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=nsites&page=10161",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10159",
"results": [
{
"id": "mp-1194599",
"created_at": "2022-09-04T14:41:57.277764Z",
"structure_string": "K4 Ta4 V8 O32\n1.0\n5.668643 0.000000 0.000000\n0.000000 8.720383 0.000000\n0.000000 0.000000 15.190287\nK Ta V O\n4 4 8 32\ndirect\n0.250000 0.948422 0.876628 K\n0.250000 0.551578 0.376628 K\n0.750000 0.051578 0.123372 K\n0.750000 0.448422 0.623372 K\n0.250000 0.812558 0.617777 Ta\n0.250000 0.687442 0.117777 Ta\n0.750000 0.187442 0.382223 Ta\n0.750000 0.312558 0.882223 Ta\n0.250000 0.512348 0.786233 V\n0.250000 0.987652 0.286233 V\n0.750000 0.487652 0.213767 V\n0.750000 0.012348 0.713767 V\n0.250000 0.208016 0.527732 V\n0.250000 0.291984 0.027732 V\n0.750000 0.791984 0.472268 V\n0.750000 0.708016 0.972268 V\n0.008629 0.898458 0.700636 O\n0.491371 0.601542 0.200636 O\n0.508629 0.101542 0.299364 O\n0.991371 0.398458 0.799364 O\n0.991371 0.101542 0.299364 O\n0.508629 0.398458 0.799364 O\n0.491371 0.898458 0.700636 O\n0.008629 0.601542 0.200636 O\n0.999669 0.733728 0.537643 O\n0.500331 0.766272 0.037643 O\n0.499669 0.266272 0.462357 O\n0.000331 0.233728 0.962357 O\n0.000331 0.266272 0.462357 O\n0.499669 0.233728 0.962357 O\n0.500331 0.733728 0.537643 O\n0.999669 0.766272 0.037643 O\n0.250000 0.617409 0.684175 O\n0.250000 0.882591 0.184175 O\n0.750000 0.382591 0.315825 O\n0.750000 0.117409 0.815825 O\n0.250000 0.010796 0.552592 O\n0.250000 0.489204 0.052592 O\n0.750000 0.989204 0.447408 O\n0.750000 0.510796 0.947408 O\n0.250000 0.638658 0.865807 O\n0.250000 0.861342 0.365807 O\n0.750000 0.361342 0.134193 O\n0.750000 0.138658 0.634193 O\n0.750000 0.810880 0.881829 O\n0.750000 0.689120 0.381829 O\n0.250000 0.189120 0.118171 O\n0.250000 0.310880 0.618171 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Ta",
"V",
"O"
],
"chemical_system": "K-O-Ta-V",
"density": 3.9798616014383805,
"density_atomic": 0.06392350673007814,
"volume": 750.8974781794066,
"volume_molar": 9.420854812344615,
"formula_full": "K4 Ta4 V8 O32",
"formula_reduced": "KTaV2O8",
"formula_anonymous": "ABC2D8",
"energy": -411.91658798,
"energy_per_atom": -8.581595582916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.33258798,
"band_gap": 2.716,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003303,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.765000Z",
"spacegroup": 62
},
{
"id": "mp-1246961",
"created_at": "2022-09-04T14:42:02.694450Z",
"structure_string": "Li24 Cu8 N16\n1.0\n8.341621 0.000000 0.000000\n5.561080 7.864555 0.000000\n-5.561080 3.932278 6.810905\nLi Cu N\n24 8 16\ndirect\n0.235009 0.019703 0.993037 Li\n0.764991 0.754713 0.506963 Li\n0.764991 0.480297 0.758028 Li\n0.235009 0.745287 0.741972 Li\n0.248935 0.758028 0.261676 Li\n0.751065 0.741972 0.012741 Li\n0.248935 0.993037 0.487259 Li\n0.751065 0.506963 0.238324 Li\n0.725583 0.012741 0.745287 Li\n0.725583 0.261676 0.480297 Li\n0.274417 0.238324 0.754713 Li\n0.274417 0.487259 0.019703 Li\n0.764991 0.980297 0.006963 Li\n0.235009 0.245287 0.493037 Li\n0.235009 0.519703 0.241972 Li\n0.764991 0.254713 0.258028 Li\n0.751065 0.241972 0.738324 Li\n0.248935 0.258028 0.987259 Li\n0.751065 0.006963 0.512741 Li\n0.248935 0.493037 0.761676 Li\n0.274417 0.987259 0.254713 Li\n0.274417 0.738324 0.519703 Li\n0.725583 0.761676 0.245287 Li\n0.725583 0.512741 0.980297 Li\n0.243460 0.000000 