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=48",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=46",
"results": [
{
"id": "mp-29809",
"created_at": "2022-09-04T14:44:02.345720Z",
"structure_string": "Ca16 Ge8 N16\n1.0\n11.248000 0.000000 0.000000\n0.000000 11.248000 0.000000\n0.000000 0.000000 5.055874\nCa Ge N\n16 8 16\ndirect\n0.521163 0.850080 0.500000 Ca\n0.850080 0.478837 0.000000 Ca\n0.149920 0.521163 0.000000 Ca\n0.649920 0.978837 0.000000 Ca\n0.425314 0.367151 0.000000 Ca\n0.021163 0.649920 0.500000 Ca\n0.350080 0.021163 0.000000 Ca\n0.132849 0.074686 0.500000 Ca\n0.867151 0.925314 0.500000 Ca\n0.925314 0.132849 0.000000 Ca\n0.074686 0.867151 0.000000 Ca\n0.574686 0.632849 0.000000 Ca\n0.632849 0.425314 0.500000 Ca\n0.367151 0.574686 0.500000 Ca\n0.478837 0.149920 0.500000 Ca\n0.978837 0.350080 0.500000 Ca\n0.245457 0.344120 0.500000 Ge\n0.754543 0.655880 0.500000 Ge\n0.655880 0.245457 0.000000 Ge\n0.844120 0.745457 0.000000 Ge\n0.745457 0.155880 0.500000 Ge\n0.254543 0.844120 0.500000 Ge\n0.155880 0.254543 0.000000 Ge\n0.344120 0.754543 0.000000 Ge\n0.163381 0.491268 0.500000 N\n0.635867 0.410627 0.000000 N\n0.364133 0.589373 0.000000 N\n0.864133 0.910627 0.000000 N\n0.910627 0.135867 0.500000 N\n0.089373 0.864133 0.500000 N\n0.135867 0.089373 0.000000 N\n0.008732 0.336619 0.000000 N\n0.336619 0.991268 0.500000 N\n0.663381 0.008732 0.500000 N\n0.410627 0.364133 0.500000 N\n0.991268 0.663381 0.000000 N\n0.491268 0.836619 0.000000 N\n0.508732 0.163381 0.000000 N\n0.836619 0.508732 0.500000 N\n0.589373 0.635867 0.500000 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ca",
"Ge",
"N"
],
"chemical_system": "Ca-Ge-N",
"density": 3.755028451757961,
"density_atomic": 0.06253355716601568,
"volume": 639.656559018496,
"volume_molar": 9.630254591166576,
"formula_full": "Ca16 Ge8 N16",
"formula_reduced": "Ca2GeN2",
"formula_anonymous": "AB2C2",
"energy": -240.4559848,
"energy_per_atom": -6.011399620000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.6799848,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.73e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.359000Z",
"spacegroup": 135
},
{
"id": "mp-1446592",
"created_at": "2022-09-04T14:44:05.229577Z",
"structure_string": "Ca2 V4 O8\n1.0\n1.587867 6.862816 0.000000\n-1.587867 6.862816 0.000000\n0.000000 5.451603 7.640063\nCa V O\n2 4 8\ndirect\n0.652136 0.652136 0.827074 Ca\n0.347864 0.347864 0.172926 Ca\n0.361893 0.361893 0.823922 V\n0.865189 0.865189 0.468341 V\n0.134811 0.134811 0.531659 V\n0.638107 0.638107 0.176078 V\n0.133618 0.133618 0.316077 O\n0.538564 0.538564 0.698956 O\n0.461436 0.461436 0.301044 O\n0.866382 0.866382 0.683923 O\n0.834371 0.834371 0.002650 O\n0.239360 0.239360 0.617235 O\n0.165629 0.165629 0.997350 O\n0.760640 0.760640 0.382765 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 4.107859778684982,
"density_atomic": 0.08407843553361043,
"volume": 166.51118578917288,
"volume_molar": 7.162527135263648,
"formula_full": "Ca2 V4 O8",
"formula_reduced": "CaV2O4",
"formula_anonymous": "AB2C4",
"energy": -117.52070386,
