HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12109",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12107",
"results": [
{
"id": "mp-584239",
"created_at": "2022-09-04T14:39:38.376357Z",
"structure_string": "Li4 Co12 P12 O44\n1.0\n9.666469 0.000000 0.000000\n0.000000 9.847341 0.000000\n0.000000 5.139793 8.945244\nLi Co P O\n4 12 12 44\ndirect\n0.171328 0.696486 0.796251 Li\n0.671328 0.303514 0.703749 Li\n0.828672 0.303514 0.203749 Li\n0.328672 0.696486 0.296251 Li\n0.631639 0.727259 0.128657 Co\n0.368738 0.085129 0.232116 Co\n0.625158 0.100187 0.396672 Co\n0.368361 0.272741 0.871343 Co\n0.631262 0.914871 0.767884 Co\n0.868738 0.914871 0.267884 Co\n0.374842 0.899813 0.603328 Co\n0.125158 0.899813 0.103328 Co\n0.868361 0.727259 0.628657 Co\n0.874842 0.100187 0.896672 Co\n0.131639 0.272741 0.371343 Co\n0.131262 0.085129 0.732116 Co\n0.433690 0.405691 0.244997 P\n0.662056 0.107515 0.065507 P\n0.921598 0.763207 0.929327 P\n0.566310 0.594309 0.755003 P\n0.078402 0.236793 0.070673 P\n0.421598 0.236793 0.570673 P\n0.837944 0.107515 0.565507 P\n0.578402 0.763207 0.429327 P\n0.337944 0.892485 0.934493 P\n0.933690 0.594309 0.255003 P\n0.162056 0.892485 0.434493 P\n0.066310 0.405691 0.744997 P\n0.720416 0.227898 0.910331 O\n0.507164 0.914709 0.416320 O\n0.779584 0.227898 0.410331 O\n0.523040 0.731597 0.309332 O\n0.476960 0.268403 0.690668 O\n0.981163 0.545581 0.640658 O\n0.984045 0.750137 0.245488 O\n0.263519 0.223807 0.564370 O\n0.023040 0.268403 0.190668 O\n0.484045 0.249863 0.254512 O\n0.503012 0.111431 0.065304 O\n0.279584 0.772102 0.089669 O\n0.273415 0.054333 0.905227 O\n0.236481 0.223807 0.064370 O\n0.529451 0.620485 0.585783 O\n0.222084 0.419902 0.728665 O\n0.728677 0.126111 0.195145 O\n0.220416 0.772102 0.589669 O\n0.481163 0.454419 0.859342 O\n0.518837 0.545581 0.140658 O\n0.470549 0.379515 0.414217 O\n0.271323 0.873889 0.804855 O\n0.228677 0.873889 0.304855 O\n0.773415 0.945667 0.594773 O\n0.777916 0.580098 0.271335 O\n0.018837 0.454419 0.359342 O\n0.007164 0.085291 0.083680 O\n0.976960 0.731597 0.809332 O\n0.992836 0.914709 0.916320 O\n0.722084 0.580098 0.771335 O\n0.226585 0.054333 0.405227 O\n0.277916 0.419902 0.228665 O\n0.736481 0.776193 0.435630 O\n0.763519 0.776193 0.935630 O\n0.492836 0.085291 0.583680 O\n0.003012 0.888569 0.434696 O\n0.029451 0.379515 0.914217 O\n0.771323 0.126111 0.695145 O\n0.496988 0.888569 0.934696 O\n0.726585 0.945667 0.094773 O\n0.970549 0.620485 0.085783 O\n0.015955 0.249863 0.754512 O\n0.996988 0.111431 0.565304 O\n0.515955 0.750137 0.745488 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.5309993666103363,
"density_atomic": 0.08455775916455444,
"volume": 851.4889787923981,
"volume_molar": 7.12192567482844,
"formula_full": "Li4 Co12 P12 O44",
"formula_reduced": "LiCo3P3O11",
"formula_anonymous": "AB3C3D11",
"energy": -529.91948644,
"energy_per_atom": -7.359992867222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -480.03548644,
