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=created_at&page=10267",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=10265",
"results": [
{
"id": "mp-6909",
"created_at": "2022-09-04T14:47:01.455386Z",
"structure_string": "Ba2 Pr2 O6\n1.0\n-3.214575 3.231548 4.569027\n3.214575 -3.231548 4.569027\n3.214575 3.231548 -4.569027\nBa Pr O\n2 2 6\ndirect\n0.230772 0.250000 0.980772 Ba\n0.769228 0.750000 0.019228 Ba\n0.500000 0.000000 0.500000 Pr\n0.000000 0.500000 0.500000 Pr\n0.810694 0.810694 0.500000 O\n0.189306 0.689306 0.000000 O\n0.189306 0.189306 0.500000 O\n0.810694 0.310694 0.000000 O\n0.351190 0.750000 0.601190 O\n0.648810 0.250000 0.398810 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Pr",
"O"
],
"chemical_system": "Ba-O-Pr",
"density": 5.706750605022721,
"density_atomic": 0.05267227907541874,
"volume": 189.85318606930812,
"volume_molar": 11.433226102438447,
"formula_full": "Ba2 Pr2 O6",
"formula_reduced": "BaPrO3",
"formula_anonymous": "ABC3",
"energy": -72.81422177,
"energy_per_atom": -7.2814221770000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.69222177,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0037388,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.279000Z",
"spacegroup": 74
},
{
"id": "mp-1019534",
"created_at": "2022-09-04T14:47:01.457740Z",
"structure_string": "Ba4 Al16 O28\n1.0\n5.631273 0.000000 0.000000\n0.000000 9.281500 0.000000\n0.000000 0.000000 12.948006\nBa Al O\n4 16 28\ndirect\n0.874468 0.549077 0.750000 Ba\n0.625532 0.049077 0.250000 Ba\n0.374468 0.950923 0.750000 Ba\n0.125532 0.450923 0.250000 Ba\n0.321526 0.663867 0.574375 Al\n0.321526 0.663867 0.925625 Al\n0.178474 0.163867 0.425625 Al\n0.178474 0.163867 0.074375 Al\n0.821526 0.836133 0.574375 Al\n0.821526 0.836133 0.925625 Al\n0.678474 0.336133 0.425625 Al\n0.678474 0.336133 0.074375 Al\n0.129359 0.816030 0.373045 Al\n0.129359 0.816030 0.126955 Al\n0.370641 0.316030 0.626955 Al\n0.370641 0.316030 0.873045 Al\n0.629359 0.683970 0.373045 Al\n0.629359 0.683970 0.126955 Al\n0.870641 0.183970 0.626955 Al\n0.870641 0.183970 0.873045 Al\n0.837026 0.808697 0.435704 O\n0.837026 0.808697 0.064296 O\n0.662974 0.308697 0.564296 O\n0.662974 0.308697 0.935704 O\n0.337026 0.691303 0.435704 O\n0.337026 0.691303 0.064296 O\n0.162974 0.191303 0.564296 O\n0.162974 0.191303 0.935704 O\n0.259015 0.489300 0.615581 O\n0.259015 0.489300 0.884419 O\n0.240985 0.989300 0.384419 O\n0.240985 0.989300 0.115581 O\n0.093356 0.773900 0.623704 O\n0.093356 0.773900 0.876296 O\n0.406644 0.273900 0.376296 O\n0.406644 0.273900 0.123704 O\n0.593356 0.726100 0.623704 O\n0.593356 0.726100 0.876296 O\n0.906644 0.226100 0.376296 O\n0.906644 0.226100 0.123704 O\n0.740985 0.510700 0.384419 O\n0.740985 0.510700 0.115581 O\n0.759015 0.010700 0.615581 O\n0.759015 0.010700 0.884419 O\n0.561161 0.751446 0.250000 O\n0.938839 0.251446 0.750000 O\n0.061161 0.748554 0.250000 O\n0.438839 0.248554 0.750000 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ba",
"Al",
"O"
],
"chemical_system": "Al-Ba-O",
"density": 3.506326968511322,
"density_atomic": 0.07092732718354357,
"volume": 676.749031805288,
"volume_molar": 8.490579018177419,
"formula_full": "Ba4 Al16 O28",
"formula_reduced": "BaAl4O7",
"formula_anonymous": "AB4C7",
