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=79",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=77",
"results": [
{
"id": "mp-758522",
"created_at": "2022-09-04T14:43:54.094346Z",
"structure_string": "Mn13 Fe11 O32\n1.0\n3.012370 5.258840 0.000000\n-3.012370 5.258840 0.000000\n0.000000 3.326340 19.796844\nMn Fe O\n13 11 32\ndirect\n0.410150 0.410150 0.281349 Mn\n0.751967 0.751967 0.250205 Mn\n0.874592 0.874592 0.374396 Mn\n0.342625 0.342625 0.470178 Mn\n0.092516 0.092516 0.220230 Mn\n0.657375 0.657375 0.529822 Mn\n0.248033 0.248033 0.749795 Mn\n0.125408 0.125408 0.625604 Mn\n0.589850 0.589850 0.718651 Mn\n0.158658 0.158658 0.029368 Mn\n0.907484 0.907484 0.779770 Mn\n0.500000 0.500000 0.000000 Mn\n0.841342 0.841342 0.970632 Mn\n0.875445 0.370806 0.376635 Fe\n0.370806 0.875445 0.376635 Fe\n0.124555 0.629194 0.623365 Fe\n0.629194 0.124555 0.623365 Fe\n0.000000 0.000000 0.500000 Fe\n0.876126 0.376440 0.874650 Fe\n0.376440 0.876126 0.874650 Fe\n0.376880 0.376880 0.874357 Fe\n0.623120 0.623120 0.125643 Fe\n0.623560 0.123874 0.125350 Fe\n0.123874 0.623560 0.125350 Fe\n0.165590 0.711362 0.431288 O\n0.711362 0.165590 0.431288 O\n0.028099 0.591230 0.313732 O\n0.591230 0.028099 0.313732 O\n0.586185 0.586185 0.310631 O\n0.825469 0.825469 0.564458 O\n0.700687 0.700687 0.428038 O\n0.174531 0.174531 0.435542 O\n0.299313 0.299313 0.571962 O\n0.048716 0.048716 0.321736 O\n0.408770 0.971901 0.686268 O\n0.971901 0.408770 0.686268 O\n0.288638 0.834410 0.568712 O\n0.834410 0.288638 0.568712 O\n0.194178 0.194178 0.927824 O\n0.951284 0.951284 0.678264 O\n0.082968 0.082968 0.810700 O\n0.559781 0.559781 0.820253 O\n0.413815 0.413815 0.689369 O\n0.669661 0.669661 0.939326 O\n0.674166 0.220749 0.938471 O\n0.220749 0.674166 0.938471 O\n0.531124 0.078283 0.809409 O\n0.078283 0.531124 0.809409 O\n0.325834 0.779251 0.061529 O\n0.779251 0.325834 0.061529 O\n0.330339 0.330339 0.060674 O\n0.440219 0.440219 0.179747 O\n0.917032 0.917032 0.189300 O\n0.805822 0.805822 0.072176 O\n0.921717 0.468876 0.190591 O\n0.468876 0.921717 0.190591 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.872520815545395,
"density_atomic": 0.08928197712746908,
"volume": 627.2262532901578,
"volume_molar": 6.7450799744299,
"formula_full": "Mn13 Fe11 O32",
"formula_reduced": "Mn13Fe11O32",
"formula_anonymous": "A11B13C32",
"energy": -470.6570573799999,
"energy_per_atom": -8.404590310357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.17305738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 110.7731665,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.651000Z",
"spacegroup": 12
},
{
"id": "mp-758262",
"created_at": "2022-09-04T14:42:15.071263Z",
"structure_string": "Ga13 Fe11 O32\n1.0\n2.926946 5.188193 0.000000\n-2.926946 5.188193 0.000000\n0.000000 6.585624 19.837859\nGa Fe O\n13 11 32\ndirect\n0.498490 0.498490 0.249055 Ga\n0.746415 0.746415 0.124267 Ga\n0.809211 0.809211 0.277756 Ga\n0.192996 0.192996 0.217899 Ga\n0.691088 0.691088 0.969884 Ga\n0.308912 0.308912 0.030116 Ga\n0.190789 0.190789 0.722244 Ga\n0.253585 0.253585 0.875733 Ga\n0.501510 0.501510 0.750945 Ga\n0.807004 0.807004 0.782101 Ga\n0.313940 0.313940 0.527467 Ga\n0.686060 0.686060 0.472533 Ga\n0.000000 0.000000 0.500000 Ga\n0.759820 0.238538 0.121033 Fe\n0.238538 0.759820 0.121033 Fe\n0.000000 0.000000 0.000000 Fe\n0.242928 0.756048 0.625716 Fe\n0.240180 0.761462 0.878967 Fe\n0.761462 0.240180 0.878967 Fe\n0.751424 0.751424 0.625615 Fe\n0.756048 0.242928 0.625716 Fe\n0.243952 0.757072 0.374284 Fe\n0.248576 0.248576 0.374385 Fe\n0.757072 0.243952 0.374284 Fe\n0.856432 0.389604 0.185535 O\n0.384271 0.384271 0.188000 O\n0.626457 0.626457 0.065137 O\n0.868993 0.868993 0.182480 O\n0.630612 0.108065 