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=10188",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=10186",
"results": [
{
"id": "mp-1176715",
"created_at": "2022-09-04T14:43:37.131433Z",
"structure_string": "Li4 Fe4 S8\n1.0\n0.000000 4.870754 4.870754\n4.870754 0.000000 4.870754\n4.870754 4.870754 0.000000\nLi Fe S\n4 4 8\ndirect\n0.125000 0.125000 0.125000 Li\n0.625000 0.125000 0.125000 Li\n0.125000 0.625000 0.125000 Li\n0.125000 0.125000 0.625000 Li\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.125000 0.625000 0.625000 Fe\n0.861721 0.414838 0.861721 S\n0.861721 0.861721 0.414838 S\n0.861721 0.861721 0.861721 S\n0.414838 0.861721 0.861721 S\n0.388279 0.388279 0.388279 S\n0.835162 0.388279 0.388279 S\n0.388279 0.835162 0.388279 S\n0.388279 0.388279 0.835162 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 3.647597266622284,
"density_atomic": 0.0692311266758541,
"volume": 231.10991786849482,
"volume_molar": 8.698602852725719,
"formula_full": "Li4 Fe4 S8",
"formula_reduced": "LiFeS2",
"formula_anonymous": "ABC2",
"energy": -89.16193219,
"energy_per_atom": -5.572620761875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.13793219,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0017913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.295000Z",
"spacegroup": 227
},
{
"id": "mp-1238517",
"created_at": "2022-09-04T14:43:37.143858Z",
"structure_string": "Na1 Fe9 H18 S6 O44\n1.0\n3.703328 11.456345 0.000000\n-3.703328 11.456345 0.000000\n0.000000 3.865257 9.537165\nNa Fe H S O\n1 9 18 6 44\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Fe\n0.664399 0.169445 0.829309 Fe\n0.335601 0.830555 0.170691 Fe\n0.835156 0.835156 0.157046 Fe\n0.500000 0.500000 0.500000 Fe\n0.164844 0.164844 0.842954 Fe\n0.830555 0.335601 0.170691 Fe\n0.500000 0.000000 0.500000 Fe\n0.169445 0.664399 0.829309 Fe\n0.852033 0.273452 0.428692 H\n0.522559 0.948377 0.761157 H\n0.191203 0.598820 0.091231 H\n0.991031 0.991031 0.702508 H\n0.660219 0.660219 0.042795 H\n0.328148 0.328148 0.369248 H\n0.273452 0.852033 0.428692 H\n0.948377 0.522559 0.761157 H\n0.598820 0.191204 0.091231 H\n0.147967 0.726548 0.571308 H\n0.808797 0.401180 0.908769 H\n0.477441 0.051623 0.238843 H\n0.008969 0.008969 0.297492 H\n0.671852 0.671852 0.630752 H\n0.339781 0.339781 0.957205 H\n0.726548 0.147967 0.571308 H\n0.401180 0.808797 0.908769 H\n0.051623 0.477441 0.238843 H\n0.126551 0.126551 0.569343 S\n0.794437 0.794437 0.892012 S\n0.459665 0.459665 0.228758 S\n0.873449 0.873449 0.430657 S\n0.540335 0.540335 0.771242 S\n0.205563 0.205563 0.107988 S\n0.069196 0.069196 0.538224 O\n0.735639 0.735639 0.864011 O\n0.400855 0.400855 0.200150 O\n0.930804 0.930804 0.461776 O\n0.599145 0.599145 0.799850 O\n0.264361 0.264361 0.135989 O\n0.747080 0.359188 0.373389 O\n0.412917 0.037097 0.708851 O\n0.080821 0.701347 0.037364 O\n0.953303 0.953303 0.789744 O\n0.618224 0.618224 0.117775 O\n0.285668 0.285668 0.444717 O\n0.359188 0.747080 0.373389 O\n0.037097 0.412917 0.708851 O\n0.701347 0.080821 0.037364 O\n0.252920 0.640812 0.626611 O\n0.919179 0.298653 0.962636 O\n0.587083 0.962903 0.291149 O\n0.046697 0.046697 0.210256 O\n0.714332 0.714332 0.555283 O\n0.381776 0.381776 0.882225 O\n0.640812 0.252920 0.626611 O\n0.298653 0.919179 0.962636 O\n0.962903 0.587083 0.291149 O\n0.999692 0.329698 0.508088 O\n0.666010 0.996915 0.830280 O\n0.332259 0.662170 0.164535 O\n0.109458 0.109458 0.724505 O\n0.777658 0.777658 0.047435 O\n0.443225 0.443225 0.383432 O\n0.329698 0.999692 0.508088 O\n0.996915 0.666010 0.830280 O\n0.662170 0.332259 0.164535 O\n0.000308 0.670302 0.491912 O\n0.667741 0.337830 0.835465 O\n0.333990 0.003085 0.169720 O\n0.890542 0.890542 0.275495 O\n0.556775 0.556775 0.616568 O\n0.222342 0.222342 0.952565 O\n0.670302 0.000308 0.491912 O\n0.337830 0.667741 0.835465 O\n0.003085 0.333990 0.169720 O\n0.304265 0.304265 0.673222 O\n0.695735 0.695735 0.326778 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Na",
