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=12166",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12164",
"results": [
{
"id": "mp-1199930",
"created_at": "2022-09-04T14:47:09.297826Z",
"structure_string": "Y4 Co28 Cu6\n1.0\n4.159112 -7.203794 0.000000\n4.159112 7.203794 0.000000\n0.000000 0.000000 8.147198\nY Co Cu\n4 28 6\ndirect\n0.000000 0.000000 0.250000 Y\n0.000000 0.000000 0.750000 Y\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.250000 Y\n0.333333 0.666667 0.389558 Co\n0.666667 0.333333 0.610442 Co\n0.666667 0.333333 0.889558 Co\n0.333333 0.666667 0.110442 Co\n0.327259 0.374138 0.250000 Co\n0.625862 0.953121 0.250000 Co\n0.046879 0.672741 0.250000 Co\n0.625862 0.672741 0.250000 Co\n0.046879 0.374138 0.250000 Co\n0.327259 0.953121 0.250000 Co\n0.672741 0.625862 0.750000 Co\n0.374138 0.046879 0.750000 Co\n0.953121 0.327259 0.750000 Co\n0.374138 0.327259 0.750000 Co\n0.953121 0.625862 0.750000 Co\n0.672741 0.046879 0.750000 Co\n0.161467 0.838533 0.514154 Co\n0.161467 0.322934 0.514154 Co\n0.677066 0.838533 0.514154 Co\n0.838533 0.161467 0.485846 Co\n0.838533 0.677066 0.485846 Co\n0.322934 0.161467 0.485846 Co\n0.838533 0.161467 0.014154 Co\n0.838533 0.677066 0.014154 Co\n0.322934 0.161467 0.014154 Co\n0.161467 0.838533 0.985846 Co\n0.161467 0.322934 0.985846 Co\n0.677066 0.838533 0.985846 Co\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Y",
"Co",
"Cu"
],
"chemical_system": "Co-Cu-Y",
"density": 8.11907587076292,
"density_atomic": 0.0778365232905699,
"volume": 488.20268934858495,
"volume_molar": 7.736908722809821,
"formula_full": "Y4 Co28 Cu6",
"formula_reduced": "Y2Co14Cu3",
"formula_anonymous": "A2B3C14",
"energy": -250.42613141,
"energy_per_atom": -6.590161352894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.42613141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.5346234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.825000Z",
"spacegroup": 194
},
{
"id": "mp-558059",
"created_at": "2022-09-04T14:47:09.335669Z",
"structure_string": "Li2 Mn2 F8\n1.0\n4.736843 0.000000 0.000000\n0.000000 5.533783 0.000000\n0.000000 2.319487 5.342062\nLi Mn F\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.218333 0.851951 0.358999 F\n0.180848 0.326173 0.857800 F\n0.781667 0.148049 0.641001 F\n0.718333 0.148049 0.141001 F\n0.281667 0.851951 0.858999 F\n0.819152 0.673827 0.142200 F\n0.319152 0.326173 0.357800 F\n0.680848 0.673827 0.642200 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.269920554780623,
"density_atomic": 0.08569612935268145,
"volume": 140.02966167368115,
"volume_molar": 7.027319443117376,
"formula_full": "Li2 Mn2 F8",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
"energy": -72.66099908,
"energy_per_atom": -6.055083256666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.62899908,
"band_gap": 1.5388,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998254,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.068000Z",
"spacegroup": 14
},
{
"id": "mp-1223186",
"created_at": "2022-09-04T14:47:09.287100Z",
