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_theoretical&page=90",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=88",
"results": [
{
"id": "mp-1094635",
"created_at": "2022-09-04T14:42:45.076275Z",
"structure_string": "Mg4 Ga2\n1.0\n1.512582 5.591870 0.000000\n-1.512582 5.591870 0.000000\n0.000000 2.604371 7.243483\nMg Ga\n4 2\ndirect\n0.826243 0.826243 0.124491 Mg\n0.135945 0.135945 0.474650 Mg\n0.864055 0.864055 0.525350 Mg\n0.173757 0.173757 0.875509 Mg\n0.539382 0.539382 0.208818 Ga\n0.460618 0.460618 0.791182 Ga\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg",
"density": 3.207240541074227,
"density_atomic": 0.04896635933222909,
"volume": 122.53310398861672,
"volume_molar": 12.298526666319455,
"formula_full": "Mg4 Ga2",
"formula_reduced": "Mg2Ga",
"formula_anonymous": "AB2",
"energy": -12.90461081,
"energy_per_atom": -2.1507684683333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.90461081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.682000Z",
"spacegroup": 12
},
{
"id": "mp-1518753",
"created_at": "2022-09-04T14:42:43.139393Z",
"structure_string": "Sr2 Sm1 Fe1 O6\n1.0\n0.000000 -4.119889 -4.119889\n4.119889 0.000000 -4.119889\n4.119889 -4.119889 0.000000\nSr Sm Fe O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Fe\n0.771582 0.228418 0.228418 O\n0.228418 0.771582 0.771582 O\n0.771582 0.228418 0.771582 O\n0.228418 0.771582 0.228418 O\n0.771582 0.771582 0.228418 O\n0.228418 0.228418 0.771582 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Sm",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sm-Sr",
"density": 5.668689000329373,
"density_atomic": 0.0715012210848167,
"volume": 139.85775135417236,
"volume_molar": 8.422430650319068,
"formula_full": "Sr2 Sm1 Fe1 O6",
"formula_reduced": "Sr2SmFeO6",
"formula_anonymous": "ABC2D6",
"energy": -72.49252849,
"energy_per_atom": -7.249252848999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.11452849,
"band_gap": 0.2329000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.440000Z",
"spacegroup": 225
},
{
"id": "mp-1079027",
"created_at": "2022-09-04T14:42:48.349861Z",
"structure_string": "Sr2 Zr1 Co1 O6\n1.0\n0.000000 3.972259 3.972259\n3.972259 0.000000 3.972259\n3.972259 3.972259 0.000000\nSr Zr Co O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Co\n0.763557 0.763557 0.236443 O\n0.236443 0.236443 0.763557 O\n0.763557 0.236443 0.763557 O\n0.236443 0.763557 0.236443 O\n0.763557 0.236443 0.236443 O\n0.236443 0.763557 0.763557 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Zr",
"Co",
"O"
],
"chemical_system": "Co-O-Sr-Zr",
"density": 5.582058183198529,
"density_atomic": 0.07977325835089724,
"volume": 125.35529081704516,
"volume_molar": 7.549072063109813,
"formula_full": "Sr2 Zr1 Co1 O6",
"formula_reduced": "Sr2ZrCoO6",
"formula_anonymous": "ABC2D6",
"energy": -75.7054828,
"energy_per_atom": -7.57054828,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.9454828,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2188041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.671000Z",
"spacegroup": 225
},
{
"id": "mp-861995",
"created_at": "2022-09-04T14:42:48.355110Z",
"structure_string": "Pa1 Ni2 Sn1\n1.0\n0.000000 3.253850 3.253850\n3.253850 0.000000 3.253850\n3.253850 3.253850 0.000000\nPa Ni Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Pa\n0.250000 0.250000 0.250000 Ni\n0.750000 0.750000 0.750000 Ni\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pa",
"Ni",
"Sn"
],
"chemical_system": "Ni-Pa-Sn",
