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=band_gap&page=111",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=109",
"results": [
{
"id": "mp-4158",
"created_at": "2022-09-04T14:40:24.060592Z",
"structure_string": "Nd2 Cu1 O4\n1.0\n-1.986927 1.986927 6.173565\n1.986927 -1.986927 6.173565\n1.986927 1.986927 -6.173565\nNd Cu O\n2 1 4\ndirect\n0.649915 0.649915 0.000000 Nd\n0.350085 0.350085 0.000000 Nd\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Nd",
"Cu",
"O"
],
"chemical_system": "Cu-Nd-O",
"density": 7.086167303782593,
"density_atomic": 0.07180227436094375,
"volume": 97.48994808732121,
"volume_molar": 8.387117000956302,
"formula_full": "Nd2 Cu1 O4",
"formula_reduced": "Nd2CuO4",
"formula_anonymous": "AB2C4",
"energy": -54.22891453,
"energy_per_atom": -7.7469877899999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.48091453,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0084899,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.595000Z",
"spacegroup": 139
},
{
"id": "mp-1017532",
"created_at": "2022-09-04T14:40:24.065818Z",
"structure_string": "V2 N2\n1.0\n1.377165 -2.385320 0.000000\n1.377165 2.385320 0.000000\n0.000000 0.000000 5.309682\nV N\n2 2\ndirect\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
"nsites": 4,
"nelements": 2,
"elements": [
"V",
"N"
],
"chemical_system": "N-V",
"density": 6.183225406111574,
"density_atomic": 0.1146644672501474,
"volume": 34.88439004625348,
"volume_molar": 5.251967679632034,
"formula_full": "V2 N2",
"formula_reduced": "VN",
"formula_anonymous": "AB",
"energy": -39.77703883,
"energy_per_atom": -9.9442597075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.05503883,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.614000Z",
"spacegroup": 194
},
{
"id": "mp-1520145",
"created_at": "2022-09-04T14:40:41.586510Z",
"structure_string": "Na1 La1 Mn4 O12\n1.0\n0.000000 -3.782834 -3.774787\n0.000000 -3.782834 3.774787\n-7.704807 0.000000 0.000000\nNa La Mn O\n1 1 4 12\ndirect\n0.006390 0.993610 0.500000 Na\n0.488030 0.511970 0.000000 La\n0.496604 0.002971 0.261021 Mn\n0.496604 0.002971 0.738979 Mn\n0.997029 0.503396 0.738979 Mn\n0.997029 0.503396 0.261021 Mn\n0.286899 0.287288 0.242082 O\n0.712712 0.713101 0.242082 O\n0.712712 0.713101 0.757918 O\n0.286899 0.287288 0.757918 O\n0.224529 0.775471 0.207708 O\n0.786522 0.213478 0.283185 O\n0.786522 0.213478 0.716815 O\n0.224529 0.775471 0.792292 O\n0.531470 0.028101 0.000000 O\n0.446883 0.956262 0.500000 O\n0.971899 0.468530 0.000000 O\n0.043738 0.553117 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Na",
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-Na-O",
"density": 4.328996114477209,
"density_atomic": 0.08180333517529437,
"volume": 220.0399282184307,
"volume_molar": 7.361730114176032,
"formula_full": "Na1 La1 Mn4 O12",
"formula_reduced": "NaLaMn4O12",
"formula_anonymous": "ABC4D12",
"energy": -132.63700071,
"energy_per_atom": -7.368722261666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.72100071,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.044000Z",
"spacegroup": 38
},
{
"id": "mp-1187047",
"created_at": "2022-09-04T14:40:29.681495Z",
