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=-decomposes_to&page=61",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=59",
"results": [
{
"id": "mp-1201323",
"created_at": "2022-09-04T14:42:12.949691Z",
"structure_string": "K4 Nd4 H24 C16 O44\n1.0\n3.768459 11.743913 0.000000\n-3.768459 11.743913 0.000000\n0.000000 2.122897 12.853104\nK Nd H C O\n4 4 24 16 44\ndirect\n0.419285 0.420164 0.869984 K\n0.579836 0.580715 0.630016 K\n0.580715 0.579836 0.130016 K\n0.420164 0.419285 0.369984 K\n0.863776 0.862661 0.513870 Nd\n0.137339 0.136224 0.986130 Nd\n0.136224 0.137339 0.486130 Nd\n0.862661 0.863776 0.013870 Nd\n0.459394 0.178076 0.622652 H\n0.821924 0.540606 0.877348 H\n0.540606 0.821924 0.377348 H\n0.178076 0.459394 0.122652 H\n0.443801 0.155429 0.511155 H\n0.844571 0.556199 0.988845 H\n0.556199 0.844571 0.488845 H\n0.155429 0.443801 0.011155 H\n0.197919 0.432255 0.718283 H\n0.567745 0.802081 0.781717 H\n0.802081 0.567745 0.281717 H\n0.432255 0.197919 0.218283 H\n0.306149 0.268592 0.801831 H\n0.731408 0.693851 0.698169 H\n0.693851 0.731408 0.198169 H\n0.268592 0.306149 0.301831 H\n0.354800 0.540141 0.615428 H\n0.459859 0.645200 0.884572 H\n0.645200 0.459859 0.384572 H\n0.540141 0.354800 0.115428 H\n0.556793 0.326164 0.635547 H\n0.673836 0.443207 0.864453 H\n0.443207 0.673836 0.364453 H\n0.326164 0.556793 0.135547 H\n0.940453 0.758676 0.768829 C\n0.241324 0.059547 0.731171 C\n0.059547 0.241324 0.231171 C\n0.758676 0.940453 0.268829 C\n0.810243 0.966016 0.756399 C\n0.033984 0.189757 0.743601 C\n0.189757 0.033984 0.243601 C\n0.966016 0.810243 0.256399 C\n0.905415 0.097309 0.475785 C\n0.902691 0.094585 0.024215 C\n0.094585 0.902691 0.524215 C\n0.097309 0.905415 0.975785 C\n0.899276 0.559199 0.512081 C\n0.440801 0.100724 0.987919 C\n0.100724 0.440801 0.487919 C\n0.559199 0.899276 0.012081 C\n0.001346 0.678286 0.858127 O\n0.321714 0.998654 0.641873 O\n0.998654 0.321714 0.141873 O\n0.678286 0.001346 0.358127 O\n0.979306 0.682936 0.688555 O\n0.317064 0.020694 0.811445 O\n0.020694 0.317064 0.311445 O\n0.682936 0.979306 0.188555 O\n0.764224 0.041550 0.838653 O\n0.958450 0.235776 0.661347 O\n0.235776 0.958450 0.161347 O\n0.041550 0.764224 0.338653 O\n0.761806 0.041467 0.665294 O\n0.958533 0.238194 0.834706 O\n0.238194 0.958533 0.334706 O\n0.041467 0.761806 0.165294 O\n0.795327 0.114932 0.453510 O\n0.885068 0.204673 0.046490 O\n0.204673 0.885068 0.546490 O\n0.114932 0.795327 0.953510 O\n0.876071 0.224006 0.462334 O\n0.775994 0.123929 0.037666 O\n0.123929 0.775994 0.537666 O\n0.224006 0.876071 0.962334 O\n0.774051 0.729783 0.530510 O\n0.270217 0.225949 0.969490 O\n0.225949 0.270217 0.469490 O\n0.729783 0.774051 0.030510 O\n0.873516 0.478998 0.512474 O\n0.521002 0.126484 0.987526 O\n0.126484 0.521002 0.487526 O\n0.478998 0.873516 0.012474 O\n0.526014 0.126078 0.553371 O\n0.873922 0.473986 0.946629 O\n0.473986 0.873922 0.446629 O\n0.126078 0.526014 0.053371 O\n0.324013 0.301245 0.734594 O\n0.698755 0.675987 0.765406 O\n0.675987 0.698755 0.265406 O\n0.301245 0.324013 0.234594 O\n0.467604 0.453763 0.654080 O\n0.546237 0.532396 0.845920 O\n0.532396 0.546237 0.345920 O\n0.453763 0.467604 0.154080 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"K",