"energy_per_atom": -8.39433599,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.22470386,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0003556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.171000Z",
"spacegroup": 12
},
{
"id": "mp-759894",
"created_at": "2022-09-04T14:44:04.099356Z",
"structure_string": "Bi14 O12 F18\n1.0\n2.926515 -20.824129 0.000000\n2.926515 20.824129 0.000000\n0.000000 0.000000 5.836570\nBi O F\n14 12 18\ndirect\n0.959611 0.613512 0.706554 Bi\n0.113512 0.459611 0.706554 Bi\n0.225271 0.283282 0.747541 Bi\n0.783282 0.725271 0.747541 Bi\n0.442171 0.942171 0.741574 Bi\n0.611020 0.814602 0.692847 Bi\n0.314602 0.111020 0.692847 Bi\n0.814602 0.611020 0.307153 Bi\n0.111020 0.314602 0.307153 Bi\n0.942171 0.442171 0.258426 Bi\n0.725271 0.783282 0.252459 Bi\n0.283282 0.225271 0.252459 Bi\n0.613512 0.959611 0.293446 Bi\n0.459611 0.113512 0.293446 Bi\n0.983025 0.983025 0.000000 O\n0.483025 0.483025 0.000000 O\n0.867855 0.160170 0.522229 O\n0.660170 0.367855 0.522229 O\n0.895448 0.042523 0.507355 O\n0.542523 0.395448 0.507355 O\n0.505325 0.505325 0.500000 O\n0.005325 0.005325 0.500000 O\n0.042523 0.895448 0.492645 O\n0.395448 0.542523 0.492645 O\n0.367855 0.660170 0.477771 O\n0.160170 0.867855 0.477771 O\n0.532191 0.660907 0.951723 F\n0.160907 0.032191 0.951723 F\n0.225816 0.488352 0.918015 F\n0.988352 0.725816 0.918015 F\n0.086508 0.586508 0.892062 F\n0.343456 0.950114 0.873484 F\n0.450114 0.843456 0.873484 F\n0.763857 0.199454 0.539045 F\n0.699454 0.263857 0.539045 F\n0.263857 0.699454 0.460955 F\n0.199454 0.763857 0.460955 F\n0.950114 0.343456 0.126516 F\n0.843456 0.450114 0.126516 F\n0.586508 0.086508 0.107938 F\n0.725816 0.988352 0.081985 F\n0.488352 0.225816 0.081985 F\n0.032191 0.160907 0.048277 F\n0.660907 0.532191 0.048277 F\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Bi",
"O",
"F"
],
"chemical_system": "Bi-F-O",
"density": 8.07571430817181,
"density_atomic": 0.06185109353084599,
"volume": 711.3859672999411,
"volume_molar": 9.73651461311137,
"formula_full": "Bi14 O12 F18",
"formula_reduced": "Bi7(O2F3)3",
"formula_anonymous": "A6B7C9",
"energy": -248.92436189,
"energy_per_atom": -5.6573718611363635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.36436189,
"band_gap": 2.6676999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000492,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.408000Z",
"spacegroup": 39
},
{
"id": "mp-754324",
"created_at": "2022-09-04T14:44:04.116985Z",
"structure_string": "Li4 V3 Cr1 O8\n1.0\n1.486476 0.857357 4.892422\n5.946999 0.000368 -0.000633\n-2.973179 5.152019 -0.000923\nLi V Cr O\n4 3 1 8\ndirect\n0.001144 0.996144 0.497649 Li\n0.998845 0.003873 0.002354 Li\n0.999807 0.500064 0.494871 Li\n0.000201 0.499896 0.005108 Li\n0.500005 0.000030 0.750028 V\n0.500015 0.000044 0.250016 V\n0.500018 0.499969 0.749980 V\n0.500046 0.499798 0.249869 Cr\n0.273208 0.242267 0.620775 O\n0.730531 0.256227 0.880771 O\n0.270008 0.245693 0.124208 O\n0.731007 0.259326 0.378721 O\n0.269423 0.743840 0.619295 O\n0.726812 0.757723 0.879228 O\n0.268929 0.740737 0.121302 O\n0.730002 0.754368 0.375826 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.993957136944921,
"density_atomic": 0.10672665335729102,