"structure_string": "Sn6 Hg2\n1.0\n3.422706 -5.928300 0.000000\n3.422706 5.928300 0.000000\n0.000000 0.000000 5.381263\nSn Hg\n6 2\ndirect\n0.166323 0.332646 0.250000 Sn\n0.667354 0.833677 0.250000 Sn\n0.166323 0.833677 0.250000 Sn\n0.833677 0.667354 0.750000 Sn\n0.332646 0.166323 0.750000 Sn\n0.833677 0.166323 0.750000 Sn\n0.333333 0.666667 0.750000 Hg\n0.666667 0.333333 0.250000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sn",
"Hg"
],
"chemical_system": "Hg-Sn",
"density": 8.466461424217144,
"density_atomic": 0.03663329677637984,
"volume": 218.38056369412496,
"volume_molar": 16.438981172677074,
"formula_full": "Sn6 Hg2",
"formula_reduced": "Sn3Hg",
"formula_anonymous": "AB3",
"energy": -24.14901045,
"energy_per_atom": -3.01862630625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.14901045,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.031000Z",
"spacegroup": 194
},
{
"id": "mp-1212203",
"created_at": "2022-09-04T14:40:41.561894Z",
"structure_string": "Ho10 Sb2 Pd4\n1.0\n-3.864213 3.864213 6.811971\n3.864213 -3.864213 6.811971\n3.864213 3.864213 -6.811971\nHo Sb Pd\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ho\n0.799161 0.299161 0.813468 Ho\n0.200839 0.700839 0.186532 Ho\n0.485693 0.985693 0.186532 Ho\n0.299161 0.485693 0.500000 Ho\n0.014307 0.200839 0.500000 Ho\n0.514307 0.014307 0.813468 Ho\n0.700839 0.514307 0.500000 Ho\n0.985693 0.799161 0.500000 Ho\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n0.137338 0.637338 0.774676 Pd\n0.862662 0.362662 0.225324 Pd\n0.637338 0.862662 0.500000 Pd\n0.362662 0.137338 0.500000 Pd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ho",
"Sb",
"Pd"
],
"chemical_system": "Ho-Pd-Sb",
"density": 9.462413030659597,
"density_atomic": 0.039324669964368564,
"volume": 406.8692760676018,
"volume_molar": 15.313900321239982,
"formula_full": "Ho10 Sb2 Pd4",
"formula_reduced": "Ho5SbPd2",
"formula_anonymous": "AB2C5",
"energy": -87.24541882,
"energy_per_atom": -5.45283867625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.24541882,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014735,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.311000Z",
"spacegroup": 140
},
{
"id": "mp-1195689",
"created_at": "2022-09-04T14:40:41.556839Z",
"structure_string": "Y10 Ge20 Os8\n1.0\n13.204189 0.000000 0.000000\n0.000000 13.204189 0.000000\n0.000000 0.000000 4.288046\nY Ge Os\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Y\n0.672036 0.172036 0.500000 Y\n0.327964 0.827964 0.500000 Y\n0.172036 0.327964 0.500000 Y\n0.827964 0.672036 0.500000 Y\n0.883301 0.383301 0.500000 Y\n0.116699 0.616699 0.500000 Y\n0.383301 0.116699 0.500000 Y\n0.616699 0.883301 0.500000 Y\n0.567487 0.067487 0.000000 Ge\n0.432513 0.932513 0.000000 Ge\n0.067487 0.432513 0.000000 Ge\n0.932513 0.567487 0.000000 Ge\n0.663502 0.697723 0.000000 Ge\n0.336498 0.302277 0.000000 Ge\n0.163502 0.802277 0.000000 Ge\n0.836498 0.197723 0.000000 Ge\n0.302277 0.663502 0.000000 Ge\n0.697723 0.336498 0.000000 Ge\n0.197723 0.163502 0.000000 Ge\n0.802277 0.836498 0.000000 Ge\n0.658317 0.507997 0.500000 Ge\n0.341683 0.492003 0.500000 Ge\n0.158317 0.992003 0.500000 Ge\n0.841683 0.007997 0.500000 Ge\n0.492003 0.658317 0.500000 Ge\n0.507997 0.341683 0.500000 Ge\n0.007997 0.158317 0.500000 Ge\n0.992003 0.841683 0.500000 Ge\n0.747351 0.518341 0.000000 Os\n0.252649 0.481659 0.000000 Os\n0.247351 0.981659 0.000000 Os\n0.752649 0.018341 0.000000 Os\n0.481659 0.747351 0.000000 Os\n0.518341 0.252649 0.000000 Os\n0.018341 0.247351 0.000000 Os\n0.981659 0.752649 0.000000 Os\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Y",
