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_per_atom&page=12180",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=12178",
"results": [
{
"id": "mp-3197",
"created_at": "2022-09-04T14:39:26.116679Z",
"structure_string": "Tb3 Al3 Pd3\n1.0\n3.575739 -6.193362 0.000000\n3.575739 6.193362 0.000000\n0.000000 0.000000 4.108332\nTb Al Pd\n3 3 3\ndirect\n0.000000 0.582882 0.500000 Tb\n0.417118 0.417118 0.500000 Tb\n0.582882 0.000000 0.500000 Tb\n0.764080 0.764080 0.000000 Al\n0.235920 0.000000 0.000000 Al\n0.000000 0.235920 0.000000 Al\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Tb",
"Al",
"Pd"
],
"chemical_system": "Al-Pd-Tb",
"density": 8.002972267947206,
"density_atomic": 0.04946006753955135,
"volume": 181.96497594353343,
"volume_molar": 12.175763316910801,
"formula_full": "Tb3 Al3 Pd3",
"formula_reduced": "TbAlPd",
"formula_anonymous": "ABC",
"energy": -48.53696891,
"energy_per_atom": -5.3929965455555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.53696891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.28e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.199000Z",
"spacegroup": 189
},
{
"id": "mp-703539",
"created_at": "2022-09-04T14:39:25.924371Z",
"structure_string": "Ag4 B44 H24 C4 Br24\n1.0\n11.366295 0.000000 0.000000\n0.000000 12.049970 0.000000\n0.000000 0.000000 13.168283\nAg B H C Br\n4 44 24 4 24\ndirect\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.171727 0.919256 0.497002 B\n0.328273 0.419256 0.002998 B\n0.671727 0.080744 0.502998 B\n0.828273 0.580744 0.997002 B\n0.828273 0.080744 0.502998 B\n0.671727 0.580744 0.997002 B\n0.328273 0.919256 0.497002 B\n0.171727 0.419256 0.002998 B\n0.123380 0.857726 0.613043 B\n0.376620 0.357726 0.886957 B\n0.623380 0.142274 0.386957 B\n0.876620 0.642274 0.113043 B\n0.876620 0.142274 0.386957 B\n0.623380 0.642274 0.113043 B\n0.376620 0.857726 0.613043 B\n0.123380 0.357726 0.886957 B\n0.250000 0.819625 0.684976 B\n0.250000 0.319625 0.815024 B\n0.750000 0.180375 0.315024 B\n0.750000 0.680375 0.184976 B\n0.122393 0.779609 0.498785 B\n0.377607 0.279609 0.001215 B\n0.622393 0.220391 0.501215 B\n0.877607 0.720391 0.998785 B\n0.877607 0.220391 0.501215 B\n0.622393 0.720391 0.998785 B\n0.377607 0.779609 0.498785 B\n0.122393 0.279609 0.001215 B\n0.171340 0.717661 0.615173 B\n0.328660 0.217661 0.884827 B\n0.671340 0.282339 0.384827 B\n0.828660 0.782339 0.115173 B\n0.828660 0.282339 0.384827 B\n0.671340 0.782339 0.115173 B\n0.328660 0.717661 0.615173 B\n0.171340 0.217661 0.884827 B\n0.250000 0.817764 0.425215 B\n0.250000 0.317764 0.074785 B\n0.750000 0.182236 0.574785 B\n0.750000 0.682236 0.925215 B\n0.250000 0.692907 0.499397 B\n0.250000 0.192907 0.000603 B\n0.750000 0.307093 0.500603 B\n0.750000 0.807093 0.999397 B\n0.250000 0.012627 0.643151 H\n0.250000 0.512627 0.856849 H\n0.750000 0.987373 0.356849 H\n0.750000 0.487373 0.143151 H\n0.120660 0.997092 0.463857 H\n0.379340 0.497092 0.036143 H\n0.620660 0.002908 0.536143 H\n0.879340 0.502908 0.963857 H\n0.879340 0.002908 0.536143 H\n0.620660 0.502908 0.963857 H\n0.379340 0.997092 0.463857 H\n0.120660 0.497092 0.036143 H\n0.039438 0.893804 0.655142 H\n0.460562 0.393804 0.844858 H\n0.539438 0.106196 0.344858 H\n0.960562 0.606196 0.155142 H\n0.960562 0.106196 0.344858 H\n0.539438 0.606196 0.155142 H\n0.460562 0.893804 0.655142 H\n0.039438 0.393804 0.844858 H\n0.250000 0.831773 0.774453 H\n0.250000 0.331773 0.725547 H\n0.750000 0.168227 