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=58",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=56",
"results": [
{
"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-1034893",
"created_at": "2022-09-04T14:47:02.407877Z",
"structure_string": "Mg14 Ti1 Ni1 O16\n1.0\n8.505859 0.000000 0.000000\n0.000000 8.639520 0.000000\n0.000000 0.000000 4.234557\nMg Ti Ni O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.240612 0.500000 Mg\n0.000000 0.759388 0.500000 Mg\n0.500000 0.247969 0.500000 Mg\n0.500000 0.752031 0.500000 Mg\n0.246745 0.000000 0.500000 Mg\n0.252502 0.500000 0.500000 Mg\n0.753255 0.000000 0.500000 Mg\n0.747498 0.500000 0.500000 Mg\n0.249628 0.243290 0.000000 Mg\n0.249628 0.756710 0.000000 Mg\n0.750372 0.243290 0.000000 Mg\n0.750372 0.756710 0.000000 Mg\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ni\n0.259959 0.000000 0.000000 O\n0.249090 0.500000 0.000000 O\n0.740041 0.000000 0.000000 O\n0.750910 0.500000 0.000000 O\n0.248521 0.250813 0.500000 O\n0.248521 0.749187 0.500000 O\n0.751479 0.250813 0.500000 O\n0.751479 0.749187 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 0.271314 0.000000 O\n0.000000 0.728686 0.000000 O\n0.500000 0.253226 0.000000 O\n0.500000 0.746774 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Ti",
"density": 3.7504029079161363,
"density_atomic": 0.1028334015202252,
"volume": 311.18293790667093,
"volume_molar": 5.856210794325976,
"formula_full": "Mg14 Ti1 Ni1 O16",
"formula_reduced": "Mg14TiNiO16",
"formula_anonymous": "ABC14D16",
"energy": -207.65706982,
"energy_per_atom": -6.489283431875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.12406982,
"band_gap": 0.6938999999999993,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.026000Z",
"spacegroup": 47
},
{
"id": "mp-1521999",
"created_at": "2022-09-04T14:47:01.890959Z",
"structure_string": "Na1 Eu1 Sb1 W1 O6\n1.0\n0.000000 -4.197264 -4.197264\n4.197264 0.000000 -4.197264\n4.197264 -4.197264 0.000000\nNa Eu Sb W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Eu\n-0.000000 -0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 W\n0.732716 0.267284 0.267284 O\n0.267284 0.732716 0.732716 O\n0.732716 0.267284 0.732716 O\n0.267284 0.732716 0.267284 O\n0.732716 0.732716 0.267284 O\n0.267284 0.267284 0.732716 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Eu",
"Sb",
"W",
"O"
],
"chemical_system": "Eu-Na-O-Sb-W",
"density": 6.473771206351507,
"density_atomic": 0.0676193738956706,
"volume": 147.88661035857743,
"volume_molar": 8.905939840986273,
"formula_full": "Na1 Eu1 Sb1 W1 O6",
"formula_reduced": "NaEuSbWO6",
"formula_anonymous": "ABCDE6",
"energy": -80.3164554,
"energy_per_atom": -8.03164554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.7564554,
"band_gap": 0.5583,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.299000Z",
"spacegroup": 216
},
{
"id": "mp-1245017",
"created_at": "2022-09-04T14:47:01.948368Z",