"Ge",
"Os"
],
"chemical_system": "Ge-Os-Y",
"density": 8.581622911323853,
"density_atomic": 0.05082772797322361,
"volume": 747.6234235773563,
"volume_molar": 11.848140769094584,
"formula_full": "Y10 Ge20 Os8",
"formula_reduced": "Y5(Ge5Os2)2",
"formula_anonymous": "A4B5C10",
"energy": -267.92733239,
"energy_per_atom": -7.050719273421053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.92733239,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0185896,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.608000Z",
"spacegroup": 127
},
{
"id": "mp-849713",
"created_at": "2022-09-04T14:40:25.662239Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.612823 -0.007969 -0.016937\n-0.008804 5.635948 0.007441\n-0.049992 0.021101 15.378451\nMn O F\n12 14 10\ndirect\n0.035326 0.175856 0.406024 Mn\n0.022080 0.834429 0.245210 Mn\n0.990415 0.153233 0.079054 Mn\n0.010073 0.169318 0.746755 Mn\n0.982024 0.851152 0.580681 Mn\n0.051053 0.853802 0.913253 Mn\n0.495758 0.347423 0.586300 Mn\n0.487622 0.354010 0.925609 Mn\n0.497696 0.365969 0.255736 Mn\n0.497727 0.653391 0.085614 Mn\n0.517034 0.622877 0.419587 Mn\n0.485621 0.638409 0.756011 Mn\n0.237156 0.113984 0.299167 O\n0.202912 0.110308 0.635488 O\n0.235388 0.115614 0.971649 O\n0.208320 0.888540 0.133672 O\n0.227889 0.891033 0.804497 O\n0.286345 0.599441 0.314305 O\n0.290489 0.385891 0.475895 O\n0.282276 0.395975 0.816845 O\n0.287155 0.614934 0.976530 O\n0.716448 0.378758 0.030949 O\n0.715267 0.616875 0.194954 O\n0.729255 0.384040 0.358112 O\n0.728397 0.612081 0.528865 O\n0.712984 0.385704 0.695445 O\n0.256637 0.878907 0.467247 F\n0.243700 0.384755 0.150295 F\n0.227854 0.619791 0.640985 F\n0.763508 0.616434 0.868210 F\n0.740984 0.126791 0.192276 F\n0.777667 0.105725 0.515394 F\n0.782491 0.868078 0.360244 F\n0.777317 0.879835 0.013662 F\n0.767779 0.128708 0.859640 F\n0.729355 0.877928 0.695841 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.457625253996057,
"density_atomic": 0.09004576157918115,
"volume": 399.79671856452273,
"volume_molar": 6.687866984949059,
"formula_full": "Mn12 O14 F10",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -277.89817182,
"energy_per_atom": -7.719393661666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.64417182,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0002464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.258000Z",
"spacegroup": 1
},
{
"id": "mp-755767",
"created_at": "2022-09-04T14:40:41.549435Z",
"structure_string": "Li8 Co10 Ni2 O24\n1.0\n2.462009 4.276651 0.002171\n-2.432673 4.251652 9.987019\n7.331179 -4.220527 0.000107\nLi Co Ni O\n8 10 2 24\ndirect\n0.033984 0.751752 0.127731 Li\n0.538120 0.751302 0.627248 Li\n0.466021 0.248249 0.875984 Li\n0.961872 0.248701 0.375954 Li\n0.538128 0.751301 0.124044 Li\n0.033978 0.751753 0.624010 Li\n0.961877 0.248699 0.872749 Li\n0.466018 0.248245 0.372263 Li\n0.749999 0.500000 0.750002 Co\n0.499766 0.000140 0.164286 Co\n0.000227 0.999862 0.664142 