": "Ba2 Pr1 Ta1 O6",
"formula_reduced": "Ba2PrTaO6",
"formula_anonymous": "ABC2D6",
"energy": -84.76449687,
"energy_per_atom": -8.476449687,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.64249687,
"band_gap": 3.3056,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.793000Z",
"spacegroup": 225
},
{
"id": "mp-1022803",
"created_at": "2022-09-04T14:43:55.958312Z",
"structure_string": "Co6 H6 C6 O24\n1.0\n5.111180 -8.852824 0.000000\n5.111180 8.852824 0.000000\n0.000000 0.000000 6.198296\nCo H C O\n6 6 6 24\ndirect\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.190108 0.639710 0.750000 H\n0.449603 0.809892 0.750000 H\n0.360290 0.550397 0.750000 H\n0.639710 0.449603 0.250000 H\n0.550397 0.190108 0.250000 H\n0.809892 0.360290 0.250000 H\n0.201812 0.763740 0.250000 C\n0.236260 0.438073 0.250000 C\n0.561927 0.798188 0.250000 C\n0.438073 0.201812 0.750000 C\n0.763740 0.561927 0.750000 C\n0.798188 0.236260 0.750000 C\n0.144968 0.703286 0.435051 O\n0.144968 0.703286 0.064949 O\n0.323098 0.894115 0.250000 O\n0.121756 0.528980 0.750000 O\n0.105885 0.428984 0.250000 O\n0.407224 0.878244 0.750000 O\n0.296714 0.441681 0.435051 O\n0.296714 0.441681 0.064949 O\n0.558319 0.855032 0.064949 O\n0.558319 0.855032 0.435051 O\n0.471020 0.592776 0.750000 O\n0.571016 0.676902 0.250000 O\n0.428984 0.323098 0.750000 O\n0.528980 0.407224 0.250000 O\n0.441681 0.144968 0.564949 O\n0.441681 0.144968 0.935051 O\n0.703286 0.558319 0.935051 O\n0.703286 0.558319 0.564949 O\n0.592776 0.121756 0.250000 O\n0.894115 0.571016 0.750000 O\n0.878244 0.471020 0.250000 O\n0.676902 0.105885 0.750000 O\n0.855032 0.296714 0.935051 O\n0.855032 0.296714 0.564949 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Co",
"H",
"C",
"O"
],
"chemical_system": "C-Co-H-O",
"density": 2.414751480809484,
"density_atomic": 0.0748762311959221,
"volume": 560.9256679880464,
"volume_molar": 8.042793639335812,
"formula_full": "Co6 H6 C6 O24",
"formula_reduced": "CoHCO4",
"formula_anonymous": "ABCD4",
"energy": -298.3199652,
"energy_per_atom": -7.102856314285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.0039652,
"band_gap": 0.1667,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0000651,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.621000Z",
"spacegroup": 176
},
{
"id": "mp-780263",
"created_at": "2022-09-04T14:43:58.185010Z",
"structure_string": "Ba24 Ge12 O48\n1.0\n6.150393 0.000000 0.000000\n0.000000 10.557755 0.000000\n0.000000 0.000000 23.155151\nBa Ge O\n24 12 48\ndirect\n0.788467 0.299275 0.997871 Ba\n0.288467 0.700725 0.002129 Ba\n0.281462 0.078412 0.054444 Ba\n0.763185 0.579199 0.110417 Ba\n0.244494 0.803988 0.169050 Ba\n0.735332 0.200925 0.164746 Ba\n0.234557 0.424573 0.220127 Ba\n0.734557 0.924573 0.279873 Ba\n0.235332 0.700925 0.335254 Ba\n0.744494 0.303988 0.330950 Ba\n0.263185 0.079199 0.389583 Ba\n0.781462 0.578412 0.445556 Ba\n0.788467 0.200725 0.497871 Ba\n0.288467 0.799275 0.502129 Ba\n0.281462 0.421588 0.554444 Ba\n0.763185 0.920801 0.610417 Ba\n0.244494 0.696012 0.669050 Ba\n0.735332 0.299075 0.664746 Ba\n0.234557 0.075427 0.720127 Ba\n0.734557 0.575427 0.779873 Ba\n0.235332 0.799075 0.835254 Ba\n0.744494 0.196012 0.830950 Ba\n0.263185 0.420801 0.889583 Ba\n0.781462 0.921588 0.945556 Ba\n0.253857 0.417488 0.072719 Ge\n0.779570 0.916857 0.094374 Ge\n0.243775 0.086268 0.240969 Ge\n0.743775 0.586268 0.259031 Ge\n0.279570 0.416857 0.405626 Ge\n0.753857 0.917488 0.427281 Ge\n0.253857 0.082512 0.572719 Ge\n0.779570 0.583143 0.594374 Ge\n0.243775 0.413732 0.740969 Ge\n0.743775 0.913732 0.759031 Ge\n0.279570 0.083143 0.905626 Ge\n0.753857 0.582512 0.927281 Ge\n0.681488 0.556250 0.000476 O\n0.822215 0.065008 0.057289 O\n0.981245 0.806524 0.070726 O\n0.518498 0.860021 0.073471 O\n0.470173 0.307377 0.081874 O\n0.011100 0.359631 0.107534 O\n0.320007 0.563556 0.108730 O\n0.308289 0.066468 0.166703 O\n0.811477 0.939970 0.169730 O\n0.679174 0.438217 0.224195 O\n0.989398 0.639416 0.224685 O\n0.530434 0.697220 0.247175 O\n0.030434 0.197220 0.252825 O\n0.489398 0.139416 0.275315 O\n0.179174 0.938217 0.275805 O\n0.311477 0.439970 0.330270 O\n0.808289 0.566468 0.333297 O\n0.820007 0.063556 0.391270 O\n0.511100 0.859631 0.392466 O\n0.970173 0.807377 0.418126 O\n0.018498 0.360021 0.426529 O\n0.481245 0.306524 0.429274 O\n0.322215 0.565008 0.442711 O\n0.181488 0.056250 0.499524 O\n0.681488 0.943750 0.500476 O\n0.822215 0.434992 0.557289 O\n0.981245 0.693476 0.570726 O\n0.518498 0.639979 0.573471 O\n0.470173 0.192623 0.581874 O\n0.011100 0.140369 0.607534 O\n0.320007 0.936444 0.608730 O\n0.308289 0.433532 0.666703 O\n0.811477 0.560030 0.669730 O\n0.679174 0.061783 0.724195 O\n0.989398 0.860584 0.724685 O\n0.530434 0.802780 0.747175 O\n0.030434 0.302780 0.752825 O\n0.489398 0.360584 0.775315 O\n0.179174 0.561783 0.775805 O\n0.311477 0.060030 0.830270 O\n0.808289 0.933532 0.833297 O\n0.820007 0.436444 0.891270 O\n0.511100 0.640369 0.892466 O\n0.970173 0.692623 0.918126 O\n0.018498 0.139979 0.926529 O\n0.481245 0.193476 0.929274 O\n0.322215 0.934992 0.942711 O\n0.181488 0.443750 0.999524 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"O"
],
"chemical_system": "Ba-Ge-O",
"density": 5.450773286047054,
"density_atomic": 0.05586724064760084,
"volume": 1503.5645044625503,
"volume_molar": 10.779377485253722,
"formula_full": "Ba24 Ge12 O48",
"formula_reduced": "Ba2GeO4",
"formula_anonymous": "AB2C4",
"energy": -577.58601909,
"energy_per_atom": -6.876024036785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.61001909,
"band_gap": 3.7979,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0157611,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.342000Z",
"spacegroup": 33
}
]
}