0.225547 H\n0.750000 0.668227 0.274453 H\n0.250000 0.931976 0.606678 C\n0.250000 0.431976 0.893322 C\n0.750000 0.068024 0.393322 C\n0.750000 0.568024 0.106678 C\n0.973247 0.731111 0.435870 Br\n0.526753 0.231111 0.064130 Br\n0.473247 0.268889 0.564130 Br\n0.026753 0.768889 0.935870 Br\n0.026753 0.268889 0.564130 Br\n0.473247 0.768889 0.935870 Br\n0.526753 0.731111 0.435870 Br\n0.973247 0.231111 0.064130 Br\n0.079479 0.599230 0.682184 Br\n0.420521 0.099230 0.817816 Br\n0.579479 0.400770 0.317816 Br\n0.920521 0.900770 0.182184 Br\n0.920521 0.400770 0.317816 Br\n0.579479 0.900770 0.182184 Br\n0.420521 0.599230 0.682184 Br\n0.079479 0.099230 0.817816 Br\n0.250000 0.814501 0.276634 Br\n0.250000 0.314501 0.223366 Br\n0.750000 0.185499 0.723366 Br\n0.750000 0.685499 0.776634 Br\n0.250000 0.546094 0.433498 Br\n0.250000 0.046094 0.066502 Br\n0.750000 0.453906 0.566502 Br\n0.750000 0.953906 0.933498 Br\n",
"nsites": 100,
"nelements": 5,
"elements": [
"Ag",
"B",
"H",
"C",
"Br"
],
"chemical_system": "Ag-B-Br-C-H",
"density": 2.66732827232553,
"density_atomic": 0.05544545597712908,
"volume": 1803.5743098812175,
"volume_molar": 10.861378365224551,
"formula_full": "Ag4 B44 H24 C4 Br24",
"formula_reduced": "AgB11H6CBr6",
"formula_anonymous": "ABC6D6E11",
"energy": -511.95693396,
"energy_per_atom": -5.1195693396,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.84493396,
"band_gap": 3.2973,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.986000Z",
"spacegroup": 62
},
{
"id": "mp-1205241",
"created_at": "2022-09-04T14:39:25.944083Z",
"structure_string": "Ba28 In8 Cu4 N14\n1.0\n9.450047 0.000000 0.000000\n0.000000 8.186066 0.000000\n-4.616502 0.000000 21.437767\nBa In Cu N\n28 8 4 14\ndirect\n0.251891 0.250991 0.392945 Ba\n0.251891 0.749009 0.392945 Ba\n0.748109 0.749009 0.607055 Ba\n0.748109 0.250991 0.607055 Ba\n0.075396 0.252394 0.191035 Ba\n0.075396 0.747606 0.191035 Ba\n0.924604 0.747606 0.808965 Ba\n0.924604 0.252394 0.808965 Ba\n0.659103 0.266073 0.414521 Ba\n0.659103 0.733927 0.414521 Ba\n0.340897 0.733927 0.585479 Ba\n0.340897 0.266073 0.585479 Ba\n0.327948 0.500000 0.092919 Ba\n0.672052 0.500000 0.907081 Ba\n0.248276 0.500000 0.916214 Ba\n0.751724 0.500000 0.083786 Ba\n0.415462 0.000000 0.288882 Ba\n0.584538 0.000000 0.711118 Ba\n0.330986 0.000000 0.091030 Ba\n0.669014 0.000000 0.908970 Ba\n0.247079 0.000000 0.912403 Ba\n0.752921 0.000000 0.087597 Ba\n0.888931 0.000000 0.307066 Ba\n0.111069 0.000000 0.692934 Ba\n0.000000 0.252494 0.000000 Ba\n0.000000 0.747506 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.364346 0.299359 0.780675 In\n0.364346 0.700641 0.780675 In\n0.635654 0.700641 0.219325 In\n0.635654 0.299359 0.219325 In\n0.438397 0.500000 0.281618 In\n0.561603 0.500000 0.718382 In\n0.858279 0.500000 0.308064 In\n0.141721 0.500000 0.691936 In\n0.500000 0.243917 0.000000 Cu\n0.500000 0.756083 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.302577 0.242595 0.002912 N\n0.302577 0.757405 0.002912 N\n0.697423 0.757405 0.997088 N\n0.697423 0.242595 0.997088 N\n0.297337 0.500000 0.494300 N\n0.702663 0.500000 0.505700 N\n0.046405 0.500000 0.102291 N\n0.953595 0.500000 0.897709 N\n0.472361 0.000000 0.412723 N\n0.527639 0.000000 0.587277 N\n0.145220 0.000000 0.299305 N\n0.854780 0.000000 0.700695 N\n0.052545 0.000000 0.114359 N\n0.947455 0.000000 0.885641 N\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ba",
"In",
"Cu",
"N"
],
"chemical_system": "Ba-Cu-In-N",
