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_gap_direct&page=109",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=107",
"results": [
{
"id": "mp-558953",
"created_at": "2022-09-04T14:44:12.353482Z",
"structure_string": "Bi8 O12\n1.0\n7.771578 0.000000 0.000000\n0.000000 5.930787 0.000000\n0.000000 4.000976 7.723256\nBi O\n8 12\ndirect\n0.272746 0.569604 0.153318 Bi\n0.525231 0.940831 0.306086 Bi\n0.772746 0.430396 0.346682 Bi\n0.025231 0.059169 0.193914 Bi\n0.227254 0.569604 0.653318 Bi\n0.727254 0.430396 0.846682 Bi\n0.474769 0.059169 0.693914 Bi\n0.974769 0.940831 0.806086 Bi\n0.987943 0.268738 0.885850 O\n0.742516 0.269814 0.643148 O\n0.257484 0.730186 0.356852 O\n0.422160 0.053991 0.024144 O\n0.077840 0.053991 0.524144 O\n0.012057 0.731262 0.114150 O\n0.757484 0.269814 0.143148 O\n0.922160 0.946009 0.475856 O\n0.512057 0.268738 0.385850 O\n0.242516 0.730186 0.856852 O\n0.577840 0.946009 0.975856 O\n0.487943 0.731262 0.614150 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Bi",
"O"
],
"chemical_system": "Bi-O",
"density": 8.694304086575459,
"density_atomic": 0.05618340136974987,
"volume": 355.9770236831612,
"volume_molar": 10.718718719729253,
"formula_full": "Bi8 O12",
"formula_reduced": "Bi2O3",
"formula_anonymous": "A2B3",
"energy": -111.32973731,
"energy_per_atom": -5.5664868655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.74973731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021049,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.450000Z",
"spacegroup": 14
},
{
"id": "mp-1331225",
"created_at": "2022-09-04T14:44:03.705824Z",
"structure_string": "Sr12 Nb4 O22\n1.0\n5.997016 0.000000 0.000000\n-2.978970 5.230609 0.000000\n-0.137689 -2.998158 19.608141\nSr Nb O\n12 4 22\ndirect\n0.298582 0.598141 0.930259 Sr\n0.694964 0.308952 0.883243 Sr\n0.820595 0.440409 0.703293 Sr\n0.158595 0.122870 0.622894 Sr\n0.039107 0.997164 0.801779 Sr\n0.363002 0.204013 0.425181 Sr\n0.717238 0.870675 0.383594 Sr\n0.826197 0.924454 0.200667 Sr\n0.502579 0.797435 0.575288 Sr\n0.209726 0.616686 0.116669 Sr\n0.053188 0.538521 0.296302 Sr\n0.543379 0.303087 0.077367 Sr\n0.980318 0.948279 0.003065 Nb\n0.431181 0.719054 0.751774 Nb\n0.929306 0.496943 0.499744 Nb\n0.445068 0.215824 0.251304 Nb\n0.580387 0.569071 0.815401 O\n0.651306 0.059333 0.787101 O\n0.824830 0.596455 0.972411 O\n0.959681 0.112356 0.921270 O\n0.132055 0.639070 0.828524 O\n0.228409 0.377166 0.716972 O\n0.022209 0.432894 0.585938 O\n0.722726 0.795481 0.671222 O\n0.277236 0.868473 0.692267 O\n0.552439 0.236141 0.540293 O\n0.839300 0.319516 0.418380 O\n0.596353 0.518144 0.307203 O\n0.302646 0.615266 0.461805 O\n0.304235 0.937911 0.004060 O\n0.920124 0.812545 0.495793 O\n0.151769 0.002487 0.330328 O\n0.643749 0.072027 0.293062 O\n0.249388 0.912221 0.196821 O\n0.165944 0.297992 0.036753 O\n0.757844 0.364728 0.174623 O\n0.270743 0.374792 0.204432 O\n0.709553 0.811704 0.082696 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Sr",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sr",
"density": 4.792215841657645,
"density_atomic": 0.06178167963567525,
"volume": 615.0690661711511,
"volume_molar": 9.747453930537963,
"formula_full": "Sr12 Nb4 O22",
"formula_reduced": "Sr6Nb2O11",
"formula_anonymous": "A2B6C11",
"energy": -278.8933999,
"energy_per_atom": -7.339299997368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.7793999,
"band_gap": 1.6559000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.959000Z",
"spacegroup": 1
},
{
"id": "mp-559976",
"created_at": "2022-09-04T14:44:03.739933Z",
