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=is_theoretical&page=12131",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12129",
"results": [
{
"id": "mp-1178406",
"created_at": "2022-09-04T14:43:07.734699Z",
"structure_string": "Cr4 S4 O16\n1.0\n4.978462 0.000000 0.000000\n0.000000 8.647382 0.000000\n0.000000 0.000000 7.121223\nCr S O\n4 4 16\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.034687 0.682277 0.250000 S\n0.465313 0.182277 0.250000 S\n0.534687 0.817723 0.750000 S\n0.965313 0.317723 0.750000 S\n0.046398 0.859228 0.250000 O\n0.172204 0.629660 0.077318 O\n0.172204 0.629660 0.422682 O\n0.252179 0.866948 0.750000 O\n0.247821 0.366948 0.750000 O\n0.327796 0.129660 0.077318 O\n0.327796 0.129660 0.422682 O\n0.453602 0.359228 0.250000 O\n0.546398 0.640772 0.750000 O\n0.672204 0.870340 0.577318 O\n0.672204 0.870340 0.922682 O\n0.752179 0.633052 0.250000 O\n0.747821 0.133052 0.250000 O\n0.827796 0.370340 0.577318 O\n0.827796 0.370340 0.922682 O\n0.953602 0.140772 0.750000 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cr",
"S",
"O"
],
"chemical_system": "Cr-O-S",
"density": 3.2078096811972117,
"density_atomic": 0.07828468616083831,
"volume": 306.5733692882317,
"volume_molar": 7.6926165963383,
"formula_full": "Cr4 S4 O16",
"formula_reduced": "CrSO4",
"formula_anonymous": "ABC4",
"energy": -181.90635477,
"energy_per_atom": -7.57943144875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.91835477,
"band_gap": 2.4446000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9987398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.730000Z",
"spacegroup": 62
},
{
"id": "mp-1215180",
"created_at": "2022-09-04T14:43:07.765437Z",
"structure_string": "Zr1 Ti1 N2\n1.0\n3.158743 0.000000 0.000000\n0.000000 3.158743 0.000000\n0.000000 0.000000 4.459663\nZr Ti N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"N"
],
"chemical_system": "N-Ti-Zr",
"density": 6.236003580857662,
"density_atomic": 0.08989372238377152,
"volume": 44.49698926609494,
"volume_molar": 6.699178318915822,
"formula_full": "Zr1 Ti1 N2",
"formula_reduced": "ZrTiN2",
"formula_anonymous": "ABC2",
"energy": -40.28294741,
"energy_per_atom": -10.0707368525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.56094741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.925000Z",
"spacegroup": 123
},
{
"id": "mp-626279",
"created_at": "2022-09-04T14:43:07.795919Z",
"structure_string": "Ca2 H32 O20\n1.0\n6.151125 0.000000 0.000000\n0.025254 6.307383 0.000000\n0.228762 0.086018 10.951194\nCa H O\n2 32 20\ndirect\n0.023571 0.003932 0.742223 Ca\n0.991226 0.003023 0.246195 Ca\n0.391653 0.284908 0.642739 H\n0.310200 0.145649 0.529229 H\n0.634820 0.740921 0.652413 H\n0.569782 0.978491 0.626770 H\n0.279317 0.617368 0.646196 H\n0.134925 0.699035 0.533107 H\n0.724646 0.386157 0.652730 H\n0.970259 0.453382 0.626697 H\n0.433848 0.969435 0.127928 H\n0.366310 0.729287 0.141332 H\n0.609571 0.269460 0.144618 H\n0.692914 0.129932 0.032448 H\n0.145357 0.287811 0.039913 H\n0.271350 0.387330 0.151016 H\n0.718137 0.616645 0.138109 H\n0.966562 0.553275 0.125413 H\n0.610261 0.725757 0.346736 H\n0.696314 0.861288 0.459383 H\n0.375086 0.275340 0.350058 H\n0.439129 0.033211 0.366978 H\n0.859383 0.305980 0.460980 H\n0.721496 0.388300 0.347582 H\n0.272293 