"structure_string": "Y40 O60\n1.0\n11.616158 0.386555 0.506774\n0.365349 11.599274 0.295162\n0.497634 0.304460 12.013442\nY O\n40 60\ndirect\n0.856638 0.258897 0.143142 Y\n0.958976 0.172545 0.762361 Y\n0.849921 0.953367 0.081230 Y\n0.254690 0.207059 0.272113 Y\n0.214403 0.774659 0.388451 Y\n0.622027 0.774614 0.217735 Y\n0.714390 0.763104 0.473332 Y\n0.494441 0.372625 0.764762 Y\n0.068968 0.439668 0.212903 Y\n0.205918 0.335721 0.734990 Y\n0.695260 0.203665 0.924557 Y\n0.134653 0.829041 0.092659 Y\n0.251307 0.607276 0.898495 Y\n0.748472 0.482052 0.647697 Y\n0.433853 0.104203 0.739980 Y\n0.659058 0.557804 0.931225 Y\n0.899246 0.931878 0.601954 Y\n0.776333 0.474990 0.363880 Y\n0.478574 0.829979 0.965696 Y\n0.498764 0.303292 0.474867 Y\n0.171073 0.147797 0.997426 Y\n0.990545 0.269582 0.456942 Y\n0.923803 0.393853 0.906025 Y\n0.173887 0.064929 0.559486 Y\n0.350032 0.331542 0.013223 Y\n0.472138 0.627159 0.456712 Y\n0.722677 0.200651 0.615826 Y\n0.558492 0.722299 0.712364 Y\n0.585718 0.360379 0.153487 Y\n0.952138 0.705621 0.326625 Y\n0.941862 0.624134 0.056905 Y\n0.373812 0.630395 0.154235 Y\n0.709523 0.916050 0.807555 Y\n0.289898 0.801035 0.649711 Y\n0.204415 0.496863 0.482688 Y\n0.490600 0.080025 0.180895 Y\n0.493576 0.981310 0.480634 Y\n0.978404 0.007462 0.343276 Y\n0.001324 0.626365 0.738961 Y\n0.041249 0.881623 0.838812 Y\n0.384287 0.716870 0.797814 O\n0.808803 0.801337 0.189665 O\n0.737913 0.007700 0.955304 O\n0.152591 0.360225 0.367345 O\n0.420245 0.285659 0.182865 O\n0.968212 0.809798 0.004441 O\n0.965124 0.411452 0.073530 O\n0.308952 0.761084 0.035246 O\n0.638878 0.633194 0.344386 O\n0.109549 0.981463 0.973970 O\n0.602629 0.367913 0.599191 O\n0.640957 0.745926 0.879203 O\n0.390998 0.460660 0.441566 O\n0.587858 0.193683 0.776811 O\n0.919281 0.076607 0.187558 O\n0.386884 0.722317 0.307841 O\n0.827254 0.358816 0.521302 O\n0.921274 0.330617 0.294947 O\n0.590370 0.527884 0.779278 O\n0.085381 0.855542 0.267695 O\n0.120772 0.114366 0.383698 O\n0.336356 0.999248 0.625490 O\n0.110689 0.487820 0.650750 O\n0.896651 0.103764 0.495597 O\n0.119325 0.620809 0.369063 O\n0.897939 0.563467 0.235213 O\n0.101717 0.640397 0.124659 O\n0.150174 0.885139 0.523452 O\n0.535951 0.344448 0.956714 O\n0.513989 0.944932 0.819569 O\n0.610440 0.890268 0.359204 O\n0.532376 0.910449 0.110883 O\n0.906677 0.808422 0.751724 O\n0.315291 0.507944 0.051723 O\n0.279883 0.663787 0.530478 O\n0.742815 0.414222 0.033550 O\n0.315363 0.193518 0.875234 O\n0.315656 0.441163 0.831788 O\n0.834058 0.545096 0.804577 O\n0.373475 0.278897 0.643526 O\n0.806458 0.304652 0.762014 O\n0.549359 0.642417 0.084728 O\n0.407228 0.100798 0.356636 O\n0.631523 0.363006 0.326242 O\n0.048910 0.009730 0.701389 O\n0.701860 0.854364 0.630569 O\n0.624579 0.617089 0.572744 O\n0.661370 0.187119 0.125707 O\n0.077661 0.266608 0.859177 O\n0.173907 0.291412 0.123039 O\n0.087406 0.233890 0.618796 O\n0.048417 0.556052 0.898732 O\n0.466765 0.796695 0.557597 O\n0.149739 0.739406 0.780020 O\n0.881089 0.203341 0.964357 O\n0.570020 0.124967 0.549548 O\n0.887579 0.857053 0.435127 O\n0.809879 0.059910 0.720170 O\n0.313054 0.092455 0.121443 O\n0.848465 0.611130 0.469279 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Y",
"O"
],
"chemical_system": "O-Y",
"density": 4.648936573103709,
"density_atomic": 0.061991414984944364,
