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_gap_direct&page=6",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=4",
"results": [
{
"id": "mp-778739",
"created_at": "2022-09-04T14:41:45.314898Z",
"structure_string": "Li2 Cu10 P4 O16\n1.0\n5.614063 0.000000 0.000000\n0.116247 6.228471 0.000000\n0.042611 0.047749 10.364946\nLi Cu P O\n2 10 4 16\ndirect\n0.850015 0.997284 0.254095 Li\n0.672294 0.747645 0.500972 Li\n0.775484 0.007482 0.755114 Cu\n0.656554 0.760807 0.997819 Cu\n0.335742 0.743716 0.748499 Cu\n0.352776 0.713159 0.255324 Cu\n0.231267 0.500320 0.011658 Cu\n0.235578 0.496692 0.511982 Cu\n0.351948 0.295031 0.264081 Cu\n0.349365 0.249263 0.749479 Cu\n0.645233 0.259291 0.505948 Cu\n0.653705 0.238625 0.999316 Cu\n0.160264 0.002128 0.002138 P\n0.156640 0.990943 0.492493 P\n0.831840 0.505176 0.745359 P\n0.820798 0.500386 0.251384 P\n0.163560 0.997672 0.343709 O\n0.896856 0.982488 0.543578 O\n0.153083 0.002954 0.852894 O\n0.908207 0.003249 0.064110 O\n0.312486 0.795429 0.542785 O\n0.300451 0.798500 0.052845 O\n0.692456 0.709105 0.796237 O\n0.697441 0.707164 0.308694 O\n0.821740 0.505275 0.102440 O\n0.079269 0.497558 0.305151 O\n0.824535 0.503972 0.596233 O\n0.087715 0.503470 0.799278 O\n0.701086 0.286873 0.300120 O\n0.697404 0.306414 0.801050 O\n0.284000 0.192121 0.549296 O\n0.300207 0.199807 0.053328 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 4.715575305740478,
"density_atomic": 0.08829257966812527,
"volume": 362.4313630916869,
"volume_molar": 6.820664638677522,
"formula_full": "Li2 Cu10 P4 O16",
"formula_reduced": "LiCu5(PO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -197.61199207,
"energy_per_atom": -6.1753747521875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.61999207,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.389000Z",
"spacegroup": 1
},
{
"id": "mp-8094",
"created_at": "2022-09-04T14:41:45.316507Z",
"structure_string": "Ba2 Hg1\n1.0\n-2.133911 2.133911 7.631326\n2.133911 -2.133911 7.631326\n2.133911 2.133911 -7.631326\nBa Hg\n2 1\ndirect\n0.369497 0.369497 0.000000 Ba\n0.630503 0.630503 0.000000 Ba\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ba",
"Hg"
],
"chemical_system": "Ba-Hg",
"density": 5.677447644277822,
"density_atomic": 0.0215828430552644,
"volume": 138.9992964466399,
"volume_molar": 27.902444291421112,
"formula_full": "Ba2 Hg1",
"formula_reduced": "Ba2Hg",
"formula_anonymous": "AB2",
"energy": -5.2936028,
"energy_per_atom": -1.7645342666666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.2936028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032355,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.194000Z",
"spacegroup": 139
},
{
"id": "mp-560120",
"created_at": "2022-09-04T14:41:45.317077Z",
