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=-total_magnetization&page=62",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=60",
"results": [
{
"id": "mp-705201",
"created_at": "2022-09-04T14:43:11.869461Z",
"structure_string": "Fe16 P16 O64\n1.0\n5.095103 9.038242 0.000000\n-5.095103 9.038242 0.000000\n0.000000 6.480623 16.648187\nFe P O\n16 16 64\ndirect\n0.371745 0.936504 0.688743 Fe\n0.871181 0.500181 0.687312 Fe\n0.999136 0.870931 0.185869 Fe\n0.374147 0.436746 0.690085 Fe\n0.188864 0.252803 0.938201 Fe\n0.121435 0.753798 0.938812 Fe\n0.619522 0.758493 0.939532 Fe\n0.870931 0.999136 0.685869 Fe\n0.753798 0.121435 0.438812 Fe\n0.255787 0.687889 0.438400 Fe\n0.436746 0.374147 0.190085 Fe\n0.252803 0.188864 0.438201 Fe\n0.687889 0.255787 0.938400 Fe\n0.500181 0.871181 0.187312 Fe\n0.758493 0.619522 0.439532 Fe\n0.936504 0.371745 0.188743 Fe\n0.683443 0.066698 0.125273 P\n0.124209 0.562829 0.126085 P\n0.873181 0.443604 0.875097 P\n0.184207 0.063574 0.125129 P\n0.942944 0.810473 0.376433 P\n0.940999 0.308681 0.377178 P\n0.443604 0.873181 0.375097 P\n0.562829 0.124209 0.626085 P\n0.063574 0.184207 0.625129 P\n0.438911 0.371700 0.375379 P\n0.564523 0.623372 0.626081 P\n0.066698 0.683443 0.625273 P\n0.810473 0.942944 0.876433 P\n0.623372 0.564523 0.126081 P\n0.371700 0.438911 0.875379 P\n0.308681 0.940999 0.877178 P\n0.160890 0.136260 0.544033 O\n0.828798 0.912166 0.439619 O\n0.402706 0.909755 0.292031 O\n0.928967 0.660492 0.400454 O\n0.659343 0.157401 0.543806 O\n0.162539 0.080474 0.690817 O\n0.916916 0.164910 0.646909 O\n0.108229 0.271651 0.370749 O\n0.519425 0.504273 0.624071 O\n0.634520 0.164137 0.044236 O\n0.564075 0.662199 0.191380 O\n0.662243 0.061217 0.690915 O\n0.080474 0.162539 0.190817 O\n0.613267 0.748899 0.372139 O\n0.770422 0.414938 0.145712 O\n0.014254 0.855426 0.618694 O\n0.657577 0.660708 0.043941 O\n0.109166 0.773182 0.372964 O\n0.011540 0.355649 0.619954 O\n0.926678 0.158677 0.402237 O\n0.909755 0.402706 0.792031 O\n0.422190 0.017592 0.395583 O\n0.334791 0.815295 0.439814 O\n0.514729 0.007370 0.623809 O\n0.164137 0.634520 0.544236 O\n0.136260 0.160890 0.044033 O\n0.919792 0.664135 0.647918 O\n0.815295 0.334791 0.939814 O\n0.660708 0.657577 0.543941 O\n0.855426 0.014254 0.118694 O\n0.017592 0.422190 0.895583 O\n0.164910 0.916916 0.146909 O\n0.890899 0.399151 0.295223 O\n0.517182 0.419966 0.893838 O\n0.902622 0.899897 0.292465 O\n0.662199 0.564075 0.691380 O\n0.158677 0.926678 0.902237 O\n0.007370 0.514729 0.123809 O\n0.415553 0.272084 0.646411 O\n0.334557 0.311980 0.443023 O\n0.899897 0.902622 0.792465 O\n0.912166 0.828798 0.939619 O\n0.311980 0.334557 0.943023 O\n0.388793 0.407553 0.295253 O\n0.773182 0.109166 0.872964 O\n0.271651 0.108229 0.870749 O\n0.061217 0.662243 0.190915 O\n0.748899 0.613267 0.872139 O\n0.609936 0.250204 0.370154 O\n0.419966 0.517182 0.393838 O\n0.272084 0.415553 0.146411 O\n0.399151 0.890899 0.795223 O\n0.664135 0.919792 0.147918 O\n0.504273 0.519425 0.124071 O\n0.407553 0.388793 0.795253 O\n0.660492 0.928967 0.900454 O\n0.409949 0.832335 0.941531 O\n0.581580 0.165345 0.191064 O\n0.414938 0.770422 0.645712 O\n0.832335 0.409949 0.441531 O\n0.250204 0.609936 0.870154 O\n0.157401 0.659343 0.043806 O\n0.355649 0.011540 0.119954 O\n0.165345 0.581580 0.691064 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.6132662894526484,
"density_atomic": 0.06260908525516064,
"volume": 1533.3237917269694,
"volume_molar": 9.618637192121597,
"formula_full": "Fe16 P16 O64",
"formula_reduced": "FePO4",
"formula_anonymous": "ABC4",
"energy": -761.53224713,
"energy_per_atom": -7.932627574270833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -681.46824713,
"band_gap": 2.7331000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.979000Z",
"spacegroup": 9
},
{
"id": "mp-831262",
"created_at": "2022-09-04T14:45:13.534942Z",
"structure_string": "Li16 Mn16 B16 O48\n1.0\n9.110288 0.000000 0.000000\n0.000000 10.537913 0.000000\n0.000000 0.407187 10.543610\nLi Mn B O\n16 16 16 48\ndirect\n0.737353 0.161687 0.542387 Li\n0.762647 0.661687 0.542387 Li\n0.237353 0.338313 0.457613 Li\n0.262647 0.838313 0.457613 Li\n0.255398 0.090211 0.295484 Li\n0.244602 0.590211 0.295484 Li\n0.739398 0.339020 0.207297 Li\n0.760602 0.839020 0.207297 Li\n0.756050 0.089989 0.046118 Li\n0.743950 0.589989 0.046118 Li\n0.256050 0.410011 0.953882 Li\n0.243950 0.910011 0.953882 Li\n0.239398 0.160980 0.792703 Li\n0.260602 0.660980 0.792703 Li\n0.755398 0.409789 0.704516 Li\n0.744602 0.909789 0.704516 Li\n0.413175 0.119415 0.547004 Mn\n0.086825 0.619415 0.547004 Mn\n0.913175 0.380585 0.452996 Mn\n0.586825 0.880585 0.452996 Mn\n0.916996 0.122356 0.296093 Mn\n0.583004 0.622356 0.296093 Mn\n0.412616 0.372717 0.208928 Mn\n0.087384 0.872717 0.208928 Mn\n0.415962 0.130192 0.039920 Mn\n0.084038 0.630192 0.039920 Mn\n0.915962 0.369808 0.960080 Mn\n0.584038 0.869808 0.960080 Mn\n0.912616 0.127283 0.791072 Mn\n0.587384 0.627283 0.791072 Mn\n0.416996 0.377644 0.703907 Mn\n0.083004 0.877644 0.703907 Mn\n0.080166 0.130145 0.541893 B\n0.419834 0.630145 0.541893 B\n0.580166 0.369855 0.458107 B\n0.919834 0.869855 0.458107 B\n0.580742 0.131136 0.291534 B\n0.919258 0.631136 0.291534 B\n0.080967 0.380798 0.208762 B\n0.419033 0.880798 0.208762 B\n0.081560 0.119809 0.041116 B\n0.418440 0.619809 0.041116 B\n0.581560 0.380191 0.958884 B\n0.918440 0.880191 0.958884 B\n0.580967 0.119202 0.791238 B\n0.919033 0.619202 0.791238 B\n0.080742 0.368864 0.708466 B\n0.419258 0.868864 0.708466 B\n0.089833 