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=formula_anonymous&page=104",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=102",
"results": [
{
"id": "mp-1100319",
"created_at": "2022-09-04T14:44:13.349796Z",
"structure_string": "Ni15 O16\n1.0\n9.840812 -2.973248 0.000000\n9.840812 2.973248 0.000000\n8.942492 0.000000 5.070860\nNi O\n15 16\ndirect\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.755553 0.246136 0.755553 Ni\n0.750242 0.750242 0.750242 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.755553 0.755553 0.246136 Ni\n0.249758 0.249758 0.249758 Ni\n0.753864 0.244447 0.244447 Ni\n0.244447 0.753864 0.244447 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.246136 0.755553 0.755553 Ni\n0.244447 0.244447 0.753864 Ni\n0.873203 0.375748 0.375748 O\n0.867554 0.867554 0.396526 O\n0.624971 0.624971 0.624971 O\n0.624252 0.126797 0.624252 O\n0.875018 0.875018 0.875018 O\n0.375748 0.375748 0.873203 O\n0.396526 0.867554 0.867554 O\n0.867554 0.396526 0.867554 O\n0.132446 0.603474 0.132446 O\n0.603474 0.132446 0.132446 O\n0.124982 0.124982 0.124982 O\n0.624252 0.624252 0.126797 O\n0.375748 0.873203 0.375748 O\n0.375029 0.375029 0.375029 O\n0.132446 0.132446 0.603474 O\n0.126797 0.624252 0.624252 O\n",
"nsites": 31,
"nelements": 2,
"elements": [
"Ni",
"O"
],
"chemical_system": "Ni-O",
"density": 6.359212670811757,
"density_atomic": 0.10446913704457687,
"volume": 296.7383561977001,
"volume_molar": 5.764516612624415,
"formula_full": "Ni15 O16",
"formula_reduced": "Ni15O16",
"formula_anonymous": "A15B16",
"energy": -201.59947912,
"energy_per_atom": -6.5032090038709685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.49247912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.194000Z",
"spacegroup": 166
},
{
"id": "mp-581457",
"created_at": "2022-09-04T14:48:16.967506Z",
"structure_string": "Rb30 Hg32\n1.0\n-8.606566 8.606566 9.332750\n8.606566 -8.606566 9.332750\n8.606566 8.606566 -9.332750\nRb Hg\n30 32\ndirect\n0.512769 0.518402 0.456681 Rb\n0.204020 0.977232 0.265855 Rb\n0.806089 0.762769 0.494367 Rb\n0.688166 0.454020 0.726788 Rb\n0.506731 0.711692 0.746262 Rb\n0.784569 0.489530 0.246262 Rb\n0.288308 0.034569 0.795039 Rb\n0.243821 0.243821 0.000000 Rb\n0.000000 0.000000 0.000000 Rb\n0.510470 0.756731 0.295039 Rb\n0.545980 0.272768 0.234145 Rb\n0.756179 0.756179 0.000000 Rb\n0.237231 0.731598 0.043319 Rb\n0.061721 0.056089 0.543319 Rb\n0.688279 0.193911 0.956681 Rb\n0.243269 0.538308 0.753738 Rb\n0.993821 0.493821 0.500000 Rb\n0.965431 0.760470 0.253738 Rb\n0.022768 0.288623 0.226788 Rb\n0.943911 0.487231 0.005633 Rb\n0.711377 0.938166 0.734145 Rb\n0.506179 0.006179 0.500000 Rb\n0.461692 0.215431 0.704961 Rb\n0.750000 0.250000 0.500000 Rb\n0.481598 0.938279 0.994367 Rb\n0.268402 0.311721 0.505633 Rb\n0.727232 0.961377 0.273212 Rb\n0.239530 0.493269 0.204961 Rb\n0.038623 0.311834 0.765855 Rb\n0.061834 0.795980 0.773212 Rb\n0.793494 0.540150 0.568070 Hg\n0.262060 0.752501 0.674547 Hg\n0.487940 0.497499 0.825452 Hg\n0.959169 0.217131 0.931525 Hg\n0.672046 0.662487 0.174547 Hg\n0.956506 0.709850 0.931930 Hg\n0.290150 0.222079 0.246656 Hg\n0.459850 0.027921 0.253344 Hg\n0.777921 0.024577 0.068070 Hg\n0.077008 0.762866 0.512790 Hg\n0.782869 0.714395 0.742038 Hg\n0.285605 0.027644 0.068475 Hg\n0.237134 0.749924 0.314141 Hg\n0.499924 0.685783 0.012790 Hg\n0.972079 0.225423 0.431930 Hg\n0.412487 0.737940 0.490441 Hg\n0.512866 0.500076 0.185859 Hg\n0.435783 0.922992 0.685859 Hg\n0.077954 0.587513 0.325452 Hg\n0.972356 0.040831 0.257962 Hg\n0.250076 0.564217 0.487210 Hg\n0.967131 0.535605 0.757962 Hg\n0.337513 0.512060 0.009559 Hg\n0.314217 0.327008 0.814141 Hg\n0.774577 0.206506 0.746656 Hg\n0.502501 0.327954 0.990441 Hg\n0.464395 0.222356 0.431525 Hg\n0.777644 0.209169 0.242038 Hg\n0.247499 0.922046 0.509559 Hg\n0.672992 0.487134 0.987210 Hg\n0.975423 0.043494 0.753344 Hg\n0.790831 0.032869 0.568475 Hg\n",