"Fe",
"H",
"S",
"O"
],
"chemical_system": "Fe-H-Na-O-S",
"density": 2.954980247995219,
"density_atomic": 0.09638446660210287,
"volume": 809.2590305240973,
"volume_molar": 6.248040760406731,
"formula_full": "Na1 Fe9 H18 S6 O44",
"formula_reduced": "NaFe9H18(S3O22)2",
"formula_anonymous": "AB6C9D18E44",
"energy": -498.71330757,
"energy_per_atom": -6.393760353461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.18130757,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 50.4234618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.168000Z",
"spacegroup": 12
},
{
"id": "mp-756271",
"created_at": "2022-09-04T14:43:10.165135Z",
"structure_string": "Cu2 Ni4 O8\n1.0\n-4.130084 4.130084 0.000000\n4.130084 0.000000 4.130084\n4.130084 4.130084 0.000000\nCu Ni O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.250000 0.500000 0.250000 Cu\n0.625000 0.250000 0.125000 Ni\n0.625000 0.250000 0.625000 Ni\n0.625000 0.750000 0.625000 Ni\n0.125000 0.750000 0.625000 Ni\n0.846742 0.231161 0.384420 O\n0.384420 0.231161 0.384420 O\n0.865580 0.268839 0.865580 O\n0.865580 0.731161 0.403258 O\n0.403258 0.268839 0.865580 O\n0.865580 0.731161 0.865580 O\n0.384420 0.768839 0.384420 O\n0.384420 0.768839 0.846742 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cu",
"Ni",
"O"
],
"chemical_system": "Cu-Ni-O",
"density": 5.77318048870885,
"density_atomic": 0.09936224283932697,
"volume": 140.89859085244888,
"volume_molar": 6.0607939071363965,
"formula_full": "Cu2 Ni4 O8",
"formula_reduced": "Cu(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -84.61884737,
"energy_per_atom": -6.044203383571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.95884737,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0078852,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.913000Z",
"spacegroup": 227
},
{
"id": "mp-1223959",
"created_at": "2022-09-04T14:43:07.480432Z",
"structure_string": "La3 In6 Ni9\n1.0\n0.000000 0.000000 -4.343643\n-4.690991 -8.125034 0.000000\n-4.682167 8.119939 0.000000\nLa In Ni\n3 6 9\ndirect\n0.500000 0.333239 0.666588 La\n0.500000 0.666652 0.333412 La\n0.000000 0.000318 0.000000 La\n0.000000 0.505615 0.000000 In\n0.000000 0.494376 0.494451 In\n0.000000 0.999925 0.505549 In\n0.500000 0.276812 0.000000 In\n0.500000 0.723387 0.723502 In\n0.500000 0.999885 0.276498 In\n0.000000 0.181803 0.355480 Ni\n0.000000 0.173827 0.818377 Ni\n0.000000 0.644749 0.826620 Ni\n0.000000 0.826324 0.644520 Ni\n0.000000 0.355450 0.181623 Ni\n0.000000 0.818129 0.173380 Ni\n0.500000 0.705763 0.000000 Ni\n0.500000 0.293721 0.293796 Ni\n0.500000 0.999925 0.706204 Ni\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"In",
"Ni"
],
"chemical_system": "In-La-Ni",
"density": 8.204201873474418,
"density_atomic": 0.0544306566309702,
"volume": 330.69599218757685,
"volume_molar": 11.063876742896934,
"formula_full": "La3 In6 Ni9",
"formula_reduced": "LaIn2Ni3",
"formula_anonymous": "AB2C3",
