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=formula_full&page=10239",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_full&page=10237",
"results": [
{
"id": "mp-1218595",
"created_at": "2022-09-04T14:43:58.036840Z",
"structure_string": "Sr6 Al12 Bi2 O27\n1.0\n5.714138 -8.969719 0.000000\n5.714138 8.969719 0.000000\n-8.366002 0.000000 6.566372\nSr Al Bi O\n6 12 2 27\ndirect\n0.195269 0.237511 0.838581 Sr\n0.237511 0.838581 0.195269 Sr\n0.838581 0.195269 0.237511 Sr\n0.801268 0.768837 0.163783 Sr\n0.768837 0.163783 0.801268 Sr\n0.163783 0.801268 0.768837 Sr\n0.021892 0.563791 0.263670 Al\n0.563791 0.263670 0.021892 Al\n0.263670 0.021892 0.563791 Al\n0.976148 0.435330 0.734745 Al\n0.435330 0.734745 0.976148 Al\n0.734745 0.976148 0.435330 Al\n0.344825 0.386420 0.660518 Al\n0.386420 0.660518 0.344825 Al\n0.660518 0.344825 0.386420 Al\n0.658779 0.615789 0.340570 Al\n0.615789 0.340570 0.658779 Al\n0.340570 0.658779 0.615789 Al\n0.201544 0.201544 0.201544 Bi\n0.782600 0.782600 0.782600 Bi\n0.679239 0.937907 0.233342 O\n0.937907 0.233342 0.679239 O\n0.233342 0.679239 0.937907 O\n0.315870 0.059890 0.765618 O\n0.059890 0.765618 0.315870 O\n0.765618 0.315870 0.059890 O\n0.589735 0.496229 0.765841 O\n0.496229 0.765841 0.589735 O\n0.765841 0.589735 0.496229 O\n0.417937 0.509549 0.242209 O\n0.509549 0.242209 0.417937 O\n0.242209 0.417937 0.509549 O\n0.131765 0.533758 0.181728 O\n0.533758 0.181728 0.131765 O\n0.181728 0.131765 0.533758 O\n0.868364 0.461944 0.819860 O\n0.461944 0.819860 0.868364 O\n0.819860 0.868364 0.461944 O\n0.525737 0.875991 0.395932 O\n0.875991 0.395932 0.525737 O\n0.395932 0.525737 0.875991 O\n0.473664 0.123372 0.604359 O\n0.123372 0.604359 0.473664 O\n0.604359 0.473664 0.123372 O\n0.904053 0.990724 0.085511 O\n0.990724 0.085511 0.904053 O\n0.085511 0.904053 0.990724 O\n",
"nsites": 47,
"nelements": 4,
"elements": [
"Sr",
"Al",
"Bi",
"O"
],
"chemical_system": "Al-Bi-O-Sr",
"density": 4.192476870653726,
"density_atomic": 0.06982530106288808,
"volume": 673.1084475764667,
"volume_molar": 8.624582591596944,
"formula_full": "Sr6 Al12 Bi2 O27",
"formula_reduced": "Sr6Al12Bi2O27",
"formula_anonymous": "A2B6C12D27",
"energy": -350.81082758,
"energy_per_atom": -7.464060161276596,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.26182758,
"band_gap": 3.5117000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.654000Z",
"spacegroup": 146
},
{
"id": "mp-36775",
"created_at": "2022-09-04T14:46:17.314392Z",
"structure_string": "Sr6 Al12 O24\n1.0\n2.595252 -4.495108 0.000000\n2.595252 4.495108 0.000000\n0.000000 0.000000 25.381054\nSr Al O\n6 12 24\ndirect\n0.997706 0.995412 0.250000 Sr\n0.002294 0.004588 0.750000 Sr\n0.004588 0.002294 0.583333 Sr\n0.997706 0.002294 0.916667 Sr\n0.995412 0.997706 0.083333 Sr\n0.002294 0.997706 0.416667 Sr\n0.349835 0.642144 0.851302 Al\n0.349835 0.707691 0.315364 Al\n0.357856 0.707691 0.184636 Al\n0.292309 0.642144 0.648698 Al\n0.292309 0.650165 0.517969 Al\n0.357856 0.650165 0.982031 Al\n0.707691 0.357856 0.148698 Al\n0.642144 0.349835 0.482031 Al\n0.650165 0.292309 0.815364 Al\n0.642144 0.292309 0.684636 Al\n0.707691 0.349835 0.017969 Al\n0.650165 0.357856 0.351302 Al\n0.845085 0.422543 0.083333 O\n0.577457 0.154915 0.750000 O\n0.577457 0.422543 0.416667 O\n0.637312 0.008408 