0.064956 O\n0.143568 0.610396 0.814465 O\n0.108065 0.630612 0.064956 O\n0.891935 0.369388 0.935044 O\n0.389604 0.856432 0.185535 O\n0.382695 0.382695 0.690076 O\n0.876507 0.876507 0.937100 O\n0.131007 0.131007 0.817520 O\n0.123493 0.123493 0.062900 O\n0.373543 0.373543 0.934863 O\n0.615729 0.615729 0.812000 O\n0.118371 0.642635 0.561229 O\n0.610396 0.143568 0.814465 O\n0.859752 0.379124 0.690258 O\n0.369388 0.891935 0.935044 O\n0.379124 0.859752 0.690258 O\n0.623286 0.623286 0.566222 O\n0.873768 0.873768 0.687676 O\n0.376714 0.376714 0.433778 O\n0.617305 0.617305 0.309924 O\n0.121044 0.121044 0.560430 O\n0.140248 0.620876 0.309742 O\n0.642635 0.118371 0.561229 O\n0.620876 0.140248 0.309742 O\n0.881629 0.357365 0.438771 O\n0.357365 0.881629 0.438771 O\n0.878956 0.878956 0.439570 O\n0.126232 0.126232 0.312324 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ga",
"Fe",
"O"
],
"chemical_system": "Fe-Ga-O",
"density": 5.602235641966692,
"density_atomic": 0.09294636262638736,
"volume": 602.4980259324497,
"volume_molar": 6.479156999620254,
"formula_full": "Ga13 Fe11 O32",
"formula_reduced": "Ga13Fe11O32",
"formula_anonymous": "A11B13C32",
"energy": -401.08384129,
"energy_per_atom": -7.162211451607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.28384129,
"band_gap": 0.0020999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.9871367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.765000Z",
"spacegroup": 12
},
{
"id": "mp-760843",
"created_at": "2022-09-04T14:47:25.071774Z",
"structure_string": "Na11 Mn13 O32\n1.0\n2.997257 5.272324 0.000000\n-2.997257 5.272324 0.000000\n0.000000 4.213331 20.853542\nNa Mn O\n11 13 32\ndirect\n0.500000 0.500000 0.500000 Na\n0.291027 0.291027 0.647759 Na\n0.976290 0.976290 0.590042 Na\n0.708973 0.708973 0.352241 Na\n0.023710 0.023710 0.409958 Na\n0.463115 0.463115 0.095947 Na\n0.123094 0.123094 0.129910 Na\n0.785160 0.785160 0.159093 Na\n0.536885 0.536885 0.904053 Na\n0.214840 0.214840 0.840907 Na\n0.876906 0.876906 0.870090 Na\n0.637924 0.637924 0.620314 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.362076 0.362076 0.379686 Mn\n0.242853 0.747879 0.259582 Mn\n0.000000 0.500000 0.000000 Mn\n0.747879 0.242853 0.259582 Mn\n0.243347 0.243347 0.258760 Mn\n0.000000 0.000000 0.000000 Mn\n0.252121 0.757147 0.740418 Mn\n0.500000 0.000000 0.000000 Mn\n0.756653 0.756653 0.741240 Mn\n0.757147 0.252121 0.740418 Mn\n0.816906 0.377198 0.566137 O\n0.701482 0.701482 0.454844 O\n0.801597 0.801597 0.552526 O\n0.298518 0.298518 0.545156 O\n0.622802 0.183094 0.433863 O\n0.183094 0.622802 0.433863 O\n0.941707 0.398548 0.213761 O\n0.108875 0.528247 0.312925 O\n0.377198 0.816906 0.566137 O\n0.526922 0.526922 0.315924 O\n0.431276 0.431276 0.210985 O\n0.296901 0.296901 0.046935 O\n0.945095 0.945095 0.214035 O\n0.198403 0.198403 0.447474 O\n0.060563 0.060563 0.306264 O\n0.398548 0.941707 0.213761 O\n0.145319 0.704607 0.952672 O\n0.528247 0.108875 0.312925 O\n0.854681 0.295393 0.047328 O\n0.295393 0.854681 0.047328 O\n0.186277 0.186277 0.950065 O\n0.703099 0.703099 0.953065 O\n0.568724 0.568724 0.789015 O\n0.473078 0.473078 0.684076 O\n0.813723 0.813723 0.049935 O\n0.891125 0.471753 0.687075 O\n0.471753 0.891125 0.687075 O\n0.704607 0.145319 0.952672 O\n0.058293 0.601452 0.786239 O\n0.601452 0.058293 0.786239 O\n0.054905 0.054905 0.785965 O\n0.939437 0.939437 0.693736 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.7264888368264435,
"density_atomic": 0.08496736028545666,
"volume": 659.0766126176238,
"volume_molar": 7.087593094298792,
"formula_full": "Na11 Mn13 O32",
"formula_reduced": "Na11Mn13O32",
"formula_anonymous": "A11B13C32",
"energy": -396.46848844,
