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_per_atom&page=153",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=151",
"results": [
{
"id": "mp-1194842",
"created_at": "2022-09-04T14:43:52.922637Z",
"structure_string": "Mo24 P2\n1.0\n5.042548 2.911316 4.858870\n-5.042548 2.911316 4.858870\n0.000000 -5.822632 4.858870\nMo P\n24 2\ndirect\n0.557159 0.753433 0.431549 Mo\n0.753433 0.431549 0.557159 Mo\n0.431549 0.557159 0.753433 Mo\n0.589458 0.955302 0.116120 Mo\n0.955302 0.116120 0.589458 Mo\n0.116120 0.589458 0.955302 Mo\n0.844792 0.660361 0.183556 Mo\n0.660361 0.183556 0.844792 Mo\n0.183556 0.844792 0.660361 Mo\n0.032284 0.389513 0.309357 Mo\n0.389513 0.309357 0.032284 Mo\n0.309357 0.032284 0.389513 Mo\n0.985626 0.241045 0.898650 Mo\n0.241045 0.898650 0.985626 Mo\n0.898650 0.985626 0.241045 Mo\n0.110071 0.471010 0.623572 Mo\n0.471010 0.623572 0.110071 Mo\n0.623572 0.110071 0.471010 Mo\n0.326089 0.186411 0.697246 Mo\n0.186411 0.697246 0.326089 Mo\n0.697246 0.326089 0.186411 Mo\n0.555772 0.864753 0.773647 Mo\n0.864753 0.773647 0.555772 Mo\n0.773647 0.555772 0.864753 Mo\n0.145680 0.145680 0.145680 P\n0.437846 0.437846 0.437846 P\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Mo",
"P"
],
"chemical_system": "Mo-P",
"density": 9.174108659333507,
"density_atomic": 0.06075016052862756,
"volume": 427.9824081740147,
"volume_molar": 9.912962710875734,
"formula_full": "Mo24 P2",
"formula_reduced": "Mo12P",
"formula_anonymous": "AB12",
"energy": -260.73682323,
"energy_per_atom": -10.028339355000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.73682323,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000146,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.713000Z",
"spacegroup": 146
},
{
"id": "mp-1278711",
"created_at": "2022-09-04T14:47:02.927463Z",
"structure_string": "Ta4 Cr2 O12\n1.0\n4.836733 0.004804 0.030094\n0.004784 4.836766 0.030157\n0.057291 0.057411 9.236891\nTa Cr O\n4 2 12\ndirect\n0.497568 0.497589 0.167399 Ta\n0.004464 0.004412 0.671496 Ta\n0.502443 0.502422 0.832595 Ta\n0.995558 0.995588 0.328494 Ta\n0.499929 0.499925 0.500100 Cr\n0.999915 0.000011 0.999973 Cr\n0.282492 0.282471 0.311777 O\n0.213560 0.800839 0.824169 O\n0.800858 0.213549 0.824165 O\n0.786475 0.199159 0.175815 O\n0.199160 0.786479 0.175811 O\n0.696716 0.696694 0.322740 O\n0.303301 0.303309 0.677271 O\n0.717512 0.717530 0.688204 O\n0.311838 0.311841 0.999087 O\n0.186167 0.813850 0.500000 O\n0.813862 0.186161 0.499989 O\n0.688182 0.688171 0.000915 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"O"
],
"chemical_system": "Cr-O-Ta",
"density": 7.8370944513807075,
"density_atomic": 0.08330546256692711,
"volume": 216.07226519556156,
"volume_molar": 7.228986640776226,
"formula_full": "Ta4 Cr2 O12",
"formula_reduced": "Ta2CrO6",
"formula_anonymous": "AB2C6",
"energy": -180.5100633,
"energy_per_atom": -10.02833685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.2680633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0007035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.541000Z",
"spacegroup": 12
},
{
"id": "mp-766102",
"created_at": "2022-09-04T14:40:56.019214Z",