0.351153 O\n0.628903 0.991592 0.648847 O\n0.371097 0.362688 0.017820 O\n0.362688 0.371097 0.315514 O\n0.340428 0.340428 0.666667 O\n0.637312 0.628903 0.815514 O\n0.659572 0.659572 0.166667 O\n0.628903 0.637312 0.517820 O\n0.362688 0.991592 0.851153 O\n0.371097 0.008408 0.148847 O\n0.340428 0.000000 0.500000 O\n0.422543 0.577457 0.916667 O\n0.422543 0.845085 0.250000 O\n0.154915 0.577457 0.583333 O\n0.659572 0.000000 0.000000 O\n0.008408 0.637312 0.982180 O\n0.000000 0.659572 0.333333 O\n0.991592 0.628903 0.684486 O\n0.000000 0.340428 0.833333 O\n0.008408 0.371097 0.184486 O\n0.991592 0.362688 0.482180 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Sr",
"Al",
"O"
],
"chemical_system": "Al-O-Sr",
"density": 3.4587830849816363,
"density_atomic": 0.07092347014744256,
"volume": 592.1876060588454,
"volume_molar": 8.491040761937608,
"formula_full": "Sr6 Al12 O24",
"formula_reduced": "SrAl2O4",
"formula_anonymous": "AB2C4",
"energy": -318.62651962,
"energy_per_atom": -7.586345705238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.13851962,
"band_gap": 3.9619,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.53e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.785000Z",
"spacegroup": 178
},
{
"id": "mp-5492",
"created_at": "2022-09-04T14:44:23.486465Z",
"structure_string": "Sr6 Al12 O24\n1.0\n4.500511 -7.795113 0.000000\n4.500511 7.795113 0.000000\n0.000000 0.000000 8.501467\nSr Al O\n6 12 24\ndirect\n0.666667 0.333333 0.286855 Sr\n0.333333 0.666667 0.786855 Sr\n0.666667 0.333333 0.745103 Sr\n0.333333 0.666667 0.245103 Sr\n0.000000 0.000000 0.752796 Sr\n0.000000 0.000000 0.252796 Sr\n0.677624 0.661525 0.446447 Al\n0.016099 0.677624 0.946447 Al\n0.661525 0.983901 0.946447 Al\n0.338475 0.016099 0.446447 Al\n0.983901 0.322376 0.446447 Al\n0.322376 0.338475 0.946447 Al\n0.682515 0.661882 0.054724 Al\n0.020633 0.682515 0.554724 Al\n0.661882 0.979367 0.554724 Al\n0.338118 0.020633 0.054724 Al\n0.979367 0.317485 0.054724 Al\n0.317485 0.338118 0.554724 Al\n0.543017 0.450002 0.520150 O\n0.093014 0.543017 0.020150 O\n0.450002 0.906986 0.020150 O\n0.549998 0.093014 0.520150 O\n0.906986 0.456983 0.520150 O\n0.456983 0.549998 0.020150 O\n0.207678 0.790472 0.437485 O\n0.417206 0.207678 0.937485 O\n0.790472 0.582794 0.937485 O\n0.209528 0.417206 0.437485 O\n0.582794 0.792322 0.437485 O\n0.792322 0.209528 0.937485 O\n0.886890 0.119210 0.538296 O\n0.767680 0.886890 0.038296 O\n0.119210 0.232320 0.038296 O\n0.880790 0.767680 0.538296 O\n0.232320 0.113110 0.538296 O\n0.113110 0.880790 0.038296 O\n0.274671 0.369523 0.750980 O\n0.905148 0.274671 0.250980 O\n0.369523 0.094852 0.250980 O\n0.630477 0.905148 0.750980 O\n0.094852 0.725329 0.750980 O\n0.725329 0.630477 0.250980 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Sr",
"Al",
"O"
],
"chemical_system": "Al-O-Sr",
"density": 3.4337963005890053,
"density_atomic": 0.07041110802081885,
"volume": 596.4967912105803,
"volume_molar": 8.552827713234397,
"formula_full": "Sr6 Al12 O24",
"formula_reduced": "SrAl2O4",
"formula_anonymous": "AB2C4",
"energy": -318.87342937,
"energy_per_atom": -7.592224508809524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.38542937,
"band_gap": 4.574199999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009841,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.558000Z",