"nsites": 62,
"nelements": 2,
"elements": [
"Rb",
"Hg"
],
"chemical_system": "Hg-Rb",
"density": 5.394322517309715,
"density_atomic": 0.022421375846955444,
"volume": 2765.2183533785624,
"volume_molar": 26.858926058356655,
"formula_full": "Rb30 Hg32",
"formula_reduced": "Rb15Hg16",
"formula_anonymous": "A15B16",
"energy": -53.01478373,
"energy_per_atom": -0.8550771569354838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.01478373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.236266,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:56.550000Z",
"spacegroup": 88
},
{
"id": "mp-705519",
"created_at": "2022-09-04T14:39:10.624865Z",
"structure_string": "Ni15 O16\n1.0\n-4.201254 4.201254 4.201254\n4.201254 -4.201254 4.201254\n4.201254 4.201254 -4.201254\nNi O\n15 16\ndirect\n0.245918 0.754082 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.491835 0.245918 0.245918 Ni\n0.754082 0.000000 0.245918 Ni\n0.000000 0.754082 0.245918 Ni\n0.000000 0.500000 0.500000 Ni\n0.245918 0.491835 0.245918 Ni\n0.245918 0.245918 0.491835 Ni\n0.500000 0.000000 0.500000 Ni\n0.508165 0.754082 0.754082 Ni\n0.754082 0.754082 0.508165 Ni\n0.754082 0.508165 0.754082 Ni\n0.000000 0.245918 0.754082 Ni\n0.245918 0.000000 0.754082 Ni\n0.754082 0.245918 0.000000 Ni\n0.730841 0.730841 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.269159 0.269159 O\n0.269159 0.269159 0.000000 O\n0.269159 0.000000 0.269159 O\n0.500000 0.750000 0.250000 O\n0.500000 0.500000 0.500000 O\n0.750000 0.500000 0.250000 O\n0.750000 0.250000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.730841 0.730841 O\n0.250000 0.750000 0.500000 O\n0.250000 0.500000 0.750000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.000000 0.000000 O\n0.730841 0.000000 0.730841 O\n",
"nsites": 31,
"nelements": 2,
"elements": [
"Ni",
"O"
],
"chemical_system": "Ni-O",
"density": 6.361803161821139,
"density_atomic": 0.10451169362733027,
"volume": 296.6175259826941,
"volume_molar": 5.762169333389488,
"formula_full": "Ni15 O16",
"formula_reduced": "Ni15O16",
"formula_anonymous": "A15B16",
"energy": -201.24583164,
"energy_per_atom": -6.491801020645162,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.13883164,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9998899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.385000Z",
"spacegroup": 229
},
{
"id": "mp-1224936",
"created_at": "2022-09-04T14:40:59.071780Z",
"structure_string": "Fe15 O16\n1.0\n10.438133 -3.107630 0.000000\n10.438133 3.107630 0.000000\n9.512933 0.000000 5.302462\nFe O\n15 16\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.749248 0.749248 0.246832 Fe\n0.250752 0.250752 0.753168 Fe\n0.749248 0.246832 0.749248 Fe\n0.250752 0.753168 0.250752 Fe\n0.246832 0.749248 0.749248 Fe\n0.753168 0.250752 0.250752 Fe\n0.820217 0.820217 0.820217 Fe\n0.179783 0.179783 0.179783 Fe\n0.258646 0.258646 0.258646 Fe\n0.741354 0.741354 0.741354 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.881329 0.881329 0.881329 O\n0.375402 0.375402 0.375402 O\n0.126776 0.126776 0.625782 O\n0.628539 0.628539 0.115659 O\n0.126776 0.625782 0.126776 O\n0.628539 0.115659 0.628539 O\n0.625782 0.126776 0.126776 O\n0.115659 0.628539 0.628539 O\n0.624598 0.624598 0.624598 O\n0.118671 0.118671 0.118671 O\n0.371461 0.371461 0.884341 O\n0.873224 0.873224 0.374218 O\n0.371461 0.884341 0.371461 O\n0.873224 0.374218 0.873224 O\n0.884341 0.371461 0.371461 O\n0.374218 0.873224 0.873224 O\n",