"energy": -371.61199977,
"energy_per_atom": -7.741916661875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.37599977,
"band_gap": 4.2707,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0046549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.199000Z",
"spacegroup": 62
},
{
"id": "mp-685373",
"created_at": "2022-09-04T14:47:01.459761Z",
"structure_string": "Bi28 Mo2 O48\n1.0\n-10.547981 0.000000 0.000000\n3.259705 10.045684 0.000000\n-0.027601 -0.100244 -12.387679\nBi Mo O\n28 2 48\ndirect\n0.370883 0.036658 0.095567 Bi\n0.118566 0.117581 0.319222 Bi\n0.742620 0.076973 0.202463 Bi\n0.467193 0.128704 0.412409 Bi\n0.174545 0.176420 0.619796 Bi\n0.841185 0.158015 0.500043 Bi\n0.573184 0.243597 0.702375 Bi\n0.318854 0.318712 0.879207 Bi\n0.872850 0.533560 0.589834 Bi\n0.617218 0.616362 0.832950 Bi\n0.923825 0.258975 0.796742 Bi\n0.660466 0.340052 0.000152 Bi\n0.382782 0.383638 0.167050 Bi\n0.245162 0.573258 0.701484 Bi\n0.965076 0.632060 0.907428 Bi\n0.681146 0.681288 0.120793 Bi\n0.034924 0.367940 0.092572 Bi\n0.754838 0.426742 0.298516 Bi\n0.339534 0.659948 0.999848 Bi\n0.076175 0.741025 0.203258 Bi\n0.825455 0.823580 0.380204 Bi\n0.127150 0.466440 0.410166 Bi\n0.426816 0.756403 0.297625 Bi\n0.158815 0.841985 0.499957 Bi\n0.881434 0.882419 0.680778 Bi\n0.532807 0.871296 0.587591 Bi\n0.257380 0.923027 0.797537 Bi\n0.629117 0.963342 0.904433 Bi\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.365796 0.135052 0.252971 O\n0.237724 0.073065 0.477366 O\n0.668681 0.166328 0.333676 O\n0.894173 0.056987 0.342144 O\n0.581159 0.084675 0.580416 O\n0.116954 0.130545 0.913416 O\n0.392013 0.392785 0.607356 O\n0.610239 0.386505 0.497658 O\n0.365415 0.132397 0.755027 O\n0.914518 0.423065 0.420184 O\n0.095526 0.080113 0.124454 O\n0.074381 0.240714 0.477212 O\n0.943221 0.106841 0.655588 O\n0.665737 0.166690 0.832373 O\n0.832934 0.330913 0.665947 O\n0.556933 0.392821 0.848588 O\n0.423292 0.263602 0.026688 O\n0.583525 0.088905 0.083716 O\n0.871854 0.641254 0.749906 O\n0.132961 0.366187 0.751646 O\n0.911506 0.420097 0.915503 O\n0.736200 0.576032 0.973707 O\n0.607126 0.443216 0.153048 O\n0.167738 0.667600 0.832721 O\n0.832262 0.332400 0.167279 O\n0.904474 0.919887 0.875546 O\n0.392874 0.556784 0.846952 O\n0.263800 0.423968 0.026293 O\n0.088494 0.579903 0.084497 O\n0.607987 0.607215 0.392644 O\n0.883046 0.869455 0.086584 O\n0.867039 0.633813 0.248354 O\n0.128146 0.358746 0.250094 O\n0.416475 0.911095 0.916284 O\n0.576708 0.736398 0.973312 O\n0.443067 0.607179 0.151412 O\n0.167066 0.669087 0.334053 O\n0.334263 0.833310 0.167627 O\n0.056779 0.893159 0.344412 O\n0.925619 0.759286 0.522788 O\n0.085482 0.576935 0.579816 O\n0.634585 0.867603 0.244973 O\n0.389761 0.613495 0.502342 O\n0.418841 0.915325 0.419584 O\n0.105827 0.943013 0.657856 O\n0.331319 0.833672 0.666324 O\n0.762276 0.926935 0.522634 O\n0.634204 0.864948 0.747029 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"Bi",
"Mo",
"O"
],
"chemical_system": "Bi-Mo-O",
"density": 8.61668992285887,
"density_atomic": 0.05942316891194905,
"volume": 1312.6193272455291,
"volume_molar": 10.13433122175523,
"formula_full": "Bi28 Mo2 O48",
"formula_reduced": "Bi14MoO24",
"formula_anonymous": "AB14C24",
"energy": -492.87184417,