"volume": 149.91569112952948,
"volume_molar": 5.642583713216936,
"formula_full": "Li4 V3 Cr1 O8",
"formula_reduced": "Li4V3CrO8",
"formula_anonymous": "AB3C4D8",
"energy": -123.49290851,
"energy_per_atom": -7.718306781875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.89790851,
"band_gap": 2.0093,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.880000Z",
"spacegroup": 12
},
{
"id": "mp-1176309",
"created_at": "2022-09-04T14:44:04.129998Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.439173 4.896128 0.000000\n-1.439173 4.896128 0.000000\n0.000000 3.173331 20.368467\nLi Mn Co O\n9 2 5 16\ndirect\n0.248592 0.248592 0.942218 Li\n0.751408 0.751408 0.057782 Li\n0.254538 0.254538 0.186374 Li\n0.747169 0.747169 0.311083 Li\n0.251974 0.251974 0.439759 Li\n0.748026 0.748026 0.560241 Li\n0.252831 0.252831 0.688917 Li\n0.745462 0.745462 0.813626 Li\n0.500000 0.500000 0.000000 Li\n0.994302 0.994302 0.879887 Mn\n0.005698 0.005698 0.120113 Mn\n0.503225 0.503225 0.248815 Co\n0.999366 0.999366 0.375285 Co\n0.500000 0.500000 0.500000 Co\n0.000634 0.000634 0.624715 Co\n0.496775 0.496775 0.751185 Co\n0.387942 0.387942 0.845493 O\n0.882356 0.882356 0.959497 O\n0.390241 0.390241 0.097888 O\n0.891655 0.891655 0.216047 O\n0.391169 0.391169 0.344343 O\n0.881002 0.881002 0.470578 O\n0.391630 0.391630 0.595980 O\n0.880743 0.880743 0.721927 O\n0.117644 0.117644 0.040503 O\n0.612058 0.612058 0.154507 O\n0.119257 0.119257 0.278073 O\n0.608370 0.608370 0.404020 O\n0.118998 0.118998 0.529422 O\n0.608831 0.608831 0.655657 O\n0.108345 0.108345 0.783953 O\n0.609759 0.609759 0.902112 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.182482856701781,
"density_atomic": 0.11147972099027179,
"volume": 287.0477223637155,
"volume_molar": 5.402005590349045,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.84334003,
"energy_per_atom": -6.5263543759375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.32534003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.006049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.204000Z",
"spacegroup": 12
},
{
"id": "mp-1224110",
"created_at": "2022-09-04T14:44:02.612248Z",
"structure_string": "Ho6 Mn1 Ge2 S14\n1.0\n4.894508 -8.477536 0.000000\n4.894508 8.477536 0.000000\n0.000000 0.000000 5.803545\nHo Mn Ge S\n6 1 2 14\ndirect\n0.197439 0.888156 0.956819 Ho\n0.690718 0.802561 0.956819 Ho\n0.111844 0.309282 0.956819 Ho\n0.469947 0.444432 0.458352 Ho\n0.974486 0.530053 0.458352 Ho\n0.555568 0.025514 0.458352 Ho\n0.333333 0.666667 0.245492 Mn\n0.000000 0.000000 0.378536 Ge\n0.666667 0.333333 0.880937 Ge\n0.237720 0.147720 0.215737 S\n0.910000 0.762280 0.215737 S\n0.852280 0.090000 0.215737 S\n0.428827 0.185144 0.718369 S\n0.756318 0.571173 0.718369 S\n0.814856 0.243682 0.718369 S\n0.000000 0.000000 0.758951 S\n0.666667 0.333333 0.260641 S\n0.082725 0.567905 0.012857 S\n0.485181 0.917275 0.012857 S\n0.432095 0.514819 0.012857 S\n0.584373 0.764097 0.496769 S\n0.179724 0.415627 0.496769 S\n0.235903 0.820276 0.496769 S\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ho",
"Mn",
"Ge",
"S"
],
"chemical_system": "Ge-Ho-Mn-S",
"density": 5.650009197844386,
"density_atomic": 0.047755764151886065,