"structure_string": "Na4 Pd2 N8 O24\n1.0\n7.964964 0.000000 0.000000\n0.000000 7.238965 0.000000\n0.000000 0.282409 9.155308\nNa Pd N O\n4 2 8 24\ndirect\n0.063641 0.223052 0.382065 Na\n0.936359 0.776948 0.617935 Na\n0.436359 0.223052 0.882065 Na\n0.563641 0.776948 0.117935 Na\n0.000000 0.500000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.894875 0.645674 0.277246 N\n0.605125 0.645674 0.777246 N\n0.287073 0.817249 0.435645 N\n0.105125 0.354326 0.722754 N\n0.787073 0.182751 0.064355 N\n0.712927 0.182751 0.564355 N\n0.394875 0.354326 0.222754 N\n0.212927 0.817249 0.935645 N\n0.147375 0.353040 0.862888 O\n0.893153 0.151989 0.160845 O\n0.017001 0.552336 0.320956 O\n0.695039 0.322400 0.469618 O\n0.393153 0.848011 0.339155 O\n0.342558 0.912542 0.952328 O\n0.352625 0.353040 0.362888 O\n0.982999 0.447664 0.679044 O\n0.694398 0.741984 0.856347 O\n0.195039 0.677600 0.030382 O\n0.805602 0.741984 0.356347 O\n0.106847 0.848011 0.839155 O\n0.804961 0.322400 0.969618 O\n0.482999 0.552336 0.820956 O\n0.647375 0.646960 0.637112 O\n0.606847 0.151989 0.660845 O\n0.304961 0.677600 0.530382 O\n0.852625 0.646960 0.137112 O\n0.657442 0.087458 0.047672 O\n0.194398 0.258016 0.643653 O\n0.517001 0.447664 0.179044 O\n0.157442 0.912542 0.452328 O\n0.842558 0.087458 0.547672 O\n0.305602 0.258016 0.143653 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Na",
"Pd",
"N",
"O"
],
"chemical_system": "N-Na-O-Pd",
"density": 2.5191885096764026,
"density_atomic": 0.07198638143393656,
"volume": 527.877624115242,
"volume_molar": 8.365666727569364,
"formula_full": "Na4 Pd2 N8 O24",
"formula_reduced": "Na2Pd(NO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -242.6469342,
"energy_per_atom": -6.385445636842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.1589342,
"band_gap": 3.3856,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023777,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.486000Z",
"spacegroup": 14
},
{
"id": "mp-1185410",
"created_at": "2022-09-04T14:41:45.322922Z",
"structure_string": "Li1 Re3\n1.0\n0.000000 3.052881 3.052881\n3.052881 0.000000 3.052881\n3.052881 3.052881 0.000000\nLi Re\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Re\n0.250000 0.250000 0.250000 Re\n0.500000 0.500000 0.500000 Re\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Re"
],
"chemical_system": "Li-Re",
"density": 16.503258235447923,
"density_atomic": 0.0702911045132749,
"volume": 56.906204955771834,
"volume_molar": 8.567429409026689,
"formula_full": "Li1 Re3",
"formula_reduced": "LiRe3",
"formula_anonymous": "AB3",
"energy": -38.41479375,
"energy_per_atom": -9.6036984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.41479375,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003352,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.984000Z",
"spacegroup": 225
},
{
"id": "mp-1018140",
"created_at": "2022-09-04T14:41:45.288448Z",
"structure_string": "Mg1 Ni1\n1.0\n2.984872 0.000000 0.000000\n0.000000 2.984872 0.000000\n0.000000 0.000000 3.160043\nMg Ni\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Ni"
],
"chemical_system": "Mg-Ni",
"density": 4.8952446497956865,
"density_atomic": 0.07103715817628806,
"volume": 28.154279412990267,
"volume_molar": 8.477451681069878,
"formula_full": "Mg1 Ni1",
"formula_reduced": "MgNi",
"formula_anonymous": "AB",
"energy": -7.68278149,
"energy_per_atom": -3.841390745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.68278149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.114000Z",
"spacegroup": 123
},
{
"id": "mp-1214844",
"created_at": "2022-09-04T14:41:45.202074Z",
