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_stable&page=11542",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=11540",
"results": [
{
"id": "mp-862817",
"created_at": "2022-09-04T14:40:52.345339Z",
"structure_string": "Pa1 Hg1 Au2\n1.0\n0.000000 3.519697 3.519697\n3.519697 0.000000 3.519697\n3.519697 3.519697 0.000000\nPa Hg Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pa\n0.500000 0.500000 0.500000 Hg\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pa",
"Hg",
"Au"
],
"chemical_system": "Au-Hg-Pa",
"density": 15.719958442241763,
"density_atomic": 0.045868460255010096,
"volume": 87.20589219175044,
"volume_molar": 13.129153947002651,
"formula_full": "Pa1 Hg1 Au2",
"formula_reduced": "PaHgAu2",
"formula_anonymous": "ABC2",
"energy": -17.56853708,
"energy_per_atom": -4.39213427,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.56853708,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0288716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.151000Z",
"spacegroup": 225
},
{
"id": "mp-683965",
"created_at": "2022-09-04T14:40:53.063472Z",
"structure_string": "C72 F36\n1.0\n6.832479 -10.405781 0.000000\n6.832479 10.405781 0.000000\n-9.015397 0.000000 8.584035\nC F\n72 36\ndirect\n0.884741 0.224166 0.071055 C\n0.759296 0.133362 0.251089 C\n0.777971 0.948037 0.635548 C\n0.677482 0.677838 0.896075 C\n0.286092 0.407374 0.291671 C\n0.837866 0.609822 0.811742 C\n0.521020 0.318648 0.089104 C\n0.133362 0.251089 0.759296 C\n0.407374 0.291671 0.286092 C\n0.188258 0.162134 0.390178 C\n0.801196 0.699540 0.997477 C\n0.390178 0.188258 0.162134 C\n0.364779 0.373035 0.250051 C\n0.949729 0.212452 0.900125 C\n0.900125 0.949729 0.212452 C\n0.592627 0.708329 0.713908 C\n0.699540 0.997477 0.801196 C\n0.681352 0.910896 0.478980 C\n0.671540 0.957888 0.885990 C\n0.885990 0.671540 0.957888 C\n0.322162 0.103925 0.322518 C\n0.713908 0.592626 0.708329 C\n0.957888 0.885990 0.671540 C\n0.212452 0.900125 0.949729 C\n0.114010 0.328460 0.042112 C\n0.322518 0.322162 0.103925 C\n0.291671 0.286092 0.407374 C\n0.175936 0.825669 0.089969 C\n0.002523 0.198804 0.300460 C\n0.825669 0.089969 0.175936 C\n0.626965 0.749949 0.635221 C\n0.928945 0.115259 0.775834 C\n0.635548 0.777971 0.948037 C\n0.198804 0.300460 0.002523 C\n0.071055 0.884741 0.224166 C\n0.910896 0.478980 0.681352 C\n0.250051 0.364779 0.373035 C\n0.318648 0.089104 0.521020 C\n0.896075 0.677482 0.677838 C\n0.103925 0.322518 0.322162 C\n0.099875 0.050271 0.787548 C\n0.364452 0.222029 0.051963 C\n0.775834 0.928945 0.115259 C\n0.222029 0.051963 0.364452 C\n0.787548 0.099875 0.050271 C\n0.224166 0.071055 0.884741 C\n0.478980 0.681352 0.910896 C\n0.910031 0.824064 0.174331 C\n0.373035 0.250051 0.364779 C\n0.050271 0.787548 0.099875 C\n0.251089 0.759296 0.133362 C\n0.042112 0.114010 0.328460 C\n0.811742 0.837866 0.609822 C\n0.748911 0.240704 0.866638 C\n0.174331 0.910031 0.824064 C\n0.089104 0.521020 0.318648 C\n0.328460 0.042112 0.114010 C\n0.677838 0.896075 0.677482 C\n0.300460 0.002523 0.198804 C\n0.749949 0.635221 0.626965 C\n0.997477 0.801196 0.699540 C\n0.948037 0.635548 0.777971 C\n0.051963 0.364452 0.222029 C\n0.635221 0.626965 0.749949 C\n0.115259 0.775834 0.928945 C\n0.089969 0.175936 0.825669 C\n0.824064 0.174331 0.910031 C\n0.609822 0.811742 0.837866 C\n0.240704 0.866638 