"energy_per_atom": -7.079794436428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.80048844,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.629039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.521000Z",
"spacegroup": 12
},
{
"id": "mp-1333722",
"created_at": "2022-09-04T14:42:49.209843Z",
"structure_string": "Mn13 Fe11 O32\n1.0\n-6.068018 0.000000 0.000000\n3.017417 5.376384 0.000000\n-0.087643 -2.823320 -20.158097\nMn Fe O\n13 11 32\ndirect\n0.094470 0.906637 0.281288 Mn\n0.746005 0.243620 0.249846 Mn\n0.125499 0.380040 0.375225 Mn\n0.155468 0.848626 0.469716 Mn\n0.404229 0.590137 0.219261 Mn\n0.844532 0.151374 0.530284 Mn\n0.253995 0.756380 0.750154 Mn\n0.874501 0.619960 0.624775 Mn\n0.905530 0.093363 0.718712 Mn\n0.348614 0.663174 0.031011 Mn\n0.595771 0.409863 0.780739 Mn\n0.000000 0.000000 0.000000 Mn\n0.651386 0.336826 0.968989 Mn\n0.624044 0.875524 0.375558 Fe\n0.627312 0.378598 0.374984 Fe\n0.375956 0.124476 0.624442 Fe\n0.372688 0.621402 0.625016 Fe\n0.500000 0.500000 0.500000 Fe\n0.122622 0.872796 0.874587 Fe\n0.121870 0.372985 0.874847 Fe\n0.624557 0.873372 0.874945 Fe\n0.375443 0.126628 0.125055 Fe\n0.878130 0.627015 0.125153 Fe\n0.877378 0.127204 0.125413 Fe\n0.322886 0.229241 0.433822 O\n0.346915 0.692046 0.438372 O\n0.902387 0.066283 0.310872 O\n0.931779 0.534460 0.319575 O\n0.473650 0.089424 0.316423 O\n0.221293 0.332899 0.566694 O\n0.816826 0.188455 0.426894 O\n0.778707 0.667101 0.433306 O\n0.183174 0.811545 0.573106 O\n0.434172 0.564008 0.323114 O\n0.068221 0.465540 0.680425 O\n0.097613 0.933717 0.689128 O\n0.653085 0.307954 0.561628 O\n0.677114 0.770759 0.566178 O\n0.304029 0.677764 0.927716 O\n0.565828 0.435992 0.676886 O\n0.976980 0.586888 0.814915 O\n0.944512 0.070153 0.821962 O\n0.526350 0.910576 0.683577 O\n0.268822 0.160620 0.935308 O\n0.818171 0.707722 0.929394 O\n0.825603 0.161013 0.935470 O\n0.420115 0.585554 0.813426 O\n0.429358 0.038796 0.820215 O\n0.181829 0.292278 0.070606 O\n0.174397 0.838987 0.064530 O\n0.731178 0.839380 0.064692 O\n0.055488 0.929847 0.178038 O\n0.023020 0.413112 0.185085 O\n0.695971 0.322236 0.072284 O\n0.570642 0.961204 0.179785 O\n0.579885 0.414446 0.186574 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.6471988931038295,
"density_atomic": 0.08515327506804167,
"volume": 657.6376534578762,
"volume_molar": 7.072118782498984,
"formula_full": "Mn13 Fe11 O32",
"formula_reduced": "Mn13Fe11O32",
"formula_anonymous": "A11B13C32",
"energy": -462.97383782,
"energy_per_atom": -8.267389961071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -394.48983782,
"band_gap": 0.4827000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.0528257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.501000Z",
"spacegroup": 2
},
{
"id": "mp-762538",
"created_at": "2022-09-04T14:46:39.781522Z",
"structure_string": "Mn13 Fe11 O32\n1.0\n-6.128377 0.000000 0.000000\n3.055062 5.334437 0.000000\n2.964101 -1.681128 -20.071671\nMn Fe O\n13 11 32\ndirect\n0.189209 0.597249 0.282264 Mn\n0.499545 0.247855 0.249626 Mn\n0.750863 0.629112 0.375389 Mn\n0.312628 0.660101 0.468245 Mn\n0.810816 0.898052 0.217987 Mn\n0.687372 0.339899 0.531755 Mn\n0.500455 0.752145 0.750374 Mn\n0.249137 0.370888 0.624611 Mn\n0.810791 0.402751 0.717736 Mn\n0.694927 0.844355 0.031609 Mn\n0.189184 0.101948 0.782013 Mn\n0.000000 0.500000 0.000000 Mn\n0.305073 0.155645 0.968391 Mn\n0.753933 0.130230 0.375229 Fe\n0.250102 0.131408 0.374996 Fe\n0.246067 0.869770 0.624771 Fe\n0.749898 0.868592 0.625004 Fe\n0.000000 0.000000 0.500000 Fe\n0.248409 0.632196 0.875054 Fe\n0.748446 0.627526 0.875114 Fe\n0.743360 0.127778 0.874902 Fe\n0.256640 0.872222 0.125098 Fe\n0.251554 0.372474 0.124886 Fe\n0.751591 0.367804 0.124946 Fe\n0.095455 0.824110 0.432128 O\n0.660225 0.827299 0.433024 