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=21",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=19",
"results": [
{
"id": "mp-1110703",
"created_at": "2022-09-04T14:44:19.579339Z",
"structure_string": "Rb2 Na1 Mo1 Br6\n1.0\n0.000000 5.534656 5.534656\n5.534656 0.000000 5.534656\n5.534656 5.534656 0.000000\nRb Na Mo Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.763844 0.236156 0.236156 Br\n0.236156 0.236156 0.763844 Br\n0.236156 0.763844 0.763844 Br\n0.236156 0.763844 0.236156 Br\n0.763844 0.236156 0.763844 Br\n0.763844 0.763844 0.236156 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Mo",
"Br"
],
"chemical_system": "Br-Mo-Na-Rb",
"density": 3.767358364793421,
"density_atomic": 0.029491584415398446,
"volume": 339.07978151145716,
"volume_molar": 20.419861731320406,
"formula_full": "Rb2 Na1 Mo1 Br6",
"formula_reduced": "Rb2NaMoBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.48953993,
"energy_per_atom": -3.948953993,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.28553993,
"band_gap": 1.4757000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9978151,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.556000Z",
"spacegroup": 225
},
{
"id": "mp-1192372",
"created_at": "2022-09-04T14:44:19.545575Z",
"structure_string": "Hg4 P4 O16\n1.0\n4.904561 0.000000 0.000000\n0.000000 14.581051 0.000000\n-4.593139 0.000000 6.471425\nHg P O\n4 4 16\ndirect\n0.735191 0.020001 0.692133 Hg\n0.735191 0.479999 0.192133 Hg\n0.264809 0.979999 0.307867 Hg\n0.264809 0.520001 0.807867 Hg\n0.443741 0.138416 0.010126 P\n0.443741 0.361584 0.510126 P\n0.556259 0.861584 0.989874 P\n0.556259 0.638416 0.489874 P\n0.189059 0.068130 0.993671 O\n0.189059 0.431870 0.493671 O\n0.810941 0.931870 0.006329 O\n0.810941 0.568130 0.506329 O\n0.450921 0.131924 0.819501 O\n0.450921 0.368076 0.319501 O\n0.549079 0.868076 0.180499 O\n0.549079 0.631924 0.680499 O\n0.781558 0.123381 0.218552 O\n0.781558 0.376619 0.718552 O\n0.218442 0.876619 0.781448 O\n0.218442 0.623381 0.281448 O\n0.325158 0.237388 0.007920 O\n0.325158 0.262612 0.507920 O\n0.674842 0.762612 0.992080 O\n0.674842 0.737388 0.492080 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Hg",
"P",
"O"
],
"chemical_system": "Hg-O-P",
"density": 4.241972573719999,
"density_atomic": 0.05185878649692252,
"volume": 462.7952488133181,
"volume_molar": 11.612575547554268,
"formula_full": "Hg4 P4 O16",
"formula_reduced": "HgPO4",
"formula_anonymous": "ABC4",
"energy": -136.77315128,
"energy_per_atom": -5.698881303333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.78115128,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.3109063,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.195000Z",
"spacegroup": 14
},
{
"id": "mp-1101356",
"created_at": "2022-09-04T14:44:19.554633Z",