0.743460 Cu\n0.756540 0.743460 0.756540 Cu\n0.756540 0.500000 0.500000 Cu\n0.243460 0.756540 0.000000 Cu\n0.756540 0.000000 0.256540 Cu\n0.243460 0.256540 0.243460 Cu\n0.243460 0.500000 0.500000 Cu\n0.756540 0.243460 0.000000 Cu\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.979039 0.750000 N\n0.500000 0.520961 0.250000 N\n0.000000 0.250000 0.729039 N\n0.000000 0.750000 0.770961 N\n0.541921 0.729039 0.520961 N\n0.458079 0.770961 0.979039 N\n0.500000 0.020961 0.250000 N\n0.500000 0.479039 0.750000 N\n0.000000 0.750000 0.270961 N\n0.000000 0.250000 0.229039 N\n0.458079 0.270961 0.479039 N\n0.541921 0.229039 0.020961 N\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Cu",
"N"
],
"chemical_system": "Cu-Li-N",
"density": 3.3412421884701162,
"density_atomic": 0.10742659408859942,
"volume": 446.8167347874056,
"volume_molar": 5.60581931419447,
"formula_full": "Li24 Cu8 N16",
"formula_reduced": "Li3CuN2",
"formula_anonymous": "AB2C3",
"energy": -221.14251626,
"energy_per_atom": -4.6071357554166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.36651626000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.399000Z",
"spacegroup": 206
},
{
"id": "mp-1218674",
"created_at": "2022-09-04T14:42:04.205453Z",
"structure_string": "Sr8 Pr4 Cu9 Hg3 O24\n1.0\n3.912508 7.822435 0.000000\n-3.912508 7.822435 0.000000\n0.000000 3.907771 12.330129\nSr Pr Cu Hg O\n8 4 9 3 24\ndirect\n0.579096 0.066506 0.221876 Sr\n0.066506 0.579096 0.221876 Sr\n0.822553 0.309928 0.221891 Sr\n0.309928 0.822553 0.221891 Sr\n0.420904 0.933494 0.778124 Sr\n0.933494 0.420904 0.778124 Sr\n0.690072 0.177447 0.778109 Sr\n0.177447 0.690072 0.778109 Sr\n0.500000 0.000000 0.500000 Pr\n0.000000 0.500000 0.500000 Pr\n0.749014 0.250986 0.500000 Pr\n0.250986 0.749014 0.500000 Pr\n0.408800 0.408800 0.365078 Cu\n0.908153 0.908153 0.367348 Cu\n0.658436 0.658436 0.363723 Cu\n0.159750 0.159750 0.363562 Cu\n0.341564 0.341564 0.636277 Cu\n0.840250 0.840250 0.636438 Cu\n0.591200 0.591200 0.634922 Cu\n0.091847 0.091847 0.632652 Cu\n0.000000 0.000000 0.000000 Cu\n0.248932 0.248932 0.999871 Hg\n0.500000 0.500000 0.000000 Hg\n0.751068 0.751068 0.000129 Hg\n0.282693 0.282693 0.370929 O\n0.782756 0.782756 0.369207 O\n0.531750 0.531750 0.370890 O\n0.032706 0.032706 0.369192 O\n0.658563 0.156694 0.369504 O\n0.156694 0.658563 0.369504 O\n0.906868 0.407820 0.370569 O\n0.407820 0.906868 0.370569 O\n0.217244 0.217244 0.630793 O\n0.717307 0.717307 0.629071 O\n0.468250 0.468250 0.629110 O\n0.967294 0.967294 0.630808 O\n0.592180 0.093132 0.629431 O\n0.093132 0.592180 0.629431 O\n0.843306 0.341437 0.630496 O\n0.341437 0.843306 0.630496 O\n0.458795 0.458795 0.164760 O\n0.962566 0.962566 0.149487 O\n0.708480 0.708480 0.164468 O\n0.209238 0.209238 0.164377 O\n0.291520 0.291520 0.835532 O\n0.790762 0.790762 0.835623 O\n0.541205 0.541205 0.835240 O\n0.037434 0.037434 0.850513 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Sr",
"Pr",
"Cu",
"Hg",
"O"
],
"chemical_system": "Cu-Hg-O-Pr-Sr",
"density": 6.209424217930659,
"density_atomic": 0.06359843366706544,
"volume": 754.7355686663221,
"volume_molar": 9.469007981431744,
"formula_full": "Sr8 Pr4 Cu9 Hg3 O24",
"formula_reduced": "Sr8Pr4Cu9(HgO8)3",
"formula_anonymous": "A3B4C8D9E24",
"energy": -292.90148961,
"energy_per_atom": -6.102114366875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.41348961,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.029000Z",