"energy_per_atom": -6.318869797051282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -453.49184417,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9149853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.792000Z",
"spacegroup": 2
},
{
"id": "mp-753404",
"created_at": "2022-09-04T14:47:01.460276Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n5.390009 0.000001 -0.000001\n0.000001 7.093214 -0.000004\n-0.000001 -0.000003 5.550617\nLi Mn O F\n4 4 4 8\ndirect\n0.039892 0.250000 0.051555 Li\n0.460110 0.750000 0.551556 Li\n0.539892 0.250000 0.448445 Li\n0.960110 0.750000 0.948445 Li\n0.000003 0.000002 0.500006 Mn\n0.999995 0.500010 0.499995 Mn\n0.499993 0.999987 0.000017 Mn\n0.499990 0.500000 0.999983 Mn\n0.068129 0.750000 0.601098 O\n0.431873 0.250000 0.101099 O\n0.568130 0.750000 0.898901 O\n0.931873 0.250000 0.398901 O\n0.174170 0.562254 0.146173 F\n0.174170 0.937747 0.146173 F\n0.325833 0.062253 0.646173 F\n0.325832 0.437746 0.646173 F\n0.674170 0.937746 0.353827 F\n0.674170 0.562253 0.353826 F\n0.825832 0.062253 0.853826 F\n0.825832 0.437747 0.853827 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.6268196811627122,
"density_atomic": 0.09424453614884686,
"volume": 212.2138939536254,
"volume_molar": 6.389909703082226,
"formula_full": "Li4 Mn4 O4 F8",
"formula_reduced": "LiMnOF2",
"formula_anonymous": "ABCD2",
"energy": -131.40330172,
"energy_per_atom": -6.570165086,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.28730172,
"band_gap": 1.1110000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.999405,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.134000Z",
"spacegroup": 62
},
{
"id": "mp-639892",
"created_at": "2022-09-04T14:47:01.460886Z",
"structure_string": "Gd1 Mn12\n1.0\n-4.157989 4.157989 2.312551\n4.157989 -4.157989 2.312551\n4.157989 4.157989 -2.312551\nGd Mn\n1 12\ndirect\n0.000000 0.000000 0.000000 Gd\n0.000000 0.361311 0.361311 Mn\n0.500000 0.726989 0.226989 Mn\n0.726989 0.500000 0.226989 Mn\n0.273011 0.500000 0.773011 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.273011 0.773011 Mn\n0.638689 0.000000 0.638689 Mn\n0.000000 0.638689 0.638689 Mn\n0.500000 0.500000 0.500000 Mn\n0.361311 0.000000 0.361311 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Gd",
"Mn"
],
"chemical_system": "Gd-Mn",
"density": 8.477948662637063,
"density_atomic": 0.08128779995580579,
"volume": 159.92559777811414,
"volume_molar": 7.408418930361127,
"formula_full": "Gd1 Mn12",
"formula_reduced": "GdMn12",
"formula_anonymous": "AB12",
"energy": -123.7416349,
"energy_per_atom": -9.5185873,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.7416349,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.2685246,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.509000Z",
"spacegroup": 139
},
{
"id": "mp-21609",
"created_at": "2022-09-04T14:47:01.463417Z",