0.748911 C\n0.708329 0.713908 0.592626 C\n0.162134 0.390178 0.188258 C\n0.866638 0.748911 0.240704 C\n0.496357 0.665609 0.016422 F\n0.397703 0.959847 0.855662 F\n0.282068 0.320832 0.821144 F\n0.205943 0.879399 0.638912 F\n0.983578 0.503643 0.334391 F\n0.767539 0.373680 0.535673 F\n0.503643 0.334391 0.983578 F\n0.535673 0.767539 0.373680 F\n0.585432 0.253114 0.094570 F\n0.320832 0.821144 0.282068 F\n0.232461 0.626320 0.464327 F\n0.855662 0.397703 0.959847 F\n0.665609 0.016422 0.496357 F\n0.094570 0.585432 0.253114 F\n0.959847 0.855662 0.397703 F\n0.879399 0.638912 0.205943 F\n0.120601 0.361088 0.794057 F\n0.746886 0.905430 0.414568 F\n0.040153 0.144338 0.602297 F\n0.626320 0.464327 0.232461 F\n0.253114 0.094570 0.585432 F\n0.602297 0.040153 0.144338 F\n0.361088 0.794057 0.120601 F\n0.144338 0.602297 0.040153 F\n0.178856 0.717932 0.679168 F\n0.464327 0.232461 0.626320 F\n0.638912 0.205943 0.879399 F\n0.414568 0.746886 0.905430 F\n0.794057 0.120601 0.361088 F\n0.016422 0.496357 0.665609 F\n0.821144 0.282068 0.320832 F\n0.679168 0.178856 0.717932 F\n0.334391 0.983578 0.503643 F\n0.373680 0.535673 0.767539 F\n0.717932 0.679168 0.178856 F\n0.905430 0.414568 0.746886 F\n",
"nsites": 108,
"nelements": 2,
"elements": [
"C",
"F"
],
"chemical_system": "C-F",
"density": 2.106907917295483,
"density_atomic": 0.08848085142353633,
"volume": 1220.6030826153587,
"volume_molar": 6.806151458888518,
"formula_full": "C72 F36",
"formula_reduced": "C2F",
"formula_anonymous": "AB2",
"energy": -805.14992951,
"energy_per_atom": -7.455091939907407,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -788.51792951,
"band_gap": 2.0832,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007557,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.381000Z",
"spacegroup": 148
},
{
"id": "mp-977359",
"created_at": "2022-09-04T14:40:53.093744Z",
"structure_string": "Ca1 Sn1 Au2\n1.0\n0.000000 3.550626 3.550626\n3.550626 0.000000 3.550626\n3.550626 3.550626 0.000000\nCa Sn Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sn\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"Au"
],
"chemical_system": "Au-Ca-Sn",
"density": 10.252042286346063,
"density_atomic": 0.044680210328546535,
"volume": 89.52509333744942,
"volume_molar": 13.478317840756464,
"formula_full": "Ca1 Sn1 Au2",
"formula_reduced": "CaSnAu2",
"formula_anonymous": "ABC2",
"energy": -14.93259986,
"energy_per_atom": -3.733149965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.93259986,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.601000Z",
"spacegroup": 225
},
{
"id": "mp-567114",
"created_at": "2022-09-04T14:40:53.097794Z",
"structure_string": "Sr2 Bi4 Pd4\n1.0\n4.848863 0.000000 0.000000\n0.000000 4.956597 0.000000\n0.000000 0.419142 10.940921\nSr Bi Pd\n2 4 4\ndirect\n0.250000 0.740230 0.763322 Sr\n0.750000 0.259770 0.236678 Sr\n0.250000 0.791086 0.119529 Bi\n0.750000 0.208914 0.880471 Bi\n0.750000 0.749936 0.501609 Bi\n0.250000 0.250064 0.498391 Bi\n0.250000 0.758196 0.369607 Pd\n0.750000 0.241804 0.630393 Pd\n0.250000 0.309287 0.000033 Pd\n0.750000 0.690713 0.999967 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"Bi",
"Pd"
],
"chemical_system": "Bi-Pd-Sr",
"density": 9.073619959127447,
"density_atomic": 0.03802967328861737,
"volume": 262.9525613882434,