"spacegroup": 12
},
{
"id": "mp-770761",
"created_at": "2022-09-04T14:42:04.222809Z",
"structure_string": "Li8 Mn4 C4 S4 O28\n1.0\n-0.000028 6.531608 -0.000201\n0.769238 -0.000313 9.870251\n9.258490 -0.000062 0.440409\nLi Mn C S O\n8 4 4 4 28\ndirect\n0.514585 0.105764 0.169751 Li\n0.514639 0.605826 0.169631 Li\n0.985466 0.105696 0.169801 Li\n0.985493 0.605868 0.169696 Li\n0.485444 0.394158 0.830311 Li\n0.485472 0.894273 0.830241 Li\n0.014649 0.394218 0.830265 Li\n0.014522 0.894173 0.830227 Li\n0.749697 0.876665 0.362739 Mn\n0.249960 0.123422 0.637318 Mn\n0.749908 0.376852 0.362546 Mn\n0.249956 0.623143 0.637313 Mn\n0.750079 0.365358 0.074593 C\n0.749952 0.865351 0.074776 C\n0.249974 0.134616 0.925360 C\n0.250095 0.634649 0.925314 C\n0.250046 0.381104 0.403154 S\n0.249878 0.881107 0.403338 S\n0.749888 0.118959 0.596701 S\n0.750085 0.618839 0.596808 S\n0.250044 0.148450 0.061026 O\n0.250064 0.648576 0.060959 O\n0.750050 0.351431 0.938966 O\n0.749974 0.851414 0.939193 O\n0.750095 0.484907 0.120472 O\n0.749965 0.984887 0.120695 O\n0.249947 0.015126 0.879372 O\n0.250085 0.515092 0.879435 O\n0.750072 0.258698 0.175517 O\n0.749909 0.758666 0.175717 O\n0.249947 0.241338 0.824505 O\n0.250116 0.741295 0.824404 O\n0.749904 0.076537 0.448730 O\n0.750161 0.576710 0.448734 O\n0.250056 0.423311 0.551199 O\n0.249889 0.923434 0.551287 O\n0.250008 0.228681 0.419774 O\n0.250020 0.728676 0.419978 O\n0.750023 0.271400 0.579913 O\n0.750006 0.771277 0.580318 O\n0.066748 0.433928 0.318785 O\n0.066495 0.933766 0.318956 O\n0.433396 0.433891 0.318831 O\n0.433181 0.933916 0.318895 O\n0.566535 0.066346 0.681057 O\n0.566837 0.565913 0.681147 O\n0.933167 0.066222 0.681165 O\n0.933518 0.566069 0.681087 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"C",
"S",
"O"
],
"chemical_system": "C-Li-Mn-O-S",
"density": 2.511925553247499,
"density_atomic": 0.08071714353970012,
"volume": 594.6692102203983,
"volume_molar": 7.460795186635979,
"formula_full": "Li8 Mn4 C4 S4 O28",
"formula_reduced": "Li2MnCSO7",
"formula_anonymous": "ABCD2E7",
"energy": -345.60736931,
"energy_per_atom": -7.2001535272916675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.69936931,
"band_gap": 3.9814,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.729000Z",
"spacegroup": 11
},
{
"id": "mp-1201525",
"created_at": "2022-09-04T14:42:02.932566Z",
"structure_string": "Na8 Mo4 H8 O12 F16\n1.0\n5.503112 0.000000 0.000000\n0.000000 5.831380 0.000000\n0.000000 0.000000 19.463198\nNa Mo H O F\n8 4 8 12 16\ndirect\n0.261276 0.761632 0.361823 Na\n0.238724 0.238368 0.861823 Na\n0.761276 0.738368 0.638177 Na\n0.738724 0.261632 0.138177 Na\n0.739766 0.817701 0.250276 Na\n0.760234 0.182299 0.750276 Na\n0.239766 0.682299 0.749724 Na\n0.260234 0.317701 0.249724 Na\n0.765138 0.260490 0.364086 Mo\n0.734862 0.739510 0.864086 Mo\n0.265138 0.239510 0.635914 Mo\n0.234862 0.760490 0.135914 Mo\n0.302751 0.972316 0.498056 H\n0.197249 0.027684 0.998056 H\n0.802751 0.527684 0.501944 H\n0.697249 0.472316 0.001944 H\n0.505093 0.785027 0.495048 H\n0.994907 0.214973 0.995048 H\n0.005093 0.714973 0.504952 H\n0.494907 0.285027 0.004952 H\n0.642013 0.284352 0.445677 O\n0.857987 0.715648 0.945677 O\n0.142013 0.215648 0.554323 O\n0.357987 0.784352 0.054323 O\n0.034267 0.415198 0.370533 O\n0.465733 0.584802 0.870533 O\n0.534267 0.084802 0.629467 O\n0.965733 0.915198 0.129467 O\n0.337281 0.818147 0.480345 O\n0.162719 