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=12117",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12115",
"results": [
{
"id": "mp-27313",
"created_at": "2022-09-04T14:40:54.509499Z",
"structure_string": "Nb4 Se4 F36\n1.0\n6.276681 -6.645826 0.000000\n6.276681 6.645826 0.000000\n-0.760000 0.000000 9.109672\nNb Se F\n4 4 36\ndirect\n0.001084 0.785002 0.331819 Nb\n0.331819 0.001084 0.785002 Nb\n0.785002 0.331819 0.001084 Nb\n0.396037 0.396037 0.396037 Nb\n0.447214 0.939830 0.245537 Se\n0.245537 0.447214 0.939830 Se\n0.939830 0.245537 0.447214 Se\n0.880156 0.880156 0.880156 Se\n0.908253 0.425476 0.500537 F\n0.425476 0.500537 0.908253 F\n0.500537 0.908253 0.425476 F\n0.829138 0.123643 0.948865 F\n0.123643 0.948865 0.829138 F\n0.948865 0.829138 0.123643 F\n0.851725 0.289586 0.205737 F\n0.289586 0.205737 0.851725 F\n0.446868 0.352615 0.591176 F\n0.591176 0.446868 0.352615 F\n0.352615 0.591176 0.446868 F\n0.422484 0.187413 0.328022 F\n0.328022 0.422484 0.187413 F\n0.187413 0.328022 0.422484 F\n0.800625 0.743611 0.360590 F\n0.360590 0.800625 0.743611 F\n0.743611 0.360590 0.800625 F\n0.038145 0.591110 0.267622 F\n0.267622 0.038145 0.591110 F\n0.591110 0.267622 0.038145 F\n0.471600 0.760475 0.183506 F\n0.183506 0.471600 0.760475 F\n0.760475 0.183506 0.471600 F\n0.623957 0.998402 0.205831 F\n0.205831 0.623957 0.998402 F\n0.998402 0.205831 0.623957 F\n0.061077 0.760804 0.529428 F\n0.529428 0.061077 0.760804 F\n0.760804 0.529428 0.061077 F\n0.974748 0.998413 0.378734 F\n0.378734 0.974748 0.998413 F\n0.998413 0.378734 0.974748 F\n0.919565 0.701681 0.827959 F\n0.827959 0.919565 0.701681 F\n0.701681 0.827959 0.919565 F\n0.205737 0.851725 0.289586 F\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Nb",
"Se",
"F"
],
"chemical_system": "F-Nb-Se",
"density": 2.996429249867315,
"density_atomic": 0.05789498118568391,
"volume": 759.9967924487413,
"volume_molar": 10.401835593806421,
"formula_full": "Nb4 Se4 F36",
"formula_reduced": "NbSeF9",
"formula_anonymous": "ABC9",
"energy": -246.06483468,
"energy_per_atom": -5.592382606363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.43283468,
"band_gap": 5.0491,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000213,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.491000Z",
"spacegroup": 146
},
{
"id": "mp-23729",
"created_at": "2022-09-04T14:40:54.524649Z",
"structure_string": "Na1 Be1 H3\n1.0\n3.342892 0.000000 0.000000\n0.000000 3.342892 0.000000\n0.000000 0.000000 3.342892\nNa Be H\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Be\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.000000 H\n0.000000 0.000000 0.500000 H\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Na",
"Be",
"H"
],
"chemical_system": "Be-H-Na",
"density": 1.5569324381376954,
"density_atomic": 0.13384525103761488,
"volume": 37.356573813701,
"volume_molar": 4.4993309163487485,
"formula_full": "Na1 Be1 H3",
"formula_reduced": "NaBeH3",
"formula_anonymous": "ABC3",
"energy": -16.00250663,
"energy_per_atom": -3.200501326,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.46550663,
