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=10160",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=10158",
"results": [
{
"id": "mp-780288",
"created_at": "2022-09-04T14:42:17.179635Z",
"structure_string": "Li6 Si4 Ni4 O16\n1.0\n5.021067 0.000000 0.000000\n0.000000 6.404060 0.000000\n0.000000 0.261337 10.752826\nLi Si Ni O\n6 4 4 16\ndirect\n0.950564 0.130640 0.093587 Li\n0.953176 0.383581 0.326425 Li\n0.444271 0.628174 0.408530 Li\n0.049436 0.130640 0.593587 Li\n0.046824 0.383581 0.826425 Li\n0.555729 0.628174 0.908530 Li\n0.436663 0.382452 0.157935 Si\n0.942404 0.881157 0.338482 Si\n0.563337 0.382452 0.657935 Si\n0.057596 0.881157 0.838482 Si\n0.946368 0.650050 0.089282 Ni\n0.449280 0.131211 0.414591 Ni\n0.053632 0.650050 0.589282 Ni\n0.550720 0.131211 0.914591 Ni\n0.549752 0.177883 0.082341 O\n0.559953 0.588905 0.090665 O\n0.109554 0.385098 0.157175 O\n0.010420 0.887618 0.192162 O\n0.540383 0.360404 0.307172 O\n0.615866 0.895511 0.364796 O\n0.068853 0.092213 0.405729 O\n0.042758 0.658616 0.403164 O\n0.450248 0.177883 0.582341 O\n0.440047 0.588905 0.590665 O\n0.890446 0.385098 0.657175 O\n0.989580 0.887618 0.692162 O\n0.459617 0.360404 0.807172 O\n0.384134 0.895511 0.864796 O\n0.931147 0.092213 0.905729 O\n0.957242 0.658616 0.903164 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.0964763583297827,
"density_atomic": 0.08676553076059461,
"volume": 345.7594247049173,
"volume_molar": 6.940706415565445,
"formula_full": "Li6 Si4 Ni4 O16",
"formula_reduced": "Li3Si2(NiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -204.37446057,
"energy_per_atom": -6.812482019,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.21846057,
"band_gap": 1.0224,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.767000Z",
"spacegroup": 7
},
{
"id": "mp-695021",
"created_at": "2022-09-04T14:41:05.320062Z",
"structure_string": "Li6 Ti6 Fe2 P12 O48\n1.0\n7.526524 0.003078 4.354680\n2.503154 7.089826 4.359447\n0.017832 0.022278 17.450384\nLi Ti Fe P O\n6 6 2 12 48\ndirect\n0.640035 0.239666 0.411883 Li\n0.634921 0.541399 0.179016 Li\n0.970930 0.885909 0.055813 Li\n0.399421 0.471528 0.803526 Li\n0.744858 0.563140 0.642995 Li\n0.964162 0.882970 0.563526 Li\n0.141928 0.140885 0.067497 Ti\n0.361121 0.359710 0.178351 Ti\n0.147694 0.136825 0.567519 Ti\n0.357507 0.345596 0.684963 Ti\n0.641379 0.648367 0.322178 Ti\n0.859533 0.858682 0.926747 Ti\n0.868057 0.855098 0.425059 Fe\n0.643584 0.638086 0.821389 Fe\n0.044415 0.744013 0.230840 P\n0.465024 0.043762 0.375929 P\n0.248742 0.536154 0.486320 P\n0.756539 0.455424 0.016614 P\n0.045915 0.741321 0.731002 P\n0.536526 0.962705 0.125147 P\n0.463809 0.031408 0.876037 P\n0.961444 0.251669 0.263800 P\n0.251068 0.539767 0.981780 P\n0.751116 0.450397 0.520002 P\n0.538480 0.957022 0.626094 P\n0.962337 0.246106 0.767729 P\n0.990681 0.199933 0.184037 O\n0.199880 0.370507 0.004381 O\n0.371573 0.995014 0.102561 O\n0.125583 0.309459 0.238535 O\n0.310261 0.505720 0.060053 O\n0.056558 0.909862 0.136184 O\n0.504679 0.128547 0.146737 O\n0.229391 0.577323 0.219021 O\n0.278449 0.056474 0.458300 O\n0.014786 0.193355 0.683051 O\n0.434823 0.217194 0.289295 O\n0.211306 0.368799 0.498149 O\n0.073860 0.717353 0.484631 O\n0.594096 0.433102 0.113459 O\n0.380472 0.000141 0.594854 O\n0.122577 0.298104 0.753938 O\n0.419455 0.560674 0.394539 O\n0.927003 0.270728 0.026096 O\n0.298848 0.489587 0.570641 O\n0.075991 0.905928 0.635560 O\n0.558219 0.774414 0.210710 O\n0.486201 0.111090 0.663262 O\n0.233608 0.572796 0.727407 O\n0.728089 0.930819 0.044405 O\n0.282822 0.050796 0.961894 O\n0.766682 0.418257 0.275984 O\n0.525040 0.861645 0.356138 