"volume_molar": 15.835373378825429,
"formula_full": "Sr2 Bi4 Pd4",
"formula_reduced": "Sr(BiPd)2",
"formula_anonymous": "AB2C2",
"energy": -45.65597888,
"energy_per_atom": -4.565597888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.65597888,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042122,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.781000Z",
"spacegroup": 11
},
{
"id": "mp-1211533",
"created_at": "2022-09-04T14:40:53.113183Z",
"structure_string": "K8 Y4 Cl20\n1.0\n8.057142 0.000000 0.000000\n0.000000 8.559672 0.000000\n0.000000 0.000000 13.052330\nK Y Cl\n8 4 20\ndirect\n0.533621 0.500151 0.825967 K\n0.466379 0.499849 0.174033 K\n0.033621 0.499849 0.674033 K\n0.466379 0.000151 0.174033 K\n0.966379 0.500151 0.325967 K\n0.533621 0.999849 0.825967 K\n0.966379 0.999849 0.325967 K\n0.033621 0.000151 0.674033 K\n0.573320 0.750000 0.502393 Y\n0.426680 0.250000 0.497607 Y\n0.073320 0.250000 0.997607 Y\n0.926680 0.750000 0.002393 Y\n0.830768 0.750000 0.804394 Cl\n0.169232 0.250000 0.195606 Cl\n0.330768 0.250000 0.695606 Cl\n0.669232 0.750000 0.304394 Cl\n0.365795 0.750000 0.664389 Cl\n0.634205 0.250000 0.335611 Cl\n0.865795 0.250000 0.835611 Cl\n0.134205 0.750000 0.164389 Cl\n0.911006 0.750000 0.513042 Cl\n0.088994 0.250000 0.486958 Cl\n0.411006 0.250000 0.986958 Cl\n0.588994 0.750000 0.013042 Cl\n0.653699 0.040325 0.580117 Cl\n0.346301 0.959675 0.419883 Cl\n0.153699 0.959675 0.919883 Cl\n0.346301 0.540325 0.419883 Cl\n0.846301 0.040325 0.080117 Cl\n0.653699 0.459675 0.580117 Cl\n0.846301 0.459675 0.080117 Cl\n0.153699 0.540325 0.919883 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Y",
"Cl"
],
"chemical_system": "Cl-K-Y",
"density": 2.541001942901381,
"density_atomic": 0.03554870560936868,
"volume": 900.1734226735547,
"volume_molar": 16.940534561722256,
"formula_full": "K8 Y4 Cl20",
"formula_reduced": "K2YCl5",
"formula_anonymous": "AB2C5",
"energy": -152.93441911,
"energy_per_atom": -4.7792005971875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.65441911,
"band_gap": 4.783200000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.370000Z",
"spacegroup": 62
},
{
"id": "mp-5426",
"created_at": "2022-09-04T14:40:53.265489Z",
"structure_string": "Er2 B6 Mo2\n1.0\n3.158502 0.000000 0.000000\n0.000000 5.417597 0.000000\n0.000000 1.384135 6.674155\nEr B Mo\n2 6 2\ndirect\n0.750000 0.823330 0.710169 Er\n0.250000 0.176670 0.289831 Er\n0.250000 0.581540 0.476063 B\n0.750000 0.418460 0.523937 B\n0.250000 0.587586 0.995428 B\n0.750000 0.412414 0.004572 B\n0.250000 0.916352 0.993108 B\n0.750000 0.083648 0.006892 B\n0.750000 0.689304 0.220742 Mo\n0.250000 0.310696 0.779258 Mo\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Er",
"B",
"Mo"
],
"chemical_system": "B-Er-Mo",
"density": 8.596989453735647,
"density_atomic": 0.08756203763551133,
"volume": 114.2047429460965,
"volume_molar": 6.8775703748101025,
"formula_full": "Er2 B6 Mo2",
"formula_reduced": "ErB3Mo",
"formula_anonymous": "ABC3",
"energy": -77.30192861,
"energy_per_atom": -7.730192861000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.30192861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.01e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.786000Z",
"spacegroup": 11
},
{
"id": "mp-1080475",
"created_at": "2022-09-04T14:40:53.402701Z",