"band_gap": 2.2134000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.8324245,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.083000Z",
"spacegroup": 14
},
{
"id": "mp-1282190",
"created_at": "2022-09-04T14:39:38.382829Z",
"structure_string": "Sr4 V2 Mo2 O12\n1.0\n-4.017997 3.995080 0.000381\n-4.018919 -3.995907 0.000391\n-4.021054 -0.000712 8.029261\nSr V Mo O\n4 2 2 12\ndirect\n0.384978 0.884908 0.230157 Sr\n0.884710 0.384830 0.230246 Sr\n0.115093 0.615180 0.769923 Sr\n0.615042 0.115074 0.769919 Sr\n0.500180 0.500234 0.999542 V\n0.000272 0.000218 0.999534 V\n0.250024 0.250044 0.499971 Mo\n0.749979 0.749939 0.500076 Mo\n0.375751 0.375457 0.248899 O\n0.875811 0.875323 0.248605 O\n0.124331 0.124383 0.751649 O\n0.623975 0.624435 0.751325 O\n0.762793 0.236870 0.000239 O\n0.236906 0.762774 0.000328 O\n0.250455 0.250279 0.999984 O\n0.749582 0.749823 0.999793 O\n0.510019 0.990054 0.499816 O\n0.990359 0.510327 0.499497 O\n0.000297 0.000060 0.500323 O\n0.499443 0.499786 0.500173 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"V",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sr-V",
"density": 5.385962410442902,
"density_atomic": 0.07757387037236363,
"volume": 257.81877201688746,
"volume_molar": 7.763104678280227,
"formula_full": "Sr4 V2 Mo2 O12",
"formula_reduced": "Sr2VMoO6",
"formula_anonymous": "ABC2D6",
"energy": -161.10613903,
"energy_per_atom": -8.0553069515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.05813903,
"band_gap": 0.3704,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0079707,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.156000Z",
"spacegroup": 42
},
{
"id": "mp-780868",
"created_at": "2022-09-04T14:39:38.455933Z",
"structure_string": "Fe8 O14 F2\n1.0\n3.014529 -6.416752 0.000000\n3.014529 6.416752 0.000000\n0.000000 0.000000 6.635584\nFe O F\n8 14 2\ndirect\n0.375657 0.624343 0.020619 Fe\n0.874389 0.125611 0.993301 Fe\n0.634416 0.884575 0.492172 Fe\n0.115425 0.365584 0.492172 Fe\n0.365584 0.115425 0.992172 Fe\n0.884575 0.634416 0.992172 Fe\n0.624343 0.375657 0.520619 Fe\n0.125611 0.874389 0.493301 Fe\n0.219328 0.275748 0.999208 O\n0.724252 0.780672 0.999208 O\n0.375957 0.624043 0.317432 O\n0.874057 0.125943 0.296942 O\n0.126667 0.873333 0.187759 O\n0.873333 0.126667 0.687759 O\n0.529644 0.973062 0.999704 O\n0.026938 0.470356 0.999704 O\n0.275748 0.219328 0.499208 O\n0.780672 0.724252 0.499208 O\n0.973062 0.529644 0.499704 O\n0.470356 0.026938 0.499704 O\n0.624043 0.375957 0.817432 O\n0.125943 0.874057 0.796942 O\n0.376029 0.623971 0.701779 F\n0.623971 0.376029 0.201779 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.584556455386179,
"density_atomic": 0.09349047664328379,
"volume": 256.71063900522023,
"volume_molar": 6.44144834449576,
"formula_full": "Fe8 O14 F2",
"formula_reduced": "Fe4O7F",
"formula_anonymous": "AB4C7",
"energy": -175.87213954,
"energy_per_atom": -7.328005814166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.28213954,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.3141887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.973000Z",