0.181853 0.980345 O\n0.837281 0.681853 0.519655 O\n0.662719 0.318147 0.019655 O\n0.859916 0.205760 0.257404 F\n0.640084 0.794240 0.757404 F\n0.359916 0.294240 0.742596 F\n0.140084 0.705760 0.242596 F\n0.902063 0.951761 0.371379 F\n0.597937 0.048239 0.871379 F\n0.402063 0.548239 0.628621 F\n0.097937 0.451761 0.128621 F\n0.475248 0.073198 0.322505 F\n0.024752 0.926802 0.822505 F\n0.975248 0.426802 0.677495 F\n0.524752 0.573198 0.177495 F\n0.573841 0.519162 0.324689 F\n0.926159 0.480838 0.824689 F\n0.073841 0.980838 0.675311 F\n0.426159 0.019162 0.175311 F\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Mo",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mo-Na-O",
"density": 2.8492597928739025,
"density_atomic": 0.076850614041704,
"volume": 624.5883731514775,
"volume_molar": 7.83616479203667,
"formula_full": "Na8 Mo4 H8 O12 F16",
"formula_reduced": "Na2MoH2O3F4",
"formula_anonymous": "AB2C2D3E4",
"energy": -281.38363174,
"energy_per_atom": -5.862158994583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.93963174,
"band_gap": 3.6541,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0353289,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.308000Z",
"spacegroup": 19
},
{
"id": "mp-1196864",
"created_at": "2022-09-04T14:42:02.546502Z",
"structure_string": "K4 In4 P8 O32\n1.0\n8.570393 0.000000 0.000000\n0.000000 9.610061 0.000000\n0.000000 4.243796 8.813520\nK In P O\n4 4 8 32\ndirect\n0.365022 0.092475 0.819800 K\n0.865022 0.407525 0.180200 K\n0.634978 0.907525 0.180200 K\n0.134978 0.592475 0.819800 K\n0.626850 0.491414 0.744155 In\n0.126850 0.008586 0.255845 In\n0.373150 0.508586 0.255845 In\n0.873150 0.991414 0.744155 In\n0.677833 0.325511 0.506519 P\n0.177833 0.174489 0.493481 P\n0.322167 0.674489 0.493481 P\n0.822167 0.825511 0.506519 P\n0.563159 0.738115 0.909029 P\n0.063159 0.761885 0.090971 P\n0.436841 0.261885 0.090971 P\n0.936841 0.238115 0.909029 P\n0.588000 0.340961 0.635477 O\n0.088000 0.159039 0.364523 O\n0.412000 0.659039 0.364523 O\n0.912000 0.840961 0.635477 O\n0.582710 0.380795 0.359134 O\n0.082710 0.119205 0.640866 O\n0.417290 0.619205 0.640866 O\n0.917290 0.880795 0.359134 O\n0.736891 0.157374 0.553208 O\n0.236891 0.342626 0.446792 O\n0.263109 0.842626 0.446792 O\n0.763109 0.657374 0.553208 O\n0.841628 0.403899 0.474102 O\n0.341628 0.096101 0.525898 O\n0.158372 0.596101 0.525898 O\n0.658372 0.903899 0.474102 O\n0.657574 0.888442 0.857605 O\n0.157574 0.611558 0.142395 O\n0.342426 0.111558 0.142395 O\n0.842426 0.388442 0.857605 O\n0.515112 0.689478 0.078009 O\n0.015112 0.810522 0.921991 O\n0.484888 0.310522 0.921991 O\n0.984888 0.189478 0.078009 O\n0.650858 0.611380 0.886451 O\n0.150858 0.888620 0.113549 O\n0.349142 0.388620 0.113549 O\n0.849142 0.111380 0.886451 O\n0.394661 0.770525 0.841364 O\n0.894661 0.729475 0.158636 O\n0.605339 0.229475 0.158636 O\n0.105339 0.270525 0.841364 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"In",
"P",
"O"
],
"chemical_system": "In-K-O-P",
"density": 3.146394969339184,
"density_atomic": 0.06612488982740025,
"volume": 725.8991300445265,
"volume_molar": 9.107222372270174,
"formula_full": "K4 In4 P8 O32",
"formula_reduced": "KIn(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -325.69863925,
"energy_per_atom": -6.785388317708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.71463925,
"band_gap": 0.2893,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0029898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.153000Z",