"structure_string": "Sr2 La2 Cl10\n1.0\n9.723019 2.764582 0.000000\n-9.723019 2.764582 0.000000\n0.000000 0.562652 7.022617\nSr La Cl\n2 2 10\ndirect\n0.677773 0.322227 0.750000 Sr\n0.322227 0.677773 0.250000 Sr\n0.921237 0.078763 0.750000 La\n0.078763 0.921237 0.250000 La\n0.791656 0.712870 0.608497 Cl\n0.804029 0.195056 0.492383 Cl\n0.629861 0.370139 0.250000 Cl\n0.804944 0.195971 0.007617 Cl\n0.712870 0.791656 0.108497 Cl\n0.287130 0.208344 0.891503 Cl\n0.195056 0.804029 0.992383 Cl\n0.370139 0.629861 0.750000 Cl\n0.195971 0.804944 0.507617 Cl\n0.208344 0.287130 0.391503 Cl\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"La",
"Cl"
],
"chemical_system": "Cl-La-Sr",
"density": 3.5520213566794054,
"density_atomic": 0.03708245224284074,
"volume": 377.53706007139493,
"volume_molar": 16.239866556189398,
"formula_full": "Sr2 La2 Cl10",
"formula_reduced": "SrLaCl5",
"formula_anonymous": "ABC5",
"energy": -71.3397006,
"energy_per_atom": -5.0956929,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.1997006,
"band_gap": 3.7313,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.575000Z",
"spacegroup": 15
},
{
"id": "mp-531125",
"created_at": "2022-09-04T14:44:19.555636Z",
"structure_string": "Ag28 Pb12 O36\n1.0\n8.865848 0.000000 0.000000\n-0.672220 8.858498 0.000000\n-2.128522 -2.226074 15.642281\nAg Pb O\n28 12 36\ndirect\n0.583388 0.584570 0.835364 Ag\n0.247434 0.247768 0.498548 Ag\n0.334495 0.333249 0.835297 Ag\n0.162776 0.164228 0.665201 Ag\n0.081786 0.083333 0.833119 Ag\n0.918214 0.916667 0.166881 Ag\n0.533947 0.300992 0.666095 Ag\n0.801376 0.034611 0.663854 Ag\n0.837224 0.835772 0.334799 Ag\n0.752566 0.752232 0.501452 Ag\n0.834403 0.833417 0.833419 Ag\n0.665505 0.666751 0.164703 Ag\n0.466053 0.699008 0.333905 Ag\n0.666404 0.668701 0.666346 Ag\n0.198624 0.965389 0.336146 Ag\n0.500000 0.500000 0.500000 Ag\n0.416612 0.415430 0.164636 Ag\n0.333596 0.331299 0.333654 Ag\n0.031883 0.797593 0.668147 Ag\n0.132445 0.365466 0.999730 Ag\n0.867555 0.634534 0.000270 Ag\n0.300575 0.530863 0.667104 Ag\n0.165597 0.166583 0.166581 Ag\n0.968117 0.202407 0.331853 Ag\n0.000000 0.000000 0.000000 Ag\n0.699425 0.469137 0.332896 Ag\n0.629053 0.863026 0.999948 Ag\n0.370947 0.136974 0.000052 Ag\n0.944078 0.443999 0.778735 Pb\n0.718530 0.223746 0.891036 Pb\n0.616729 0.110618 0.446753 Pb\n0.443438 0.944645 0.776957 Pb\n0.383271 0.889382 0.553247 Pb\n0.281470 0.776254 0.108964 Pb\n0.227613 0.721658 0.891394 Pb\n0.111196 0.615756 0.445253 Pb\n0.055922 0.556001 0.221265 Pb\n0.888804 0.384244 0.554747 Pb\n0.772387 0.278342 0.108606 Pb\n0.556562 0.055355 0.223043 Pb\n0.160131 0.466888 0.875578 O\n0.073762 0.381857 0.667152 O\n0.778005 0.470480 0.875542 O\n0.884160 0.196877 0.793630 O\n0.821915 0.137478 0.543195 O\n0.744071 0.050626 0.334290 O\n0.592804 0.278611 0.999432 O\n0.507251 0.199761 0.791674 O\n0.443962 0.136433 0.540465 O\n0.658639 0.966958 0.873895 O\n0.556038 0.863567 0.459535 O\n0.492749 0.800239 0.208326 O\n0.571071 0.884206 0.665317 O\n0.407196 0.721389 0.000568 O\n0.255929 0.949374 0.665710 O\n0.278342 0.969819 0.873762 O\n0.178085 0.862522 0.456805 O\n0.115840 