"structure_string": "La4 Re1 Ni3 O12\n1.0\n5.546201 0.000000 0.000000\n0.000000 5.546201 0.000000\n0.000000 0.000000 8.098273\nLa Re Ni O\n4 1 3 12\ndirect\n0.500000 0.000000 0.719319 La\n0.000000 0.500000 0.280681 La\n0.500000 0.000000 0.280681 La\n0.000000 0.500000 0.719319 La\n0.500000 0.500000 0.000000 Re\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.752332 O\n0.500000 0.500000 0.243621 O\n0.748114 0.748114 0.500000 O\n0.257895 0.257895 0.000000 O\n0.748114 0.251886 0.500000 O\n0.257895 0.742105 0.000000 O\n0.000000 0.000000 0.247668 O\n0.500000 0.500000 0.756379 O\n0.251886 0.251886 0.500000 O\n0.742105 0.742105 0.000000 O\n0.251886 0.748114 0.500000 O\n0.742105 0.257895 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Re",
"Ni",
"O"
],
"chemical_system": "La-Ni-O-Re",
"density": 7.398608749822627,
"density_atomic": 0.08028721121725986,
"volume": 249.10567569571367,
"volume_molar": 7.500747215772493,
"formula_full": "La4 Re1 Ni3 O12",
"formula_reduced": "La4Re(NiO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -161.23200459999998,
"energy_per_atom": -8.06160023,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.3650046,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9724021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.804000Z",
"spacegroup": 123
},
{
"id": "mp-1222865",
"created_at": "2022-09-04T14:47:09.289327Z",
"structure_string": "La1 Nd1 Co10\n1.0\n3.978103 0.000000 0.000000\n0.000000 5.021129 0.000000\n0.000000 0.000000 8.705546\nLa Nd Co\n1 1 10\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.332951 Co\n0.000000 0.500000 0.833061 Co\n0.000000 0.500000 0.166939 Co\n0.000000 0.000000 0.667049 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.251476 0.251539 Co\n0.500000 0.748524 0.748461 Co\n0.500000 0.748524 0.251539 Co\n0.500000 0.251476 0.748461 Co\n",
"nsites": 12,
"nelements": 3,
"elements": [
"La",
"Nd",
"Co"
],
"chemical_system": "Co-La-Nd",
"density": 8.331647200827478,
"density_atomic": 0.06900933281390029,
"volume": 173.88952349910105,
"volume_molar": 8.726559893340951,
"formula_full": "La1 Nd1 Co10",
"formula_reduced": "LaNdCo10",
"formula_anonymous": "ABC10",
"energy": -81.10811729,
"energy_per_atom": -6.759009774166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.10811729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.1282209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.795000Z",
"spacegroup": 47
},
{
"id": "mp-850959",
"created_at": "2022-09-04T14:47:09.297297Z",
"structure_string": "Li5 Mn6 B6 O18\n1.0\n5.223877 0.000000 0.000000\n-2.298658 5.475897 0.000000\n-0.367005 -1.981297 13.307166\nLi Mn B O\n5 6 6 18\ndirect\n0.475290 0.778670 0.458032 Li\n0.141449 0.114451 0.791486 Li\n0.850781 0.860316 0.207071 Li\n0.526245 0.218846 0.540060 Li\n0.190614 0.555051 0.873886 Li\n0.338312 0.485121 0.248444 Mn\n0.012812 0.824749 0.585769 Mn\n0.677658 0.166098 0.923258 Mn\n0.308085 0.827551 0.078896 Mn\n0.990576 0.176197 0.415226 Mn\n0.655822 0.507562 0.749632 Mn\n0.244137 0.286485 0.022707 B\n0.905552 0.621773 0.361545 B\n0.576620 0.955121 0.694446 B\n0.421297 0.043895 0.304588 B\n0.093478 0.380486 0.641478 B\n0.761941 0.717396 0.975868 B\n0.422146 0.168666 0.044712 O\n0.130693 0.551351 0.378315 O\n0.758780 0.559100 0.270216 O\n0.441054 0.896533 0.599400 O\n0.235244 0.473018 0.095531 O\n0.844878 0.767785 0.440056 O\n0.504045 0.091998 0.772449 O\n0.799200 0.885027 0.713123 O\n0.914019 0.800311 0.067132 O\n0.104015 0.233319 0.929571 O\n0.198895 0.114842 0.286429 O\n0.484361 0.899576 0.226462 O\n0.170196 0.246421 0.564713 O\n0.821882 0.566505 0.900631 O\n0.558861 0.100848 0.399298 O\n0.228981 0.441480 0.737033 O\n0.867540 0.446001 0.623201 O\n0.535277 0.783966 0.957339 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.128589682126859,