0.409581 0.580778 O\n0.410167 0.909581 0.580778 O\n0.705018 0.355763 0.532321 O\n0.794982 0.855763 0.532321 O\n0.442761 0.339951 0.509658 O\n0.057239 0.839951 0.509658 O\n0.942761 0.160049 0.490342 O\n0.557239 0.660049 0.490342 O\n0.205018 0.144237 0.467679 O\n0.294982 0.644237 0.467679 O\n0.589833 0.090419 0.419222 O\n0.910167 0.590419 0.419222 O\n0.592227 0.409913 0.330144 O\n0.907773 0.909913 0.330144 O\n0.202702 0.394579 0.285848 O\n0.297298 0.894579 0.285848 O\n0.946600 0.340325 0.260275 O\n0.553400 0.840325 0.260275 O\n0.443602 0.161272 0.237896 O\n0.706607 0.145384 0.218761 O\n0.056398 0.661272 0.237896 O\n0.793393 0.645384 0.218761 O\n0.089991 0.087931 0.170575 O\n0.410009 0.587931 0.170575 O\n0.092064 0.411511 0.078919 O\n0.407936 0.911511 0.078919 O\n0.704463 0.392643 0.034781 O\n0.795537 0.892643 0.034781 O\n0.447066 0.340268 0.012176 O\n0.052934 0.840268 0.012176 O\n0.947066 0.159732 0.987824 O\n0.552934 0.659732 0.987824 O\n0.204463 0.107357 0.965219 O\n0.295537 0.607357 0.965219 O\n0.592064 0.088489 0.921081 O\n0.907936 0.588489 0.921081 O\n0.589991 0.412069 0.829425 O\n0.910009 0.912069 0.829425 O\n0.206607 0.354616 0.781239 O\n0.943602 0.338728 0.762104 O\n0.293393 0.854616 0.781239 O\n0.556398 0.838728 0.762104 O\n0.446600 0.159675 0.739725 O\n0.053400 0.659675 0.739725 O\n0.702702 0.105421 0.714152 O\n0.797298 0.605421 0.714152 O\n0.092227 0.090087 0.669856 O\n0.407773 0.590087 0.669856 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.167801817627881,
"density_atomic": 0.09484079473753985,
"volume": 1012.2226439125494,
"volume_molar": 6.349736710521594,
"formula_full": "Li16 Mn16 B16 O48",
"formula_reduced": "LiMnBO3",
"formula_anonymous": "ABCD3",
"energy": -762.83991982,
"energy_per_atom": -7.946249164791666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -703.17591982,
"band_gap": 3.0704,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.428000Z",
"spacegroup": 14
},
{
"id": "mp-1356129",
"created_at": "2022-09-04T14:40:52.061451Z",
"structure_string": "Fe16 O24\n1.0\n4.732976 6.737138 0.000000\n-4.732976 6.737138 0.000000\n0.000000 6.686163 6.737754\nFe O\n16 24\ndirect\n0.536473 0.463527 0.000000 Fe\n0.249788 0.246550 0.540181 Fe\n0.464621 0.535379 0.500000 Fe\n0.782695 0.279318 0.722467 Fe\n0.042313 0.957687 0.000000 Fe\n0.212495 0.711936 0.785774 Fe\n0.288064 0.787505 0.214226 Fe\n0.720682 0.217305 0.277533 Fe\n0.964777 0.035223 0.500000 Fe\n0.753450 0.750212 0.459819 Fe\n0.248339 0.244446 0.043822 Fe\n0.755554 0.751661 0.956178 Fe\n0.503324 0.996592 0.253821 Fe\n0.003408 0.496676 0.746179 Fe\n0.500660 0.994873 0.753027 Fe\n0.005127 0.499340 0.246973 Fe\n0.761135 0.541430 0.715627 O\n0.994719 0.222855 0.802255 O\n0.957191 0.270527 0.248117 O\n0.272081 0.496806 0.028492 O\n0.220955 0.538050 0.485910 O\n0.461950 0.779045 0.514090 O\n0.276674 0.952716 0.747298 O\n0.502568 0.268628 0.526195 O\n0.774817 0.455044 0.027596 O\n0.777145 0.005281 0.197745 O\n0.263653 0.040223 0.985488 O\n0.959777 0.736347 0.014512 O\n0.731372 0.497432 0.473805 O\n0.047866 0.258785 0.483671 O\n0.006379 0.769746 0.706149 O\n0.729473 0.042809 0.751883 O\n0.503194 0.727919 0.971508 O\n0.230254 0.993621 0.293851 O\n0.741215 0.952134 0.516329 O\n0.544674 0.757370 0.214934 O\n0.544956 0.225183 0.972404 O\n0.458570 0.238865 0.284373 O\n0.242630 0.455326 0.785066 O\n0.047284 0.723326 0.252702 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.936930554661182,
"density_atomic": 0.09309044354181735,
"volume": 429.68964888465183,
"volume_molar": 6.469128871745875,
"formula_full": "Fe16 O24",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -319.16869722,
"energy_per_atom": -7.9792174305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.58469722,
"band_gap": 1.3134,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.392000Z",
"spacegroup": 24
},
{
"id": "mp-27085",
"created_at": "2022-09-04T14:40:39.145496Z",
"structure_string": "Li4 Mn16 P12 O48\n1.0\n6.449106 0.000000 0.000000\n0.000000 9.943130 0.000000\n0.000000 0.000000 16.958376\nLi Mn P O\n4 16 12 48\ndirect\n0.000000 0.779312 0.402363 Li\n0.000000 0.220688 0.597637 Li\n0.500000 0.279312 0.097637 Li\n0.500000 0.720688 0.902363 Li\n0.000000 0.481842 0.134070 Mn\n0.000000 0.518158 0.865930 Mn\n0.000000 0.944457 0.905517 Mn\n0.000000 0.055543 0.094483 Mn\n0.752252 0.253069 0.304477 Mn\n0.752252 0.746931 0.695523 Mn\n0.747748 0.753069 0.195523 Mn\n0.747748 0.246931 0.804477 Mn\n0.500000 0.981842 0.365930 Mn\n0.500000 0.555543 0.405517 Mn\n0.500000 0.444457 0.594483 Mn\n0.500000 0.018158 0.634070 Mn\n0.252252 0.753069 0.195523 Mn\n0.252252 0.246931 0.804477 Mn\n0.247748 0.253069 0.304477 Mn\n0.247748 0.746931 0.695523 Mn\n0.500000 0.947714 0.829421 P\n0.500000 0.538978 0.784762 P\n0.500000 0.781464 0.534716 P\n0.500000 0.218536 0.465284 P\n0.500000 0.461022 0.215238 P\n0.500000 0.052286 0.170579 P\n0.000000 0.281464 0.965284 P\n0.000000 0.038978 0.715238 P\n0.000000 0.447714 0.670579 P\n0.000000 0.552286 0.329421 P\n0.000000 0.961022 0.284762 P\n0.000000 0.718536 0.034716 P\n0.000000 0.396029 0.320382 O\n0.191892 0.605910 0.373161 O\n0.191161 0.332047 0.916542 O\n0.191161 0.667953 0.083458 O\n0.194308 0.096508 0.674062 O\n0.194308 0.903492 0.325938 O\n0.305692 0.596508 0.825938 O\n0.500000 0.163372 0.549368 O\n0.308839 0.832047 0.583458 O\n0.308839 0.167953 0.416542 O\n0.308108 0.894090 0.873161 O\n0.308108 0.105910 0.126839 O\n0.500000 0.103971 0.820382 O\n0.500000 0.382978 0.778744 O\n0.500000 0.885104 0.742514 