0.803123 0.206370 O\n0.388392 0.696850 0.792289 O\n0.326024 0.632620 0.542656 O\n0.221995 0.529520 0.124458 O\n0.240009 0.547315 0.333414 O\n0.090885 0.784363 0.999783 O\n0.926238 0.618143 0.332848 O\n0.010993 0.698768 0.794425 O\n0.839869 0.533112 0.124422 O\n0.945454 0.634840 0.541929 O\n0.054546 0.365160 0.458071 O\n0.989007 0.301232 0.205575 O\n0.909115 0.215637 0.000217 O\n0.759991 0.452685 0.666586 O\n0.673976 0.367380 0.457344 O\n0.611608 0.303150 0.207711 O\n0.721658 0.030181 0.126238 O\n0.428929 0.115794 0.334683 O\n0.341361 0.033042 0.126105 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Ag",
"Pb",
"O"
],
"chemical_system": "Ag-O-Pb",
"density": 8.221748392782349,
"density_atomic": 0.06186330757081352,
"volume": 1228.5149789801414,
"volume_molar": 9.73459227524586,
"formula_full": "Ag28 Pb12 O36",
"formula_reduced": "Ag7(PbO3)3",
"formula_anonymous": "A3B7C9",
"energy": -364.03631203,
"energy_per_atom": -4.789951474078947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.30431203,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.583000Z",
"spacegroup": 2
},
{
"id": "mp-1193796",
"created_at": "2022-09-04T14:44:19.574703Z",
"structure_string": "U2 Al20 Ru4\n1.0\n4.501424 -5.131060 0.000000\n4.501424 5.131060 0.000000\n0.000000 0.000000 9.094002\nU Al Ru\n2 20 4\ndirect\n0.875669 0.124331 0.750000 U\n0.124331 0.875669 0.250000 U\n0.776415 0.776415 0.000000 Al\n0.776415 0.776415 0.500000 Al\n0.223585 0.223585 0.000000 Al\n0.223585 0.223585 0.500000 Al\n0.623371 0.376629 0.950517 Al\n0.376629 0.623371 0.049483 Al\n0.623371 0.376629 0.549483 Al\n0.376629 0.623371 0.450517 Al\n0.844837 0.155163 0.398941 Al\n0.155163 0.844837 0.601059 Al\n0.844837 0.155163 0.101059 Al\n0.155163 0.844837 0.898941 Al\n0.409879 0.141727 0.750000 Al\n0.141727 0.409879 0.250000 Al\n0.590121 0.858273 0.250000 Al\n0.858273 0.590121 0.750000 Al\n0.519614 0.779890 0.750000 Al\n0.779890 0.519614 0.250000 Al\n0.480386 0.220110 0.250000 Al\n0.220110 0.480386 0.750000 Al\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n",
"nsites": 26,
"nelements": 3,
"elements": [
"U",
"Al",
"Ru"
],
"chemical_system": "Al-Ru-U",
"density": 5.61288028765876,
"density_atomic": 0.06189154037977324,
"volume": 420.0897221245612,
"volume_molar": 9.73015168639767,
"formula_full": "U2 Al20 Ru4",
"formula_reduced": "U(Al5Ru)2",
"formula_anonymous": "AB2C10",
"energy": -145.31788478,
"energy_per_atom": -5.5891494146153855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.31788478,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.8313698,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.131000Z",
"spacegroup": 63
},
{
"id": "mp-571538",
"created_at": "2022-09-04T14:44:19.577357Z",