"density_atomic": 0.09194629981149728,
"volume": 380.6569712077036,
"volume_molar": 6.549628176823023,
"formula_full": "Li5 Mn6 B6 O18",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -280.62408077000003,
"energy_per_atom": -8.017830879142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -258.25008077,
"band_gap": 0.1641999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0385981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.602000Z",
"spacegroup": 1
},
{
"id": "mp-768574",
"created_at": "2022-09-04T14:47:09.306277Z",
"structure_string": "Na12 Mn4 B4 P4 O28\n1.0\n0.085693 0.000131 5.206959\n8.798098 7.021734 0.172042\n-8.797654 7.021172 -0.171695\nNa Mn B P O\n12 4 4 4 28\ndirect\n0.767414 0.164794 0.085172 Na\n0.767420 0.664741 0.585212 Na\n0.232506 0.835167 0.914761 Na\n0.232564 0.335153 0.414772 Na\n0.256569 0.134663 0.873473 Na\n0.256517 0.634629 0.373456 Na\n0.256452 0.376521 0.115350 Na\n0.256642 0.876490 0.615254 Na\n0.743627 0.623413 0.884598 Na\n0.743370 0.123388 0.384675 Na\n0.743376 0.865275 0.126498 Na\n0.743566 0.365252 0.626502 Na\n0.781374 0.044509 0.705531 Mn\n0.218380 0.955495 0.294408 Mn\n0.781707 0.544536 0.205801 Mn\n0.218556 0.455578 0.794466 Mn\n0.724925 0.408911 0.341146 B\n0.724913 0.908922 0.841070 B\n0.275097 0.591080 0.658876 B\n0.275023 0.091066 0.158914 B\n0.723186 0.334204 0.915861 P\n0.723137 0.834122 0.415905 P\n0.276918 0.665900 0.084170 P\n0.276799 0.165888 0.584130 P\n0.306273 0.166280 0.083766 O\n0.306307 0.666275 0.583709 O\n0.693659 0.833711 0.916235 O\n0.693771 0.333675 0.416266 O\n0.963407 0.444266 0.305860 O\n0.963342 0.944225 0.805772 O\n0.036640 0.555811 0.694221 O\n0.036540 0.055765 0.194205 O\n0.525251 0.465357 0.284798 O\n0.525148 0.965345 0.784723 O\n0.474843 0.534665 0.715235 O\n0.474769 0.034646 0.215248 O\n0.427650 0.357375 0.892518 O\n0.427613 0.857320 0.392553 O\n0.572388 0.642714 0.107512 O\n0.572346 0.142662 0.607403 O\n0.126073 0.591096 0.158888 O\n0.126044 0.091066 0.658852 O\n0.874053 0.408993 0.841085 O\n0.873917 0.908921 0.341134 O\n0.786007 0.196322 0.875767 O\n0.786070 0.696248 0.375795 O\n0.785727 0.374248 0.053763 O\n0.785726 0.874200 0.553785 O\n0.214327 0.625814 0.946266 O\n0.214224 0.125773 0.446218 O\n0.213904 0.803762 0.124223 O\n0.213947 0.303768 0.624202 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Mn",
"B",
"P",
"O"
],
"chemical_system": "B-Mn-Na-O-P",
"density": 2.868050098012198,
"density_atomic": 0.08085818872148734,
"volume": 643.1012223030599,
"volume_molar": 7.447780930071304,
"formula_full": "Na12 Mn4 B4 P4 O28",
"formula_reduced": "Na3MnBPO7",
"formula_anonymous": "ABCD3E7",
"energy": -369.18558032,
"energy_per_atom": -7.099722698461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.27758032,
"band_gap": 1.2012000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.349000Z",
"spacegroup": 11
},
{
"id": "mp-756589",
"created_at": "2022-09-04T14:47:09.326557Z",
