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=formation_energy&page=1766",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=1764",
"results": [
{
"id": "mp-689940",
"created_at": "2022-09-04T14:46:26.315171Z",
"structure_string": "Co4 P4 O16\n1.0\n5.109462 0.000000 0.000000\n0.000000 6.716825 0.000000\n0.000000 0.000000 10.450005\nCo P O\n4 4 16\ndirect\n0.185133 0.783585 0.342447 Co\n0.314867 0.783585 0.842447 Co\n0.814867 0.283585 0.657553 Co\n0.685133 0.283585 0.157553 Co\n0.686420 0.037603 0.405006 P\n0.813580 0.037603 0.905006 P\n0.186420 0.537603 0.094994 P\n0.313580 0.537603 0.594994 P\n0.248340 0.573454 0.952260 O\n0.611039 0.501346 0.611263 O\n0.263155 0.725421 0.172832 O\n0.833440 0.850060 0.357788 O\n0.888961 0.501346 0.111263 O\n0.736845 0.225421 0.827168 O\n0.251660 0.573454 0.452260 O\n0.166560 0.350060 0.642212 O\n0.111039 0.001346 0.888737 O\n0.333440 0.350060 0.142212 O\n0.236845 0.725421 0.672832 O\n0.751660 0.073454 0.047740 O\n0.763155 0.225421 0.327168 O\n0.388961 0.001346 0.388737 O\n0.666560 0.850060 0.857788 O\n0.748340 0.073454 0.547740 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 2.8503937874980414,
"density_atomic": 0.06691993902042064,
"volume": 358.637505522478,
"volume_molar": 8.999023083631833,
"formula_full": "Co4 P4 O16",
"formula_reduced": "CoPO4",
"formula_anonymous": "ABC4",
"energy": -179.3993866,
"energy_per_atom": -7.474974441666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.8553866,
"band_gap": 1.1473,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999754,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.306000Z",
"spacegroup": 33
},
{
"id": "mp-555569",
"created_at": "2022-09-04T14:46:26.321015Z",
"structure_string": "Cr4 S6\n1.0\n5.872854 -3.010785 0.000000\n5.872854 3.010785 0.000000\n4.329340 0.000000 4.981170\nCr S\n4 6\ndirect\n0.677471 0.677471 0.677471 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.322529 0.322529 0.322529 Cr\n0.596507 0.902191 0.265784 S\n0.734216 0.403493 0.097809 S\n0.265784 0.596507 0.902191 S\n0.403493 0.097809 0.734216 S\n0.097809 0.734216 0.403493 S\n0.902191 0.265784 0.596507 S\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Cr",
"S"
],
"chemical_system": "Cr-S",
"density": 3.7742015686356165,
"density_atomic": 0.056768797182814544,
"volume": 176.15310692239348,
"volume_molar": 10.60818805197984,
"formula_full": "Cr4 S6",
"formula_reduced": "Cr2S3",
"formula_anonymous": "A2B3",
"energy": -73.37035127,
"energy_per_atom": -7.337035127,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.35235127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9998004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.725000Z",
"spacegroup": 148
},
{
"id": "mp-740759",
"created_at": "2022-09-04T14:46:26.328907Z",
