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=energy_above_hull&page=12097",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12095",
"results": [
{
"id": "mp-1228381",
"created_at": "2022-09-04T14:47:59.284223Z",
"structure_string": "Ba3 La1 Y2 Cu6 O14\n1.0\n0.000000 3.934910 11.653493\n3.819064 0.000000 11.653493\n3.819064 3.934910 0.000000\nBa La Y Cu O\n3 1 2 6 14\ndirect\n0.591011 0.591011 0.408989 Ba\n0.092670 0.092670 0.907330 Ba\n0.907659 0.907659 0.092341 Ba\n0.409672 0.409672 0.590328 La\n0.251195 0.251195 0.748805 Y\n0.750642 0.750642 0.249358 Y\n0.998390 0.998390 0.501610 Cu\n0.498390 0.498390 0.001610 Cu\n0.679038 0.679038 0.820962 Cu\n0.179038 0.179038 0.320962 Cu\n0.822339 0.822339 0.677661 Cu\n0.322339 0.322339 0.177661 Cu\n0.578720 0.578720 0.921280 O\n0.078720 0.078720 0.421280 O\n0.917437 0.917437 0.582563 O\n0.417437 0.417437 0.082563 O\n0.940984 0.442669 0.557331 O\n0.442669 0.940984 0.059016 O\n0.939712 0.439465 0.060288 O\n0.439465 0.939712 0.560535 O\n0.069528 0.559895 0.440105 O\n0.559895 0.069528 0.930472 O\n0.068468 0.561555 0.931532 O\n0.561555 0.068468 0.438445 O\n0.705962 0.277066 0.294038 O\n0.277066 0.705962 0.722934 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Ba",
"La",
"Y",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-La-O-Y",
"density": 6.324350456564466,
"density_atomic": 0.0742327402922973,
"volume": 350.2497671192379,
"volume_molar": 8.112513072112579,
"formula_full": "Ba3 La1 Y2 Cu6 O14",
"formula_reduced": "Ba3LaY2(Cu3O7)2",
"formula_anonymous": "AB2C3D6E14",
"energy": -176.73337736,
"energy_per_atom": -6.79743759076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.11537736,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.632000Z",
"spacegroup": 42
},
{
"id": "mp-1103440",
"created_at": "2022-09-04T14:47:59.316745Z",
"structure_string": "Gd4 Zn4 Rh4\n1.0\n4.094430 0.000000 0.000000\n0.000000 7.030941 0.000000\n0.000000 0.000000 8.198763\nGd Zn Rh\n4 4 4\ndirect\n0.250000 0.037442 0.315905 Gd\n0.250000 0.537442 0.184095 Gd\n0.750000 0.962558 0.684095 Gd\n0.750000 0.462558 0.815905 Gd\n0.250000 0.636406 0.562881 Zn\n0.250000 0.136406 0.937119 Zn\n0.750000 0.363594 0.437119 Zn\n0.750000 0.863594 0.062881 Zn\n0.250000 0.257101 0.622368 Rh\n0.250000 0.757101 0.877632 Rh\n0.750000 0.742899 0.377632 Rh\n0.750000 0.242899 0.122368 Rh\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Gd",
"Zn",
"Rh"
],
"chemical_system": "Gd-Rh-Zn",
"density": 9.162012812530003,
"density_atomic": 0.05084239604230171,
"volume": 236.02349484111258,
"volume_molar": 11.844722571669282,
"formula_full": "Gd4 Zn4 Rh4",
"formula_reduced": "GdZnRh",
"formula_anonymous": "ABC",
"energy": -99.34041266,
"energy_per_atom": -8.278367721666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.34041266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.1587671,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.440000Z",
"spacegroup": 62