"volume": 1613.126592194849,
"volume_molar": 9.714475401896498,
"formula_full": "Y40 O60",
"formula_reduced": "Y2O3",
"formula_anonymous": "A2B3",
"energy": -928.64530887,
"energy_per_atom": -9.2864530887,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -887.42530887,
"band_gap": 2.8130999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.603000Z",
"spacegroup": 1
},
{
"id": "mp-1223818",
"created_at": "2022-09-04T14:47:16.299690Z",
"structure_string": "K2 Na1 Cl3\n1.0\n2.170206 -3.758906 0.000000\n2.170206 3.758906 0.000000\n0.000000 0.000000 10.741720\nK Na Cl\n2 1 3\ndirect\n0.333333 0.666667 0.678799 K\n0.666667 0.333333 0.321201 K\n0.000000 0.000000 0.000000 Na\n0.333333 0.666667 0.142847 Cl\n0.666667 0.333333 0.857153 Cl\n0.000000 0.000000 0.500000 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"K",
"Na",
"Cl"
],
"chemical_system": "Cl-K-Na",
"density": 1.9665088123913121,
"density_atomic": 0.034236156419707696,
"volume": 175.25331776280123,
"volume_molar": 17.590002470409953,
"formula_full": "K2 Na1 Cl3",
"formula_reduced": "K2NaCl3",
"formula_anonymous": "AB2C3",
"energy": -22.24155931,
"energy_per_atom": -3.7069265516666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.39955931,
"band_gap": 4.9423,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.930000Z",
"spacegroup": 164
},
{
"id": "mp-608016",
"created_at": "2022-09-04T14:46:53.480793Z",
"structure_string": "Mg2 Fe4 O8\n1.0\n5.232235 0.001349 3.019759\n1.745353 4.932544 -3.019765\n-5.232237 -0.001353 3.019764\nMg Fe O\n2 4 8\ndirect\n0.375000 0.125000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.000000 0.500001 0.000000 Fe\n0.000000 0.999999 0.499999 Fe\n0.000000 0.499999 0.499999 Fe\n0.499999 0.500001 0.000001 Fe\n0.219365 0.739784 0.479579 O\n0.239796 0.260215 0.979580 O\n0.239784 0.719366 0.979582 O\n0.239784 0.260202 0.520419 O\n0.760216 0.280633 0.020418 O\n0.760216 0.739798 0.479582 O\n0.780635 0.260215 0.520421 O\n0.760205 0.739785 0.020420 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.261592748084419,
"density_atomic": 0.08982701349819915,
"volume": 155.8551203562019,
"volume_molar": 6.7041533782270655,
"formula_full": "Mg2 Fe4 O8",
"formula_reduced": "Mg(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -106.08033241,
"energy_per_atom": -7.5771666007142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.56033241,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.903000Z",
"spacegroup": 227
},
{
"id": "mp-18547",
"created_at": "2022-09-04T14:46:52.223549Z",
"structure_string": "Na4 Gd4 Ge4 O16\n1.0\n5.360624 0.000000 0.000000\n0.000000 6.603265 0.000000\n0.000000 0.000000 11.638519\nNa Gd Ge O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.500000 Na\n0.002116 0.750000 0.278258 Gd\n0.997884 0.250000 0.721742 Gd\n0.497884 0.750000 0.778258 Gd\n0.502116 0.250000 0.221742 Gd\n0.943273 0.250000 0.403572 Ge\n0.556727 0.250000 0.903572 Ge\n0.056727 0.750000 0.596428 Ge\n0.443273 0.750000 0.096428 Ge\n0.791978 0.455714 0.327783 O\n0.291978 0.544286 0.172217 O\n0.208022 0.955714 0.672217 O\n0.708022 0.044286 0.827783 O\n0.208022 0.544286 0.672217 O\n0.708022 0.455714 0.827783 O\n0.791978 0.044286 0.327783 O\n0.291978 0.955714 0.172217 O\n0.177818 0.750000 0.455381 O\n0.677818 0.250000 0.044619 O\n0.822182 0.250000 0.544619 O\n0.322182 0.750000 0.955381 O\n0.731626 0.750000 0.609354 O\n0.231626 0.250000 0.890646 O\n0.268374 0.250000 0.390646 O\n0.768374 0.750000 0.109354 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Na",