"structure_string": "Zn2 Br4 N4\n1.0\n-3.922637 4.165116 4.211161\n3.922637 -4.165116 4.211161\n3.922637 4.165116 -4.211161\nZn Br N\n2 4 4\ndirect\n0.750000 0.117718 0.367718 Zn\n0.250000 0.882282 0.632282 Zn\n0.498454 0.742409 0.243955 Br\n0.501546 0.257591 0.756045 Br\n0.998454 0.754499 0.756045 Br\n0.001546 0.245501 0.243955 Br\n0.540681 0.266312 0.306993 N\n0.040681 0.733688 0.274369 N\n0.459319 0.733688 0.693007 N\n0.959319 0.266312 0.725631 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zn",
"Br",
"N"
],
"chemical_system": "Br-N-Zn",
"density": 3.0558207501333405,
"density_atomic": 0.03633565065843458,
"volume": 275.2118049021011,
"volume_molar": 16.573642279341108,
"formula_full": "Zn2 Br4 N4",
"formula_reduced": "Zn(BrN)2",
"formula_anonymous": "AB2C2",
"energy": -27.672312,
"energy_per_atom": -2.7672312000000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.228312,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000296,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.315000Z",
"spacegroup": 74
},
{
"id": "mp-1516196",
"created_at": "2022-09-04T14:40:53.435233Z",
"structure_string": "Na8 Pr4 W4 O24\n1.0\n8.413544 -0.000000 -0.000000\n0.000000 8.413544 0.000000\n-0.000000 0.000000 8.413544\nNa Pr W O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Na\n-0.000000 -0.000000 -0.000000 Na\n-0.000000 -0.000000 0.500000 Na\n-0.000000 0.500000 -0.000000 Na\n0.500000 -0.000000 -0.000000 Na\n0.500000 0.500000 -0.000000 Na\n0.500000 -0.000000 0.500000 Na\n-0.000000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Pr\n0.750000 0.250000 0.250000 Pr\n0.250000 0.750000 0.250000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.250000 0.250000 W\n0.250000 0.750000 0.750000 W\n0.750000 0.250000 0.750000 W\n0.750000 0.750000 0.250000 W\n0.211464 0.296576 0.474238 O\n0.211464 0.703424 0.525762 O\n0.788536 0.296576 0.525762 O\n0.788536 0.703424 0.474238 O\n0.296576 0.474238 0.211464 O\n0.703424 0.525762 0.211464 O\n0.296576 0.525762 0.788536 O\n0.703424 0.474238 0.788536 O\n0.474238 0.211464 0.296576 O\n0.525762 0.211464 0.703424 O\n0.525762 0.788536 0.296576 O\n0.474238 0.788536 0.703424 O\n0.288536 0.203424 0.025762 O\n0.288536 0.796576 0.974238 O\n0.711464 0.203424 0.974238 O\n0.711464 0.796576 0.025762 O\n0.203424 0.025762 0.288536 O\n0.796576 0.974238 0.288536 O\n0.203424 0.974238 0.711464 O\n0.796576 0.025762 0.711464 O\n0.025762 0.288536 0.203424 O\n0.974238 0.288536 0.796576 O\n0.974238 0.711464 0.203424 O\n0.025762 0.711464 0.796576 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Pr",
"W",
"O"
],
"chemical_system": "Na-O-Pr-W",
"density": 5.205134174502474,
"density_atomic": 0.06716191650198351,
"volume": 595.5756190908976,
"volume_molar": 8.966600528473823,
"formula_full": "Na8 Pr4 W4 O24",
"formula_reduced": "Na2PrWO6",
"formula_anonymous": "ABC2D6",
"energy": -296.73385890000003,
"energy_per_atom": -7.418346472500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.4938589,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999893,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.243000Z",
"spacegroup": 201
},
{
"id": "mp-1340624",
"created_at": "2022-09-04T14:40:53.449117Z",