"density": 11.258143177483268,
"density_atomic": 0.05805470337418267,
"volume": 68.90053290288324,
"volume_molar": 10.373217689504358,
"formula_full": "Pa1 Ni2 Sn1",
"formula_reduced": "PaNi2Sn",
"formula_anonymous": "ABC2",
"energy": -26.6810981,
"energy_per_atom": -6.670274525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.6810981,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0078095,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.082000Z",
"spacegroup": 225
},
{
"id": "mp-1221349",
"created_at": "2022-09-04T14:42:45.085064Z",
"structure_string": "Na6 Zn4 Cu2 H16 S8 O34\n1.0\n-7.459896 0.000000 1.373704\n0.063577 0.000000 -7.888714\n0.000000 -14.281226 0.000000\nNa Zn Cu H S O\n6 4 2 16 8 34\ndirect\n0.608080 0.292661 0.748767 Na\n0.391920 0.707339 0.248767 Na\n0.064916 0.329018 0.610003 Na\n0.935084 0.670982 0.110003 Na\n0.968332 0.688609 0.400184 Na\n0.031668 0.311391 0.900184 Na\n0.257335 0.835351 0.612294 Zn\n0.742665 0.164649 0.112294 Zn\n0.744994 0.166220 0.388815 Zn\n0.255006 0.833780 0.888815 Zn\n0.789928 0.776886 0.749281 Cu\n0.210072 0.223114 0.249281 Cu\n0.196395 0.060573 0.479465 H\n0.803605 0.939427 0.979465 H\n0.800575 0.938785 0.519718 H\n0.199425 0.061215 0.019718 H\n0.314129 0.943374 0.431406 H\n0.685871 0.056626 0.931406 H\n0.686934 0.058178 0.569125 H\n0.313066 0.941822 0.069125 H\n0.354953 0.626833 0.484781 H\n0.645047 0.373167 0.984781 H\n0.647021 0.374316 0.514387 H\n0.352979 0.625684 0.014387 H\n0.541119 0.698826 0.537979 H\n0.458881 0.301174 0.037979 H\n0.460849 0.302508 0.461412 H\n0.539151 0.697492 0.961412 H\n0.841001 0.634196 0.617305 S\n0.158999 0.365804 0.117305 S\n0.158824 0.365811 0.381108 S\n0.841176 0.634189 0.881108 S\n0.008590 0.021863 0.750607 S\n0.991410 0.978137 0.250607 S\n0.539692 0.899943 0.750362 S\n0.460308 0.100057 0.250362 S\n0.221359 0.283133 0.468740 O\n0.778641 0.716867 0.968740 O\n0.776425 0.715482 0.529484 O\n0.223575 0.284518 0.029484 O\n0.125472 0.028124 0.663544 O\n0.874528 0.971876 0.163544 O\n0.874250 0.971459 0.337644 O\n0.125750 0.028541 0.837644 O\n0.041384 0.634042 0.601987 O\n0.958616 0.365958 0.101987 O\n0.959330 0.371212 0.395132 O\n0.040670 0.628788 0.895132 O\n0.529775 0.010441 0.663172 O\n0.470225 0.989559 0.163172 O\n0.468671 0.988083 0.336927 O\n0.531329 0.011917 0.836927 O\n0.408429 0.681327 0.543766 O\n0.591571 0.318673 0.043766 O\n0.593318 0.324876 0.454214 O\n0.406682 0.675124 0.954214 O\n0.355373 0.774458 0.750789 O\n0.644627 0.225542 0.250789 O\n0.217200 0.939273 0.478761 O\n0.782800 0.060727 0.978761 O\n0.781143 0.060372 0.520590 O\n0.218857 0.939628 0.020590 O\n0.931745 0.183723 0.751006 O\n0.068255 0.816277 0.251006 O\n0.753373 0.445107 0.617743 O\n0.246627 0.554893 0.117743 O\n0.251100 0.554227 0.380728 O\n0.748900 0.445773 0.880728 O\n0.328193 0.370625 0.704972 O\n0.671807 0.629375 0.204972 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Na",
"Zn",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Na-O-S-Zn",
"density": 2.658033544780745,
"density_atomic": 0.08341392665021627,
"volume": 839.1884042761163,
"volume_molar": 7.21958670672937,
"formula_full": "Na6 Zn4 Cu2 H16 S8 O34",
"formula_reduced": "Na3Zn2CuH8S4O17",
"formula_anonymous": "AB2C3D4E8F17",
"energy": -382.85973057,
"energy_per_atom": -5.469424722428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.50173057,
"band_gap": 0.305,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9975797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.357000Z",