"Nd",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-Nd-O",
"density": 2.413738864763634,
"density_atomic": 0.08086734600204705,
"volume": 1137.6656283201273,
"volume_molar": 7.446937556040922,
"formula_full": "K4 Nd4 H24 C16 O44",
"formula_reduced": "KNdH6C4O11",
"formula_anonymous": "ABC4D6E11",
"energy": -636.43317454,
"energy_per_atom": -6.917751897173913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -606.20517454,
"band_gap": 3.2645,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038272,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.192000Z",
"spacegroup": 15
},
{
"id": "mp-1096751",
"created_at": "2022-09-04T14:42:12.959266Z",
"structure_string": "Ca2 In1 Hg1\n1.0\n-9.307240 9.307240 6.385406\n9.307240 -9.307240 6.385406\n9.307240 9.307240 -6.385406\nCa In Hg\n2 1 1\ndirect\n0.242795 0.242795 0.000000 Ca\n0.757205 0.757205 0.000000 Ca\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"In",
"Hg"
],
"chemical_system": "Ca-Hg-In",
"density": 0.29687629687682876,
"density_atomic": 0.0018078802405857432,
"volume": 2212.5359358449664,
"volume_molar": 333.1050710554179,
"formula_full": "Ca2 In1 Hg1",
"formula_reduced": "Ca2InHg",
"formula_anonymous": "ABC2",
"energy": -2.9216728,
"energy_per_atom": -0.7304182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.9216728,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5956939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.837000Z",
"spacegroup": 139
},
{
"id": "mp-1245779",
"created_at": "2022-09-04T14:42:12.963849Z",
"structure_string": "Hf2 Fe2 N4\n1.0\n3.102183 0.000000 0.000000\n-1.551091 2.686571 0.000000\n0.000000 0.000000 9.338076\nHf Fe N\n2 2 4\ndirect\n0.666661 0.333322 0.250000 Hf\n0.333339 0.666678 0.750000 Hf\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.666669 0.333337 0.893066 N\n0.333331 0.666663 0.106934 N\n0.333331 0.666663 0.393066 N\n0.666669 0.333337 0.606934 N\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Hf",
"Fe",
"N"
],
"chemical_system": "Fe-Hf-N",
"density": 11.19526486202426,
"density_atomic": 0.10279378241741255,
"volume": 77.82571875324685,
"volume_molar": 5.858467913502803,
"formula_full": "Hf2 Fe2 N4",
"formula_reduced": "HfFeN2",
"formula_anonymous": "ABC2",
"energy": -76.98273116,
"energy_per_atom": -9.622841395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.53873116,
"band_gap": 0.0620000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.223000Z",
"spacegroup": 194
},
{
"id": "mp-1516339",
"created_at": "2022-09-04T14:42:12.967163Z",
"structure_string": "K1 Ce1 Hf4 O12\n1.0\n0.000000 -4.038836 -4.091876\n0.000000 -4.038836 4.091876\n-8.170440 0.000000 0.000000\nK Ce Hf O\n1 1 4 12\ndirect\n0.002649 0.997351 0.500000 K\n0.493483 0.506517 0.000000 Ce\n0.499907 0.004486 0.253323 Hf\n0.499907 0.004486 0.746677 Hf\n0.995514 0.500093 0.746677 Hf\n0.995514 0.500093 0.253323 Hf\n0.286737 0.291248 0.210549 O\n0.708752 0.713263 0.210549 O\n0.708752 0.713263 0.789451 O\n0.286737 0.291248 0.789451 O\n0.252798 0.747202 0.185948 O\n0.786609 0.213391 0.269529 O\n0.786609 0.213391 0.730471 O\n0.252798 0.747202 0.814052 O\n0.544984 0.093693 0.000000 O\n0.470472 0.990429 0.500000 O\n0.906307 0.455016 0.000000 O\n0.009570 0.529528 0.500000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"K",