O\n0.846831 0.434888 0.318803 O\n0.406571 0.439300 0.319951 O\n0.396519 0.983665 0.311809 O\n0.893805 0.722507 0.563584 O\n0.602746 0.278853 0.429136 O\n0.106195 0.277493 0.436416 O\n0.397254 0.721147 0.570864 O\n0.897510 0.975360 0.320362 O\n0.593429 0.560700 0.680049 O\n0.153169 0.565112 0.681197 O\n0.339775 0.172701 0.566976 O\n0.904545 0.175890 0.567872 O\n0.613153 0.808322 0.927758 O\n0.102490 0.024640 0.679638 O\n0.395940 0.487041 0.813177 O\n0.884168 0.447691 0.821969 O\n0.603481 0.016335 0.688191 O\n0.098738 0.772386 0.936039 O\n0.098516 0.334261 0.935493 O\n0.636616 0.324677 0.928637 O\n0.847295 0.929320 0.818751 O\n0.391207 0.927380 0.818450 O\n0.901484 0.665739 0.064507 O\n0.363384 0.675323 0.071363 O\n0.901262 0.227614 0.063961 O\n0.115832 0.552309 0.178031 O\n0.604060 0.512959 0.186823 O\n0.386847 0.191678 0.072242 O\n0.608793 0.072620 0.181550 O\n0.152705 0.070680 0.181249 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.657580146919481,
"density_atomic": 0.08534349670091113,
"volume": 656.1718486442347,
"volume_molar": 7.0563557772946375,
"formula_full": "Mn13 Fe11 O32",
"formula_reduced": "Mn13Fe11O32",
"formula_anonymous": "A11B13C32",
"energy": -474.20310842,
"energy_per_atom": -8.467912650357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.71910842,
"band_gap": 0.2907000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.0002428,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.217000Z",
"spacegroup": 2
},
{
"id": "mp-531021",
"created_at": "2022-09-04T14:48:27.511292Z",
"structure_string": "Li11 Mn13 O32\n1.0\n5.833048 5.881996 0.000000\n-5.833048 5.881996 0.000000\n0.000000 5.784373 8.286199\nLi Mn O\n11 13 32\ndirect\n0.428471 0.428471 0.885041 Li\n0.929090 0.929090 0.880089 Li\n0.176650 0.681833 0.378673 Li\n0.752189 0.247811 0.000000 Li\n0.823350 0.318167 0.621327 Li\n0.000000 0.000000 0.500000 Li\n0.681833 0.176650 0.378673 Li\n0.070910 0.070910 0.119911 Li\n0.247811 0.752189 0.000000 Li\n0.318167 0.823350 0.621327 Li\n0.571529 0.571529 0.114959 Li\n0.751053 0.751053 0.502929 Mn\n0.623368 0.878208 0.247835 Mn\n0.500000 0.500000 0.500000 Mn\n0.121792 0.376632 0.752165 Mn\n0.248947 0.248947 0.497071 Mn\n0.125509 0.375167 0.249196 Mn\n0.500000 0.000000 0.000000 Mn\n0.624833 0.874491 0.750804 Mn\n0.376632 0.121792 0.752165 Mn\n0.878208 0.623368 0.247835 Mn\n0.000000 0.500000 0.000000 Mn\n0.874491 0.624833 0.750804 Mn\n0.375167 0.125509 0.249196 Mn\n0.852691 0.852691 0.264887 O\n0.517717 0.739098 0.488158 O\n0.628289 0.628289 0.267034 O\n0.371711 0.371711 0.732966 O\n0.013306 0.279928 0.977049 O\n0.260902 0.482283 0.511842 O\n0.147309 0.147309 0.735113 O\n0.898618 0.393419 0.749135 O\n0.357711 0.357711 0.260840 O\n0.032146 0.260366 0.481514 O\n0.720072 0.986694 0.022951 O\n0.493260 0.220092 0.019962 O\n0.143755 0.143755 0.252540 O\n0.391610 0.893163 0.238006 O\n0.608390 0.106837 0.761994 O\n0.856245 0.856245 0.747460 O\n0.967854 0.739634 0.518486 O\n0.739634 0.967854 0.518486 O\n0.506740 0.779908 0.980038 O\n0.279928 0.013306 0.977049 O\n0.642289 0.642289 0.739160 O\n0.393419 0.898618 0.749135 O\n0.101382 0.606581 0.250865 O\n0.220092 0.493260 0.019962 O\n0.739098 0.517717 0.488158 O\n0.986694 0.720072 0.022951 O\n0.893163 0.391610 0.238006 O\n0.106837 0.608390 0.761994 O\n0.779908 0.506740 0.980038 O\n0.482283 0.260902 0.511842 O\n0.606581 0.101382 0.250865 O\n0.260366 0.032146 0.481514 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8039079340230963,
"density_atomic": 0.09848779112311952,
"volume": 568.5983954091776,
"volume_molar": 6.114606380471795,
"formula_full": "Li11 Mn13 O32",
"formula_reduced": "Li11Mn13O32",
"formula_anonymous": "A11B13C32",
"energy": -412.59899564,