"spacegroup": 36
},
{
"id": "mp-1207289",
"created_at": "2022-09-04T14:39:43.644157Z",
"structure_string": "Eu2 Cl2 F1\n1.0\n5.977440 0.000000 0.000000\n0.000000 5.977440 0.000000\n0.000000 0.000000 13.465095\nEu Cl F\n2 2 1\ndirect\n0.500000 0.500000 0.172714 Eu\n0.500000 0.500000 0.827286 Eu\n0.500000 0.500000 0.638208 Cl\n0.500000 0.500000 0.361792 Cl\n0.500000 0.500000 0.000000 F\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Eu",
"Cl",
"F"
],
"chemical_system": "Cl-Eu-F",
"density": 1.3593167555641599,
"density_atomic": 0.010392741653237829,
"volume": 481.1050025901745,
"volume_molar": 57.945640918763914,
"formula_full": "Eu2 Cl2 F1",
"formula_reduced": "Eu2Cl2F",
"formula_anonymous": "AB2C2",
"energy": -34.56656376,
"energy_per_atom": -6.913312752,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.10456376,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.3708547,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.839000Z",
"spacegroup": 123
},
{
"id": "mp-1517157",
"created_at": "2022-09-04T14:39:38.699689Z",
"structure_string": "Ca1 La1 Cr1 Sn1 O6\n1.0\n-0.000000 -4.052587 -4.052587\n4.052587 0.000000 -4.052587\n4.052587 -4.052587 0.000000\nCa La Cr Sn O\n1 1 1 1 6\ndirect\n-0.000000 0.000000 -0.000000 Ca\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Cr\n0.750000 0.750000 0.750000 Sn\n0.730465 0.269535 0.269535 O\n0.269535 0.730465 0.730465 O\n0.730465 0.269535 0.730465 O\n0.269535 0.730465 0.269535 O\n0.730465 0.730465 0.269535 O\n0.269535 0.269535 0.730465 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"La",
"Cr",
"Sn",
"O"
],
"chemical_system": "Ca-Cr-La-O-Sn",
"density": 5.559695724811691,
"density_atomic": 0.0751230070113193,
"volume": 133.11501226905403,
"volume_molar": 8.016373411533703,
"formula_full": "Ca1 La1 Cr1 Sn1 O6",
"formula_reduced": "CaLaCrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -73.7266976,
"energy_per_atom": -7.372669759999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.6056976,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.482000Z",
"spacegroup": 216
},
{
"id": "mp-1211683",
"created_at": "2022-09-04T14:39:38.715939Z",
"structure_string": "Li4 Sm4 C16 O40\n1.0\n7.508879 0.000000 0.000000\n0.000000 9.569853 0.000000\n0.000000 3.223291 12.174759\nLi Sm C O\n4 4 16 40\ndirect\n0.304883 0.591455 0.294429 Li\n0.695117 0.408545 0.705571 Li\n0.304883 0.908545 0.705571 Li\n0.695117 0.091455 0.294429 Li\n0.775779 0.713379 0.255169 Sm\n0.224221 0.286621 0.744831 Sm\n0.775779 0.786621 0.744831 Sm\n0.224221 0.213379 0.255169 Sm\n0.833577 0.371064 0.277808 C\n0.166423 0.628936 0.722192 C\n0.833577 0.128936 0.722192 C\n0.166423 0.871064 0.277808 C\n0.876396 0.750000 0.000000 C\n0.123604 0.250000 0.000000 C\n0.669853 0.750000 0.000000 C\n0.330147 0.250000 0.000000 C\n0.371822 0.882698 0.286027 C\n0.628178 0.117302 0.713973 C\n0.371822 0.617302 0.713973 C\n0.628178 0.382698 0.286027 C\n0.777765 0.834158 0.478799 C\n0.222235 0.165842 0.521201 C\n0.777765 0.665842 0.521201 C\n0.222235 0.334158 