"structure_string": "Sr12 Cu12 N12\n1.0\n5.397571 0.000000 0.000000\n0.000000 9.075317 0.000000\n0.000000 0.000000 13.267148\nSr Cu N\n12 12 12\ndirect\n0.002521 0.021611 0.250000 Sr\n0.502521 0.478389 0.750000 Sr\n0.497479 0.521611 0.250000 Sr\n0.997479 0.978389 0.750000 Sr\n0.015495 0.339578 0.086286 Sr\n0.515495 0.160422 0.913714 Sr\n0.984505 0.660422 0.913714 Sr\n0.484505 0.839578 0.413714 Sr\n0.984505 0.660422 0.586286 Sr\n0.015495 0.339578 0.413714 Sr\n0.515495 0.160422 0.586286 Sr\n0.484505 0.839578 0.086286 Sr\n0.513667 0.178629 0.156294 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.013667 0.321371 0.843706 Cu\n0.986333 0.678629 0.156294 Cu\n0.486333 0.821371 0.656294 Cu\n0.486333 0.821371 0.843706 Cu\n0.513667 0.178629 0.343706 Cu\n0.013667 0.321371 0.656294 Cu\n0.986333 0.678629 0.343706 Cu\n0.740208 0.587330 0.419446 N\n0.715398 0.741473 0.750000 N\n0.215398 0.758527 0.250000 N\n0.784602 0.241473 0.750000 N\n0.284602 0.258527 0.250000 N\n0.759792 0.087330 0.419446 N\n0.259792 0.412670 0.580554 N\n0.740208 0.587330 0.080554 N\n0.240208 0.912670 0.919446 N\n0.240208 0.912670 0.580554 N\n0.259792 0.412670 0.919446 N\n0.759792 0.087330 0.080554 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sr",
"Cu",
"N"
],
"chemical_system": "Cu-N-Sr",
"density": 5.06443346711232,
"density_atomic": 0.055394259255576,
"volume": 649.8868381632205,
"volume_molar": 10.871416715250707,
"formula_full": "Sr12 Cu12 N12",
"formula_reduced": "SrCuN",
"formula_anonymous": "ABC",
"energy": -189.53447668,
"energy_per_atom": -5.264846574444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.20247668,
"band_gap": 0.2644999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.6e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.236000Z",
"spacegroup": 62
},
{
"id": "mp-1180387",
"created_at": "2022-09-04T14:47:01.464595Z",
"structure_string": "Mg1 Mn2 Br6 O12\n1.0\n5.378153 7.271228 0.000000\n-5.378153 7.271228 0.000000\n0.000000 1.034747 7.305090\nMg Mn Br O\n1 2 6 12\ndirect\n0.000000 0.000000 0.500000 Mg\n0.358865 0.358865 0.797462 Mn\n0.641135 0.641135 0.202538 Mn\n0.916448 0.258411 0.731424 Br\n0.258411 0.916448 0.731424 Br\n0.083552 0.741589 0.268576 Br\n0.741589 0.083552 0.268576 Br\n0.326695 0.326695 0.506448 Br\n0.673305 0.673305 0.493552 Br\n0.295015 0.539478 0.825192 O\n0.539478 0.295015 0.825192 O\n0.704985 0.460522 0.174808 O\n0.460522 0.704985 0.174808 O\n0.262005 0.262005 0.929470 O\n0.737995 0.737995 0.070530 O\n0.955508 0.246138 0.496799 O\n0.246138 0.955508 0.496799 O\n0.044492 0.753862 0.503201 O\n0.753862 0.044492 0.503201 O\n0.968991 0.968991 0.211950 O\n0.031009 0.031009 0.788050 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Br",
"O"
],
"chemical_system": "Br-Mg-Mn-O",
"density": 2.3413747748778317,
"density_atomic": 0.036755540396599895,
"volume": 571.342436362128,
"volume_molar": 16.384307494924176,
"formula_full": "Mg1 Mn2 Br6 O12",
"formula_reduced": "MgMn2(BrO2)6",
"formula_anonymous": "AB2C6D12",
"energy": -100.10388126,
"energy_per_atom": -4.766851488571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.52388126,
"band_gap": 0.0648999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0003051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.033000Z",
"spacegroup": 12
},
{
"id": "mp-1030456",
"created_at": "2022-09-04T14:47:01.466049Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n1.672049 -2.896074 0.000000\n1.672049 2.896074 0.000000\n0.000000 0.000000 38.027013\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.666667 0.333333 0.044015 Te\n0.666667 0.333333 0.143823 Te\n0.333333 0.666667 0.093897 Mo\n0.333333 0.666667 0.469656 Mo\n0.666667 0.333333 0.281799 Mo\n0.666667 0.333333 0.657550 W\n0.333333 0.666667 0.701581 Se\n0.666667 0.333333 0.425812 Se\n0.666667 0.333333 0.513512 Se\n0.333333 0.666667 0.613495 Se\n0.333333 0.666667 0.321685 S\n0.333333 0.666667 0.241923 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 4.9905585530831855,