"energy": -88.97570257,
"energy_per_atom": -4.943094587222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.97570257,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0086365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.681000Z",
"spacegroup": 189
},
{
"id": "mp-1226535",
"created_at": "2022-09-04T14:43:10.173743Z",
"structure_string": "Ce1 U2 O6\n1.0\n1.925323 -3.334757 0.000000\n1.925323 3.334757 0.000000\n0.000000 0.000000 9.390964\nCe U O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.666309 U\n0.666667 0.333333 0.333691 U\n0.000000 0.000000 0.262587 O\n0.333333 0.666667 0.905174 O\n0.666667 0.333333 0.581759 O\n0.666667 0.333333 0.094826 O\n0.000000 0.000000 0.737413 O\n0.333333 0.666667 0.418241 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ce",
"U",
"O"
],
"chemical_system": "Ce-O-U",
"density": 9.806746375584533,
"density_atomic": 0.07463362675094593,
"volume": 120.5890748152063,
"volume_molar": 8.06893758505937,
"formula_full": "Ce1 U2 O6",
"formula_reduced": "CeU2O6",
"formula_anonymous": "AB2C6",
"energy": -92.92938302,
"energy_per_atom": -10.325487002222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.80738302,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.933000Z",
"spacegroup": 164
},
{
"id": "mp-1218597",
"created_at": "2022-09-04T14:43:07.463525Z",
"structure_string": "Sr4 Y2 Mn4 O14\n1.0\n5.530498 0.000003 -0.000003\n0.000007 2.765502 -9.679434\n0.000003 5.667999 0.038023\nSr Y Mn O\n4 2 4 14\ndirect\n0.249997 0.999523 0.253068 Sr\n0.749999 0.000471 0.746926 Sr\n0.249998 0.369366 0.078448 Sr\n0.749999 0.630655 0.921573 Sr\n0.750000 0.358640 0.542402 Y\n0.250001 0.641335 0.457567 Y\n0.750005 0.196551 0.149015 Mn\n0.250004 0.201120 0.652052 Mn\n0.250005 0.803453 0.851046 Mn\n0.750001 0.798927 0.347972 Mn\n0.249998 0.609317 0.876778 O\n0.749997 0.390674 0.123194 O\n0.750004 0.589430 0.491665 O\n0.250007 0.410569 0.508365 O\n0.749999 0.997840 0.199047 O\n0.249999 0.002131 0.800956 O\n0.991706 0.227166 0.868198 O\n0.508289 0.227165 0.868195 O\n0.008315 0.772830 0.131793 O\n0.491680 0.772830 0.131791 O\n0.500728 0.185761 0.418283 O\n0.999270 0.185763 0.418277 O\n0.499294 0.814242 0.581696 O\n0.000703 0.814243 0.581694 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Y",
"Mn",
"O"
],
"chemical_system": "Mn-O-Sr-Y",
"density": 5.309524848409321,
"density_atomic": 0.07894700967142895,
"volume": 304.001381431495,
"volume_molar": 7.628079625895472,
"formula_full": "Sr4 Y2 Mn4 O14",
"formula_reduced": "Sr2YMn2O7",
"formula_anonymous": "AB2C2D7",
"energy": -193.36566633,
"energy_per_atom": -8.056902763750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.07566633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.604000Z",
"spacegroup": 11
},
{
"id": "mp-1028222",
"created_at": "2022-09-04T14:43:10.177738Z",
"structure_string": "Mg14 Al1 Ga1\n1.0\n6.272010 0.000000 0.000000\n-3.136005 5.431720 -0.000000\n-0.000000 -0.000000 10.303427\nMg Al Ga\n14 1 1\ndirect\n0.166750 0.833374 0.125000 Mg\n0.166782 0.833391 0.625000 Mg\n0.666626 0.333250 0.125000 Mg\n0.666609 0.333218 0.625000 Mg\n0.666626 0.833374 0.125000 Mg\n0.666609 0.833391 0.625000 Mg\n0.332205 0.167795 0.374746 Mg\n0.332205 0.167795 0.875254 Mg\n0.332205 0.664411 0.374746 Mg\n0.332205 0.664411 0.875254 Mg\n0.835589 0.167795 0.374746 Mg\n0.835589 0.167795 0.875254 Mg\n0.833333 0.666667 0.374864 Mg\n0.833333 0.666667 0.875136 Mg\n0.166667 0.333333 0.125000 Al\n0.166667 0.333333 0.625000 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Ga"