Co\n0.499773 0.000137 0.835857 Co\n0.000235 0.999858 0.335714 Co\n0.250000 0.500001 0.250000 Co\n0.250003 0.499998 0.913634 Co\n0.749997 0.500001 0.417052 Co\n0.750003 0.500000 0.082950 Co\n0.249996 0.500002 0.586370 Co\n0.999874 0.000242 0.000121 Ni\n0.500128 0.999756 0.499878 Ni\n0.874953 0.595382 0.297688 O\n0.370464 0.596638 0.798325 O\n0.129534 0.403362 0.701678 O\n0.625048 0.404619 0.202313 O\n0.280161 0.098746 0.049366 O\n0.780622 0.098174 0.549078 O\n0.719377 0.901826 0.950922 O\n0.219838 0.901253 0.450634 O\n0.284671 0.101066 0.717791 O\n0.784649 0.101354 0.218377 O\n0.215339 0.898923 0.116718 O\n0.715354 0.898640 0.617020 O\n0.784647 0.101360 0.882980 O\n0.284661 0.101076 0.383282 O\n0.715354 0.898646 0.281622 O\n0.215329 0.898934 0.782208 O\n0.134609 0.394240 0.015949 O\n0.631736 0.397671 0.531319 O\n0.631747 0.397674 0.866357 O\n0.134626 0.394249 0.378275 O\n0.365376 0.605753 0.121727 O\n0.868251 0.602326 0.633646 O\n0.868264 0.602330 0.968683 O\n0.365390 0.605759 0.484052 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.566023348391223,
"density_atomic": 0.10555262677643677,
"volume": 416.853671422059,
"volume_molar": 5.705344285514611,
"formula_full": "Li8 Co10 Ni2 O24",
"formula_reduced": "Li4Co5NiO12",
"formula_anonymous": "AB4C5D12",
"energy": -281.82371794,
"energy_per_atom": -6.405084498636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.87371794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999914,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.927000Z",
"spacegroup": 12
},
{
"id": "mp-1246673",
"created_at": "2022-09-04T14:40:41.534636Z",
"structure_string": "Ba6 Ir4 N8\n1.0\n7.740026 -0.108779 -0.145038\n-5.984889 7.647966 0.000000\n-0.212796 -0.166523 5.824014\nBa Ir N\n6 4 8\ndirect\n0.241282 0.968390 0.059626 Ba\n0.758718 0.727108 0.440374 Ba\n0.758718 0.031610 0.940374 Ba\n0.241282 0.272892 0.559626 Ba\n0.000000 0.587405 0.750000 Ba\n0.000000 0.412595 0.250000 Ba\n0.527326 0.145838 0.581381 Ir\n0.472674 0.618514 0.918619 Ir\n0.472674 0.854162 0.418619 Ir\n0.527326 0.381486 0.081381 Ir\n0.235028 0.927579 0.553177 N\n0.764972 0.692551 0.946823 N\n0.764972 0.072421 0.446823 N\n0.235028 0.307449 0.053177 N\n0.638015 0.267077 0.908681 N\n0.361985 0.629061 0.591319 N\n0.361985 0.732923 0.091319 N\n0.638015 0.370939 0.408681 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Ir",
"N"
],
"chemical_system": "Ba-Ir-N",
"density": 8.312294314922845,
"density_atomic": 0.05285055915639148,
"volume": 340.582962362531,
"volume_molar": 11.394658554471912,
"formula_full": "Ba6 Ir4 N8",
"formula_reduced": "Ba3(IrN2)2",
"formula_anonymous": "A2B3C4",
"energy": -117.12212764,
"energy_per_atom": -6.506784868888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.23412764,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.401000Z",
"spacegroup": 15
},
{
"id": "mp-686094",
"created_at": "2022-09-04T14:40:41.647765Z",