"spacegroup": 173
},
{
"id": "mp-1246311",
"created_at": "2022-09-04T14:43:38.605660Z",
"structure_string": "Sr6 Al2 N6\n1.0\n7.661494 -0.000028 0.000000\n-3.830770 6.634851 0.000000\n0.000000 0.000000 5.395857\nSr Al N\n6 2 6\ndirect\n0.927822 0.640655 0.250000 Sr\n0.712833 0.072177 0.250000 Sr\n0.359345 0.287167 0.250000 Sr\n0.072178 0.359345 0.750000 Sr\n0.287167 0.927823 0.750000 Sr\n0.640655 0.712833 0.750000 Sr\n0.666662 0.333330 0.750000 Al\n0.333338 0.666670 0.250000 Al\n0.893931 0.589510 0.750000 N\n0.695580 0.106071 0.750000 N\n0.410492 0.304420 0.750000 N\n0.106069 0.410490 0.250000 N\n0.304420 0.893929 0.250000 N\n0.589508 0.695580 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Al",
"N"
],
"chemical_system": "Al-N-Sr",
"density": 4.0182040875278,
"density_atomic": 0.05104155306880807,
"volume": 274.2863247348075,
"volume_molar": 11.798506114972003,
"formula_full": "Sr6 Al2 N6",
"formula_reduced": "Sr3AlN3",
"formula_anonymous": "AB3C3",
"energy": -80.9611403,
"energy_per_atom": -5.782938592857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.7951403,
"band_gap": 0.4953000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.629000Z",
"spacegroup": 176
},
{
"id": "mp-15736",
"created_at": "2022-09-04T14:46:27.146840Z",
"structure_string": "Sr6 Al2 O8 F2\n1.0\n-3.417889 3.417889 5.631307\n3.417889 -3.417889 5.631307\n3.417889 3.417889 -5.631307\nSr Al O F\n6 2 8 2\ndirect\n0.831256 0.331256 0.162513 Sr\n0.331256 0.168744 0.500000 Sr\n0.668744 0.831256 0.500000 Sr\n0.168744 0.668744 0.837487 Sr\n0.250000 0.250000 0.000000 Sr\n0.750000 0.750000 0.000000 Sr\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.505830 0.005830 0.215506 O\n0.209675 0.709675 0.215506 O\n0.494170 0.994170 0.784494 O\n0.994170 0.209675 0.500000 O\n0.709675 0.494170 0.500000 O\n0.005830 0.790325 0.500000 O\n0.290325 0.505830 0.500000 O\n0.790325 0.290325 0.784494 O\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sr",
"Al",
"O",
"F"
],
"chemical_system": "Al-F-O-Sr",
"density": 4.705585020716286,
"density_atomic": 0.06840492967337901,
"volume": 263.13892998569986,
"volume_molar": 8.803664865609274,
"formula_full": "Sr6 Al2 O8 F2",
"formula_reduced": "Sr3AlO4F",
"formula_anonymous": "ABC3D4",
"energy": -122.61590722,
"energy_per_atom": -6.811994845555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.19590722,
"band_gap": 4.049,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001627,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.716000Z",
"spacegroup": 140
},
{
"id": "mp-1189305",
"created_at": "2022-09-04T14:47:31.491875Z",
"structure_string": "Sr6 Al4 As8\n1.0\n5.277682 6.814082 0.000000\n-5.277682 6.814082 0.000000\n0.000000 0.035175 6.890764\nSr Al As\n6 4 8\ndirect\n0.006982 0.748292 0.538266 Sr\n0.251708 0.993018 0.961734 Sr\n0.993018 0.251708 0.461734 Sr\n0.748292 0.006982 0.038266 Sr\n0.401731 0.598269 0.250000 Sr\n0.598269 0.401731 0.750000 Sr\n0.828288 0.581788 0.080783 Al\n0.418212 0.171712 0.419217 Al\n0.171712 0.418212 0.919217 Al\n0.581788 0.828288 0.580783 Al\n0.059461 0.708725 0.024684 As\n0.291275 0.940539 0.475316 As\n0.940539 0.291275 0.975316 As\n0.708725 0.059461 0.524684 As\n0.741446 0.575991 0.426254 As\n0.424009 0.258554 0.073746 As\n0.258554 0.424009 0.573746 As\n0.575991 0.741446 0.926254 As\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sr",
