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=10213",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=10211",
"results": [
{
"id": "mp-775489",
"created_at": "2022-09-04T14:44:09.307954Z",
"structure_string": "Cr1 P6 W3 O24\n1.0\n7.751767 -4.377851 0.000000\n7.751767 4.377851 0.000000\n5.279353 0.000000 7.168256\nCr P W O\n1 6 3 24\ndirect\n0.142727 0.142727 0.142727 Cr\n0.530503 0.965774 0.248999 P\n0.248999 0.530503 0.965774 P\n0.965774 0.248999 0.530503 P\n0.037082 0.756714 0.457554 P\n0.756714 0.457554 0.037082 P\n0.457554 0.037082 0.756714 P\n0.857691 0.857691 0.857691 W\n0.642839 0.642839 0.642839 W\n0.358109 0.358109 0.358109 W\n0.494834 0.868175 0.716351 O\n0.868175 0.716351 0.494834 O\n0.713354 0.937769 0.079742 O\n0.716351 0.494834 0.868175 O\n0.565800 0.787647 0.419519 O\n0.364381 0.989929 0.224058 O\n0.079742 0.713354 0.937769 O\n0.419519 0.565800 0.787647 O\n0.787647 0.419519 0.565800 O\n0.008081 0.778867 0.634202 O\n0.059140 0.922607 0.284653 O\n0.778867 0.634202 0.008081 O\n0.224058 0.364381 0.989929 O\n0.937769 0.079742 0.713354 O\n0.989929 0.224058 0.364381 O\n0.211669 0.578456 0.439881 O\n0.578456 0.439881 0.211669 O\n0.922607 0.284653 0.059140 O\n0.634202 0.008081 0.778867 O\n0.439881 0.211669 0.578456 O\n0.279833 0.509451 0.133606 O\n0.284653 0.059140 0.922607 O\n0.133606 0.279833 0.509451 O\n0.509451 0.133606 0.279833 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Cr",
"P",
"W",
"O"
],
"chemical_system": "Cr-O-P-W",
"density": 4.0046942646896735,
"density_atomic": 0.06988335196952715,
"volume": 486.5250312381382,
"volume_molar": 8.617418298174899,
"formula_full": "Cr1 P6 W3 O24",
"formula_reduced": "CrP6(WO8)3",
"formula_anonymous": "AB3C6D24",
"energy": -285.73299268,
"energy_per_atom": -8.403911549411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.93199268,
"band_gap": 1.7488,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.726000Z",
"spacegroup": 146
},
{
"id": "mp-560387",
"created_at": "2022-09-04T14:44:12.196221Z",
"structure_string": "Cs2 Al2 P2 O9\n1.0\n4.988099 0.000000 0.000000\n-2.302669 6.842675 0.000000\n-2.403500 -1.833522 7.665873\nCs Al P O\n2 2 2 9\ndirect\n0.771731 0.204520 0.350510 Cs\n0.228269 0.795480 0.649490 Cs\n0.148102 0.234900 0.967173 Al\n0.851898 0.765100 0.032827 Al\n0.611310 0.350117 0.774385 P\n0.388690 0.649883 0.225615 P\n0.097401 0.700228 0.199933 O\n0.599823 0.732314 0.411854 O\n0.470430 0.257126 0.907383 O\n0.718866 0.584726 0.831213 O\n0.902599 0.299772 0.800067 O\n0.281134 0.415274 0.168787 O\n0.400177 0.267686 0.588146 O\n0.000000 0.000000 0.000000 O\n0.529570 0.742874 0.092617 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Cs",
"Al",
"P",
"O"
],
"chemical_system": "Al-Cs-O-P",
"density": 3.3363974556973295,
"density_atomic": 0.05732824691510632,
"volume": 261.65111977368724,
"volume_molar": 10.504665821925093,
"formula_full": "Cs2 Al2 P2 O9",
"formula_reduced": "Cs2Al2P2O9",
"formula_anonymous": "A2B2C2D9",
"energy": -109.54407852,
"energy_per_atom": -7.302938568,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.36107852,