O\n0.500000 0.596428 0.697323 O\n0.000000 0.874344 0.027026 O\n0.000000 0.336628 0.049368 O\n0.000000 0.903572 0.197323 O\n0.000000 0.614896 0.242514 O\n0.000000 0.117022 0.278744 O\n0.191892 0.394090 0.626839 O\n0.000000 0.603971 0.679618 O\n0.000000 0.882978 0.721256 O\n0.000000 0.385104 0.757486 O\n0.000000 0.096428 0.802677 O\n0.000000 0.663372 0.950632 O\n0.000000 0.125656 0.972974 O\n0.808108 0.605910 0.373161 O\n0.808108 0.394090 0.626839 O\n0.808839 0.667953 0.083458 O\n0.808839 0.332047 0.916542 O\n0.805692 0.903492 0.325938 O\n0.805692 0.096508 0.674062 O\n0.694308 0.403492 0.174062 O\n0.694308 0.596508 0.825938 O\n0.691161 0.167953 0.416542 O\n0.691161 0.832047 0.583458 O\n0.691892 0.105910 0.126839 O\n0.691892 0.894090 0.873161 O\n0.500000 0.896029 0.179618 O\n0.500000 0.617022 0.221256 O\n0.500000 0.114896 0.257486 O\n0.500000 0.403572 0.302677 O\n0.500000 0.836628 0.450632 O\n0.500000 0.374344 0.472974 O\n0.500000 0.625656 0.527026 O\n0.305692 0.403492 0.174062 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.124919971511919,
"density_atomic": 0.07356700809125456,
"volume": 1087.4439789744579,
"volume_molar": 8.185925887498334,
"formula_full": "Li4 Mn16 P12 O48",
"formula_reduced": "LiMn4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -659.56364577,
"energy_per_atom": -8.244545572125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -599.89964577,
"band_gap": 3.3117,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.510000Z",
"spacegroup": 58
},
{
"id": "mp-1215070",
"created_at": "2022-09-04T14:42:26.671879Z",
"structure_string": "Ca8 Al16 Si16 W16 O64\n1.0\n9.480928 0.000000 0.000000\n0.000000 14.257246 0.000000\n0.000000 0.000000 14.579099\nCa Al Si W O\n8 16 16 16 64\ndirect\n0.365753 0.138397 0.596525 Ca\n0.134247 0.861603 0.096525 Ca\n0.634247 0.638397 0.903475 Ca\n0.865753 0.361603 0.403475 Ca\n0.609622 0.335722 0.119047 Ca\n0.890378 0.664278 0.619047 Ca\n0.390378 0.835722 0.380953 Ca\n0.109622 0.164278 0.880953 Ca\n0.073693 0.032446 0.643778 Al\n0.426307 0.967554 0.143778 Al\n0.926307 0.532446 0.856222 Al\n0.573693 0.467554 0.356222 Al\n0.240549 0.248001 0.074328 Al\n0.259451 0.751999 0.574328 Al\n0.759451 0.748001 0.425672 Al\n0.740549 0.251999 0.925672 Al\n0.080896 0.518556 0.148859 Al\n0.419104 0.481444 0.648859 Al\n0.919104 0.018556 0.351141 Al\n0.580896 0.981444 0.851141 Al\n0.242062 0.249908 0.371643 Al\n0.257938 0.750092 0.871643 Al\n0.757938 0.749908 0.128357 Al\n0.742062 0.250092 0.628357 Al\n0.172635 0.094230 0.223937 Si\n0.327365 0.905770 0.723937 Si\n0.827365 0.594230 0.276063 Si\n0.672635 0.405770 0.776063 Si\n0.995303 0.177903 0.496452 Si\n0.504697 0.822097 0.996452 Si\n0.004697 0.677903 0.003548 Si\n0.495303 0.322097 0.503548 Si\n0.331653 0.399579 0.220952 Si\n0.168347 0.600421 0.720952 Si\n0.668347 0.899579 0.279048 Si\n0.831653 0.100421 0.779048 Si\n0.497322 0.129019 0.002390 Si\n0.002678 0.870981 0.502390 Si\n0.502678 0.629019 0.497610 Si\n0.997322 0.370981 0.997610 Si\n0.679015 0.172355 0.273263 W\n0.820985 0.827645 0.773263 W\n0.320985 0.672355 0.226737 W\n0.179015 0.327645 0.726737 W\n0.431557 0.062207 0.391789 W\n0.068443 0.937793 0.891789 W\n0.568443 0.562207 0.108211 W\n0.931557 0.437793 0.608211 W\n0.121272 0.523907 0.458782 W\n0.378728 0.476093 0.958782 W\n0.878728 0.023907 0.041218 W\n0.621272 0.976093 0.541218 W\n0.075366 0.792306 0.305772 W\n0.424634 0.207694 0.805772 W\n0.924634 0.292306 0.194228 W\n0.575366 0.707694 0.694228 W\n0.017589 0.409287 0.104169 O\n0.482411 0.590713 0.604169 O\n0.982411 0.909287 0.395831 O\n0.517589 0.090713 0.895831 O\n0.243896 0.346903 0.300369 O\n0.256104 0.653097 0.800369 O\n0.756104 0.846903 0.199631 O\n0.743896 0.153097 0.699631 O\n0.089115 0.597937 0.058897 O\n0.410885 0.402063 0.558897 O\n0.910885 0.097937 0.441103 O\n0.589115 0.902063 0.941103 O\n0.615581 0.214099 0.010297 O\n0.884419 0.785901 0.510297 O\n0.384419 0.714099 0.489703 O\n0.115581 0.285901 0.989703 O\n0.520311 0.053722 0.083639 O\n0.979689 0.946278 0.583639 O\n0.479689 0.553722 0.416361 O\n0.020311 0.446278 0.916361 O\n0.255385 0.006981 0.172575 O\n0.244615 0.993019 0.672575 O\n0.744615 0.506981 0.327425 O\n0.755385 0.493019 0.827425 O\n0.252101 0.495560 0.189700 O\n0.247899 0.504440 0.689700 O\n0.747899 0.995560 0.310300 O\n0.752101 0.004440 0.810300 O\n0.109384 0.130662 0.569762 O\n0.390616 0.869338 0.069762 O\n0.890616 0.630662 0.930238 O\n0.609384 0.369338 0.430238 O\n0.142798 0.183271 0.154837 O\n0.357202 0.816729 0.654837 O\n0.857202 0.683271 0.345163 O\n0.642798 0.316729 0.845163 O\n0.376921 0.251749 0.455886 O\n0.123079 0.748251 0.955886 O\n0.623079 0.751749 0.044114 O\n0.876921 0.248251 0.544114 O\n0.974080 0.553990 0.238561 O\n0.525920 0.446010 0.738561 O\n0.025920 0.053990 0.261439 O\n0.474080 0.946010 0.761439 O\n0.356033 0.327959 0.130989 O\n0.143967 0.672041 0.630989 O\n0.643967 0.827959 0.369011 O\n0.856033 0.172041 0.869011 O\n0.838338 0.326016 0.998096 O\n0.661662 0.673984 0.498096 O\n0.161662 0.826016 0.501904 O\n0.338338 0.173984 0.001904 O\n0.493879 0.424840 0.254129 O\n0.006121 0.575160 0.754129 O\n0.506121 0.924840 0.245871 O\n0.993879 0.075160 0.745871 O\n0.270235 0.140012 0.310023 O\n0.229765 0.859988 0.810023 O\n0.729765 0.640012 0.189977 O\n0.770235 0.359988 0.689977 O\n0.075280 0.249873 0.425148 O\n0.424720 0.750127 0.925148 O\n0.924720 0.749873 0.074852 O\n0.575280 0.250127 0.574852 O\n",
"nsites": 120,
"nelements": 5,
"elements": [
"Ca",
"Al",
"Si",
"W",
"O"
],
"chemical_system": "Al-Ca-O-Si-W",