"energy_per_atom": -7.367839207857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.93099564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:18.255000Z",
"spacegroup": 12
},
{
"id": "mp-530435",
"created_at": "2022-09-04T14:43:40.290832Z",
"structure_string": "Ti11 Fe13 O36\n1.0\n5.156001 0.000000 0.000000\n-2.568497 4.967139 0.000000\n-0.065688 -1.498951 25.566949\nTi Fe O\n11 13 36\ndirect\n0.475507 0.946605 0.943481 Ti\n0.816924 0.609138 0.773565 Ti\n0.861811 0.730743 0.640844 Ti\n0.145798 0.281394 0.859294 Ti\n0.122145 0.269777 0.607873 Ti\n0.197993 0.393715 0.473338 Ti\n0.530583 0.052616 0.308839 Ti\n0.855499 0.720783 0.142930 Ti\n0.139868 0.277453 0.357220 Ti\n0.470428 0.946671 0.190580 Ti\n0.821474 0.617521 0.025284 Ti\n0.188212 0.379297 0.977107 Fe\n0.533333 0.057966 0.809586 Fe\n0.855601 0.713724 0.893270 Fe\n0.191252 0.384239 0.725646 Fe\n0.472664 0.952233 0.691994 Fe\n0.473175 0.951836 0.440529 Fe\n0.527260 0.046156 0.557359 Fe\n0.797958 0.609561 0.523141 Fe\n0.811567 0.614177 0.274188 Fe\n0.861579 0.716752 0.393156 Fe\n0.139723 0.284657 0.107353 Fe\n0.190364 0.385396 0.226082 Fe\n0.530722 0.053002 0.058885 Fe\n0.864738 0.089319 0.920368 O\n0.320840 0.013918 0.877385 O\n0.483254 0.224303 0.985039 O\n0.887197 0.423292 0.841186 O\n0.041048 0.688864 0.962930 O\n0.215220 0.774973 0.762521 O\n0.398184 0.553910 0.903497 O\n0.660231 0.665809 0.709164 O\n0.796181 0.885302 0.818896 O\n0.185818 0.085835 0.671916 O\n0.369120 0.339054 0.797910 O\n0.553338 0.440426 0.598195 O\n0.757917 0.246640 0.744953 O\n0.996088 0.341765 0.543005 O\n0.107286 0.550549 0.650985 O\n0.537591 0.761509 0.506578 O\n0.715855 0.998142 0.626137 O\n0.929568 0.120605 0.427593 O\n0.077322 0.890397 0.575558 O\n0.313549 0.005862 0.370189 O\n0.453004 0.254019 0.492989 O\n0.882204 0.415021 0.340824 O\n0.024157 0.651050 0.461374 O\n0.255582 0.789290 0.261363 O\n0.407435 0.539451 0.406387 O\n0.634525 0.667074 0.203527 O\n0.790634 0.914880 0.326689 O\n0.211880 0.085885 0.172931 O\n0.362697 0.331407 0.296200 O\n0.590699 0.468077 0.093030 O\n0.739846 0.209509 0.239857 O\n0.960511 0.345021 0.042121 O\n0.118748 0.585590 0.160390 O\n0.567312 0.764466 0.004116 O\n0.692931 0.996408 0.130989 O\n0.086053 0.886966 0.071662 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.637094490870073,
"density_atomic": 0.09163323918690029,
"volume": 654.7842303994147,
"volume_molar": 6.5720046714892435,
"formula_full": "Ti11 Fe13 O36",
"formula_reduced": "Ti11Fe13O36",
"formula_anonymous": "A11B13C36",
"energy": -510.2503227099999,
"energy_per_atom": -8.504172045166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -456.19032271,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7878801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.305000Z",
"spacegroup": 1
},
{
"id": "mp-531901",
"created_at": "2022-09-04T14:47:29.695230Z",
"structure_string": "Ti11 Fe13 O36\n1.0\n-5.595201 0.000000 0.000000\n-0.139999 -10.328109 0.000000\n1.627527 2.474276 11.329662\nTi Fe O\n11 13 36\ndirect\n0.827520 0.061232 0.237655 Ti\n0.670440 0.692695 0.764916 Ti\n0.670896 0.192297 0.764437 Ti\n0.994074 0.140668 0.572506 Ti\n0.343375 0.520313 0.093933 Ti\n0.661657 0.476468 0.900777 Ti\n0.009664 0.857153 0.436706 Ti\n0.326353 0.316071 0.239064 Ti\n0.333135 0.804967 0.230430 Ti\n0.985667 0.637311 0.568635 Ti\n0.652677 0.977537 0.902860 Ti\n0.337848 0.023634 0.097682 Fe\n0.015067 0.359428 0.431327 Fe\n0.498855 0.392607 0.568465 Fe\n0.505801 0.107415 0.428303 Fe\n0.163115 0.223668 0.904749 Fe\n0.158731 0.728351 0.905936 Fe\n0.172579 0.439764 0.760973 Fe\n0.835634 0.557202 0.238511 Fe\n0.834078 0.271200 0.094875 Fe\n0.840368 0.774878 0.097417 Fe\n0.492556 0.894118 0.572224 Fe\n0.503923 0.611011 0.428432 Fe\n0.169589 0.938131 