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=formation_energy_per_atom&page=12132",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12130",
"results": [
{
"id": "mp-27182",
"created_at": "2022-09-04T14:39:12.729426Z",
"structure_string": "Gd2 Br6\n1.0\n6.384063 3.678158 0.000000\n-6.384063 3.678158 0.000000\n0.000000 2.283389 7.112130\nGd Br\n2 6\ndirect\n0.166318 0.833682 0.000000 Gd\n0.833682 0.166318 0.000000 Gd\n0.937340 0.570482 0.771707 Br\n0.429518 0.062660 0.228293 Br\n0.795603 0.795603 0.228795 Br\n0.204397 0.204397 0.771205 Br\n0.570482 0.937340 0.771707 Br\n0.062660 0.429518 0.228293 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Gd",
"Br"
],
"chemical_system": "Br-Gd",
"density": 3.9470333964603075,
"density_atomic": 0.023951502366593398,
"volume": 334.00827545407265,
"volume_molar": 25.14306062236598,
"formula_full": "Gd2 Br6",
"formula_reduced": "GdBr3",
"formula_anonymous": "AB3",
"energy": -56.52079003,
"energy_per_atom": -7.06509875375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.31679003,
"band_gap": 2.2701,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.450000Z",
"spacegroup": 12
},
{
"id": "mp-628951",
"created_at": "2022-09-04T14:39:12.735179Z",
"structure_string": "V8 P8 O36\n1.0\n7.527250 0.000000 0.000000\n0.000000 8.549103 0.000000\n0.000000 0.000000 9.692043\nV P O\n8 8 36\ndirect\n0.532796 0.691399 0.495748 V\n0.967204 0.191399 0.995748 V\n0.467204 0.191399 0.004252 V\n0.467204 0.308601 0.504252 V\n0.032796 0.691399 0.504252 V\n0.967204 0.308601 0.495748 V\n0.032796 0.808601 0.004252 V\n0.532796 0.808601 0.995748 V\n0.543823 0.500919 0.797804 P\n0.956177 0.000919 0.297804 P\n0.456177 0.000919 0.702196 P\n0.456177 0.499081 0.202196 P\n0.043823 0.500919 0.202196 P\n0.543823 0.999081 0.297804 P\n0.043823 0.999081 0.702196 P\n0.956177 0.499081 0.797804 P\n0.028861 0.346428 0.854367 O\n0.971139 0.653572 0.145633 O\n0.471139 0.846428 0.354367 O\n0.746098 0.181293 0.973564 O\n0.975954 0.500991 0.636763 O\n0.963992 0.355158 0.139693 O\n0.746098 0.318707 0.473564 O\n0.024046 0.000991 0.863237 O\n0.528861 0.153572 0.645633 O\n0.246098 0.181293 0.026436 O\n0.536008 0.855158 0.639693 O\n0.975954 0.999009 0.136763 O\n0.036008 0.855158 0.360307 O\n0.753902 0.681293 0.473564 O\n0.536008 0.644842 0.139693 O\n0.971139 0.846428 0.645633 O\n0.463992 0.144842 0.360307 O\n0.250000 0.000000 0.668073 O\n0.250000 0.500000 0.168073 O\n0.024046 0.499009 0.363237 O\n0.524046 0.000991 0.136763 O\n0.963992 0.144842 0.639693 O\n0.750000 0.000000 0.331927 O\n0.253902 0.681293 0.526436 O\n0.253902 0.818707 0.026436 O\n0.471139 0.653572 0.854367 O\n0.463992 0.355158 0.860307 O\n0.528861 0.346428 0.145633 O\n0.475954 0.999009 0.863237 O\n0.036008 0.644842 0.860307 O\n0.028861 0.153572 0.354367 O\n0.753902 0.818707 0.973564 O\n0.475954 0.500991 0.363237 O\n0.246098 0.318707 0.526436 O\n0.524046 0.499009 0.636763 O\n0.750000 0.500000 0.831927 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"V",
"P",
"O"
],
"chemical_system": "O-P-V",
"density": 3.2782413937571326,
"density_atomic": 0.08337409282704424,
"volume": 623.69494211915,
"volume_molar": 7.223036024503027,
"formula_full": "V8 P8 O36",
"formula_reduced": "V2P2O9",
"formula_anonymous": "A2B2C9",
"energy": -428.1227079,
"energy_per_atom": -8.233128998076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.7907079,