"band_gap": 0.9148,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.830000Z",
"spacegroup": 221
},
{
"id": "mp-567777",
"created_at": "2022-09-04T14:40:54.531638Z",
"structure_string": "La18 Sb32 Br6\n1.0\n10.742836 -18.607139 0.000000\n10.742836 18.607139 0.000000\n0.000000 0.000000 4.353483\nLa Sb Br\n18 32 6\ndirect\n0.232882 0.541908 0.750000 La\n0.094552 0.848956 0.250000 La\n0.992739 0.394170 0.750000 La\n0.767118 0.458092 0.250000 La\n0.401430 0.007261 0.750000 La\n0.245596 0.094552 0.750000 La\n0.309026 0.767118 0.750000 La\n0.541908 0.309026 0.250000 La\n0.598570 0.992739 0.250000 La\n0.605830 0.598570 0.750000 La\n0.007261 0.605830 0.250000 La\n0.848956 0.754404 0.750000 La\n0.151044 0.245596 0.250000 La\n0.754404 0.905448 0.250000 La\n0.690974 0.232882 0.250000 La\n0.458092 0.690974 0.750000 La\n0.394170 0.401430 0.250000 La\n0.905448 0.151044 0.750000 La\n0.484449 0.588076 0.250000 Sb\n0.724391 0.010026 0.750000 Sb\n0.773833 0.131116 0.250000 Sb\n0.226167 0.868884 0.750000 Sb\n0.250251 0.428335 0.250000 Sb\n0.275609 0.989974 0.250000 Sb\n0.714365 0.724391 0.250000 Sb\n0.642717 0.773833 0.750000 Sb\n0.137179 0.628494 0.750000 Sb\n0.588076 0.103627 0.750000 Sb\n0.821916 0.250251 0.750000 Sb\n0.371506 0.508685 0.750000 Sb\n0.285635 0.275609 0.750000 Sb\n0.749749 0.571665 0.750000 Sb\n0.103627 0.515551 0.250000 Sb\n0.010026 0.285635 0.250000 Sb\n0.491315 0.862821 0.750000 Sb\n0.131116 0.357283 0.750000 Sb\n0.571665 0.821916 0.250000 Sb\n0.357283 0.226167 0.250000 Sb\n0.411924 0.896373 0.250000 Sb\n0.428335 0.178084 0.750000 Sb\n0.515551 0.411924 0.750000 Sb\n0.628494 0.491315 0.250000 Sb\n0.862821 0.371506 0.250000 Sb\n0.989974 0.714365 0.750000 Sb\n0.178084 0.749749 0.250000 Sb\n0.896373 0.484449 0.750000 Sb\n0.666667 0.333333 0.750000 Sb\n0.508685 0.137179 0.250000 Sb\n0.333333 0.666667 0.250000 Sb\n0.868884 0.642717 0.250000 Sb\n0.050567 0.149351 0.750000 Br\n0.098784 0.949433 0.750000 Br\n0.949433 0.850649 0.250000 Br\n0.850649 0.901216 0.750000 Br\n0.901216 0.050567 0.250000 Br\n0.149351 0.098784 0.250000 Br\n",
"nsites": 56,
"nelements": 3,
"elements": [
"La",
"Sb",
"Br"
],
"chemical_system": "Br-La-Sb",
"density": 6.560278111615265,
"density_atomic": 0.03217530190595456,
"volume": 1740.4654092658661,
"volume_molar": 18.71665657591081,
"formula_full": "La18 Sb32 Br6",
"formula_reduced": "La9Sb16Br3",
"formula_anonymous": "A3B9C16",
"energy": -299.91439513,
"energy_per_atom": -5.35561419875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.56639513,
"band_gap": 0.1287000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0420744,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.108000Z",
"spacegroup": 176
},
{
"id": "mp-568370",
"created_at": "2022-09-04T14:40:54.536306Z",
"structure_string": "La3 Si4 Ni4\n1.0\n-2.059472 2.086127 11.796514\n2.059472 -2.086127 11.796514\n2.059472 2.086127 -11.796514\nLa Si Ni\n3 4 4\ndirect\n0.850010 0.350010 0.500000 La\n0.000000 0.000000 0.000000 La\n0.149990 0.649990 0.500000 La\n0.700891 0.200891 0.500000 Si\n0.448239 0.448239 0.000000 Si\n0.551761 0.551761 0.000000 Si\n0.299109 0.799109 0.500000 Si\n0.248502 0.248502 0.000000 Ni\n0.751498 0.751498 0.000000 Ni\n0.599579 0.099579 0.500000 Ni\n0.400421 0.900421 0.500000 Ni\n",