"Gd",
"Ge",
"O"
],
"chemical_system": "Gd-Ge-Na-O",
"density": 5.108913148994557,
"density_atomic": 0.0679651435382702,
"volume": 411.97588267041033,
"volume_molar": 8.860631268451629,
"formula_full": "Na4 Gd4 Ge4 O16",
"formula_reduced": "NaGdGeO4",
"formula_anonymous": "ABCD4",
"energy": -238.70635020000003,
"energy_per_atom": -8.525226792857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.7143502,
"band_gap": 3.3011000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0017193,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.998000Z",
"spacegroup": 62
},
{
"id": "mp-559145",
"created_at": "2022-09-04T14:47:02.052494Z",
"structure_string": "Al24 P24 O96\n1.0\n6.932818 -12.007993 0.000000\n6.932818 12.007993 0.000000\n0.000000 0.000000 20.197266\nAl P O\n24 24 96\ndirect\n0.563076 0.668172 0.326827 Al\n0.996568 0.227501 0.576068 Al\n0.230933 0.003432 0.576068 Al\n0.563076 0.894904 0.173173 Al\n0.996568 0.769067 0.923932 Al\n0.105096 0.436924 0.326827 Al\n0.668172 0.563076 0.826827 Al\n0.230933 0.227501 0.923932 Al\n0.227501 0.996568 0.076068 Al\n0.772499 0.769067 0.576068 Al\n0.772499 0.003432 0.923932 Al\n0.894904 0.331828 0.826827 Al\n0.668172 0.105096 0.673173 Al\n0.331828 0.436924 0.173173 Al\n0.436924 0.331828 0.673173 Al\n0.331828 0.894904 0.326827 Al\n0.894904 0.563076 0.673173 Al\n0.003432 0.772499 0.423932 Al\n0.436924 0.105096 0.826827 Al\n0.105096 0.668172 0.173173 Al\n0.769067 0.996568 0.423932 Al\n0.003432 0.230933 0.076068 Al\n0.769067 0.772499 0.076068 Al\n0.227501 0.230933 0.423932 Al\n0.003749 0.230831 0.920551 P\n0.104178 0.439506 0.170107 P\n0.996251 0.769169 0.079449 P\n0.895822 0.335328 0.670107 P\n0.335328 0.895822 0.170107 P\n0.772918 0.003749 0.079449 P\n0.769169 0.772918 0.920551 P\n0.439506 0.335328 0.829893 P\n0.769169 0.996251 0.579449 P\n0.230831 0.003749 0.420551 P\n0.895822 0.560494 0.829893 P\n0.230831 0.227082 0.079449 P\n0.560494 0.895822 0.329893 P\n0.227082 0.996251 0.920551 P\n0.772918 0.769169 0.420551 P\n0.664672 0.560494 0.670107 P\n0.227082 0.230831 0.579449 P\n0.560494 0.664672 0.170107 P\n0.335328 0.439506 0.329893 P\n0.003749 0.772918 0.579449 P\n0.439506 0.104178 0.670107 P\n0.104178 0.664672 0.329893 P\n0.996251 0.227082 0.420551 P\n0.664672 0.104178 0.829893 P\n0.308752 0.322361 0.125499 O\n0.677639 0.691248 0.374501 O\n0.459023 0.906509 0.348355 O\n0.910710 0.801731 0.589296 O\n0.308752 0.986391 0.374501 O\n0.240010 0.124393 0.096864 O\n0.691248 0.677639 0.874501 O\n0.004234 0.267208 0.992722 O\n0.593762 0.665189 0.242912 O\n0.540977 0.093491 0.651645 O\n0.322361 0.013609 0.874501 O\n0.737027 0.732792 0.492722 O\n0.691248 0.013609 0.625499 O\n0.406238 0.071427 0.742912 O\n0.459023 0.552513 0.151645 