"volume": 481.6172541360463,
"volume_molar": 12.6102908558781,
"formula_full": "Ho6 Mn1 Ge2 S14",
"formula_reduced": "Ho6Mn(GeS7)2",
"formula_anonymous": "AB2C6D14",
"energy": -144.99526408,
"energy_per_atom": -6.304141916521739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.95326408,
"band_gap": 0.9654999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9998223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.160000Z",
"spacegroup": 143
},
{
"id": "mp-640917",
"created_at": "2022-09-04T14:44:04.146832Z",
"structure_string": "Si3 O6\n1.0\n2.370071 -4.105083 0.000000\n2.370071 4.105083 0.000000\n0.000000 0.000000 6.759488\nSi O\n3 6\ndirect\n0.918393 0.000000 0.666667 Si\n0.081607 0.081607 0.000000 Si\n0.000000 0.918393 0.333333 Si\n0.109975 0.441576 0.922833 O\n0.558424 0.668399 0.589500 O\n0.441576 0.109975 0.077167 O\n0.331601 0.890025 0.256167 O\n0.890025 0.331601 0.743833 O\n0.668399 0.558424 0.410500 O\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.275643684940116,
"density_atomic": 0.06842509571577116,
"volume": 131.53068922818633,
"volume_molar": 8.801070275466154,
"formula_full": "Si3 O6",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -53.56643609,
"energy_per_atom": -5.951826232222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.77643609,
"band_gap": 0.6553999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.385000Z",
"spacegroup": 154
},
{
"id": "mp-1202822",
"created_at": "2022-09-04T14:44:02.735630Z",
"structure_string": "Cd10 As8 O40\n1.0\n4.779794 9.219664 0.000000\n-4.779794 9.219664 0.000000\n0.000000 0.994048 10.057258\nCd As O\n10 8 40\ndirect\n0.107495 0.892505 0.250000 Cd\n0.892505 0.107495 0.750000 Cd\n0.739067 0.597403 0.184659 Cd\n0.402597 0.260933 0.315341 Cd\n0.260933 0.402597 0.815341 Cd\n0.597403 0.739067 0.684659 Cd\n0.804463 0.843034 0.364616 Cd\n0.156966 0.195537 0.135384 Cd\n0.195537 0.156966 0.635384 Cd\n0.843034 0.804463 0.864616 Cd\n0.724327 0.113357 0.084527 As\n0.886643 0.275673 0.415473 As\n0.275673 0.886643 0.915473 As\n0.113357 0.724327 0.584527 As\n0.096205 0.583466 0.118038 As\n0.416534 0.903795 0.381962 As\n0.903795 0.416534 0.881962 As\n0.583466 0.096205 0.618038 As\n0.550829 0.129275 0.130952 O\n0.870725 0.449171 0.369048 O\n0.449171 0.870725 0.869048 O\n0.129275 0.550829 0.630952 O\n0.689741 0.298838 0.070675 O\n0.701162 0.310259 0.429325 O\n0.310259 0.701162 0.929325 O\n0.298838 0.689741 0.570675 O\n0.849861 0.993528 0.208617 O\n0.006472 0.150139 0.291383 O\n0.150139 0.006472 0.791383 O\n0.993528 0.849861 0.708617 O\n0.802439 0.026715 0.933977 O\n0.973285 0.197561 0.566023 O\n0.197561 0.973285 0.066023 O\n0.026715 0.802439 0.433977 O\n0.078810 0.600304 0.948308 O\n0.399696 0.921190 0.551692 O\n0.921190 0.399696 0.051692 O\n0.600304 0.078810 0.448308 O\n0.200787 0.654983 0.162709 O\n0.345017 0.799213 0.337291 O\n0.799213 0.345017 0.837291 O\n0.654983 0.200787 0.662709 O\n0.203690 0.385097 0.167958 O\n0.614903 0.796310 0.332042 O\n0.796310 0.614903 0.832042 O\n0.385097 0.203690 0.667958 O\n0.909432 0.678756 0.189019 O\n0.321244 0.090568 0.310981 O\n0.090568 0.321244 0.810981 O\n0.678756 0.909432 0.689019 O\n0.521194 0.580794 0.206156 O\n0.419206 0.478806 0.293844 O\n0.478806 0.419206 0.793844 O\n0.580794 0.521194 0.706156 O\n0.779822 0.655033 0.503192 O\n0.344967 0.220178 0.996808 O\n0.220178 0.344967 0.496808 O\n0.655033 0.779822 0.003192 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Cd",