"band_gap": 1.4243,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0019449,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.545000Z",
"spacegroup": 60
},
{
"id": "mp-1216963",
"created_at": "2022-09-04T14:39:12.736539Z",
"structure_string": "Ti1 Cr1 As2\n1.0\n1.820038 -3.152399 0.000000\n1.820038 3.152399 0.000000\n0.000000 0.000000 5.936039\nTi Cr As\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.264200 As\n0.333333 0.666667 0.735800 As\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Cr",
"As"
],
"chemical_system": "As-Cr-Ti",
"density": 6.0873772811835964,
"density_atomic": 0.05872345689184822,
"volume": 68.11588097354101,
"volume_molar": 10.255085580351746,
"formula_full": "Ti1 Cr1 As2",
"formula_reduced": "TiCrAs2",
"formula_anonymous": "ABC2",
"energy": -29.06276431,
"energy_per_atom": -7.2656910775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.06276431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5795777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.898000Z",
"spacegroup": 164
},
{
"id": "mp-31552",
"created_at": "2022-09-04T14:39:12.739558Z",
"structure_string": "Co4 P8 O28\n1.0\n6.279138 0.072983 1.366173\n-1.364865 6.067841 1.214800\n0.060277 0.136872 13.325090\nCo P O\n4 8 28\ndirect\n0.736859 0.874823 0.850854 Co\n0.772934 0.408073 0.354035 Co\n0.227065 0.591926 0.645965 Co\n0.263141 0.125176 0.149146 Co\n0.221542 0.742582 0.865374 P\n0.778458 0.257417 0.134626 P\n0.893477 0.913874 0.363504 P\n0.763105 0.587294 0.568121 P\n0.346089 0.669578 0.066640 P\n0.236895 0.412707 0.431878 P\n0.106523 0.086125 0.636496 P\n0.653911 0.330422 0.933361 P\n0.785726 0.391580 0.017699 O\n0.763551 0.174970 0.878775 O\n0.904438 0.529144 0.643889 O\n0.870118 0.985931 0.702051 O\n0.236448 0.825031 0.121224 O\n0.095562 0.470855 0.356112 O\n0.129883 0.014070 0.297949 O\n0.032570 0.860775 0.875040 O\n0.091487 0.193320 0.519006 O\n0.330732 0.451420 0.144085 O\n0.236039 0.904313 0.626241 O\n0.283023 0.594303 0.490252 O\n0.186993 0.567800 0.801684 O\n0.584303 0.775132 0.004105 O\n0.218223 0.274467 0.675454 O\n0.214275 0.608419 0.982302 O\n0.446442 0.356983 0.376963 O\n0.908512 0.806681 0.480993 O\n0.445898 0.896649 0.820279 O\n0.553558 0.643018 0.623037 O\n0.967430 0.139224 0.124961 O\n0.781775 0.725532 0.324546 O\n0.415696 0.224867 0.995896 O\n0.813008 0.432199 0.198315 O\n0.716978 0.405698 0.509747 O\n0.763962 0.095686 0.373759 O\n0.669268 0.548581 0.855915 O\n0.554102 0.103352 0.179721 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 3.049505706257592,
"density_atomic": 0.07885961494405895,
"volume": 507.23047567978875,
"volume_molar": 7.636533305763611,
"formula_full": "Co4 P8 O28",
"formula_reduced": "CoP2O7",
"formula_anonymous": "AB2C7",
"energy": -291.72559346,
"energy_per_atom": -7.293139836500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.93759346,
"band_gap": 0.0028,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.342000Z",
"spacegroup": 2
},
{
"id": "mp-1032893",
"created_at": "2022-09-04T14:39:12.764738Z",
"structure_string": "Ca1 Mg6 Zn1 O8\n1.0\n8.630399 0.000000 0.000000\n-0.000000 4.392502 0.000000\n0.000000 0.000000 4.392502\nCa Mg Zn O\n1 6 1 8\ndirect\n-0.000000 0.000000 0.000000 Ca\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.256914 -0.000000 0.500000 Mg\n0.743086 0.000000 0.500000 Mg\n0.256914 0.500000 -0.000000 Mg\n0.743086 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Zn\n0.262671 0.000000 -0.000000 O\n0.737329 -0.000000 0.000000 O\n0.250550 0.500000 0.500000 O\n0.749450 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Zn",