"density": 5.220709384127689,
"density_atomic": 0.03256154498036564,
"volume": 1658.397967067029,
"volume_molar": 18.494640729213877,
"formula_full": "Ba28 In8 Cu4 N14",
"formula_reduced": "Ba14In4Cu2N7",
"formula_anonymous": "A2B4C7D14",
"energy": -233.32029127,
"energy_per_atom": -4.32074613462963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.26629127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2431154,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.569000Z",
"spacegroup": 10
},
{
"id": "mp-1216434",
"created_at": "2022-09-04T14:39:25.958401Z",
"structure_string": "Zr8 Ti2 Pb10 O30\n1.0\n5.883601 -0.000726 0.000518\n-2.941582 1.701262 4.885221\n0.003359 -23.787010 4.876481\nZr Ti Pb O\n8 2 10 30\ndirect\n0.120317 0.240242 0.299889 Zr\n0.520238 0.040431 0.502078 Zr\n0.920852 0.841186 0.703646 Zr\n0.323093 0.645663 0.905884 Zr\n0.722014 0.444148 0.103050 Zr\n0.820170 0.639571 0.401110 Zr\n0.220332 0.440562 0.602904 Zr\n0.620395 0.241422 0.804490 Zr\n0.023655 0.048540 0.004467 Ti\n0.424614 0.847482 0.202303 Ti\n0.105461 0.211106 0.156126 Pb\n0.501537 0.000518 0.354970 Pb\n0.901584 0.803036 0.557423 Pb\n0.302183 0.604246 0.758711 Pb\n0.705657 0.413952 0.959834 Pb\n0.200954 0.402679 0.456909 Pb\n0.601671 0.203288 0.657944 Pb\n0.002942 0.003180 0.861592 Pb\n0.400926 0.801588 0.057308 Pb\n0.799206 0.600095 0.252943 Pb\n0.280994 0.506111 0.244734 O\n0.683700 0.298210 0.445162 O\n0.084576 0.097913 0.646469 O\n0.481047 0.896534 0.848181 O\n0.878518 0.702847 0.047299 O\n0.435976 0.384233 0.355565 O\n0.837328 0.185874 0.558049 O\n0.239253 0.986363 0.759024 O\n0.649834 0.795210 0.959562 O\n0.045082 0.591504 0.156833 O\n0.921561 0.396784 0.342561 O\n0.320002 0.200338 0.543829 O\n0.719469 0.000961 0.745108 O\n0.123425 0.806552 0.948259 O\n0.524531 0.601899 0.146122 O\n0.754477 0.991381 0.241617 O\n0.178864 0.799442 0.443261 O\n0.580966 0.600764 0.644375 O\n0.978666 0.399944 0.847667 O\n0.354216 0.190761 0.044893 O\n0.257155 0.981891 0.252002 O\n0.648784 0.785555 0.457083 O\n0.048227 0.586184 0.658610 O\n0.445352 0.386393 0.859957 O\n0.854589 0.181690 0.054320 O\n0.917583 0.896851 0.343550 O\n0.313484 0.697887 0.545871 O\n0.714030 0.497843 0.747298 O\n0.117580 0.286533 0.952192 O\n0.518752 0.084256 0.149225 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Zr",
"Ti",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ti-Zr",
"density": 7.65621676663202,
"density_atomic": 0.06825567115409295,
"volume": 732.5398630557859,
"volume_molar": 8.822916335266132,
"formula_full": "Zr8 Ti2 Pb10 O30",
"formula_reduced": "Zr4Ti(PbO3)5",
"formula_anonymous": "AB4C5D15",
"energy": -410.49942607,
"energy_per_atom": -8.2099885214,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.88942607,
"band_gap": 2.8584000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.801000Z",
"spacegroup": 1
},
{
"id": "mp-504545",
"created_at": "2022-09-04T14:39:26.229522Z",
"structure_string": "Ba8 Mn4 O12\n1.0\n-5.959033 0.000000 0.000000\n-2.979516 -5.836981 0.000000\n-0.728541 0.000000 12.796994\nBa Mn O\n8 4 12\ndirect\n0.212629 0.585328 0.250428 Ba\n0.797957 0.414672 0.750428 Ba\n0.675949 0.594185 0.052356 Ba\n0.270134 0.405815 0.552356 Ba\n0.582631 0.786077 0.476740 Ba\n0.368708 0.213923 0.976740 Ba\n0.898457 0.204032 0.327008 Ba\n0.102489 0.795968 0.827008 Ba\n0.964228 0.996038 0.066450 Mn\n0.960267 0.003962 0.566450 Mn\n0.521064 0.988797 0.238551 Mn\n0.509861 0.011203 0.738551 Mn\n0.369820 0.192731 0.366178 O\n0.562550 0.807269 0.866178 O\n0.092222 0.659276 0.033780 O\n0.751497 0.340724 0.533780 O\n0.835388 0.798764 0.651666 O\n0.634152 0.201236 0.151666 O\n0.116664 0.797877 0.439134 O\n0.914541 0.202123 0.939134 O\n0.243928 0.984539 0.154253 O\n0.228467 0.015461 0.654253 O\n0.382459 0.348478 0.769754 O\n0.730937 0.651522 0.269754 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-O",
