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=energy_above_hull&page=62",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=60",
"results": [
{
"id": "mp-1106033",
"created_at": "2022-09-04T14:43:23.561871Z",
"structure_string": "Ce12 Ir4\n1.0\n0.000000 0.000000 6.168503\n7.080270 0.000000 0.000000\n0.000000 9.809989 0.000000\nCe Ir\n12 4\ndirect\n0.347157 0.671016 0.056991 Ce\n0.152843 0.171016 0.443009 Ce\n0.652843 0.328984 0.556991 Ce\n0.847157 0.828984 0.943009 Ce\n0.652843 0.328984 0.943009 Ce\n0.847157 0.828984 0.556991 Ce\n0.347157 0.671016 0.443009 Ce\n0.152843 0.171016 0.056991 Ce\n0.854602 0.534407 0.250000 Ce\n0.645398 0.034407 0.250000 Ce\n0.145398 0.465593 0.750000 Ce\n0.354602 0.965593 0.750000 Ce\n0.089393 0.876269 0.250000 Ir\n0.410607 0.376269 0.250000 Ir\n0.910607 0.123731 0.750000 Ir\n0.589393 0.623731 0.750000 Ir\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ce",
"Ir"
],
"chemical_system": "Ce-Ir",
"density": 9.496490708060438,
"density_atomic": 0.03734408840840426,
"volume": 428.448000256962,
"volume_molar": 16.126088536799635,
"formula_full": "Ce12 Ir4",
"formula_reduced": "Ce3Ir",
"formula_anonymous": "AB3",
"energy": -113.08587845,
"energy_per_atom": -7.067867403125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.08587845,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0150265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.790000Z",
"spacegroup": 62
},
{
"id": "mp-1228455",
"created_at": "2022-09-04T14:43:23.582621Z",
"structure_string": "Al2 Zn1 Se2 S2\n1.0\n3.785905 0.000000 0.000000\n0.000000 6.339111 0.000000\n0.000000 0.052894 6.935105\nAl Zn Se S\n2 1 2 2\ndirect\n0.500000 0.529265 0.169089 Al\n0.500000 0.963993 0.848537 Al\n0.000000 0.518944 0.653636 Zn\n0.500000 0.362374 0.843515 Se\n0.000000 0.362717 0.330169 Se\n0.000000 0.887973 0.668235 S\n0.500000 0.874734 0.153470 S\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Al",
"Zn",
"Se",
"S"
],
"chemical_system": "Al-S-Se-Zn",
"density": 3.4063525024435077,
"density_atomic": 0.04205783672880619,
"volume": 166.43747145476863,
"volume_molar": 14.318712583415696,
"formula_full": "Al2 Zn1 Se2 S2",
"formula_reduced": "Al2Zn(SeS)2",
"formula_anonymous": "AB2C2D2",
"energy": -32.05494868,
"energy_per_atom": -4.579278382857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.10494868,
"band_gap": 1.7622,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.836000Z",
"spacegroup": 6
},
{
"id": "mp-1097638",
"created_at": "2022-09-04T14:43:23.612878Z",
"structure_string": "Ca1 La1 Pb2\n1.0\n-4.667965 6.042899 6.933014\n4.667965 -6.042899 6.933014\n4.667965 6.042899 -6.933014\nCa La Pb\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 La\n0.253609 0.000000 0.253609 Pb\n0.746391 0.000000 0.746391 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"La",
"Pb"
],
"chemical_system": "Ca-La-Pb",
"density": 1.2595909923048976,
"density_atomic": 0.005113343826924963,
"volume": 782.2669735090942,
"volume_molar": 117.7730456592739,
"formula_full": "Ca1 La1 Pb2",
"formula_reduced": "CaLaPb2",
"formula_anonymous": "ABC2",
"energy": -8.92129895,
"energy_per_atom": -2.2303247375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.92129895,
"band_gap": 0.2864,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0308308,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.477000Z",
"spacegroup": 71
},
{