"structure_string": "Ta2 C1 S2\n1.0\n1.644943 -2.849125 0.000000\n1.644943 2.849125 0.000000\n0.000000 0.000000 8.936146\nTa C S\n2 1 2\ndirect\n0.666667 0.333333 0.867412 Ta\n0.333333 0.666667 0.132588 Ta\n0.000000 0.000000 0.000000 C\n0.333333 0.666667 0.685721 S\n0.666667 0.333333 0.314279 S\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ta",
"C",
"S"
],
"chemical_system": "C-S-Ta",
"density": 8.6839387095421,
"density_atomic": 0.05969354842990424,
"volume": 83.76114557624767,
"volume_molar": 10.088428177580296,
"formula_full": "Ta2 C1 S2",
"formula_reduced": "Ta2CS2",
"formula_anonymous": "AB2C2",
"energy": -46.859713850000006,
"energy_per_atom": -9.37194277,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.853713850000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.209000Z",
"spacegroup": 164
},
{
"id": "mp-972517",
"created_at": "2022-09-04T14:44:03.778542Z",
"structure_string": "Sm1 Y3\n1.0\n-2.541899 2.541899 5.087015\n2.541899 -2.541899 5.087015\n2.541899 2.541899 -5.087015\nSm Y\n1 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Y\n0.250000 0.750000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sm",
"Y"
],
"chemical_system": "Sm-Y",
"density": 5.267764134803198,
"density_atomic": 0.030424286439034984,
"volume": 131.4739133821695,
"volume_molar": 19.793860316386812,
"formula_full": "Sm1 Y3",
"formula_reduced": "SmY3",
"formula_anonymous": "AB3",
"energy": -24.02445309,
"energy_per_atom": -6.0061132725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.02445309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.015000Z",
"spacegroup": 139
},
{
"id": "mp-1075937",
"created_at": "2022-09-04T14:44:03.814568Z",
"structure_string": "Rb4 W4 O10\n1.0\n-3.008178 3.013076 8.209839\n3.008178 -3.013076 8.209839\n3.008178 3.013076 -8.209839\nRb W O\n4 4 10\ndirect\n0.906250 0.386626 0.516004 Rb\n0.093750 0.609754 0.480375 Rb\n0.370622 0.886626 0.480375 Rb\n0.629378 0.109754 0.516004 Rb\n0.000000 0.011520 0.011520 W\n0.500000 0.511520 0.011520 W\n0.687361 0.708075 0.895435 W\n0.312639 0.208075 0.020714 W\n0.256569 0.262797 0.508488 O\n0.743431 0.251919 0.006228 O\n0.254309 0.762797 0.006228 O\n0.745691 0.751919 0.508488 O\n0.883667 0.875807 0.028996 O\n0.116333 0.145329 0.992140 O\n0.346811 0.375807 0.992140 O\n0.653189 0.645329 0.028996 O\n0.580006 0.412174 0.492180 O\n0.419994 0.912174 0.832168 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Rb",
"W",
"O"
],
"chemical_system": "O-Rb-W",
"density": 6.9022328441483864,
"density_atomic": 0.060473381861457426,
"volume": 297.65161871114503,
"volume_molar": 9.958333029557584,
"formula_full": "Rb4 W4 O10",
"formula_reduced": "Rb2W2O5",
"formula_anonymous": "A2B2C5",
"energy": -135.47480551,
"energy_per_atom": -7.52637808388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.85280551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9997173,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.980000Z",
"spacegroup": 46
},
{
"id": "mp-1042571",
"created_at": "2022-09-04T14:44:05.188490Z",
"structure_string": "Mg2 W4 O8\n1.0\n1.604719 7.783623 0.000000\n-1.604719 7.783623 0.000000\n0.000000 6.380693 7.704581\nMg W O\n2 4 8\ndirect\n0.684644 0.684644 0.299748 Mg\n0.315356 0.315356 0.700252 Mg\n0.363551 0.363551 0.951301 W\n0.854993 0.854993 0.318220 W\n0.145007 0.145007 0.681780 W\n0.636449 0.636449 0.048699 W\n0.143079 0.143079 0.901744 O\n0.537265 0.537265 0.740013 O\n0.462735 0.462735 0.259987 O\n0.856921 0.856921 0.098256 O\n0.829280 0.829280 0.828318 O\n0.218273 0.218273 0.406307 O\n0.170720 0.170720 0.171682 O\n0.781727 0.781727 0.593693 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"W",