"density": 5.634531590997767,
"density_atomic": 0.05391867425396245,
"volume": 445.1148017282019,
"volume_molar": 11.16893329319468,
"formula_full": "Ba8 Mn4 O12",
"formula_reduced": "Ba2MnO3",
"formula_anonymous": "AB2C3",
"energy": -172.711276,
"energy_per_atom": -7.196303166666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.795276,
"band_gap": 1.5072,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0182256,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.408000Z",
"spacegroup": 9
},
{
"id": "mp-1097473",
"created_at": "2022-09-04T14:39:26.238465Z",
"structure_string": "Li1 Mn1 Ir2\n1.0\n-4.720632 5.156994 7.283952\n4.720632 -5.156994 7.283952\n4.720632 5.156994 -7.283952\nLi Mn Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Mn\n0.000000 0.283075 0.283075 Ir\n0.000000 0.716925 0.716925 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Mn",
"Ir"
],
"chemical_system": "Ir-Li-Mn",
"density": 1.0448762060362173,
"density_atomic": 0.0056394422365130545,
"volume": 709.2900028484476,
"volume_molar": 106.7861059203538,
"formula_full": "Li1 Mn1 Ir2",
"formula_reduced": "LiMnIr2",
"formula_anonymous": "ABC2",
"energy": -17.91180458,
"energy_per_atom": -4.477951145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.91180458,
"band_gap": 0.5906000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000892,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.277000Z",
"spacegroup": 71
},
{
"id": "mp-979713",
"created_at": "2022-09-04T14:39:26.239532Z",
"structure_string": "Y1 Hg1 Pd2\n1.0\n0.000000 3.404822 3.404822\n3.404822 0.000000 3.404822\n3.404822 3.404822 0.000000\nY Hg Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Hg\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Hg",
"Pd"
],
"chemical_system": "Hg-Pd-Y",
"density": 10.566472761457234,
"density_atomic": 0.05066951628333235,
"volume": 78.94292847859282,
"volume_molar": 11.885135682617467,
"formula_full": "Y1 Hg1 Pd2",
"formula_reduced": "YHgPd2",
"formula_anonymous": "ABC2",
"energy": -19.85054217,
"energy_per_atom": -4.9626355425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.85054217,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.285000Z",
"spacegroup": 225
},
{
"id": "mp-1235058",
"created_at": "2022-09-04T14:39:27.520610Z",
"structure_string": "Li1 Ag1 Cl1 O4\n1.0\n4.682528 0.000000 2.703459\n1.560843 4.414730 2.703459\n0.000000 0.000000 5.406918\nLi Ag Cl O\n1 1 1 4\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Cl\n0.111083 0.666752 0.111083 O\n0.111083 0.111083 0.111083 O\n0.666752 0.111083 0.111083 O\n0.111083 0.111083 0.666752 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Li",
"Ag",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-Li-O",
"density": 3.183138084192618,
"density_atomic": 0.06262730538208484,
"volume": 111.7723324880974,
"volume_molar": 9.61583884738348,
"formula_full": "Li1 Ag1 Cl1 O4",
"formula_reduced": "LiAgClO4",
"formula_anonymous": "ABCD4",
"energy": -28.44307782,