"nsites": 11,
"nelements": 3,
"elements": [
"La",
"Si",
"Ni"
],
"chemical_system": "La-Ni-Si",
"density": 6.2565747453086376,
"density_atomic": 0.054260322482692906,
"volume": 202.72640295325567,
"volume_molar": 11.09860849411805,
"formula_full": "La3 Si4 Ni4",
"formula_reduced": "La3(SiNi)4",
"formula_anonymous": "A3B4C4",
"energy": -67.51692279,
"energy_per_atom": -6.137902071818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.80092279,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023455,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.737000Z",
"spacegroup": 71
},
{
"id": "mp-3263",
"created_at": "2022-09-04T14:40:54.684945Z",
"structure_string": "U2 S2 O2\n1.0\n3.791488 0.000000 0.000000\n0.000000 3.791488 0.000000\n0.000000 0.000000 6.747903\nU S O\n2 2 2\ndirect\n0.000000 0.500000 0.799454 U\n0.500000 0.000000 0.200546 U\n0.500000 0.000000 0.634013 S\n0.000000 0.500000 0.365987 S\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"S",
"O"
],
"chemical_system": "O-S-U",
"density": 9.794868118770482,
"density_atomic": 0.06185332459251485,
"volume": 97.00367829098207,
"volume_molar": 9.736163415100837,
"formula_full": "U2 S2 O2",
"formula_reduced": "USO",
"formula_anonymous": "ABC",
"energy": -57.43890188,
"energy_per_atom": -9.573150313333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.05890187999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9857283,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.224000Z",
"spacegroup": 129
},
{
"id": "mp-1200739",
"created_at": "2022-09-04T14:40:54.512174Z",
"structure_string": "H16 Au2 C4 S4 N8 Cl2\n1.0\n8.000686 4.565124 0.000000\n-8.000686 4.565124 0.000000\n0.000000 2.577751 7.174980\nH Au C S N Cl\n16 2 4 4 8 2\ndirect\n0.676828 0.522310 0.953067 H\n0.477690 0.323172 0.546933 H\n0.323172 0.477690 0.046933 H\n0.522310 0.676828 0.453067 H\n0.707957 0.685313 0.764260 H\n0.314687 0.292043 0.735740 H\n0.292043 0.314687 0.235740 H\n0.685313 0.707957 0.264260 H\n0.839559 0.401220 0.925733 H\n0.598780 0.160441 0.574267 H\n0.160441 0.598780 0.074267 H\n0.401220 0.839559 0.425733 H\n0.041398 0.516763 0.748348 H\n0.483237 0.958602 0.751652 H\n0.958602 0.483237 0.251652 H\n0.516763 0.041398 0.248348 H\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.888721 0.615358 0.728885 C\n0.384642 0.111279 0.771115 C\n0.111279 0.384642 0.271115 C\n0.615358 0.888721 0.228885 C\n0.035276 0.768501 0.516741 S\n0.231499 0.964724 0.983259 S\n0.964724 0.231499 0.483259 S\n0.768501 0.035276 0.016741 S\n0.745235 0.605685 0.819228 N\n0.394315 0.254765 0.680772 N\n0.254765 0.394315 0.180772 N\n0.605685 0.745235 0.319228 N\n0.921534 0.496780 0.801698 N\n0.503220 0.078466 0.698302 N\n0.078466 0.503220 0.198302 N\n0.496780 0.921534 0.301698 N\n0.371964 0.628036 0.750000 Cl\n0.628036 0.371964 0.250000 Cl\n",
"nsites": 36,
"nelements": 6,
"elements": [
"H",
"Au",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "Au-C-Cl-H-N-S",