O\n0.757479 0.531901 0.658537 O\n0.093491 0.552513 0.348355 O\n0.240010 0.115617 0.403136 O\n0.242521 0.774422 0.158537 O\n0.317921 0.342212 0.374046 O\n0.342212 0.317921 0.874046 O\n0.540977 0.447487 0.848355 O\n0.262973 0.267208 0.507278 O\n0.267208 0.004234 0.492722 O\n0.891021 0.801731 0.910704 O\n0.986391 0.677639 0.625499 O\n0.013609 0.322361 0.374501 O\n0.013609 0.691248 0.125499 O\n0.108979 0.910710 0.410704 O\n0.910710 0.108979 0.910704 O\n0.093491 0.540977 0.151645 O\n0.657788 0.975710 0.374046 O\n0.875607 0.115617 0.096864 O\n0.682079 0.024290 0.874046 O\n0.665189 0.071427 0.757088 O\n0.225578 0.757479 0.341463 O\n0.322361 0.308752 0.625499 O\n0.267208 0.262973 0.007278 O\n0.242521 0.468099 0.341463 O\n0.531901 0.774422 0.341463 O\n0.198270 0.108979 0.589296 O\n0.665189 0.593762 0.742912 O\n0.884383 0.124393 0.403136 O\n0.759990 0.884383 0.596864 O\n0.089290 0.891021 0.089296 O\n0.089290 0.198270 0.410704 O\n0.995766 0.262973 0.492722 O\n0.342212 0.024290 0.625954 O\n0.198270 0.089290 0.910704 O\n0.884383 0.759990 0.096864 O\n0.906509 0.447487 0.651645 O\n0.801731 0.891021 0.410704 O\n0.225578 0.468099 0.158537 O\n0.447487 0.540977 0.348355 O\n0.334811 0.406238 0.257088 O\n0.732792 0.737027 0.992722 O\n0.334811 0.928573 0.242912 O\n0.975710 0.317921 0.625954 O\n0.552513 0.459023 0.651645 O\n0.677639 0.986391 0.125499 O\n0.406238 0.334811 0.757088 O\n0.004234 0.737027 0.507278 O\n0.986391 0.308752 0.874501 O\n0.801731 0.910710 0.089296 O\n0.875607 0.759990 0.403136 O\n0.891021 0.089290 0.589296 O\n0.468099 0.225578 0.658537 O\n0.593762 0.928573 0.257088 O\n0.115617 0.240010 0.903136 O\n0.757479 0.225578 0.841463 O\n0.928573 0.593762 0.757088 O\n0.108979 0.198270 0.089296 O\n0.071427 0.665189 0.257088 O\n0.262973 0.995766 0.992722 O\n0.447487 0.906509 0.151645 O\n0.124393 0.884383 0.903136 O\n0.024290 0.342212 0.125954 O\n0.071427 0.406238 0.242912 O\n0.995766 0.732792 0.007278 O\n0.906509 0.459023 0.848355 O\n0.124393 0.240010 0.596864 O\n0.115617 0.875607 0.596864 O\n0.975710 0.657788 0.874046 O\n0.317921 0.975710 0.125954 O\n0.774422 0.242521 0.658537 O\n0.732792 0.995766 0.507278 O\n0.657788 0.682079 0.125954 O\n0.737027 0.004234 0.007278 O\n0.024290 0.682079 0.374046 O\n0.682079 0.657788 0.625954 O\n0.774422 0.531901 0.841463 O\n0.531901 0.757479 0.158537 O\n0.552513 0.093491 0.848355 O\n0.759990 0.875607 0.903136 O\n0.928573 0.334811 0.742912 O\n0.468099 0.242521 0.841463 O\n",
"nsites": 144,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.4452722605767314,
"density_atomic": 0.042821284036228646,
"volume": 3362.8136857869517,
"volume_molar": 14.063428726016276,
"formula_full": "Al24 P24 O96",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -1142.35971053,
"energy_per_atom": -7.933053545347223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.40771053,
"band_gap": 5.662,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002884,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.388000Z",
"spacegroup": 163
},
{
"id": "mp-1221384",
"created_at": "2022-09-04T14:47:02.111387Z",