"band_gap": 4.899699999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016258,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.497000Z",
"spacegroup": 2
},
{
"id": "mp-1022611",
"created_at": "2022-09-04T14:44:08.262915Z",
"structure_string": "Mg12 Zn2 Sn2\n1.0\n5.066990 0.000000 0.000000\n0.000000 6.276454 0.000000\n0.000000 0.000000 11.130103\nMg Zn Sn\n12 2 2\ndirect\n0.000000 0.247327 0.081960 Mg\n0.000000 0.752673 0.081960 Mg\n0.000000 0.000000 0.331167 Mg\n0.500000 0.743401 0.410743 Mg\n0.500000 0.256599 0.410743 Mg\n0.500000 0.000000 0.166021 Mg\n0.000000 0.747327 0.581960 Mg\n0.000000 0.252673 0.581960 Mg\n0.000000 0.500000 0.831167 Mg\n0.500000 0.243401 0.910743 Mg\n0.500000 0.756599 0.910743 Mg\n0.500000 0.500000 0.666021 Mg\n0.000000 0.500000 0.354082 Zn\n0.000000 0.000000 0.854082 Zn\n0.500000 0.500000 0.163323 Sn\n0.500000 0.000000 0.663323 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Sn"
],
"chemical_system": "Mg-Sn-Zn",
"density": 3.095724674712635,
"density_atomic": 0.045201869990252525,
"volume": 353.9676567241641,
"volume_molar": 13.32276908300173,
"formula_full": "Mg12 Zn2 Sn2",
"formula_reduced": "Mg6ZnSn",
"formula_anonymous": "ABC6",
"energy": -30.31896495,
"energy_per_atom": -1.894935309375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.31896495,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.596000Z",
"spacegroup": 38
},
{
"id": "mp-1096809",
"created_at": "2022-09-04T14:44:08.263565Z",
"structure_string": "Al8 Zn4 S16\n1.0\n5.910544 0.000000 0.000000\n0.000000 7.221810 0.000000\n0.000000 0.000000 12.474986\nAl Zn S\n8 4 16\ndirect\n0.589489 0.750000 0.085331 Al\n0.910511 0.750000 0.585331 Al\n0.410511 0.250000 0.914669 Al\n0.089489 0.250000 0.414669 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.003717 0.750000 0.266149 Zn\n0.496283 0.750000 0.766149 Zn\n0.996283 0.250000 0.733851 Zn\n0.503717 0.250000 0.233851 Zn\n0.208868 0.750000 0.086059 S\n0.291132 0.750000 0.586059 S\n0.791132 0.250000 0.913941 S\n0.708868 0.250000 0.413941 S\n0.731874 0.750000 0.424148 S\n0.768126 0.750000 0.924148 S\n0.268126 0.250000 0.575852 S\n0.231874 0.250000 0.075852 S\n0.759904 0.503203 0.159981 S\n0.740096 0.996797 0.659981 S\n0.240096 0.003203 0.840019 S\n0.259904 0.496797 0.340019 S\n0.240096 0.496797 0.840019 S\n0.259904 0.003203 0.340019 S\n0.759904 0.996797 0.159981 S\n0.740096 0.503203 0.659981 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"Zn",
"S"
],
"chemical_system": "Al-S-Zn",
"density": 3.0888897639451467,
"density_atomic": 0.05258288997593744,
"volume": 532.4926038263233,
"volume_molar": 11.452662192503691,
"formula_full": "Al8 Zn4 S16",
"formula_reduced": "Al2ZnS4",
"formula_anonymous": "AB2C4",
"energy": -135.04599193,
"energy_per_atom": -4.823071140357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.99799192999998,
"band_gap": 2.6294,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032135,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.162000Z",
"spacegroup": 62
},
{
"id": "mp-1223479",
"created_at": "2022-09-04T14:44:08.286632Z",