0.623386 0.349792 H\n0.025786 0.560609 0.366630 H\n0.577530 0.030008 0.865212 H\n0.609587 0.278627 0.855769 H\n0.401895 0.719280 0.851106 H\n0.310911 0.878756 0.951059 H\n0.906243 0.591933 0.833475 H\n0.875600 0.706440 0.962476 H\n0.277755 0.378243 0.847377 H\n0.999789 0.339625 0.890177 H\n0.493086 0.500920 0.686875 O\n0.493757 0.502097 0.177675 O\n0.495867 0.503226 0.314062 O\n0.457769 0.478748 0.821490 O\n0.333272 0.138983 0.619365 O\n0.696476 0.878571 0.621057 O\n0.131428 0.682032 0.623955 O\n0.872972 0.326593 0.627431 O\n0.304890 0.874454 0.121613 O\n0.671614 0.124591 0.123581 O\n0.126115 0.320708 0.128746 O\n0.867289 0.678293 0.115944 O\n0.672078 0.869728 0.369649 O\n0.311400 0.131651 0.372716 O\n0.867228 0.322807 0.370678 O\n0.123698 0.685911 0.372743 O\n0.692308 0.142153 0.874895 O\n0.353993 0.873122 0.863513 O\n0.887234 0.729568 0.871777 O\n0.139947 0.269267 0.883285 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Ca",
"H",
"O"
],
"chemical_system": "Ca-H-O",
"density": 1.6899257594364605,
"density_atomic": 0.12709501930323863,
"volume": 424.8789629683307,
"volume_molar": 4.738298001774287,
"formula_full": "Ca2 H32 O20",
"formula_reduced": "Ca(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -286.13384085,
"energy_per_atom": -5.298774830555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.39384085,
"band_gap": 3.8913,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.403000Z",
"spacegroup": 1
},
{
"id": "mp-554231",
"created_at": "2022-09-04T14:43:07.752727Z",
"structure_string": "Nd5 Cu5 O13\n1.0\n8.476419 0.000000 0.000000\n0.000000 8.476419 0.000000\n0.000000 0.000000 3.834745\nNd Cu O\n5 5 13\ndirect\n0.847400 0.736757 0.500000 Nd\n0.263243 0.847400 0.500000 Nd\n0.500000 0.500000 0.500000 Nd\n0.152600 0.263243 0.500000 Nd\n0.736757 0.152600 0.500000 Nd\n0.434090 0.160059 0.000000 Cu\n0.565910 0.839941 0.000000 Cu\n0.160059 0.565910 0.000000 Cu\n0.839941 0.434090 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.700800 0.612389 0.000000 O\n0.241031 0.042024 0.000000 O\n0.434274 0.179799 0.500000 O\n0.299200 0.387611 0.000000 O\n0.820201 0.434274 0.500000 O\n0.758969 0.957976 0.000000 O\n0.957976 0.241031 0.000000 O\n0.612389 0.299200 0.000000 O\n0.387611 0.700800 0.000000 O\n0.179799 0.565726 0.500000 O\n0.042024 0.758969 0.000000 O\n0.000000 0.000000 0.500000 O\n0.565726 0.820201 0.500000 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Nd",
"Cu",
"O"
],
"chemical_system": "Cu-Nd-O",
"density": 7.515028207887993,
"density_atomic": 0.0834769386078064,
"volume": 275.52519754059523,
"volume_molar": 7.214137054418567,
"formula_full": "Nd5 Cu5 O13",
"formula_reduced": "Nd5Cu5O13",
"formula_anonymous": "A5B5C13",
"energy": -164.68727469,
"energy_per_atom": -7.160316290869566,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.75627469,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0109334,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.627000Z",
"spacegroup": 83
},
{
"id": "mp-1223185",
"created_at": "2022-09-04T14:43:07.755854Z",