"density": 4.35390188079258,
"density_atomic": 0.06089253709429469,
"volume": 1970.6848445840726,
"volume_molar": 9.88978460640334,
"formula_full": "Ca8 Al16 Si16 W16 O64",
"formula_reduced": "CaAl2Si2(WO4)2",
"formula_anonymous": "AB2C2D2E8",
"energy": -944.38444448,
"energy_per_atom": -7.869870370666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -829.40844448,
"band_gap": 0.7232999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.402000Z",
"spacegroup": 19
},
{
"id": "mp-565814",
"created_at": "2022-09-04T14:40:55.836530Z",
"structure_string": "Fe16 O24\n1.0\n-4.778057 4.778057 4.778057\n4.778057 -4.778057 4.778057\n4.778057 4.778057 -4.778057\nFe O\n16 24\ndirect\n0.250000 0.211939 0.961939 Fe\n0.288061 0.538061 0.750000 Fe\n0.750000 0.788061 0.038061 Fe\n0.038061 0.750000 0.788061 Fe\n0.250000 0.711939 0.461939 Fe\n0.961939 0.250000 0.211939 Fe\n0.538061 0.750000 0.288061 Fe\n0.461939 0.250000 0.711939 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.288061 0.538061 Fe\n0.211939 0.961939 0.250000 Fe\n0.788061 0.038061 0.750000 Fe\n0.711939 0.461939 0.250000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.273582 0.006498 0.047562 O\n0.267084 0.773582 0.726019 O\n0.726019 0.267084 0.773582 O\n0.047562 0.273582 0.006498 O\n0.493502 0.767084 0.041064 O\n0.006498 0.047562 0.273582 O\n0.226019 0.452438 0.458936 O\n0.547562 0.541064 0.773981 O\n0.506498 0.232916 0.958936 O\n0.232916 0.958936 0.506498 O\n0.541064 0.773981 0.547562 O\n0.958936 0.506498 0.232916 O\n0.952438 0.726418 0.993502 O\n0.041064 0.493502 0.767084 O\n0.732916 0.226418 0.273981 O\n0.773981 0.547562 0.541064 O\n0.452438 0.458936 0.226019 O\n0.767084 0.041064 0.493502 O\n0.458936 0.226019 0.452438 O\n0.773582 0.726019 0.267084 O\n0.993502 0.952438 0.726418 O\n0.226418 0.273981 0.732916 O\n0.726418 0.993502 0.952438 O\n0.273981 0.732916 0.226418 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.861809518610571,
"density_atomic": 0.09167396613994874,
"volume": 436.32889122454156,
"volume_molar": 6.5690850015222955,
"formula_full": "Fe16 O24",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -319.70310177,
"energy_per_atom": -7.9925775442499996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.11910177,
"band_gap": 1.3902,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9999999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.851000Z",
"spacegroup": 206
},
{
"id": "mp-1247717",
"created_at": "2022-09-04T14:41:20.228176Z",
"structure_string": "Ca32 Mn24 Al8 O88\n1.0\n10.824257 -0.016325 -0.060800\n-0.022623 15.228153 0.045775\n-0.059590 0.032394 10.760565\nCa Mn Al O\n32 24 8 88\ndirect\n0.010276 0.112635 0.500502 Ca\n0.021339 0.120764 0.991920 Ca\n0.021050 0.627842 0.501667 Ca\n0.023600 0.626142 0.995569 Ca\n0.522131 0.127400 0.505432 Ca\n0.525352 0.121649 0.975284 Ca\n0.520844 0.625305 0.499390 Ca\n0.527052 0.629404 0.996009 Ca\n0.496076 0.365729 0.005768 Ca\n0.476717 0.382500 0.509064 Ca\n0.499439 0.874587 0.978502 Ca\n0.481757 0.872484 0.508247 Ca\n0.970195 0.379724 0.001629 Ca\n0.974298 0.387027 0.508629 Ca\n0.982780 0.874804 0.011068 Ca\n0.973018 0.873081 0.507151 Ca\n0.229604 0.385018 0.257170 Ca\n0.239785 0.378637 0.744256 Ca\n0.227860 0.881244 0.242490 Ca\n0.239554 0.877703 0.758780 Ca\n0.729705 0.385249 0.249677 Ca\n0.727765 0.374906 0.752040 Ca\n0.739564 0.866814 0.242177 Ca\n0.726688 0.874913 0.742177 Ca\n0.248068 0.120100 0.251955 Ca\n0.273789 0.119621 0.735937 Ca\n0.265805 0.620936 0.257653 Ca\n0.256378 0.630897 0.747281 Ca\n0.755721 0.119479 0.255393 Ca\n0.765115 0.119258 0.754232 Ca\n0.777340 0.626365 0.255502 Ca\n0.777087 0.624321 0.757552 Ca\n0.997096 0.993722 0.254337 Mn\n0.998675 0.997921 0.754316 Mn\n0.998383 0.501976 0.252390 Mn\n0.006761 0.499073 0.753865 Mn\n0.496471 0.501721 0.247007 Mn\n0.505371 0.500548 0.742823 Mn\n0.258894 0.004209 0.003688 Mn\n0.248947 0.500254 0.501471 Mn\n0.751062 0.997529 0.994801 Mn\n0.742919 0.000036 0.500322 Mn\n0.748688 0.501166 0.004201 Mn\n0.751128 0.501177 0.498752 Mn\n0.253140 0.745204 0.998236 Mn\n0.250645 0.753915 0.496872 Mn\n0.753286 0.243371 0.004234 Mn\n0.752628 0.251183 0.504787 Mn\n0.752947 0.749415 0.998426 Mn\n0.751959 0.747871 0.500827 Mn\n0.992306 0.249099 0.755464 Mn\n0.004901 0.747398 0.252839 Mn\n0.001474 0.752217 0.750387 Mn\n0.499318 0.248890 0.743675 Mn\n0.506564 0.746981 0.254491 Mn\n0.499170 0.749059 0.747931 Mn\n0.510353 0.981536 0.227134 Al\n0.497807 0.999059 0.741456 Al\n0.230066 0.995705 0.514349 Al\n0.232975 0.493778 0.016956 Al\n0.251647 0.253793 0.954914 Al\n0.270545 0.240796 0.469926 Al\n0.985767 0.265340 0.283785 Al\n0.518300 0.261475 0.272328 Al\n0.116748 0.767327 0.113576 O\n0.103979 0.770396 0.600419 O\n0.561241 0.242374 0.117942 O\n0.605946 0.275975 0.603352 O\n0.602171 0.768897 0.102162 O\n0.599357 0.762983 0.600146 O\n0.392489 0.216650 0.356082 O\n0.395872 0.229373 0.886895 O\n0.390924 0.727483 0.389810 O\n0.401549 0.733283 0.899288 O\n0.899203 0.228126 0.411539 O\n0.900534 0.233562 0.900845 O\n0.897449 0.729186 0.397397 O\n0.897027 0.727893 0.896422 O\n0.136345 0.232069 0.337319 O\n0.153318 0.234585 0.823355 O\n0.148395 0.728151 0.354205 O\n0.144347 0.735827 0.851695 O\n0.653480 0.233406 0.356879 O\n0.646543 0.232325 0.853252 O\n0.653216 0.727727 0.357781 O\n0.646446 0.730903 0.850507 O\n0.359373 0.263512 0.625603 O\n0.349717 0.769872 0.646208 O\n0.893303 0.243941 0.149190 O\n0.861037 0.278718 0.644192 O\n0.859285 0.768133 0.142750 O\n0.855074 0.772384 0.646900 O\n0.360247 