"Ce",
"Hf",
"O"
],
"chemical_system": "Ce-Hf-K-O",
"density": 6.67254623929401,
"density_atomic": 0.06665279738958396,
"volume": 270.056182260295,
"volume_molar": 9.035090792665063,
"formula_full": "K1 Ce1 Hf4 O12",
"formula_reduced": "KCeHf4O12",
"formula_anonymous": "ABC4D12",
"energy": -165.51880417,
"energy_per_atom": -9.195489120555557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.27480417,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.245000Z",
"spacegroup": 38
},
{
"id": "mp-1027612",
"created_at": "2022-09-04T14:42:12.968928Z",
"structure_string": "Te2 Mo3 W1 S6\n1.0\n1.638116 -2.837300 0.000000\n1.638116 2.837300 0.000000\n0.000000 0.000000 38.068987\nTe Mo W S\n2 3 1 6\ndirect\n0.666667 0.333333 0.418869 Te\n0.666667 0.333333 0.520600 Te\n0.333333 0.666667 0.093843 Mo\n0.666667 0.333333 0.281369 Mo\n0.666667 0.333333 0.657999 Mo\n0.333333 0.666667 0.469736 W\n0.333333 0.666667 0.321723 S\n0.333333 0.666667 0.698416 S\n0.666667 0.333333 0.053398 S\n0.666667 0.333333 0.134254 S\n0.333333 0.666667 0.240983 S\n0.333333 0.666667 0.617557 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 4.313516955352351,
"density_atomic": 0.03391017410030627,
"volume": 353.87609525400865,
"volume_molar": 17.759097143490067,
"formula_full": "Te2 Mo3 W1 S6",
"formula_reduced": "Te2Mo3WS6",
"formula_anonymous": "AB2C3D6",
"energy": -86.93739086,
"energy_per_atom": -7.244782571666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.91939086,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052956,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.020000Z",
"spacegroup": 156
},
{
"id": "mp-1034935",
"created_at": "2022-09-04T14:42:12.993481Z",
"structure_string": "Ba1 Mg14 Zn1 O16\n1.0\n8.731006 0.000000 0.000000\n0.000000 8.731006 -0.000000\n0.000000 0.000000 4.515873\nBa Mg Zn O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Ba\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.247842 0.500000 Mg\n-0.000000 0.752158 0.500000 Mg\n0.500000 0.236241 0.500000 Mg\n0.500000 0.763759 0.500000 Mg\n0.247842 0.000000 0.500000 Mg\n0.236241 0.500000 0.500000 Mg\n0.752158 0.000000 0.500000 Mg\n0.763759 0.500000 0.500000 Mg\n0.241714 0.241714 0.000000 Mg\n0.241714 0.758286 -0.000000 Mg\n0.758286 0.241714 0.000000 Mg\n0.758286 0.758286 -0.000000 Mg\n-0.000000 0.000000 0.000000 Zn\n0.246330 0.000000 0.000000 O\n0.219368 0.500000 0.000000 O\n0.753670 0.000000 -0.000000 O\n0.780632 0.500000 -0.000000 O\n0.249952 0.249952 0.500000 O\n0.249952 0.750048 0.500000 O\n0.750048 0.249952 0.500000 O\n0.750048 0.750048 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.246330 -0.000000 O\n-0.000000 0.753670 0.000000 O\n0.500000 0.219368 0.000000 O\n0.500000 0.780632 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Zn",
"O"
],
"chemical_system": "Ba-Mg-O-Zn",
"density": 3.8541057512410717,
"density_atomic": 0.09295648329197037,
"volume": 344.2471021573616,
"volume_molar": 6.47845157941791,
"formula_full": "Ba1 Mg14 Zn1 O16",
"formula_reduced": "BaMg14ZnO16",
"formula_anonymous": "ABC14D16",
"energy": -193.46814859,