"spacegroup": 14
},
{
"id": "mp-725605",
"created_at": "2022-09-04T14:42:04.300417Z",
"structure_string": "Cd4 C12 S12 N20\n1.0\n7.352274 0.000000 0.000000\n0.000000 11.316996 0.000000\n0.000000 0.000000 12.834989\nCd C S N\n4 12 12 20\ndirect\n0.188148 0.924497 0.758019 Cd\n0.311852 0.075503 0.258019 Cd\n0.688148 0.575503 0.241981 Cd\n0.811852 0.424497 0.741981 Cd\n0.408661 0.026614 0.550590 C\n0.091339 0.973386 0.050590 C\n0.908661 0.473386 0.449410 C\n0.591339 0.526614 0.949410 C\n0.149957 0.623328 0.777316 C\n0.350043 0.376672 0.277316 C\n0.649957 0.876672 0.222684 C\n0.850043 0.123328 0.722684 C\n0.479212 0.160497 0.911554 C\n0.020788 0.839503 0.411554 C\n0.979212 0.339503 0.088446 C\n0.520788 0.660497 0.588446 C\n0.484823 0.121154 0.466341 S\n0.015177 0.878846 0.966341 S\n0.984823 0.378846 0.533659 S\n0.515177 0.621154 0.033659 S\n0.140965 0.482190 0.805423 S\n0.359035 0.517810 0.305423 S\n0.640965 0.017810 0.194577 S\n0.859035 0.982190 0.694577 S\n0.311920 0.145351 0.828361 S\n0.188080 0.854649 0.328361 S\n0.811920 0.354649 0.171639 S\n0.688080 0.645351 0.671639 S\n0.487067 0.878253 0.863756 N\n0.012933 0.121747 0.363756 N\n0.987067 0.621747 0.136244 N\n0.512933 0.378253 0.636244 N\n0.353128 0.958553 0.613217 N\n0.146872 0.041447 0.113217 N\n0.853128 0.541447 0.386783 N\n0.646872 0.458553 0.886783 N\n0.163517 0.724975 0.759526 N\n0.336483 0.275025 0.259526 N\n0.663517 0.775025 0.240474 N\n0.836483 0.224975 0.740474 N\n0.600808 0.180094 0.969953 N\n0.899192 0.819906 0.469953 N\n0.100808 0.319906 0.030047 N\n0.399192 0.680094 0.530047 N\n0.585730 0.912666 0.922514 N\n0.914270 0.087334 0.422514 N\n0.085730 0.587334 0.077486 N\n0.414270 0.412666 0.577486 N\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cd",
"C",
"S",
"N"
],
"chemical_system": "C-Cd-N-S",
"density": 1.9571237638902066,
"density_atomic": 0.044946190739656874,
"volume": 1067.9436724244729,
"volume_molar": 13.398556498107304,
"formula_full": "Cd4 C12 S12 N20",
"formula_reduced": "CdC3S3N5",
"formula_anonymous": "AB3C3D5",
"energy": -328.25113889,
"energy_per_atom": -6.838565393541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.99513889,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3544004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.584000Z",
"spacegroup": 19
},
{
"id": "mp-650228",
"created_at": "2022-09-04T14:41:59.894966Z",
"structure_string": "K4 In4 Mo8 O32\n1.0\n5.986817 0.000000 0.000000\n0.000000 8.887726 0.000000\n0.000000 0.000000 15.066523\nK In Mo O\n4 4 8 32\ndirect\n0.250000 0.546901 0.376246 K\n0.250000 0.953099 0.876246 K\n0.750000 0.453099 0.623754 K\n0.750000 0.046901 0.123754 K\n0.250000 0.695473 0.105573 In\n0.750000 0.195473 0.394427 In\n0.250000 0.804527 0.605573 In\n0.750000 0.304527 0.894427 In\n0.250000 0.996877 0.283561 Mo\n0.750000 0.003123 0.716439 Mo\n0.750000 0.496877 0.216439 Mo\n0.250000 0.217466 0.538371 Mo\n0.750000 0.717466 0.961629 Mo\n0.250000 0.282534 0.038371 Mo\n0.750000 0.782534 0.461629 Mo\n0.250000 0.503123 0.783561 Mo\n0.750000 0.091249 0.825932 O\n0.250000 0.591249 0.674068 O\n0.250000 0.281679 0.647780 O\n0.506049 0.794702 0.018823 O\n0.750000 0.408751 0.325932 O\n0.501904 0.105278 0.303957 O\n0.493951 0.294702 0.481177 O\n0.250000 0.650260 0.859580 O\n0.506049 0.705298 0.518823 O\n0.493951 0.205298 0.981177 O\n0.750000 0.718321 0.352220 O\n0.250000 