"O"
],
"chemical_system": "Ca-Mg-O-Zn",
"density": 3.7826059254166933,
"density_atomic": 0.09608711907643976,
"volume": 166.51555540208872,
"volume_molar": 6.267375708505979,
"formula_full": "Ca1 Mg6 Zn1 O8",
"formula_reduced": "CaMg6ZnO8",
"formula_anonymous": "ABC6D8",
"energy": -97.94921311,
"energy_per_atom": -6.121825819375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.45321311,
"band_gap": 4.8561,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.166000Z",
"spacegroup": 123
},
{
"id": "mp-1202057",
"created_at": "2022-09-04T14:39:12.774007Z",
"structure_string": "Yb72 Sn46\n1.0\n12.380982 0.000000 0.000000\n0.000000 12.380982 0.000000\n0.000000 0.000000 23.310990\nYb Sn\n72 46\ndirect\n0.000000 0.500000 0.872539 Yb\n0.500000 0.000000 0.872539 Yb\n0.000000 0.500000 0.127461 Yb\n0.500000 0.000000 0.127461 Yb\n0.000000 0.500000 0.721262 Yb\n0.500000 0.000000 0.721262 Yb\n0.000000 0.500000 0.278738 Yb\n0.500000 0.000000 0.278738 Yb\n0.000000 0.500000 0.571748 Yb\n0.500000 0.000000 0.571748 Yb\n0.000000 0.500000 0.428252 Yb\n0.500000 0.000000 0.428252 Yb\n0.333295 0.833295 0.000000 Yb\n0.666705 0.166705 0.000000 Yb\n0.166705 0.333295 0.000000 Yb\n0.833295 0.666705 0.000000 Yb\n0.715203 0.581382 0.500000 Yb\n0.284797 0.418618 0.500000 Yb\n0.784797 0.081382 0.500000 Yb\n0.215203 0.918618 0.500000 Yb\n0.581382 0.284797 0.500000 Yb\n0.418618 0.715203 0.500000 Yb\n0.081382 0.215203 0.500000 Yb\n0.918618 0.784797 0.500000 Yb\n0.787457 0.913359 0.631112 Yb\n0.212543 0.086641 0.631112 Yb\n0.712543 0.413359 0.631112 Yb\n0.287457 0.586641 0.631112 Yb\n0.913359 0.212543 0.631112 Yb\n0.086641 0.787457 0.631112 Yb\n0.413359 0.287457 0.631112 Yb\n0.586641 0.712543 0.631112 Yb\n0.212543 0.086641 0.368888 Yb\n0.787457 0.913359 0.368888 Yb\n0.287457 0.586641 0.368888 Yb\n0.712543 0.413359 0.368888 Yb\n0.086641 0.787457 0.368888 Yb\n0.913359 0.212543 0.368888 Yb\n0.586641 0.712543 0.368888 Yb\n0.413359 0.287457 0.368888 Yb\n0.712615 0.575860 0.760972 Yb\n0.287385 0.424140 0.760972 Yb\n0.787385 0.075860 0.760972 Yb\n0.212615 0.924140 0.760972 Yb\n0.575860 0.287385 0.760972 Yb\n0.424140 0.712615 0.760972 Yb\n0.075860 0.212615 0.760972 Yb\n0.924140 0.787385 0.760972 Yb\n0.287385 0.424140 0.239028 Yb\n0.712615 0.575860 0.239028 Yb\n0.212615 0.924140 0.239028 Yb\n0.787385 0.075860 0.239028 Yb\n0.424140 0.712615 0.239028 Yb\n0.575860 0.287385 0.239028 Yb\n0.924140 0.787385 0.239028 Yb\n0.075860 0.212615 0.239028 Yb\n0.291220 0.555570 0.908704 Yb\n0.708780 0.444430 0.908704 Yb\n0.208780 0.055570 0.908704 Yb\n0.791220 0.944430 0.908704 Yb\n0.555570 0.708780 0.908704 Yb\n0.444430 0.291220 0.908704 Yb\n0.055570 0.791220 0.908704 Yb\n0.944430 0.208780 0.908704 Yb\n0.708780 0.444430 0.091296 Yb\n0.291220 0.555570 0.091296 Yb\n0.791220 0.944430 0.091296 Yb\n0.208780 0.055570 0.091296 Yb\n0.444430 0.291220 0.091296 Yb\n0.555570 0.708780 0.091296 Yb\n0.944430 0.208780 0.091296 Yb\n0.055570 0.791220 0.091296 Yb\n0.500000 0.500000 0.833185 Sn\n0.000000 0.000000 0.833185 Sn\n0.500000 0.500000 0.166815 Sn\n0.000000 0.000000 0.166815 Sn\n0.500000 0.500000 0.698128 Sn\n0.000000 0.000000 0.698128 Sn\n0.500000 0.500000 0.301872 Sn\n0.000000 0.000000 0.301872 Sn\n0.500000 0.500000 0.566468 Sn\n0.000000 0.000000 0.566468 