"Al",
"As"
],
"chemical_system": "Al-As-Sr",
"density": 4.131149427673499,
"density_atomic": 0.036318220326583835,
"volume": 495.61899889749134,
"volume_molar": 16.58159652606099,
"formula_full": "Sr6 Al4 As8",
"formula_reduced": "Sr3(AlAs2)2",
"formula_anonymous": "A2B3C4",
"energy": -79.77388961,
"energy_per_atom": -4.431882756111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.77388961,
"band_gap": 1.1456000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008454,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.060000Z",
"spacegroup": 15
},
{
"id": "mp-1218678",
"created_at": "2022-09-04T14:42:42.488083Z",
"structure_string": "Sr6 Al4 In8\n1.0\n2.660653 5.612189 0.000000\n-2.660653 5.612189 0.000000\n0.000000 5.128503 17.545676\nSr Al In\n6 4 8\ndirect\n0.611268 0.611268 0.070040 Sr\n0.944469 0.944469 0.399659 Sr\n0.276334 0.276334 0.735418 Sr\n0.721986 0.721986 0.264637 Sr\n0.053566 0.053566 0.598606 Sr\n0.386022 0.386022 0.932771 Sr\n0.296354 0.296354 0.133766 Al\n0.638554 0.638554 0.465427 Al\n0.971837 0.971837 0.798527 Al\n0.037126 0.037126 0.199916 Al\n0.375142 0.375142 0.532487 In\n0.708407 0.708407 0.866423 In\n0.907183 0.907183 0.079693 In\n0.239271 0.239271 0.407748 In\n0.570812 0.570812 0.742353 In\n0.424831 0.424831 0.255542 In\n0.751996 0.751996 0.591861 In\n0.084844 0.084844 0.925126 In\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sr",
"Al",
"In"
],
"chemical_system": "Al-In-Sr",
"density": 4.9189611740668,
"density_atomic": 0.03435198820005849,
"volume": 523.9871385368417,
"volume_molar": 17.53069058165823,
"formula_full": "Sr6 Al4 In8",
"formula_reduced": "Sr3(AlIn2)2",
"formula_anonymous": "A2B3C4",
"energy": -53.27643846,
"energy_per_atom": -2.9598021366666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.27643846,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.914000Z",
"spacegroup": 8
},
{
"id": "mp-9843",
"created_at": "2022-09-04T14:42:04.739991Z",
"structure_string": "Sr6 Al4 P8\n1.0\n5.108804 6.614739 0.000000\n-5.108804 6.614739 0.000000\n0.000000 0.133410 6.704981\nSr Al P\n6 4 8\ndirect\n0.992560 0.253349 0.455800 Sr\n0.746651 0.007440 0.044200 Sr\n0.007440 0.746651 0.544200 Sr\n0.253349 0.992560 0.955800 Sr\n0.598034 0.401966 0.750000 Sr\n0.401966 0.598034 0.250000 Sr\n0.581996 0.828404 0.580316 Al\n0.171596 0.418004 0.919684 Al\n0.418004 0.171596 0.419684 Al\n0.828404 0.581996 0.080316 Al\n0.704456 0.059498 0.523707 P\n0.940502 0.295544 0.976293 P\n0.418647 0.259936 0.078346 P\n0.740064 0.581353 0.421654 P\n0.581353 0.740064 0.921654 P\n0.259936 0.418647 0.578346 P\n0.059498 0.704456 0.023707 P\n0.295544 0.940502 0.476293 P\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Sr",
"Al",
"P"
],
"chemical_system": "Al-P-Sr",
"density": 3.229836244992792,
"density_atomic": 0.039720344261521455,
"volume": 453.16827773411967,
"volume_molar": 15.161350869342458,
"formula_full": "Sr6 Al4 P8",
"formula_reduced": "Sr3(AlP2)2",
"formula_anonymous": "A2B3C4",
"energy": -86.39083033,
"energy_per_atom": -4.799490573888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.39083033,
"band_gap": 1.3365000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011858,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.183000Z",