"nsites": 31,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.279270051147933,
"density_atomic": 0.09011601980282216,
"volume": 344.0009897000486,
"volume_molar": 6.682652843719365,
"formula_full": "Fe15 O16",
"formula_reduced": "Fe15O16",
"formula_anonymous": "A15B16",
"energy": -250.68605314,
"energy_per_atom": -8.086646875483872,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.85405314,
"band_gap": 1.4826,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 61.9995819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.711000Z",
"spacegroup": 166
},
{
"id": "mp-673683",
"created_at": "2022-09-04T14:44:16.277926Z",
"structure_string": "Sn16 P15\n1.0\n4.663323 0.000000 0.000000\n-1.589550 -5.174562 0.000000\n-2.283990 0.387312 -36.785046\nSn P\n16 15\ndirect\n0.230018 0.637569 0.942136 Sn\n0.079454 0.749393 0.838041 Sn\n0.976749 0.950253 0.688426 Sn\n0.953327 0.003841 0.556144 Sn\n0.752594 0.160890 0.475780 Sn\n0.530622 0.224434 0.344084 Sn\n0.526258 0.473670 0.185015 Sn\n0.279176 0.517945 0.044895 Sn\n0.624054 0.314403 0.958216 Sn\n0.400515 0.339185 0.808331 Sn\n0.352770 0.558259 0.694240 Sn\n0.269801 0.600551 0.540182 Sn\n0.927569 0.724179 0.439055 Sn\n0.914849 0.899974 0.334734 Sn\n0.901037 0.110017 0.185968 Sn\n0.662795 0.187653 0.050647 Sn\n0.858901 0.335787 0.771269 P\n0.705051 0.926559 0.621136 P\n0.998336 0.539475 0.375814 P\n0.684402 0.015382 0.116837 P\n0.483661 0.575840 0.255543 P\n0.356276 0.540629 0.621916 P\n0.396625 0.037407 0.898336 P\n0.773059 0.315399 0.713974 P\n0.675816 0.061051 0.852842 P\n0.314517 0.505354 0.471331 P\n0.501242 0.241226 0.592499 P\n0.766064 0.342921 0.281625 P\n0.457952 0.622532 0.113974 P\n0.605758 0.845277 0.999171 P\n0.839502 0.967195 0.259593 P\n",
"nsites": 31,
"nelements": 2,
"elements": [
"Sn",
"P"
],
"chemical_system": "P-Sn",
"density": 4.42231838719379,
"density_atomic": 0.03492378436588194,
"volume": 887.6472170147974,
"volume_molar": 17.24366608414638,
"formula_full": "Sn16 P15",
"formula_reduced": "Sn16P15",
"formula_anonymous": "A15B16",
"energy": -136.96986334,
"energy_per_atom": -4.418382688387096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.96986334,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.5e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.816000Z",
"spacegroup": 1
},
{
"id": "mp-705551",
"created_at": "2022-09-04T14:46:10.078341Z",
"structure_string": "Fe15 O16\n1.0\n6.247103 0.000000 0.000000\n-0.009577 6.265315 0.000000\n-0.068644 -0.057780 8.767779\nFe O\n15 16\ndirect\n0.680595 0.259708 0.263576 Fe\n0.039511 0.212102 0.127048 Fe\n0.489943 0.496484 0.502989 Fe\n0.989648 0.568874 0.991604 Fe\n0.752016 0.753991 0.250546 Fe\n0.248296 0.761635 0.750748 Fe\n0.506146 0.996569 0.002994 Fe\n0.489792 0.999855 0.496907 Fe\n0.002212 0.006901 0.499087 Fe\n0.245429 0.249432 0.752003 Fe\n0.756875 0.246353 0.756234 Fe\n0.001082 0.495199 0.493502 Fe\n0.498516 0.501705 0.997699 Fe\n0.755845 0.760990 0.748065 Fe\n0.256327 0.747233 0.251720 Fe\n0.998377 0.487735 0.233661 O\n0.740829 0.725998 0.500778 O\n0.006315 0.967595 0.254002 O\n0.499799 0.014249 0.741923 O\n0.755433 0.248286 0.491158 O\n0.285997 0.250558 0.997660 O\n0.752148 0.264497 0.016053 O\n0.504123 0.528702 0.235693 O\n0.516550 0.503755 0.764054 O\n0.270571 0.730560 0.992159 O\n0.238838 0.750082 0.509165 O\n0.716010 0.741499 0.998341 O\n0.506240 0.991991 0.256993 O\n0.988279 0.996834 0.740895 O\n0.252908 0.267497 0.509650 O\n0.001683 0.491301 0.762823 O\n",