"structure_string": "Ti36 Cu12 S72\n1.0\n6.113977 -0.000172 3.530844\n2.037826 5.764340 3.530851\n0.039785 0.028205 63.486284\nTi Cu S\n36 12 72\ndirect\n0.002187 0.497090 0.055956 Ti\n0.497091 0.002186 0.055956 Ti\n0.495837 0.495835 0.001391 Ti\n0.007455 0.499601 0.165933 Ti\n0.497090 0.497089 0.055956 Ti\n0.499600 0.007454 0.165933 Ti\n0.500740 0.500738 0.110862 Ti\n0.009383 0.496911 0.277425 Ti\n0.499610 0.499612 0.165929 Ti\n0.496912 0.009381 0.277425 Ti\n0.497108 0.497112 0.223180 Ti\n0.006288 0.499690 0.388258 Ti\n0.496855 0.496855 0.277424 Ti\n0.499690 0.006287 0.388258 Ti\n0.496855 0.496853 0.334383 Ti\n0.999892 0.500112 0.499987 Ti\n0.499693 0.499694 0.388259 Ti\n0.500112 0.999892 0.499986 Ti\n0.500003 0.500002 0.444454 Ti\n0.000017 0.499978 0.611115 Ti\n0.500137 0.500137 0.499991 Ti\n0.499979 0.000016 0.611114 Ti\n0.499946 0.499946 0.555570 Ti\n-0.000089 0.500007 0.722230 Ti\n0.499971 0.499971 0.611113 Ti\n0.500006 -0.000088 0.722230 Ti\n0.500050 0.500049 0.666648 Ti\n0.002946 0.497351 0.833598 Ti\n0.500006 0.500007 0.722226 Ti\n0.497350 0.002947 0.833598 Ti\n0.500041 0.500040 0.777757 Ti\n0.009571 0.496789 0.944095 Ti\n0.497309 0.497308 0.833600 Ti\n0.496790 0.009571 0.944095 Ti\n0.496725 0.496725 0.889984 Ti\n0.496765 0.496765 0.944101 Ti\n0.125044 0.125046 0.458321 Cu\n0.875052 0.875051 0.208305 Cu\n0.124948 0.124948 0.569464 Cu\n0.875094 0.875087 0.319411 Cu\n0.124969 0.124973 0.680571 Cu\n0.875181 0.875178 0.430488 Cu\n0.124973 0.124973 0.791685 Cu\n0.875007 0.874999 0.541662 Cu\n0.875011 0.875010 0.652773 Cu\n0.875003 0.874997 0.763879 Cu\n0.874861 0.874861 0.875028 Cu\n0.874869 0.874870 0.986150 Cu\n0.255111 0.255112 0.028187 S\n0.254649 0.254648 0.081799 S\n0.255059 0.736119 0.028194 S\n0.736122 0.255056 0.028193 S\n0.254094 0.254087 0.139514 S\n0.264626 0.745571 0.082699 S\n0.254622 0.254614 0.192912 S\n0.745572 0.264627 0.082699 S\n0.254035 0.736185 0.139526 S\n0.745171 0.745169 0.029383 S\n0.745485 0.745486 0.082710 S\n0.736183 0.254029 0.139526 S\n0.254462 0.254474 0.250503 S\n0.265035 0.744567 0.193986 S\n0.254398 0.254401 0.304105 S\n0.744561 0.265038 0.193986 S\n0.254439 0.736527 0.250513 S\n0.744650 0.744658 0.140652 S\n0.744519 0.744524 0.193990 S\n0.736525 0.254443 0.250513 S\n0.254211 0.254210 0.361692 S\n0.265329 0.744824 0.305006 S\n0.254628 0.254627 0.415134 S\n0.744827 0.265325 0.305006 S\n0.254224 0.736356 0.361700 S\n0.744749 0.744746 0.251744 S\n0.744773 0.744769 0.305013 S\n0.736353 0.254221 0.361701 S\n0.264968 0.744615 0.416193 S\n0.254792 0.254793 0.472748 S\n0.744612 0.264970 0.416193 S\n0.254775 0.254772 0.526183 S\n0.744957 0.744963 0.362778 S\n0.254805 0.735700 0.472751 S\n0.744634 0.744638 0.416197 S\n0.735699 0.254804 0.472751 S\n0.254713 0.254713 0.583874 S\n0.264338 0.745215 0.527245 S\n0.254702 0.735689 0.583877 S\n0.745211 0.264337 0.527245 S\n0.254722 0.254725 0.637310 S\n0.745193 0.745192 0.473820 S\n0.745263 0.745266 0.527236 S\n0.735688 0.254702 0.583877 S\n0.264215 0.745281 0.638360 S\n0.254691 0.254693 0.694979 S\n0.745278 0.264218 0.638360 S\n0.254784 0.254785 0.748407 S\n0.254728 0.735794 0.694971 S\n0.745203 0.745205 0.584930 S\n0.745298 0.745297 0.638358 S\n0.735795 0.254727 0.694971 S\n0.264202 0.745263 0.749472 S\n0.254982 0.254980 0.806009 S\n0.254730 0.254728 0.859543 S\n0.745261 0.264205 0.749472 S\n0.255015 0.735948 0.806007 S\n0.745269 0.745270 0.696029 S\n0.745267 0.745264 0.749472 S\n0.735948 0.255014 0.806007 S\n0.264998 0.745479 0.860450 S\n0.254577 0.254577 0.917141 S\n0.745483 0.264994 0.860450 S\n0.254565 0.254566 0.970717 S\n0.745027 0.745028 0.807212 S\n0.254563 0.736580 0.917146 S\n0.745454 0.745452 0.860454 S\n0.736581 0.254562 0.917146 S\n0.265732 0.745081 0.971570 S\n0.745080 0.265733 0.971570 S\n0.744867 0.744867 0.918369 S\n0.744992 0.744992 0.971585 S\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Ti",