"id": "mp-558448",
"created_at": "2022-09-04T14:43:23.429523Z",
"structure_string": "Pr4 Ir4 O14\n1.0\n0.000000 5.258265 5.258265\n5.258265 0.000000 5.258265\n5.258265 5.258265 0.000000\nPr Ir O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Pr\n0.125000 0.125000 0.125000 Pr\n0.625000 0.125000 0.125000 Pr\n0.125000 0.625000 0.125000 Pr\n0.625000 0.625000 0.625000 Ir\n0.125000 0.625000 0.625000 Ir\n0.625000 0.125000 0.625000 Ir\n0.625000 0.625000 0.125000 Ir\n0.955832 0.544168 0.544168 O\n0.294168 0.294168 0.705832 O\n0.955832 0.544168 0.955832 O\n0.705832 0.294168 0.294168 O\n0.544168 0.544168 0.955832 O\n0.544168 0.955832 0.544168 O\n0.544168 0.955832 0.955832 O\n0.250000 0.250000 0.250000 O\n0.294168 0.705832 0.705832 O\n0.705832 0.294168 0.705832 O\n0.000000 0.000000 0.000000 O\n0.955832 0.955832 0.544168 O\n0.294168 0.705832 0.294168 O\n0.705832 0.705832 0.294168 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Pr",
"Ir",
"O"
],
"chemical_system": "Ir-O-Pr",
"density": 8.88869663379025,
"density_atomic": 0.07565981533598308,
"volume": 290.77522727625546,
"volume_molar": 7.959497037175463,
"formula_full": "Pr4 Ir4 O14",
"formula_reduced": "Pr2Ir2O7",
"formula_anonymous": "A2B2C7",
"energy": -176.70286163,
"energy_per_atom": -8.031948255909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.08486163,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007636,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.695000Z",
"spacegroup": 227
},
{
"id": "mp-754942",
"created_at": "2022-09-04T14:43:23.430891Z",
"structure_string": "Sr2 Sm4 O8\n1.0\n0.000000 5.038426 5.038426\n5.038426 0.000000 5.038426\n5.038426 5.038426 0.000000\nSr Sm O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sr\n0.125000 0.125000 0.625000 Sm\n0.625000 0.125000 0.125000 Sm\n0.125000 0.625000 0.125000 Sm\n0.125000 0.125000 0.125000 Sm\n0.890382 0.890382 0.890382 O\n0.890382 0.328855 0.890382 O\n0.328855 0.890382 0.890382 O\n0.359618 0.359618 0.921145 O\n0.890382 0.890382 0.328855 O\n0.921145 0.359618 0.359618 O\n0.359618 0.921145 0.359618 O\n0.359618 0.359618 0.359618 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Sm",
"O"
],
"chemical_system": "O-Sm-Sr",
"density": 5.872555551481857,
"density_atomic": 0.054728480044363495,
"volume": 255.8083102006752,
"volume_molar": 11.003668940044356,
"formula_full": "Sr2 Sm4 O8",
"formula_reduced": "SrSm2O4",
"formula_anonymous": "AB2C4",
"energy": -112.48341477999998,
"energy_per_atom": -8.034529627142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.98741478,
"band_gap": 3.8076,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.036000Z",
"spacegroup": 227
},
{
"id": "mp-1035331",
"created_at": "2022-09-04T14:43:23.437210Z",
"structure_string": "Cs1 Mg14 Bi1 O16\n1.0\n8.859736 0.000000 0.000000\n0.000000 9.182526 0.000000\n0.000000 0.000000 4.565225\nCs Mg Bi O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 Cs\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.241867 0.500000 Mg\n-0.000000 0.758133 0.500000 Mg\n0.500000 0.248493 0.500000 Mg\n0.500000 0.751507 0.500000 Mg\n0.263867 0.000000 0.500000 Mg\n0.265736 0.500000 0.500000 Mg\n0.736133 0.000000 0.500000 Mg\n0.734264 0.500000 0.500000 Mg\n0.264141 0.243805 -0.000000 Mg\n0.264141 0.756195 0.000000 Mg\n0.735859 0.243805 -0.000000 Mg\n0.735859 0.756195 0.000000 Mg\n-0.000000 0.500000 0.000000 Bi\n0.288028 0.000000 -0.000000 O\n0.270018 0.500000 -0.000000 O\n0.711972 0.000000 0.000000 O\n0.729982 0.500000 0.000000 O\n0.251175 0.250593 0.500000 O\n0.251175 0.749407 0.500000 O\n0.748825 0.250593 0.500000 O\n0.748825 0.749407 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.264785 -0.000000 O\n-0.000000 0.735215 0.000000 O\n0.500000 0.257492 0.000000 O\n0.500000 0.742508 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Cs-Mg-O",