"nsites": 31,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.292031228843319,
"density_atomic": 0.09033385039886349,
"volume": 343.17146743022056,
"volume_molar": 6.666538328001755,
"formula_full": "Fe15 O16",
"formula_reduced": "Fe15O16",
"formula_anonymous": "A15B16",
"energy": -250.90615624,
"energy_per_atom": -8.093746975483871,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.07415624,
"band_gap": 0.6044000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 61.9995939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.658000Z",
"spacegroup": 1
},
{
"id": "mp-1216262",
"created_at": "2022-09-04T14:39:36.828194Z",
"structure_string": "Y16 Se16 F15\n1.0\n4.135858 0.000000 0.000000\n0.000000 10.022848 0.000000\n0.000000 3.419706 25.454161\nY Se F\n16 16 15\ndirect\n0.500000 0.400100 0.558900 Y\n0.000000 0.599768 0.441325 Y\n0.500000 0.316532 0.807612 Y\n0.000000 0.683957 0.192076 Y\n0.500000 0.062649 0.062169 Y\n0.000000 0.943058 0.939473 Y\n0.500000 0.984335 0.316273 Y\n0.000000 0.015208 0.684020 Y\n0.500000 0.898497 0.566022 Y\n0.000000 0.101425 0.434203 Y\n0.500000 0.819450 0.819243 Y\n0.000000 0.180852 0.181614 Y\n0.500000 0.567793 0.062485 Y\n0.000000 0.430851 0.937823 Y\n0.500000 0.482428 0.308930 Y\n0.000000 0.518192 0.691117 Y\n0.500000 0.540158 0.866585 Se\n0.000000 0.458804 0.133985 Se\n0.500000 0.626112 0.615808 Se\n0.000000 0.373867 0.384075 Se\n0.500000 0.332436 0.009832 Se\n0.000000 0.671109 0.990919 Se\n0.500000 0.796916 0.117577 Se\n0.000000 0.203506 0.881851 Se\n0.500000 0.161895 0.508708 Se\n0.000000 0.838072 0.491209 Se\n0.500000 0.709343 0.365620 Se\n0.000000 0.290721 0.634283 Se\n0.500000 0.246016 0.256517 Se\n0.000000 0.753872 0.743344 Se\n0.500000 0.078644 0.758234 Se\n0.000000 0.921752 0.241699 Se\n0.500000 0.150450 0.145462 F\n0.000000 0.849641 0.854076 F\n0.500000 0.981937 0.648014 F\n0.000000 0.018110 0.351892 F\n0.500000 0.458238 0.726651 F\n0.000000 0.541819 0.273290 F\n0.500000 0.900182 0.900257 F\n0.000000 0.097792 0.098669 F\n0.500000 0.623839 0.227423 F\n0.000000 0.376377 0.772481 F\n0.500000 0.551623 0.479685 F\n0.000000 0.448417 0.520204 F\n0.500000 0.069155 0.397804 F\n0.000000 0.930858 0.602085 F\n0.500000 0.989248 0.983473 F\n",
"nsites": 47,
"nelements": 3,
"elements": [
"Y",
"Se",
"F"
],
"chemical_system": "F-Se-Y",
"density": 4.675319518907599,
"density_atomic": 0.04454329169185156,
"volume": 1055.1532725767963,
"volume_molar": 13.519747937940672,
"formula_full": "Y16 Se16 F15",
"formula_reduced": "Y16Se16F15",
"formula_anonymous": "A15B16C16",
"energy": -326.12791259,
"energy_per_atom": -6.9388917572340425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.19791259,
"band_gap": 0.1477000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0014208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.781000Z",
"spacegroup": 6
},
{
"id": "mp-758418",
"created_at": "2022-09-04T14:47:26.038531Z",
"structure_string": "Tl16 O15 F17\n1.0\n7.868109 5.610102 0.000000\n-7.868109 5.610102 0.000000\n0.000000 5.597297 7.891163\nTl O F\n16 15 17\ndirect\n0.247764 0.000861 0.271301 Tl\n0.000861 0.247764 0.271301 Tl\n0.978402 0.978402 0.999149 Tl\n0.030913 0.530634 0.487225 Tl\n0.530634 0.030913 0.487225 Tl\n0.237869 0.237869 0.497805 Tl\n0.761699 0.012426 0.734641 Tl\n0.485531 0.770728 0.266126 Tl\n0.770728 0.485531 0.266126 Tl\n0.012426 0.761699 0.734641 Tl\n0.235578 0.503876 0.740098 Tl\n0.503876 0.235578 0.740098 Tl\n0.760175 0.262769 0.013360 Tl\n0.262769 0.760175 0.013360 Tl\n0.473509 0.473509 0.012365 