},
{
"id": "mp-1183680",
"created_at": "2022-09-04T14:48:30.572706Z",
"structure_string": "Co1 W3\n1.0\n3.907351 0.000000 0.000000\n0.000000 3.907351 0.000000\n0.000000 0.000000 3.907351\nCo W\n1 3\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 W\n0.500000 0.000000 0.500000 W\n0.500000 0.500000 0.000000 W\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Co",
"W"
],
"chemical_system": "Co-W",
"density": 16.992379182196967,
"density_atomic": 0.06705215086496324,
"volume": 59.65505876247916,
"volume_molar": 8.981279022843022,
"formula_full": "Co1 W3",
"formula_reduced": "CoW3",
"formula_anonymous": "AB3",
"energy": -44.95502969,
"energy_per_atom": -11.2387574225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.95502969,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0271078,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:48.036000Z",
"spacegroup": 221
},
{
"id": "mp-1235242",
"created_at": "2022-09-04T14:47:56.163503Z",
"structure_string": "Li1 Fe8 O12 F4\n1.0\n-0.000143 0.000023 -5.974952\n4.553633 4.560308 0.000091\n5.187196 -5.193300 2.987599\nLi Fe O F\n1 8 12 4\ndirect\n0.531194 0.750001 0.249987 Li\n0.493430 0.009988 0.987991 Fe\n0.007134 0.997479 0.008948 Fe\n0.778138 0.500193 0.054709 Fe\n0.233363 0.492770 0.973990 Fe\n0.509397 0.007179 0.526031 Fe\n0.973408 0.999835 0.445262 Fe\n0.755368 0.489989 0.512021 Fe\n0.248207 0.502519 0.491076 Fe\n0.828381 0.995538 0.173465 O\n0.502940 0.310056 0.999038 O\n0.998189 0.304273 0.005704 O\n0.499960 0.694873 0.008474 O\n0.753975 0.189957 0.501032 O\n0.242495 0.195724 0.494264 O\n0.005694 0.691049 0.008085 O\n0.167495 0.002999 0.844378 O\n0.904945 0.504411 0.326516 O\n0.573017 0.497116 0.655573 O\n0.741478 0.805142 0.491449 O\n0.247526 0.808917 0.491963 O\n0.358183 0.998262 0.207578 F\n0.654088 0.996565 0.802220 F\n0.400635 0.501727 0.292475 F\n0.101777 0.503438 0.697773 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 4.240071171650071,
"density_atomic": 0.08845348063454186,
"volume": 282.6344403934884,
"volume_molar": 6.808257534693667,
"formula_full": "Li1 Fe8 O12 F4",
"formula_reduced": "LiFe8(O3F)4",
"formula_anonymous": "AB4C8D12",
"energy": -179.20236259,
"energy_per_atom": -7.1680945036,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.06236259,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.9971224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.035000Z",
"spacegroup": 5
},
{
"id": "mp-726324",
"created_at": "2022-09-04T14:47:56.204366Z",
"structure_string": "Na6 Zn1 H4 S4 O18\n1.0\n6.133168 0.000000 0.000000\n-1.813841 6.672197 0.000000\n-0.462179 -3.694694 9.551177\nNa Zn H S O\n6 1 4 4 18\ndirect\n0.440113 0.601175 0.106768 Na\n0.559887 0.398825 0.893232 Na\n0.958249 0.883931 0.331858 Na\n0.041751 0.116069 0.668142 Na\n0.391304 0.274935 0.463449 Na\n0.608696 0.725065 0.536551 Na\n0.000000 0.000000 0.000000 Zn\n0.991056 0.497654 0.134465 H\n0.008944 0.502346 0.865535 H\n0.912533 