"As",
"O"
],
"chemical_system": "As-Cd-O",
"density": 4.427547945675422,
"density_atomic": 0.06543259326812842,
"volume": 886.4083953134598,
"volume_molar": 9.203579530040308,
"formula_full": "Cd10 As8 O40",
"formula_reduced": "Cd5(AsO5)4",
"formula_anonymous": "A4B5C20",
"energy": -306.57532840000005,
"energy_per_atom": -5.285781524137932,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.0953284,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9966784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.517000Z",
"spacegroup": 15
},
{
"id": "mp-1104018",
"created_at": "2022-09-04T14:44:04.159435Z",
"structure_string": "Nd5 Mn2 B6\n1.0\n-2.748171 -4.759971 0.000000\n2.748171 -4.759971 0.000000\n0.000000 -3.173315 8.104640\nNd Mn B\n5 2 6\ndirect\n0.000000 0.000000 0.000000 Nd\n0.250956 0.250956 0.247131 Nd\n0.749044 0.749044 0.752869 Nd\n0.417147 0.417147 0.748559 Nd\n0.582853 0.582853 0.251441 Nd\n0.118951 0.118951 0.643147 Mn\n0.881049 0.881049 0.356853 Mn\n0.164121 0.835879 0.500000 B\n0.835879 0.500000 0.500000 B\n0.500000 0.164121 0.500000 B\n0.164121 0.500000 0.500000 B\n0.500000 0.835879 0.500000 B\n0.835879 0.164121 0.500000 B\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Nd",
"Mn",
"B"
],
"chemical_system": "B-Mn-Nd",
"density": 7.016525385050063,
"density_atomic": 0.06131003566087225,
"volume": 212.03706472962523,
"volume_molar": 9.822438847223342,
"formula_full": "Nd5 Mn2 B6",
"formula_reduced": "Nd5(MnB3)2",
"formula_anonymous": "A2B5C6",
"energy": -86.97122551,
"energy_per_atom": -6.6900942699999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.97122551,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3438922,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.353000Z",
"spacegroup": 166
},
{
"id": "mp-866208",
"created_at": "2022-09-04T14:44:04.139554Z",
"structure_string": "Yb16 Mg4 Pd4\n1.0\n0.000000 7.160131 7.160131\n7.160131 0.000000 7.160131\n7.160131 7.160131 0.000000\nYb Mg Pd\n16 4 4\ndirect\n0.694335 0.694335 0.305665 Yb\n0.305665 0.694335 0.305665 Yb\n0.694335 0.305665 0.305665 Yb\n0.305665 0.305665 0.694335 Yb\n0.694335 0.305665 0.694335 Yb\n0.305665 0.694335 0.694335 Yb\n0.058350 0.058350 0.441650 Yb\n0.441650 0.058350 0.441650 Yb\n0.058350 0.441650 0.441650 Yb\n0.441650 0.441650 0.058350 Yb\n0.058350 0.441650 0.058350 Yb\n0.441650 0.058350 0.058350 Yb\n0.906453 0.906453 0.280642 Yb\n0.906453 0.280642 0.906453 Yb\n0.280642 0.906453 0.906453 Yb\n0.906453 0.906453 0.906453 Yb\n0.671790 0.671790 0.984630 Mg\n0.671790 0.984630 0.671790 Mg\n0.984630 0.671790 0.671790 Mg\n0.671790 0.671790 0.671790 Mg\n0.110206 0.110206 0.669382 Pd\n0.110206 0.669382 0.110206 Pd\n0.669382 0.110206 0.110206 Pd\n0.110206 0.110206 0.110206 Pd\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Yb",
"Mg",
"Pd"
],
"chemical_system": "Mg-Pd-Yb",
"density": 7.44483941707508,