"structure_string": "Au6 Br16 N6\n1.0\n4.083561 6.494466 0.000000\n-4.083561 6.494466 0.000000\n0.000000 2.990379 19.652761\nAu Br N\n6 16 6\ndirect\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n0.610137 0.619930 0.191946 Au\n0.389863 0.380070 0.808054 Au\n0.380070 0.389863 0.308054 Au\n0.619930 0.610137 0.691946 Au\n0.337755 0.751191 0.125760 Br\n0.662245 0.248809 0.874240 Br\n0.248809 0.662245 0.374240 Br\n0.751191 0.337755 0.625760 Br\n0.495791 0.107420 0.247058 Br\n0.504209 0.892580 0.752942 Br\n0.892580 0.504209 0.252942 Br\n0.107420 0.495791 0.747058 Br\n0.794354 0.852956 0.063175 Br\n0.205646 0.147044 0.936825 Br\n0.147044 0.205646 0.436825 Br\n0.852956 0.794354 0.563175 Br\n0.716961 0.158720 0.430901 Br\n0.283039 0.841280 0.569099 Br\n0.841280 0.283039 0.069099 Br\n0.158720 0.716961 0.930901 Br\n0.675837 0.688370 0.414386 N\n0.324163 0.311630 0.585614 N\n0.311630 0.324163 0.085614 N\n0.688370 0.675837 0.914386 N\n0.985780 0.014220 0.250000 N\n0.014220 0.985780 0.750000 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Au",
"Br",
"N"
],
"chemical_system": "Au-Br-N",
"density": 4.053050070880393,
"density_atomic": 0.026860987086304893,
"volume": 1042.4039857521034,
"volume_molar": 22.41965546780072,
"formula_full": "Au6 Br16 N6",
"formula_reduced": "Au3Br8N3",
"formula_anonymous": "A3B3C8",
"energy": -74.22891935,
"energy_per_atom": -2.6510328339285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.51891935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9058349,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.786000Z",
"spacegroup": 15
},
{
"id": "mp-1173230",
"created_at": "2022-09-04T14:41:56.957003Z",
"structure_string": "Sr6 La14 Ti3 Mn17 O60\n1.0\n4.827865 -0.022056 2.733801\n1.575090 4.578396 2.729776\n-0.114749 -0.128810 55.668889\nSr La Ti Mn O\n6 14 3 17 60\ndirect\n0.256637 0.252670 0.023219 Sr\n0.248216 0.254585 0.123781 Sr\n0.246500 0.241846 0.626789 Sr\n0.248504 0.252111 0.725313 Sr\n0.250921 0.252863 0.824279 Sr\n0.250104 0.255935 0.923256 Sr\n0.250025 0.254101 0.225389 La\n0.751009 0.748614 0.073124 La\n0.249180 0.253041 0.325625 La\n0.756734 0.761342 0.172483 La\n0.247144 0.246232 0.426095 La\n0.749377 0.748811 0.276135 La\n0.242078 0.243516 0.527489 La\n0.748840 0.751681 0.375706 La\n0.747857 0.746231 0.476263 La\n0.742585 0.739101 0.578096 La\n0.748828 0.745488 0.676095 La\n0.750732 0.750751 0.774628 La\n0.749821 0.756740 0.873414 La\n0.759214 0.754306 0.971939 La\n0.003612 0.999574 0.999000 Ti\n0.004649 0.005302 0.098201 Ti\n0.003802 0.997073 0.200034 Ti\n0.507935 0.499058 0.048892 Mn\n0.495566 0.507314 0.149678 Mn\n0.997783 0.001029 0.400243 Mn\n0.500095 0.505950 0.249876 Mn\n0.996346 0.998044 0.500579 Mn\n0.499030 0.502177 0.350182 Mn\n0.998202 0.004722 0.299901 Mn\n0.498902 0.496897 0.450470 Mn\n0.501520 0.493019 0.550643 Mn\n0.001256 0.002188 0.799629 Mn\n0.497308 0.493674 0.650837 Mn\n0.995195 0.995507 0.601008 Mn\n0.998890 0.007392 0.898925 Mn\n0.500787 0.502481 0.750033 Mn\n0.998884 0.998797 0.700352 Mn\n0.498408 0.503403 0.849581 Mn\n0.502087 0.503124 0.948988 Mn\n0.178264 0.320453 0.075592 O\n0.335520 0.732119 0.018311 