0.674992 0.968887 H\n0.087467 0.325008 0.031113 H\n0.875486 0.408119 0.325292 S\n0.124514 0.591881 0.674708 S\n0.445828 0.006173 0.199172 S\n0.554172 0.993827 0.800828 S\n0.823291 0.701344 0.181695 O\n0.176709 0.298656 0.818305 O\n0.012414 0.433768 0.421301 O\n0.987586 0.566232 0.578699 O\n0.012745 0.273558 0.315859 O\n0.987255 0.726442 0.684141 O\n0.653289 0.240378 0.373356 O\n0.346711 0.759622 0.626644 O\n0.635122 0.225779 0.126429 O\n0.364878 0.774221 0.873571 O\n0.536296 0.752797 0.346023 O\n0.463704 0.247203 0.653977 O\n0.334154 0.917880 0.123954 O\n0.665846 0.082120 0.876046 O\n0.270270 0.126006 0.197079 O\n0.729730 0.873994 0.802921 O\n0.033730 0.659005 0.038258 O\n0.966270 0.340995 0.961742 O\n",
"nsites": 33,
"nelements": 5,
"elements": [
"Na",
"Zn",
"H",
"S",
"O"
],
"chemical_system": "H-Na-O-S-Zn",
"density": 2.6495034508464492,
"density_atomic": 0.0844312705741921,
"volume": 390.8504488393549,
"volume_molar": 7.132595209150829,
"formula_full": "Na6 Zn1 H4 S4 O18",
"formula_reduced": "Na6ZnH4(S2O9)2",
"formula_anonymous": "AB4C4D6E18",
"energy": -40.85885916,
"energy_per_atom": -1.2381472472727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.24485916,
"band_gap": 0.0179,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9997049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.647000Z",
"spacegroup": 2
},
{
"id": "mp-1221673",
"created_at": "2022-09-04T14:47:56.776491Z",
"structure_string": "Mn2 Cr2 P4\n1.0\n3.010541 0.000000 0.000000\n0.000000 5.310385 0.000000\n0.000000 0.000000 5.952994\nMn Cr P\n2 2 4\ndirect\n0.000000 0.506524 0.441724 Mn\n0.000000 0.006524 0.558276 Mn\n0.500000 0.495719 0.050852 Cr\n0.500000 0.995719 0.949148 Cr\n0.500000 0.312882 0.681983 P\n0.500000 0.812882 0.318017 P\n0.000000 0.684875 0.806831 P\n0.000000 0.184875 0.193169 P\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"P"
],
"chemical_system": "Cr-Mn-P",
"density": 5.8932600584139285,
"density_atomic": 0.08405895519499894,
"volume": 95.17129949381,
"volume_molar": 7.164187023298007,
"formula_full": "Mn2 Cr2 P4",
"formula_reduced": "MnCrP2",
"formula_anonymous": "ABC2",
"energy": -63.74247374,
"energy_per_atom": -7.9678092175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.74247374,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.411721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.090000Z",
"spacegroup": 26
},
{
"id": "mp-1191609",
"created_at": "2022-09-04T14:47:56.848984Z",
"structure_string": "V4 Fe2 Ag2 O14\n1.0\n-5.710691 0.000000 0.000000\n1.468390 7.455581 0.000000\n-0.075162 -3.399225 -7.008089\nV Fe Ag O\n4 2 2 14\ndirect\n0.307952 0.227575 0.212406 V\n0.692048 0.772425 0.787594 V\n0.295474 0.217525 0.746078 V\n0.704526 0.782475 0.253922 V\n0.824540 0.318983 0.523033 Fe\n0.175460 0.681017 0.476967 Fe\n0.172991 0.664842 0.963119 Ag\n0.827009 0.335158 0.036881 Ag\n0.102662 0.368152 0.361306 O\n0.897338 0.631848 0.638694 O\n0.076949 0.344602 0.726324 O\n0.923051 0.655398 0.273676 O\n0.219635 0.972094 0.594344 O\n0.780365 0.027906 0.405656 O\n0.324302 0.254619 0.990489 O\n0.675698 0.745381 0.009511 O\n0.567634 0.322960 0.697844 O\n0.432366 0.677040 0.302156 O\n0.590793 0.304625 0.325914 O\n0.409207 0.695375 0.674086 O\n0.211101 0.987254 0.158566 O\n0.788899 0.012746 0.841434 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"V",