Tl\n0.785649 0.785649 0.475334 Tl\n0.988321 0.988321 0.215717 O\n0.245080 0.245080 0.222925 O\n0.950753 0.950753 0.793297 O\n0.256019 0.013589 0.507056 O\n0.013589 0.256019 0.507056 O\n0.533195 0.028432 0.252734 O\n0.028432 0.533195 0.252734 O\n0.262565 0.531003 0.497909 O\n0.531003 0.262565 0.497909 O\n0.755900 0.998077 0.505426 O\n0.998077 0.755900 0.505426 O\n0.280718 0.804611 0.225919 O\n0.505235 0.983346 0.783698 O\n0.804611 0.280718 0.225919 O\n0.983346 0.505235 0.783698 O\n0.242516 0.008797 0.964320 F\n0.008797 0.242516 0.964320 F\n0.237325 0.237325 0.731332 F\n0.470616 0.470616 0.272270 F\n0.445744 0.445744 0.776952 F\n0.720311 0.998443 0.000548 F\n0.238728 0.507807 0.977219 F\n0.998443 0.720311 0.000548 F\n0.507807 0.238728 0.977219 F\n0.719505 0.719505 0.237148 F\n0.741492 0.525330 0.507955 F\n0.525330 0.741492 0.507955 F\n0.769049 0.278789 0.728025 F\n0.278789 0.769049 0.728025 F\n0.692748 0.692748 0.772330 F\n0.705761 0.481814 0.033128 F\n0.481814 0.705761 0.033128 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Tl",
"O",
"F"
],
"chemical_system": "F-O-Tl",
"density": 9.136644618417082,
"density_atomic": 0.06890156751614457,
"volume": 696.6459796252524,
"volume_molar": 8.74020864414867,
"formula_full": "Tl16 O15 F17",
"formula_reduced": "Tl16O15F17",
"formula_anonymous": "A15B16C17",
"energy": -220.37084344,
"energy_per_atom": -4.591059238333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.21184344,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.816000Z",
"spacegroup": 8
},
{
"id": "mp-758162",
"created_at": "2022-09-04T14:44:58.613007Z",
"structure_string": "Sr16 Ru15 O48\n1.0\n7.894973 0.000000 0.000000\n-0.003610 7.899519 0.000000\n-0.010721 -0.014541 16.142894\nSr Ru O\n16 15 48\ndirect\n0.249239 0.748306 0.126303 Sr\n0.270852 0.762613 0.615812 Sr\n0.729148 0.237387 0.384188 Sr\n0.750761 0.251694 0.873697 Sr\n0.264377 0.228095 0.383731 Sr\n0.249014 0.249869 0.874033 Sr\n0.750018 0.750817 0.874132 Sr\n0.737157 0.767903 0.383105 Sr\n0.262843 0.232097 0.616895 Sr\n0.735623 0.771905 0.616269 Sr\n0.249982 0.249183 0.125868 Sr\n0.750986 0.750131 0.125967 Sr\n0.750417 0.249414 0.125617 Sr\n0.724920 0.235938 0.616653 Sr\n0.275080 0.764062 0.383347 Sr\n0.249583 0.750586 0.874383 Sr\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.999987 0.999969 0.748356 Ru\n0.000013 0.000031 0.251644 Ru\n0.500000 0.000000 0.000000 Ru\n0.499653 0.000086 0.750232 Ru\n0.000071 0.500128 0.746166 Ru\n0.000000 0.500000 0.500000 Ru\n0.999929 0.499872 0.253834 Ru\n0.500347 0.999914 0.249768 Ru\n0.000000 0.500000 0.000000 Ru\n0.499936 0.499495 0.250742 Ru\n0.500000 0.500000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.500064 0.500505 0.749258 Ru\n0.962423 0.748230 0.499756 O\n0.952813 0.750413 0.750214 O\n0.952950 0.750796 0.249914 O\n0.954348 0.749768 0.999750 O\n0.000064 0.999321 0.125271 O\n0.004210 0.997331 0.624308 O\n0.999936 0.000679 0.874729 O\n0.995790 0.002669 0.375692 O\n0.250296 0.954591 0.249359 O\n0.249935 0.953512 0.000088 O\n0.250736 0.954704 0.752239 O\n0.750202 0.452356 0.746052 O\n0.239763 0.976275 0.498503 O\n0.751807 0.459605 0.504786 O\n0.749361 0.453550 0.246830 O\n0.749984 0.454184 0.002516 O\n0.047050 0.249204 0.750086 O\n0.037577 0.251770 0.500244 O\n0.047187 0.249587 0.249786 O\n0.045652 0.250232 0.000250 O\n0.500876 0.998215 0.877943 O\n0.992786 0.498369 0.874547 O\n0.501979 0.998780 0.366303 O\n0.983570 0.499146 0.376237 O\n0.499124 0.001785 0.122057 O\n0.016430 0.500854 0.623763 O\n0.498021 0.001220 0.633697 O\n0.007214 0.501631 0.125453 O\n0.454256 0.249788 0.249862 