Sn\n0.500000 0.500000 0.433532 Sn\n0.000000 0.000000 0.433532 Sn\n0.088466 0.588466 0.000000 Sn\n0.911534 0.411534 0.000000 Sn\n0.411534 0.088466 0.000000 Sn\n0.588466 0.911534 0.000000 Sn\n0.163108 0.663108 0.785583 Sn\n0.836892 0.336892 0.785583 Sn\n0.336892 0.163108 0.785583 Sn\n0.663108 0.836892 0.785583 Sn\n0.836892 0.336892 0.214417 Sn\n0.163108 0.663108 0.214417 Sn\n0.663108 0.836892 0.214417 Sn\n0.336892 0.163108 0.214417 Sn\n0.304785 0.804785 0.869094 Sn\n0.695215 0.195215 0.869094 Sn\n0.195215 0.304785 0.869094 Sn\n0.804785 0.695215 0.869094 Sn\n0.695215 0.195215 0.130906 Sn\n0.304785 0.804785 0.130906 Sn\n0.804785 0.695215 0.130906 Sn\n0.195215 0.304785 0.130906 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.157155 0.657155 0.500000 Sn\n0.842845 0.342845 0.500000 Sn\n0.342845 0.157155 0.500000 Sn\n0.657155 0.842845 0.500000 Sn\n0.347774 0.847774 0.640805 Sn\n0.652226 0.152226 0.640805 Sn\n0.152226 0.347774 0.640805 Sn\n0.847774 0.652226 0.640805 Sn\n0.652226 0.152226 0.359195 Sn\n0.347774 0.847774 0.359195 Sn\n0.847774 0.652226 0.359195 Sn\n0.152226 0.347774 0.359195 Sn\n",
"nsites": 118,
"nelements": 2,
"elements": [
"Yb",
"Sn"
],
"chemical_system": "Sn-Yb",
"density": 8.327316127970342,
"density_atomic": 0.033022587897749145,
"volume": 3573.311709105724,
"volume_molar": 18.236428891178683,
"formula_full": "Yb72 Sn46",
"formula_reduced": "Yb36Sn23",
"formula_anonymous": "A23B36",
"energy": -371.45639059,
"energy_per_atom": -3.1479355134745766,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.45639059,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.93111,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.500000Z",
"spacegroup": 127
},
{
"id": "mp-865127",
"created_at": "2022-09-04T14:39:12.806324Z",
"structure_string": "Na1 Tl2 Cd1\n1.0\n0.000000 3.805367 3.805367\n3.805367 0.000000 3.805367\n3.805367 3.805367 0.000000\nNa Tl Cd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Tl",
"Cd"
],
"chemical_system": "Cd-Na-Tl",
"density": 8.199020169161555,
"density_atomic": 0.03629446112152083,
"volume": 110.20965393609872,
"volume_molar": 16.592451227851864,
"formula_full": "Na1 Tl2 Cd1",
"formula_reduced": "NaTl2Cd",
"formula_anonymous": "ABC2",
"energy": -7.29885337,
"energy_per_atom": -1.8247133425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.29885337,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0200443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.831000Z",
"spacegroup": 225
},
{
"id": "mp-999440",
"created_at": "2022-09-04T14:39:12.813177Z",
"structure_string": "Nb3 Fe1\n1.0\n4.043299 0.000000 0.000000\n0.000000 4.043299 0.000000\n0.000000 0.000000 4.043299\nNb Fe\n3 1\ndirect\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nb",
"Fe"
],
"chemical_system": "Fe-Nb",
"density": 8.40467475841932,
"density_atomic": 0.06051352001408317,
"volume": 66.10093081792448,
"volume_molar": 9.951727743814079,
"formula_full": "Nb3 Fe1",
"formula_reduced": "Nb3Fe",
"formula_anonymous": "AB3",
"energy": -37.62407332,
"energy_per_atom": -9.40601833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.62407332,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1357035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.772000Z",
"spacegroup": 221
},
{
"id": "mp-20063",
"created_at": "2022-09-04T14:39:12.824085Z",