0.478799 C\n0.566176 0.508136 0.277558 O\n0.433824 0.491864 0.722442 O\n0.566176 0.991864 0.722442 O\n0.433824 0.008136 0.277558 O\n0.951587 0.762411 0.087014 O\n0.048413 0.237589 0.912986 O\n0.951587 0.737589 0.912986 O\n0.048413 0.262411 0.087014 O\n0.594295 0.748717 0.090058 O\n0.405705 0.251283 0.909942 O\n0.594295 0.751283 0.909942 O\n0.405705 0.248717 0.090058 O\n0.772104 0.885537 0.374904 O\n0.227896 0.114463 0.625096 O\n0.772104 0.614463 0.625096 O\n0.227896 0.385537 0.374904 O\n0.253273 0.519308 0.121103 O\n0.746727 0.480692 0.878897 O\n0.253273 0.980692 0.878897 O\n0.746727 0.019308 0.121103 O\n0.778689 0.906914 0.549212 O\n0.221311 0.093086 0.450788 O\n0.778689 0.593086 0.450788 O\n0.221311 0.406914 0.549212 O\n0.459856 0.767186 0.296603 O\n0.540144 0.232814 0.703397 O\n0.459856 0.732814 0.703397 O\n0.540144 0.267186 0.296603 O\n0.899707 0.245208 0.294206 O\n0.100293 0.754792 0.705794 O\n0.899707 0.254792 0.705794 O\n0.100293 0.745208 0.294206 O\n0.734838 0.425795 0.978159 O\n0.265162 0.574205 0.021841 O\n0.734838 0.074205 0.021841 O\n0.265162 0.925795 0.978159 O\n0.917593 0.489341 0.251842 O\n0.082407 0.510659 0.748158 O\n0.917593 0.010659 0.748158 O\n0.082407 0.989341 0.251842 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Sm",
"C",
"O"
],
"chemical_system": "C-Li-O-Sm",
"density": 2.77372213370861,
"density_atomic": 0.07315419373125145,
"volume": 874.8644026495396,
"volume_molar": 8.232119654170068,
"formula_full": "Li4 Sm4 C16 O40",
"formula_reduced": "LiSm(C2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -475.64143437,
"energy_per_atom": -7.43189741203125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -469.20143437,
"band_gap": 1.0669,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9991605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.494000Z",
"spacegroup": 13
},
{
"id": "mp-28306",
"created_at": "2022-09-04T14:39:38.746980Z",
"structure_string": "Mn1 Br2\n1.0\n1.948981 -3.375735 0.000000\n1.948981 3.375735 0.000000\n0.000000 0.000000 7.083515\nMn Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.212041 Br\n0.666667 0.333333 0.787959 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mn",
"Br"
],
"chemical_system": "Br-Mn",
"density": 3.8257757157706376,
"density_atomic": 0.032185961633690315,
"volume": 93.20833828558914,
"volume_molar": 18.710457772050496,
"formula_full": "Mn1 Br2",
"formula_reduced": "MnBr2",
"formula_anonymous": "AB2",
"energy": -15.94300752,
"energy_per_atom": -5.31433584,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.87500752,
"band_gap": 1.5962,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9996504,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.456000Z",
"spacegroup": 164
},
{
"id": "mp-1040304",
"created_at": "2022-09-04T14:39:38.729316Z",