"structure_string": "Yb19 Mg8 H54\n1.0\n-6.026712 6.026712 6.026712\n6.026712 -6.026712 6.026712\n6.026712 6.026712 -6.026712\nYb Mg H\n19 8 54\ndirect\n0.311546 0.965949 0.654404 Yb\n0.688454 0.034051 0.345596 Yb\n0.311546 0.657142 0.345596 Yb\n0.688454 0.342858 0.654404 Yb\n0.654404 0.311546 0.965949 Yb\n0.345596 0.688454 0.034051 Yb\n0.345596 0.311546 0.657142 Yb\n0.654404 0.688454 0.342858 Yb\n0.965949 0.654404 0.311546 Yb\n0.034051 0.345596 0.688454 Yb\n0.657142 0.345596 0.311546 Yb\n0.342858 0.654404 0.688454 Yb\n0.332870 0.000000 0.332870 Yb\n0.667130 0.000000 0.667130 Yb\n0.332870 0.332870 0.000000 Yb\n0.667130 0.667130 0.000000 Yb\n0.000000 0.332870 0.332870 Yb\n0.000000 0.667130 0.667130 Yb\n0.000000 0.000000 0.000000 Yb\n0.314659 0.000000 0.000000 Mg\n0.000000 0.000000 0.314659 Mg\n0.000000 0.314659 0.000000 Mg\n0.685341 0.685341 0.685341 Mg\n0.685341 0.000000 0.000000 Mg\n0.000000 0.000000 0.685341 Mg\n0.000000 0.685341 0.000000 Mg\n0.314659 0.314659 0.314659 Mg\n0.425390 0.946294 0.144492 H\n0.198198 0.053706 0.479097 H\n0.801802 0.280899 0.855508 H\n0.574610 0.719101 0.520903 H\n0.144492 0.425390 0.946294 H\n0.479097 0.198198 0.053706 H\n0.855508 0.801802 0.280899 H\n0.520903 0.574610 0.719101 H\n0.946294 0.144492 0.425390 H\n0.053706 0.479097 0.198198 H\n0.280899 0.855508 0.801802 H\n0.719101 0.520903 0.574610 H\n0.574610 0.053706 0.855508 H\n0.801802 0.946294 0.520903 H\n0.198198 0.719101 0.144492 H\n0.425390 0.280899 0.479097 H\n0.855508 0.574610 0.053706 H\n0.520903 0.801802 0.946294 H\n0.144492 0.198198 0.719101 H\n0.479097 0.425390 0.280899 H\n0.053706 0.855508 0.574610 H\n0.946294 0.520903 0.801802 H\n0.719101 0.144492 0.198198 H\n0.280899 0.479097 0.425390 H\n0.398470 0.217531 0.819061 H\n0.601530 0.782469 0.180939 H\n0.398470 0.579409 0.180939 H\n0.601530 0.420591 0.819061 H\n0.819061 0.398470 0.217531 H\n0.180939 0.601530 0.782469 H\n0.180939 0.398470 0.579409 H\n0.819061 0.601530 0.420591 H\n0.217531 0.819061 0.398470 H\n0.782469 0.180939 0.601530 H\n0.579409 0.180939 0.398470 H\n0.420591 0.819061 0.601530 H\n0.170828 0.062356 0.891529 H\n0.829172 0.937644 0.108471 H\n0.170828 0.279299 0.108471 H\n0.829172 0.720701 0.891529 H\n0.891529 0.170828 0.062356 H\n0.108471 0.829172 0.937644 H\n0.108471 0.170828 0.279299 H\n0.891529 0.829172 0.720701 H\n0.062356 0.891529 0.170828 H\n0.937644 0.108471 0.829172 H\n0.279299 0.108471 0.170828 H\n0.720701 0.891529 0.829172 H\n0.617207 0.500000 0.117207 H\n0.382793 0.500000 0.882793 H\n0.117207 0.617207 0.500000 H\n0.882793 0.382793 0.500000 H\n0.500000 0.117207 0.617207 H\n0.500000 0.882793 0.382793 H\n",
"nsites": 81,
"nelements": 3,
"elements": [
"Yb",
"Mg",
"H"
],
"chemical_system": "H-Mg-Yb",
"density": 6.707138365816934,
"density_atomic": 0.09250894174502079,
"volume": 875.5910344673222,
"volume_molar": 6.509793157723736,
"formula_full": "Yb19 Mg8 H54",
"formula_reduced": "Yb19(Mg4H27)2",
"formula_anonymous": "A8B19C54",
"energy": -274.13709754,
"energy_per_atom": -3.3844086116049383,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.47109754,
"band_gap": 2.7756000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002463,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.860000Z",
"spacegroup": 204
},
{
"id": "mp-980426",
"created_at": "2022-09-04T14:46:58.793239Z",
"structure_string": "Tm1 Al1 Ag2\n1.0\n0.000000 3.394857 3.394857\n3.394857 0.000000 3.394857\n3.394857 3.394857 0.000000\nTm Al Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Al",