"O"
],
"chemical_system": "Mg-O-W",
"density": 7.868058046470402,
"density_atomic": 0.07273915091507625,
"volume": 192.4685650557724,
"volume_molar": 8.279091361721992,
"formula_full": "Mg2 W4 O8",
"formula_reduced": "Mg(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -119.25033817,
"energy_per_atom": -8.517881297857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.00233817,
"band_gap": 0.2105999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9996989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.078000Z",
"spacegroup": 12
},
{
"id": "mp-532718",
"created_at": "2022-09-04T14:44:03.338330Z",
"structure_string": "Ca6 Nd6 Mn12 O36\n1.0\n16.297216 0.000000 0.000000\n0.000000 5.473793 0.000000\n0.000000 0.000000 7.702508\nCa Nd Mn O\n6 6 12 36\ndirect\n0.167070 0.538087 0.750000 Ca\n0.336425 0.958056 0.250000 Ca\n0.505468 0.543549 0.750000 Ca\n0.661198 0.043549 0.750000 Ca\n0.830242 0.458056 0.250000 Ca\n0.999598 0.038087 0.750000 Ca\n0.998750 0.968374 0.250000 Nd\n0.167916 0.468374 0.250000 Nd\n0.331299 0.032855 0.750000 Nd\n0.494427 0.461480 0.250000 Nd\n0.672240 0.961480 0.250000 Nd\n0.835368 0.532855 0.750000 Nd\n0.999972 0.499476 0.997278 Mn\n0.999972 0.499476 0.502722 Mn\n0.166695 0.999476 0.502722 Mn\n0.166695 0.999476 0.997278 Mn\n0.334030 0.500664 0.502849 Mn\n0.334030 0.500664 0.997151 Mn\n0.500773 0.998937 0.997038 Mn\n0.500773 0.998937 0.502962 Mn\n0.665894 0.498937 0.502962 Mn\n0.665894 0.498937 0.997038 Mn\n0.832636 0.000664 0.997151 Mn\n0.832636 0.000664 0.502849 Mn\n0.023029 0.480784 0.750000 O\n0.074370 0.222707 0.041749 O\n0.074370 0.222707 0.458251 O\n0.092297 0.722707 0.041749 O\n0.092297 0.722707 0.458251 O\n0.143638 0.980784 0.750000 O\n0.191132 0.009993 0.250000 O\n0.238415 0.285502 0.539833 O\n0.238415 0.285502 0.960167 O\n0.259986 0.778769 0.535034 O\n0.259986 0.778769 0.964966 O\n0.315431 0.515005 0.250000 O\n0.359293 0.488321 0.750000 O\n0.404008 0.210241 0.036558 O\n0.404008 0.210241 0.463442 O\n0.428172 0.717913 0.031178 O\n0.428172 0.717913 0.468822 O\n0.479042 0.983798 0.750000 O\n0.522848 0.006729 0.250000 O\n0.569058 0.292276 0.531608 O\n0.569058 0.292276 0.968392 O\n0.597609 0.792276 0.531608 O\n0.597609 0.792276 0.968392 O\n0.643819 0.506729 0.250000 O\n0.687624 0.483798 0.750000 O\n0.738495 0.217913 0.031178 O\n0.738495 0.217913 0.468822 O\n0.762658 0.710241 0.036558 O\n0.762658 0.710241 0.463442 O\n0.807374 0.988321 0.750000 O\n0.851236 0.015005 0.250000 O\n0.906680 0.278769 0.535034 O\n0.906680 0.278769 0.964966 O\n0.928252 0.785502 0.539833 O\n0.928252 0.785502 0.960167 O\n0.975534 0.509993 0.250000 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ca",
"Nd",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-Nd-O",
"density": 5.65777020958812,
"density_atomic": 0.08732071855521585,
"volume": 687.1221514520631,
"volume_molar": 6.896577192263938,
"formula_full": "Ca6 Nd6 Mn12 O36",
"formula_reduced": "CaNdMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -493.41741748,
"energy_per_atom": -8.223623624666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.66941748,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.0003021,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.995000Z",
"spacegroup": 26
},
{
"id": "mp-867535",
"created_at": "2022-09-04T14:44:03.365234Z",