],
"chemical_system": "Al-Ga-Mg",
"density": 2.067185333210748,
"density_atomic": 0.0455820830121188,
"volume": 351.0151125771527,
"volume_molar": 13.211640105167875,
"formula_full": "Mg14 Al1 Ga1",
"formula_reduced": "Mg14AlGa",
"formula_anonymous": "ABC14",
"energy": -29.55835086,
"energy_per_atom": -1.84739692875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.55835086,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.61e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.963000Z",
"spacegroup": 187
},
{
"id": "mp-1215400",
"created_at": "2022-09-04T14:43:08.447496Z",
"structure_string": "Zr3 Se4\n1.0\n3.943497 -5.355340 0.000000\n3.943497 5.355340 0.000000\n0.000000 0.000000 3.765060\nZr Se\n3 4\ndirect\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.500000 0.000000 0.000000 Zr\n0.735851 0.264149 0.500000 Se\n0.742479 0.742479 0.000000 Se\n0.264149 0.735851 0.500000 Se\n0.257521 0.257521 0.000000 Se\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Zr",
"Se"
],
"chemical_system": "Se-Zr",
"density": 6.155612698813158,
"density_atomic": 0.044017723650027214,
"volume": 159.02685144863625,
"volume_molar": 13.681172629189962,
"formula_full": "Zr3 Se4",
"formula_reduced": "Zr3Se4",
"formula_anonymous": "A3B4",
"energy": -50.46684641,
"energy_per_atom": -7.209549487142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.57884641,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.894000Z",
"spacegroup": 65
},
{
"id": "mp-1068021",
"created_at": "2022-09-04T14:43:07.474366Z",
"structure_string": "Sm1 Mg2 Bi2\n1.0\n2.434844 -4.217273 0.000000\n2.434844 4.217273 0.000000\n0.000000 0.000000 7.405709\nSm Mg Bi\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.666667 0.333333 0.357478 Mg\n0.333333 0.666667 0.642522 Mg\n0.666667 0.333333 0.759584 Bi\n0.333333 0.666667 0.240416 Bi\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sm",
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg-Sm",
"density": 6.735751476023,
"density_atomic": 0.0328753593814786,
"volume": 152.08959214653976,
"volume_molar": 18.31809864074906,
"formula_full": "Sm1 Mg2 Bi2",
"formula_reduced": "Sm(MgBi)2",
"formula_anonymous": "AB2C2",
"energy": -17.75724415,
"energy_per_atom": -3.5514488299999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.75724415,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0083885,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.361000Z",
"spacegroup": 164
},
{
"id": "mp-1200575",
"created_at": "2022-09-04T14:43:10.200653Z",
"structure_string": "Sc16 B48 Rh68\n1.0\n10.803144 0.000000 0.000000\n0.000000 9.233986 0.000000\n0.000000 3.070890 15.905123\nSc B Rh\n16 48 68\ndirect\n0.626080 0.995675 0.756472 Sc\n0.126080 0.004325 0.743528 Sc\n0.373920 0.004325 0.243528 Sc\n0.873920 0.995675 0.256472 Sc\n0.876189 0.747347 0.999171 Sc\n0.376189 0.252653 0.500829 Sc\n0.123811 0.252653 0.000829 Sc\n0.623811 0.747347 0.499171 Sc\n0.877771 0.472254 0.750388 Sc\n0.377771 0.527746 0.749612 Sc\n0.122229 0.527746 0.249612 Sc\n0.622229 0.472254 0.250388 Sc\n0.861321 0.229391 0.513737 Sc\n0.361321 0.770609 0.986263 Sc\n0.138679 0.770609 0.486263 Sc\n0.638679 0.229391 0.013737 Sc\n0.547472 0.996573 0.596684 B\n0.047472 0.003427 0.903316 B\n0.452528 0.003427 0.403316 B\n0.952528 0.996573 0.096684 B\n0.225711 0.994594 0.590887 B\n0.725711 0.005406 0.909113 B\n0.774289 0.005406 0.409113 