"structure_string": "Cd10 I20\n1.0\n2.167801 -3.754742 0.000000\n2.167801 3.754742 0.000000\n0.000000 0.000000 74.052815\nCd I\n10 20\ndirect\n0.000000 0.000000 0.225002 Cd\n0.666667 0.333333 0.925002 Cd\n0.000000 0.000000 0.024995 Cd\n0.333333 0.666667 0.824986 Cd\n0.000000 0.000000 0.425008 Cd\n0.666667 0.333333 0.525002 Cd\n0.666667 0.333333 0.725000 Cd\n0.666667 0.333333 0.325015 Cd\n0.666667 0.333333 0.124984 Cd\n0.333333 0.666667 0.624975 Cd\n0.333333 0.666667 0.101691 I\n0.666667 0.333333 0.448301 I\n0.000000 0.000000 0.648274 I\n0.333333 0.666667 0.301730 I\n0.000000 0.000000 0.948296 I\n0.333333 0.666667 0.201722 I\n0.333333 0.666667 0.401729 I\n0.000000 0.000000 0.348309 I\n0.000000 0.000000 0.548294 I\n0.333333 0.666667 0.901715 I\n0.666667 0.333333 0.801692 I\n0.000000 0.000000 0.148283 I\n0.333333 0.666667 0.001710 I\n0.666667 0.333333 0.048291 I\n0.000000 0.000000 0.848285 I\n0.666667 0.333333 0.601677 I\n0.666667 0.333333 0.248299 I\n0.333333 0.666667 0.501723 I\n0.333333 0.666667 0.701716 I\n0.000000 0.000000 0.748294 I\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Cd",
"I"
],
"chemical_system": "Cd-I",
"density": 5.04452180744001,
"density_atomic": 0.024885717911857803,
"volume": 1205.5107313462431,
"volume_molar": 24.19918437285873,
"formula_full": "Cd10 I20",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -64.8482119,
"energy_per_atom": -2.1616070633333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.2682119,
"band_gap": 2.3675,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.585000Z",
"spacegroup": 156
},
{
"id": "mp-961674",
"created_at": "2022-09-04T14:44:19.617205Z",
"structure_string": "V1 Ge1 Pt1\n1.0\n0.000000 2.947844 2.947844\n2.947844 0.000000 2.947844\n2.947844 2.947844 0.000000\nV Ge Pt\n1 1 1\ndirect\n0.750000 0.750000 0.750000 V\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 3,
"nelements": 3,
"elements": [
"V",
"Ge",
"Pt"
],
"chemical_system": "Ge-Pt-V",
"density": 10.32858097323463,
"density_atomic": 0.05855685836091931,
"volume": 51.232256715503574,
"volume_molar": 10.284262046440592,
"formula_full": "V1 Ge1 Pt1",
"formula_reduced": "VGePt",
"formula_anonymous": "ABC",
"energy": -20.16565024,
"energy_per_atom": -6.721883413333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.16565024,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4287977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.012000Z",
"spacegroup": 216
},
{
"id": "mp-1223086",
"created_at": "2022-09-04T14:44:19.619486Z",
"structure_string": "La2 Y1 C6\n1.0\n1.914674 3.768187 0.000000\n-1.914674 3.768187 0.000000\n0.000000 1.481830 10.002131\nLa Y C\n2 1 6\ndirect\n0.334563 0.334563 0.670381 La\n0.665437 0.665437 0.329619 La\n0.000000 0.000000 0.000000 Y\n0.736256 0.736256 0.881056 C\n0.066393 0.066393 0.534583 C\n0.400424 0.400424 0.183143 C\n0.263744 0.263744 0.118944 C\n0.599576 0.599576 0.816857 C\n0.933607 0.933607 0.465417 C\n",
"nsites": 9,
"nelements": 3,
"elements": [
"La",
"Y",
"C"
],
"chemical_system": "C-La-Y",
"density": 5.048322376356124,
"density_atomic": 0.06235807336708551,
"volume": 144.32774321007926,
"volume_molar": 9.657355390935907,
"formula_full": "La2 Y1 C6",