"Fe",
"Ag",
"O"
],
"chemical_system": "Ag-Fe-O-V",
"density": 4.202736042344309,
"density_atomic": 0.07373147427952943,
"volume": 298.3800366800479,
"volume_molar": 8.16766627664187,
"formula_full": "V4 Fe2 Ag2 O14",
"formula_reduced": "V2FeAgO7",
"formula_anonymous": "ABC2D7",
"energy": -170.59738846000002,
"energy_per_atom": -7.754426748181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.66738846,
"band_gap": 1.3407999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0010687,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.838000Z",
"spacegroup": 2
},
{
"id": "mp-1212984",
"created_at": "2022-09-04T14:47:56.856530Z",
"structure_string": "Dy4 Mn4 Fe4 O20\n1.0\n5.791534 0.000000 0.000000\n0.000000 7.348147 0.000000\n0.000000 0.000000 8.611017\nDy Mn Fe O\n4 4 4 20\ndirect\n0.500000 0.366020 0.330782 Dy\n0.500000 0.633980 0.669218 Dy\n0.500000 0.133980 0.830782 Dy\n0.500000 0.866020 0.169218 Dy\n0.250774 0.000000 0.500000 Mn\n0.749226 0.000000 0.500000 Mn\n0.749226 0.500000 0.000000 Mn\n0.250774 0.500000 0.000000 Mn\n0.000000 0.107122 0.146157 Fe\n0.000000 0.892878 0.853843 Fe\n0.000000 0.392878 0.646157 Fe\n0.000000 0.607122 0.353843 Fe\n0.500000 0.338251 0.057386 O\n0.500000 0.661749 0.942614 O\n0.500000 0.161749 0.557386 O\n0.500000 0.838251 0.442614 O\n0.233241 0.000000 0.000000 O\n0.766759 0.000000 0.000000 O\n0.766759 0.500000 0.500000 O\n0.233241 0.500000 0.500000 O\n0.259617 0.105861 0.295020 O\n0.740383 0.894139 0.704980 O\n0.259617 0.894139 0.704980 O\n0.740383 0.394139 0.795020 O\n0.740383 0.105861 0.295020 O\n0.259617 0.605861 0.204980 O\n0.740383 0.605861 0.204980 O\n0.259617 0.394139 0.795020 O\n0.000000 0.349697 0.070657 O\n0.000000 0.650303 0.929343 O\n0.000000 0.150303 0.570657 O\n0.000000 0.849697 0.429343 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Dy",
"Mn",
"Fe",
"O"
],
"chemical_system": "Dy-Fe-Mn-O",
"density": 6.4032772021429,
"density_atomic": 0.08732208274017747,
"volume": 366.4594223572795,
"volume_molar": 6.896469450824464,
"formula_full": "Dy4 Mn4 Fe4 O20",
"formula_reduced": "DyMnFeO5",
"formula_anonymous": "ABCD5",
"energy": -268.78953852,
"energy_per_atom": -8.39967307875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.35353852,
"band_gap": 1.146,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0014324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.418000Z",
"spacegroup": 55
},
{
"id": "mp-720460",
"created_at": "2022-09-04T14:47:56.870665Z",