O\n0.453602 0.250189 0.998963 O\n0.474104 0.259739 0.499014 O\n0.455475 0.250018 0.752789 O\n0.749264 0.045296 0.247761 O\n0.750065 0.046488 0.999912 O\n0.749704 0.045409 0.750641 O\n0.760237 0.023725 0.501497 O\n0.248193 0.540395 0.495214 O\n0.250639 0.546450 0.753170 O\n0.250016 0.545816 0.997484 O\n0.249798 0.547644 0.253948 O\n0.490470 0.495649 0.625257 O\n0.492471 0.497078 0.124800 O\n0.507529 0.502922 0.875200 O\n0.509530 0.504351 0.374743 O\n0.544525 0.749982 0.247211 O\n0.545744 0.750212 0.750138 O\n0.546398 0.749811 0.001037 O\n0.525896 0.740261 0.500986 O\n",
"nsites": 79,
"nelements": 3,
"elements": [
"Sr",
"Ru",
"O"
],
"chemical_system": "O-Ru-Sr",
"density": 6.079457239773535,
"density_atomic": 0.07846832806618244,
"volume": 1006.775624598107,
"volume_molar": 7.674613322869265,
"formula_full": "Sr16 Ru15 O48",
"formula_reduced": "Sr16(Ru5O16)3",
"formula_anonymous": "A15B16C48",
"energy": -575.95612741,
"energy_per_atom": -7.290583891265823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -542.98012741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.8445025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.017000Z",
"spacegroup": 2
},
{
"id": "mp-758301",
"created_at": "2022-09-04T14:45:16.224358Z",
"structure_string": "La16 Mn15 O48\n1.0\n5.535847 0.000000 0.000000\n2.514814 12.163570 0.000000\n2.676404 0.621321 14.568546\nLa Mn O\n16 15 48\ndirect\n0.402456 0.142533 0.029770 La\n0.846605 0.089345 0.206459 La\n0.280790 0.031483 0.405299 La\n0.656911 0.404641 0.280987 La\n0.219536 0.467788 0.093150 La\n0.963533 0.208153 0.854164 La\n0.529367 0.281964 0.657952 La\n0.906922 0.656319 0.531337 La\n0.036467 0.791847 0.145836 La\n0.470633 0.718036 0.342048 La\n0.093078 0.343681 0.468663 La\n0.780464 0.532212 0.906850 La\n0.343089 0.595359 0.719013 La\n0.719210 0.968517 0.594701 La\n0.597544 0.857467 0.970230 La\n0.153395 0.910655 0.793541 La\n0.811664 0.312862 0.062520 Mn\n0.688749 0.186537 0.436413 Mn\n0.249846 0.249770 0.249618 Mn\n0.623985 0.625236 0.124858 Mn\n0.563418 0.063077 0.810676 Mn\n0.937850 0.436126 0.688716 Mn\n0.436582 0.936923 0.189324 Mn\n0.126148 0.123758 0.625251 Mn\n0.873852 0.876242 0.374749 Mn\n0.500000 0.500000 0.500000 Mn\n0.062150 0.563874 0.311284 Mn\n0.311251 0.813463 0.563587 Mn\n0.376015 0.374764 0.875142 Mn\n0.750154 0.750230 0.750382 Mn\n0.188336 0.687138 0.937480 Mn\n0.900647 0.173373 0.013229 O\n0.790707 0.039528 0.378466 O\n0.571584 0.258429 0.165434 O\n0.948039 0.628893 0.038683 O\n0.713716 0.457168 0.119504 O\n0.927742 0.245917 0.336979 O\n0.335247 0.085356 0.244893 O\n0.955446 0.138914 0.513586 O\n0.454992 0.635416 0.015728 O\n0.083784 0.262851 0.139069 O\n0.416715 0.236467 0.361355 O\n0.790349 0.607703 0.235671 O\n0.449010 0.130657 0.538701 O\n0.823376 0.506265 0.414699 O\n0.538190 0.790206 0.132584 O\n0.165512 0.414093 0.256141 O\n0.958488 0.711338 0.369949 O\n0.793197 0.118738 0.708385 O\n0.584753 0.335675 0.494797 O\n0.299042 0.621067 0.209604 O\n0.664396 0.989792 0.094280 O\n0.814277 0.022510 0.884091 O\n0.332170 0.514187 0.389413 O\n0.707508 0.889698 0.262414 O\n0.292492 0.110302 0.737586 O\n0.667830 0.485813 0.610587 O\n0.185723 0.977490 0.115909 O\n0.041512 0.288662 0.630051 O\n0.700958 0.378933 0.790396 O\n0.335604 0.010208 0.905720 O\n0.415247 0.664325 0.505203 O\n0.206803 0.881262 0.291615 O\n0.461810 0.209794 0.867416 O\n0.834488 0.585907 0.743859 O\n0.176624 0.493735 0.585301 O\n0.550990 0.869343 0.461299 O\n0.583285 0.763533 0.638645 O\n0.209651 0.392297 0.764329 O\n0.545008 0.364584 0.984272 O\n0.044554 0.861086 0.486414 O\n0.916216 0.737149 0.860931 O\n0.664753 0.914644 0.755107 O\n0.286284 0.542832 0.880496 O\n0.072258 0.754083 0.663021 O\n0.209293 0.960472 0.621534 O\n0.051961 0.371107 0.961317 O\n0.428416 0.741571 0.834566 O\n0.099353 0.826627 0.986771 O\n",