"formula_reduced": "La2YC6",
"formula_anonymous": "AB2C6",
"energy": -73.18863189,
"energy_per_atom": -8.13207021,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.18863189,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.574000Z",
"spacegroup": 12
},
{
"id": "mp-673078",
"created_at": "2022-09-04T14:44:19.622134Z",
"structure_string": "Sn6 P6 O24\n1.0\n6.954602 4.213892 0.000000\n-6.954602 4.213892 0.000000\n0.000000 0.085201 9.708297\nSn P O\n6 6 24\ndirect\n0.993358 0.378794 0.547824 Sn\n0.416558 0.010326 0.540491 Sn\n0.655806 0.580446 0.536611 Sn\n0.378794 0.993358 0.047824 Sn\n0.010326 0.416558 0.040491 Sn\n0.580446 0.655806 0.036611 Sn\n0.351891 0.647309 0.331223 P\n0.985840 0.000782 0.966765 P\n0.358809 0.645846 0.739617 P\n0.645846 0.358809 0.239617 P\n0.647309 0.351891 0.831223 P\n0.000782 0.985840 0.466765 P\n0.985626 0.977498 0.313223 O\n0.323582 0.817140 0.366427 O\n0.202801 0.082230 0.525404 O\n0.449460 0.210346 0.199750 O\n0.793748 0.298911 0.198387 O\n0.550347 0.692484 0.674556 O\n0.182441 0.463668 0.371922 O\n0.082230 0.202801 0.025404 O\n0.382943 0.653695 0.901214 O\n0.817140 0.323582 0.866427 O\n0.645047 0.376541 0.669103 O\n0.210346 0.449460 0.699750 O\n0.534359 0.666389 0.393220 O\n0.912520 0.782189 0.534943 O\n0.092069 0.898182 0.030125 O\n0.898182 0.092069 0.530125 O\n0.376541 0.645047 0.169103 O\n0.666389 0.534359 0.893220 O\n0.298911 0.793748 0.698387 O\n0.463668 0.182441 0.871922 O\n0.977498 0.985626 0.813223 O\n0.653695 0.382943 0.401214 O\n0.692484 0.550347 0.174556 O\n0.782189 0.912520 0.034943 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sn",
"P",
"O"
],
"chemical_system": "O-P-Sn",
"density": 3.74143547411392,
"density_atomic": 0.06326649418499425,
"volume": 569.0215723781736,
"volume_molar": 9.518688900938582,
"formula_full": "Sn6 P6 O24",
"formula_reduced": "SnPO4",
"formula_anonymous": "ABC4",
"energy": -255.77174613,
"energy_per_atom": -7.104770725833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.28374613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0014017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.736000Z",
"spacegroup": 9
},
{
"id": "mp-756862",
"created_at": "2022-09-04T14:44:19.633712Z",
"structure_string": "Li7 Fe5 O12\n1.0\n4.382485 2.622330 0.000000\n-4.382485 2.622330 0.000000\n0.000000 1.464108 9.556343\nLi Fe O\n7 5 12\ndirect\n0.748520 0.251480 0.000000 Li\n0.828230 0.656050 0.757991 Li\n0.667059 0.840697 0.244204 Li\n0.343950 0.171770 0.242009 Li\n0.159303 0.332941 0.755796 Li\n0.253919 0.746081 0.500000 Li\n0.077038 0.922962 0.000000 Li\n0.921962 0.078038 0.500000 Fe\n0.999974 0.511765 0.241870 Fe\n0.488235 0.000026 0.758130 Fe\n0.579327 0.420673 0.500000 Fe\n0.421126 0.578874 0.000000 Fe\n0.074956 0.253959 0.116243 O\n0.746041 0.925044 0.883757 O\n0.842866 0.339991 0.629497 O\n0.660009 0.157134 0.370503 O\n0.709421 0.546961 0.122448 O\n0.453039 0.290579 0.877552 O\n0.564577 0.729441 0.616914 O\n0.270559 0.435423 0.383086 O\n0.360147 0.839077 0.126984 O\n0.160923 0.639853 0.873016 O\n0.227265 0.058447 0.620721 O\n0.941553 0.772735 0.379279 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.929704339397744,