"energy_per_atom": -6.0458796434375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.47614859,
"band_gap": 4.1404,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.110000Z",
"spacegroup": 123
},
{
"id": "mp-1195062",
"created_at": "2022-09-04T14:42:12.941202Z",
"structure_string": "K4 Na4 H32 Xe2 O28\n1.0\n-5.187267 -6.274980 1.758538\n-5.187267 6.274980 1.758538\n-0.014746 0.000000 -10.950484\nK Na H Xe O\n4 4 32 2 28\ndirect\n0.231142 0.034247 0.477967 K\n0.965753 0.768858 0.022033 K\n0.768858 0.965753 0.522033 K\n0.034247 0.231142 0.977967 K\n0.150062 0.849938 0.750000 Na\n0.849938 0.150062 0.250000 Na\n0.590838 0.409162 0.250000 Na\n0.409162 0.590838 0.750000 Na\n0.067071 0.693253 0.447013 H\n0.306747 0.932929 0.052987 H\n0.932929 0.306747 0.552987 H\n0.693253 0.067071 0.947013 H\n0.909742 0.667700 0.504441 H\n0.332300 0.090258 0.995559 H\n0.090258 0.332300 0.495559 H\n0.667700 0.909742 0.004441 H\n0.405033 0.805006 0.587902 H\n0.194994 0.594967 0.912098 H\n0.594967 0.194994 0.412098 H\n0.805006 0.405033 0.087902 H\n0.499388 0.941313 0.718006 H\n0.058687 0.500612 0.781994 H\n0.500612 0.058687 0.281994 H\n0.941313 0.499388 0.218006 H\n0.931588 0.800510 0.281707 H\n0.199490 0.068412 0.218293 H\n0.068412 0.199490 0.718293 H\n0.800510 0.931588 0.781707 H\n0.733498 0.799683 0.254259 H\n0.200317 0.266502 0.245741 H\n0.266502 0.200317 0.745741 H\n0.799683 0.733498 0.754259 H\n0.593975 0.639445 0.458922 H\n0.360555 0.406025 0.041078 H\n0.406025 0.360555 0.541078 H\n0.639445 0.593975 0.958922 H\n0.684812 0.546563 0.557317 H\n0.453437 0.315188 0.942683 H\n0.315188 0.453437 0.442683 H\n0.546563 0.684812 0.057317 H\n0.320599 0.679401 0.250000 Xe\n0.679401 0.320599 0.750000 Xe\n0.316360 0.904489 0.211637 O\n0.095511 0.683640 0.288363 O\n0.683640 0.095511 0.788363 O\n0.904489 0.316360 0.711637 O\n0.323908 0.459630 0.291115 O\n0.540370 0.676092 0.208885 O\n0.676092 0.540370 0.708885 O\n0.459630 0.323908 0.791115 O\n0.435394 0.788630 0.432095 O\n0.211370 0.564606 0.067905 O\n0.564606 0.211370 0.567905 O\n0.788630 0.435394 0.932095 O\n0.025351 0.731490 0.524920 O\n0.268510 0.974649 0.975080 O\n0.974649 0.268510 0.475080 O\n0.731490 0.025351 0.024920 O\n0.405952 0.842674 0.680622 O\n0.157326 0.594048 0.819378 O\n0.594048 0.157326 0.319378 O\n0.842674 0.405952 0.180622 O\n0.845975 0.872710 0.275868 O\n0.127290 0.154025 0.224132 O\n0.154025 0.127290 0.724132 O\n0.872710 0.845975 0.775868 O\n0.690414 0.582213 0.475964 O\n0.417787 0.309586 0.024036 O\n0.309586 0.417787 0.524036 O\n0.582213 0.690414 0.975964 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"K",
"Na",
"H",
"Xe",
"O"
],
"chemical_system": "H-K-Na-O-Xe",
"density": 2.3077417419651356,
"density_atomic": 0.09814892890536898,
"volume": 713.2018737310013,
"volume_molar": 6.1357172484340525,
"formula_full": "K4 Na4 H32 Xe2 O28",
"formula_reduced": "K2Na2H16XeO14",
"formula_anonymous": "AB2C2D14E16",
"energy": -335.94168617,
"energy_per_atom": -4.799166945285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.70568617,
"band_gap": 0.9085,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001485,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.244000Z",
"spacegroup": 15
},
{
"id": "mp-975443",