"structure_string": "Li24 I10 N5\n1.0\n0.000000 0.000000 -9.407812\n9.407812 0.000000 0.000000\n4.703906 -9.475227 -4.703906\nLi I N\n24 10 5\ndirect\n0.646676 0.929588 0.042562 Li\n0.980703 0.708829 0.513309 Li\n0.244013 0.541171 0.986691 Li\n0.439238 0.320412 0.457438 Li\n0.577209 0.077209 0.807534 Li\n0.951269 0.759841 0.288890 Li\n0.115258 0.615258 0.807534 Li\n0.259841 0.451269 0.288890 Li\n0.429588 0.146676 0.042562 Li\n0.820412 0.939238 0.457438 Li\n0.041171 0.744013 0.986691 Li\n0.208829 0.480703 0.513309 Li\n0.269297 0.972138 0.986691 Li\n0.603324 0.722150 0.457438 Li\n0.810762 0.527850 0.042562 Li\n0.005987 0.277862 0.513309 Li\n0.298731 0.798731 0.211110 Li\n0.672791 0.634742 0.692466 Li\n0.990159 0.490159 0.211110 Li\n0.134742 0.172791 0.692466 Li\n0.472138 0.769297 0.986691 Li\n0.777862 0.505987 0.513309 Li\n0.027850 0.310762 0.042562 Li\n0.222150 0.103324 0.457438 Li\n0.625000 0.625000 0.250000 I\n0.885455 0.385455 0.729090 I\n0.125000 0.125000 0.250000 I\n0.364545 0.864545 0.770910 I\n0.375000 0.375000 0.750000 I\n0.875000 0.875000 0.750000 I\n0.959803 0.022311 0.017886 I\n0.290197 0.790197 0.482114 I\n0.522311 0.459803 0.017886 I\n0.727689 0.227689 0.482114 I\n0.459500 0.959500 0.014421 N\n0.790500 0.723921 0.485579 N\n0.026079 0.526079 0.014421 N\n0.223921 0.290500 0.485579 N\n0.125000 0.625000 0.250000 N\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Li",
"I",
"N"
],
"chemical_system": "I-Li-N",
"density": 2.981328017151485,
"density_atomic": 0.046504793844972366,
"volume": 838.6232208664288,
"volume_molar": 12.949505335031292,
"formula_full": "Li24 I10 N5",
"formula_reduced": "Li24(I2N)5",
"formula_anonymous": "A5B10C24",
"energy": -136.63791178,
"energy_per_atom": -3.503536199487179,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.04291178,
"band_gap": 0.6148,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9976897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.962000Z",
"spacegroup": 121
},
{
"id": "mp-22092",
"created_at": "2022-09-04T14:44:08.287628Z",
"structure_string": "V4 S4 O20\n1.0\n6.394990 0.000000 0.000000\n0.000000 7.259391 0.000000\n0.000000 0.000000 7.405517\nV S O\n4 4 20\ndirect\n0.250000 0.655472 0.733661 V\n0.750000 0.344528 0.266339 V\n0.750000 0.844528 0.233661 V\n0.250000 0.155472 0.766339 V\n0.750000 0.626542 0.624742 S\n0.250000 0.373458 0.375258 S\n0.250000 0.873458 0.124742 S\n0.750000 0.126542 0.875258 S\n0.750000 0.790825 0.505636 O\n0.250000 0.209175 0.494364 O\n0.250000 0.709175 0.005636 O\n0.750000 0.290825 0.994364 O\n0.750000 0.452625 0.517592 O\n0.250000 0.547375 0.482408 O\n0.250000 0.047375 0.017592 O\n0.750000 0.952625 0.982408 O\n0.933819 0.128443 0.753584 O\n0.433819 0.871557 0.246416 O\n0.066181 0.371557 0.253584 O\n0.566181 0.628443 0.746416 O\n0.066181 0.871557 0.246416 O\n0.566181 0.128443 0.753584 O\n0.250000 0.881449 0.684337 O\n0.433819 0.371557 0.253584 O\n0.250000 0.381449 0.815663 O\n0.750000 0.618551 0.184337 O\n0.750000 0.118551 0.315663 O\n0.933819 0.628443 0.746416 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"V",