0.908751 0.174068 O\n0.001904 0.894722 0.696043 O\n0.006049 0.205298 0.981177 O\n0.750000 0.150260 0.640420 O\n0.998096 0.105278 0.303957 O\n0.993951 0.794702 0.018823 O\n0.750000 0.515922 0.966467 O\n0.250000 0.849740 0.359580 O\n0.750000 0.984078 0.466467 O\n0.501904 0.394722 0.803957 O\n0.498096 0.894722 0.696043 O\n0.250000 0.484078 0.033533 O\n0.001904 0.605278 0.196043 O\n0.750000 0.781679 0.852220 O\n0.250000 0.015922 0.533533 O\n0.006049 0.294702 0.481177 O\n0.498096 0.605278 0.196043 O\n0.250000 0.218321 0.147780 O\n0.993951 0.705298 0.518823 O\n0.998096 0.394722 0.803957 O\n0.750000 0.349740 0.140420 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"In",
"Mo",
"O"
],
"chemical_system": "In-K-Mo-O",
"density": 3.9255153007702477,
"density_atomic": 0.0598744528889395,
"volume": 801.677471509171,
"volume_molar": 10.057947036560662,
"formula_full": "K4 In4 Mo8 O32",
"formula_reduced": "KIn(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -359.57770006000004,
"energy_per_atom": -7.4912020845833345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.97770006,
"band_gap": 3.6425,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014659,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.239000Z",
"spacegroup": 62
},
{
"id": "mp-769516",
"created_at": "2022-09-04T14:42:04.366941Z",
"structure_string": "Na8 Ni4 P4 C4 O28\n1.0\n6.523187 0.000000 0.000000\n0.000000 10.250182 0.000000\n0.000000 5.022770 9.088869\nNa Ni P C O\n8 4 4 4 28\ndirect\n0.732448 0.736188 0.258426 Na\n0.266237 0.736080 0.257009 Na\n0.230961 0.268471 0.238341 Na\n0.002832 0.088877 0.062069 Na\n0.997168 0.088877 0.562069 Na\n0.267552 0.736188 0.758426 Na\n0.733763 0.736080 0.757009 Na\n0.769039 0.268471 0.738341 Na\n0.000189 0.652608 0.061979 Ni\n0.497833 0.344922 0.438402 Ni\n0.999811 0.652608 0.561979 Ni\n0.502167 0.344922 0.938402 Ni\n0.502150 0.573801 0.073219 P\n0.999300 0.422436 0.431232 P\n0.497850 0.573801 0.573219 P\n0.000700 0.422436 0.931232 P\n0.502322 0.068372 0.108723 C\n0.497678 0.068372 0.608723 C\n0.004337 0.929314 0.390552 C\n0.995663 0.929314 0.890552 C\n0.000064 0.867882 0.034303 O\n0.313482 0.673110 0.058146 O\n0.689863 0.673003 0.058613 O\n0.995839 0.570081 0.284498 O\n0.497587 0.539566 0.441693 O\n0.001188 0.462985 0.058513 O\n0.497930 0.427637 0.219954 O\n0.185778 0.324053 0.440905 O\n0.810426 0.320528 0.457947 O\n0.494872 0.168377 0.152626 O\n0.505128 0.168377 0.652626 O\n0.489042 0.126881 0.466421 O\n0.012893 0.069055 0.309047 O\n0.987107 0.069055 0.809047 O\n0.500349 0.930132 0.195683 O\n0.499651 0.930132 0.695683 O\n0.999936 0.867882 0.534303 O\n0.999589 0.835965 0.338571 O\n0.000411 0.835965 0.838571 O\n0.310137 0.673003 0.558613 O\n0.686518 0.673110 0.558146 O\n0.004161 0.570081 0.784498 O\n0.502413 0.539566 0.941693 O\n0.998812 0.462985 0.558513 O\n0.502070 0.427637 0.719954 O\n0.814222 0.324053 0.940905 O\n0.189574 0.320528 0.957947 O\n0.510958 0.126881 0.966421 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.837928959730804,
"density_atomic": 0.07898415716698773,
"volume": 607.716809568769,
"volume_molar": 7.624492019669254,
"formula_full": "Na8 Ni4 P4 C4 O28",
"formula_reduced": "Na2NiPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -330.28660964,
"energy_per_atom": -6.8809710341666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.88660964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9994694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.131000Z",