"structure_string": "La4 Fe3 Ni1 O12\n1.0\n5.589056 0.000000 0.000000\n-0.010289 5.598726 0.000000\n-0.000431 -0.014016 7.944696\nLa Fe Ni O\n4 3 1 12\ndirect\n0.495615 0.469501 0.247295 La\n0.009494 0.966026 0.247167 La\n0.504385 0.530499 0.752705 La\n0.990506 0.033974 0.752833 La\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Ni\n0.580377 0.013845 0.252287 O\n0.924838 0.514330 0.253699 O\n0.419623 0.986155 0.747713 O\n0.075162 0.485670 0.746301 O\n0.219147 0.209408 0.039422 O\n0.283370 0.715733 0.456341 O\n0.782572 0.783305 0.544282 O\n0.708250 0.283262 0.960939 O\n0.780853 0.790592 0.960578 O\n0.716630 0.284267 0.543659 O\n0.217428 0.216695 0.455718 O\n0.291750 0.716738 0.039061 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-La-Ni-O",
"density": 6.504787618215154,
"density_atomic": 0.08044981264195883,
"volume": 248.60219487408656,
"volume_molar": 7.485587053883499,
"formula_full": "La4 Fe3 Ni1 O12",
"formula_reduced": "La4Fe3NiO12",
"formula_anonymous": "AB3C4D12",
"energy": -165.19012336,
"energy_per_atom": -8.259506168,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.63712336,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.105000Z",
"spacegroup": 2
},
{
"id": "mp-758355",
"created_at": "2022-09-04T14:43:07.764354Z",
"structure_string": "Li8 V8 P8 O40\n1.0\n10.444630 0.000000 0.000000\n0.000000 8.593169 0.000000\n0.000000 0.012256 9.307826\nLi V P O\n8 8 8 40\ndirect\n0.001133 0.248651 0.189246 Li\n0.892823 0.037418 0.860063 Li\n0.392823 0.962582 0.139937 Li\n0.501133 0.751349 0.810754 Li\n0.951704 0.685246 0.461828 Li\n0.602327 0.541229 0.134783 Li\n0.102327 0.458771 0.865217 Li\n0.451704 0.314754 0.538172 Li\n0.377303 0.114730 0.844959 V\n0.099047 0.095096 0.641179 V\n0.599047 0.904904 0.358821 V\n0.877303 0.885270 0.155041 V\n0.107295 0.610606 0.162127 V\n0.389561 0.606934 0.353749 V\n0.889561 0.393066 0.646251 V\n0.607295 0.389394 0.837873 V\n0.857439 0.097786 0.442356 P\n0.625379 0.079381 0.041795 P\n0.125379 0.920619 0.958205 P\n0.357439 0.902214 0.557644 P\n0.647629 0.601520 0.554744 P\n0.871553 0.574997 0.955080 P\n0.371553 0.425003 0.044920 P\n0.147629 0.398480 0.445256 P\n0.012519 0.247643 0.730860 O\n0.499267 0.266440 0.748902 O\n0.369568 0.248625 0.013073 O\n0.132414 0.223437 0.470810 O\n0.251931 0.179158 0.742909 O\n0.906991 0.073017 0.286633 O\n0.572006 0.053374 0.195628 O\n0.715517 0.049239 0.452543 O\n0.439238 0.997135 0.447427 O\n0.263962 0.981170 0.978614 O\n0.028081 0.007985 0.058307 O\n0.528081 0.992015 0.941693 O\n0.763962 0.018830 0.021386 O\n0.939238 0.002865 0.552573 O\n0.215517 0.950761 0.547457 O\n0.072006 0.946626 0.804372 O\n0.406991 0.926983 0.713367 O\n0.751931 0.820842 0.257091 O\n0.632414 0.776563 0.529190 O\n0.869568 0.751375 0.986927 O\n0.512519 0.752357 0.269140 O\n0.999267 0.733560 0.251098 O\n0.127196 0.746237 0.992066 O\n0.366378 0.726106 0.528553 O\n0.259999 0.679738 0.258518 O\n0.604060 0.576195 0.714575 O\n0.925669 0.550634 0.801484 O\n0.792205 0.561802 0.537995 O\n0.058249 0.497472 0.543220 O\n0.233744 0.483821 0.023309 O\n0.468912 0.514103 0.944719 O\n0.968912 0.485897 0.055281 O\n0.733744 0.516179 0.976691 O\n0.558249 0.502528 0.456780 O\n0.292205 0.438198 0.462005 O\n0.425669 0.449366 0.198516 O\n0.104060 0.423805 0.285425 O\n0.759999 0.320262 0.741482 O\n0.866378 0.273894 0.471447 O\n0.627196 0.253763 0.007934 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.6850592321385456,
"density_atomic": 0.07660997227504567,
"volume": 835.4003806479234,
"volume_molar": 7.860779192530273,