"structure_string": "Hf1 Mg30 Ti1 O32\n1.0\n8.610802 0.000000 0.000000\n0.000000 8.610802 0.000000\n0.000000 0.000000 8.613041\nHf Mg Ti O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Hf\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.243457 0.243457 0.000000 Mg\n0.243457 0.756543 0.000000 Mg\n0.756543 0.243457 0.000000 Mg\n0.756543 0.756543 0.000000 Mg\n0.248598 0.248598 0.500000 Mg\n0.248598 0.751402 0.500000 Mg\n0.751402 0.248598 0.500000 Mg\n0.751402 0.751402 0.500000 Mg\n0.000000 0.248807 0.250962 Mg\n0.000000 0.751193 0.250962 Mg\n0.500000 0.244196 0.255590 Mg\n0.500000 0.755804 0.255590 Mg\n0.000000 0.248807 0.749038 Mg\n0.000000 0.751193 0.749038 Mg\n0.500000 0.244196 0.744410 Mg\n0.500000 0.755804 0.744410 Mg\n0.248807 0.000000 0.250962 Mg\n0.244196 0.500000 0.255590 Mg\n0.751193 0.000000 0.250962 Mg\n0.755804 0.500000 0.255590 Mg\n0.248807 0.000000 0.749038 Mg\n0.244196 0.500000 0.744410 Mg\n0.751193 0.000000 0.749038 Mg\n0.755804 0.500000 0.744410 Mg\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.259755 O\n0.000000 0.500000 0.250814 O\n0.500000 0.000000 0.250814 O\n0.500000 0.500000 0.249808 O\n0.000000 0.000000 0.740245 O\n0.000000 0.500000 0.749186 O\n0.500000 0.000000 0.749186 O\n0.500000 0.500000 0.750192 O\n0.250907 0.250907 0.249271 O\n0.250907 0.749093 0.249271 O\n0.749093 0.250907 0.249271 O\n0.749093 0.749093 0.249271 O\n0.250907 0.250907 0.750729 O\n0.250907 0.749093 0.750729 O\n0.749093 0.250907 0.750729 O\n0.749093 0.749093 0.750729 O\n0.000000 0.261359 0.000000 O\n0.000000 0.738641 0.000000 O\n0.500000 0.252589 0.000000 O\n0.500000 0.747411 0.000000 O\n0.000000 0.251770 0.500000 O\n0.000000 0.748230 0.500000 O\n0.500000 0.250886 0.500000 O\n0.500000 0.749114 0.500000 O\n0.261359 0.000000 0.000000 O\n0.252589 0.500000 0.000000 O\n0.738641 0.000000 0.000000 O\n0.747411 0.500000 0.000000 O\n0.251770 0.000000 0.500000 O\n0.250886 0.500000 0.500000 O\n0.748230 0.000000 0.500000 O\n0.749114 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Ti",
"O"
],
"chemical_system": "Hf-Mg-O-Ti",
"density": 3.815749678382538,
"density_atomic": 0.10021581285169574,
"volume": 638.6217721419905,
"volume_molar": 6.009172194124552,
"formula_full": "Hf1 Mg30 Ti1 O32",
"formula_reduced": "HfMg30TiO32",
"formula_anonymous": "ABC30D32",
"energy": -413.55918322,
"energy_per_atom": -6.4618622378125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -391.57518322,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1347104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.806000Z",
"spacegroup": 123
},
{
"id": "mp-1205014",
"created_at": "2022-09-04T14:39:38.734210Z",
"structure_string": "Pu8 I4 O40\n1.0\n11.103192 0.000000 0.000000\n0.000000 6.880343 0.000000\n0.000000 6.847984 11.386196\nPu I O\n8 4 40\ndirect\n0.705100 0.907740 0.682287 Pu\n0.794900 0.907740 0.182287 Pu\n0.294900 0.092260 0.317713 Pu\n0.205100 0.092260 0.817713 Pu\n0.754320 0.547680 0.539022 Pu\n0.745680 0.547680 0.039022 Pu\n0.245680 0.452320 0.460978 Pu\n0.254320 0.452320 0.960978 Pu\n0.797516 0.225887 0.366214 I\n0.702484 0.225887 0.866214 I\n0.202484 0.774113 0.633786 I\n0.297516 0.774113 0.133786 I\n0.767444 0.525225 0.235717 O\n0.732556 0.525225 0.735717 O\n0.232556 0.474775 0.764283 