"S",
"O"
],
"chemical_system": "O-S-V",
"density": 3.1492749361888057,
"density_atomic": 0.08144465532921763,
"volume": 343.79174283220544,
"volume_molar": 7.3941509552187945,
"formula_full": "V4 S4 O20",
"formula_reduced": "VSO5",
"formula_anonymous": "ABC5",
"energy": -210.59265845,
"energy_per_atom": -7.521166373214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.05265845,
"band_gap": 1.2283,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9994795,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.544000Z",
"spacegroup": 62
},
{
"id": "mp-540934",
"created_at": "2022-09-04T14:44:08.289334Z",
"structure_string": "Co1 Hg1 C4 S4 N4\n1.0\n-5.599492 5.599492 2.372802\n5.599492 -5.599492 2.372802\n5.599492 5.599492 -2.372802\nCo Hg C S N\n1 1 4 4 4\ndirect\n0.750000 0.250000 0.500000 Co\n0.000000 0.000000 0.000000 Hg\n0.176725 0.381155 0.355093 C\n0.026062 0.821632 0.644907 C\n0.618845 0.973938 0.795569 C\n0.178368 0.823275 0.204431 C\n0.553276 0.834476 0.954514 S\n0.165524 0.120038 0.718800 S\n0.879962 0.598762 0.045486 S\n0.401238 0.446724 0.281200 S\n0.660312 0.072860 0.681110 N\n0.927140 0.608249 0.587451 N\n0.391751 0.979202 0.318890 N\n0.020798 0.339688 0.412549 N\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Co",
"Hg",
"C",
"S",
"N"
],
"chemical_system": "C-Co-Hg-N-S",
"density": 2.744514268805581,
"density_atomic": 0.04704454663188872,
"volume": 297.5902841523023,
"volume_molar": 12.800932714096868,
"formula_full": "Co1 Hg1 C4 S4 N4",
"formula_reduced": "CoHgC4(SN)4",
"formula_anonymous": "ABC4D4E4",
"energy": -94.64048953,
"energy_per_atom": -6.760034966428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.18448953,
"band_gap": 0.7991999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0005429,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.472000Z",
"spacegroup": 82
},
{
"id": "mp-1184164",
"created_at": "2022-09-04T14:44:08.292241Z",
"structure_string": "Er1 Ga1 O3\n1.0\n3.818299 0.000000 0.000000\n0.000000 3.818299 0.000000\n0.000000 0.000000 3.818299\nEr Ga O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Er",
"Ga",
"O"
],
"chemical_system": "Er-Ga-O",
"density": 8.500686171255348,
"density_atomic": 0.08981734291992242,
"volume": 55.66853613625379,
"volume_molar": 6.704875210313337,
"formula_full": "Er1 Ga1 O3",
"formula_reduced": "ErGaO3",
"formula_anonymous": "ABC3",
"energy": -36.51778144,
"energy_per_atom": -7.303556288,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.45678144,
"band_gap": 2.9153,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.764000Z",
"spacegroup": 221
},
{
"id": "mp-1183669",
"created_at": "2022-09-04T14:44:08.295052Z",
"structure_string": "Cd1 In1\n1.0\n1.658750 -2.873040 0.000000\n1.658750 2.873040 0.000000\n0.000000 0.000000 5.460557\nCd In\n1 1\ndirect\n0.000000 0.000000 0.500000 Cd\n0.666667 0.333333 0.000000 In\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cd",
"In"
],
"chemical_system": "Cd-In",
"density": 7.249754593023246,
"density_atomic": 0.03842735095408609,
"volume": 52.046262631781396,