"structure_string": "Ti2 Mn6 O16\n1.0\n0.000000 4.110868 4.110868\n4.110868 -4.110868 0.000000\n8.318102 4.207234 -4.207236\nTi Mn O\n2 6 16\ndirect\n0.312500 0.625000 0.062500 Ti\n0.812500 0.625000 0.562500 Ti\n0.562500 0.125000 0.812500 Mn\n0.562500 0.625000 0.812500 Mn\n0.062500 0.625000 0.812500 Mn\n0.062500 0.125000 0.312500 Mn\n0.062500 0.625000 0.312500 Mn\n0.562500 0.625000 0.312500 Mn\n0.195481 0.390962 0.413558 O\n0.695481 0.390962 0.913558 O\n0.929519 0.859038 0.211442 O\n0.429519 0.859038 0.711442 O\n0.416174 0.386236 0.197590 O\n0.916174 0.386236 0.697590 O\n0.970062 0.386236 0.197590 O\n0.470062 0.386236 0.697590 O\n0.416174 0.832348 0.197590 O\n0.916174 0.832348 0.697590 O\n0.708826 0.417652 0.427410 O\n0.208826 0.417652 0.927410 O\n0.708826 0.863764 0.427410 O\n0.208826 0.863764 0.927410 O\n0.154938 0.863764 0.427410 O\n0.654938 0.863764 0.927410 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ti",
"density": 4.001209520797766,
"density_atomic": 0.08487532996205319,
"volume": 282.7676783198384,
"volume_molar": 7.095278171751947,
"formula_full": "Ti2 Mn6 O16",
"formula_reduced": "TiMn3O8",
"formula_anonymous": "AB3C8",
"energy": -201.1897033,
"energy_per_atom": -8.382904304166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.1897033,
"band_gap": 1.4361000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.399000Z",
"spacegroup": 166
},
{
"id": "mp-556279",
"created_at": "2022-09-04T14:47:09.328954Z",
"structure_string": "K8 Ni8 Mo12 O48\n1.0\n9.103495 0.000000 0.000000\n0.000000 7.058722 0.000000\n0.000000 6.239361 19.131641\nK Ni Mo O\n8 8 12 48\ndirect\n0.489328 0.502843 0.227426 K\n0.955576 0.812163 0.406336 K\n0.010672 0.502843 0.727426 K\n0.044424 0.187837 0.593664 K\n0.510672 0.497157 0.772574 K\n0.544424 0.812163 0.906336 K\n0.455576 0.187837 0.093664 K\n0.989328 0.497157 0.272574 K\n0.651662 0.276430 0.635353 Ni\n0.074059 0.078640 0.058323 Ni\n0.151662 0.723570 0.864647 Ni\n0.848338 0.276430 0.135353 Ni\n0.348338 0.723570 0.364647 Ni\n0.925941 0.921360 0.941677 Ni\n0.425941 0.078640 0.558323 Ni\n0.574059 0.921360 0.441677 Ni\n0.231030 0.195872 0.901785 Mo\n0.157583 0.047400 0.228534 Mo\n0.337475 0.587688 0.539927 Mo\n0.162525 0.587688 0.039927 Mo\n0.731030 0.804128 0.598215 Mo\n0.342417 0.047400 0.728534 Mo\n0.268970 0.195872 0.401785 Mo\n0.662525 0.412312 0.460073 Mo\n0.837475 0.412312 0.960073 Mo\n0.657583 0.952600 0.271466 Mo\n0.842417 0.952600 0.771466 Mo\n0.768970 0.804128 0.098215 Mo\n0.379992 0.993428 0.387781 O\n0.982236 0.172768 0.220999 O\n0.193561 0.988775 0.148596 O\n0.543103 0.636792 0.433964 O\n0.165026 0.442445 0.854459 O\n0.337540 0.820746 0.803992 O\n0.443690 0.811093 0.537434 O\n0.298026 0.550291 0.103836 O\n0.251606 0.160985 0.994248 O\n0.620008 0.006572 0.612219 O\n0.456897 0.363208 0.566036 O\n0.043103 0.363208 0.066036 O\n0.090311 0.172026 0.372266 O\n0.556310 0.188907 0.462566 O\n0.806439 0.011225 0.851404 O\n0.751606 0.839015 0.505752 O\n0.693561 0.011225 0.351404 O\n0.293304 0.215883 0.236992 O\n0.837540 0.179254 0.696008 O\n0.798026 0.449709 0.396164 O\n0.834974 0.557555 0.145541 O\n0.517764 0.172768 0.720999 O\n0.590311 0.827974 0.127734 O\n0.735873 0.375012 0.039874 O\n0.879992 0.006572 0.112219 O\n0.764127 0.375012 0.539874 O\n0.793304 0.784117 0.263008 O\n0.248394 0.160985 0.494248 O\n0.909689 0.827974 0.627734 O\n0.017764 0.827232 0.779001 O\n0.956897 0.636792 0.933964 O\n0.701974 0.449709 0.896164 O\n0.409689 0.172026 0.872266 O\n0.748394 0.839015 0.005752 O\n0.706696 0.784117 0.763008 O\n0.665026 0.557555 0.645541 O\n0.235873 0.624988 0.460126 O\n0.306439 0.988775 0.648596 O\n0.201974 0.550291 0.603836 O\n0.120008 0.993428 0.887781 O\n0.943690 0.188907 0.962566 O\n0.162460 0.820746 0.303992 O\n0.206696 0.215883 0.736992 O\n0.056310 0.811093 0.037434 O\n0.482236 0.827232 0.279001 O\n0.662460 0.179254 0.196008 O\n0.264127 0.624988 0.960126 O\n0.334974 0.442445 0.354459 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"K",