"energy_per_atom": -4.063296831428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.69507782,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.005562,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.160000Z",
"spacegroup": 216
},
{
"id": "mp-778801",
"created_at": "2022-09-04T14:39:25.950530Z",
"structure_string": "Li16 Mn8 F32\n1.0\n8.725112 0.000000 0.000000\n0.000000 7.239479 0.000000\n0.000000 0.602938 10.586616\nLi Mn F\n16 8 32\ndirect\n0.555673 0.824465 0.642615 Li\n0.060066 0.745786 0.867988 Li\n0.944327 0.824465 0.142615 Li\n0.439934 0.745786 0.367988 Li\n0.412635 0.710177 0.889170 Li\n0.887537 0.728800 0.625233 Li\n0.087365 0.710177 0.389170 Li\n0.612463 0.728800 0.125233 Li\n0.387537 0.271200 0.874767 Li\n0.912635 0.289823 0.610830 Li\n0.112463 0.271200 0.374767 Li\n0.587365 0.289823 0.110830 Li\n0.560066 0.254214 0.632012 Li\n0.055673 0.175535 0.857385 Li\n0.939934 0.254214 0.132012 Li\n0.444327 0.175535 0.357385 Li\n0.232005 0.995725 0.624503 Mn\n0.267995 0.995725 0.124503 Mn\n0.241847 0.539053 0.634488 Mn\n0.741847 0.460947 0.865512 Mn\n0.258153 0.539053 0.134488 Mn\n0.758153 0.460947 0.365512 Mn\n0.732005 0.004275 0.875497 Mn\n0.767995 0.004275 0.375497 Mn\n0.951765 0.959029 0.808676 F\n0.548235 0.959029 0.308676 F\n0.733867 0.888856 0.557085 F\n0.766133 0.888856 0.057085 F\n0.244553 0.753115 0.769311 F\n0.077406 0.806509 0.554687 F\n0.623205 0.746717 0.813867 F\n0.255447 0.753115 0.269311 F\n0.422594 0.806509 0.054687 F\n0.400841 0.731568 0.541609 F\n0.876795 0.746717 0.313867 F\n0.099159 0.731568 0.041609 F\n0.933712 0.583144 0.780809 F\n0.566288 0.583144 0.280809 F\n0.334405 0.482361 0.959992 F\n0.834405 0.517639 0.540008 F\n0.165595 0.482361 0.459992 F\n0.665595 0.517639 0.040008 F\n0.433712 0.416856 0.719191 F\n0.066288 0.416856 0.219191 F\n0.900841 0.268432 0.958391 F\n0.123205 0.253283 0.686133 F\n0.599159 0.268432 0.458391 F\n0.577406 0.193491 0.945313 F\n0.744553 0.246885 0.730689 F\n0.376795 0.253283 0.186133 F\n0.922594 0.193491 0.445313 F\n0.755447 0.246885 0.230689 F\n0.233867 0.111144 0.942915 F\n0.266133 0.111144 0.442915 F\n0.451765 0.040971 0.691324 F\n0.048235 0.040971 0.191324 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.876822880171787,
"density_atomic": 0.08374377677226999,
"volume": 668.7064061164152,
"volume_molar": 7.191150187047817,
"formula_full": "Li16 Mn8 F32",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -333.83129861,
"energy_per_atom": -5.961273189464285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.70329861,
"band_gap": 3.8952,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.621000Z",
"spacegroup": 14
},
{
"id": "mp-776070",
"created_at": "2022-09-04T14:39:25.955581Z",
"structure_string": "Li4 Ni1 Sn3 P4 O16\n1.0\n6.742036 0.000000 0.000000\n0.000000 4.845350 0.000000\n0.000000 0.211828 10.980453\nLi Ni Sn P O\n4 1 3 4 16\ndirect\n0.262591 0.983172 0.009267 Li\n0.737409 0.983172 0.009267 Li\n0.750500 0.499398 0.490073 Li\n0.249500 0.499398 0.490073 Li\n0.000000 0.022732 0.273279 Ni\n0.000000 0.475006 0.780642 Sn\n0.500000 0.534096 0.216893 Sn\n0.500000 0.952904 0.704802 Sn\n0.500000 0.087297 0.412716 P\n0.500000 0.386933 0.923759 P\n0.000000 0.618894 0.103877 P\n0.000000 0.914410 0.560018 P\n0.500000 0.235883 0.540201 O\n0.312486 0.200859 0.343099 O\n0.687514 0.200859 0.343099 O\n0.000000 0.231281 0.561288 O\n0.000000 0.302493 0.118677 O\n0.314530 0.277238 0.852967 O\n0.685470 0.277238 0.852967 O\n0.500000 0.230794 0.050364 O\n0.000000 0.723927 0.968276 O\n0.819700 0.763400 0.167053 O\n0.180300 0.763400 0.167053 O\n0.500000 0.700703 0.940566 O\n0.500000 0.771607 0.430450 O\n0.817037 0.784905 0.629891 O\n0.182963 0.784905 0.629891 O\n0.000000 0.793092 0.429495 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ni",