"Ag"
],
"chemical_system": "Ag-Al-Tm",
"density": 8.73544496840805,
"density_atomic": 0.05111702139592968,
"volume": 78.25182083709028,
"volume_molar": 11.781086995181468,
"formula_full": "Tm1 Al1 Ag2",
"formula_reduced": "TmAlAg2",
"formula_anonymous": "ABC2",
"energy": -15.22357114,
"energy_per_atom": -3.805892785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.22357114,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.101000Z",
"spacegroup": 225
},
{
"id": "mp-1048549",
"created_at": "2022-09-04T14:46:26.303464Z",
"structure_string": "Ba2 Ca3 Mn4 Tl2 O12\n1.0\n3.973371 0.000000 -0.365880\n-0.033691 3.973227 -0.365880\n0.035128 0.035428 22.139352\nBa Ca Mn Tl O\n2 3 4 2 12\ndirect\n0.163432 0.163432 0.326865 Ba\n0.836568 0.836568 0.673135 Ba\n0.078714 0.078714 0.157427 Ca\n0.921286 0.921286 0.842573 Ca\n0.000000 0.000000 0.000000 Ca\n0.538616 0.538616 0.077232 Mn\n0.383004 0.383004 0.766007 Mn\n0.616996 0.616996 0.233993 Mn\n0.461384 0.461384 0.922768 Mn\n0.723548 0.723548 0.447095 Tl\n0.276452 0.276452 0.552905 Tl\n0.391897 0.891897 0.783795 O\n0.535743 0.035743 0.071488 O\n0.223064 0.223064 0.446127 O\n0.964257 0.464257 0.928512 O\n0.776936 0.776936 0.553873 O\n0.108103 0.608103 0.216205 O\n0.608103 0.108103 0.216205 O\n0.337023 0.337023 0.674046 O\n0.891897 0.391897 0.783795 O\n0.035743 0.535743 0.071488 O\n0.464257 0.964257 0.928512 O\n0.662977 0.662977 0.325954 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Mn",
"Tl",
"O"
],
"chemical_system": "Ba-Ca-Mn-O-Tl",
"density": 5.772617800876966,
"density_atomic": 0.06578584551915463,
"volume": 349.61928084215583,
"volume_molar": 9.154158789745365,
"formula_full": "Ba2 Ca3 Mn4 Tl2 O12",
"formula_reduced": "Ba2Ca3Mn4Tl2O12",
"formula_anonymous": "A2B2C3D4E12",
"energy": -162.51033017999998,
"energy_per_atom": -7.065666529565217,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.59433018,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9471298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.888000Z",
"spacegroup": 139
},
{
"id": "mp-560734",
"created_at": "2022-09-04T14:46:26.305761Z",
"structure_string": "V4 H36 C12 O16\n1.0\n8.618342 0.000000 0.000000\n-3.366783 8.137459 0.000000\n-1.103415 -2.906172 9.399277\nV H C O\n4 36 12 16\ndirect\n0.972200 0.315739 0.868439 V\n0.027800 0.684261 0.131561 V\n0.132539 0.681273 0.459506 V\n0.867461 0.318727 0.540494 V\n0.685612 0.820301 0.095267 H\n0.276357 0.211761 0.080859 H\n0.534497 0.761874 0.708765 H\n0.788526 0.682428 0.646329 H\n0.442963 0.797706 0.269074 H\n0.694022 0.641995 0.237064 H\n0.417590 0.612760 0.326151 H\n0.631030 0.320482 0.055396 H\n0.731761 0.606582 0.406133 H\n0.960297 0.719560 0.785990 H\n0.211474 0.317572 0.353671 H\n0.723643 0.788239 0.919141 H\n0.419642 0.164908 0.442539 H\n0.685242 0.140985 0.004778 H\n0.580358 0.835092 0.557461 H\n0.268239 0.393418 0.593867 H\n0.557037 0.202294 0.730926 H\n0.368970 0.679518 0.944604 H\n0.771718 0.289618 0.181573 H\n0.314758 0.859015 0.995222 H\n0.467416 0.920142 0.670887 H\n0.164326 0.181107 0.612459 H\n0.305978 0.358005 0.762936 H\n0.835674 0.818893 0.387541 H\n0.008109 0.138831 