"Ni",
"Mo",
"O"
],
"chemical_system": "K-Mo-Ni-O",
"density": 3.6490620028528267,
"density_atomic": 0.06181973419218031,
"volume": 1229.380892576102,
"volume_molar": 9.741453661510166,
"formula_full": "K8 Ni8 Mo12 O48",
"formula_reduced": "K2Ni2(MoO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -570.41441646,
"energy_per_atom": -7.505452848157894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.68641646,
"band_gap": 3.2782,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9958133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.295000Z",
"spacegroup": 14
},
{
"id": "mp-643741",
"created_at": "2022-09-04T14:47:09.337854Z",
"structure_string": "Sr4 Y2 Al2 Cu4 O14\n1.0\n-2.713259 2.772031 11.390483\n2.713259 -2.772031 11.390483\n2.713259 2.772031 -11.390483\nSr Y Al Cu O\n4 2 2 4 14\ndirect\n0.831295 0.833266 0.972897 Sr\n0.168705 0.141602 0.001971 Sr\n0.639631 0.641602 0.972897 Sr\n0.360369 0.333266 0.001971 Sr\n0.500000 0.485857 0.985857 Y\n0.000000 0.985857 0.985857 Y\n0.182385 0.754767 0.437152 Al\n0.817615 0.254767 0.572382 Al\n0.927001 0.410387 0.483117 Cu\n0.072999 0.556115 0.483386 Cu\n0.572730 0.056115 0.483117 Cu\n0.427270 0.910387 0.483386 Cu\n0.908412 0.574155 0.982567 O\n0.091588 0.074155 0.665743 O\n0.694195 0.676868 0.492308 O\n0.305805 0.798113 0.982673 O\n0.315439 0.298113 0.492308 O\n0.684561 0.176868 0.982673 O\n0.177700 0.160781 0.475065 O\n0.822300 0.297365 0.983080 O\n0.814284 0.797365 0.475065 O\n0.185716 0.660781 0.983080 O\n0.381559 0.764159 0.508125 O\n0.618441 0.126566 0.382599 O\n0.243967 0.626566 0.508125 O\n0.756033 0.264159 0.382599 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Y",
"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-O-Sr-Y",
"density": 5.1385405850417545,
"density_atomic": 0.07587206099366081,
"volume": 342.68213700129127,
"volume_molar": 7.93723101907454,
"formula_full": "Sr4 Y2 Al2 Cu4 O14",
"formula_reduced": "Sr2YAlCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -182.99934564,
"energy_per_atom": -7.038436370769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.38134564,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001858,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.339000Z",
"spacegroup": 46
},
{
"id": "mp-754014",
"created_at": "2022-09-04T14:47:09.340394Z",
"structure_string": "Mn8 O2 F16\n1.0\n2.708700 4.770578 0.000000\n-2.708700 4.770578 0.000000\n0.000000 0.794456 14.994246\nMn O F\n8 2 16\ndirect\n0.297995 0.358066 0.533415 Mn\n0.667961 0.684155 0.178326 Mn\n0.358066 0.297995 0.033415 Mn\n0.666570 0.657508 0.986148 Mn\n0.657508 0.666570 0.486148 Mn\n0.323853 0.345552 0.319591 Mn\n0.345552 0.323853 0.819591 Mn\n0.684155 0.667961 0.678326 Mn\n0.442185 0.908894 0.078880 O\n0.908894 0.442185 0.578880 O\n0.361675 0.685323 0.573315 F\n0.016958 0.385212 0.923424 F\n0.418963 0.961097 0.754168 F\n0.685323 0.361675 0.073315 F\n0.385212 0.016958 0.423424 F\n0.000026 0.601956 0.419901 F\n0.024634 0.606498 0.741493 F\n0.961097 0.418963 0.254168 F\n0.378291 0.633784 0.241761 F\n0.387007 0.562077 0.927427 F\n0.616495 0.988547 0.587505 F\n0.601956 0.000026 0.919901 F\n0.606498 0.024634 0.241493 F\n0.562077 0.387007 0.427427 F\n0.988547 0.616495 0.087505 F\n0.633784 0.378291 0.741761 F\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.323011353431746,