"density": 4.194445063223798,
"density_atomic": 0.0861598320334982,
"volume": 371.4027667505048,
"volume_molar": 6.989499187578087,
"formula_full": "Cs1 Mg14 Bi1 O16",
"formula_reduced": "CsMg14BiO16",
"formula_anonymous": "ABC14D16",
"energy": -186.35179294,
"energy_per_atom": -5.823493529375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.35979294,
"band_gap": 3.7183,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.502000Z",
"spacegroup": 47
},
{
"id": "mp-1079382",
"created_at": "2022-09-04T14:43:23.438027Z",
"structure_string": "Y1 Mg7\n1.0\n0.000000 4.643726 4.643726\n4.643726 0.000000 4.643726\n4.643726 4.643726 0.000000\nY Mg\n1 7\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Y",
"Mg"
],
"chemical_system": "Mg-Y",
"density": 2.1477691430696013,
"density_atomic": 0.03994479821702095,
"volume": 200.2763903458925,
"volume_molar": 15.076157669595872,
"formula_full": "Y1 Mg7",
"formula_reduced": "YMg7",
"formula_anonymous": "AB7",
"energy": -17.49966639,
"energy_per_atom": -2.18745829875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.49966639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0949079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.904000Z",
"spacegroup": 225
},
{
"id": "mp-31468",
"created_at": "2022-09-04T14:43:23.439495Z",
"structure_string": "Li4 Ca4 N4\n1.0\n3.674674 0.000000 0.000000\n0.000000 5.552563 0.000000\n0.000000 0.000000 8.505795\nLi Ca N\n4 4 4\ndirect\n0.250000 0.574694 0.047551 Li\n0.750000 0.425306 0.952449 Li\n0.750000 0.074694 0.452449 Li\n0.250000 0.925306 0.547551 Li\n0.250000 0.473443 0.656335 Ca\n0.750000 0.973443 0.843665 Ca\n0.250000 0.026557 0.156335 Ca\n0.750000 0.526557 0.343665 Ca\n0.750000 0.740846 0.092830 N\n0.750000 0.759154 0.592830 N\n0.250000 0.259154 0.907170 N\n0.250000 0.240846 0.407170 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Ca",
"N"
],
"chemical_system": "Ca-Li-N",
"density": 2.3355793979190635,
"density_atomic": 0.06914392409403881,
"volume": 173.55104092269144,
"volume_molar": 8.709573312341401,
"formula_full": "Li4 Ca4 N4",
"formula_reduced": "LiCaN",
"formula_anonymous": "ABC",
"energy": -58.227763,
"energy_per_atom": -4.852313583333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.78376300000001,
"band_gap": 1.3784999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.454000Z",
"spacegroup": 62
},
{
"id": "mp-1223830",
"created_at": "2022-09-04T14:43:23.440134Z",
"structure_string": "Hf2 B1 Ir6\n1.0\n4.096919 0.000000 0.000000\n0.000000 4.096919 0.000000\n0.000000 0.000000 7.990465\nHf B Ir\n2 1 6\ndirect\n0.000000 0.000000 0.986964 Hf\n0.000000 0.000000 0.513036 Hf\n0.500000 0.500000 0.250000 B\n0.000000 0.500000 0.250000 Ir\n0.000000 0.500000 0.750000 Ir\n0.500000 0.500000 0.989203 Ir\n0.500000 0.500000 0.510797 Ir\n0.500000 0.000000 0.250000 Ir\n0.500000 0.000000 0.750000 Ir\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Hf",
"B",
"Ir"
],
"chemical_system": "B-Hf-Ir",