B\n0.274289 0.994594 0.090887 B\n0.877226 0.951618 0.703984 B\n0.377226 0.048382 0.796016 B\n0.122774 0.048382 0.296016 B\n0.622774 0.951618 0.203984 B\n0.865765 0.923047 0.504727 B\n0.365765 0.076953 0.995273 B\n0.134235 0.076953 0.495273 B\n0.634235 0.923047 0.004727 B\n0.552180 0.711588 0.800104 B\n0.052180 0.288412 0.699896 B\n0.447820 0.288412 0.199896 B\n0.947820 0.711588 0.300104 B\n0.885192 0.690913 0.852198 B\n0.385192 0.309087 0.647802 B\n0.114808 0.309087 0.147802 B\n0.614808 0.690913 0.352198 B\n0.059852 0.659508 0.639069 B\n0.559852 0.340492 0.860931 B\n0.940148 0.340492 0.360931 B\n0.440148 0.659508 0.139069 B\n0.702674 0.657950 0.649008 B\n0.202674 0.342050 0.850992 B\n0.297326 0.342050 0.350992 B\n0.797326 0.657950 0.149008 B\n0.870867 0.572070 0.501990 B\n0.370867 0.427930 0.998010 B\n0.129133 0.427930 0.498010 B\n0.629133 0.572070 0.001990 B\n0.622159 0.396445 0.504822 B\n0.122159 0.603555 0.995178 B\n0.377841 0.603555 0.495178 B\n0.877841 0.396445 0.004822 B\n0.881312 0.313873 0.906562 B\n0.381312 0.686127 0.593438 B\n0.118688 0.686127 0.093438 B\n0.618688 0.313873 0.406562 B\n0.702651 0.285362 0.708140 B\n0.202651 0.714638 0.791860 B\n0.297349 0.714638 0.291860 B\n0.797349 0.285362 0.208140 B\n0.012859 0.957590 0.588950 Rh\n0.512859 0.042410 0.911050 Rh\n0.987141 0.042410 0.411050 Rh\n0.487141 0.957590 0.088950 Rh\n0.745596 0.956124 0.604154 Rh\n0.245596 0.043876 0.895846 Rh\n0.254404 0.043876 0.395846 Rh\n0.754404 0.956124 0.104154 Rh\n0.879929 0.931966 0.839893 Rh\n0.379929 0.068034 0.660107 Rh\n0.120071 0.068034 0.160107 Rh\n0.620071 0.931966 0.339893 Rh\n0.109069 0.913374 0.034743 Rh\n0.609069 0.086626 0.465257 Rh\n0.890931 0.086626 0.965257 Rh\n0.390931 0.913374 0.534743 Rh\n0.104155 0.783959 0.893849 Rh\n0.604155 0.216041 0.606151 Rh\n0.895845 0.216041 0.106151 Rh\n0.395845 0.783959 0.393849 Rh\n0.647067 0.781285 0.911173 Rh\n0.147067 0.218715 0.588827 Rh\n0.352933 0.218715 0.088827 Rh\n0.852933 0.781285 0.411173 Rh\n0.227666 0.768099 0.655994 Rh\n0.727666 0.231901 0.844006 Rh\n0.772334 0.231901 0.344006 Rh\n0.272334 0.768099 0.155994 Rh\n0.531098 0.763722 0.662533 Rh\n0.031098 0.236278 0.837467 Rh\n0.468902 0.236278 0.337467 Rh\n0.968902 0.763722 0.162533 Rh\n0.000865 0.756622 0.742335 Rh\n0.500865 0.243378 0.757665 Rh\n0.999135 0.243378 0.257665 Rh\n0.499135 0.756622 0.242335 Rh\n0.749882 0.747105 0.756718 Rh\n0.249882 0.252895 0.743282 Rh\n0.250118 0.252895 0.243282 Rh\n0.750118 0.747105 0.256718 Rh\n0.877012 0.715757 0.590084 Rh\n0.377012 0.284243 0.909916 Rh\n0.122988 0.284243 0.409916 Rh\n0.622988 0.715757 0.090084 Rh\n0.508027 0.534064 0.906274 Rh\n0.008027 0.465936 0.593726 Rh\n0.491973 0.465936 0.093726 Rh\n0.991973 0.534064 0.406274 Rh\n0.754334 0.510549 0.909445 Rh\n0.254334 0.489451 0.590555 Rh\n0.245666 0.489451 0.090555 Rh\n0.745666 0.510549 0.409445 Rh\n0.627365 0.496011 0.750878 Rh\n0.127365 0.503989 0.749122 Rh\n0.372635 0.503989 0.249122 Rh\n0.872635 0.496011 0.250878 Rh\n0.500541 0.490845 0.592391 Rh\n0.000541 0.509155 0.907609 Rh\n0.499459 0.509155 0.407609 Rh\n0.999459 0.490845 0.092391 Rh\n0.744707 0.463300 0.596505 Rh\n0.244707 0.536700 0.903495 Rh\n0.255293 0.536700 0.403495 Rh\n0.755293 0.463300 0.096505 Rh\n0.877935 0.184903 0.683816 Rh\n0.377935 0.815097 0.816184 Rh\n0.122065 0.815097 0.316184 Rh\n0.622065 0.184903 0.183816 Rh\n",
"nsites": 132,
"nelements": 3,
"elements": [
"Sc",
"B",
"Rh"
],
"chemical_system": "B-Rh-Sc",