"spacegroup": 7
},
{
"id": "mp-1201069",
"created_at": "2022-09-04T14:42:08.237149Z",
"structure_string": "Cs8 Cu8 P8 Se24\n1.0\n13.502061 0.000000 0.000000\n0.000000 10.212815 0.000000\n0.000000 2.708207 10.690203\nCs Cu P Se\n8 8 8 24\ndirect\n0.320218 0.388596 0.116726 Cs\n0.820218 0.611404 0.383274 Cs\n0.679782 0.611404 0.883274 Cs\n0.179782 0.388596 0.616726 Cs\n0.153441 0.867398 0.160250 Cs\n0.653441 0.132602 0.339750 Cs\n0.846559 0.132602 0.839750 Cs\n0.346559 0.867398 0.660250 Cs\n0.453141 0.454380 0.404363 Cu\n0.953141 0.545620 0.095637 Cu\n0.546859 0.545620 0.595637 Cu\n0.046859 0.454380 0.904363 Cu\n0.402756 0.980044 0.039224 Cu\n0.902756 0.019956 0.460776 Cu\n0.597244 0.019956 0.960776 Cu\n0.097244 0.980044 0.539224 Cu\n0.040313 0.782669 0.832121 P\n0.540313 0.217331 0.667879 P\n0.959687 0.217331 0.167879 P\n0.459687 0.782669 0.332121 P\n0.462934 0.280212 0.831869 P\n0.962934 0.719788 0.668131 P\n0.537066 0.719788 0.168131 P\n0.037066 0.280212 0.331869 P\n0.162643 0.635076 0.887047 Se\n0.662643 0.364924 0.612953 Se\n0.837357 0.364924 0.112953 Se\n0.337357 0.635076 0.387047 Se\n0.172297 0.154374 0.379938 Se\n0.672297 0.845626 0.120062 Se\n0.827703 0.845626 0.620062 Se\n0.327703 0.154374 0.879938 Se\n0.408674 0.992899 0.253103 Se\n0.908674 0.007101 0.246897 Se\n0.591326 0.007101 0.746897 Se\n0.091326 0.992899 0.753103 Se\n0.072115 0.226204 0.019723 Se\n0.572115 0.773796 0.480277 Se\n0.927885 0.773796 0.980277 Se\n0.427885 0.226204 0.519723 Se\n0.573884 0.244879 0.983794 Se\n0.073884 0.755121 0.516206 Se\n0.426116 0.755121 0.016206 Se\n0.926116 0.244879 0.483794 Se\n0.577676 0.505030 0.245115 Se\n0.077676 0.494970 0.254885 Se\n0.422324 0.494970 0.754885 Se\n0.922324 0.505030 0.745115 Se\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cs",
"Cu",
"P",
"Se"
],
"chemical_system": "Cs-Cu-P-Se",
"density": 4.1841877350692025,
"density_atomic": 0.03256190121653958,
"volume": 1474.1153988766093,
"volume_molar": 18.494438392746847,
"formula_full": "Cs8 Cu8 P8 Se24",
"formula_reduced": "CsCuPSe3",
"formula_anonymous": "ABCD3",
"energy": -203.19155578000004,
"energy_per_atom": -4.233157412083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.86355578,
"band_gap": 1.3477,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0023142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.437000Z",
"spacegroup": 14
},
{
"id": "mp-1176603",
"created_at": "2022-09-04T14:41:59.279326Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n6.526211 5.264891 0.000000\n-6.526211 5.264891 0.000000\n0.000000 5.172656 8.961161\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.308362 0.787814 0.919689 Na\n0.787814 0.308362 0.919689 Na\n0.251484 0.522820 0.730303 Na\n0.522820 0.251484 0.730303 Na\n0.742179 0.992768 0.258091 Na\n0.992768 0.742179 0.258091 Na\n0.683150 0.683150 0.083471 Na\n0.210085 0.210085 0.087580 Na\n0.695431 0.695431 0.659315 Fe\n0.180414 0.180414 0.651424 Fe\n0.812188 0.310689 0.345663 Fe\n0.310689 0.812188 0.345663 Fe\n0.443793 0.944336 0.575598 P\n0.944336 0.443793 0.575598 P\n0.559671 0.559671 0.424903 P\n0.053948 0.053948 0.424785 P\n0.516858 0.516858 0.935917 C\n0.026391 0.026391 0.935048 C\n0.981946 0.472898 0.065405 C\n0.472898 0.981946 0.065405 C\n0.070488 0.553257 0.925288 O\n0.553257 0.070488 0.925288 O\n0.661050 0.661050 0.871598 O\n0.169984 0.169984 0.873470 