"density": 18.832937122116526,
"density_atomic": 0.06710512669608486,
"volume": 134.11791979412342,
"volume_molar": 8.97418879376224,
"formula_full": "Hf2 B1 Ir6",
"formula_reduced": "Hf2BIr6",
"formula_anonymous": "AB2C6",
"energy": -86.70132434,
"energy_per_atom": -9.633480482222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.70132434,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.548000Z",
"spacegroup": 123
},
{
"id": "mp-1225003",
"created_at": "2022-09-04T14:43:23.456717Z",
"structure_string": "In20 Sn12 S42\n1.0\n3.909002 0.000000 0.000000\n0.135137 15.751106 0.000000\n0.229325 2.641524 27.830692\nIn Sn S\n20 12 42\ndirect\n0.499118 0.911488 0.953253 In\n0.500709 0.088477 0.046387 In\n0.001346 0.526999 0.249354 In\n0.998715 0.474017 0.750252 In\n0.999079 0.913761 0.450958 In\n0.000632 0.090225 0.549111 In\n0.499582 0.707032 0.482287 In\n0.500218 0.289866 0.516635 In\n0.000150 0.499797 0.500267 In\n0.997441 0.698978 0.967897 In\n0.002439 0.300344 0.031825 In\n0.499509 0.621678 0.832363 In\n0.500285 0.378265 0.166837 In\n0.001654 0.739698 0.722763 In\n0.998580 0.263426 0.275602 In\n0.500745 0.586870 0.640347 In\n0.499539 0.416922 0.360414 In\n0.500046 0.500111 0.999913 In\n0.000890 0.875213 0.076976 In\n0.998909 0.125474 0.922566 In\n0.501632 0.903853 0.804128 Sn\n0.498633 0.092879 0.193814 Sn\n0.497304 0.693997 0.344917 Sn\n0.502293 0.307121 0.655499 Sn\n0.494546 0.642178 0.135584 Sn\n0.505208 0.358540 0.863627 Sn\n0.492966 0.865283 0.585350 Sn\n0.373552 0.826231 0.219190 Sn\n0.626882 0.173725 0.780324 Sn\n0.580029 0.955215 0.318615 Sn\n0.421254 0.041368 0.682153 Sn\n0.506192 0.153992 0.394297 Sn\n0.498610 0.601235 0.738018 S\n0.500863 0.397660 0.262957 S\n0.004971 0.989430 0.229852 S\n0.995067 0.011185 0.769410 S\n0.996199 0.731254 0.815217 S\n0.003578 0.268275 0.184610 S\n0.005178 0.797274 0.521478 S\n0.997596 0.200092 0.476602 S\n0.996713 0.796595 0.301718 S\n0.002977 0.203606 0.698274 S\n0.003558 0.835555 0.915288 S\n0.996481 0.163985 0.085214 S\n0.002563 0.636658 0.438434 S\n0.997472 0.363330 0.560120 S\n0.993838 0.972023 0.619434 S\n0.005466 0.030005 0.378798 S\n0.994181 0.761773 0.150619 S\n0.005961 0.238228 0.849482 S\n0.493129 0.636302 0.234965 S\n0.506921 0.363729 0.765322 S\n0.497846 0.961447 0.112645 S\n0.502521 0.039431 0.888406 S\n0.997343 0.526651 0.340536 S\n0.002353 0.472946 0.659152 S\n0.502658 0.624709 0.927820 S\n0.497396 0.375135 0.072521 S\n0.495956 0.848423 0.714955 S\n0.504004 0.154229 0.287962 S\n0.001070 0.701547 0.636305 S\n0.996730 0.297026 0.363359 S\n0.504536 0.835572 0.408742 S\n0.495688 0.166551 0.590693 S\n0.498929 0.575221 0.546143 S\n0.501115 0.424613 0.452927 S\n0.996707 0.503120 0.840277 S\n0.003038 0.496401 0.160277 S\n0.999984 0.588993 0.038423 S\n0.000224 0.411546 0.962077 S\n0.502523 0.800576 0.028996 S\n0.497700 0.200346 0.971904 S\n0.000158 0.999840 0.000444 S\n0.500119 0.992262 0.503617 S\n",
"nsites": 74,
"nelements": 3,
"elements": [
"In",
"Sn",
"S"
],
"chemical_system": "In-S-Sn",
"density": 4.91078963001736,
"density_atomic": 0.04318478560830507,
"volume": 1713.5664553529405,
"volume_molar": 13.945051886148192,
"formula_full": "In20 Sn12 S42",
"formula_reduced": "In10(Sn2S7)3",
"formula_anonymous": "A6B10C21",
"energy": -334.07625176,
"energy_per_atom": -4.514543942702702,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.95025176,