"density_atomic": 0.06709448315705954,
"volume": 387.5132317382541,
"volume_molar": 8.97561241496256,
"formula_full": "Mn8 O2 F16",
"formula_reduced": "Mn4OF8",
"formula_anonymous": "AB4C8",
"energy": -183.87811736,
"energy_per_atom": -7.072235283076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.76811736,
"band_gap": 0.5225,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9994549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.258000Z",
"spacegroup": 9
},
{
"id": "mp-1102641",
"created_at": "2022-09-04T14:47:09.343330Z",
"structure_string": "Pd1 C2 N4 O4\n1.0\n-0.012803 0.086803 -3.928904\n1.470802 -8.093236 0.397313\n-7.729509 0.418020 1.086602\nPd C N O\n1 2 4 4\ndirect\n0.000000 0.000000 0.000000 Pd\n0.544330 0.322973 0.591988 C\n0.455670 0.677027 0.408012 C\n0.944764 0.957662 0.239376 N\n0.055236 0.042338 0.760624 N\n0.911586 0.240066 0.089337 N\n0.088414 0.759934 0.910663 N\n0.553842 0.245245 0.447132 O\n0.446158 0.754755 0.552868 O\n0.534412 0.402287 0.735870 O\n0.465588 0.597713 0.264130 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Pd",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Pd",
"density": 1.71104074070627,
"density_atomic": 0.0452538470689714,
"volume": 243.0732570257485,
"volume_molar": 13.30746698909742,
"formula_full": "Pd1 C2 N4 O4",
"formula_reduced": "PdC2(NO)4",
"formula_anonymous": "AB2C4D4",
"energy": -70.29922945000001,
"energy_per_atom": -6.390839040909092,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.10722945,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9997373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.572000Z",
"spacegroup": 2
},
{
"id": "mp-1235338",
"created_at": "2022-09-04T14:47:09.382958Z",
"structure_string": "Li1 Mn2 S2 O10\n1.0\n3.110272 4.094114 -1.756095\n-3.039350 4.032250 1.734279\n-0.572062 -0.024057 7.527955\nLi Mn S O\n1 2 2 10\ndirect\n0.633623 0.519090 0.772092 Li\n0.004434 0.497254 0.498296 Mn\n0.499615 0.997441 0.005708 Mn\n0.918488 0.910309 0.757191 S\n0.092009 0.089341 0.247207 S\n0.336643 0.329702 0.749991 O\n0.669371 0.664871 0.255532 O\n0.229432 0.807142 0.873920 O\n0.819056 0.228696 0.648950 O\n0.780869 0.196434 0.103145 O\n0.188228 0.773354 0.374165 O\n0.826765 0.790663 0.602925 O\n0.789456 0.808751 0.901594 O\n0.156283 0.217661 0.394122 O\n0.230729 0.169292 0.109805 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Mn",
"S",
"O"
],
"chemical_system": "Li-Mn-O-S",
"density": 3.1457186537304445,
"density_atomic": 0.08334560318324669,
"volume": 179.97350102584838,
"volume_molar": 7.225505041651089,
"formula_full": "Li1 Mn2 S2 O10",
"formula_reduced": "LiMn2(SO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -106.43652603,
"energy_per_atom": -7.095768402,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.23052603,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000132,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.868000Z",
"spacegroup": 1
}
]
}