0.764100 Fe\n0.862359 0.173267 0.388011 O\n0.074820 0.129401 0.171563 O\n0.234193 0.028617 0.507807 O\n0.352784 0.277556 0.390032 O\n0.527921 0.023302 0.738258 O\n0.529391 0.522147 0.739026 O\n0.659882 0.219596 0.609037 O\n0.761425 0.476988 0.497191 O\n0.898971 0.359310 0.840094 O\n0.015234 0.615778 0.725877 O\n0.015567 0.111190 0.723675 O\n0.199968 0.352680 0.072911 O\n0.185957 0.846022 0.073537 O\n0.140309 0.308977 0.593457 O\n0.318302 0.053754 0.938225 O\n0.318180 0.551587 0.940564 O\n0.434337 0.304509 0.825888 O\n0.433812 0.804705 0.828922 O\n0.561440 0.191626 0.176548 O\n0.577484 0.696691 0.173006 O\n0.676749 0.448989 0.056565 O\n0.687128 0.953615 0.061508 O\n0.857393 0.692544 0.402817 O\n0.805487 0.644729 0.927873 O\n0.803583 0.146716 0.930264 O\n0.991670 0.384888 0.266861 O\n0.980588 0.906274 0.277719 O\n0.115120 0.637787 0.163978 O\n0.228161 0.531794 0.504913 O\n0.339712 0.781247 0.387789 O\n0.478833 0.478282 0.262719 O\n0.489924 0.975125 0.259857 O\n0.648582 0.723340 0.610372 O\n0.769601 0.973158 0.494996 O\n0.890834 0.863126 0.839878 O\n0.130697 0.812564 0.593349 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.637572351669556,
"density_atomic": 0.09164268215447909,
"volume": 654.7167606777369,
"volume_molar": 6.571327484554274,
"formula_full": "Ti11 Fe13 O36",
"formula_reduced": "Ti11Fe13O36",
"formula_anonymous": "A11B13C36",
"energy": -532.53026239,
"energy_per_atom": -8.875504373166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.47026239,
"band_gap": 1.7464,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.9998229,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.744000Z",
"spacegroup": 1
},
{
"id": "mp-758120",
"created_at": "2022-09-04T14:43:21.205458Z",
"structure_string": "Ba13 Bi11 O36\n1.0\n10.761593 0.000000 0.000000\n1.845103 10.753186 0.000000\n3.689683 4.900305 9.023369\nBa Bi O\n13 11 36\ndirect\n0.000000 0.500000 0.500000 Ba\n0.878365 0.161199 0.546477 Ba\n0.121635 0.838801 0.453523 Ba\n0.122641 0.495032 0.126768 Ba\n0.381436 0.500405 0.372134 Ba\n0.878551 0.833732 0.202254 Ba\n0.877359 0.504968 0.873232 Ba\n0.622423 0.166373 0.292624 Ba\n0.121449 0.166268 0.797746 Ba\n0.374746 0.165933 0.042369 Ba\n0.618564 0.499595 0.627866 Ba\n0.625254 0.834067 0.957631 Ba\n0.377577 0.833627 0.707376 Ba\n0.252667 0.161266 0.418386 Bi\n0.997270 0.166601 0.167685 Bi\n0.747616 0.497627 0.247670 Bi\n0.500120 0.830802 0.335700 Bi\n0.500000 0.500000 0.000000 Bi\n0.252384 0.502373 0.752330 Bi\n0.253328 0.836449 0.076654 Bi\n0.002730 0.833399 0.832315 Bi\n0.746672 0.163551 0.923346 Bi\n0.499880 0.169198 0.664300 Bi\n0.747333 0.838734 0.581614 Bi\n0.867237 0.714452 0.492620 O\n0.865822 0.448198 0.382505 O\n0.384970 0.676041 0.573751 O\n0.871105 0.678975 0.064765 O\n0.868646 0.024462 0.401384 O\n0.132763 0.285548 0.507380 O\n0.867102 0.357842 0.161699 O\n0.133499 0.663104 0.241477 O\n0.380808 0.121119 0.552817 O\n0.372908 0.795757 0.221379 O\n0.868480 0.118220 0.067798 O\n0.872095 0.799189 0.721533 O\n0.127905 0.200811 0.278467 O\n0.370727 0.347418 0.235401 O\n0.866501 0.336896 0.758523 O\n0.624823 0.638760 0.330532 O\n0.128036 0.978686 0.157521 O\n0.132898 0.642158 0.838301 O\n0.370497 0.021182 0.335316 O\n0.382760 0.699800 0.994408 O\n0.871964 0.021314 0.842479 O\n0.615030 0.323959 0.426249 O\n0.128895 0.321025 0.935235 O\n0.374600 0.458506 0.892298 O\n0.619192 0.878881 0.447183 O\n0.625400 0.541494 0.107702 O\n0.134178 0.551802 0.617495 O\n0.131520 0.881780 0.932202 O\n0.372228 0.019557 0.897269 O\n0.617240 0.300200 0.005592 O\n0.375177 0.361240 0.669468 O\n0.629273 0.652582 0.764599 O\n0.627772 0.980443 0.102731 O\n0.131354 0.975538 0.598616 O\n0.627092 0.204243 0.778621 O\n0.629503 0.978818 0.664684 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ba",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O",