"spacegroup": 15
},
{
"id": "mp-1029733",
"created_at": "2022-09-04T14:47:46.066489Z",
"structure_string": "Sr6 Al6 N10\n1.0\n5.782631 0.000000 0.000000\n-0.774819 7.254493 0.000000\n-1.892936 -3.013724 7.869388\nSr Al N\n6 6 10\ndirect\n0.811670 0.422824 0.608298 Sr\n0.188330 0.577176 0.391702 Sr\n0.668548 0.858733 0.878096 Sr\n0.331452 0.141267 0.121904 Sr\n0.662858 0.656416 0.208135 Sr\n0.337142 0.343584 0.791865 Sr\n0.910698 0.317619 0.973545 Al\n0.089302 0.682381 0.026455 Al\n0.701446 0.961459 0.575291 Al\n0.298554 0.038541 0.424709 Al\n0.111406 0.885444 0.709137 Al\n0.888594 0.114556 0.290863 Al\n0.948661 0.108321 0.781226 N\n0.051339 0.891679 0.218774 N\n0.826646 0.724701 0.531123 N\n0.173354 0.275299 0.468877 N\n0.770358 0.519686 0.911001 N\n0.229642 0.480314 0.088999 N\n0.377128 0.947875 0.613080 N\n0.622872 0.052125 0.386920 N\n0.220067 0.781601 0.879848 N\n0.779933 0.218399 0.120152 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sr",
"Al",
"N"
],
"chemical_system": "Al-N-Sr",
"density": 4.163284373433431,
"density_atomic": 0.06664217704793571,
"volume": 330.12126815988324,
"volume_molar": 9.036530657856922,
"formula_full": "Sr6 Al6 N10",
"formula_reduced": "Sr3Al3N5",
"formula_anonymous": "A3B3C5",
"energy": -143.30248428000002,
"energy_per_atom": -6.513749285454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.69248428,
"band_gap": 2.1934000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.924000Z",
"spacegroup": 2
},
{
"id": "mp-1218700",
"created_at": "2022-09-04T14:47:55.606543Z",
"structure_string": "Sr6 As19 Rh30\n1.0\n8.166419 -14.144652 0.000000\n8.166419 14.144652 0.000000\n0.000000 0.000000 3.971784\nSr As Rh\n6 19 30\ndirect\n0.096890 0.703300 0.249944 Sr\n0.606410 0.903110 0.249944 Sr\n0.296700 0.393590 0.249944 Sr\n0.903379 0.296364 0.750135 Sr\n0.392985 0.096621 0.750135 Sr\n0.703636 0.607015 0.750135 Sr\n0.767497 0.317780 0.250331 As\n0.550283 0.232503 0.250331 As\n0.682220 0.449717 0.250331 As\n0.232709 0.682210 0.749615 As\n0.449500 0.767291 0.749615 As\n0.317790 0.550500 0.749615 As\n0.255243 0.116420 0.248307 As\n0.861177 0.744757 0.248307 As\n0.883580 0.138823 0.248307 As\n0.744773 0.882542 0.749845 As\n0.137769 0.255227 0.749845 As\n0.117458 0.862231 0.749845 As\n0.370740 0.936711 0.249256 As\n0.565971 0.629260 0.249256 As\n0.063289 0.434029 0.249256 As\n0.629450 0.063576 0.750398 As\n0.434126 0.370550 0.750398 As\n0.936424 0.565874 0.750398 As\n0.000000 0.000000 0.409914 As\n0.926280 0.463471 0.250843 Rh\n0.537191 0.073720 0.250843 Rh\n0.536529 0.462809 0.250843 Rh\n0.073709 0.537036 0.748718 Rh\n0.463326 0.926291 0.748718 Rh\n0.462964 0.536674 0.748718 Rh\n0.024872 0.872043 0.249391 Rh\n0.847171 0.975128 0.249391 Rh\n0.127957 0.152829 0.249391 Rh\n0.975563 0.122379 0.746539 Rh\n0.146816 0.024437 0.746539 Rh\n0.877621 0.853184 0.746539 Rh\n0.416383 0.263610 0.250189 Rh\n0.847227 0.583617 0.250189 Rh\n0.736390 0.152773 0.250189 Rh\n0.583578 0.736459 0.749692 Rh\n0.152880 0.416422 0.749692 Rh\n0.263541 0.847120 0.749692 Rh\n0.224994 0.572929 0.249886 Rh\n0.347936 0.775006 0.249886 Rh\n0.427071 0.652064 0.249886 Rh\n0.774594 0.426562 0.750396 Rh\n0.651968 0.225406 0.750396 Rh\n0.573438 0.348032 0.750396 Rh\n0.225844 0.949759 0.248291 Rh\n0.723914 0.774156 0.248291 Rh\n0.050241 0.276086 0.248291 Rh\n0.774274 0.050903 0.750950 Rh\n0.276629 0.225726 0.750950 Rh\n0.949097 0.723371 0.750950 Rh\n",