"spacegroup": 4
},
{
"id": "mp-761579",
"created_at": "2022-09-04T14:42:44.291597Z",
"structure_string": "Fe2 Co6 O16\n1.0\n2.806740 -4.861417 0.000000\n2.806740 4.861417 0.000000\n0.000000 0.000000 8.906320\nFe Co O\n2 6 16\ndirect\n0.333333 0.666667 0.495711 Fe\n0.666667 0.333333 0.995711 Fe\n0.167796 0.832204 0.212145 Co\n0.167796 0.335592 0.212145 Co\n0.664408 0.832204 0.212145 Co\n0.335592 0.167796 0.712145 Co\n0.832204 0.664408 0.712145 Co\n0.832204 0.167796 0.712145 Co\n0.160128 0.839872 0.605571 O\n0.039131 0.519565 0.329778 O\n0.333333 0.666667 0.100464 O\n0.000000 0.000000 0.319071 O\n0.000000 0.000000 0.819071 O\n0.160128 0.320257 0.605571 O\n0.480435 0.960869 0.329778 O\n0.480435 0.519565 0.329778 O\n0.320257 0.160128 0.105571 O\n0.679743 0.839872 0.605571 O\n0.519565 0.480435 0.829778 O\n0.519565 0.039131 0.829778 O\n0.666667 0.333333 0.600464 O\n0.839872 0.679743 0.105571 O\n0.960869 0.480435 0.829778 O\n0.839872 0.160128 0.105571 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-O",
"density": 4.9278715446097285,
"density_atomic": 0.09874563151404024,
"volume": 243.04872663240334,
"volume_molar": 6.098640180496224,
"formula_full": "Fe2 Co6 O16",
"formula_reduced": "FeCo3O8",
"formula_anonymous": "AB3C8",
"energy": -164.77642212,
"energy_per_atom": -6.865684255000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.44442212,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.468000Z",
"spacegroup": 186
},
{
"id": "mp-1208331",
"created_at": "2022-09-04T14:42:48.529706Z",
"structure_string": "Tb4 Sb4 Ir4\n1.0\n4.531767 0.000000 0.000000\n0.000000 7.229870 0.000000\n0.000000 0.000000 7.947567\nTb Sb Ir\n4 4 4\ndirect\n0.250000 0.514086 0.190777 Tb\n0.750000 0.485914 0.809223 Tb\n0.750000 0.985914 0.690777 Tb\n0.250000 0.014086 0.309223 Tb\n0.250000 0.675688 0.588083 Sb\n0.750000 0.324312 0.411917 Sb\n0.750000 0.824312 0.088083 Sb\n0.250000 0.175688 0.911917 Sb\n0.250000 0.791919 0.910643 Ir\n0.750000 0.208081 0.089357 Ir\n0.750000 0.708081 0.410643 Ir\n0.250000 0.291919 0.589357 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tb",
"Sb",
"Ir"
],
"chemical_system": "Ir-Sb-Tb",
"density": 12.062804857848082,
"density_atomic": 0.04608387471925891,
"volume": 260.3947709063856,
"volume_molar": 13.067783029718392,
"formula_full": "Tb4 Sb4 Ir4",
"formula_reduced": "TbSbIr",
"formula_anonymous": "ABC",
"energy": -81.23364139,
"energy_per_atom": -6.769470115833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.23364139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.053000Z",
"spacegroup": 62
},
{
"id": "mp-1519508",
"created_at": "2022-09-04T14:42:48.580276Z",
"structure_string": "Sr1 Dy1 Cr4 O12\n1.0\n0.000000 3.781051 3.783130\n0.000000 -3.781051 3.783130\n7.428855 0.000000 0.000000\nSr Dy Cr O\n1 1 4 12\ndirect\n0.983089 0.983089 0.500000 Sr\n0.528620 0.528620 -0.000000 Dy\n0.505573 0.012566 0.751237 Cr\n0.505573 0.012566 0.248763 Cr\n0.012566 0.505573 0.248763 Cr\n0.012566 0.505573 0.751237 Cr\n0.773527 0.217660 0.756995 O\n0.217660 0.773527 0.756995 O\n0.217660 0.773527 0.243005 O\n0.773527 0.217660 0.243005 O\n0.708364 0.708364 0.725274 O\n0.290163 0.290163 0.798692 O\n0.290163 0.290163 0.201308 O\n0.708364 0.708364 0.274726 O\n0.519585 0.948177 -0.000000 O\n0.466552 0.035672 0.500000 O\n0.948177 0.519585 -0.000000 O\n0.035672 0.466552 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sr",
"Dy",
"Cr",
"O"
],
"chemical_system": "Cr-Dy-O-Sr",
"density": 5.079391818575013,
"density_atomic": 0.0846948156844846,