"created_at": "2022-09-04T14:42:12.947838Z",
"structure_string": "In1 Cu1 O3\n1.0\n3.787341 0.000000 0.000000\n0.000000 3.787341 0.000000\n0.000000 0.000000 3.787341\nIn Cu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"In",
"Cu",
"O"
],
"chemical_system": "Cu-In-O",
"density": 6.919102679006056,
"density_atomic": 0.09203791596005664,
"volume": 54.3254369445951,
"volume_molar": 6.54310856257712,
"formula_full": "In1 Cu1 O3",
"formula_reduced": "InCuO3",
"formula_anonymous": "ABC3",
"energy": -26.23220494,
"energy_per_atom": -5.246440988,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.17120494,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.091000Z",
"spacegroup": 221
},
{
"id": "mp-27138",
"created_at": "2022-09-04T14:42:12.962018Z",
"structure_string": "K2 Pd1 Br4\n1.0\n7.540635 0.000000 0.000000\n0.000000 7.540635 0.000000\n0.000000 0.000000 4.451699\nK Pd Br\n2 1 4\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Pd\n0.767664 0.767664 0.000000 Br\n0.232336 0.232336 0.000000 Br\n0.232336 0.767664 0.000000 Br\n0.767664 0.232336 0.000000 Br\n",
"nsites": 7,
"nelements": 3,
"elements": [
"K",
"Pd",
"Br"
],
"chemical_system": "Br-K-Pd",
"density": 3.3077934811482894,
"density_atomic": 0.027653901331961737,
"volume": 253.1288412427205,
"volume_molar": 21.77682160541937,
"formula_full": "K2 Pd1 Br4",
"formula_reduced": "K2PdBr4",
"formula_anonymous": "AB2C4",
"energy": -24.37411442,
"energy_per_atom": -3.482016345714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.23811442,
"band_gap": 1.2049,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014806,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.838000Z",
"spacegroup": 123
},
{
"id": "mp-73",
"created_at": "2022-09-04T14:42:12.963031Z",
"structure_string": "Ti1\n1.0\n-1.625750 1.625750 1.625750\n1.625750 -1.625750 1.625750\n1.625750 1.625750 -1.625750\nTi\n1\ndirect\n0.000000 0.000000 0.000000 Ti\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Ti"
],
"chemical_system": "Ti",
"density": 4.624491948033271,
"density_atomic": 0.058180670324371915,
"volume": 17.1878390954375,
"volume_molar": 10.350758639295572,
"formula_full": "Ti1",
"formula_reduced": "Ti",
"formula_anonymous": "A",
"energy": -7.78345591,
"energy_per_atom": -7.78345591,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.78345591,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0075046,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.302000Z",
"spacegroup": 229
},
{
"id": "mp-1207981",
"created_at": "2022-09-04T14:42:12.963522Z",
"structure_string": "Y8 Bi16 C8\n1.0\n11.532269 0.000000 0.000000\n0.000000 11.532269 0.000000\n0.000000 0.000000 5.680544\nY Bi C\n8 16 8\ndirect\n0.164361 0.664361 0.250000 Y\n0.835639 0.335639 0.750000 Y\n0.835639 0.335639 0.250000 Y\n0.335639 0.164361 0.750000 Y\n0.164361 0.664361 0.750000 Y\n0.664361 0.835639 0.250000 Y\n0.664361 0.835639 0.750000 Y\n0.335639 0.164361 0.250000 Y\n0.109676 0.390799 0.000000 Bi\n0.890324 0.609201 0.000000 Bi\n0.609201 0.109676 0.500000 Bi\n0.390324 0.890799 0.000000 Bi\n0.390799 0.890324 0.500000 Bi\n0.609676 0.109201 0.000000 Bi\n0.890799 0.609676 0.500000 Bi\n0.109201 0.390324 0.500000 Bi\n0.932080 0.119986 0.000000 Bi\n0.067920 0.880014 