O\n0.439341 0.227463 0.796870 O\n0.935361 0.093264 0.360202 O\n0.710365 0.478619 0.436217 O\n0.077342 0.723730 0.977568 O\n0.588124 0.418502 0.614211 O\n0.877474 0.691381 0.250622 O\n0.621674 0.033274 0.397761 O\n0.408246 0.558426 0.885055 O\n0.925798 0.271670 0.529761 O\n0.782763 0.623351 0.507958 O\n0.569632 0.758680 0.700962 O\n0.008935 0.794023 0.311920 O\n0.724566 0.962664 0.540428 O\n0.777115 0.415845 0.768854 O\n0.499033 0.876247 0.846487 O\n0.936806 0.079413 0.860606 O\n0.704730 0.491028 0.936470 O\n0.886392 0.699898 0.738246 O\n0.632948 0.989510 0.900442 O\n0.803214 0.620283 0.002702 O\n0.000462 0.792299 0.814984 O\n",
"nsites": 74,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Ti",
"density": 2.821447368241491,
"density_atomic": 0.07956903161287139,
"volume": 930.0100617038235,
"volume_molar": 7.568447972698257,
"formula_full": "Li6 Ti6 Fe2 P12 O48",
"formula_reduced": "Li3Ti3Fe(PO4)6",
"formula_anonymous": "AB3C3D6E24",
"energy": -590.4705088400001,
"energy_per_atom": -7.979331200540542,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.98250884,
"band_gap": 2.3884,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9999337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.213000Z",
"spacegroup": 1
},
{
"id": "mp-752939",
"created_at": "2022-09-04T14:42:55.036621Z",
"structure_string": "Fe2 O2 F2\n1.0\n3.191405 -3.574784 0.000000\n3.191405 3.574784 0.000000\n0.000000 0.000000 3.074399\nFe O F\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.300180 0.300180 0.000000 O\n0.699820 0.699820 0.000000 O\n0.191566 0.808434 0.500000 F\n0.808434 0.191566 0.500000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.300784360726549,
"density_atomic": 0.08553213208523829,
"volume": 70.14907560144313,
"volume_molar": 7.0407934575962035,
"formula_full": "Fe2 O2 F2",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -42.68307124,
"energy_per_atom": -7.113845206666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.87307124,
"band_gap": 0.5958999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.113000Z",
"spacegroup": 65
},
{
"id": "mp-30987",
"created_at": "2022-09-04T14:46:20.296873Z",
"structure_string": "V6 O10\n1.0\n2.601079 5.090157 0.000000\n-2.601079 5.090157 0.000000\n0.000000 2.707621 6.550870\nV O\n6 10\ndirect\n0.628164 0.632058 0.778347 V\n0.632058 0.628164 0.278347 V\n0.371836 0.367942 0.221653 V\n0.367942 0.371836 0.721653 V\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.037144 0.350758 0.336272 O\n0.350758 0.037144 0.836272 O\n0.962856 0.649242 0.663728 O\n0.649242 0.962856 0.163728 O\n0.730718 0.427624 0.057254 O\n0.427624 0.730718 0.557254 O\n0.269282 0.572376 0.942746 O\n0.572376 0.269282 0.442746 O\n0.193757 0.806243 0.250000 O\n0.806243 0.193757 0.750000 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 4.457470510543615,
"density_atomic": 0.09223723705008087,
"volume": 173.4657337070134,
"volume_molar": 6.528969158876945,
"formula_full": "V6 O10",
"formula_reduced": "V3O5",
"formula_anonymous": "A3B5",
"energy": -143.8758863,
"energy_per_atom": -8.99224289375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.8058863,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999341,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.139000Z",
"spacegroup": 15
},
{
"id": "mp-1664953",
"created_at": "2022-09-04T14:40:15.956821Z",