"density_atomic": 0.10926516731764337,
"volume": 219.64913969545213,
"volume_molar": 5.511491821078818,
"formula_full": "Li7 Fe5 O12",
"formula_reduced": "Li7Fe5O12",
"formula_anonymous": "A5B7C12",
"energy": -160.58775704,
"energy_per_atom": -6.691156543333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.06375704,
"band_gap": 0.0182999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.999252,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.415000Z",
"spacegroup": 5
},
{
"id": "mp-695960",
"created_at": "2022-09-04T14:44:19.556456Z",
"structure_string": "Na8 Zn8 H24 O24\n1.0\n10.940962 0.000000 0.000000\n0.000000 10.940962 0.000000\n0.000000 0.000000 5.420799\nNa Zn H O\n8 8 24 24\ndirect\n0.125996 0.091456 0.465068 Na\n0.625996 0.408544 0.465068 Na\n0.908544 0.125996 0.965068 Na\n0.591456 0.625996 0.965068 Na\n0.874004 0.908544 0.465068 Na\n0.374004 0.591456 0.465068 Na\n0.091456 0.874004 0.965068 Na\n0.408544 0.374004 0.965068 Na\n0.445776 0.196512 0.482753 Zn\n0.945776 0.303488 0.482753 Zn\n0.803488 0.445776 0.982753 Zn\n0.696512 0.945776 0.982753 Zn\n0.554224 0.803488 0.482753 Zn\n0.054224 0.696512 0.482753 Zn\n0.196512 0.554224 0.982753 Zn\n0.303488 0.054224 0.982753 Zn\n0.866599 0.511711 0.402860 H\n0.366599 0.988289 0.402860 H\n0.488289 0.866599 0.902860 H\n0.011711 0.366599 0.902860 H\n0.133401 0.488289 0.402860 H\n0.633401 0.011711 0.402860 H\n0.511711 0.133401 0.902860 H\n0.988289 0.633401 0.902860 H\n0.310522 0.365463 0.439386 H\n0.810522 0.134537 0.439386 H\n0.634537 0.310522 0.939386 H\n0.865463 0.810522 0.939386 H\n0.689478 0.634537 0.439386 H\n0.189478 0.865463 0.439386 H\n0.365463 0.689478 0.939386 H\n0.134537 0.189478 0.939386 H\n0.640609 0.176513 0.246529 H\n0.140609 0.323487 0.246529 H\n0.823487 0.640609 0.746529 H\n0.676513 0.140609 0.746529 H\n0.359391 0.823487 0.246529 H\n0.859391 0.676513 0.246529 H\n0.176513 0.359391 0.746529 H\n0.323487 0.859391 0.746529 H\n0.836727 0.430512 0.348802 O\n0.336727 0.069488 0.348802 O\n0.569488 0.836727 0.848802 O\n0.930512 0.336727 0.848802 O\n0.163273 0.569488 0.348802 O\n0.663273 0.930512 0.348802 O\n0.430512 0.163273 0.848802 O\n0.069488 0.663273 0.848802 O\n0.400174 0.369874 0.428245 O\n0.900174 0.130126 0.428245 O\n0.630126 0.400174 0.928245 O\n0.869874 0.900174 0.928245 O\n0.599826 0.630126 0.428245 O\n0.099826 0.869874 0.428245 O\n0.369874 0.599826 0.928245 O\n0.130126 0.099826 0.928245 O\n0.623520 0.186780 0.424356 O\n0.123520 0.313220 0.424356 O\n0.813220 0.623520 0.924356 O\n0.686780 0.123520 0.924356 O\n0.376480 0.813220 0.424356 O\n0.876480 0.686780 0.424356 O\n0.186780 0.376480 0.924356 O\n0.313220 0.876480 0.924356 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Na",
"Zn",
"H",
"O"
],
"chemical_system": "H-Na-O-Zn",