"structure_string": "Ta8 Mn4 O24\n1.0\n5.819023 0.000000 0.000000\n0.000000 7.145871 0.000000\n0.000000 2.696252 10.519061\nTa Mn O\n8 4 24\ndirect\n0.337005 0.836243 0.577988 Ta\n0.662995 0.163757 0.422012 Ta\n0.149194 0.000000 0.250000 Ta\n0.320334 0.500000 0.250000 Ta\n0.662995 0.836243 0.077988 Ta\n0.337005 0.163757 0.922012 Ta\n0.850806 0.000000 0.750000 Ta\n0.679666 0.500000 0.750000 Ta\n0.176814 0.344557 0.581907 Mn\n0.823186 0.655443 0.418093 Mn\n0.823186 0.344557 0.081907 Mn\n0.176814 0.655443 0.918093 Mn\n0.866732 0.138342 0.565653 O\n0.394190 0.119377 0.548485 O\n0.397647 0.561578 0.621543 O\n0.605810 0.880623 0.451515 O\n0.878953 0.512148 0.614369 O\n0.133268 0.861658 0.434347 O\n0.121047 0.487852 0.385631 O\n0.885862 0.834641 0.214680 O\n0.133268 0.138342 0.065653 O\n0.602353 0.438422 0.378457 O\n0.370544 0.800987 0.218642 O\n0.605810 0.119377 0.048485 O\n0.370544 0.199013 0.281358 O\n0.602353 0.561578 0.121543 O\n0.394190 0.880623 0.951515 O\n0.885862 0.165359 0.285320 O\n0.121047 0.512148 0.114369 O\n0.866732 0.861658 0.934347 O\n0.878953 0.487852 0.885631 O\n0.114138 0.834641 0.714680 O\n0.397647 0.438422 0.878457 O\n0.629456 0.800987 0.718642 O\n0.629456 0.199013 0.781358 O\n0.114138 0.165359 0.785320 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ta",
"density": 7.787543151936733,
"density_atomic": 0.08230387472315429,
"volume": 437.40346515997305,
"volume_molar": 7.316958989180871,
"formula_full": "Ta8 Mn4 O24",
"formula_reduced": "Ta2MnO6",
"formula_anonymous": "AB2C6",
"energy": -361.01005334,
"energy_per_atom": -10.028057037222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.85005334,
"band_gap": 2.0255,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9992429,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.289000Z",
"spacegroup": 13
},
{
"id": "mp-865717",
"created_at": "2022-09-04T14:43:12.595032Z",
"structure_string": "Ti2 Re1 Ir1\n1.0\n0.000000 3.111767 3.111767\n3.111767 0.000000 3.111767\n3.111767 3.111767 0.000000\nTi Re Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Re",
"Ir"
],
"chemical_system": "Ir-Re-Ti",
"density": 13.06534769533194,
"density_atomic": 0.06637564940532155,
"volume": 60.2630638771469,
"volume_molar": 9.07281633242625,
"formula_full": "Ti2 Re1 Ir1",
"formula_reduced": "Ti2ReIr",
"formula_anonymous": "ABC2",
"energy": -40.11111318,
"energy_per_atom": -10.027778295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.11111318,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001258,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.330000Z",
"spacegroup": 225
},
{
"id": "mp-2486",
"created_at": "2022-09-04T14:44:46.222598Z",
"structure_string": "U1 C2\n1.0\n-1.759644 1.759644 2.982791\n1.759644 -1.759644 2.982791\n1.759644 1.759644 -2.982791\nU C\n1 2\ndirect\n0.000000 0.000000 0.000000 U\n0.615657 0.615657 0.000000 C\n0.384343 0.384343 0.000000 C\n",
"nsites": 3,
"nelements": 2,
"elements": [
"U",
"C"
],
"chemical_system": "C-U",
"density": 11.778807763454116,
"density_atomic": 0.08120612987752006,
"volume": 36.943023938276326,
"volume_molar": 7.4158696752116535,
"formula_full": "U1 C2",
"formula_reduced": "UC2",
"formula_anonymous": "AB2",
"energy": -30.08207453,
"energy_per_atom": -10.027358176666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.08207453,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0277154,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.134000Z",
"spacegroup": 139
},
{
"id": "mp-1173443",
"created_at": "2022-09-04T14:42:58.635251Z",