0.477272 0.133557 O\n0.357147 0.479586 0.642735 O\n0.366021 0.014099 0.163238 O\n0.359631 0.989551 0.627022 O\n0.854372 0.480026 0.148252 O\n0.858189 0.479486 0.649716 O\n0.855956 0.983955 0.145082 O\n0.858782 0.979647 0.646132 O\n0.139110 0.015613 0.363832 O\n0.149478 0.025188 0.863044 O\n0.148779 0.515621 0.352756 O\n0.163169 0.512621 0.859167 O\n0.590027 0.037573 0.345652 O\n0.643156 0.012881 0.852464 O\n0.646077 0.521356 0.349905 O\n0.637332 0.520895 0.862086 O\n0.394275 0.015548 0.888381 O\n0.392621 0.517232 0.394846 O\n0.881264 0.025556 0.383877 O\n0.894905 0.021687 0.895439 O\n0.900074 0.523052 0.396835 O\n0.899693 0.513200 0.898562 O\n0.100259 0.475563 0.111377 O\n0.109856 0.479782 0.606976 O\n0.108407 0.998000 0.113402 O\n0.101670 0.980027 0.613832 O\n0.602689 0.479542 0.107747 O\n0.612444 0.481461 0.599574 O\n0.609885 0.977289 0.098929 O\n0.603531 0.983611 0.602392 O\n0.004977 0.379048 0.290818 O\n0.021169 0.373444 0.783644 O\n0.008902 0.868115 0.287131 O\n0.017296 0.876392 0.797505 O\n0.500044 0.376352 0.287702 O\n0.497017 0.377581 0.790417 O\n0.488813 0.871426 0.278242 O\n0.502915 0.874401 0.769699 O\n0.499219 0.125531 0.717300 O\n0.480797 0.626144 0.205989 O\n0.475735 0.623233 0.722469 O\n0.988703 0.128681 0.710104 O\n0.996051 0.622233 0.209025 O\n0.999198 0.624470 0.717278 O\n0.210895 0.176019 0.064766 O\n0.238416 0.126073 0.517452 O\n0.253615 0.617961 0.032291 O\n0.239689 0.623858 0.536060 O\n0.737547 0.120781 0.037139 O\n0.738253 0.128192 0.541383 O\n0.741988 0.625799 0.038851 O\n0.743808 0.624294 0.543486 O\n0.246726 0.363216 0.469250 O\n0.257038 0.367962 0.985906 O\n0.262964 0.879899 0.457570 O\n0.282374 0.868192 0.005206 O\n0.763586 0.377168 0.458216 O\n0.748498 0.369656 0.982767 O\n0.751326 0.875512 0.457585 O\n0.763541 0.874140 0.958885 O\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.9554338302907825,
"density_atomic": 0.08570014895744513,
"volume": 1773.6258553701746,
"volume_molar": 7.026989839878021,
"formula_full": "Ca32 Mn24 Al8 O88",
"formula_reduced": "Ca4Mn3AlO11",
"formula_anonymous": "AB3C4D11",
"energy": -1160.0723558900002,
"energy_per_atom": -7.632054972960527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1059.58435589,
"band_gap": 0.0741,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9999983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.088000Z",
"spacegroup": 1
},
{
"id": "mp-1246181",
"created_at": "2022-09-04T14:48:12.602987Z",
"structure_string": "Mn16 Si40 N64\n1.0\n10.800037 0.000000 0.000000\n0.000000 9.809552 0.000000\n0.000000 0.000000 13.375274\nMn Si N\n16 40 64\ndirect\n0.085536 0.136223 0.004965 Mn\n0.585536 0.363777 0.995035 Mn\n0.914464 0.636223 0.495035 Mn\n0.414464 0.863777 0.504965 Mn\n0.914464 0.863777 0.995035 Mn\n0.414464 0.636223 0.004965 Mn\n0.085536 0.363777 0.504965 Mn\n0.585536 0.136223 0.495035 Mn\n0.361148 0.086989 0.058723 Mn\n0.861148 0.413011 0.941277 Mn\n0.638852 0.586989 0.441277 Mn\n0.138852 0.913011 0.558723 Mn\n0.638852 0.913011 0.941277 Mn\n0.138852 0.586989 0.058723 Mn\n0.361148 0.413011 0.558723 Mn\n0.861148 0.086989 0.441277 Mn\n0.396067 0.236934 0.837667 Si\n0.896067 0.263066 0.162333 Si\n0.603933 0.736934 0.662333 Si\n0.103933 0.763066 0.337667 Si\n0.603933 0.763066 0.162333 Si\n0.103933 0.736934 0.837667 Si\n0.396067 0.263066 0.337667 Si\n0.896067 0.236934 0.662333 Si\n0.160967 0.239025 0.717956 Si\n0.660967 0.260975 0.282044 Si\n0.839033 0.739025 0.782044 Si\n0.339033 0.760975 0.217956 Si\n0.839033 0.760975 0.282044 Si\n0.339033 0.739025 0.717956 Si\n0.160967 0.260975 0.217956 Si\n0.660967 0.239025 0.782044 Si\n0.252788 0.981779 0.834580 Si\n0.752788 0.518221 0.165420 Si\n0.747212 0.481779 0.665420 Si\n0.247212 0.018221 0.334580 Si\n0.747212 0.018221 0.165420 Si\n0.247212 0.481779 0.834580 Si\n0.252788 0.518221 0.334580 Si\n0.752788 0.981779 0.665420 Si\n0.982403 0.005558 0.785717 Si\n0.482403 0.494442 0.214283 Si\n0.017597 0.505558 0.714283 Si\n0.517597 0.994442 0.285717 Si\n0.017597 0.994442 0.214283 Si\n0.517597 0.505558 0.785717 Si\n0.982403 0.494442 0.285717 Si\n0.482403 0.005558 0.714283 Si\n0.823420 0.143486 0.964165 Si\n0.323420 0.356514 0.035835 Si\n0.176580 0.643486 0.535835 Si\n0.676580 0.856514 0.464165 Si\n0.176580 0.856514 0.035835 Si\n0.676580 0.643486 0.964165 Si\n0.823420 0.356514 0.464165 Si\n0.323420 0.143486 0.535835 Si\n0.916387 0.255137 0.035060 N\n0.416387 0.244863 0.964940 N\n0.083613 0.755137 0.464940 N\n0.583613 0.744863 0.535060 N\n0.083613 0.744863 0.964940 N\n0.583613 0.755137 0.035060 N\n0.916387 0.244863 0.535060 N\n0.416387 0.255137 0.464940 N\n0.937566 0.050025 0.903641 N\n0.437566 0.449975 0.096359 N\n0.062434 0.550025 0.596359 N\n0.562434 0.949975 0.403641 N\n0.062434 0.949975 0.096359 N\n0.562434 0.550025 0.903641 N\n0.937566 0.449975 0.403641 N\n0.437566 0.050025 0.596359 N\n0.726747 0.257888 0.900133 N\n0.226747 0.242112 0.099867 N\n0.273253 0.757888 0.599867 N\n0.773253 0.742112 0.400133 N\n0.273253 0.742112 0.099867 N\n0.773253 0.757888 0.900133 N\n0.726747 0.242112 0.400133 N\n0.226747 0.257888 0.599867 N\n0.257531 0.973216 0.963400 N\n0.757531 0.526784 0.036600 N\n0.742469 0.473216 0.536600 N\n0.242469 0.026784 0.463400 N\n0.742469 0.026784 0.036600 N\n0.242469 0.473216 0.963400 N\n0.257531 0.526784 0.463400 N\n0.757531 0.973216 0.536600 N\n0.021289 0.146560 0.710980 N\n0.521289 0.353440 0.289020 N\n0.978711 0.646560 0.789020 N\n0.478711 0.853440 0.210980 N\n0.978711 0.853440 0.289020 N\n0.478711 0.646560 0.710980 N\n0.021289 