"structure_string": "Ca4 Sb4 O12\n1.0\n8.156452 0.000000 0.000000\n0.000000 5.723962 0.000000\n0.000000 0.025987 5.924446\nCa Sb O\n4 4 12\ndirect\n0.250000 0.485189 0.442439 Ca\n0.750000 0.514811 0.557561 Ca\n0.250000 0.005461 0.949418 Ca\n0.750000 0.994539 0.050582 Ca\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.557865 0.711514 0.322814 O\n0.942697 0.828538 0.787289 O\n0.057865 0.288486 0.677186 O\n0.442697 0.171462 0.212711 O\n0.557303 0.828538 0.787289 O\n0.057303 0.171462 0.212711 O\n0.750000 0.115589 0.450448 O\n0.942135 0.711514 0.322814 O\n0.250000 0.619524 0.055380 O\n0.442135 0.288486 0.677186 O\n0.250000 0.884411 0.549552 O\n0.750000 0.380476 0.944620 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ca",
"Sb",
"O"
],
"chemical_system": "Ca-O-Sb",
"density": 5.038992705300844,
"density_atomic": 0.07230764608399705,
"volume": 276.59592149863045,
"volume_molar": 8.328497864533313,
"formula_full": "Ca4 Sb4 O12",
"formula_reduced": "CaSbO3",
"formula_anonymous": "ABC3",
"energy": -132.65029491,
"energy_per_atom": -6.632514745500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.40629491,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.066000Z",
"spacegroup": 11
},
{
"id": "mp-24757",
"created_at": "2022-09-04T14:40:53.078250Z",
"structure_string": "Al4 B4 P8 H20 N4 O36\n1.0\n8.484833 0.000000 0.000000\n0.000000 9.394884 0.000000\n0.000000 2.418748 9.242701\nAl B P H N O\n4 4 8 20 4 36\ndirect\n0.345288 0.703185 0.066647 Al\n0.845288 0.296815 0.433353 Al\n0.654712 0.296815 0.933353 Al\n0.154712 0.703185 0.566647 Al\n0.948608 0.835329 0.303184 B\n0.551392 0.835329 0.803184 B\n0.051392 0.164671 0.696816 B\n0.448608 0.164671 0.196816 B\n0.737300 0.086372 0.726274 P\n0.762700 0.086372 0.226274 P\n0.262700 0.913628 0.273726 P\n0.237300 0.913628 0.773726 P\n0.564515 0.427233 0.203972 P\n0.064515 0.572767 0.296028 P\n0.435485 0.572767 0.796028 P\n0.935485 0.427233 0.703972 P\n0.656612 0.775998 0.394044 H\n0.156612 0.224002 0.105956 H\n0.343388 0.224002 0.605956 H\n0.843388 0.775998 0.894044 H\n0.554732 0.643493 0.345019 H\n0.054732 0.356507 0.154981 H\n0.445268 0.356507 0.654981 H\n0.945268 0.643493 0.845019 H\n0.512594 0.685298 0.503893 H\n0.012594 0.314702 0.996107 H\n0.487406 0.314702 0.496107 H\n0.987406 0.685298 0.003893 H\n0.315084 0.401258 0.516330 H\n0.815084 0.598742 0.983670 H\n0.565479 0.885757 0.003722 H\n0.065479 0.114243 0.496278 H\n0.434521 0.114243 0.996278 H\n0.934521 0.885757 0.503722 H\n0.684916 0.598742 0.483670 H\n0.184916 0.401258 0.016330 H\n0.897881 0.675758 0.933552 N\n0.602119 0.675758 0.433552 N\n0.102119 0.324242 0.066448 N\n0.397881 0.324242 0.566448 N\n0.697971 0.917081 0.758996 O\n0.571655 0.692046 0.770506 O\n0.928345 0.692046 0.270506 O\n0.428345 0.307954 0.229494 O\n0.217741 0.842063 0.934527 O\n0.717741 0.157937 0.565473 O\n0.782259 0.157937 0.065473 O\n0.282259 0.842063 0.434527 O\n0.133822 0.842940 0.679273 O\n0.633822 0.157060 0.820727 O\n0.485747 0.576512 0.195721 O\n0.366178 0.842940 0.179273 O\n0.197971 0.082919 0.741004 O\n0.071655 0.307954 0.729494 O\n0.802029 0.917081 0.258996 O\n0.302029 0.082919 0.241004 O\n0.415008 0.917492 0.727464 O\n0.915008 0.082508 0.772536 O\n0.985747 0.423488 0.304279 O\n0.084992 0.917492 0.227464 O\n0.966406 0.804437 0.464026 O\n0.466406 0.195563 0.035974 O\n0.033594 0.195563 0.535974 O\n0.533594 0.804437 0.964026 O\n0.843907 0.422589 0.565974 O\n0.667371 0.392262 0.341015 O\n0.167371 0.607738 0.158985 O\n0.332629 0.607738 0.658985 O\n0.514253 0.423488 0.804279 O\n0.014253 0.576512 0.695721 O\n0.832629 0.392262 0.841015 O\n0.656093 0.422589 0.065974 O\n0.156093 0.577411 0.434026 O\n0.343907 0.577411 0.934026 O\n0.584992 0.082508 0.272536 O\n0.866178 0.157060 0.320727 O\n",