"structure_string": "Li4 V7 O9 F7\n1.0\n3.010547 5.219304 0.000000\n-3.010547 5.219304 0.000000\n0.000000 3.547499 10.019391\nLi V O F\n4 7 9 7\ndirect\n0.994115 0.994115 0.990364 Li\n0.384536 0.384536 0.881742 Li\n0.876925 0.876925 0.378186 Li\n0.490427 0.490427 0.491401 Li\n0.704029 0.704029 0.927120 V\n0.940784 0.415135 0.692335 V\n0.943384 0.439908 0.193108 V\n0.415135 0.940784 0.692335 V\n0.428589 0.428589 0.198938 V\n0.186663 0.186663 0.435890 V\n0.439908 0.943384 0.193108 V\n0.571618 0.571618 0.285097 O\n0.789498 0.789498 0.064502 O\n0.286038 0.286038 0.568223 O\n0.589702 0.589702 0.811482 O\n0.083436 0.083436 0.802291 O\n0.080741 0.533714 0.311128 O\n0.533714 0.080741 0.311128 O\n0.081088 0.081088 0.307606 O\n0.310218 0.310218 0.083509 O\n0.822871 0.320359 0.559135 F\n0.557974 0.053330 0.813069 F\n0.789281 0.789281 0.577551 F\n0.336973 0.801152 0.060523 F\n0.801152 0.336973 0.060523 F\n0.320359 0.822871 0.559135 F\n0.053330 0.557974 0.813069 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.487732743507469,
"density_atomic": 0.0857500611841334,
"volume": 314.8685800004524,
"volume_molar": 7.022899665422391,
"formula_full": "Li4 V7 O9 F7",
"formula_reduced": "Li4V7O9F7",
"formula_anonymous": "A4B7C7D9",
"energy": -203.02178468,
"energy_per_atom": -7.519325358518518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.70478468,
"band_gap": 0.9028999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.858000Z",
"spacegroup": 8
},
{
"id": "mp-1106087",
"created_at": "2022-09-04T14:44:03.387982Z",
"structure_string": "Ce12 Ga8\n1.0\n8.393973 0.000000 0.000000\n0.000000 8.393973 0.000000\n0.000000 0.000000 7.190724\nCe Ga\n12 8\ndirect\n0.500000 0.000000 0.250000 Ce\n0.000000 0.500000 0.750000 Ce\n0.500000 0.000000 0.750000 Ce\n0.000000 0.500000 0.250000 Ce\n0.842977 0.157023 0.500000 Ce\n0.157023 0.842977 0.500000 Ce\n0.342977 0.342977 0.000000 Ce\n0.657023 0.657023 0.000000 Ce\n0.695867 0.695867 0.500000 Ce\n0.304133 0.304133 0.500000 Ce\n0.195867 0.804133 0.000000 Ce\n0.804133 0.195867 0.000000 Ce\n0.620028 0.379972 0.297982 Ga\n0.379972 0.620028 0.297982 Ga\n0.120028 0.120028 0.797982 Ga\n0.879972 0.879972 0.797982 Ga\n0.379972 0.620028 0.702018 Ga\n0.620028 0.379972 0.702018 Ga\n0.879972 0.879972 0.202018 Ga\n0.120028 0.120028 0.202018 Ga\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ce",
"Ga"
],
"chemical_system": "Ce-Ga",
"density": 7.338876385239806,
"density_atomic": 0.03947500922431037,
"volume": 506.6496599494944,
"volume_molar": 15.255577841109949,
"formula_full": "Ce12 Ga8",
"formula_reduced": "Ce3Ga2",
"formula_anonymous": "A2B3",
"energy": -102.75743638,
"energy_per_atom": -5.137871819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.75743638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9446112,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.826000Z",
"spacegroup": 136
},
{
"id": "mp-771245",
"created_at": "2022-09-04T14:44:03.453734Z",
"structure_string": "Fe1 Co3 O8\n1.0\n4.970027 -2.842167 0.000000\n4.970027 2.842167 0.000000\n3.344701 0.000000 4.646725\nFe Co O\n1 3 8\ndirect\n0.878157 0.878157 0.878157 Fe\n0.009317 0.495910 0.495910 Co\n0.495910 0.495910 0.009317 Co\n0.495910 0.009317 0.495910 Co\n0.263400 0.263400 0.263400 O\n0.249007 0.702660 0.249007 O\n0.249007 0.249007 0.702660 O\n0.702660 0.249007 0.249007 O\n0.286052 0.752638 0.752638 O\n0.752638 0.752638 0.286052 O\n0.752638 0.286052 0.752638 O\n0.740304 0.740304 0.740304 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-O",
"density": 4.561812443491929,
"density_atomic": 0.09141046930777746,
"volume": 131.27599158906196,
"volume_molar": 6.588020831315893,