"structure_string": "Na9 Zr8 Si4 P8 O48\n1.0\n7.969172 0.053874 4.905719\n2.742191 7.496658 4.961835\n-0.091438 0.092649 18.722659\nNa Zr Si P O\n9 8 4 8 48\ndirect\n0.127114 0.389819 0.377636 Na\n0.445499 0.592875 0.227181 Na\n0.646366 0.240843 0.435515 Na\n0.108252 0.396446 0.876996 Na\n0.904627 0.642562 0.123736 Na\n0.078625 0.942196 0.481803 Na\n0.379902 0.607118 0.756119 Na\n0.683564 0.220941 0.936704 Na\n0.889919 0.591485 0.626408 Na\n0.142568 0.132804 0.082206 Zr\n0.385088 0.343561 0.171803 Zr\n0.142044 0.138267 0.583271 Zr\n0.379889 0.334081 0.673089 Zr\n0.648912 0.646698 0.325342 Zr\n0.873123 0.849743 0.412388 Zr\n0.642041 0.646638 0.831064 Zr\n0.908169 0.839120 0.897445 Zr\n0.045580 0.737022 0.233428 Si\n0.434904 0.034741 0.384003 Si\n0.041601 0.744966 0.688148 Si\n0.442118 0.039351 0.882538 Si\n0.746825 0.472828 0.021871 P\n0.263411 0.518878 0.473309 P\n0.547893 0.946637 0.126574 P\n0.001642 0.247208 0.272208 P\n0.746092 0.462190 0.522307 P\n0.263725 0.516964 0.979417 P\n0.558138 0.942606 0.622866 P\n0.015041 0.249782 0.767176 P\n0.310081 0.466997 0.060834 O\n0.057676 0.926132 0.157250 O\n0.506789 0.102188 0.151428 O\n0.218970 0.562455 0.210597 O\n0.597900 0.037408 0.401096 O\n0.256915 0.064639 0.469092 O\n0.400569 0.212488 0.296824 O\n0.591011 0.439878 0.113651 O\n0.229831 0.367532 0.479818 O\n0.092084 0.690543 0.472283 O\n0.379588 0.971150 0.118691 O\n0.750762 0.008814 0.316914 O\n0.920921 0.314528 0.033104 O\n0.762262 0.650724 0.994219 O\n0.425515 0.550876 0.386365 O\n0.313158 0.460137 0.553947 O\n0.584886 0.764257 0.207160 O\n0.056834 0.934299 0.657376 O\n0.714532 0.932723 0.044069 O\n0.533723 0.100366 0.638995 O\n0.219267 0.564982 0.699268 O\n0.607663 0.047593 0.893560 O\n0.020564 0.232571 0.187208 O\n0.808999 0.407028 0.290258 O\n0.491704 0.851404 0.372680 O\n0.270198 0.071557 0.968972 O\n0.957848 0.072813 0.360746 O\n0.394935 0.214824 0.795285 O\n0.713295 0.472947 0.445818 O\n0.591641 0.426131 0.610823 O\n0.239241 0.356074 0.991130 O\n0.091903 0.682675 0.979270 O\n0.868626 0.709684 0.252960 O\n0.390946 0.985873 0.606792 O\n0.758878 0.010676 0.810652 O\n0.922786 0.305886 0.530759 O\n0.762114 0.639324 0.498947 O\n0.426585 0.546426 0.892547 O\n0.051821 0.713687 0.325888 O\n0.585887 0.764103 0.703949 O\n0.728130 0.918971 0.539093 O\n0.025491 0.258625 0.675515 O\n0.824652 0.405707 0.790618 O\n0.495372 0.857357 0.870066 O\n0.984526 0.070752 0.844480 O\n0.707338 0.471092 0.951186 O\n0.859071 0.711698 0.762852 O\n0.084244 0.700236 0.825915 O\n",
"nsites": 77,
"nelements": 5,
"elements": [
"Na",
"Zr",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Si-Zr",
"density": 3.070408811823682,
"density_atomic": 0.06895395209138074,
"volume": 1116.6872625075398,
"volume_molar": 8.733568674960358,
"formula_full": "Na9 Zr8 Si4 P8 O48",
"formula_reduced": "Na9Zr8Si4(PO6)8",
"formula_anonymous": "A4B8C8D9E48",
"energy": -597.0403005500001,
"energy_per_atom": -7.753770137012988,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -574.72030055,