0.324149 H\n0.582410 0.387240 0.673849 H\n0.104956 0.062919 0.932657 H\n0.314388 0.179699 0.904733 H\n0.895044 0.937081 0.067343 H\n0.352032 0.587254 0.141107 H\n0.465503 0.238126 0.291235 H\n0.228282 0.710382 0.818427 H\n0.647968 0.412746 0.858893 H\n0.532584 0.079858 0.329113 H\n0.039703 0.280440 0.214010 H\n0.991891 0.861169 0.675851 H\n0.639671 0.339992 0.750250 C\n0.929013 0.727340 0.677716 C\n0.790525 0.680065 0.335212 C\n0.734133 0.276638 0.068226 C\n0.070987 0.272660 0.322284 C\n0.360329 0.660008 0.249750 C\n0.781097 0.812660 0.031539 C\n0.209475 0.319935 0.664788 C\n0.265867 0.723362 0.931774 C\n0.515703 0.196890 0.376782 C\n0.484297 0.803110 0.623218 C\n0.218903 0.187340 0.968461 C\n0.140984 0.890969 0.175639 O\n0.016870 0.380612 0.417163 O\n0.198641 0.888652 0.518057 O\n0.859016 0.109031 0.824361 O\n0.825133 0.676933 0.044740 O\n0.674102 0.331815 0.458508 O\n0.809133 0.365796 0.732550 O\n0.120963 0.618979 0.976212 O\n0.325898 0.668185 0.541492 O\n0.174867 0.323067 0.955260 O\n0.801359 0.111348 0.481943 O\n0.070385 0.360254 0.699833 O\n0.190867 0.634204 0.267450 O\n0.983130 0.619388 0.582837 O\n0.929615 0.639746 0.300167 O\n0.879037 0.381021 0.023788 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"V",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-V",
"density": 1.6126416181680685,
"density_atomic": 0.1031577655593656,
"volume": 659.1844989204145,
"volume_molar": 5.837796822512947,
"formula_full": "V4 H36 C12 O16",
"formula_reduced": "VH9C3O4",
"formula_anonymous": "AB3C4D9",
"energy": -400.61505374,
"energy_per_atom": -5.891397849117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.82305374,
"band_gap": 2.6022,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001922,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.295000Z",
"spacegroup": 2
},
{
"id": "mp-755887",
"created_at": "2022-09-04T14:46:26.312134Z",
"structure_string": "La8 S8 O4\n1.0\n7.373162 0.000000 0.000000\n0.000000 7.230368 0.000000\n0.000000 1.292941 8.604055\nLa S O\n8 8 4\ndirect\n0.444214 0.247972 0.136799 La\n0.055786 0.747972 0.136799 La\n0.862951 0.312620 0.419651 La\n0.637049 0.812620 0.419651 La\n0.362951 0.187380 0.580349 La\n0.137049 0.687380 0.580349 La\n0.944214 0.252028 0.863201 La\n0.555786 0.752028 0.863201 La\n0.774256 0.472511 0.079231 S\n0.725744 0.972511 0.079231 S\n0.144637 0.062938 0.323400 S\n0.355363 0.562938 0.323400 S\n0.644637 0.437062 0.676600 S\n0.855363 0.937062 0.676600 S\n0.274256 0.027489 0.920769 S\n0.225744 0.527489 0.920769 S\n0.584846 0.149546 0.382637 O\n0.915154 0.649546 0.382637 O\n0.084846 0.350454 0.617363 O\n0.415154 0.850454 0.617363 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"S",
"O"
],
"chemical_system": "La-O-S",
"density": 5.183252659032409,
"density_atomic": 0.04360262539579143,
"volume": 458.6879762045342,
"volume_molar": 13.811417788116177,
"formula_full": "La8 S8 O4",
"formula_reduced": "La2S2O",
"formula_anonymous": "AB2C2",
"energy": -152.94961343,
"energy_per_atom": -7.6474806715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.17761343,