O\n0.267444 0.474775 0.264283 O\n0.554276 0.882113 0.646423 O\n0.945724 0.882113 0.146423 O\n0.445724 0.117887 0.353577 O\n0.054276 0.117887 0.853577 O\n0.778810 0.856496 0.532028 O\n0.721190 0.856496 0.032028 O\n0.221190 0.143504 0.467972 O\n0.278810 0.143504 0.967972 O\n0.896096 0.422900 0.596830 O\n0.603904 0.422900 0.096830 O\n0.103904 0.577100 0.403170 O\n0.396096 0.577100 0.903170 O\n0.670792 0.194390 0.687763 O\n0.829208 0.194390 0.187763 O\n0.329208 0.805610 0.312237 O\n0.170792 0.805610 0.812237 O\n0.857868 0.927019 0.713122 O\n0.642132 0.927019 0.213122 O\n0.142132 0.072981 0.286878 O\n0.357868 0.072981 0.786878 O\n0.953070 0.247556 0.386850 O\n0.546930 0.247556 0.886850 O\n0.046930 0.752444 0.613150 O\n0.453070 0.752444 0.113150 O\n0.727929 0.276585 0.481837 O\n0.772071 0.276585 0.981837 O\n0.272071 0.723415 0.518163 O\n0.227929 0.723415 0.018163 O\n0.605117 0.639279 0.491721 O\n0.894883 0.639279 0.991721 O\n0.394883 0.360721 0.508279 O\n0.105117 0.360721 0.008279 O\n0.822264 0.727786 0.370426 O\n0.677736 0.727786 0.870426 O\n0.177736 0.272214 0.629574 O\n0.322264 0.272214 0.129574 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Pu",
"I",
"O"
],
"chemical_system": "I-O-Pu",
"density": 5.917214293417146,
"density_atomic": 0.0597814919064989,
"volume": 869.8344310531841,
"volume_molar": 10.073587272493825,
"formula_full": "Pu8 I4 O40",
"formula_reduced": "Pu2IO10",
"formula_anonymous": "AB2C10",
"energy": -424.01966156,
"energy_per_atom": -8.15422426076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.53966156,
"band_gap": 0.0923,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9694967,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.056000Z",
"spacegroup": 14
},
{
"id": "mp-1201518",
"created_at": "2022-09-04T14:39:38.735803Z",
"structure_string": "K6 Fe10 F30\n1.0\n4.022621 0.000000 0.000000\n0.000000 12.976544 0.000000\n0.000000 0.000000 13.027741\nK Fe F\n6 10 30\ndirect\n0.972381 0.500000 0.500000 K\n0.972381 0.000000 0.000000 K\n0.971760 0.176273 0.323345 K\n0.971760 0.823727 0.676655 K\n0.971760 0.676273 0.176655 K\n0.971760 0.323727 0.823345 K\n0.443396 0.000000 0.500000 Fe\n0.443396 0.500000 0.000000 Fe\n0.461675 0.712822 0.424086 Fe\n0.461675 0.287178 0.575914 Fe\n0.461675 0.212822 0.075914 Fe\n0.461675 0.787178 0.924086 Fe\n0.461300 0.576465 0.713697 Fe\n0.461300 0.423535 0.286303 Fe\n0.461300 0.076465 0.786303 Fe\n0.461300 0.923535 0.213697 Fe\n0.946331 0.000000 0.500000 F\n0.946331 0.500000 0.000000 F\n0.961994 0.711016 0.425673 F\n0.961994 0.288984 0.574327 F\n0.961994 0.211016 0.074327 F\n0.961994 0.788984 0.925673 F\n0.461763 0.274120 0.218102 F\n0.461763 0.725880 0.781898 F\n0.461763 0.774120 0.281898 F\n0.461763 0.225880 0.718102 F\n0.961194 0.574716 0.708415 F\n0.961194 0.425284 0.291585 F\n0.961194 0.074716 0.791585 F\n0.961194 0.925284 0.208415 F\n0.448570 0.508700 0.147702 F\n0.448570 0.491300 0.852298 F\n0.448570 0.008700 0.352298 F\n0.448570 0.991300 0.647702 F\n0.450708 0.849172 0.504684 F\n0.450708 0.150828 0.495316 F\n0.450708 0.349172 0.995316 F\n0.450708 0.650828 0.004684 F\n0.467033 0.572203 0.358489 F\n0.467033 0.427797 0.641511 F\n0.467033 0.072203 0.141511 F\n0.467033 0.927797 0.858489 F\n0.468448 0.646026 0.564229 F\n0.468448 0.353974 0.435771 F\n0.468448 0.146026 0.935771 F\n0.468448 0.853974 0.064229 F\n",