"nsites": 76,
"nelements": 6,
"elements": [
"Al",
"B",
"P",
"H",
"N",
"O"
],
"chemical_system": "Al-B-H-N-O-P",
"density": 2.369024369912713,
"density_atomic": 0.10315254972406185,
"volume": 736.772868952864,
"volume_molar": 5.838092006556816,
"formula_full": "Al4 B4 P8 H20 N4 O36",
"formula_reduced": "AlBP2H5NO9",
"formula_anonymous": "ABCD2E5F9",
"energy": -530.62718138,
"energy_per_atom": -6.981936597105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -504.4511813799999,
"band_gap": 5.068999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002409,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.951000Z",
"spacegroup": 14
},
{
"id": "mp-1196950",
"created_at": "2022-09-04T14:40:53.091015Z",
"structure_string": "Te4 Pb12 Cl16 O12\n1.0\n7.574988 0.000000 0.000000\n0.000000 8.631125 0.000000\n0.000000 0.000000 16.307111\nTe Pb Cl O\n4 12 16 12\ndirect\n0.154150 0.076297 0.020598 Te\n0.845850 0.576297 0.979402 Te\n0.345850 0.576297 0.520598 Te\n0.654150 0.076297 0.479402 Te\n0.707457 0.148018 0.976876 Pb\n0.292543 0.648018 0.023124 Pb\n0.792543 0.648018 0.476876 Pb\n0.207457 0.148018 0.523124 Pb\n0.952692 0.868852 0.188569 Pb\n0.047308 0.368852 0.811431 Pb\n0.547308 0.368852 0.688569 Pb\n0.452692 0.868852 0.311431 Pb\n0.940087 0.363391 0.183563 Pb\n0.059913 0.863391 0.816437 Pb\n0.559913 0.863391 0.683563 Pb\n0.440087 0.363391 0.316437 Pb\n0.602938 0.372891 0.105113 Cl\n0.397062 0.872891 0.894887 Cl\n0.897062 0.872891 0.605113 Cl\n0.102938 0.372891 0.394887 Cl\n0.633432 0.861533 0.098688 Cl\n0.366568 0.361533 0.901312 Cl\n0.866568 0.361533 0.598688 Cl\n0.133432 0.861533 0.401312 Cl\n0.752960 0.617791 0.283821 Cl\n0.247040 0.117791 0.716179 Cl\n0.747040 0.117791 0.783821 Cl\n0.252960 0.617791 0.216179 Cl\n0.754401 0.114284 0.282497 Cl\n0.245599 0.614284 0.717503 Cl\n0.745599 0.614284 0.782497 Cl\n0.254401 0.114284 0.217503 Cl\n0.953738 0.148934 0.081450 O\n0.046262 0.648934 0.918550 O\n0.546262 0.648934 0.581450 O\n0.453738 0.148934 0.418550 O\n0.011573 0.051736 0.925414 O\n0.988427 0.551736 0.074586 O\n0.488427 0.551736 0.425414 O\n0.511573 0.051736 0.574586 O\n0.133018 0.872152 0.063142 O\n0.866982 0.372152 0.936858 O\n0.366982 0.372152 0.563142 O\n0.633018 0.872152 0.436858 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Te",
"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pb-Te",
"density": 5.84996160550661,
"density_atomic": 0.04126922313010442,
"volume": 1066.169815246742,
"volume_molar": 14.592328866997898,
"formula_full": "Te4 Pb12 Cl16 O12",
"formula_reduced": "TePb3Cl4O3",
"formula_anonymous": "AB3C3D4",
"energy": -215.87386498,
"energy_per_atom": -4.906224204090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.80586498,
"band_gap": 3.2599,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009712,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.133000Z",
"spacegroup": 33
},
{
"id": "mp-1173088",
"created_at": "2022-09-04T14:40:53.096820Z",