"Cu",
"S"
],
"chemical_system": "Cu-S-Ti",
"density": 3.5601292395239934,
"density_atomic": 0.0536611112653254,
"volume": 2236.256334809475,
"volume_molar": 11.22254201972029,
"formula_full": "Ti36 Cu12 S72",
"formula_reduced": "Ti3CuS6",
"formula_anonymous": "AB3C6",
"energy": -809.70369223,
"energy_per_atom": -6.747530768583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -773.48769223,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.1906221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.898000Z",
"spacegroup": 156
},
{
"id": "mp-1516331",
"created_at": "2022-09-04T14:40:41.633148Z",
"structure_string": "Sr1 Dy1 Ni4 O12\n1.0\n3.770179 -3.835246 0.000000\n3.770179 3.835246 0.000000\n0.000000 0.000000 7.593852\nSr Dy Ni O\n1 1 4 12\ndirect\n-0.000000 -0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Dy\n-0.000000 0.500000 0.249748 Ni\n-0.000000 0.500000 0.750252 Ni\n0.500000 -0.000000 0.249748 Ni\n0.500000 -0.000000 0.750252 Ni\n0.253245 0.253245 0.265676 O\n0.253245 0.253245 0.734324 O\n0.746755 0.746755 0.265676 O\n0.746755 0.746755 0.734324 O\n0.723320 0.276680 0.270794 O\n0.723320 0.276680 0.729206 O\n0.276680 0.723320 0.729206 O\n0.276680 0.723320 0.270794 O\n-0.000000 0.500000 0.000000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.000000 O\n0.500000 -0.000000 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sr",
"Dy",
"Ni",
"O"
],
"chemical_system": "Dy-Ni-O-Sr",
"density": 5.118203691319265,
"density_atomic": 0.08196438507352205,
"volume": 219.6075769232454,
"volume_molar": 7.347265223301732,
"formula_full": "Sr1 Dy1 Ni4 O12",
"formula_reduced": "SrDy(NiO3)4",
"formula_anonymous": "ABC4D12",
"energy": -108.09088546,
"energy_per_atom": -6.005049192222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.68288546,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9886942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.556000Z",
"spacegroup": 65
},
{
"id": "mp-1222768",
"created_at": "2022-09-04T14:40:41.518544Z",
"structure_string": "La1 Y1 Mn2 Si2\n1.0\n4.167272 0.000000 0.000000\n0.000000 4.167272 0.000000\n0.000000 0.000000 6.676994\nLa Y Mn Si\n1 1 2 2\ndirect\n0.500000 0.500000 0.320324 La\n0.000000 0.000000 0.697304 Y\n0.500000 0.000000 0.994620 Mn\n0.000000 0.500000 0.994620 Mn\n0.500000 0.500000 0.828748 Si\n0.000000 0.000000 0.164384 Si\n",
"nsites": 6,
"nelements": 4,
"elements": [
"La",
"Y",
"Mn",
"Si"
],
"chemical_system": "La-Mn-Si-Y",
"density": 5.64033032102213,
"density_atomic": 0.051744782808364274,
"volume": 115.9537188941516,
"volume_molar": 11.638160280434208,
"formula_full": "La1 Y1 Mn2 Si2",
"formula_reduced": "LaY(MnSi)2",
"formula_anonymous": "ABC2D2",
"energy": -43.32930229,
"energy_per_atom": -7.221550381666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.47130229,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7176905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.247000Z",
"spacegroup": 99
}
]
}