"density": 8.6194251073779,
"density_atomic": 0.0831950567630005,
"volume": 1586.6327295867009,
"volume_molar": 7.238580024237978,
"formula_full": "Sc16 B48 Rh68",
"formula_reduced": "Sc4B12Rh17",
"formula_anonymous": "A4B12C17",
"energy": -1004.49082706,
"energy_per_atom": -7.609778992878788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1004.49082706,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0601775,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.839000Z",
"spacegroup": 14
},
{
"id": "mp-764926",
"created_at": "2022-09-04T14:43:10.196330Z",
"structure_string": "Li5 Co2 Cu2 P4 O16\n1.0\n4.858154 0.000000 0.000000\n0.096486 6.213566 0.000000\n0.539910 0.376826 10.214552\nLi Co Cu P O\n5 2 2 4 16\ndirect\n0.044883 0.485981 0.018793 Li\n0.106813 0.978517 0.131996 Li\n0.534871 0.999598 0.462330 Li\n0.459402 0.509178 0.524402 Li\n0.894648 0.023470 0.869549 Li\n0.544830 0.731622 0.214368 Co\n0.455591 0.261587 0.784281 Co\n0.085257 0.270958 0.302038 Cu\n0.915850 0.731012 0.703797 Cu\n0.603256 0.245977 0.095888 P\n0.086309 0.753959 0.401801 P\n0.911091 0.252192 0.600705 P\n0.399999 0.754060 0.903953 P\n0.300147 0.744883 0.053203 O\n0.283483 0.255084 0.112249 O\n0.720651 0.034040 0.160553 O\n0.733152 0.444019 0.158005 O\n0.243412 0.556587 0.339526 O\n0.224579 0.947933 0.320243 O\n0.771502 0.748953 0.393715 O\n0.819559 0.230068 0.458685 O\n0.180897 0.762653 0.544089 O\n0.224995 0.270926 0.607394 O\n0.787252 0.060756 0.687477 O\n0.745798 0.451210 0.657869 O\n0.271321 0.553042 0.844847 O\n0.276150 0.965652 0.842304 O\n0.717489 0.749980 0.888067 O\n0.700987 0.252631 0.948265 O\n",
"nsites": 29,
"nelements": 5,
"elements": [
"Li",
"Co",
"Cu",
"P",
"O"
],
"chemical_system": "Co-Cu-Li-O-P",
"density": 3.55193115965066,
"density_atomic": 0.09405166341882192,
"volume": 308.3411706485186,
"volume_molar": 6.403013557753653,
"formula_full": "Li5 Co2 Cu2 P4 O16",
"formula_reduced": "Li5Co2Cu2(PO4)4",
"formula_anonymous": "A2B2C4D5E16",
"energy": -199.06840282,
"energy_per_atom": -6.864427683448276,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.80040282,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5008315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.647000Z",
"spacegroup": 1
},
{
"id": "mp-1219827",
"created_at": "2022-09-04T14:43:07.467282Z",
"structure_string": "Pu4 Al4 Fe4\n1.0\n2.724415 -4.480361 0.000000\n2.724415 4.480361 0.000000\n0.000000 0.000000 8.545909\nPu Al Fe\n4 4 4\ndirect\n0.660993 0.339007 0.294333 Pu\n0.336534 0.663466 0.171132 Pu\n0.336534 0.663466 0.828868 Pu\n0.660993 0.339007 0.705667 Pu\n0.005624 0.994376 0.244495 Al\n0.005624 0.994376 0.755505 Al\n0.650223 0.838879 0.500000 Al\n0.161121 0.349777 0.500000 Al\n0.158100 0.841900 0.500000 Fe\n0.335404 0.154349 0.000000 Fe\n0.845651 0.664596 0.000000 Fe\n0.840966 0.159034 0.000000 Fe\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pu",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Pu",
"density": 10.405234508677038,
"density_atomic": 0.05751838924293261,
"volume": 208.62892994651207,
"volume_molar": 10.469939856217291,
"formula_full": "Pu4 Al4 Fe4",
"formula_reduced": "PuAlFe",
"formula_anonymous": "ABC",
"energy": -101.69014134,
"energy_per_atom": -8.474178445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.69014134,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3370289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.773000Z",
"spacegroup": 38
}
]
}