"density": 7.410608350574982,
"density_atomic": 0.057460422052590956,
"volume": 1044.1969943256713,
"volume_molar": 10.480502134996854,
"formula_full": "Ba13 Bi11 O36",
"formula_reduced": "Ba13Bi11O36",
"formula_anonymous": "A11B13C36",
"energy": -381.38343483000006,
"energy_per_atom": -6.356390580500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.65143483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.7267501,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.905000Z",
"spacegroup": 2
},
{
"id": "mp-530780",
"created_at": "2022-09-04T14:39:37.984981Z",
"structure_string": "Ti11 Fe13 O36\n1.0\n5.179297 0.000000 0.000000\n-2.584922 4.913393 0.000000\n-0.035452 -1.702945 25.704336\nTi Fe O\n11 13 36\ndirect\n0.193080 0.390839 0.976758 Ti\n0.471225 0.935026 0.940399 Ti\n0.533043 0.079317 0.808547 Ti\n0.801039 0.616055 0.773063 Ti\n0.872744 0.736396 0.639664 Ti\n0.192839 0.387651 0.475592 Ti\n0.527625 0.054547 0.309087 Ti\n0.800971 0.606065 0.523614 Ti\n0.864063 0.723612 0.141909 Ti\n0.139874 0.278817 0.357462 Ti\n0.475502 0.944626 0.191138 Ti\n0.856191 0.712581 0.892595 Fe\n0.139613 0.273417 0.857714 Fe\n0.143354 0.286012 0.607187 Fe\n0.186186 0.379697 0.725040 Fe\n0.463976 0.938924 0.690502 Fe\n0.472796 0.947686 0.440443 Fe\n0.530317 0.051285 0.560773 Fe\n0.806592 0.614547 0.273480 Fe\n0.858253 0.717879 0.392232 Fe\n0.142050 0.282818 0.108782 Fe\n0.194113 0.385371 0.226066 Fe\n0.522120 0.048284 0.059417 Fe\n0.810139 0.613189 0.025609 Fe\n0.883198 0.111365 0.930362 O\n0.332367 0.995749 0.876054 O\n0.444669 0.225465 0.985235 O\n0.850652 0.421194 0.838102 O\n0.048360 0.674815 0.961146 O\n0.218731 0.778563 0.764781 O\n0.421526 0.576836 0.909616 O\n0.665948 0.676728 0.709503 O\n0.781005 0.890414 0.819058 O\n0.210100 0.093414 0.672976 O\n0.382821 0.338311 0.791335 O\n0.597716 0.451740 0.594635 O\n0.742977 0.223795 0.742715 O\n0.977856 0.332903 0.536456 O\n0.117266 0.580158 0.659840 O\n0.551361 0.754761 0.507714 O\n0.695395 0.986817 0.629181 O\n0.925620 0.117234 0.427635 O\n0.076394 0.874430 0.572370 O\n0.307858 0.001549 0.370023 O\n0.451263 0.247346 0.492405 O\n0.884429 0.421705 0.341256 O\n0.024183 0.662489 0.463730 O\n0.259343 0.782705 0.261281 O\n0.408246 0.548681 0.405670 O\n0.642680 0.668773 0.202909 O\n0.783631 0.914353 0.325345 O\n0.218438 0.086709 0.175935 O\n0.358908 0.330948 0.297216 O\n0.592323 0.455068 0.093293 O\n0.741054 0.214378 0.239377 O\n0.973367 0.332172 0.035701 O\n0.115809 0.578927 0.158827 O\n0.532905 0.749709 0.005996 O\n0.695499 0.000070 0.130651 O\n0.088395 0.895083 0.074599 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.641789577425712,
"density_atomic": 0.09172601840246367,
"volume": 654.1219279434946,
"volume_molar": 6.5653572071305035,
"formula_full": "Ti11 Fe13 O36",
"formula_reduced": "Ti11Fe13O36",
"formula_anonymous": "A11B13C36",
"energy": -515.7849242899999,
"energy_per_atom": -8.596415404833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -461.72492429,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7424134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.648000Z",
"spacegroup": 1
},
{
"id": "mp-757528",
"created_at": "2022-09-04T14:41:21.515446Z",