"formula_full": "Fe1 Co3 O8",
"formula_reduced": "FeCo3O8",
"formula_anonymous": "AB3C8",
"energy": -81.94083601999999,
"energy_per_atom": -6.828403001666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.27483602,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0017265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.893000Z",
"spacegroup": 160
},
{
"id": "mp-1213429",
"created_at": "2022-09-04T14:44:19.885512Z",
"structure_string": "Eu4 V4 O8\n1.0\n-3.197481 3.197481 5.841523\n3.197481 -3.197481 5.841523\n3.197481 3.197481 -5.841523\nEu V O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Eu\n0.375000 0.625000 0.750000 Eu\n0.375000 0.625000 0.250000 Eu\n0.375000 0.125000 0.750000 Eu\n0.375000 0.125000 0.250000 V\n0.875000 0.125000 0.750000 V\n0.875000 0.125000 0.250000 V\n0.875000 0.625000 0.750000 V\n0.160476 0.372949 0.212473 O\n0.160476 0.948003 0.787527 O\n0.122949 0.410476 0.712473 O\n0.589524 0.877051 0.287527 O\n0.698003 0.410476 0.287527 O\n0.589524 0.301997 0.712473 O\n0.627051 0.839524 0.787527 O\n0.051997 0.839524 0.212473 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Eu",
"V",
"O"
],
"chemical_system": "Eu-O-V",
"density": 6.531275873128365,
"density_atomic": 0.06697580702262719,
"volume": 238.89223155750165,
"volume_molar": 8.99151653068618,
"formula_full": "Eu4 V4 O8",
"formula_reduced": "EuVO2",
"formula_anonymous": "ABC2",
"energy": -154.86053271,
"energy_per_atom": -9.678783294375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.56453271,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.7835111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.898000Z",
"spacegroup": 141
},
{
"id": "mp-1195145",
"created_at": "2022-09-04T14:44:20.118756Z",
"structure_string": "K4 U6 Mn2 O22\n1.0\n-3.437633 -5.954155 0.000000\n-6.875266 0.000000 0.000000\n-3.437633 -1.984718 -12.563211\nK U Mn O\n4 6 2 22\ndirect\n0.328171 0.328171 0.015488 K\n0.828171 0.828171 0.515488 K\n0.671829 0.671829 0.984512 K\n0.171829 0.171829 0.484512 K\n0.250000 0.886731 0.250000 U\n0.613269 0.250000 0.250000 U\n0.886731 0.613269 0.250000 U\n0.386731 0.750000 0.750000 U\n0.113269 0.386731 0.750000 U\n0.750000 0.113269 0.750000 U\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.748089 0.206895 0.598236 O\n0.446780 0.748089 0.598236 O\n0.206895 0.446780 0.598236 O\n0.706895 0.248089 0.098236 O\n0.946780 0.706895 0.098236 O\n0.248089 0.946780 0.098236 O\n0.251911 0.793105 0.401764 O\n0.553220 0.251911 0.401764 O\n0.793105 0.553220 0.401764 O\n0.293105 0.751911 0.901764 O\n0.053220 0.293105 0.901764 O\n0.751911 0.053220 0.901764 O\n0.250000 0.501248 0.250000 O\n0.998752 0.250000 0.250000 O\n0.501248 0.998752 0.250000 O\n0.001248 0.750000 0.750000 O\n0.498752 0.001248 0.750000 O\n0.750000 0.498752 0.750000 O\n0.405849 0.405849 0.782453 O\n0.905849 0.905849 0.282453 O\n0.594151 0.594151 0.217547 O\n0.094151 0.094151 0.717547 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"K",
"U",
"Mn",
"O"
],
"chemical_system": "K-Mn-O-U",
"density": 6.6074760918903825,
"density_atomic": 0.0661102229320958,
"volume": 514.2926236222593,
"volume_molar": 9.109242856714548,
"formula_full": "K4 U6 Mn2 O22",
"formula_reduced": "K2U3MnO11",
"formula_anonymous": "AB2C3D11",
"energy": -305.31727236,
"energy_per_atom": -8.979919775294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.86727236,
"band_gap": 1.479,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0062459,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.373000Z",
"spacegroup": 167
}
]
}