"nsites": 79,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.45696922464789,
"density_atomic": 0.08053149182281179,
"volume": 980.9826964812545,
"volume_molar": 7.477994786499331,
"formula_full": "La16 Mn15 O48",
"formula_reduced": "La16Mn15O48",
"formula_anonymous": "A15B16C48",
"energy": -690.1477148199999,
"energy_per_atom": -8.736047023037974,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.15171482,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 57.0012521,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.309000Z",
"spacegroup": 2
},
{
"id": "mp-863425",
"created_at": "2022-09-04T14:45:58.879380Z",
"structure_string": "La16 Mn15 O48\n1.0\n7.890785 0.000000 0.000000\n-0.013727 7.900464 0.000000\n-0.041125 -0.015180 15.780176\nLa Mn O\n16 15 48\ndirect\n0.275422 0.753274 0.881612 La\n0.265291 0.760327 0.374577 La\n0.734709 0.239673 0.625423 La\n0.724578 0.246726 0.118388 La\n0.742146 0.734185 0.625962 La\n0.248883 0.239588 0.120391 La\n0.239957 0.232131 0.626839 La\n0.724828 0.715213 0.116534 La\n0.760043 0.767869 0.373161 La\n0.275172 0.284787 0.883466 La\n0.257854 0.265815 0.374038 La\n0.751117 0.760412 0.879609 La\n0.768067 0.257481 0.372543 La\n0.758315 0.268721 0.879644 La\n0.231933 0.742519 0.627457 La\n0.241685 0.731279 0.120356 La\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500511 0.001213 0.750711 Mn\n0.499489 0.998787 0.249289 Mn\n0.000000 0.000000 0.000000 Mn\n0.999888 0.999568 0.246374 Mn\n0.500664 0.500907 0.748257 Mn\n0.000000 0.000000 0.500000 Mn\n0.000112 0.000432 0.753626 Mn\n0.500000 0.500000 0.500000 Mn\n0.499336 0.499093 0.251743 Mn\n0.000380 0.498351 0.750784 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.999620 0.501649 0.249216 Mn\n0.521390 0.749450 0.274343 O\n0.523926 0.751506 0.769484 O\n0.524599 0.766454 0.980469 O\n0.523739 0.751829 0.478372 O\n0.541759 0.962913 0.124955 O\n0.544355 0.967510 0.625319 O\n0.458241 0.037087 0.875045 O\n0.455645 0.032490 0.374681 O\n0.749125 0.478084 0.725481 O\n0.749168 0.477533 0.521507 O\n0.247949 0.971338 0.019362 O\n0.249315 0.975611 0.228400 O\n0.766645 0.469553 0.019688 O\n0.748433 0.474926 0.229871 O\n0.249418 0.976291 0.520866 O\n0.249349 0.977682 0.728670 O\n0.475401 0.233546 0.019531 O\n0.476074 0.248494 0.230516 O\n0.478610 0.250550 0.725657 O\n0.476261 0.248171 0.521628 O\n0.031603 0.957830 0.373380 O\n0.533472 0.461338 0.863872 O\n0.534364 0.452100 0.372880 O\n0.030227 0.946967 0.876620 O\n0.466528 0.538662 0.136128 O\n0.969773 0.053033 0.123380 O\n0.465636 0.547900 0.627120 O\n0.968397 0.042170 0.626620 O\n0.030433 0.249276 0.979668 O\n0.025204 0.250423 0.772226 O\n0.022787 0.251148 0.271634 O\n0.022662 0.249746 0.479417 O\n0.251567 0.525074 0.770129 O\n0.250875 0.521916 0.274519 O\n0.250832 0.522467 0.478493 O\n0.233355 0.530447 0.980312 O\n0.750651 0.022318 0.271330 O\n0.752051 0.028662 0.980638 O\n0.750582 0.023709 0.479134 O\n0.750685 0.024389 0.771600 O\n0.049243 0.470487 0.125080 O\n0.044283 0.467025 0.625311 O\n0.955717 0.532975 0.374689 O\n0.950757 0.529513 0.874920 O\n0.969567 0.750724 0.020332 O\n0.974796 0.749577 0.227774 O\n0.977213 0.748852 0.728366 O\n0.977338 0.750254 0.520583 O\n",
"nsites": 79,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.438807065057207,
"density_atomic": 0.08030497288557131,
"volume": 983.7497873583644,
"volume_molar": 7.4990882178381515,