"structure_string": "Li3 Ce5 Ge4\n1.0\n2.280435 -10.045763 0.000000\n2.280435 10.045763 0.000000\n0.000000 0.000000 6.305617\nLi Ce Ge\n3 5 4\ndirect\n0.498035 0.501965 0.500000 Li\n0.181108 0.818892 0.000000 Li\n0.608292 0.391708 0.000000 Li\n0.692918 0.307082 0.500000 Ce\n0.869707 0.130293 0.500000 Ce\n0.111085 0.888915 0.500000 Ce\n0.809357 0.190643 0.000000 Ce\n0.985891 0.014109 0.000000 Ce\n0.270891 0.729109 0.706316 Ge\n0.270891 0.729109 0.293684 Ge\n0.408363 0.591637 0.202104 Ge\n0.408363 0.591637 0.797896 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Ce",
"Ge"
],
"chemical_system": "Ce-Ge-Li",
"density": 5.816416815127925,
"density_atomic": 0.041535843652350066,
"volume": 288.90709673405297,
"volume_molar": 14.498660025795028,
"formula_full": "Li3 Ce5 Ge4",
"formula_reduced": "Li3Ce5Ge4",
"formula_anonymous": "A3B4C5",
"energy": -57.77506718000001,
"energy_per_atom": -4.814588931666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.77506718000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3927854,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.892000Z",
"spacegroup": 38
},
{
"id": "mp-1178195",
"created_at": "2022-09-04T14:39:13.111829Z",
"structure_string": "K2 Fe22 O34\n1.0\n5.989815 -0.000942 0.006501\n-2.995721 5.189170 0.004178\n0.026033 0.034321 24.059021\nK Fe O\n2 22 34\ndirect\n0.332904 0.666205 0.750771 K\n0.665619 0.333751 0.250079 K\n0.167979 0.832127 0.606002 Fe\n0.168301 0.832584 0.893969 Fe\n0.334561 0.665461 0.175103 Fe\n0.335179 0.667458 0.026192 Fe\n0.999949 0.000121 0.000376 Fe\n0.333443 0.663278 0.324674 Fe\n0.999662 0.999794 0.499517 Fe\n0.167753 0.335944 0.605845 Fe\n0.168521 0.335541 0.893923 Fe\n0.331746 0.665203 0.473501 Fe\n0.664018 0.832255 0.605947 Fe\n0.665196 0.832312 0.893846 Fe\n0.332998 0.165736 0.102353 Fe\n0.336594 0.171167 0.392283 Fe\n0.830144 0.664175 0.107430 Fe\n0.665403 0.332701 0.675010 Fe\n0.834559 0.668049 0.397855 Fe\n0.667145 0.333603 0.824936 Fe\n0.664883 0.332263 0.975505 Fe\n0.667858 0.335430 0.524374 Fe\n0.829310 0.164954 0.107617 Fe\n0.834462 0.170613 0.392104 Fe\n0.163000 0.850093 0.051986 O\n0.148551 0.836822 0.448012 O\n0.007503 0.503421 0.646994 O\n0.008058 0.504029 0.853863 O\n0.334281 0.667397 0.250236 O\n0.009677 0.004571 0.142397 O\n0.163096 0.312517 0.051899 O\n0.995550 0.989936 0.357375 O\n0.999833 0.000102 0.643456 O\n0.156104 0.312135 0.448891 O\n0.000210 0.000155 0.856507 O\n0.497443 0.993464 0.852534 O\n0.495378 0.991246 0.646932 O\n0.333274 0.667008 0.554554 O\n0.334286 0.666980 0.945326 O\n0.313885 0.156003 0.550180 O\n0.313489 0.156660 0.949245 O\n0.494945 0.503806 0.646754 O\n0.497226 0.504209 0.852296 O\n0.514304 0.505636 0.353917 O\n0.494054 0.486824 0.145412 O\n0.688149 0.844386 0.051337 O\n0.687318 0.837845 0.448421 O\n0.661268 0.330638 0.056212 O\n0.668775 0.339373 0.443864 O\n0.503442 0.006930 0.353201 O\n0.495717 0.007369 0.146294 O\n0.843380 0.686780 0.550894 O\n0.843522 0.686262 0.949969 O\n0.663563 0.333036 0.750586 O\n0.992429 0.496160 0.147103 O\n0.994215 0.503821 0.353898 O\n0.842407 0.156660 0.550325 O\n0.843482 0.157202 0.949914 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"K",
"Fe",
"O"
],
"chemical_system": "Fe-K-O",
"density": 4.110098470276678,
"density_atomic": 0.07756745876238641,
"volume": 747.7362404983808,
"volume_molar": 7.7637463648870035,
"formula_full": "K2 Fe22 O34",
"formula_reduced": "KFe11O17",
"formula_anonymous": "AB11C17",
"energy": -451.26715388,