"formula_full": "Li8 V8 P8 O40",
"formula_reduced": "LiVPO5",
"formula_anonymous": "ABCD5",
"energy": -496.21139615,
"energy_per_atom": -7.75330306484375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -455.13139615,
"band_gap": 1.3171000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.089000Z",
"spacegroup": 4
},
{
"id": "mp-1518592",
"created_at": "2022-09-04T14:43:07.769685Z",
"structure_string": "Eu2 Hf1 V1 O6\n1.0\n-0.000000 -4.019038 -4.019038\n4.019038 0.000000 -4.019038\n4.019038 -4.019038 -0.000000\nEu Hf V O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 -0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 V\n0.744614 0.255386 0.255386 O\n0.255386 0.744614 0.744614 O\n0.744614 0.255386 0.744614 O\n0.255386 0.744614 0.255386 O\n0.744614 0.744614 0.255386 O\n0.255386 0.255386 0.744614 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Eu",
"Hf",
"V",
"O"
],
"chemical_system": "Eu-Hf-O-V",
"density": 8.04913242170408,
"density_atomic": 0.0770200270723336,
"volume": 129.83636049112874,
"volume_molar": 7.8189283864368,
"formula_full": "Eu2 Hf1 V1 O6",
"formula_reduced": "Eu2HfVO6",
"formula_anonymous": "ABC2D6",
"energy": -102.35957437,
"energy_per_atom": -10.235957437,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.53757437,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.327000Z",
"spacegroup": 225
},
{
"id": "mp-675430",
"created_at": "2022-09-04T14:43:07.771039Z",
"structure_string": "Sm8 Ag4 Se14\n1.0\n12.425028 0.000000 0.000000\n0.000000 7.409606 0.000000\n0.000000 2.515523 7.372324\nSm Ag Se\n8 4 14\ndirect\n0.215582 0.173739 0.207997 Sm\n0.944798 0.541897 0.051486 Sm\n0.055202 0.541897 0.551486 Sm\n0.784418 0.173739 0.707997 Sm\n0.857076 0.978428 0.258045 Sm\n0.142924 0.978428 0.758045 Sm\n0.367976 0.479162 0.754063 Sm\n0.632024 0.479162 0.254063 Sm\n0.680717 0.703345 0.710477 Ag\n0.448818 0.116010 0.539224 Ag\n0.551182 0.116010 0.039224 Ag\n0.319283 0.703345 0.210477 Ag\n0.988161 0.226554 0.874237 Se\n0.011839 0.226554 0.374237 Se\n0.167701 0.554853 0.908904 Se\n0.832299 0.554853 0.408904 Se\n0.699780 0.854043 0.007038 Se\n0.069020 0.819389 0.181849 Se\n0.659817 0.048959 0.445984 Se\n0.340183 0.048959 0.945984 Se\n0.930980 0.819389 0.681849 Se\n0.248106 0.339870 0.510351 Se\n0.575998 0.413752 0.634345 Se\n0.751894 0.339870 0.010351 Se\n0.424002 0.413752 0.134345 Se\n0.300220 0.854043 0.507038 Se\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Sm",
"Ag",
"Se"
],
"chemical_system": "Ag-Se-Sm",
"density": 6.703010700329265,
"density_atomic": 0.03830685018024315,
"volume": 678.7297801219262,
"volume_molar": 15.720793361146498,
"formula_full": "Sm8 Ag4 Se14",
"formula_reduced": "Sm4Ag2Se7",
"formula_anonymous": "A2B4C7",
"energy": -140.82089173,
"energy_per_atom": -5.416188143461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.21289173,
"band_gap": 1.5147,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.270000Z",
"spacegroup": 7
},
{
"id": "mp-978286",
"created_at": "2022-09-04T14:43:11.138978Z",
"structure_string": "Mg3 Mn1\n1.0\n4.297571 0.000000 0.000000\n0.000000 4.297571 0.000000\n0.000000 0.000000 4.297571\nMg Mn\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Mn"
],
"chemical_system": "Mg-Mn",
"density": 2.674798014447869,