"structure_string": "Na11 W13 O39\n1.0\n6.858603 0.000000 0.000000\n2.322291 8.618818 0.000000\n2.294133 3.126071 13.771370\nNa W O\n11 13 39\ndirect\n0.615949 0.192569 0.461121 Na\n0.461310 0.270571 0.846164 Na\n0.000000 0.500000 0.000000 Na\n0.847104 0.576545 0.384012 Na\n0.152896 0.423455 0.615988 Na\n0.231813 0.884304 0.922698 Na\n0.768187 0.115696 0.077302 Na\n0.538690 0.729429 0.153836 Na\n0.076704 0.962546 0.308120 Na\n0.384051 0.807431 0.538879 Na\n0.923296 0.037454 0.691880 Na\n0.652588 0.424429 0.616844 W\n0.347412 0.575571 0.383156 W\n0.500000 0.500000 0.000000 W\n0.423879 0.034985 0.691800 W\n0.576121 0.965015 0.308200 W\n0.807210 0.346412 0.230199 W\n0.960460 0.273126 0.846189 W\n0.113009 0.194426 0.460736 W\n0.268139 0.116974 0.078273 W\n0.886991 0.805574 0.539264 W\n0.731861 0.883026 0.921727 W\n0.039540 0.726874 0.153811 W\n0.192790 0.653588 0.769801 W\n0.500000 0.500000 0.500000 O\n0.571855 0.468529 0.312176 O\n0.654119 0.425813 0.108954 O\n0.345881 0.574187 0.891046 O\n0.263582 0.624824 0.077589 O\n0.428145 0.531471 0.687824 O\n0.702688 0.148728 0.269470 O\n0.766557 0.609012 0.574684 O\n0.536275 0.236154 0.652999 O\n0.233443 0.390988 0.425316 O\n0.913266 0.543775 0.191578 O\n0.086734 0.456225 0.808422 O\n0.386076 0.301130 0.035804 O\n0.353791 0.067983 0.384601 O\n0.191282 0.153794 0.768700 O\n0.045220 0.223670 0.148588 O\n0.122640 0.189366 0.962173 O\n0.736418 0.375176 0.922411 O\n0.807536 0.342915 0.727498 O\n0.646209 0.932017 0.615399 O\n0.575558 0.964653 0.811356 O\n0.424442 0.035347 0.188644 O\n0.877433 0.310101 0.540436 O\n0.500000 0.000000 0.000000 O\n0.264025 0.119209 0.573898 O\n0.962974 0.268944 0.350728 O\n0.297312 0.851272 0.730530 O\n0.843665 0.072820 0.885598 O\n0.000000 0.000000 0.500000 O\n0.613924 0.698870 0.964196 O\n0.463725 0.763846 0.347001 O\n0.156335 0.927180 0.114402 O\n0.122567 0.689899 0.459564 O\n0.735975 0.880791 0.426102 O\n0.808718 0.846206 0.231300 O\n0.954780 0.776330 0.851412 O\n0.037026 0.731056 0.649272 O\n0.192464 0.657085 0.272502 O\n0.877360 0.810634 0.037827 O\n",
"nsites": 63,
"nelements": 3,
"elements": [
"Na",
"W",
"O"
],
"chemical_system": "Na-O-W",
"density": 6.663601291421836,
"density_atomic": 0.07738914125924688,
"volume": 814.0676970294254,
"volume_molar": 7.7816353328257675,
"formula_full": "Na11 W13 O39",
"formula_reduced": "Na11(WO3)13",
"formula_anonymous": "A11B13C39",
"energy": -513.18053298,
"energy_per_atom": -8.145722745714284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.69353298,
"band_gap": 0.8887999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9733194,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.378000Z",
"spacegroup": 2
},
{
"id": "mp-1101463",
"created_at": "2022-09-04T14:47:25.152521Z",
"structure_string": "Ti11 O14\n1.0\n10.385812 2.545423 0.000000\n-10.385812 2.545423 0.000000\n0.000000 1.666254 4.834390\nTi O\n11 14\ndirect\n0.716460 0.283540 0.000000 Ti\n0.429959 0.570041 0.000000 Ti\n0.570041 0.429959 0.000000 Ti\n0.363619 0.636381 0.500000 Ti\n0.791163 0.208837 0.500000 Ti\n0.636381 0.363619 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.283540 0.716460 0.000000 Ti\n0.073517 0.926483 0.500000 Ti\n0.926483 0.073517 0.500000 Ti\n0.208837 0.791163 0.500000 Ti\n0.750918 0.750918 0.740866 O\n0.606756 0.890213 0.764389 O\n0.822839 0.682542 0.248394 O\n0.682542 0.822839 0.248394 O\n0.177161 0.317458 0.751606 O\n0.317458 0.177161 0.751606 O\n0.472430 0.045462 0.739588 O\n0.249082 0.249082 0.259134 O\n0.045462 0.472430 0.739588 O\n0.109787 0.393244 0.235611 O\n0.393244 0.109787 0.235611 O\n0.890213 0.606756 0.764389 O\n0.527570 0.954538 0.260412 O\n0.954538 0.527570 0.260412 O\n",
"nsites": 25,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.875781602508978,
"density_atomic": 0.09780654306669505,
"volume": 255.60662115368194,
"volume_molar": 6.157196207101865,
"formula_full": "Ti11 O14",
"formula_reduced": "Ti11O14",
"formula_anonymous": "A11B14",
"energy": -233.5534003,
"energy_per_atom": -9.342136012,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.9354003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.517000Z",
"spacegroup": 12
}
]
}