"density": 2.437401536362766,
"density_atomic": 0.06868659784021279,
"volume": 524.1197137722213,
"volume_molar": 8.767563031742299,
"formula_full": "H16 Au2 C4 S4 N8 Cl2",
"formula_reduced": "H8AuC2S2N4Cl",
"formula_anonymous": "ABC2D2E4F8",
"energy": -200.90830522,
"energy_per_atom": -5.580786256111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.78030522,
"band_gap": 3.3228,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.910000Z",
"spacegroup": 15
},
{
"id": "mp-1182418",
"created_at": "2022-09-04T14:40:54.515838Z",
"structure_string": "Br4 O16\n1.0\n9.808001 0.000000 0.000000\n0.000000 5.834600 0.000000\n0.000000 2.154506 6.121691\nBr O\n4 16\ndirect\n0.440905 0.134779 0.722218 Br\n0.940905 0.865221 0.277782 Br\n0.600218 0.439685 0.152928 Br\n0.100218 0.560315 0.847072 Br\n0.682911 0.662658 0.963266 O\n0.182911 0.337342 0.036734 O\n0.742748 0.178034 0.964128 O\n0.242748 0.821966 0.035872 O\n0.796848 0.352083 0.822433 O\n0.296848 0.647917 0.177567 O\n0.676325 0.357466 0.397090 O\n0.176325 0.642534 0.602910 O\n0.854176 0.825632 0.508206 O\n0.354176 0.174368 0.491794 O\n0.572854 0.818571 0.459020 O\n0.072854 0.181429 0.540980 O\n0.460259 0.395126 0.775224 O\n0.960259 0.604874 0.224776 O\n0.516657 0.916015 0.281496 O\n0.016657 0.083985 0.718504 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Br",
"O"
],
"chemical_system": "Br-O",
"density": 2.7284231022996552,
"density_atomic": 0.0570909148354243,
"volume": 350.31843608836715,
"volume_molar": 10.548334664736053,
"formula_full": "Br4 O16",
"formula_reduced": "BrO4",
"formula_anonymous": "AB4",
"energy": -83.75108902999999,
"energy_per_atom": -4.1875544515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.17508903,
"band_gap": 0.7772999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9994394,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.875000Z",
"spacegroup": 4
},
{
"id": "mp-1188386",
"created_at": "2022-09-04T14:40:54.528648Z",
"structure_string": "Fe2 Hg2 O4 F10\n1.0\n3.883373 0.000000 0.000000\n0.000000 7.206740 0.000000\n0.000000 0.000000 9.520427\nFe Hg O F\n2 2 4 10\ndirect\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.000000 0.908603 0.212102 O\n0.000000 0.091397 0.787898 O\n0.000000 0.591397 0.712102 O\n0.000000 0.408603 0.287898 O\n0.500000 0.023188 0.295020 F\n0.500000 0.976812 0.704980 F\n0.500000 0.476812 0.795020 F\n0.500000 0.523188 0.204980 F\n0.500000 0.732096 0.486199 F\n0.500000 0.267904 0.513801 F\n0.500000 0.767904 0.986199 F\n0.500000 0.232096 0.013801 F\n0.000000 0.000000 0.500000 F\n0.000000 0.500000 0.000000 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Fe",
"Hg",
"O",
"F"
],
"chemical_system": "F-Fe-Hg-O",
"density": 4.779209355258478,
"density_atomic": 0.06755665174600389,
"volume": 266.4430449820914,
"volume_molar": 8.914208452250923,
"formula_full": "Fe2 Hg2 O4 F10",
"formula_reduced": "FeHgO2F5",
"formula_anonymous": "ABC2D5",
"energy": -79.5107725,
"energy_per_atom": -4.417265138888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.6307725,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000019,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.603000Z",