"structure_string": "Ca10 Ta1 Ti8 Al1 Si10 O50\n1.0\n6.683737 0.000000 0.000000\n2.921053 6.506084 0.000000\n3.306891 0.004244 21.915708\nCa Ta Ti Al Si O\n10 1 8 1 10 50\ndirect\n0.165551 0.250317 0.668897 Ca\n0.634362 0.749130 0.731121 Ca\n0.765542 0.250138 0.468892 Ca\n0.234458 0.749862 0.531108 Ca\n0.365638 0.250870 0.268879 Ca\n0.834449 0.749683 0.331103 Ca\n0.978775 0.240644 0.068947 Ca\n0.435355 0.758604 0.130903 Ca\n0.564645 0.241396 0.869097 Ca\n0.021225 0.759356 0.931053 Ca\n0.500000 0.500000 0.000000 Ta\n0.099890 0.499941 0.800327 Ti\n0.099788 0.000369 0.799819 Ti\n0.699923 0.500021 0.599990 Ti\n0.699980 0.000010 0.600040 Ti\n0.300077 0.499979 0.400010 Ti\n0.300020 0.999990 0.399960 Ti\n0.900110 0.500059 0.199673 Ti\n0.900212 0.999631 0.200181 Ti\n0.500000 0.000000 0.000000 Al\n0.163757 0.749935 0.671887 Si\n0.635600 0.250075 0.728254 Si\n0.764032 0.750118 0.471819 Si\n0.235968 0.249882 0.528181 Si\n0.364400 0.749925 0.271746 Si\n0.836243 0.250065 0.328113 Si\n0.954847 0.756774 0.071465 Si\n0.434655 0.245888 0.128149 Si\n0.565345 0.754112 0.871851 Si\n0.045153 0.243226 0.928535 Si\n0.425661 0.405271 0.775323 O\n0.239718 0.885996 0.714203 O\n0.113633 0.250203 0.772508 O\n0.045671 0.614466 0.714276 O\n0.799235 0.093487 0.775067 O\n0.000756 0.905932 0.624821 O\n0.753957 0.385723 0.685862 O\n0.686243 0.749939 0.627479 O\n0.025674 0.405940 0.575112 O\n0.560082 0.114116 0.685758 O\n0.839787 0.885947 0.514228 O\n0.374265 0.594006 0.624920 O\n0.713739 0.250048 0.572520 O\n0.645822 0.614375 0.514227 O\n0.399206 0.094143 0.575164 O\n0.600794 0.905857 0.424836 O\n0.354178 0.385625 0.485773 O\n0.286261 0.749952 0.427480 O\n0.625735 0.405994 0.375080 O\n0.160213 0.114053 0.485772 O\n0.439918 0.885884 0.314242 O\n0.974326 0.594060 0.424888 O\n0.313757 0.250061 0.372521 O\n0.246043 0.614277 0.314138 O\n0.999244 0.094068 0.375179 O\n0.200765 0.906513 0.224933 O\n0.954329 0.385534 0.285724 O\n0.886367 0.749797 0.227492 O\n0.226548 0.404268 0.174888 O\n0.760282 0.114004 0.285797 O\n0.039593 0.885451 0.114199 O\n0.574339 0.594729 0.224677 O\n0.914195 0.249408 0.172513 O\n0.846352 0.613877 0.114205 O\n0.599337 0.092837 0.175007 O\n0.795459 0.907754 0.024323 O\n0.553294 0.385687 0.086137 O\n0.487177 0.755276 0.026959 O\n0.829968 0.403643 0.974705 O\n0.362286 0.113377 0.084309 O\n0.637714 0.886623 0.915691 O\n0.170032 0.596357 0.025295 O\n0.512823 0.244724 0.973041 O\n0.446706 0.614313 0.913863 O\n0.204541 0.092246 0.975677 O\n0.400663 0.907163 0.824993 O\n0.153648 0.386123 0.885795 O\n0.085805 0.750592 0.827487 O\n0.960407 0.114549 0.885801 O\n0.773452 0.595732 0.825112 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ca",
"Ta",
"Ti",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si-Ta-Ti",
"density": 3.6111282596138374,
"density_atomic": 0.08394512170268352,
"volume": 953.0035620574077,
"volume_molar": 7.17390199436388,
"formula_full": "Ca10 Ta1 Ti8 Al1 Si10 O50",
"formula_reduced": "Ca10TaTi8Al(SiO5)10",
"formula_anonymous": "ABC8D10E10F50",
"energy": -677.9454236500001,
"energy_per_atom": -8.474317795625002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -643.5954236500002,
"band_gap": 2.7784,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0400912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.018000Z",
"spacegroup": 2
}
]
}