0.353440 0.210980 N\n0.521289 0.146560 0.789020 N\n0.373204 0.899125 0.772093 N\n0.873204 0.600875 0.227907 N\n0.626796 0.399125 0.727907 N\n0.126796 0.100875 0.272093 N\n0.626796 0.100875 0.227907 N\n0.126796 0.399125 0.772093 N\n0.373204 0.600875 0.272093 N\n0.873204 0.899125 0.727907 N\n0.260217 0.153609 0.799791 N\n0.760217 0.346391 0.200209 N\n0.739783 0.653609 0.700209 N\n0.239783 0.846391 0.299791 N\n0.739783 0.846391 0.200209 N\n0.239783 0.653609 0.799791 N\n0.260217 0.346391 0.299791 N\n0.760217 0.153609 0.700209 N\n0.116658 0.904593 0.790286 N\n0.616658 0.595407 0.209714 N\n0.883342 0.404593 0.709714 N\n0.383342 0.095407 0.290286 N\n0.883342 0.095407 0.209714 N\n0.383342 0.404593 0.790286 N\n0.116658 0.595407 0.290286 N\n0.616658 0.904593 0.709714 N\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Mn",
"Si",
"N"
],
"chemical_system": "Mn-N-Si",
"density": 3.3970259384665455,
"density_atomic": 0.08468454168338539,
"volume": 1417.0236694277735,
"volume_molar": 7.111263331288134,
"formula_full": "Mn16 Si40 N64",
"formula_reduced": "Mn2Si5N8",
"formula_anonymous": "A2B5C8",
"energy": -1010.85754935,
"energy_per_atom": -8.42381291125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -987.75354935,
"band_gap": 0.7123999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9999977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.293000Z",
"spacegroup": 61
},
{
"id": "mp-1213596",
"created_at": "2022-09-04T14:44:55.164867Z",
"structure_string": "Fe16 W24 O96\n1.0\n0.000000 -9.460476 0.000000\n-15.280188 0.000000 5.296400\n0.061334 0.000000 -16.121959\nFe W O\n16 24 96\ndirect\n0.973997 0.314690 0.933048 Fe\n0.026003 0.685310 0.066952 Fe\n0.473997 0.685310 0.566952 Fe\n0.526003 0.314690 0.433048 Fe\n0.982819 0.916721 0.810573 Fe\n0.017181 0.083279 0.189427 Fe\n0.482819 0.083279 0.689427 Fe\n0.517181 0.916721 0.310573 Fe\n0.534214 0.819210 0.937884 Fe\n0.465786 0.180790 0.062116 Fe\n0.034214 0.180790 0.562116 Fe\n0.965786 0.819210 0.437884 Fe\n0.539563 0.453595 0.824748 Fe\n0.460437 0.546405 0.175252 Fe\n0.039563 0.546405 0.675252 Fe\n0.960437 0.453595 0.324748 Fe\n0.611576 0.250282 0.889973 W\n0.388424 0.749718 0.110027 W\n0.111576 0.749718 0.610027 W\n0.888424 0.250282 0.389973 W\n0.246869 0.987698 0.994362 W\n0.753131 0.012302 0.005638 W\n0.746869 0.012302 0.505638 W\n0.253131 0.987698 0.494362 W\n0.873256 0.363030 0.723927 W\n0.126744 0.636970 0.276073 W\n0.373256 0.636970 0.776073 W\n0.626744 0.363030 0.223927 W\n0.744865 0.519126 0.516764 W\n0.255135 0.480874 0.483236 W\n0.244865 0.480874 0.983236 W\n0.755135 0.519126 0.016764 W\n0.870259 0.713191 0.861972 W\n0.129741 0.286809 0.138028 W\n0.370259 0.286809 0.638028 W\n0.629741 0.713191 0.361972 W\n0.615951 0.885129 0.734320 W\n0.384049 0.114871 0.265680 W\n0.115951 0.114871 0.765680 W\n0.884049 0.885129 0.234320 W\n0.389893 0.912443 0.992841 O\n0.610107 0.087557 0.007159 O\n0.889893 0.087557 0.507159 O\n0.110107 0.912443 0.492841 O\n0.603569 0.165548 0.783325 O\n0.396431 0.834452 0.216675 O\n0.103569 0.834452 0.716675 O\n0.896431 0.165548 0.283325 O\n0.862346 0.998710 0.909440 O\n0.137654 0.001290 0.090560 O\n0.362346 0.001290 0.590560 O\n0.637654 0.998710 0.409440 O\n0.887688 0.501058 0.583799 O\n0.112312 0.498942 0.416201 O\n0.387688 0.498942 0.916201 O\n0.612312 0.501058 0.083799 O\n0.814376 0.905607 0.500361 O\n0.185624 0.094393 0.499639 O\n0.314376 0.094393 0.999639 O\n0.685624 0.905607 0.000361 O\n0.788027 0.253086 0.935124 O\n0.211973 0.746914 0.064876 O\n0.288027 0.746914 0.564876 O\n0.711973 0.253086 0.435124 O\n0.556110 0.863799 0.832106 O\n0.443890 0.136201 0.167894 O\n0.056110 0.136201 0.667894 O\n0.943890 0.863799 0.332106 O\n0.655899 0.621382 0.574006 O\n0.344101 0.378618 0.425994 O\n0.155899 0.378618 0.925994 O\n0.844101 0.621382 0.074006 O\n0.681597 0.727474 0.881610 O\n0.318403 0.272526 0.118390 O\n0.181597 0.272526 0.618390 O\n0.818403 0.727474 0.381610 O\n0.898964 0.623501 0.759970 O\n0.101036 0.376499 0.240030 O\n0.398964 0.376499 0.740030 O\n0.601036 0.623501 0.259970 O\n0.692833 0.403583 0.734157 O\n0.307167 0.596417 0.265843 O\n0.192833 0.596417 0.765843 O\n0.807167 0.403583 0.234157 O\n0.384501 0.733029 0.874119 O\n0.615499 0.266971 0.125881 O\n0.884501 0.266971 0.625881 O\n0.115499 0.733029 0.374119 O\n0.538471 0.987569 0.734458 O\n0.461529 0.012431 0.265542 O\n0.038471 0.012431 0.765542 O\n0.961529 0.987569 0.234458 O\n0.911268 0.328980 0.817518 O\n0.088732 0.671020 0.182482 O\n0.411268 0.671020 0.682482 O\n0.588732 0.328980 0.317518 O\n0.807650 0.891631 0.735417 O\n0.192350 0.108369 0.264583 O\n0.307650 0.108369 0.764583 O\n0.692350 0.891631 0.235417 O\n0.572396 0.355607 0.878056 O\n0.427604 0.644393 0.121944 O\n0.072396 0.644393 0.621944 O\n0.927604 0.355607 0.378056 O\n0.935713 0.813884 0.850873 O\n0.064287 0.186116 0.149127 O\n0.435713 0.186116 0.649127 O\n0.564287 0.813884 0.350873 O\n0.981891 0.773700 0.538411 O\n0.018109 0.226300 0.461589 O\n0.481891 0.226300 0.961589 O\n0.518109 0.773700 0.038411 O\n0.880964 0.430318 0.996538 O\n0.119036 0.569682 0.003462 O\n0.380964 0.569682 0.503462 O\n0.619036 0.430318 0.496538 O\n0.144696 0.945284 0.894558 O\n0.855304 0.054716 0.105442 O\n0.644696 0.054716 0.605442 O\n0.355304 0.945284 0.394558 O\n0.960651 0.694723 0.953375 O\n0.039349 0.305277 0.046625 O\n0.460651 0.305277 0.546625 O\n0.539349 0.694723 0.453375 O\n0.562897 0.798686 0.635319 O\n0.437103 0.201314 0.364681 O\n0.062897 0.201314 0.864681 O\n0.937103 0.798686 0.135319 O\n0.688690 0.522923 0.912065 O\n0.311310 0.477077 0.087935 O\n0.188690 0.477077 0.587935 O\n0.811310 0.522923 0.412065 O\n0.997424 0.447359 0.719742 O\n0.002576 0.552641 0.280258 O\n0.497424 0.552641 0.780258 O\n0.502576 0.447359 0.219742 O\n",