"spacegroup": 55
},
{
"id": "mp-1223221",
"created_at": "2022-09-04T14:40:54.532985Z",
"structure_string": "K1 Sr1 Bi2 O5\n1.0\n-3.131288 -3.131288 0.000000\n-3.131288 3.131288 0.000000\n0.000000 0.000000 -7.874144\nK Sr Bi O\n1 1 2 5\ndirect\n0.500000 0.500000 0.250000 K\n0.500000 0.500000 0.750000 Sr\n0.000000 0.000000 0.016498 Bi\n0.000000 0.000000 0.483502 Bi\n0.000000 0.500000 0.993629 O\n0.000000 0.500000 0.506371 O\n0.500000 0.000000 0.506371 O\n0.500000 0.000000 0.993629 O\n0.000000 0.000000 0.750000 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"K",
"Sr",
"Bi",
"O"
],
"chemical_system": "Bi-K-O-Sr",
"density": 6.717761977540448,
"density_atomic": 0.058285849917124294,
"volume": 154.41140538907734,
"volume_molar": 10.332080202249404,
"formula_full": "K1 Sr1 Bi2 O5",
"formula_reduced": "KSrBi2O5",
"formula_anonymous": "ABC2D5",
"energy": -52.4919991,
"energy_per_atom": -5.832444344444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.0569991,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.632000Z",
"spacegroup": 123
},
{
"id": "mp-1183103",
"created_at": "2022-09-04T14:40:54.533079Z",
"structure_string": "Ac6 Dy2\n1.0\n3.899308 -6.753800 0.000000\n3.899308 6.753800 0.000000\n0.000000 0.000000 6.349728\nAc Dy\n6 2\ndirect\n0.169479 0.338958 0.250000 Ac\n0.661042 0.830521 0.250000 Ac\n0.169479 0.830521 0.250000 Ac\n0.830521 0.661042 0.750000 Ac\n0.338958 0.169479 0.750000 Ac\n0.830521 0.169479 0.750000 Ac\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ac",
"Dy"
],
"chemical_system": "Ac-Dy",
"density": 8.37612839422867,
"density_atomic": 0.023920438283964236,
"volume": 334.4420325844545,
"volume_molar": 25.175712453551146,
"formula_full": "Ac6 Dy2",
"formula_reduced": "Ac3Dy",
"formula_anonymous": "AB3",
"energy": -33.39296373,
"energy_per_atom": -4.17412046625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.39296373,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.04284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.811000Z",
"spacegroup": 194
},
{
"id": "mp-1228742",
"created_at": "2022-09-04T14:40:54.535551Z",
"structure_string": "Al36 Co8 Ni4\n1.0\n-3.767595 6.014846 7.712156\n3.767595 -6.014846 7.712156\n3.767595 6.014846 -7.712156\nAl Co Ni\n36 8 4\ndirect\n0.168182 0.000000 0.168182 Al\n0.831818 0.000000 0.831818 Al\n0.599563 0.558029 0.666633 Al\n0.108604 0.441971 0.041534 Al\n0.400437 0.067070 0.958466 Al\n0.891396 0.932930 0.333367 Al\n0.400437 0.441971 0.333367 Al\n0.891396 0.558029 0.958466 Al\n0.599563 0.932930 0.041534 Al\n0.108604 0.067070 0.666633 Al\n0.243566 0.743566 0.500000 Al\n0.756434 0.256434 0.500000 Al\n0.749236 0.586685 0.162551 Al\n0.575866 0.413315 0.162551 Al\n0.250764 0.413315 0.837449 Al\n0.424134 0.586685 0.837449 Al\n0.198173 0.871547 0.326626 Al\n0.455079 0.128453 0.326626 Al\n0.801827 0.128453 0.673374 Al\n0.544921 0.871547 0.673374 Al\n0.000000 0.500000 0.500000 Al\n0.244136 0.389212 0.454637 Al\n0.065425 0.610788 0.854924 Al\n0.755864 0.210501 0.145076 Al\n0.934575 0.789499 0.545363 