"density_atomic": 0.032583698766468036,
"volume": 368.28231460171827,
"volume_molar": 18.48206614958459,
"formula_full": "Te2 Mo3 W1 Se4 S2",
"formula_reduced": "Te2Mo3W(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -84.41605404,
"energy_per_atom": -7.03467117,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.67805404,
"band_gap": 1.2497999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002141,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.549000Z",
"spacegroup": 156
},
{
"id": "mp-753320",
"created_at": "2022-09-04T14:47:01.477243Z",
"structure_string": "Rb1 V4 O10\n1.0\n1.865484 5.871617 0.000000\n-1.865484 5.871617 0.000000\n0.000000 1.865411 9.762977\nRb V O\n1 4 10\ndirect\n0.500000 0.500000 0.500000 Rb\n0.909520 0.909520 0.154693 V\n0.793692 0.793692 0.843137 V\n0.206308 0.206308 0.156863 V\n0.090480 0.090480 0.845307 V\n0.935051 0.935051 0.905016 O\n0.897827 0.897827 0.321506 O\n0.837499 0.837499 0.677139 O\n0.379419 0.379419 0.126299 O\n0.257811 0.257811 0.885893 O\n0.742189 0.742189 0.114107 O\n0.620581 0.620581 0.873701 O\n0.162501 0.162501 0.322861 O\n0.102173 0.102173 0.678494 O\n0.064949 0.064949 0.094984 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Rb",
"V",
"O"
],
"chemical_system": "O-Rb-V",
"density": 3.487821192475849,
"density_atomic": 0.07013418417357252,
"volume": 213.87573230875617,
"volume_molar": 8.586598434076063,
"formula_full": "Rb1 V4 O10",
"formula_reduced": "RbV4O10",
"formula_anonymous": "AB4C10",
"energy": -122.18377762,
"energy_per_atom": -8.145585174666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.51377762,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9918104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.795000Z",
"spacegroup": 12
},
{
"id": "mp-759920",
"created_at": "2022-09-04T14:47:01.480465Z",
"structure_string": "Ti15 O24\n1.0\n5.523659 0.000000 0.000000\n0.833006 9.036315 0.000000\n0.825168 3.323040 8.412685\nTi O\n15 24\ndirect\n0.323355 0.071167 0.068825 Ti\n0.800172 0.593017 0.069738 Ti\n0.696189 0.174291 0.174107 Ti\n0.190151 0.672819 0.173307 Ti\n0.694753 0.421325 0.422306 Ti\n0.804425 0.067285 0.592194 Ti\n0.809549 0.826381 0.319977 Ti\n0.306696 0.324884 0.326581 Ti\n0.192112 0.173941 0.672830 Ti\n0.802459 0.321810 0.831856 Ti\n0.694375 0.673421 0.674328 Ti\n0.192979 0.924894 0.423308 Ti\n0.308193 0.577429 0.577490 Ti\n0.316736 0.836702 0.830171 Ti\n0.192176 0.423924 0.925800 Ti\n0.843000 0.377723 0.032511 O\n0.002593 0.032095 0.216872 O\n0.342579 0.279503 0.127047 O\n0.839286 0.766399 0.141237 O\n0.001096 0.466224 0.280239 O\n0.325415 0.872844 0.033542 O\n0.656779 0.215275 0.378869 O\n0.500961 0.528845 0.219452 O\n0.841271 0.280951 0.627572 O\n0.501050 0.967657 0.280787 O\n0.657584 0.624244 0.469591 O\n0.149212 0.127581 0.466876 O\n0.846339 0.874224 0.530379 O\n0.344729 0.376278 0.529464 O\n0.000847 0.532148 0.720200 O\n0.491296 0.035339 0.708314 O\n0.157595 0.720022 0.374860 O\n0.349979 0.782545 0.625623 O\n0.498567 0.468366 0.780069 O\n0.026155 0.966814 0.767106 O\n0.643160 0.140653 0.969365 O\n0.650633 0.708050 0.872106 O\n0.154166 0.220939 0.874744 O\n0.159477 0.629013 0.967380 O\n",