"band_gap": 0.6701999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0215404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.395000Z",
"spacegroup": 1
},
{
"id": "mp-16140",
"created_at": "2022-09-04T14:43:23.461275Z",
"structure_string": "Na12 Ti4 P32 O92\n1.0\n12.192526 0.000000 0.000000\n0.000000 12.192526 0.000000\n0.000000 0.000000 12.192526\nNa Ti P O\n12 4 32 92\ndirect\n0.375000 0.955667 0.794333 Na\n0.875000 0.544333 0.205667 Na\n0.044333 0.294333 0.125000 Na\n0.955667 0.794333 0.375000 Na\n0.205667 0.875000 0.544333 Na\n0.294333 0.125000 0.044333 Na\n0.455667 0.705667 0.625000 Na\n0.794333 0.375000 0.955667 Na\n0.705667 0.625000 0.455667 Na\n0.544333 0.205667 0.875000 Na\n0.625000 0.455667 0.705667 Na\n0.125000 0.044333 0.294333 Na\n0.875000 0.125000 0.625000 Ti\n0.125000 0.625000 0.875000 Ti\n0.625000 0.875000 0.125000 Ti\n0.375000 0.375000 0.375000 Ti\n0.068316 0.358039 0.854073 P\n0.895927 0.391961 0.681684 P\n0.358039 0.854073 0.068316 P\n0.858039 0.645927 0.931684 P\n0.641961 0.354073 0.431684 P\n0.645927 0.931684 0.858039 P\n0.431684 0.641961 0.354073 P\n0.931684 0.858039 0.645927 P\n0.854073 0.068316 0.358039 P\n0.604073 0.608039 0.181684 P\n0.354073 0.431684 0.641961 P\n0.145927 0.568316 0.141961 P\n0.818316 0.104073 0.891961 P\n0.395927 0.108039 0.318316 P\n0.104073 0.891961 0.818316 P\n0.681684 0.895927 0.391961 P\n0.318316 0.395927 0.108039 P\n0.891961 0.818316 0.104073 P\n0.391961 0.681684 0.895927 P\n0.141961 0.145927 0.568316 P\n0.181684 0.604073 0.608039 P\n0.108039 0.318316 0.395927 P\n0.608039 0.181684 0.604073 P\n0.017214 0.017214 0.017214 P\n0.267214 0.232786 0.767214 P\n0.767214 0.267214 0.232786 P\n0.232786 0.767214 0.267214 P\n0.482786 0.982786 0.517214 P\n0.517214 0.482786 0.982786 P\n0.982786 0.517214 0.482786 P\n0.732786 0.732786 0.732786 P\n0.568316 0.141961 0.145927 P\n0.662557 0.662557 0.662557 O\n0.912557 0.587443 0.412557 O\n0.587443 0.412557 0.912557 O\n0.412557 0.912557 0.587443 O\n0.162557 0.837443 0.337443 O\n0.837443 0.337443 0.162557 O\n0.337443 0.162557 0.837443 O\n0.087443 0.087443 0.087443 O\n0.436600 0.511331 0.683282 O\n0.936600 0.988669 0.316718 O\n0.511331 0.683282 0.436600 O\n0.488669 0.183282 0.063400 O\n0.683282 0.436600 0.511331 O\n0.816718 0.563400 0.011331 O\n0.186600 0.933282 0.738669 O\n0.686600 0.566718 0.261331 O\n0.813400 0.433282 0.761331 O\n0.566718 0.261331 0.686600 O\n0.761331 0.813400 0.433282 O\n0.261331 0.686600 0.566718 O\n0.933282 0.738669 0.186600 O\n0.738669 0.186600 0.933282 O\n0.433282 0.761331 0.813400 O\n0.066718 0.238669 0.313400 O\n0.238669 0.313400 0.066718 O\n0.316718 0.936600 0.988669 O\n0.183282 0.063400 0.488669 O\n0.011331 0.816718 0.563400 O\n0.988669 0.316718 0.936600 O\n0.063400 0.488669 0.183282 O\n0.563400 0.011331 0.816718 O\n0.313400 0.066718 0.238669 O\n0.625000 0.234322 0.484322 O\n0.765678 0.984322 0.875000 O\n0.741139 0.324581 0.345969 O\n0.484322 0.625000 0.234322 O\n0.234322 0.484322 0.625000 O\n0.515678 0.125000 0.265678 O\n0.984322 0.875000 0.765678 O\n0.734322 0.015678 0.375000 O\n0.265678 0.515678 0.125000 O\n0.875000 0.765678 0.984322 O\n0.375000 0.734322 0.015678 O\n0.125000 0.265678 0.515678 O\n0.324581 0.345969 0.741139 O\n0.824581 0.154031 0.258861 O\n0.345969 0.741139 0.324581 O\n0.654031 0.241139 0.175419 O\n0.041606 0.120378 0.635191 O\n0.291606 0.614809 0.870378 O\n0.791606 0.885191 