Al\n0.755864 0.610788 0.545363 Al\n0.934575 0.389212 0.145076 Al\n0.244136 0.789499 0.854924 Al\n0.065425 0.210501 0.454637 Al\n0.864184 0.864184 0.000000 Al\n0.135816 0.135816 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.597894 0.363017 0.765123 Al\n0.402106 0.636983 0.234877 Al\n0.402106 0.167229 0.765123 Al\n0.597894 0.832771 0.234877 Al\n0.000000 0.814651 0.814651 Co\n0.000000 0.185349 0.185349 Co\n0.698541 0.698541 0.000000 Co\n0.301459 0.301459 0.000000 Co\n0.331190 0.794547 0.125737 Co\n0.331190 0.205453 0.536643 Co\n0.668810 0.794547 0.463357 Co\n0.668810 0.205453 0.874263 Co\n0.022920 0.711468 0.311451 Ni\n0.599983 0.288532 0.311451 Ni\n0.977080 0.288532 0.688549 Ni\n0.400017 0.711468 0.688549 Ni\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Al",
"Co",
"Ni"
],
"chemical_system": "Al-Co-Ni",
"density": 3.9847988635528253,
"density_atomic": 0.06866204212442638,
"volume": 699.0762073900522,
"volume_molar": 8.77069858931218,
"formula_full": "Al36 Co8 Ni4",
"formula_reduced": "Al9Co2Ni",
"formula_anonymous": "AB2C9",
"energy": -233.98718712,
"energy_per_atom": -4.874733065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.98718712,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.885000Z",
"spacegroup": 71
},
{
"id": "mp-1182019",
"created_at": "2022-09-04T14:40:54.538272Z",
"structure_string": "H24 O12\n1.0\n5.199277 2.223072 -1.508027\n-8.137488 4.667261 5.782342\n0.855238 -6.104801 9.217123\nH O\n24 12\ndirect\n0.199948 0.656868 0.141936 H\n0.698648 0.125034 0.639204 H\n0.969427 0.310232 0.277833 H\n0.800052 0.343132 0.858064 H\n0.301352 0.874966 0.360796 H\n0.030573 0.689768 0.722167 H\n0.873307 0.409177 0.195680 H\n0.513464 0.824422 0.602789 H\n0.465989 0.140564 0.143498 H\n0.126693 0.590823 0.804320 H\n0.486536 0.175578 0.397211 H\n0.534011 0.859436 0.856502 H\n0.265533 0.254398 0.437511 H\n0.937408 0.316255 0.776155 H\n0.894776 0.938288 0.919623 H\n0.734467 0.745602 0.562489 H\n0.062592 0.683745 0.223845 H\n0.105224 0.061712 0.080377 H\n0.290760 0.384237 0.500293 H\n0.821740 0.987763 0.608195 H\n0.835711 0.083073 0.775073 H\n0.709240 0.615763 0.499707 H\n0.178260 0.012237 0.391805 H\n0.164289 0.916926 0.224927 H\n0.097827 0.612219 0.206603 O\n0.661268 0.884152 0.555947 O\n0.803957 0.300612 0.201217 O\n0.902173 0.387781 0.793397 O\n0.338732 0.115848 0.444053 O\n0.196043 0.699388 0.798783 O\n0.895573 0.156005 0.704989 O\n0.753513 0.964249 0.887372 O\n0.258465 0.342822 0.419007 O\n0.104427 0.843995 0.295011 O\n0.246487 0.035751 0.112628 O\n0.741535 0.657178 0.580993 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"H",
"O"
],
"chemical_system": "H-O",
"density": 0.6956474677751493,
"density_atomic": 0.06976222914759983,
"volume": 516.0385561050923,
"volume_molar": 8.632380062366732,
"formula_full": "H24 O12",
"formula_reduced": "H2O",
"formula_anonymous": "AB2",
"energy": -183.88321613,
"energy_per_atom": -5.107867114722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.63921613000002,
"band_gap": 4.549499999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.271000Z",
"spacegroup": 2
}
]
}