"volume": 212.52776636359636,
"volume_molar": 7.110400691388725,
"formula_full": "Sr1 Dy1 Cr4 O12",
"formula_reduced": "SrDyCr4O12",
"formula_anonymous": "ABC4D12",
"energy": -142.37672336,
"energy_per_atom": -7.909817964444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.13672336,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.289000Z",
"spacegroup": 38
},
{
"id": "mp-1187076",
"created_at": "2022-09-04T14:42:45.093592Z",
"structure_string": "Sr2 Ge2 O5\n1.0\n4.033138 0.000000 0.000000\n0.000000 4.033138 0.000000\n0.000000 0.000000 7.301551\nSr Ge O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.240898 Ge\n0.500000 0.500000 0.759102 Ge\n0.500000 0.000000 0.232927 O\n0.500000 0.000000 0.767073 O\n0.000000 0.500000 0.232927 O\n0.000000 0.500000 0.767073 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Sr",
"Ge",
"O"
],
"chemical_system": "Ge-O-Sr",
"density": 5.599751623197846,
"density_atomic": 0.07577766550940587,
"volume": 118.76850440692024,
"volume_molar": 7.947118348812822,
"formula_full": "Sr2 Ge2 O5",
"formula_reduced": "Sr2Ge2O5",
"formula_anonymous": "A2B2C5",
"energy": -58.96506441,
"energy_per_atom": -6.551673823333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.53006441000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4602616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.290000Z",
"spacegroup": 123
},
{
"id": "mp-559971",
"created_at": "2022-09-04T14:42:43.716747Z",
"structure_string": "Li6 S12 N6 O24 F12\n1.0\n4.369064 -7.567440 0.000000\n4.369064 7.567440 0.000000\n0.000000 0.000000 12.966515\nLi S N O F\n6 12 6 24 12\ndirect\n0.666667 0.333333 0.018195 Li\n0.333333 0.666667 0.981804 Li\n0.666667 0.333333 0.481805 Li\n0.333333 0.666667 0.518196 Li\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.973173 0.636935 0.857018 S\n0.663762 0.026827 0.642982 S\n0.363065 0.336238 0.857018 S\n0.336238 0.973173 0.142982 S\n0.973173 0.636935 0.642982 S\n0.026827 0.363065 0.357018 S\n0.636935 0.663762 0.357018 S\n0.336238 0.973173 0.357018 S\n0.636935 0.663762 0.142982 S\n0.026827 0.363065 0.142982 S\n0.363065 0.336238 0.642982 S\n0.663762 0.026827 0.857018 S\n0.277917 0.876120 0.250000 N\n0.598202 0.722083 0.250000 N\n0.722083 0.123880 0.750000 N\n0.401798 0.277917 0.750000 N\n0.123880 0.401798 0.250000 N\n0.876120 0.598202 0.750000 N\n0.156125 0.442920 0.063058 O\n0.156125 0.442920 0.436942 O\n0.872860 0.384878 0.360440 O\n0.713205 0.156125 0.563058 O\n0.384878 0.512018 0.639560 O\n0.512018 0.127140 0.360440 O\n0.843875 0.557080 0.563058 O\n0.843875 0.557080 0.936942 O\n0.557080 0.713205 0.063058 O\n0.615122 0.487982 0.139560 O\n0.442920 0.286795 0.936942 O\n0.557080 0.713205 0.436942 O\n0.127140 0.615122 0.860440 O\n0.127140 0.615122 0.639560 O\n0.512018 0.127140 0.139560 O\n0.487982 0.872860 0.639560 O\n0.615122 0.487982 0.360440 O\n0.713205 0.156125 0.936942 O\n0.487982 0.872860 0.860440 O\n0.286795 0.843875 0.063058 O\n0.872860 0.384878 0.139560 O\n0.442920 0.286795 0.563058 O\n0.286795 0.843875 0.436942 O\n0.384878 0.512018 0.860440 O\n0.209086 0.053474 0.372452 F\n0.790914 0.946526 0.627548 F\n0.053474 0.844388 0.627548 F\n0.053474 0.844388 0.872452 F\n0.946526 0.155612 0.127548 F\n0.155612 0.209086 0.627548 F\n0.946526 0.155612 0.372452 F\n0.790914 0.946526 0.872452 F\n0.155612 0.209086 0.872452 F\n0.209086 0.053474 0.127548 F\n0.844388 0.790914 0.127548 F\n0.844388 0.790914 0.372452 F\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Li",
"S",
"N",
"O",