0.000000 Bi\n0.880014 0.932080 0.500000 Bi\n0.567920 0.619986 0.000000 Bi\n0.119986 0.067920 0.500000 Bi\n0.432080 0.380014 0.000000 Bi\n0.619986 0.432080 0.500000 Bi\n0.380014 0.567920 0.500000 Bi\n0.356300 0.578648 0.000000 C\n0.643700 0.421352 0.000000 C\n0.421352 0.356300 0.500000 C\n0.143700 0.078648 0.000000 C\n0.578648 0.643700 0.500000 C\n0.856300 0.921352 0.000000 C\n0.078648 0.856300 0.500000 C\n0.921352 0.143700 0.500000 C\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Y",
"Bi",
"C"
],
"chemical_system": "Bi-C-Y",
"density": 9.123980352603546,
"density_atomic": 0.042357519744379755,
"volume": 755.4738849940794,
"volume_molar": 14.217406487307494,
"formula_full": "Y8 Bi16 C8",
"formula_reduced": "YBi2C",
"formula_anonymous": "ABC2",
"energy": -163.05219823,
"energy_per_atom": -5.0953811946875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.05219823,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.885000Z",
"spacegroup": 135
},
{
"id": "mp-1175343",
"created_at": "2022-09-04T14:42:10.704161Z",
"structure_string": "Li14 Mn10 O24\n1.0\n-3.541914 -4.795643 -0.603542\n6.556782 -4.962431 0.116208\n-5.259903 -0.127154 8.671501\nLi Mn O\n14 10 24\ndirect\n0.166691 0.333300 0.166699 Li\n0.666746 0.833278 0.166642 Li\n0.666694 0.833409 0.666731 Li\n0.166713 0.333351 0.666656 Li\n0.166694 0.833400 0.166658 Li\n0.666693 0.333381 0.166677 Li\n0.838946 0.655530 0.318197 Li\n0.339105 0.155231 0.318236 Li\n0.994143 0.511494 0.015087 Li\n0.494371 0.011180 0.015137 Li\n0.513773 0.992344 0.489732 Li\n0.013044 0.492607 0.489674 Li\n0.819552 0.674246 0.843621 Li\n0.320312 0.173900 0.843648 Li\n0.166456 0.833242 0.666514 Mn\n0.666725 0.333369 0.666868 Mn\n0.495555 0.506107 0.006135 Mn\n0.996106 0.005554 0.005730 Mn\n0.337177 0.661044 0.327569 Mn\n0.837427 0.160598 0.327295 Mn\n0.001676 0.996008 0.496782 Mn\n0.501144 0.497102 0.496569 Mn\n0.832389 0.169688 0.836702 Mn\n0.331480 0.670653 0.836539 Mn\n0.538737 0.251339 0.975508 O\n0.038119 0.751183 0.975695 O\n0.794680 0.415314 0.357781 O\n0.295213 0.915465 0.357590 O\n0.173991 0.579520 0.177838 O\n0.673447 0.079736 0.178153 O\n0.659747 0.586906 0.155215 O\n0.159296 0.087124 0.155542 O\n0.838720 0.928880 0.347462 O\n0.338511 0.429191 0.347553 O\n0.494540 0.737798 0.985848 O\n0.994917 0.237471 0.985764 O\n0.995936 0.770223 0.516133 O\n0.495848 0.271585 0.517002 O\n0.337388 0.896402 0.817148 O\n0.837664 0.395190 0.816432 O\n0.698206 0.087670 0.659294 O\n0.196143 0.588948 0.660143 O\n0.635222 0.578996 0.674071 O\n0.137339 0.077666 0.673079 O\n0.835259 0.938623 0.844028 O\n0.336194 0.438847 0.843545 O\n0.498117 0.728139 0.489288 O\n0.997157 0.227773 0.489786 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8522886806879004,
"density_atomic": 0.10805530412730364,
"volume": 444.21697192624214,
"volume_molar": 5.5732023602516625,
"formula_full": "Li14 Mn10 O24",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -339.68619796,
"energy_per_atom": -7.076795790833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.51819796,
"band_gap": 0.4948999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0071475,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.940000Z",
"spacegroup": 2
}
]
}