"energy_per_atom": -7.780468170344828,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.27715388,
"band_gap": 1.1288,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 109.9999502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.739000Z",
"spacegroup": 5
},
{
"id": "mp-1046321",
"created_at": "2022-09-04T14:39:13.123127Z",
"structure_string": "Ca4 Cr4 O8\n1.0\n3.112151 0.000000 0.000000\n0.000000 8.269311 0.000000\n0.000000 0.979260 8.445495\nCa Cr O\n4 4 8\ndirect\n0.750000 0.426156 0.180350 Ca\n0.250000 0.573844 0.819650 Ca\n0.750000 0.686066 0.458807 Ca\n0.250000 0.313934 0.541193 Ca\n0.750000 0.214447 0.895074 Cr\n0.250000 0.056019 0.297803 Cr\n0.750000 0.943981 0.702197 Cr\n0.250000 0.785553 0.104926 Cr\n0.750000 0.674713 0.995467 O\n0.250000 0.103009 0.767202 O\n0.750000 0.896991 0.232798 O\n0.250000 0.325287 0.004533 O\n0.750000 0.461565 0.665334 O\n0.750000 0.191416 0.375481 O\n0.250000 0.538435 0.334666 O\n0.250000 0.808584 0.624519 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-O",
"density": 3.791673442839296,
"density_atomic": 0.07361475776458193,
"volume": 217.34772328080712,
"volume_molar": 8.180616146640935,
"formula_full": "Ca4 Cr4 O8",
"formula_reduced": "CaCrO2",
"formula_anonymous": "ABC2",
"energy": -127.30806812,
"energy_per_atom": -7.9567542575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.81606812,
"band_gap": 1.6415999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0230117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.154000Z",
"spacegroup": 11
},
{
"id": "mp-758719",
"created_at": "2022-09-04T14:39:13.135030Z",
"structure_string": "Li8 V4 Fe6 O20\n1.0\n6.061755 -5.021501 0.067068\n4.260879 5.083161 -0.067706\n-1.453039 -3.027115 7.237402\nLi V Fe O\n8 4 6 20\ndirect\n0.153100 0.060778 0.406535 Li\n0.048126 0.345410 0.783970 Li\n0.996892 0.495061 0.491408 Li\n0.503108 0.004939 0.508592 Li\n0.451874 0.154590 0.216030 Li\n0.346900 0.439222 0.593465 Li\n0.655710 0.562201 0.402723 Li\n0.844290 0.937799 0.597277 Li\n0.285664 0.602987 0.303358 V\n0.214336 0.897013 0.696642 V\n0.800355 0.088059 0.313058 V\n0.699645 0.411941 0.686942 V\n0.091789 0.217492 0.109223 Fe\n0.408211 0.282508 0.890777 Fe\n0.250000 0.750000 0.000000 Fe\n0.750000 0.250000 0.000000 Fe\n0.606898 0.708544 0.096830 Fe\n0.893102 0.791456 0.903170 Fe\n0.311134 0.024120 0.942433 O\n0.277638 0.165316 0.666604 O\n0.222362 0.334684 0.333396 O\n0.135611 0.645138 0.766483 O\n0.188866 0.475880 0.057567 O\n0.100473 0.775882 0.461270 O\n0.631950 0.162174 0.750828 O\n0.027463 0.937906 0.143426 O\n0.592361 0.278554 0.460299 O\n0.472537 0.562094 0.856574 O\n0.506500 0.440829 0.155762 O\n0.399527 0.724118 0.538730 O\n0.993500 0.059171 0.844238 O\n0.364389 0.854862 0.233517 O\n0.907639 0.221446 0.539701 O\n0.814610 0.510697 0.926447 O\n0.868050 0.337826 0.249172 O\n0.777909 0.656809 0.659918 O\n0.722091 0.843191 0.340082 O\n0.685390 0.989303 0.073553 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 4.0407578622755675,
"density_atomic": 0.10113090801137417,
"volume": 375.7506062906718,
"volume_molar": 5.954797478257281,
"formula_full": "Li8 V4 Fe6 O20",
"formula_reduced": "Li4V2Fe3O10",
"formula_anonymous": "A2B3C4D10",
"energy": -281.85443565,
"energy_per_atom": -7.417221990789474,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.77843565,
"band_gap": 0.5616000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.100000Z",
"spacegroup": 2
}
]
}