"band_gap": 2.4295,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.63e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.933000Z",
"spacegroup": 14
},
{
"id": "mp-1244986",
"created_at": "2022-09-04T14:46:26.312679Z",
"structure_string": "Zn50 S50\n1.0\n12.878218 0.223662 0.683473\n0.117256 13.580750 -0.869554\n0.786697 -0.906490 14.310592\nZn S\n50 50\ndirect\n0.302774 0.786708 0.919813 Zn\n0.350988 0.285445 0.070498 Zn\n0.530714 0.220002 0.010407 Zn\n0.509563 0.289486 0.673803 Zn\n0.152863 0.075207 0.212392 Zn\n0.004206 0.538672 0.513217 Zn\n0.211181 0.019143 0.772985 Zn\n0.612761 0.042272 0.195127 Zn\n0.093204 0.157544 0.878280 Zn\n0.469662 0.965497 0.736016 Zn\n0.798303 0.465639 0.187552 Zn\n0.650207 0.754225 0.071702 Zn\n0.829246 0.830985 0.148260 Zn\n0.933048 0.986414 0.047987 Zn\n0.091234 0.636135 0.095226 Zn\n0.649437 0.504224 0.049235 Zn\n0.245233 0.174913 0.568338 Zn\n0.117535 0.812156 0.286133 Zn\n0.722993 0.053830 0.423029 Zn\n0.016876 0.051971 0.670864 Zn\n0.031361 0.194981 0.102006 Zn\n0.514395 0.902033 0.400663 Zn\n0.840460 0.207709 0.269620 Zn\n0.707765 0.258405 0.557817 Zn\n0.236320 0.067926 0.941105 Zn\n0.300414 0.716896 0.676846 Zn\n0.972433 0.812526 0.996991 Zn\n0.403228 0.654708 0.001820 Zn\n0.769927 0.230601 0.010055 Zn\n0.706802 0.886199 0.443912 Zn\n0.294010 0.786244 0.099216 Zn\n0.215962 0.492772 0.588581 Zn\n0.565956 0.770493 0.498334 Zn\n0.224154 0.329522 0.355766 Zn\n0.517707 0.163243 0.439025 Zn\n0.930384 0.794673 0.476995 Zn\n0.519492 0.322901 0.179657 Zn\n0.785218 0.455054 0.678407 Zn\n0.028795 0.350462 0.772578 Zn\n0.549778 0.607031 0.315961 Zn\n0.307277 0.546704 0.270444 Zn\n0.482315 0.513518 0.493282 Zn\n0.249041 0.342323 0.829709 Zn\n0.863094 0.630194 0.262690 Zn\n0.607612 0.058540 0.795361 Zn\n0.784416 0.649641 0.538801 Zn\n0.044104 0.451286 0.056933 Zn\n0.898743 0.578477 0.086310 Zn\n0.214934 0.584660 0.854124 Zn\n0.176864 0.836022 0.545189 Zn\n0.775257 0.824839 0.569903 S\n0.962467 0.082211 0.208528 S\n0.422138 0.831929 0.617739 S\n0.930976 0.137257 0.980299 S\n0.347435 0.094002 0.678397 S\n0.219871 0.163172 0.082244 S\n0.898722 0.367950 0.273051 S\n0.974934 0.756094 0.203762 S\n0.660899 0.199340 0.156458 S\n0.880499 0.582211 0.645267 S\n0.577608 0.142292 0.582138 S\n0.630128 0.408430 0.633110 S\n0.363992 0.281896 0.475776 S\n0.128400 0.719646 0.955273 S\n0.387749 0.602031 0.399182 S\n0.710936 0.218178 0.393710 S\n0.367128 0.659539 0.797282 S\n0.219881 0.664808 0.207035 S\n0.102598 0.914034 0.697834 S\n0.627819 0.604392 0.469803 S\n0.799948 0.404847 0.017816 S\n0.844886 0.085964 0.659621 S\n0.658168 0.192993 0.890080 S\n0.242688 0.157263 0.326993 S\n0.578010 0.626446 0.980996 S\n0.106116 0.199525 0.693072 S\n0.609429 0.470459 0.207242 S\n0.117345 0.405082 0.483970 S\n0.366745 0.391659 0.945400 S\n0.925290 0.627192 0.410596 S\n0.041997 0.351456 0.188265 S\n0.830748 0.697166 0.009556 S\n0.586420 0.753436 0.248076 S\n0.179571 0.665641 0.585162 S\n0.196154 0.911077 0.182609 S\n0.167206 0.460095 0.745018 S\n0.698195 0.922278 0.088183 S\n0.380849 0.218861 0.773285 S\n0.391193 0.401595 0.575479 S\n0.735269 0.775148 0.288759 S\n0.335756 0.377240 0.227360 S\n0.088101 0.332242 0.921577 S\n0.347727 0.905325 0.521388 S\n0.490153 0.038110 0.320926 S\n0.853117 0.328820 0.753852 S\n0.344859 0.938316 0.873214 S\n0.866621 0.226131 0.627573 S\n0.069401 0.879561 0.438682 S\n0.191161 0.083878 0.440768 S\n0.282281 0.524529 0.991318 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.2569784110089994,