0.129622 O\n0.385191 0.370378 0.208394 O\n0.614809 0.870378 0.291606 O\n0.129622 0.791606 0.885191 O\n0.370378 0.208394 0.385191 O\n0.635191 0.041606 0.120378 O\n0.120378 0.635191 0.041606 O\n0.379622 0.364809 0.541606 O\n0.135191 0.458394 0.879622 O\n0.879622 0.135191 0.458394 O\n0.864809 0.958394 0.620378 O\n0.364809 0.541606 0.379622 O\n0.620378 0.864809 0.958394 O\n0.541606 0.379622 0.364809 O\n0.958394 0.620378 0.864809 O\n0.458394 0.879622 0.135191 O\n0.870378 0.291606 0.614809 O\n0.629622 0.708394 0.114809 O\n0.885191 0.129622 0.791606 O\n0.114809 0.629622 0.708394 O\n0.208394 0.385191 0.370378 O\n0.708394 0.114809 0.629622 O\n0.425419 0.008861 0.404031 O\n0.675419 0.845969 0.758861 O\n0.175419 0.654031 0.241139 O\n0.154031 0.258861 0.824581 O\n0.845969 0.758861 0.675419 O\n0.241139 0.175419 0.654031 O\n0.258861 0.824581 0.154031 O\n0.404031 0.425419 0.008861 O\n0.008861 0.404031 0.425419 O\n0.491139 0.595969 0.925419 O\n0.904031 0.074581 0.991139 O\n0.991139 0.904031 0.074581 O\n0.095969 0.574581 0.508861 O\n0.595969 0.925419 0.491139 O\n0.508861 0.095969 0.574581 O\n0.925419 0.491139 0.595969 O\n0.574581 0.508861 0.095969 O\n0.074581 0.991139 0.904031 O\n0.758861 0.675419 0.845969 O\n0.015678 0.375000 0.734322 O\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Na",
"Ti",
"P",
"O"
],
"chemical_system": "Na-O-P-Ti",
"density": 2.6847410523129907,
"density_atomic": 0.07724083580746274,
"volume": 1812.5127536032394,
"volume_molar": 7.796576379638504,
"formula_full": "Na12 Ti4 P32 O92",
"formula_reduced": "Na3TiP8O23",
"formula_anonymous": "AB3C8D23",
"energy": -1048.79152845,
"energy_per_atom": -7.491368060357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -985.58752845,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.124029,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.470000Z",
"spacegroup": 213
},
{
"id": "mp-1213806",
"created_at": "2022-09-04T14:43:21.254369Z",
"structure_string": "Co2 I4 O20\n1.0\n0.000000 -6.322169 0.000000\n-7.570489 0.000000 1.207431\n-0.154564 0.000000 -8.142716\nCo I O\n2 4 20\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.307703 0.659026 0.961151 I\n0.692297 0.340974 0.038849 I\n0.807703 0.340974 0.538849 I\n0.192297 0.659026 0.461151 I\n0.584371 0.921171 0.683605 O\n0.415629 0.078829 0.316395 O\n0.084371 0.078829 0.816395 O\n0.915629 0.921171 0.183605 O\n0.880668 0.350852 0.758387 O\n0.119332 0.649148 0.241613 O\n0.380668 0.649148 0.741613 O\n0.619332 0.350852 0.258387 O\n0.911687 0.787245 0.918632 O\n0.088313 0.212755 0.081368 O\n0.411687 0.212755 0.581368 O\n0.588313 0.787245 0.418632 O\n0.219161 0.906611 0.517229 O\n0.780839 0.093389 0.482771 O\n0.719161 0.093389 0.982771 O\n0.280839 0.906611 0.017229 O\n0.932301 0.666544 0.560428 O\n0.067699 0.333456 0.439572 O\n0.432301 0.333456 0.939572 O\n0.567699 0.666544 0.060428 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Co",
"I",
"O"
],
"chemical_system": "Co-I-O",
"density": 4.016296361382707,
"density_atomic": 0.0665121836722407,
"volume": 390.9058245346901,
"volume_molar": 9.054191920199097,
"formula_full": "Co2 I4 O20",
"formula_reduced": "Co(IO5)2",
"formula_anonymous": "AB2C10",
"energy": -126.81381967,
"energy_per_atom": -4.877454602692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.79781967,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.046000Z",
"spacegroup": 14
}
]
}