O\n0.467033 0.467033 0.840690 O\n0.975840 0.975840 0.843444 O\n0.027420 0.338472 0.672712 O\n0.338472 0.027420 0.672712 O\n0.504875 0.817068 0.679402 O\n0.817068 0.504875 0.679402 O\n0.407056 0.407056 0.568796 O\n0.903305 0.903305 0.567810 O\n0.827120 0.322439 0.528509 O\n0.322439 0.827120 0.528509 O\n0.173863 0.173863 0.469515 O\n0.681530 0.681530 0.469904 O\n0.090844 0.601803 0.433460 O\n0.601803 0.090844 0.433460 O\n0.164584 0.977393 0.323598 O\n0.489868 0.679960 0.325000 O\n0.679960 0.489868 0.325000 O\n0.977393 0.164584 0.323598 O\n0.022850 0.530539 0.158869 O\n0.530539 0.022850 0.158869 O\n0.842123 0.325337 0.128190 O\n0.325337 0.842123 0.128190 O\n0.435353 0.435353 0.075458 O\n0.941324 0.941324 0.077316 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.76992146435028,
"density_atomic": 0.07794647259795255,
"volume": 615.8072123107318,
"volume_molar": 7.725995236580067,
"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -348.96551625,
"energy_per_atom": -7.270114921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.70551625,
"band_gap": 1.6225999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0051618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.806000Z",
"spacegroup": 8
},
{
"id": "mp-1666768",
"created_at": "2022-09-04T14:42:08.744505Z",
"structure_string": "Li14 Mn10 O24\n1.0\n5.309796 -0.022026 -2.933596\n0.666389 6.096187 -2.188392\n4.829844 0.067728 11.080680\nLi Mn O\n14 10 24\ndirect\n0.666594 0.333360 0.166646 Li\n0.166737 0.333271 0.666662 Li\n0.344764 0.648560 0.083282 Li\n0.834857 0.653417 0.594387 Li\n0.988625 0.018140 0.250011 Li\n0.498518 0.013182 0.739025 Li\n0.651593 0.334944 0.426243 Li\n0.145669 0.327602 0.923234 Li\n0.187827 0.339027 0.410057 Li\n0.681760 0.331718 0.907167 Li\n0.840278 0.662003 0.073032 Li\n0.315544 0.668158 0.590560 Li\n0.493104 0.004832 0.260303 Li\n0.017854 0.998383 0.742807 Li\n0.666774 0.333195 0.666728 Mn\n0.166447 0.333510 0.166679 Mn\n0.988477 0.999623 0.004086 Mn\n0.492378 0.001746 0.505488 Mn\n0.344794 0.667034 0.329141 Mn\n0.840939 0.664748 0.827860 Mn\n0.495142 0.999248 0.004399 Mn\n0.002837 0.006960 0.502431 Mn\n0.837946 0.667735 0.328975 Mn\n0.330643 0.659608 0.830918 Mn\n0.772055 0.987963 0.374376 O\n0.228924 0.986941 0.894763 O\n0.104437 0.679664 0.438510 O\n0.561272 0.678796 0.958971 O\n0.929420 0.316445 0.045753 O\n0.433048 0.318730 0.544479 O\n0.403710 0.350357 0.287497 O\n0.900468 0.347775 0.788922 O\n0.567658 0.669985 0.226251 O\n0.096898 0.667487 0.714489 O\n0.765648 0.996806 0.107024 O\n0.236536 0.999022 0.618860 O\n0.269700 0.986913 0.375974 O\n0.759281 0.989672 0.882087 O\n0.574015 0.676897 0.451173 O\n0.063691 0.679814 0.957369 O\n0.387892 0.313540 0.053677 O\n0.886149 0.322738 0.554406 O\n0.945226 0.353333 0.279653 O\n0.447284 0.343707 0.778968 O\n0.110652 0.649293 0.206412 O\n0.601000 0.652047 0.708366 O\n0.222492 0.017632 0.126898 O\n0.732442 0.014435 0.625003 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8360111917428283,
"density_atomic": 0.10759872644993329,
"volume": 446.1019343229388,
"volume_molar": 5.596851337085443,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.78637234,
"energy_per_atom": -7.078882757083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.61837234,
"band_gap": 0.7046000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9994808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.119000Z",
"spacegroup": 2
}
]
}