"structure_string": "Na4 Fe6 Sb2 O16\n1.0\n3.057890 0.000000 0.000000\n0.000000 9.473072 0.000000\n0.000000 0.000000 10.976316\nNa Fe Sb O\n4 6 2 16\ndirect\n0.000000 0.017567 0.846105 Na\n0.000000 0.504079 0.642485 Na\n0.500000 0.495921 0.142485 Na\n0.500000 0.982433 0.346105 Na\n0.000000 0.680832 0.400791 Fe\n0.000000 0.165474 0.099880 Fe\n0.500000 0.834526 0.599880 Fe\n0.500000 0.319168 0.900791 Fe\n0.000000 0.180665 0.625608 Fe\n0.500000 0.819335 0.125608 Fe\n0.000000 0.693899 0.886431 Sb\n0.500000 0.306101 0.386431 Sb\n0.000000 0.770676 0.719077 O\n0.000000 0.280529 0.782462 O\n0.500000 0.719471 0.282462 O\n0.500000 0.229324 0.219077 O\n0.000000 0.673099 0.065879 O\n0.000000 0.168028 0.424758 O\n0.500000 0.831972 0.924758 O\n0.500000 0.326901 0.565879 O\n0.000000 0.443632 0.348659 O\n0.000000 0.952366 0.156453 O\n0.500000 0.047634 0.656453 O\n0.500000 0.556368 0.848659 O\n0.000000 0.362662 0.017148 O\n0.000000 0.870352 0.484264 O\n0.500000 0.129648 0.984264 O\n0.500000 0.637338 0.517148 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Na",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Na-O-Sb",
"density": 4.838867465183792,
"density_atomic": 0.0880620381831056,
"volume": 317.9576645930017,
"volume_molar": 6.838520756785445,
"formula_full": "Na4 Fe6 Sb2 O16",
"formula_reduced": "Na2Fe3SbO8",
"formula_anonymous": "AB2C3D8",
"energy": -193.91693864,
"energy_per_atom": -6.925604951428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.38893864,
"band_gap": 1.2992,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 29.9957529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.237000Z",
"spacegroup": 31
},
{
"id": "mp-29835",
"created_at": "2022-09-04T14:47:02.125050Z",
"structure_string": "K8 Sn4 Te12\n1.0\n4.396131 -11.713516 0.000000\n4.396131 11.713516 0.000000\n0.000000 0.000000 8.837833\nK Sn Te\n8 4 12\ndirect\n0.077780 0.922220 0.000000 K\n0.422220 0.577780 0.500000 K\n0.922220 0.077780 0.000000 K\n0.577780 0.422220 0.500000 K\n0.234827 0.765173 0.000000 K\n0.734827 0.265173 0.500000 K\n0.265173 0.734827 0.500000 K\n0.765173 0.234827 0.000000 K\n0.415698 0.584302 0.000000 Sn\n0.084302 0.915698 0.500000 Sn\n0.584302 0.415698 0.000000 Sn\n0.915698 0.084302 0.500000 Sn\n0.335713 0.036832 0.686120 Te\n0.536832 0.835713 0.813880 Te\n0.164287 0.463168 0.186120 Te\n0.963168 0.664287 0.313880 Te\n0.664287 0.963168 0.313880 Te\n0.463168 0.164287 0.186120 Te\n0.835713 0.536832 0.813880 Te\n0.036832 0.335713 0.686120 Te\n0.832293 0.832293 0.667899 Te\n0.332293 0.332293 0.832101 Te\n0.667707 0.667707 0.167899 Te\n0.167707 0.167707 0.332101 Te\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Sn",
"Te"
],
"chemical_system": "K-Sn-Te",
"density": 4.230421557631976,
"density_atomic": 0.02636802213706269,
"volume": 910.1934106110214,
"volume_molar": 22.838803489683535,
"formula_full": "K8 Sn4 Te12",
"formula_reduced": "K2SnTe3",
"formula_anonymous": "AB2C3",
"energy": -84.21085506,
"energy_per_atom": -3.5087856275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.14685506,
"band_gap": 0.8307000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0035491,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.748000Z",