"band_gap": 1.3802000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.999584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.018000Z",
"spacegroup": 1
},
{
"id": "mp-4648",
"created_at": "2022-09-04T14:47:56.873215Z",
"structure_string": "K4 Te4 F20\n1.0\n4.917081 0.000000 0.000000\n0.000000 9.432406 0.000000\n0.000000 0.000000 11.501892\nK Te F\n4 4 20\ndirect\n0.510532 0.250000 0.000000 K\n0.489468 0.750000 0.500000 K\n0.489468 0.750000 0.000000 K\n0.510532 0.250000 0.500000 K\n0.125143 0.061260 0.250000 Te\n0.125143 0.438740 0.750000 Te\n0.874857 0.561260 0.250000 Te\n0.874857 0.938740 0.750000 Te\n0.607669 0.790099 0.750000 F\n0.607669 0.709901 0.250000 F\n0.392331 0.290099 0.750000 F\n0.392331 0.209901 0.250000 F\n0.972516 0.187718 0.373858 F\n0.972516 0.312282 0.626142 F\n0.027484 0.687718 0.126142 F\n0.027484 0.812282 0.873858 F\n0.378225 0.988579 0.126722 F\n0.378225 0.511421 0.873278 F\n0.621775 0.488579 0.373278 F\n0.621775 0.011421 0.626722 F\n0.621775 0.011421 0.873278 F\n0.621775 0.488579 0.126722 F\n0.378225 0.511421 0.626722 F\n0.378225 0.988579 0.373278 F\n0.972516 0.187718 0.126142 F\n0.972516 0.312282 0.873858 F\n0.027484 0.687718 0.373858 F\n0.027484 0.812282 0.626142 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Te",
"F"
],
"chemical_system": "F-K-Te",
"density": 3.258349053333635,
"density_atomic": 0.05248786376878481,
"volume": 533.4566505381755,
"volume_molar": 11.47339656749651,
"formula_full": "K4 Te4 F20",
"formula_reduced": "KTeF5",
"formula_anonymous": "ABC5",
"energy": -131.93393536,
"energy_per_atom": -4.711926262857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.69393536,
"band_gap": 5.2046,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0034876,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.955000Z",
"spacegroup": 57
},
{
"id": "mp-978098",
"created_at": "2022-09-04T14:47:56.948959Z",
"structure_string": "Ho4 Mn4 B16\n1.0\n3.393974 0.000000 0.000000\n0.000000 5.893647 0.000000\n0.000000 0.000000 11.396497\nHo Mn B\n4 4 16\ndirect\n0.500000 0.626147 0.150436 Ho\n0.500000 0.373853 0.849564 Ho\n0.500000 0.126147 0.349564 Ho\n0.500000 0.873853 0.650436 Ho\n0.500000 0.627611 0.416249 Mn\n0.500000 0.372389 0.583751 Mn\n0.500000 0.127611 0.083751 Mn\n0.500000 0.872389 0.916249 Mn\n0.000000 0.975262 0.191157 B\n0.000000 0.024738 0.808843 B\n0.000000 0.475262 0.308843 B\n0.000000 0.524738 0.691157 B\n0.000000 0.781445 0.316136 B\n0.000000 0.218555 0.683864 B\n0.000000 0.281445 0.183864 B\n0.000000 0.718555 0.816136 B\n0.000000 0.862163 0.467756 B\n0.000000 0.137837 0.532244 B\n0.000000 0.362163 0.032244 B\n0.000000 0.637837 0.967756 B\n0.000000 0.887629 0.046449 B\n0.000000 0.112371 0.953551 B\n0.000000 0.387629 0.453551 B\n0.000000 0.612371 0.546449 B\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ho",
"Mn",
"B"
],
"chemical_system": "B-Ho-Mn",
"density": 7.666309269698644,
"density_atomic": 0.10528032815433645,
"volume": 227.96281528318403,