"structure_string": "Li4 V6 Te2 O16\n1.0\n6.029491 -0.022407 -0.002762\n-3.034153 5.255204 0.006570\n-0.004654 0.010068 9.956732\nLi V Te O\n4 6 2 16\ndirect\n0.335204 0.666878 0.904372 Li\n0.664684 0.331742 0.404289 Li\n0.000046 0.000695 0.990161 Li\n0.000162 0.000882 0.490153 Li\n0.661500 0.831081 0.211999 V\n0.833157 0.657335 0.718363 V\n0.829068 0.171430 0.716796 V\n0.166879 0.824136 0.218392 V\n0.170935 0.342347 0.216752 V\n0.338380 0.169481 0.712178 V\n0.340205 0.671958 0.491976 Te\n0.660043 0.331792 0.991815 Te\n0.327719 0.665738 0.108954 O\n0.671941 0.337881 0.609044 O\n0.006229 0.002801 0.306829 O\n0.993801 0.996604 0.806936 O\n0.167704 0.850130 0.596023 O\n0.154663 0.315029 0.598040 O\n0.322461 0.154836 0.095395 O\n0.677589 0.832381 0.595413 O\n0.832459 0.682375 0.095947 O\n0.845022 0.159905 0.098005 O\n0.027997 0.523744 0.333686 O\n0.489687 0.965639 0.342387 O\n0.476131 0.509139 0.338621 O\n0.510086 0.475566 0.842559 O\n0.524407 0.033051 0.838871 O\n0.971840 0.495724 0.833879 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Te",
"O"
],
"chemical_system": "Li-O-Te-V",
"density": 4.455005337177787,
"density_atomic": 0.08894147698394354,
"volume": 314.81375112597686,
"volume_molar": 6.770902580229432,
"formula_full": "Li4 V6 Te2 O16",
"formula_reduced": "Li2V3TeO8",
"formula_anonymous": "AB2C3D8",
"energy": -211.04366823,
"energy_per_atom": -7.537273865357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.85166823,
"band_gap": 0.0148999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.049000Z",
"spacegroup": 9
},
{
"id": "mp-1175841",
"created_at": "2022-09-04T14:44:59.472507Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.916385 0.000000 0.000000\n-1.649812 -6.235637 0.000000\n-1.884729 0.329589 -7.651733\nLi Mn Co O\n9 2 5 16\ndirect\n0.120501 0.626561 0.867756 Li\n0.749805 0.245157 0.742359 Li\n0.001821 0.501756 0.499222 Li\n0.627886 0.119172 0.386540 Li\n0.876993 0.376665 0.128314 Li\n0.500606 0.002801 0.998747 Li\n0.377736 0.876144 0.616417 Li\n0.248488 0.749172 0.257312 Li\n0.871595 0.877365 0.621848 Li\n0.004659 0.001097 0.997918 Mn\n0.626314 0.623061 0.869344 Mn\n0.243736 0.248536 0.747263 Co\n0.498354 0.502262 0.500032 Co\n0.123074 0.125726 0.379565 Co\n0.749862 0.751487 0.257506 Co\n0.378556 0.372513 0.126346 Co\n0.932783 0.697292 0.045073 O\n0.546910 0.323594 0.924883 O\n0.777877 0.564613 0.694296 O\n0.425374 0.199328 0.552862 O\n0.677603 0.446946 0.299539 O\n0.304647 0.072492 0.176787 O\n0.172476 0.959380 0.826628 O\n0.051721 0.824351 0.421462 O\n0.321483 0.558456 0.701799 O\n0.958172 0.194110 0.573189 O\n0.202403 0.423357 0.320261 O\n0.836665 0.047575 0.186175 O\n0.070311 0.301551 0.955267 O\n0.695007 0.926671 0.830737 O\n0.559443 0.791351 0.433921 O\n0.467143 0.669452 0.060629 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.25295918417781,
"density_atomic": 0.11335819403908716,
"volume": 282.29101805349904,
"volume_molar": 5.3124882687558515,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.89795319,
"energy_per_atom": -6.5280610371875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.37995319,
"band_gap": 0.7370000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.901000Z",
"spacegroup": 1
},
{
"id": "mp-753470",
"created_at": "2022-09-04T14:41:49.440194Z",
"structure_string": "Li4 V1 Co3 O8\n1.0\n5.106080 0.000000 0.000000\n-0.006557 5.577157 0.000000\n-0.027598 -0.026632 6.485856\nLi V Co O\n4 1 3 8\ndirect\n0.010719 0.087752 0.383022 Li\n0.497377 0.425182 0.868950 Li\n0.011010 0.570818 0.125957 Li\n0.497134 0.902478 0.623802 Li\n0.498189 0.918912 0.125069 V\n0.007927 0.086748 0.862601 Co\n0.495832 0.424273 0.382588 Co\n0.003904 0.582820 0.627613 Co\n0.614868 0.064294 0.903529 O\n0.605915 0.075703 0.345505 O\n0.111554 0.416077 0.866229 O\n0.116784 0.422718 0.385836 O\n0.633063 0.575037 0.624838 O\n0.607441 0.619779 0.131260 O\n0.107195 0.904948 0.623324 O\n0.154689 0.922460 0.119876 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 3.447839185133103,