O\n0.222678 0.823029 0.070655 O\n0.779098 0.157090 0.031091 O\n0.182044 0.309319 0.176245 O\n0.689525 0.264548 0.080086 O\n0.293337 0.778937 0.117429 O\n0.808332 0.692680 0.026147 O\n0.250021 0.793712 0.170185 O\n0.736227 0.205778 0.131743 O\n0.185891 0.329344 0.273519 O\n0.695833 0.221663 0.183638 O\n0.334281 0.748097 0.216387 O\n0.794256 0.710260 0.126738 O\n0.237658 0.838132 0.267985 O\n0.776516 0.156311 0.231590 O\n0.180496 0.329518 0.374242 O\n0.676079 0.258379 0.282173 O\n0.320343 0.752711 0.317654 O\n0.829761 0.677099 0.225153 O\n0.245774 0.830560 0.368082 O\n0.754562 0.172996 0.331863 O\n0.181014 0.322407 0.474015 O\n0.678483 0.250078 0.382494 O\n0.318112 0.754683 0.417880 O\n0.819773 0.673320 0.324616 O\n0.245391 0.821133 0.468505 O\n0.750871 0.171697 0.432213 O\n0.187089 0.315015 0.573478 O\n0.679438 0.246787 0.482490 O\n0.315172 0.752339 0.518312 O\n0.818693 0.671384 0.424831 O\n0.253992 0.808466 0.569095 O\n0.747653 0.173952 0.532224 O\n0.184433 0.307255 0.675226 O\n0.706471 0.247453 0.579699 O\n0.305689 0.743409 0.619508 O\n0.815138 0.676557 0.524162 O\n0.247620 0.791707 0.670935 O\n0.747008 0.184535 0.631373 O\n0.191905 0.314934 0.774804 O\n0.703800 0.246133 0.679746 O\n0.310829 0.752418 0.718950 O\n0.795523 0.698400 0.624074 O\n0.253810 0.799382 0.770213 O\n0.750489 0.192455 0.730969 O\n0.183548 0.317669 0.874789 O\n0.708380 0.254847 0.779299 O\n0.311860 0.748653 0.818865 O\n0.798085 0.704681 0.725063 O\n0.242720 0.798388 0.870264 O\n0.754000 0.190142 0.830517 O\n0.193652 0.301197 0.975826 O\n0.696127 0.253033 0.879341 O\n0.296553 0.764461 0.918735 O\n0.794227 0.706905 0.825266 O\n0.258564 0.785801 0.970955 O\n0.739933 0.199346 0.931273 O\n0.720639 0.227148 0.980691 O\n0.792251 0.702404 0.926623 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Sr",
"La",
"Ti",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr-Ti",
"density": 6.061090414177139,
"density_atomic": 0.08097045647869158,
"volume": 1235.018355445684,
"volume_molar": 7.4374543776776205,
"formula_full": "Sr6 La14 Ti3 Mn17 O60",
"formula_reduced": "Sr6La14Ti3Mn17O60",
"formula_anonymous": "A3B6C14D17E60",
"energy": -855.45342305,
"energy_per_atom": -8.5545342305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -785.87742305,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.6626476,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.820000Z",
"spacegroup": 1
},
{
"id": "mp-1195406",
"created_at": "2022-09-04T14:41:45.327273Z",
"structure_string": "La4 Mg4 Al28 Fe8\n1.0\n12.984616 0.000000 0.000000\n0.000000 14.478134 0.000000\n0.000000 0.000000 4.020448\nLa Mg Al Fe\n4 4 28 8\ndirect\n0.839604 0.180835 0.000000 La\n0.160396 0.819165 0.000000 La\n0.339604 0.319165 0.000000 La\n0.660396 0.680835 0.000000 La\n0.832280 0.452435 0.000000 Mg\n0.167720 0.547565 0.000000 Mg\n0.332280 0.047565 0.000000 Mg\n0.667720 0.952435 0.000000 Mg\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.834650 0.005296 0.500000 Al\n0.165350 0.994704 0.500000 Al\n0.334650 0.494704 0.500000 Al\n0.665350 0.505296 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.526000 0.367046 0.500000 Al\n0.474000 0.632954 0.500000 Al\n0.026000 