"nsites": 39,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 4.357868671012422,
"density_atomic": 0.09287776536573977,
"volume": 419.9067435184665,
"volume_molar": 6.4839423475421105,
"formula_full": "Ti15 O24",
"formula_reduced": "Ti5O8",
"formula_anonymous": "A5B8",
"energy": -367.3936998,
"energy_per_atom": -9.420351276923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.90569980000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.193907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.076000Z",
"spacegroup": 1
},
{
"id": "mp-20877",
"created_at": "2022-09-04T14:47:01.483111Z",
"structure_string": "Nb4 Co4 B8\n1.0\n3.160192 0.000000 0.000000\n0.000000 5.971998 0.000000\n0.000000 0.000000 8.204053\nNb Co B\n4 4 8\ndirect\n0.250000 0.135891 0.867918 Nb\n0.750000 0.864109 0.132082 Nb\n0.250000 0.635891 0.632082 Nb\n0.750000 0.364109 0.367918 Nb\n0.750000 0.508788 0.887070 Co\n0.750000 0.008788 0.612930 Co\n0.250000 0.491212 0.112930 Co\n0.250000 0.991212 0.387070 Co\n0.250000 0.165392 0.170826 B\n0.750000 0.834608 0.829174 B\n0.250000 0.665392 0.329174 B\n0.750000 0.334608 0.670826 B\n0.250000 0.232422 0.577392 B\n0.750000 0.267578 0.077392 B\n0.250000 0.732422 0.922608 B\n0.750000 0.767578 0.422608 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Nb",
"Co",
"B"
],
"chemical_system": "B-Co-Nb",
"density": 7.441333929145486,
"density_atomic": 0.10333760748791615,
"volume": 154.83230538186177,
"volume_molar": 5.8276371075304825,
"formula_full": "Nb4 Co4 B8",
"formula_reduced": "NbCoB2",
"formula_anonymous": "ABC2",
"energy": -132.0226234,
"energy_per_atom": -8.2514139625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.0226234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024609,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.259000Z",
"spacegroup": 62
},
{
"id": "mp-1222534",
"created_at": "2022-09-04T14:47:01.483625Z",
"structure_string": "Li4 Al1 Ni3 O8\n1.0\n19.230478 -1.439773 0.000000\n19.230478 1.439773 0.000000\n19.122683 0.000000 2.491429\nLi Al Ni O\n4 1 3 8\ndirect\n0.625285 0.625285 0.625285 Li\n0.875048 0.875048 0.875048 Li\n0.374715 0.374715 0.374715 Li\n0.124952 0.124952 0.124952 Li\n0.000000 0.000000 0.000000 Al\n0.749922 0.749922 0.749922 Ni\n0.500000 0.500000 0.500000 Ni\n0.250078 0.250078 0.250078 Ni\n0.935533 0.935533 0.935533 O\n0.185593 0.185593 0.185593 O\n0.684168 0.684168 0.684168 O\n0.435672 0.435672 0.435672 O\n0.315832 0.315832 0.315832 O\n0.564328 0.564328 0.564328 O\n0.064467 0.064467 0.064467 O\n0.814407 0.814407 0.814407 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Li-Ni-O",
"density": 4.318811608511611,
"density_atomic": 0.11597312702137573,
"volume": 137.9629954881784,
"volume_molar": 5.192703615631595,
"formula_full": "Li4 Al1 Ni3 O8",
"formula_reduced": "Li4AlNi3O8",
"formula_anonymous": "AB3C4D8",
"energy": -98.33488714,
"energy_per_atom": -6.14593044625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.21588714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0058655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.579000Z",
"spacegroup": 166
}
]
}