"density_atomic": 0.04024454203204033,
"volume": 2484.8089939844735,
"volume_molar": 14.963869523488494,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -333.52327799,
"energy_per_atom": -3.3352327799,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.37327799,
"band_gap": 1.4153000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.454000Z",
"spacegroup": 1
},
{
"id": "mp-625928",
"created_at": "2022-09-04T14:46:26.313364Z",
"structure_string": "H4 I12 O32\n1.0\n7.941060 0.000000 0.000000\n0.000000 7.745109 0.000000\n0.000000 7.321465 11.640255\nH I O\n4 12 32\ndirect\n0.587563 0.113391 0.885233 H\n0.912437 0.113391 0.385233 H\n0.412437 0.886609 0.114767 H\n0.087563 0.886609 0.614767 H\n0.799316 0.326625 0.911610 I\n0.700684 0.326625 0.411610 I\n0.200684 0.673375 0.088390 I\n0.299316 0.673375 0.588390 I\n0.259496 0.450975 0.890203 I\n0.240504 0.450975 0.390203 I\n0.740504 0.549025 0.109797 I\n0.759496 0.549025 0.609797 I\n0.950658 0.948582 0.806947 I\n0.549342 0.948582 0.306947 I\n0.049342 0.051418 0.193053 I\n0.450658 0.051418 0.693053 I\n0.699010 0.483942 0.955825 O\n0.800990 0.483942 0.455825 O\n0.300990 0.516058 0.044175 O\n0.199010 0.516058 0.544175 O\n0.587146 0.202142 0.919539 O\n0.912854 0.202142 0.419539 O\n0.412854 0.797858 0.080461 O\n0.087146 0.797858 0.580461 O\n0.193368 0.190320 0.982913 O\n0.306632 0.190320 0.482913 O\n0.806632 0.809680 0.017087 O\n0.693368 0.809680 0.517087 O\n0.048531 0.563468 0.867394 O\n0.451469 0.563468 0.367394 O\n0.951469 0.436532 0.132606 O\n0.548531 0.436532 0.632606 O\n0.252966 0.439667 0.750849 O\n0.247034 0.439667 0.250849 O\n0.747034 0.560333 0.249151 O\n0.752966 0.560333 0.749151 O\n0.553828 0.966423 0.828514 O\n0.946172 0.966423 0.328514 O\n0.446172 0.033577 0.171486 O\n0.053828 0.033577 0.671486 O\n0.144897 0.907004 0.894015 O\n0.355103 0.907004 0.394015 O\n0.855103 0.092996 0.105985 O\n0.644897 0.092996 0.605985 O\n0.887587 0.199717 0.781779 O\n0.612413 0.199717 0.281779 O\n0.112413 0.800283 0.218221 O\n0.387587 0.800283 0.718221 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"H",
"I",
"O"
],
"chemical_system": "H-I-O",
"density": 4.729000041008969,
"density_atomic": 0.06704597818731232,
"volume": 715.9266118229809,
"volume_molar": 8.982105896308067,
"formula_full": "H4 I12 O32",
"formula_reduced": "HI3O8",
"formula_anonymous": "AB3C8",
"energy": -228.61313106,
"energy_per_atom": -4.76277356375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.62913106,
"band_gap": 2.4841,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029194,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.613000Z",
"spacegroup": 14
},
{
"id": "mp-1183355",
"created_at": "2022-09-04T14:46:26.336471Z",