0.132954 0.500000 Al\n0.974000 0.867046 0.500000 Al\n0.656452 0.119961 0.500000 Al\n0.343548 0.880039 0.500000 Al\n0.156452 0.380039 0.500000 Al\n0.843548 0.619961 0.500000 Al\n0.593160 0.244725 0.000000 Al\n0.406840 0.755275 0.000000 Al\n0.093160 0.255275 0.000000 Al\n0.906840 0.744725 0.000000 Al\n0.729180 0.327435 0.500000 Al\n0.270820 0.672565 0.500000 Al\n0.229180 0.172565 0.500000 Al\n0.770820 0.827435 0.500000 Al\n0.952610 0.322145 0.500000 Al\n0.047390 0.677855 0.500000 Al\n0.452611 0.177855 0.500000 Al\n0.547390 0.822145 0.500000 Al\n0.639466 0.399597 0.000000 Fe\n0.360534 0.600403 0.000000 Fe\n0.139466 0.100403 0.000000 Fe\n0.860534 0.899597 0.000000 Fe\n0.533798 0.091350 0.000000 Fe\n0.466202 0.908650 0.000000 Fe\n0.033798 0.408650 0.000000 Fe\n0.966202 0.591350 0.000000 Fe\n",
"nsites": 44,
"nelements": 4,
"elements": [
"La",
"Mg",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-La-Mg",
"density": 4.075648768356376,
"density_atomic": 0.05821521754170457,
"volume": 755.8161226225602,
"volume_molar": 10.34461608888745,
"formula_full": "La4 Mg4 Al28 Fe8",
"formula_reduced": "LaMgAl7Fe2",
"formula_anonymous": "ABC2D7",
"energy": -215.06374674,
"energy_per_atom": -4.8878124259090905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.06374674,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4596152,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.251000Z",
"spacegroup": 55
},
{
"id": "mp-1070103",
"created_at": "2022-09-04T14:41:45.328660Z",
"structure_string": "Hf2 Pt3\n1.0\n-1.741959 1.741959 7.378610\n1.741959 -1.741959 7.378610\n1.741959 1.741959 -7.378610\nHf Pt\n2 3\ndirect\n0.889150 0.889150 0.000000 Hf\n0.110850 0.110850 0.000000 Hf\n0.500000 0.500000 0.000000 Pt\n0.305345 0.305345 0.000000 Pt\n0.694655 0.694655 0.000000 Pt\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Hf",
"Pt"
],
"chemical_system": "Hf-Pt",
"density": 17.47014629598138,
"density_atomic": 0.055828967880813866,
"volume": 89.55924119310642,
"volume_molar": 10.786767136473541,
"formula_full": "Hf2 Pt3",
"formula_reduced": "Hf2Pt3",
"formula_anonymous": "A2B3",
"energy": -43.7072027,
"energy_per_atom": -8.741440540000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.7072027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006051,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.267000Z",
"spacegroup": 139
},
{
"id": "mp-752916",
"created_at": "2022-09-04T14:41:45.330159Z",
"structure_string": "Li4 V3 Fe2 O10\n1.0\n5.153557 -0.035551 0.014532\n-0.944290 5.112912 -0.014553\n-1.575246 -2.898461 7.224586\nLi V Fe O\n4 3 2 10\ndirect\n0.221916 0.938632 0.427526 Li\n0.499769 0.481667 0.506191 Li\n0.612415 0.720869 0.227634 Li\n0.799928 0.092754 0.590794 Li\n0.998403 0.496045 0.996356 V\n0.303449 0.109655 0.106736 V\n0.685553 0.886560 0.885354 V\n0.095658 0.690432 0.683532 Fe\n0.896798 0.308578 0.312260 Fe\n0.028859 0.081080 0.858834 O\n0.336653 0.728044 0.949158 O\n0.126797 0.315005 0.535717 O\n0.232892 0.482964 0.226133 O\n0.471043 0.879624 0.674575 O\n0.541263 0.107870 0.334431 O\n0.781050 0.529270 0.769985 O\n0.870722 0.696534 0.456076 O\n0.677141 0.276207 0.053929 O\n0.930991 0.895638 0.129016 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 3.951434705136346,