"density_atomic": 0.05039538996709907,
"volume": 79.37233946619767,
"volume_molar": 11.949785017898641,
"formula_full": "Mg3 Mn1",
"formula_reduced": "Mg3Mn",
"formula_anonymous": "AB3",
"energy": -13.24191738,
"energy_per_atom": -3.310479345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.24191738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4991702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.032000Z",
"spacegroup": 221
},
{
"id": "mp-1216292",
"created_at": "2022-09-04T14:43:07.773698Z",
"structure_string": "Y12 Co9\n1.0\n5.667858 -9.817018 0.000000\n5.667858 9.817018 0.000000\n0.000000 0.000000 4.096414\nY Co\n12 9\ndirect\n0.249579 0.026689 0.251593 Y\n0.777110 0.750421 0.251593 Y\n0.973311 0.222890 0.251593 Y\n0.750421 0.973311 0.748407 Y\n0.222890 0.249579 0.748407 Y\n0.026689 0.777110 0.748407 Y\n0.863751 0.484052 0.250452 Y\n0.620301 0.136249 0.250452 Y\n0.515948 0.379699 0.250452 Y\n0.136249 0.515948 0.749548 Y\n0.379699 0.863751 0.749548 Y\n0.484052 0.620301 0.749548 Y\n0.333333 0.666667 0.251287 Co\n0.666667 0.333333 0.748713 Co\n0.558314 0.841834 0.251254 Co\n0.283520 0.441686 0.251254 Co\n0.158166 0.716480 0.251254 Co\n0.441686 0.158166 0.748746 Co\n0.716480 0.558314 0.748746 Co\n0.841834 0.283520 0.748746 Co\n0.000000 0.000000 0.500000 Co\n",
"nsites": 21,
"nelements": 2,
"elements": [
"Y",
"Co"
],
"chemical_system": "Co-Y",
"density": 5.818281940838687,
"density_atomic": 0.04606667946321587,
"volume": 455.8609442811794,
"volume_molar": 13.072660825941808,
"formula_full": "Y12 Co9",
"formula_reduced": "Y4Co3",
"formula_anonymous": "A3B4",
"energy": -144.7006495,
"energy_per_atom": -6.890507119047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.7006495,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0452575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.153000Z",
"spacegroup": 147
},
{
"id": "mp-607712",
"created_at": "2022-09-04T14:43:07.780745Z",
"structure_string": "Lu4 C6 N12\n1.0\n10.028921 -3.142336 0.000000\n10.028921 3.142336 0.000000\n9.044341 0.000000 5.352890\nLu C N\n4 6 12\ndirect\n0.664175 0.664175 0.664175 Lu\n0.835825 0.835825 0.835825 Lu\n0.335825 0.335825 0.335825 Lu\n0.164175 0.164175 0.164175 Lu\n0.045654 0.454346 0.750000 C\n0.954346 0.545654 0.250000 C\n0.250000 0.954346 0.545654 C\n0.545654 0.250000 0.954346 C\n0.454346 0.750000 0.045654 C\n0.750000 0.045654 0.454346 C\n0.860794 0.047693 0.460119 N\n0.360794 0.960119 0.547693 N\n0.047693 0.460119 0.860794 N\n0.952307 0.539881 0.139206 N\n0.039881 0.452307 0.639206 N\n0.452307 0.639206 0.039881 N\n0.639206 0.039881 0.452307 N\n0.960119 0.547693 0.360794 N\n0.139206 0.952307 0.539881 N\n0.547693 0.360794 0.960119 N\n0.460119 0.860794 0.047693 N\n0.539881 0.139206 0.952307 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Lu",
"C",
"N"
],
"chemical_system": "C-Lu-N",
"density": 4.626553905814471,
"density_atomic": 0.06520749775181323,
"volume": 337.38451494848607,
"volume_molar": 9.235350178473215,
"formula_full": "Lu4 C6 N12",
"formula_reduced": "Lu2(CN2)3",
"formula_anonymous": "A2B3C6",
"energy": -196.22353409,
"energy_per_atom": -8.919251549545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.89153409,
"band_gap": 4.059200000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.873000Z",