"density_atomic": 0.08662678474052503,
"volume": 184.70037931022287,
"volume_molar": 6.951823016447212,
"formula_full": "Li4 V1 Co3 O8",
"formula_reduced": "Li4VCo3O8",
"formula_anonymous": "AB3C4D8",
"energy": -108.41702395,
"energy_per_atom": -6.776063996875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.30702395,
"band_gap": 1.1025,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.570000Z",
"spacegroup": 1
},
{
"id": "mp-1340495",
"created_at": "2022-09-04T14:45:58.623180Z",
"structure_string": "La2 Ti2 Zn2 Fe2 O12\n1.0\n5.716979 0.000000 0.000000\n0.000000 5.401736 0.000000\n0.000000 5.380221 7.725243\nLa Ti Zn Fe O\n2 2 2 2 12\ndirect\n0.303833 0.235071 0.749403 La\n0.696167 0.235071 0.249403 La\n0.783673 0.495499 0.500036 Ti\n0.216327 0.495499 0.000036 Ti\n0.663198 0.735648 0.749071 Zn\n0.336802 0.735648 0.249071 Zn\n0.766856 0.997417 0.995788 Fe\n0.233144 0.997417 0.495788 Fe\n0.275748 0.377608 0.247239 O\n0.443967 0.149653 0.053099 O\n0.441308 0.751325 0.447347 O\n0.558692 0.751325 0.947347 O\n0.556033 0.149653 0.553099 O\n0.724252 0.377608 0.747239 O\n0.746964 0.670951 0.255475 O\n0.950110 0.834660 0.457480 O\n0.963610 0.252168 0.045062 O\n0.036390 0.252168 0.545062 O\n0.049890 0.834660 0.957480 O\n0.253036 0.670951 0.755475 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Ti",
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-La-O-Ti-Zn",
"density": 5.624357803973788,
"density_atomic": 0.08383355722372751,
"volume": 238.56795133511736,
"volume_molar": 7.183448918824534,
"formula_full": "La2 Ti2 Zn2 Fe2 O12",
"formula_reduced": "LaTiZnFeO6",
"formula_anonymous": "ABCDE6",
"energy": -159.98457088,
"energy_per_atom": -7.999228544,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.22857088,
"band_gap": 2.3253,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.385000Z",
"spacegroup": 7
},
{
"id": "mp-763193",
"created_at": "2022-09-04T14:41:46.099809Z",
"structure_string": "Li10 V5 O10 F5\n1.0\n3.015557 0.000000 0.000000\n0.001259 7.357296 0.000000\n-1.506068 -0.052169 13.016234\nLi V O F\n10 5 10 5\ndirect\n0.530637 0.858916 0.057733 Li\n0.926522 0.839798 0.859914 Li\n0.732133 0.869282 0.460972 Li\n0.679882 0.132965 0.355566 Li\n0.864036 0.159661 0.729994 Li\n0.327960 0.842028 0.660606 Li\n0.150497 0.859285 0.286641 Li\n0.073867 0.148969 0.142697 Li\n0.462282 0.156351 0.926247 Li\n0.262872 0.143573 0.525041 Li\n0.990586 0.493494 0.994328 V\n0.793866 0.500523 0.602998 V\n0.587101 0.483187 0.207288 V\n0.404538 0.501349 0.799888 V\n0.201840 0.500321 0.403011 V\n0.515661 0.360938 0.067929 O\n0.733264 0.355548 0.468803 O\n0.948237 0.343543 0.868230 O\n0.858699 0.653306 0.737711 O\n0.665746 0.643790 0.328630 O\n0.326361 0.347966 0.671630 O\n0.126483 0.345733 0.263958 O\n0.265406 0.645895 0.538560 O\n0.477673 0.653900 0.935232 O\n0.203524 0.999689 0.404028 O\n0.998533 0.001390 0.997559 F\n0.803675 0.999655 0.610827 F\n0.594643 0.992424 0.187052 F\n0.051641 0.660243 0.131504 F\n0.398954 0.998389 0.803349 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.3299229202186975,
"density_atomic": 0.10388435227064254,
"volume": 288.7826640324341,
"volume_molar": 5.796966172837025,
"formula_full": "Li10 V5 O10 F5",
"formula_reduced": "Li2VO2F",
"formula_anonymous": "ABC2D2",
"energy": -202.25606039,
"energy_per_atom": -6.741868679666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.57606039,
"band_gap": 0.7241,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999407,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.786000Z",