"F"
],
"chemical_system": "F-Li-N-O-S",
"density": 2.173795718378375,
"density_atomic": 0.06997785001732269,
"volume": 857.4141672707475,
"volume_molar": 8.60578134153771,
"formula_full": "Li6 S12 N6 O24 F12",
"formula_reduced": "LiS2N(O2F)2",
"formula_anonymous": "ABC2D2E4",
"energy": -357.57294123,
"energy_per_atom": -5.959549020500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.37494123,
"band_gap": 5.900399999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.210000Z",
"spacegroup": 176
},
{
"id": "mp-975298",
"created_at": "2022-09-04T14:42:48.811944Z",
"structure_string": "Rb1 Na3\n1.0\n-2.964841 2.964841 5.452560\n2.964841 -2.964841 5.452560\n2.964841 2.964841 -5.452560\nRb Na\n1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Na"
],
"chemical_system": "Na-Rb",
"density": 1.3376346103757983,
"density_atomic": 0.020863959509679966,
"volume": 191.71816347439585,
"volume_molar": 28.863844167287564,
"formula_full": "Rb1 Na3",
"formula_reduced": "RbNa3",
"formula_anonymous": "AB3",
"energy": -4.72118422,
"energy_per_atom": -1.180296055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.72118422,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0070807,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.865000Z",
"spacegroup": 139
},
{
"id": "mp-759284",
"created_at": "2022-09-04T14:42:53.277114Z",
"structure_string": "Fe16 O16 F16\n1.0\n6.259349 0.000000 0.000000\n-0.003095 9.456790 0.000000\n-0.036289 -0.064114 9.461835\nFe O F\n16 16 16\ndirect\n0.480380 0.741603 0.741510 Fe\n0.017149 0.758372 0.758502 Fe\n0.481092 0.250662 0.749199 Fe\n0.018252 0.249687 0.750380 Fe\n0.230215 0.008128 0.989958 Fe\n0.769785 0.991872 0.010042 Fe\n0.274662 0.508885 0.989686 Fe\n0.725338 0.491115 0.010314 Fe\n0.519620 0.258397 0.258490 Fe\n0.982851 0.241628 0.241498 Fe\n0.518908 0.749338 0.250801 Fe\n0.981748 0.750313 0.249620 Fe\n0.274611 0.991119 0.510433 Fe\n0.725389 0.008881 0.489567 Fe\n0.268210 0.491897 0.509601 Fe\n0.731790 0.508103 0.490399 Fe\n0.246617 0.152863 0.846448 O\n0.248148 0.653066 0.846560 O\n0.995980 0.902569 0.903034 O\n0.503033 0.400546 0.899563 O\n0.004020 0.097431 0.096966 O\n0.496967 0.599454 0.100437 O\n0.751852 0.346934 0.153440 O\n0.753383 0.847137 0.153552 O\n0.752566 0.152623 0.346115 O\n0.759886 0.652340 0.347203 O\n0.496318 0.899778 0.400470 O\n0.496362 0.402816 0.403043 O\n0.503682 0.100222 0.599530 O\n0.503638 0.597184 0.596957 O\n0.247434 0.847377 0.653885 O\n0.240114 0.347660 0.652797 O\n0.755020 0.153819 0.846886 F\n0.753245 0.653281 0.847203 F\n0.503489 0.903930 0.903376 F\n0.996302 0.404675 0.904396 F\n0.496511 0.096070 0.096624 F\n0.003698 0.595325 0.095604 F\n0.244980 0.846181 0.153114 F\n0.246755 0.346719 0.152797 F\n0.246316 0.153540 0.347317 F\n0.238536 0.653015 0.347791 F\n0.003961 0.904841 0.404161 F\n0.003291 0.403505 0.402963 F\n0.996039 0.095159 0.595839 F\n0.996709 0.596495 0.597037 F\n0.753684 0.846460 0.652683 F\n0.761464 0.346985 0.652209 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.30934559823167,
"density_atomic": 0.08570239425968904,
"volume": 560.0777016165262,
"volume_molar": 7.026805740983334,
"formula_full": "Fe16 O16 F16",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -342.88666646,
"energy_per_atom": -7.143472217916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.40666646,
"band_gap": 1.1872999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 80.0049612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.770000Z",
"spacegroup": 2
}
]
}