"spacegroup": 167
},
{
"id": "mp-1029850",
"created_at": "2022-09-04T14:43:07.788850Z",
"structure_string": "K30 Cr14 N38\n1.0\n6.733051 0.000000 0.000000\n-1.908391 -11.894898 0.000000\n-1.443624 0.181266 -18.533279\nK Cr N\n30 14 38\ndirect\n0.517383 0.620563 0.432968 K\n0.482617 0.379437 0.567032 K\n0.639089 0.127465 0.656007 K\n0.360911 0.872535 0.343993 K\n0.707707 0.021814 0.195246 K\n0.292293 0.978186 0.804754 K\n0.953311 0.045043 0.388250 K\n0.046689 0.954957 0.611750 K\n0.744992 0.741575 0.273634 K\n0.255008 0.258425 0.726366 K\n0.867017 0.180503 0.829990 K\n0.132983 0.819497 0.170010 K\n0.866450 0.894328 0.896594 K\n0.133550 0.105672 0.103406 K\n0.713580 0.079955 0.002360 K\n0.286420 0.920045 0.997640 K\n0.598954 0.886742 0.530194 K\n0.401046 0.113258 0.469806 K\n0.551886 0.432091 0.275178 K\n0.448114 0.567909 0.724822 K\n0.985528 0.340559 0.012881 K\n0.014472 0.659441 0.987119 K\n0.954616 0.664634 0.783247 K\n0.045384 0.335366 0.216753 K\n0.767260 0.270927 0.390194 K\n0.232740 0.729073 0.609806 K\n0.614953 0.392035 0.845426 K\n0.385047 0.607965 0.154574 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.568579 0.275926 0.119611 Cr\n0.431421 0.724074 0.880389 Cr\n0.888974 0.413362 0.683196 Cr\n0.111026 0.586638 0.316804 Cr\n0.745424 0.658879 0.603030 Cr\n0.254576 0.341121 0.396970 Cr\n0.968779 0.777541 0.445445 Cr\n0.031221 0.222459 0.554555 Cr\n0.850392 0.545654 0.143082 Cr\n0.149608 0.454346 0.856918 Cr\n0.652461 0.862883 0.727241 Cr\n0.347539 0.137117 0.272759 Cr\n0.681730 0.788993 0.058564 Cr\n0.318270 0.211007 0.941436 Cr\n0.768346 0.212254 0.117431 N\n0.231654 0.787746 0.882569 N\n0.976756 0.327746 0.619586 N\n0.023244 0.672254 0.380414 N\n0.542799 0.091231 0.318318 N\n0.457201 0.908769 0.681682 N\n0.573931 0.781008 0.806715 N\n0.426069 0.218992 0.193285 N\n0.646262 0.423520 0.134870 N\n0.353738 0.576480 0.865130 N\n0.492672 0.393241 0.422398 N\n0.507328 0.606759 0.577602 N\n0.825868 0.124827 0.531566 N\n0.174132 0.875173 0.468434 N\n0.875445 0.709024 0.527263 N\n0.124555 0.290976 0.472737 N\n0.889740 0.887011 0.056146 N\n0.110260 0.112989 0.943854 N\n0.778820 0.835197 0.405509 N\n0.221180 0.164803 0.594491 N\n0.759407 0.768112 0.665866 N\n0.240593 0.231888 0.334134 N\n0.961636 0.483009 0.901445 N\n0.038364 0.516991 0.098555 N\n0.582147 0.749600 0.965591 N\n0.417853 0.250400 0.034409 N\n0.756824 0.663470 0.105181 N\n0.243176 0.336530 0.894819 N\n0.835013 0.972183 0.752134 N\n0.164987 0.027817 0.247866 N\n0.929376 0.568939 0.236067 N\n0.070624 0.431061 0.763933 N\n0.869456 0.546789 0.645664 N\n0.130544 0.453211 0.354336 N\n0.667228 0.351560 0.708405 N\n0.332772 0.648440 0.291595 N\n0.505282 0.835082 0.105974 N\n0.494718 0.164918 0.894026 N\n",
"nsites": 82,
"nelements": 3,
"elements": [
"K",
"Cr",
"N"
],
"chemical_system": "Cr-K-N",
"density": 2.7220300312564616,
"density_atomic": 0.055244489201473325,
"volume": 1484.310945494508,
"volume_molar": 10.900889567532458,
"formula_full": "K30 Cr14 N38",
"formula_reduced": "K15Cr7N19",
"formula_anonymous": "A7B15C19",
"energy": -528.0803293199999,
"energy_per_atom": -6.44000401609756,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -514.36232932,
"band_gap": 1.3101999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.292000Z",
"spacegroup": 2
}
]
}