"volume_molar": 15.67149598002578,
"formula_full": "Cd1 In1",
"formula_reduced": "CdIn",
"formula_anonymous": "AB",
"energy": -3.59595636,
"energy_per_atom": -1.79797818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.59595636,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.315000Z",
"spacegroup": 187
},
{
"id": "mp-1177570",
"created_at": "2022-09-04T14:44:08.302604Z",
"structure_string": "Li12 V8 P12 O48\n1.0\n4.426370 8.034617 0.000000\n-4.426370 8.034617 0.000000\n0.000000 7.994238 14.524190\nLi V P O\n12 8 12 48\ndirect\n0.471372 0.759284 0.850434 Li\n0.086982 0.247033 0.444773 Li\n0.631562 0.368438 0.750000 Li\n0.752967 0.913018 0.055227 Li\n0.240716 0.528628 0.649566 Li\n0.000000 0.500000 0.000000 Li\n0.759284 0.471372 0.350434 Li\n0.247033 0.086982 0.944773 Li\n0.368438 0.631562 0.250000 Li\n0.913018 0.752967 0.555227 Li\n0.528628 0.240716 0.149566 Li\n0.500000 0.000000 0.500000 Li\n0.209278 0.709801 0.032694 V\n0.844428 0.804014 0.336963 V\n0.195986 0.155572 0.163037 V\n0.290199 0.790722 0.467306 V\n0.709801 0.209278 0.532694 V\n0.804014 0.844428 0.836963 V\n0.155572 0.195986 0.663037 V\n0.790722 0.290199 0.967306 V\n0.027767 0.962199 0.873377 P\n0.026017 0.562052 0.189458 P\n0.657734 0.597356 0.529419 P\n0.402644 0.342266 0.970581 P\n0.437948 0.973983 0.310542 P\n0.037801 0.972233 0.626623 P\n0.962199 0.027767 0.373377 P\n0.562052 0.026017 0.689458 P\n0.597356 0.657734 0.029419 P\n0.342266 0.402644 0.470581 P\n0.973983 0.437948 0.810542 P\n0.972233 0.037801 0.126623 P\n0.599766 0.914116 0.786431 O\n0.716471 0.946618 0.608882 O\n0.810734 0.999189 0.373548 O\n0.133920 0.945467 0.052231 O\n0.463767 0.691543 0.981648 O\n0.979785 0.891076 0.217025 O\n0.207030 0.874072 0.898341 O\n0.219430 0.547210 0.161381 O\n0.802306 0.673255 0.470507 O\n0.610049 0.972068 0.304623 O\n0.665994 0.516050 0.628998 O\n0.914116 0.599766 0.286431 O\n0.236379 0.523522 0.984811 O\n0.946618 0.716471 0.108882 O\n0.476478 0.763621 0.515189 O\n0.999189 0.810734 0.873548 O\n0.483950 0.334006 0.871002 O\n0.945467 0.133920 0.552231 O\n0.027932 0.389951 0.195377 O\n0.691543 0.463767 0.481648 O\n0.891076 0.979785 0.717025 O\n0.326745 0.197694 0.029493 O\n0.125928 0.792970 0.601659 O\n0.452790 0.780570 0.338619 O\n0.547210 0.219430 0.661381 O\n0.874072 0.207030 0.398341 O\n0.673255 0.802306 0.970507 O\n0.108924 0.020215 0.282975 O\n0.308457 0.536233 0.518352 O\n0.972068 0.610049 0.804623 O\n0.054533 0.866080 0.447769 O\n0.516050 0.665994 0.128998 O\n0.000811 0.189266 0.126452 O\n0.523522 0.236379 0.484811 O\n0.053382 0.283529 0.891118 O\n0.763621 0.476478 0.015189 O\n0.085884 0.400234 0.713569 O\n0.334006 0.483950 0.371002 O\n0.389951 0.027932 0.695377 O\n0.197694 0.326745 0.529493 O\n0.780570 0.452790 0.838619 O\n0.792970 0.125928 0.101659 O\n0.020215 0.108924 0.782975 O\n0.536233 0.308457 0.018352 O\n0.866080 0.054533 0.947769 O\n0.189266 0.000811 0.626452 O\n0.283529 0.053382 0.391118 O\n0.400234 0.085884 0.213569 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.620775708891788,
"density_atomic": 0.07743818701215469,