"nsites": 136,
"nelements": 3,
"elements": [
"Fe",
"W",
"O"
],
"chemical_system": "Fe-O-W",
"density": 4.881145668848989,
"density_atomic": 0.05843223233910492,
"volume": 2327.482530715911,
"volume_molar": 10.306196629714881,
"formula_full": "Fe16 W24 O96",
"formula_reduced": "Fe2(WO4)3",
"formula_anonymous": "A2B3C12",
"energy": -1190.20033621,
"energy_per_atom": -8.751473060367646,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -981.64033621,
"band_gap": 2.6917,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9999976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.804000Z",
"spacegroup": 14
},
{
"id": "mp-1199719",
"created_at": "2022-09-04T14:42:54.129994Z",
"structure_string": "Na24 Fe16 P16 O64 F24\n1.0\n0.000000 0.000000 10.755782\n12.938186 0.000000 0.000000\n-0.000000 12.955431 0.000000\nNa Fe P O F\n24 16 16 64 24\ndirect\n0.000000 0.621647 0.088845 Na\n0.000000 0.378353 0.911155 Na\n0.000000 0.121647 0.411155 Na\n0.000000 0.878353 0.588845 Na\n0.500000 0.628084 0.366791 Na\n0.500000 0.371916 0.633209 Na\n0.500000 0.128084 0.133209 Na\n0.500000 0.871916 0.866791 Na\n0.500000 0.882732 0.151480 Na\n0.500000 0.117268 0.848520 Na\n0.500000 0.382732 0.348520 Na\n0.500000 0.617268 0.651480 Na\n0.000000 0.870611 0.118928 Na\n0.000000 0.129389 0.881072 Na\n0.000000 0.370611 0.381072 Na\n0.000000 0.629389 0.618928 Na\n0.500000 0.596035 0.127318 Na\n0.500000 0.403965 0.872682 Na\n0.500000 0.096035 0.372682 Na\n0.500000 0.903965 0.627318 Na\n0.000000 0.837212 0.875777 Na\n0.000000 0.162788 0.124223 Na\n0.000000 0.337212 0.624223 Na\n0.000000 0.662788 0.375777 Na\n0.188765 0.500717 0.248350 Fe\n0.188765 0.499283 0.751650 Fe\n0.811235 0.000717 0.251650 Fe\n0.811235 0.999283 0.748350 Fe\n0.811235 0.499283 0.751650 Fe\n0.811235 0.500717 0.248350 Fe\n0.188765 0.999283 0.748350 Fe\n0.188765 0.000717 0.251650 Fe\n0.310152 0.751692 0.503124 Fe\n0.310152 0.248308 0.496876 Fe\n0.689848 0.251692 0.996876 Fe\n0.689848 0.748308 0.003124 Fe\n0.689848 0.248308 0.496876 Fe\n0.689848 0.751692 0.503124 Fe\n0.310152 0.748308 0.003124 Fe\n0.310152 0.251692 0.996876 Fe\n0.249540 0.748849 0.248396 P\n0.249540 0.251151 0.751604 P\n0.750460 0.248849 0.251604 P\n0.750460 0.751151 0.748396 P\n0.750460 0.251151 0.751604 P\n0.750460 0.748849 0.248396 P\n0.249540 0.751151 0.748396 P\n0.249540 0.248849 0.251604 P\n0.249361 0.500000 0.500000 P\n0.750639 0.000000 0.000000 P\n0.750639 0.500000 0.500000 P\n0.249361 -0.000000 0.000000 P\n0.248982 0.500000 0.000000 P\n0.751018 0.000000 0.500000 P\n0.751018 0.500000 0.000000 P\n0.248982 0.000000 0.500000 P\n0.346423 0.744832 0.159413 O\n0.346423 0.255168 0.840587 O\n0.653577 0.244832 0.340587 O\n0.653577 0.755168 0.659413 O\n0.653577 0.255168 0.840587 O\n0.653577 0.744832 0.159413 O\n0.346423 0.755168 0.659413 O\n0.346423 0.244832 0.340587 O\n0.842478 0.656501 0.240796 O\n0.842478 0.343499 0.759204 O\n0.157522 0.156501 0.259204 O\n0.157522 0.843499 0.740796 O\n0.157522 0.343499 0.759204 O\n0.157522 0.656501 0.240796 O\n0.842478 0.843499 0.740796 O\n0.842478 0.156501 0.259204 O\n0.323626 0.756044 0.850404 O\n0.323626 0.243956 0.149596 O\n0.676374 0.256044 0.649596 O\n0.676374 0.743956 0.350404 O\n0.676374 0.243956 0.149596 O\n0.676374 0.756044 0.850404 O\n0.323626 0.743956 0.350404 O\n0.323626 0.256044 0.649596 O\n0.170363 0.847977 0.240302 O\n0.170363 0.152023 0.759698 O\n0.829637 0.347977 0.259698 O\n0.829637 0.652023 0.740302 O\n0.829637 0.152023 0.759698 O\n0.829637 0.847977 0.240302 O\n0.170363 0.652023 0.740302 O\n0.170363 0.347977 0.259698 O\n0.162357 0.510614 0.404965 O\n0.162357 0.489386 0.595035 O\n0.837643 0.010614 0.095035 O\n0.837643 0.989386 0.904965 O\n0.837643 0.489386 0.595035 O\n0.837643 0.510614 0.404965 O\n0.162357 0.989386 0.904965 O\n0.162357 0.010614 0.095035 O\n0.334416 0.904068 0.506381 O\n0.334416 0.095932 0.493619 O\n0.665584 0.404068 0.993619 O\n0.665584 0.595932 0.006381 O\n0.665584 0.095932 0.493619 O\n0.665584 0.904068 0.506381 O\n0.334416 0.595932 0.006381 O\n0.334416 0.404068 0.993619 O\n0.163222 0.494363 0.095560 O\n0.163222 0.505637 0.904440 O\n0.836778 0.994363 0.404440 O\n0.836778 0.005637 0.595560 O\n0.836778 0.505637 0.904440 O\n0.836778 0.494363 0.095560 O\n0.163222 0.005637 0.595560 O\n0.163222 0.994363 0.404440 O\n0.336868 0.595163 0.510285 O\n0.336868 0.404837 0.489715 O\n0.663132 0.095163 0.989715 O\n0.663132 0.904837 0.010285 O\n0.663132 0.404837 0.489715 O\n0.663132 0.595163 0.510285 O\n0.336868 0.904837 0.010285 O\n0.336868 0.095163 0.989715 O\n0.000000 0.501549 0.252870 F\n0.000000 0.498451 0.747130 F\n0.000000 0.001549 0.247130 F\n0.000000 0.998451 0.752870 F\n0.500000 0.747421 0.500538 F\n0.500000 0.252579 0.499462 F\n0.500000 0.247421 0.999462 F\n0.500000 0.752579 0.000538 F\n0.369176 0.511133 0.257268 F\n0.369176 0.488867 0.742732 F\n0.630824 0.011133 0.242732 F\n0.630824 0.988867 0.757268 F\n0.630824 0.488867 0.742732 F\n0.630824 0.511133 0.257268 F\n0.369176 0.988867 0.757268 F\n0.369176 0.011133 0.242732 F\n0.129687 0.743424 0.512453 F\n0.129687 0.256576 0.487547 F\n0.870313 0.243424 0.987547 F\n0.870313 0.756576 0.012453 F\n0.870313 0.256576 0.487547 F\n0.870313 0.743424 0.512453 F\n0.129687 0.756576 0.012453 F\n0.129687 0.243424 0.987547 F\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Na-O-P",