"density": 2.8542518943485105,
"density_atomic": 0.09862923179230149,
"volume": 648.8948442260454,
"volume_molar": 6.1058376411992485,
"formula_full": "Na8 Zn8 H24 O24",
"formula_reduced": "NaZn(HO)3",
"formula_anonymous": "ABC3D3",
"energy": -318.57279978,
"energy_per_atom": -4.9776999965625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.08479978,
"band_gap": 2.9858,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.265000Z",
"spacegroup": 106
},
{
"id": "mp-530748",
"created_at": "2022-09-04T14:44:18.893548Z",
"structure_string": "Mg8 Al16 O32\n1.0\n2.878852 4.996302 0.000000\n-2.878852 4.996302 0.000000\n0.000000 3.362949 18.911582\nMg Al O\n8 16 32\ndirect\n0.844327 0.844327 0.966334 Mg\n0.594918 0.594918 0.714308 Mg\n0.250933 0.250933 0.747392 Mg\n0.873036 0.873036 0.375872 Mg\n0.094297 0.094297 0.222419 Mg\n0.654056 0.654056 0.533240 Mg\n0.500187 0.500187 0.998685 Mg\n0.403585 0.403585 0.278491 Mg\n0.379615 0.379615 0.875299 Al\n0.865605 0.379493 0.875311 Al\n0.379493 0.865605 0.875311 Al\n0.126007 0.126007 0.625087 Al\n0.623428 0.125516 0.624913 Al\n0.348698 0.348698 0.468844 Al\n0.125516 0.623428 0.624913 Al\n0.382121 0.871598 0.374842 Al\n0.904618 0.904618 0.786298 Al\n0.999825 0.999825 0.502953 Al\n0.871598 0.382121 0.374842 Al\n0.627344 0.627344 0.125296 Al\n0.119160 0.627723 0.125677 Al\n0.748647 0.748647 0.251069 Al\n0.627723 0.119160 0.125677 Al\n0.155875 0.155875 0.032715 Al\n0.676669 0.217343 0.929189 O\n0.560485 0.560485 0.819016 O\n0.217343 0.676669 0.929189 O\n0.676546 0.676546 0.929236 O\n0.427594 0.969041 0.676135 O\n0.067848 0.067848 0.817916 O\n0.546380 0.068043 0.818004 O\n0.188838 0.188838 0.933424 O\n0.969041 0.427594 0.676135 O\n0.312092 0.312092 0.563932 O\n0.427326 0.427326 0.676000 O\n0.068043 0.546380 0.818004 O\n0.189428 0.706784 0.441034 O\n0.831293 0.831293 0.566993 O\n0.268746 0.832664 0.567947 O\n0.936957 0.936957 0.688034 O\n0.706784 0.189428 0.441034 O\n0.067674 0.067674 0.326922 O\n0.832664 0.268746 0.567947 O\n0.182353 0.182353 0.438633 O\n0.918495 0.475180 0.183969 O\n0.574327 0.574327 0.315765 O\n0.680617 0.680617 0.429426 O\n0.810021 0.810021 0.071870 O\n0.475180 0.918495 0.183969 O\n0.026137 0.565494 0.312228 O\n0.920495 0.920495 0.185000 O\n0.565494 0.026137 0.312228 O\n0.313895 0.313895 0.067540 O\n0.804418 0.314102 0.067430 O\n0.442103 0.442103 0.172632 O\n0.314102 0.804418 0.067430 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O",
"density": 3.473868256655825,
"density_atomic": 0.10293478251094784,
"volume": 544.03379143531,
"volume_molar": 5.85044298253557,
"formula_full": "Mg8 Al16 O32",
"formula_reduced": "MgAl2O4",
"formula_anonymous": "AB2C4",
"energy": -418.50914092,
"energy_per_atom": -7.473377516428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.52514092,
"band_gap": 4.1392,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002666,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.938000Z",
"spacegroup": 8
}
]
}