"nsites": 46,
"nelements": 3,
"elements": [
"K",
"Fe",
"F"
],
"chemical_system": "F-Fe-K",
"density": 3.3281668845752908,
"density_atomic": 0.06764264100188254,
"volume": 680.0444116118971,
"volume_molar": 8.902876456039614,
"formula_full": "K6 Fe10 F30",
"formula_reduced": "K3Fe5F15",
"formula_anonymous": "A3B5C15",
"energy": -275.08937531,
"energy_per_atom": -5.980203811086956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.66937531,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.9995401,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.132000Z",
"spacegroup": 32
},
{
"id": "mp-776272",
"created_at": "2022-09-04T14:39:38.744808Z",
"structure_string": "Mn10 Fe2 O24\n1.0\n4.145757 4.142788 0.000000\n-4.145757 4.142788 0.000000\n0.000000 3.986476 12.449393\nMn Fe O\n10 2 24\ndirect\n0.500000 0.000000 0.000000 Mn\n0.166180 0.165813 0.167038 Mn\n0.666268 0.165917 0.167142 Mn\n0.834083 0.333732 0.332858 Mn\n0.834187 0.833820 0.332962 Mn\n0.000000 0.500000 0.500000 Mn\n0.165917 0.666268 0.667142 Mn\n0.165813 0.166180 0.667038 Mn\n0.833820 0.834187 0.832962 Mn\n0.333732 0.834083 0.832858 Mn\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.270863 0.236032 0.011599 O\n0.715909 0.238213 0.011412 O\n0.420166 0.386359 0.159855 O\n0.422254 0.953717 0.156128 O\n0.910828 0.379750 0.177460 O\n0.910788 0.943269 0.177208 O\n0.056731 0.089212 0.322792 O\n0.620250 0.089172 0.322540 O\n0.613641 0.579834 0.340145 O\n0.046283 0.577746 0.343872 O\n0.763968 0.729137 0.488401 O\n0.761787 0.284091 0.488588 O\n0.238213 0.715909 0.511412 O\n0.236032 0.270863 0.511599 O\n0.953717 0.422254 0.656128 O\n0.386359 0.420166 0.659855 O\n0.943269 0.910788 0.677208 O\n0.379750 0.910828 0.677460 O\n0.089212 0.056731 0.822792 O\n0.089172 0.620250 0.822540 O\n0.579834 0.613641 0.840145 O\n0.577746 0.046283 0.843872 O\n0.729137 0.763968 0.988401 O\n0.284091 0.761787 0.988588 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.058017881628021,
"density_atomic": 0.0841836546791364,
"volume": 427.6364590871349,
"volume_molar": 7.153574863140854,
"formula_full": "Mn10 Fe2 O24",
"formula_reduced": "Mn5FeO12",
"formula_anonymous": "AB5C12",
"energy": -287.23541663,
"energy_per_atom": -7.978761573055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.55541663,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0017349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.118000Z",
"spacegroup": 15
},
{
"id": "mp-1246027",
"created_at": "2022-09-04T14:39:38.882881Z",