"spacegroup": 64
},
{
"id": "mp-5338",
"created_at": "2022-09-04T14:47:02.415014Z",
"structure_string": "Zn8 Se8 O24\n1.0\n6.351544 0.000000 0.000000\n0.000000 7.516500 0.000000\n0.000000 0.000000 12.076788\nZn Se O\n8 8 24\ndirect\n0.865928 0.391098 0.594977 Zn\n0.365928 0.608902 0.905023 Zn\n0.634072 0.891098 0.405023 Zn\n0.134072 0.108902 0.094977 Zn\n0.134072 0.608902 0.405023 Zn\n0.634072 0.391098 0.094977 Zn\n0.365928 0.108902 0.594977 Zn\n0.865928 0.891098 0.905023 Zn\n0.889211 0.962314 0.642933 Se\n0.389211 0.037686 0.857067 Se\n0.610789 0.462314 0.357067 Se\n0.110789 0.537686 0.142933 Se\n0.110789 0.037686 0.357067 Se\n0.610789 0.962314 0.142933 Se\n0.389211 0.537686 0.642933 Se\n0.889211 0.462314 0.857067 Se\n0.014913 0.656328 0.906420 O\n0.514913 0.343672 0.593580 O\n0.485087 0.156328 0.093580 O\n0.985087 0.843672 0.406420 O\n0.985087 0.343672 0.093580 O\n0.485087 0.656328 0.406420 O\n0.514913 0.843672 0.906420 O\n0.014913 0.156328 0.593580 O\n0.657811 0.472832 0.934619 O\n0.157811 0.527168 0.565381 O\n0.842189 0.972832 0.065381 O\n0.342189 0.027168 0.434619 O\n0.342189 0.527168 0.065381 O\n0.842189 0.472832 0.434619 O\n0.157811 0.027168 0.934619 O\n0.657811 0.972832 0.565381 O\n0.796821 0.034251 0.769007 O\n0.296821 0.965749 0.730993 O\n0.703179 0.534251 0.230993 O\n0.203179 0.465749 0.269007 O\n0.203179 0.965749 0.230993 O\n0.703179 0.034251 0.269007 O\n0.296821 0.465749 0.769007 O\n0.796821 0.534251 0.730993 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Zn",
"Se",
"O"
],
"chemical_system": "O-Se-Zn",
"density": 4.432244325961188,
"density_atomic": 0.06937669005650039,
"volume": 576.5625308359911,
"volume_molar": 8.680351794090447,
"formula_full": "Zn8 Se8 O24",
"formula_reduced": "ZnSeO3",
"formula_anonymous": "ABC3",
"energy": -216.89349255,
"energy_per_atom": -5.42233731375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.40549255,
"band_gap": 3.8162,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004377,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.166000Z",
"spacegroup": 61
},
{
"id": "mp-1206950",
"created_at": "2022-09-04T14:47:17.199789Z",
"structure_string": "Tb2 As3 Au1\n1.0\n8.381022 0.000000 0.000000\n0.000000 8.381022 0.000000\n0.000000 0.000000 37.018137\nTb As Au\n2 3 1\ndirect\n0.500000 0.500000 0.243239 Tb\n0.500000 0.500000 0.756761 Tb\n0.500000 0.500000 0.691128 As\n0.500000 0.500000 0.308872 As\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.500000 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Tb",
"As",
"Au"
],
"chemical_system": "As-Au-Tb",
"density": 0.4723097935982378,
"density_atomic": 0.002307505424681736,
"volume": 2600.2105719112465,
"volume_molar": 260.9805678281605,
"formula_full": "Tb2 As3 Au1",
"formula_reduced": "Tb2As3Au",
"formula_anonymous": "AB2C3",
"energy": -12.42981442,
"energy_per_atom": -2.0716357366666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.42981442,
"band_gap": 0.1272000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.955376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.372000Z",
"spacegroup": 123
}
]
}