"density": 3.1506976718097426,
"density_atomic": 0.07987212608318828,
"volume": 1802.8817694175484,
"volume_molar": 7.539727631298847,
"formula_full": "Na24 Fe16 P16 O64 F24",
"formula_reduced": "Na3Fe2P2O8F3",
"formula_anonymous": "A2B2C3D3E8",
"energy": -986.73001413,
"energy_per_atom": -6.852291764791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -895.5780141299999,
"band_gap": 2.2243,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 79.9999965,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.108000Z",
"spacegroup": 55
},
{
"id": "mp-33239",
"created_at": "2022-09-04T14:46:23.574865Z",
"structure_string": "Pu16 S24\n1.0\n-4.149880 4.149880 12.558102\n4.149880 -4.149880 12.558102\n4.149880 4.149880 -12.558102\nPu S\n16 24\ndirect\n0.084751 0.584751 0.500000 Pu\n0.875000 0.245180 0.870180 Pu\n0.345684 0.455862 0.379692 Pu\n0.665249 0.665249 0.000000 Pu\n0.375000 0.004820 0.129820 Pu\n0.076171 0.965992 0.620308 Pu\n0.544138 0.923829 0.889821 Pu\n0.995180 0.125000 0.370180 Pu\n0.334751 0.334751 0.000000 Pu\n0.754820 0.625000 0.629820 Pu\n0.034008 0.654316 0.110179 Pu\n0.415249 0.915249 0.500000 Pu\n0.205862 0.595684 0.879692 Pu\n0.673829 0.794138 0.389821 Pu\n0.404316 0.284008 0.610179 Pu\n0.715992 0.326171 0.120308 Pu\n0.028101 0.924114 0.744829 S\n0.740396 0.491466 0.097953 S\n0.009604 0.607557 0.251069 S\n0.393513 0.642443 0.902047 S\n0.356487 0.758534 0.748931 S\n0.179284 0.283272 0.255171 S\n0.721899 0.966728 0.396013 S\n0.570716 0.325886 0.603987 S\n0.687888 0.596558 0.752594 S\n0.403442 0.156036 0.091331 S\n0.674114 0.278101 0.244829 S\n0.064705 0.312112 0.908669 S\n0.033272 0.429284 0.755171 S\n0.392443 0.643513 0.402047 S\n0.843964 0.935295 0.247406 S\n0.241466 0.990396 0.597953 S\n0.357557 0.259604 0.751069 S\n0.075886 0.820716 0.103987 S\n0.716728 0.971899 0.896013 S\n0.346558 0.937888 0.252594 S\n0.685295 0.093964 0.747406 S\n0.062112 0.314705 0.408669 S\n0.508534 0.606487 0.248931 S\n0.906036 0.653442 0.591331 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Pu",
"S"
],
"chemical_system": "Pu-S",
"density": 8.971020422143269,
"density_atomic": 0.04623862559731869,
"volume": 865.0776160249785,
"volume_molar": 13.024047930069132,
"formula_full": "Pu16 S24",
"formula_reduced": "Pu2S3",
"formula_anonymous": "A2B3",
"energy": -408.63301752,
"energy_per_atom": -10.215825438,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.56101752,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.9999881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.413000Z",
"spacegroup": 122
},
{
"id": "mp-530444",
"created_at": "2022-09-04T14:40:21.788141Z",
"structure_string": "Mg10 Mn20 O40\n1.0\n2.933214 23.237775 0.000000\n-2.933214 23.237775 0.000000\n0.000000 0.706952 5.827946\nMg Mn O\n10 20 40\ndirect\n0.400953 0.400953 0.599988 Mg\n0.451662 0.451662 0.047961 Mg\n0.850280 0.850280 0.649067 Mg\n0.198367 0.198367 0.801608 Mg\n0.248786 0.248786 0.249991 Mg\n0.646297 0.646297 0.843240 Mg\n0.799581 0.799581 0.200819 Mg\n0.049634 0.049634 0.440244 Mg\n0.123643 0.123643 0.124314 Mg\n0.526367 0.526367 0.723803 Mg\n0.726271 0.228867 0.526494 Mn\n0.125696 0.625578 0.124648 Mn\n0.228867 0.726271 0.526494 Mn\n0.926358 0.926358 0.325397 Mn\n0.926204 0.926204 0.824953 Mn\n0.524397 0.024052 0.725164 Mn\n0.625578 0.125696 0.124648 Mn\n0.324940 0.324940 0.924997 Mn\n0.324935 0.324935 0.424908 Mn\n0.922434 0.422737 0.322403 Mn\n0.024052 0.524397 0.725164 Mn\n0.600535 0.600535 0.410773 Mn\n0.723248 0.723248 0.524996 Mn\n0.723512 0.723512 0.024508 Mn\n0.323984 0.826345 0.924936 Mn\n0.422737 0.922434 0.322403 Mn\n0.003397 0.003397 0.006554 Mn\n0.123349 0.123349 0.622730 Mn\n0.826345 0.323984 0.924936 Mn\n0.527283 0.527283 0.232494 Mn\n0.477656 0.477656 0.297088 O\n0.479446 0.479446 0.755090 O\n0.150474 0.700762 0.075256 O\n0.152402 0.701695 0.575331 O\n0.876268 0.876268 0.899195 O\n0.876272 0.876272 0.348765 O\n0.976337 0.976337 0.751807 O\n0.975090 0.975090 0.305490 O\n0.549058 0.099443 0.675567 O\n0.550340 0.100802 0.174396 O\n0.700762 0.150474 0.075256 O\n0.701695 0.152402 0.575331 O\n0.274803 0.274803 0.499845 O\n0.274802 0.274802 0.949401 O\n0.374951 0.374951 0.350013 O\n0.374945 0.374945 0.900539 O\n0.947731 0.497396 0.274592 O\n0.948926 0.499521 0.774515 O\n0.099443 0.549058 0.675567 O\n0.100802 0.550340 0.174396 O\n0.672703 0.672703 0.095504 O\n0.673972 0.673972 0.547855 O\n0.773529 0.773529 0.950843 O\n0.773519 0.773519 0.500981 O\n0.352738 0.884086 0.868224 O\n0.350976 0.900187 0.382847 O\n0.497396 0.947731 0.274592 O\n0.499521 0.948926 0.774515 O\n0.073887 0.073887 0.704329 O\n0.077179 0.077179 0.145666 O\n0.172779 0.172779 0.550273 O\n0.170851 0.170851 0.095414 O\n0.754352 0.296181 0.467290 O\n0.763639 0.301217 0.982747 O\n0.884086 0.352738 0.868224 O\n0.900187 0.350976 0.382847 O\n0.576467 0.576467 0.141232 O\n0.572852 0.572852 0.708775 O\n0.296181 0.754352 0.467290 O\n0.301217 0.763639 0.982747 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.142115879629129,
"density_atomic": 0.08810777493778298,
"volume": 794.481531844724,
"volume_molar": 6.834970879984787,
"formula_full": "Mg10 Mn20 O40",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -558.57639282,
"energy_per_atom": -7.979662754571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -497.73639282,
"band_gap": 0.3109000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 79.9999459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.967000Z",
"spacegroup": 8
}
]
}