"density_atomic": 0.032690257511595995,
"volume": 734.163687498841,
"volume_molar": 18.42182111249447,
"formula_full": "Yb16 Mg4 Pd4",
"formula_reduced": "Yb4MgPd",
"formula_anonymous": "ABC4",
"energy": -60.90935457,
"energy_per_atom": -2.53788977375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.90935457,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.011775,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.630000Z",
"spacegroup": 216
},
{
"id": "mp-1096793",
"created_at": "2022-09-04T14:44:04.163907Z",
"structure_string": "Al4 Zn4 S10\n1.0\n1.840393 -3.187654 0.000000\n1.840393 3.187654 0.000000\n0.000000 0.000000 30.310183\nAl Zn S\n4 4 10\ndirect\n0.333333 0.666667 0.913665 Al\n0.666667 0.333333 0.086335 Al\n0.666667 0.333333 0.413665 Al\n0.333333 0.666667 0.586335 Al\n0.000000 0.000000 0.799550 Zn\n0.000000 0.000000 0.200450 Zn\n0.000000 0.000000 0.299550 Zn\n0.000000 0.000000 0.700450 Zn\n0.333333 0.666667 0.250000 S\n0.666667 0.333333 0.750000 S\n0.333333 0.666667 0.841865 S\n0.666667 0.333333 0.158135 S\n0.666667 0.333333 0.341865 S\n0.333333 0.666667 0.658135 S\n0.666667 0.333333 0.946098 S\n0.333333 0.666667 0.053902 S\n0.333333 0.666667 0.446098 S\n0.666667 0.333333 0.553902 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Al",
"Zn",
"S"
],
"chemical_system": "Al-S-Zn",
"density": 3.2227854783769514,
"density_atomic": 0.05061417972937179,
"volume": 355.6315660205092,
"volume_molar": 11.898129718192996,
"formula_full": "Al4 Zn4 S10",
"formula_reduced": "Al2Zn2S5",
"formula_anonymous": "A2B2C5",
"energy": -81.01586498,
"energy_per_atom": -4.500881387777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.98586498,
"band_gap": 1.5385999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001518,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.637000Z",
"spacegroup": 194
},
{
"id": "mp-9650",
"created_at": "2022-09-04T14:44:04.828104Z",
"structure_string": "Mg2 Ta4 O12\n1.0\n4.778348 0.000000 0.000000\n0.000000 4.778348 0.000000\n0.000000 0.000000 9.264357\nMg Ta O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.500000 0.831982 Ta\n0.000000 0.000000 0.331982 Ta\n0.500000 0.500000 0.168018 Ta\n0.000000 0.000000 0.668018 Ta\n0.702597 0.702597 0.676271 O\n0.297403 0.297403 0.676271 O\n0.702597 0.702597 0.323729 O\n0.202597 0.797403 0.176271 O\n0.797403 0.202597 0.176271 O\n0.797403 0.202597 0.823729 O\n0.311104 0.311104 0.000000 O\n0.188896 0.811104 0.500000 O\n0.811104 0.188896 0.500000 O\n0.688896 0.688896 0.000000 O\n0.297403 0.297403 0.323729 O\n0.202597 0.797403 0.823729 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mg",
"Ta",
"O"
],
"chemical_system": "Mg-O-Ta",
"density": 7.570645455043241,
"density_atomic": 0.0850945354615363,
"volume": 211.52944666036996,
"volume_molar": 7.077000570409221,
"formula_full": "Mg2 Ta4 O12",
"formula_reduced": "MgTa2O6",
"formula_anonymous": "AB2C6",
"energy": -169.96864626,
"energy_per_atom": -9.442702570000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.72464626,
"band_gap": 2.8397,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003625,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.585000Z",
"spacegroup": 136
}
]
}