"volume_molar": 5.720100673671723,
"formula_full": "Ho4 Mn4 B16",
"formula_reduced": "HoMnB4",
"formula_anonymous": "ABC4",
"energy": -177.8712437,
"energy_per_atom": -7.411301820833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.8712437,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0015028,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.351000Z",
"spacegroup": 55
},
{
"id": "mp-1219934",
"created_at": "2022-09-04T14:47:56.175221Z",
"structure_string": "Rb3 Cr20 Te32\n1.0\n6.647310 6.003102 6.625141\n-6.640263 10.011436 -6.637662\n-6.619285 -6.014604 7.827064\nRb Cr Te\n3 20 32\ndirect\n0.619689 0.119635 0.499941 Rb\n0.875000 0.375000 0.500000 Rb\n0.130311 0.630365 0.500059 Rb\n0.944906 0.611440 0.963929 Cr\n0.694176 0.360888 0.963194 Cr\n0.444516 0.111051 0.961730 Cr\n0.195832 0.862054 0.963601 Cr\n0.055824 0.389112 0.036806 Cr\n0.805094 0.138560 0.036071 Cr\n0.554168 0.887946 0.036399 Cr\n0.305484 0.638949 0.038270 Cr\n0.243263 0.251095 0.661966 Cr\n0.992406 0.000634 0.661571 Cr\n0.742390 0.752355 0.662739 Cr\n0.493583 0.502383 0.662509 Cr\n0.757594 0.749366 0.338429 Cr\n0.506737 0.498905 0.338034 Cr\n0.256417 0.247617 0.337491 Cr\n0.007610 0.997645 0.337261 Cr\n0.750172 0.750126 0.000121 Cr\n0.500287 0.500348 0.000451 Cr\n0.249713 0.249652 0.999549 Cr\n0.999828 0.999874 0.999879 Cr\n0.005899 0.853043 0.761009 Te\n0.756074 0.602956 0.761014 Te\n0.505968 0.352846 0.761481 Te\n0.256039 0.103627 0.762453 Te\n0.993925 0.147043 0.238986 Te\n0.744100 0.896956 0.238991 Te\n0.493960 0.646374 0.237547 Te\n0.244031 0.397154 0.238519 Te\n0.766627 0.602096 0.435908 Te\n0.516248 0.351746 0.435560 Te\n0.266008 0.101037 0.434925 Te\n0.016740 0.851724 0.435108 Te\n0.233751 0.398253 0.564440 Te\n0.983372 0.147903 0.564092 Te\n0.733259 0.898275 0.564892 Te\n0.483991 0.648963 0.565075 Te\n0.232635 0.401516 0.902628 Te\n0.982340 0.151315 0.902161 Te\n0.732275 0.902137 0.902550 Te\n0.482332 0.652349 0.902864 Te\n0.767660 0.598685 0.097839 Te\n0.517365 0.348484 0.097372 Te\n0.267668 0.097651 0.097136 Te\n0.017725 0.847863 0.097450 Te\n0.121753 0.632414 0.841951 Te\n0.870919 0.381968 0.841351 Te\n0.621247 0.132195 0.841584 Te\n0.371795 0.882707 0.841875 Te\n0.879081 0.368032 0.158649 Te\n0.628247 0.117586 0.158049 Te\n0.378205 0.867293 0.158125 Te\n0.128753 0.617805 0.158416 Te\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Rb",
"Cr",
"Te"
],
"chemical_system": "Cr-Rb-Te",
"density": 5.819862689084054,
"density_atomic": 0.03583293385194627,
"volume": 1534.9008324924716,
"volume_molar": 16.806161574383356,
"formula_full": "Rb3 Cr20 Te32",
"formula_reduced": "Rb3(Cr5Te8)4",
"formula_anonymous": "A3B20C32",
"energy": -325.71032541,
"energy_per_atom": -5.922005916545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.20632541,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 59.6821643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.172000Z",
"spacegroup": 2
}
]
}