"density_atomic": 0.09996756913665283,
"volume": 190.06163863029957,
"volume_molar": 6.024094425831145,
"formula_full": "Li4 V3 Fe2 O10",
"formula_reduced": "Li4V3(FeO5)2",
"formula_anonymous": "A2B3C4D10",
"energy": -143.4486154,
"energy_per_atom": -7.549927126315789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.9666154,
"band_gap": 1.3700000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9999715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.279000Z",
"spacegroup": 1
},
{
"id": "mp-1226456",
"created_at": "2022-09-04T14:41:45.334295Z",
"structure_string": "Cr8 Se12\n1.0\n6.912269 0.000000 0.000000\n-1.887097 7.078081 0.000000\n-2.108386 -0.645688 8.364426\nCr Se\n8 12\ndirect\n0.492185 0.240438 0.016792 Cr\n0.814159 0.565451 0.338645 Cr\n0.175635 0.906450 0.673743 Cr\n0.507815 0.759562 0.983208 Cr\n0.824365 0.093550 0.326257 Cr\n0.185841 0.434549 0.661355 Cr\n0.828169 0.326714 0.824090 Cr\n0.171831 0.673286 0.175910 Cr\n0.773775 0.072223 0.025662 Se\n0.106412 0.404363 0.361722 Se\n0.448226 0.740283 0.690256 Se\n0.226225 0.927777 0.974338 Se\n0.551774 0.259717 0.309744 Se\n0.893588 0.595637 0.638278 Se\n0.560830 0.768541 0.293771 Se\n0.907011 0.107443 0.632139 Se\n0.223881 0.435257 0.972517 Se\n0.439170 0.231459 0.706229 Se\n0.776119 0.564743 0.027483 Se\n0.092989 0.892557 0.367861 Se\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Cr",
"Se"
],
"chemical_system": "Cr-Se",
"density": 5.532588501606176,
"density_atomic": 0.048871727784406994,
"volume": 409.2345596666463,
"volume_molar": 12.322340610845814,
"formula_full": "Cr8 Se12",
"formula_reduced": "Cr2Se3",
"formula_anonymous": "A2B3",
"energy": -135.24297341,
"energy_per_atom": -6.762148670499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.57897341,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0016235,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.750000Z",
"spacegroup": 2
},
{
"id": "mp-1027700",
"created_at": "2022-09-04T14:41:45.364658Z",
"structure_string": "Te4 Mo3 W1 S4\n1.0\n1.680429 -2.910588 0.000000\n1.680429 2.910588 0.000000\n0.000000 0.000000 39.838820\nTe Mo W S\n4 3 1 4\ndirect\n0.000000 0.000000 0.706518 Te\n0.333333 0.666667 0.420446 Te\n0.333333 0.666667 0.515952 Te\n0.000000 0.000000 0.611621 Te\n0.000000 0.000000 0.093945 Mo\n0.333333 0.666667 0.281709 Mo\n0.333333 0.666667 0.659087 Mo\n0.000000 0.000000 0.468197 W\n0.000000 0.000000 0.319692 S\n0.333333 0.666667 0.055935 S\n0.333333 0.666667 0.131946 S\n0.000000 0.000000 0.243700 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 4.7310756872160145,
"density_atomic": 0.030792424250098552,
"volume": 389.7062440597412,
"volume_molar": 19.55721547315563,
"formula_full": "Te4 Mo3 W1 S4",
"formula_reduced": "Te4Mo3WS4",
"formula_anonymous": "AB3C4D4",
"energy": -83.63000999,
"energy_per_atom": -6.969167499166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.93000999,
"band_gap": 1.1453000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015929,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.135000Z",
"spacegroup": 156
}
]
}