"volume": 1033.0820372569312,
"volume_molar": 7.776706806236005,
"formula_full": "Li12 V8 P12 O48",
"formula_reduced": "Li3V2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -608.79632037,
"energy_per_atom": -7.609954004625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -562.22032037,
"band_gap": 2.084,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9998365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.496000Z",
"spacegroup": 15
},
{
"id": "mp-1039032",
"created_at": "2022-09-04T14:44:08.307232Z",
"structure_string": "Ca1 Zn3\n1.0\n0.000000 3.356146 3.356146\n3.356146 0.000000 3.356146\n3.356146 3.356146 0.000000\nCa Zn\n1 3\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ca",
"Zn"
],
"chemical_system": "Ca-Zn",
"density": 5.190025321299071,
"density_atomic": 0.05290630844650484,
"volume": 75.6053506179612,
"volume_molar": 11.382651590762883,
"formula_full": "Ca1 Zn3",
"formula_reduced": "CaZn3",
"formula_anonymous": "AB3",
"energy": -6.41655047,
"energy_per_atom": -1.6041376175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.41655047,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.799000Z",
"spacegroup": 225
},
{
"id": "mp-15336",
"created_at": "2022-09-04T14:44:08.323182Z",
"structure_string": "Sc8 Cu8 O20\n1.0\n3.248797 0.000000 0.000000\n0.000000 10.554641 0.000000\n0.000000 0.000000 12.125754\nSc Cu O\n8 8 20\ndirect\n0.780129 0.789430 0.000633 Sc\n0.219871 0.210570 0.500633 Sc\n0.719871 0.289430 0.000633 Sc\n0.280129 0.710570 0.500633 Sc\n0.779185 0.960425 0.330398 Sc\n0.220815 0.039575 0.830398 Sc\n0.720815 0.460425 0.330398 Sc\n0.279185 0.539575 0.830398 Sc\n0.341683 0.009644 0.109459 Cu\n0.658317 0.990356 0.609459 Cu\n0.158317 0.509644 0.109459 Cu\n0.841683 0.490356 0.609459 Cu\n0.349955 0.739667 0.221278 Cu\n0.650045 0.260333 0.721278 Cu\n0.150045 0.239667 0.221278 Cu\n0.849955 0.760333 0.721278 Cu\n0.271297 0.919043 0.966540 O\n0.728703 0.080957 0.466540 O\n0.228703 0.419043 0.966540 O\n0.771297 0.580957 0.466540 O\n0.720088 0.932771 0.765099 O\n0.279912 0.067229 0.265099 O\n0.779912 0.432771 0.765099 O\n0.220088 0.567229 0.265099 O\n0.204058 0.624621 0.665309 O\n0.795942 0.375379 0.165309 O\n0.295942 0.124621 0.665309 O\n0.704058 0.875379 0.165309 O\n0.785506 0.817740 0.565241 O\n0.214494 0.182260 0.065241 O\n0.714494 0.317740 0.565241 O\n0.285506 0.682260 0.065241 O\n0.282105 0.830767 0.364043 O\n0.717895 0.169233 0.864043 O\n0.217895 0.330767 0.364043 O\n0.782105 0.669233 0.864043 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sc",
"Cu",
"O"
],
"chemical_system": "Cu-O-Sc",
"density": 4.744516357315888,
"density_atomic": 0.08658201842758992,
"volume": 415.7907225286904,
"volume_molar": 6.955417382694103,
"formula_full": "Sc8 Cu8 O20",
"formula_reduced": "Sc2Cu2O5",
"formula_anonymous": "A2B2C5",
"energy": -274.66188446,
"energy_per_atom": -7.629496790555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.92188446,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.002372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.724000Z",
"spacegroup": 33
}
]
}