"structure_string": "Ba6 Y2\n1.0\n4.222109 -7.312907 0.000000\n4.222109 7.312907 0.000000\n0.000000 0.000000 6.736172\nBa Y\n6 2\ndirect\n0.172114 0.344229 0.250000 Ba\n0.655771 0.827886 0.250000 Ba\n0.172114 0.827886 0.250000 Ba\n0.827886 0.655771 0.750000 Ba\n0.344229 0.172114 0.750000 Ba\n0.827886 0.172114 0.750000 Ba\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.250000 Y\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"Y"
],
"chemical_system": "Ba-Y",
"density": 3.9990429476963234,
"density_atomic": 0.019232127610964496,
"volume": 415.9706175950648,
"volume_molar": 31.312920139770164,
"formula_full": "Ba6 Y2",
"formula_reduced": "Ba3Y",
"formula_anonymous": "AB3",
"energy": -22.72903909,
"energy_per_atom": -2.84112988625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.72903909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2792478,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.230000Z",
"spacegroup": 194
},
{
"id": "mp-1114046",
"created_at": "2022-09-04T14:46:26.338598Z",
"structure_string": "K1 Rb2 Al1 Br6\n1.0\n0.000000 5.666869 5.666869\n5.666869 0.000000 5.666869\n5.666869 5.666869 0.000000\nK Rb Al Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.777164 0.222836 0.222836 Br\n0.222836 0.222836 0.777164 Br\n0.222836 0.777164 0.777164 Br\n0.222836 0.777164 0.222836 Br\n0.777164 0.222836 0.777164 Br\n0.777164 0.777164 0.222836 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"Al",
"Br"
],
"chemical_system": "Al-Br-K-Rb",
"density": 3.268654871076659,
"density_atomic": 0.02747517609408971,
"volume": 363.96491020674983,
"volume_molar": 21.918479209658084,
"formula_full": "K1 Rb2 Al1 Br6",
"formula_reduced": "KRb2AlBr6",
"formula_anonymous": "ABC2D6",
"energy": -34.68026048,
"energy_per_atom": -3.468026048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.47626048,
"band_gap": 3.283,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.041000Z",
"spacegroup": 225
},
{
"id": "mp-1220810",
"created_at": "2022-09-04T14:46:27.057371Z",
"structure_string": "Nb10 Sn3 Ge3\n1.0\n0.000000 7.433588 7.504984\n2.621565 0.000000 7.504984\n2.621565 7.433588 0.000000\nNb Sn Ge\n10 3 3\ndirect\n0.069168 0.281963 0.718037 Nb\n0.936303 0.722819 0.277181 Nb\n0.573954 0.220543 0.779457 Nb\n0.420426 0.784481 0.215519 Nb\n0.779457 0.426046 0.573954 Nb\n0.215519 0.579574 0.420426 Nb\n0.718037 0.930832 0.069168 Nb\n0.277181 0.063697 0.936303 Nb\n0.756833 0.243167 0.254750 Nb\n0.254750 0.745250 0.756833 Nb\n0.833724 0.166276 0.833724 Sn\n0.668353 0.670643 0.329357 Sn\n0.329357 0.331647 0.668353 Sn\n0.749434 0.750566 0.749434 Ge\n0.249434 0.250566 0.249434 Ge\n0.168071 0.831929 0.168071 Ge\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Nb",
"Sn",
"Ge"
],
"chemical_system": "Ge-Nb-Sn",
"density": 8.533006488638268,
"density_atomic": 0.054699215666391965,
"volume": 292.5087646152602,
"volume_molar": 11.009555962792525,
"formula_full": "Nb10 Sn3 Ge3",
"formula_reduced": "Nb10(SnGe)3",
"formula_anonymous": "A3B3C10",
"energy": -131.93694138,
"energy_per_atom": -8.24605883625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.93694138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.05e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.989000Z",
"spacegroup": 42
}
]
}