"nsites": 55,
"nelements": 3,
"elements": [
"Sr",
"As",
"Rh"
],
"chemical_system": "As-Rh-Sr",
"density": 9.114427036384248,
"density_atomic": 0.05994088434429336,
"volume": 917.5707132395061,
"volume_molar": 10.046799986148912,
"formula_full": "Sr6 As19 Rh30",
"formula_reduced": "Sr6As19Rh30",
"formula_anonymous": "A6B19C30",
"energy": -355.87461408,
"energy_per_atom": -6.470447528727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.87461408,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002235,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.606000Z",
"spacegroup": 143
},
{
"id": "mp-971740",
"created_at": "2022-09-04T14:41:17.015980Z",
"structure_string": "Sr6 As2\n1.0\n3.783134 -6.552581 0.000000\n3.783134 6.552581 0.000000\n0.000000 0.000000 5.788072\nSr As\n6 2\ndirect\n0.175623 0.351246 0.250000 Sr\n0.648754 0.824377 0.250000 Sr\n0.175623 0.824377 0.250000 Sr\n0.824377 0.648754 0.750000 Sr\n0.351246 0.175623 0.750000 Sr\n0.824377 0.175623 0.750000 Sr\n0.333333 0.666667 0.750000 As\n0.666667 0.333333 0.250000 As\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sr",
"As"
],
"chemical_system": "As-Sr",
"density": 3.9091923347435062,
"density_atomic": 0.0278780211898741,
"volume": 286.96441348949736,
"volume_molar": 21.60175113930745,
"formula_full": "Sr6 As2",
"formula_reduced": "Sr3As",
"formula_anonymous": "AB3",
"energy": -22.06490275,
"energy_per_atom": -2.75811284375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.06490275,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.411000Z",
"spacegroup": 194
},
{
"id": "mp-755771",
"created_at": "2022-09-04T14:42:57.026272Z",
"structure_string": "Sr6 As4 O16\n1.0\n10.208881 0.000000 0.000000\n0.000000 5.989984 0.000000\n0.000000 5.752866 8.506805\nSr As O\n6 4 16\ndirect\n0.000000 0.500000 0.500000 Sr\n0.355481 0.451004 0.633195 Sr\n0.855481 0.548996 0.866805 Sr\n0.500000 0.500000 0.000000 Sr\n0.144519 0.451004 0.133195 Sr\n0.644519 0.548996 0.366805 Sr\n0.308374 0.837323 0.200842 As\n0.808374 0.162677 0.299158 As\n0.191626 0.837323 0.700842 As\n0.691626 0.162677 0.799158 As\n0.847770 0.289603 0.738854 O\n0.416965 0.689902 0.356187 O\n0.648219 0.246144 0.928772 O\n0.810748 0.822364 0.384453 O\n0.148219 0.753856 0.571228 O\n0.347770 0.710397 0.761146 O\n0.310748 0.177636 0.115547 O\n0.916965 0.310098 0.143813 O\n0.083035 0.689902 0.856187 O\n0.689252 0.822364 0.884453 O\n0.652230 0.289603 0.238854 O\n0.851781 0.246144 0.428772 O\n0.189252 0.177636 0.615547 O\n0.351781 0.753856 0.071228 O\n0.583035 0.310098 0.643813 O\n0.152230 0.710397 0.261146 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Sr",
"As",
"O"
],
"chemical_system": "As-O-Sr",
"density": 3.451945227511912,
"density_atomic": 0.04998078426344917,
"volume": 520.1999204925189,
"volume_molar": 12.048912094410605,
"formula_full": "Sr6 As4 O16",
"formula_reduced": "Sr3(AsO4)2",
"formula_anonymous": "A2B3C8",
"energy": -177.32502979999998,
"energy_per_atom": -6.820193453846153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.3330298,
"band_gap": 3.6721,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.660000Z",
"spacegroup": 14
}
]
}