"formula_full": "La16 Mn15 O48",
"formula_reduced": "La16Mn15O48",
"formula_anonymous": "A15B16C48",
"energy": -690.5007135499999,
"energy_per_atom": -8.740515361392404,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.50471355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 57.0001233,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.919000Z",
"spacegroup": 2
},
{
"id": "mp-772540",
"created_at": "2022-09-04T14:45:10.840134Z",
"structure_string": "La16 Mn15 O48\n1.0\n5.534025 0.000000 0.000000\n2.506905 12.172799 0.000000\n2.675014 0.590381 14.568988\nLa Mn O\n16 15 48\ndirect\n0.847121 0.090340 0.205342 La\n0.404288 0.143590 0.027254 La\n0.280620 0.032315 0.405371 La\n0.656231 0.404772 0.280455 La\n0.218551 0.467837 0.093733 La\n0.964140 0.207619 0.853199 La\n0.530080 0.281155 0.656994 La\n0.906605 0.656639 0.531604 La\n0.093395 0.343361 0.468396 La\n0.469920 0.718845 0.343006 La\n0.035860 0.792381 0.146801 La\n0.781449 0.532163 0.906267 La\n0.719380 0.967685 0.594629 La\n0.343769 0.595228 0.719545 La\n0.595712 0.856410 0.972746 La\n0.152879 0.909660 0.794658 La\n0.811316 0.313066 0.062414 Mn\n0.688595 0.186622 0.436222 Mn\n0.251038 0.249608 0.249945 Mn\n0.625818 0.625155 0.125113 Mn\n0.876636 0.874136 0.374439 Mn\n0.562807 0.063479 0.810190 Mn\n0.937719 0.436157 0.688624 Mn\n0.123364 0.125864 0.625561 Mn\n0.500000 0.500000 0.500000 Mn\n0.062281 0.563843 0.311376 Mn\n0.437193 0.936521 0.189810 Mn\n0.374182 0.374845 0.874887 Mn\n0.311405 0.813378 0.563778 Mn\n0.748962 0.750392 0.750055 Mn\n0.188684 0.686934 0.937586 Mn\n0.885397 0.160056 0.053645 O\n0.981449 0.300115 0.172835 O\n0.731499 0.475310 0.067232 O\n0.351606 0.102334 0.193986 O\n0.773999 0.021737 0.432805 O\n0.489760 0.310029 0.150547 O\n0.861898 0.683167 0.022486 O\n0.524583 0.199823 0.325150 O\n0.892948 0.574028 0.202501 O\n0.855520 0.174009 0.547744 O\n0.357144 0.670654 0.047782 O\n0.885246 0.067266 0.728473 O\n0.601692 0.351751 0.443116 O\n0.978442 0.728487 0.316187 O\n0.014093 0.195243 0.353956 O\n0.387558 0.567368 0.227748 O\n0.738956 0.947256 0.110266 O\n0.740313 0.557437 0.397615 O\n0.365566 0.181907 0.522181 O\n0.148687 0.397339 0.307055 O\n0.522190 0.773193 0.182097 O\n0.403431 0.078279 0.700038 O\n0.770276 0.451369 0.576766 O\n0.275081 0.949566 0.086819 O\n0.724919 0.050434 0.913181 O\n0.229724 0.548631 0.423234 O\n0.596569 0.921721 0.299962 O\n0.477810 0.226807 0.817903 O\n0.851313 0.602661 0.692945 O\n0.259687 0.442563 0.602385 O\n0.634434 0.818093 0.477819 O\n0.261044 0.052744 0.889734 O\n0.612442 0.432632 0.772252 O\n0.985907 0.804757 0.646044 O\n0.021558 0.271513 0.683813 O\n0.398308 0.648249 0.556884 O\n0.114754 0.932734 0.271527 O\n0.642856 0.329346 0.952218 O\n0.144480 0.825991 0.452256 O\n0.475417 0.800177 0.674850 O\n0.107052 0.425972 0.797499 O\n0.226001 0.978263 0.567195 O\n0.138102 0.316833 0.977514 O\n0.510240 0.689971 0.849453 O\n0.268501 0.524690 0.932768 O\n0.648394 0.897666 0.806014 O\n0.018551 0.699885 0.827165 O\n0.114603 0.839944 0.946355 O\n",
"nsites": 79,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.45400221587946,
"density_atomic": 0.08049448721057655,
"volume": 981.4336700267819,
"volume_molar": 7.481432541145157,
"formula_full": "La16 Mn15 O48",
"formula_reduced": "La16Mn15O48",
"formula_anonymous": "A15B16C48",
"energy": -690.13490481,
"energy_per_atom": -8.735884871012658,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -632.13890481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 57.0016176,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.399000Z",
"spacegroup": 2
}
]
}