"spacegroup": 1
},
{
"id": "mp-755611",
"created_at": "2022-09-04T14:40:57.352291Z",
"structure_string": "Na2 Cr4 O8\n1.0\n0.000000 4.335075 4.335075\n4.335075 0.000000 4.335075\n4.335075 4.335075 0.000000\nNa Cr O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.936950 0.354350 0.354350 O\n0.895650 0.895650 0.313050 O\n0.354350 0.936950 0.354350 O\n0.354350 0.354350 0.354350 O\n0.895650 0.895650 0.895650 O\n0.895650 0.313050 0.895650 O\n0.354350 0.354350 0.936950 O\n0.313050 0.895650 0.895650 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Na",
"Cr",
"O"
],
"chemical_system": "Cr-Na-O",
"density": 3.8926572044490837,
"density_atomic": 0.08592275497567352,
"volume": 162.93704739755708,
"volume_molar": 7.008784531763432,
"formula_full": "Na2 Cr4 O8",
"formula_reduced": "NaCr2O4",
"formula_anonymous": "AB2C4",
"energy": -110.64850349,
"energy_per_atom": -7.9034645349999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.15650349,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.868000Z",
"spacegroup": 227
},
{
"id": "mp-1181783",
"created_at": "2022-09-04T14:43:16.331800Z",
"structure_string": "Fe2 F6\n1.0\n1.597171 4.295913 8.270013\n-3.045304 4.304903 5.383164\n-1.601773 -4.322829 -2.850137\nFe F\n2 6\ndirect\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500226 0.332655 0.573638 F\n0.095709 0.250000 0.191418 F\n0.073412 0.167345 0.573638 F\n0.499774 0.667345 0.426362 F\n0.904291 0.750000 0.808582 F\n0.926588 0.832655 0.426362 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Fe",
"F"
],
"chemical_system": "F-Fe",
"density": 3.433776364934121,
"density_atomic": 0.07330253883236501,
"volume": 109.13673833719642,
"volume_molar": 8.215460004423564,
"formula_full": "Fe2 F6",
"formula_reduced": "FeF3",
"formula_anonymous": "AB3",
"energy": -49.45459631,
"energy_per_atom": -6.18182453875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.17059631,
"band_gap": 3.0028,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.948000Z",
"spacegroup": 15
},
{
"id": "mp-770842",
"created_at": "2022-09-04T14:40:19.490207Z",
"structure_string": "Li4 Mn2 Co3 Sb3 O16\n1.0\n6.059620 0.000000 0.000000\n-2.998767 -5.323212 0.000000\n-0.339294 0.168257 -9.753688\nLi Mn Co Sb O\n4 2 3 3 16\ndirect\n0.330486 0.656077 0.881839 Li\n0.964199 0.992022 0.987562 Li\n0.974539 0.990419 0.502624 Li\n0.656083 0.329833 0.401630 Li\n0.346312 0.678100 0.500604 Mn\n0.689125 0.341817 0.980157 Mn\n0.666532 0.839085 0.216256 Co\n0.831549 0.656267 0.709475 Co\n0.838494 0.171519 0.717853 Co\n0.175493 0.843377 0.213352 Sb\n0.176132 0.349758 0.214260 Sb\n0.338691 0.157351 0.714557 Sb\n0.167574 0.839900 0.596382 O\n0.039729 0.527597 0.337106 O\n0.317332 0.664155 0.099354 O\n0.021841 0.022188 0.317291 O\n0.010017 0.995937 0.808679 O\n0.162345 0.312060 0.604812 O\n0.482958 0.978864 0.329783 O\n0.480134 0.517912 0.336922 O\n0.315757 0.167207 0.099670 O\n0.665408 0.836229 0.604092 O\n0.519083 0.460763 0.849765 O\n0.512475 0.020851 0.839432 O\n0.650959 0.315208 0.604668 O\n0.854532 0.695373 0.102916 O\n0.961185 0.456727 0.836435 O\n0.851040 0.183704 0.100366 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Li-Mn-O-Sb",
"density": 4.938583384606798,
"density_atomic": 0.08899590405784187,
"volume": 314.6212210148651,
"volume_molar": 6.766761710837812,
"formula_full": "Li4 Mn2 Co3 Sb3 O16",
"formula_reduced": "Li4Mn2Co3Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -190.18353316,
"energy_per_atom": -6.792269041428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.94153316,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.521000Z",
"spacegroup": 1
}
]
}