"structure_string": "Sr32 Co16 N32\n1.0\n8.432272 0.000000 0.045198\n0.000000 16.586622 0.000000\n-2.129033 0.000000 11.371738\nSr Co N\n32 16 32\ndirect\n0.161408 0.750000 0.740449 Sr\n0.838592 0.250000 0.259551 Sr\n0.575431 0.750000 0.152559 Sr\n0.424569 0.250000 0.847441 Sr\n0.949654 0.589472 0.757506 Sr\n0.050347 0.089472 0.242494 Sr\n0.050347 0.410528 0.242494 Sr\n0.949654 0.910528 0.757506 Sr\n0.642404 0.392218 0.407753 Sr\n0.357596 0.892218 0.592247 Sr\n0.357596 0.607782 0.592247 Sr\n0.642404 0.107782 0.407753 Sr\n0.779577 0.250000 0.669646 Sr\n0.220423 0.750000 0.330354 Sr\n0.316707 0.560238 0.044231 Sr\n0.683293 0.060238 0.955769 Sr\n0.683293 0.439762 0.955769 Sr\n0.316707 0.939762 0.044231 Sr\n-0.000000 0.500000 0.500000 Sr\n-0.000000 -0.000000 0.500000 Sr\n0.409141 0.351145 0.120525 Sr\n0.590859 0.851145 0.879475 Sr\n0.590859 0.648855 0.879475 Sr\n0.409141 0.148855 0.120525 Sr\n0.086635 0.367051 0.852438 Sr\n0.913365 0.867051 0.147562 Sr\n0.913365 0.632949 0.147562 Sr\n0.086635 0.132949 0.852438 Sr\n0.694542 0.633287 0.426327 Sr\n0.305458 0.133287 0.573673 Sr\n0.305458 0.366713 0.573673 Sr\n0.694542 0.866713 0.426327 Sr\n0.919620 0.750000 0.924870 Co\n0.080380 0.250000 0.075130 Co\n0.644666 0.514923 0.199987 Co\n0.355334 0.014923 0.800013 Co\n0.355334 0.485077 0.800013 Co\n0.644666 0.985077 0.199987 Co\n0.025421 0.250000 0.517428 Co\n0.974579 0.750000 0.482572 Co\n0.656263 0.463800 0.682724 Co\n0.343737 0.963800 0.317276 Co\n0.343737 0.536200 0.317276 Co\n0.656263 0.036200 0.682724 Co\n0.641322 0.750000 0.674682 Co\n0.358678 0.250000 0.325318 Co\n0.809176 0.250000 0.992697 Co\n0.190824 0.750000 0.007303 Co\n0.559111 0.250000 0.304151 N\n0.440889 0.750000 0.695849 N\n0.817101 0.750000 0.777359 N\n0.182899 0.250000 0.222641 N\n0.462288 0.483927 0.237676 N\n0.537712 0.983927 0.762324 N\n0.537712 0.516073 0.762324 N\n0.462288 0.016073 0.237676 N\n0.371599 0.420797 0.924979 N\n0.628401 0.920797 0.075021 N\n0.628401 0.579203 0.075021 N\n0.371599 0.079203 0.924979 N\n0.823833 0.506886 0.304341 N\n0.176167 0.006886 0.695659 N\n0.176167 0.493114 0.695659 N\n0.823833 0.993114 0.304341 N\n0.619433 0.371938 0.618386 N\n0.380567 0.871938 0.381614 N\n0.380567 0.628062 0.381614 N\n0.619433 0.128062 0.618386 N\n0.078945 0.662063 0.962500 N\n0.921055 0.162063 0.037500 N\n0.921055 0.337937 0.037500 N\n0.078945 0.837937 0.962500 N\n0.765852 0.750000 0.019533 N\n0.234148 0.250000 0.980467 N\n0.990891 0.340603 0.439465 N\n0.009109 0.840603 0.560535 N\n0.009109 0.659397 0.560535 N\n0.990891 0.159397 0.439465 N\n0.859620 0.750000 0.330703 N\n0.140380 0.250000 0.669297 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Sr",
"Co",
"N"
],
"chemical_system": "Co-N-Sr",
"density": 4.375367685784133,
"density_atomic": 0.05024871712005944,
"volume": 1592.0804467277387,
"volume_molar": 11.984665689297655,
"formula_full": "Sr32 Co16 N32",
"formula_reduced": "Sr2CoN2",
"formula_anonymous": "AB2C2",
"energy": -472.79195229,
"energy_per_atom": -5.909899403624999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -461.23995229,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0269448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.563000Z",
"spacegroup": 11
}
]
}