"structure_string": "Nd4 Ta12 O36\n1.0\n5.573684 -0.000206 -0.023538\n-0.050386 11.828607 11.825425\n0.006690 -1.664090 9.546885\nNd Ta O\n4 12 36\ndirect\n0.262686 0.912009 0.000166 Nd\n0.259251 0.249753 0.998785 Nd\n0.737314 0.754658 0.999834 Nd\n0.740749 0.416914 0.001215 Nd\n0.248092 0.999126 0.249959 Ta\n0.250221 0.835275 0.735089 Ta\n0.250898 0.506078 0.743934 Ta\n0.250607 0.659171 0.261513 Ta\n0.250188 0.332374 0.262894 Ta\n0.247536 0.167307 0.746134 Ta\n0.749779 0.831391 0.264911 Ta\n0.751908 0.667541 0.750041 Ta\n0.752464 0.499360 0.253866 Ta\n0.749812 0.334292 0.737106 Ta\n0.749102 0.160589 0.256066 Ta\n0.749393 0.007496 0.738487 Ta\n0.010776 0.925961 0.207489 O\n0.999836 0.761066 0.216875 O\n0.987317 0.417169 0.233444 O\n0.012845 0.093593 0.234080 O\n0.221130 0.909357 0.496856 O\n0.223137 0.573045 0.500890 O\n0.221861 0.239777 0.502413 O\n0.296358 0.766481 0.999803 O\n0.290186 0.420664 0.999773 O\n0.273668 0.096371 0.000207 O\n0.500119 0.919478 0.741355 O\n0.490119 0.918768 0.232472 O\n0.509881 0.747899 0.767528 O\n0.499881 0.747189 0.258645 O\n0.508238 0.585878 0.734793 O\n0.510580 0.593065 0.231283 O\n0.500668 0.408213 0.774366 O\n0.507959 0.409162 0.264597 O\n0.492041 0.257505 0.735403 O\n0.499332 0.258453 0.225634 O\n0.489420 0.073602 0.768717 O\n0.491762 0.080788 0.265207 O\n0.703642 0.900185 0.000197 O\n0.726332 0.570296 0.999793 O\n0.709814 0.246003 0.000227 O\n0.778870 0.757309 0.503144 O\n0.778139 0.426890 0.497587 O\n0.776863 0.093622 0.499110 O\n0.000164 0.905600 0.783125 O\n0.989224 0.740706 0.792511 O\n0.987155 0.573074 0.765920 O\n0.988779 0.602365 0.206748 O\n0.999320 0.398193 0.804549 O\n0.012683 0.249498 0.766556 O\n0.000680 0.268473 0.195451 O\n0.011221 0.064302 0.793252 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Nd",
"Ta",
"O"
],
"chemical_system": "Nd-O-Ta",
"density": 7.468788999982051,
"density_atomic": 0.07035605645518359,
"volume": 739.0977070058455,
"volume_molar": 8.559520051889308,
"formula_full": "Nd4 Ta12 O36",
"formula_reduced": "NdTa3O9",
"formula_anonymous": "AB3C9",
"energy": -521.38319448,
"energy_per_atom": -10.026599893846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.65119448,
"band_gap": 2.3868,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.195000Z",
"spacegroup": 2
},
{
"id": "mp-1208335",
"created_at": "2022-09-04T14:47:14.820354Z",
"structure_string": "Ta10 Si6 N2\n1.0\n3.736418 -6.471667 0.000000\n3.736418 6.471667 0.000000\n0.000000 0.000000 5.418657\nTa Si N\n10 6 2\ndirect\n0.235054 0.000000 0.750000 Ta\n0.764946 0.000000 0.250000 Ta\n0.000000 0.235054 0.750000 Ta\n0.000000 0.764946 0.250000 Ta\n0.764946 0.764946 0.750000 Ta\n0.235054 0.235054 0.250000 Ta\n0.333333 0.666667 0.500000 Ta\n0.666667 0.333333 0.500000 Ta\n0.666667 0.333333 0.000000 Ta\n0.333333 0.666667 0.000000 Ta\n0.595282 0.000000 0.750000 Si\n0.404718 0.000000 0.250000 Si\n0.000000 0.595282 0.750000 Si\n0.000000 0.404718 0.250000 Si\n0.404718 0.404718 0.750000 Si\n0.595282 0.595282 0.250000 Si\n0.000000 0.000000 0.500000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ta",
"Si",
"N"
],
"chemical_system": "N-Si-Ta",
"density": 12.71123878052769,
"density_atomic": 0.06868774046755804,
"volume": 262.0554974945142,
"volume_molar": 8.767417182465511,
"formula_full": "Ta10 Si6 N2",
"formula_reduced": "Ta5Si3N",
"formula_anonymous": "AB3C5",
"energy": -180.47686818,
"energy_per_atom": -10.026492676666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.18086818,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.281000Z",
"spacegroup": 193
},
{
"id": "mp-756704",
"created_at": "2022-09-04T14:44:13.978513Z",