"Sn",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P-Sn",
"density": 3.8074498275669946,
"density_atomic": 0.0780587429887726,
"volume": 358.7042133643801,
"volume_molar": 7.714883086019179,
"formula_full": "Li4 Ni1 Sn3 P4 O16",
"formula_reduced": "Li4NiSn3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -192.58011796,
"energy_per_atom": -6.877861355714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.04711796,
"band_gap": 1.7584,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0011946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.875000Z",
"spacegroup": 6
},
{
"id": "mp-1233001",
"created_at": "2022-09-04T14:39:25.967897Z",
"structure_string": "Ba3 Li1 As2 O8\n1.0\n5.743624 0.185997 6.500067\n2.585992 5.131906 6.500067\n0.291332 0.185997 8.669211\nBa Li As O\n3 1 2 8\ndirect\n0.787262 0.787262 0.787262 Ba\n0.220952 0.220952 0.220952 Ba\n0.986628 0.986628 0.986628 Ba\n0.101585 0.101585 0.101585 Li\n0.596035 0.596035 0.596035 As\n0.403520 0.403520 0.403520 As\n0.667848 0.667848 0.667848 O\n0.322961 0.322961 0.322961 O\n0.729564 0.729564 0.251113 O\n0.729564 0.251113 0.729564 O\n0.251113 0.729564 0.729564 O\n0.276638 0.758025 0.276638 O\n0.276638 0.276638 0.758025 O\n0.758025 0.276638 0.276638 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Li",
"As",
"O"
],
"chemical_system": "As-Ba-Li-O",
"density": 4.85770027052579,
"density_atomic": 0.05877954133551247,
"volume": 238.17810894590474,
"volume_molar": 10.245300700163238,
"formula_full": "Ba3 Li1 As2 O8",
"formula_reduced": "Ba3Li(AsO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -90.08247705,
"energy_per_atom": -6.434462646428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.58647705,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8689439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.097000Z",
"spacegroup": 160
},
{
"id": "mp-1207781",
"created_at": "2022-09-04T14:39:25.971842Z",
"structure_string": "Y12 Ru4\n1.0\n6.348096 0.000000 0.000000\n0.000000 7.358583 0.000000\n0.000000 0.000000 9.269664\nY Ru\n12 4\ndirect\n0.635896 0.042381 0.250000 Y\n0.364104 0.957619 0.750000 Y\n0.135896 0.457619 0.750000 Y\n0.864104 0.542381 0.250000 Y\n0.170146 0.175703 0.064861 Y\n0.829854 0.824297 0.935139 Y\n0.670146 0.324297 0.935139 Y\n0.829854 0.824297 0.564861 Y\n0.329854 0.675703 0.064861 Y\n0.170146 0.175703 0.435139 Y\n0.329854 0.675703 0.435139 Y\n0.670146 0.324297 0.564861 Y\n0.459903 0.384620 0.250000 Ru\n0.540097 0.615380 0.750000 Ru\n0.959903 0.115380 0.750000 Ru\n0.040097 0.884620 0.250000 Ru\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Y",
"Ru"
],
"chemical_system": "Ru-Y",
"density": 5.641627941360977,
"density_atomic": 0.03695032916711374,
"volume": 433.01373385978394,
"volume_molar": 16.29793535197998,
"formula_full": "Y12 Ru4",
"formula_reduced": "Y3Ru",
"formula_anonymous": "AB3",
"energy": -119.5926938,
"energy_per_atom": -7.4745433625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.5926938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026074,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.833000Z",
"spacegroup": 62
}
]
}