"structure_string": "Lu2 Ta6 O18\n1.0\n7.488577 0.000000 0.000000\n0.000000 5.229505 0.000000\n0.000000 0.381908 8.303632\nLu Ta O\n2 6 18\ndirect\n0.250000 0.963371 0.435490 Lu\n0.750000 0.036629 0.564510 Lu\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.000000 Ta\n0.006099 0.531550 0.693881 Ta\n0.493901 0.531550 0.693881 Ta\n0.993901 0.468450 0.306119 Ta\n0.506099 0.468450 0.306119 Ta\n0.250000 0.903133 0.976141 O\n0.932226 0.855172 0.783007 O\n0.567774 0.855172 0.783007 O\n0.954988 0.747040 0.468011 O\n0.545012 0.747040 0.468011 O\n0.250000 0.670059 0.650982 O\n0.946791 0.670987 0.120641 O\n0.553209 0.670987 0.120641 O\n0.250000 0.586791 0.317331 O\n0.750000 0.413209 0.682669 O\n0.053209 0.329013 0.879359 O\n0.446791 0.329013 0.879359 O\n0.750000 0.329941 0.349018 O\n0.045012 0.252960 0.531989 O\n0.454988 0.252960 0.531989 O\n0.067774 0.144828 0.216993 O\n0.432226 0.144828 0.216993 O\n0.750000 0.096867 0.023859 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Lu",
"Ta",
"O"
],
"chemical_system": "Lu-O-Ta",
"density": 8.801572027179459,
"density_atomic": 0.07995495290542852,
"volume": 325.18310692713493,
"volume_molar": 7.531917087266684,
"formula_full": "Lu2 Ta6 O18",
"formula_reduced": "LuTa3O9",
"formula_anonymous": "AB3C9",
"energy": -260.66797989,
"energy_per_atom": -10.02569153423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.30197989000004,
"band_gap": 3.3027,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025771,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.465000Z",
"spacegroup": 11
},
{
"id": "mp-1224560",
"created_at": "2022-09-04T14:41:06.953423Z",
"structure_string": "Hf16 Ge2 Mo10\n1.0\n-4.130276 -7.396582 0.000000\n-8.469040 0.120501 0.000000\n0.000000 0.000000 -8.787658\nHf Ge Mo\n16 2 10\ndirect\n0.193538 0.604967 0.547248 Hf\n0.604841 0.193654 0.547170 Hf\n0.199077 0.199097 0.548818 Hf\n0.806709 0.395428 0.458567 Hf\n0.395547 0.806618 0.458597 Hf\n0.794109 0.794045 0.471539 Hf\n0.806709 0.395428 0.041433 Hf\n0.395547 0.806618 0.041403 Hf\n0.794109 0.794045 0.028461 Hf\n0.193538 0.604967 0.952752 Hf\n0.604841 0.193654 0.952830 Hf\n0.199077 0.199097 0.951182 Hf\n0.550505 0.550333 0.750000 Hf\n0.467646 0.070114 0.250000 Hf\n0.070247 0.467579 0.250000 Hf\n0.459973 0.460100 0.250000 Hf\n0.337020 0.337301 0.750000 Ge\n0.664145 0.663972 0.250000 Ge\n0.997859 0.997836 0.501093 Mo\n0.997859 0.997836 0.998907 Mo\n0.892889 0.220318 0.750000 Mo\n0.220357 0.892851 0.750000 Mo\n0.887310 0.887338 0.750000 Mo\n0.107320 0.779074 0.250000 Mo\n0.779160 0.107222 0.250000 Mo\n0.109913 0.109773 0.250000 Mo\n0.524128 0.946393 0.750000 Mo\n0.946026 0.524342 0.750000 Mo\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Hf",
"Ge",
"Mo"
],
"chemical_system": "Ge-Hf-Mo",
"density": 11.85293719271892,
"density_atomic": 0.05046412021962975,
"volume": 554.8496610688645,
"volume_molar": 11.933509855696409,
"formula_full": "Hf16 Ge2 Mo10",
"formula_reduced": "Hf8GeMo5",
"formula_anonymous": "AB5C8",
"energy": -280.68857765,
"energy_per_atom": -10.024592058928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -280.68857765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1232991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.228000Z",
"spacegroup": 38
},
{
"id": "mp-757149",
"created_at": "2022-09-04T14:45:57.938046Z",
"structure_string": "Sr2 Hf7 O16\n1.0\n9.126948 -3.203126 0.000000\n9.126948 3.203126 0.000000\n8.002803 0.000000 5.432895\nSr Hf O\n2 7 16\ndirect\n0.333366 0.333366 0.333366 Sr\n0.666634 0.666634 0.666634 Sr\n0.000000 0.000000 0.000000 Hf\n0.886235 0.253678 0.513971 Hf\n0.486029 0.113765 0.746322 Hf\n0.746322 0.486029 0.113765 Hf\n0.253678 0.513971 0.886235 Hf\n0.513971 0.886235 0.253678 Hf\n0.113765 0.746322 0.486029 Hf\n0.235547 0.235547 0.235547 O\n0.964685 0.228024 0.678820 O\n0.847982 0.150460 0.412091 O\n0.587909 0.152018 0.849540 O\n0.321180 0.035315 0.771976 O\n0.771976 0.321180 0.035315 O\n0.849540 0.587909 0.152018 O\n0.570895 0.570895 0.570895 O\n0.429105 0.429105 0.429105 O\n0.150460 0.412091 0.847982 O\n0.228024 0.678820 0.964685 O\n0.678820 0.964685 0.228024 O\n0.412091 0.847982 0.150460 O\n0.152018 0.849540 0.587909 O\n0.035315 0.771976 0.321180 O\n0.764453 0.764453 0.764453 O\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Sr",
"Hf",
"O"
],
"chemical_system": "Hf-O-Sr",
"density": 8.785533894799228,
"density_atomic": 0.07870079193945988,
"volume": 317.6588110985097,
"volume_molar": 7.651944296357903,
"formula_full": "Sr2 Hf7 O16",
"formula_reduced": "Sr2Hf7O16",
"formula_anonymous": "A2B7C16",
"energy": -250.6053346,
"energy_per_atom": -10.024213384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.6133346,
"band_gap": 4.4155,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.77e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.024000Z",
"spacegroup": 148
},
{
"id": "mp-755368",
"created_at": "2022-09-04T14:45:26.737547Z",
"structure_string": "Zr6 N6 O3\n1.0\n1.659551 6.917604 0.000000\n-1.659551 6.917604 0.000000\n0.000000 1.510275 8.160601\nZr N O\n6 6 3\ndirect\n0.969812 0.969812 0.807406 Zr\n0.370944 0.370944 0.473994 Zr\n0.303977 0.303977 0.131619 Zr\n0.696023 0.696023 0.868381 Zr\n0.629056 0.629056 0.526006 Zr\n0.030188 0.030188 0.192594 Zr\n0.465744 0.465744 0.656600 N\n0.827941 0.827941 0.966050 N\n0.873448 0.873448 0.287190 N\n0.126552 0.126552 0.712810 N\n0.172059 0.172059 0.033950 N\n0.534256 0.534256 0.343400 N\n0.790826 0.790826 0.619229 O\n0.209174 0.209174 0.380771 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 6.020949006731456,
"density_atomic": 0.08005580312321017,
"volume": 187.3693025965175,
"volume_molar": 7.522428762261747,
"formula_full": "Zr6 N6 O3",
"formula_reduced": "Zr2N2O",
"formula_anonymous": "AB2C2",
"energy": -150.34652107,
"energy_per_atom": -10.023101404666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.11952107,
"band_gap": 1.5175,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.667000Z",
"spacegroup": 12
},
{
"id": "mp-19714",
"created_at": "2022-09-04T14:42:06.791689Z",
"structure_string": "Gd4 Ge4 Ru4\n1.0\n4.494209 0.000000 0.000000\n0.000000 7.149300 0.000000\n0.000000 0.000000 7.186546\nGd Ge Ru\n4 4 4\ndirect\n0.250000 0.520423 0.690035 Gd\n0.750000 0.479577 0.309965 Gd\n0.250000 0.020423 0.809965 Gd\n0.750000 0.979577 0.190035 Gd\n0.250000 0.699425 0.106910 Ge\n0.750000 0.300575 0.893090 Ge\n0.250000 0.199425 0.393090 Ge\n0.750000 0.800575 0.606910 Ge\n0.750000 0.152568 0.564283 Ru\n0.250000 0.847432 0.435717 Ru\n0.750000 0.652568 0.935717 Ru\n0.250000 0.347432 0.064283 Ru\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Gd",
"Ge",
"Ru"
],
"chemical_system": "Gd-Ge-Ru",
"density": 9.520233501886672,
"density_atomic": 0.05196898679862405,
"volume": 230.90694545381663,
"volume_molar": 11.587951066537718,
"formula_full": "Gd4 Ge4 Ru4",
"formula_reduced": "GdGeRu",
"formula_anonymous": "ABC",
"energy": -120.27507219,
"energy_per_atom": -10.0229226825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.27507219,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.6072646,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.335000Z",
"spacegroup": 62
}
]
}