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=elements&page=123",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=121",
"results": [
{
"id": "mp-8182",
"created_at": "2022-09-04T14:42:57.153744Z",
"structure_string": "As12 Rh4\n1.0\n-4.291786 4.291786 4.291786\n4.291786 -4.291786 4.291786\n4.291786 4.291786 -4.291786\nAs Rh\n12 4\ndirect\n0.853452 0.651574 0.505026 As\n0.853452 0.348426 0.201877 As\n0.146548 0.651574 0.798123 As\n0.348426 0.494974 0.146548 As\n0.146548 0.348426 0.494974 As\n0.651574 0.798123 0.146548 As\n0.201877 0.853452 0.348426 As\n0.651574 0.505026 0.853452 As\n0.798123 0.146548 0.651574 As\n0.348426 0.201877 0.853452 As\n0.505026 0.853452 0.651574 As\n0.494974 0.146548 0.348426 As\n0.000000 0.000000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 16,
"nelements": 2,
"elements": [
"As",
"Rh"
],
"chemical_system": "As-Rh",
"density": 6.882908560728105,
"density_atomic": 0.050599452199650494,
"volume": 316.208956904686,
"volume_molar": 11.901592800329956,
"formula_full": "As12 Rh4",
"formula_reduced": "As3Rh",
"formula_anonymous": "AB3",
"energy": -92.30752481,
"energy_per_atom": -5.769220300625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.30752481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001052,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.186000Z",
"spacegroup": 204
},
{
"id": "mp-15954",
"created_at": "2022-09-04T14:42:51.267082Z",
"structure_string": "As8 Rh4\n1.0\n6.167412 0.000000 0.000000\n0.000000 6.150453 0.000000\n0.000000 2.549461 5.696475\nAs Rh\n8 4\ndirect\n0.869639 0.661633 0.682400 As\n0.369639 0.338367 0.817600 As\n0.130361 0.338367 0.317600 As\n0.630361 0.661633 0.182400 As\n0.127669 0.844862 0.870013 As\n0.627669 0.155138 0.629987 As\n0.872331 0.155138 0.129987 As\n0.372331 0.844862 0.370013 As\n0.499636 0.728039 0.789768 Rh\n0.999636 0.271961 0.710232 Rh\n0.500364 0.271961 0.210232 Rh\n0.000364 0.728039 0.289768 Rh\n",
"nsites": 12,
"nelements": 2,
"elements": [
"As",
"Rh"
],
"chemical_system": "As-Rh",
"density": 7.769297613388762,
"density_atomic": 0.055534770921070675,
"volume": 216.0808409033525,
"volume_molar": 10.843910328826288,
"formula_full": "As8 Rh4",
"formula_reduced": "As2Rh",
"formula_anonymous": "AB2",
"energy": -72.75185159,
"energy_per_atom": -6.062654299166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.75185159,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.753000Z",
"spacegroup": 14
},
{
"id": "mp-1228882",
"created_at": "2022-09-04T14:39:11.894558Z",
"structure_string": "As7 Rh12\n1.0\n0.000000 0.000000 -3.727079\n-4.703496 -8.146693 0.000000\n-4.703496 8.146693 0.000000\nAs Rh\n7 12\ndirect\n0.587664 0.000000 0.000000 As\n0.749875 0.286512 0.841603 As\n0.749875 0.158397 0.444909 As\n0.749875 0.555091 0.713488 As\n0.253238 0.715208 0.161312 As\n0.253238 0.838688 0.553896 As\n0.253238 0.446104 0.284792 As\n0.755491 0.990187 0.748538 Rh\n0.755491 0.251462 0.241650 Rh\n0.755491 0.758350 0.009813 Rh\n0.254526 0.007571 0.235575 Rh\n0.254526 0.764425 0.771996 Rh\n0.254526 0.228004 0.992429 Rh\n0.754297 0.515497 0.134039 Rh\n0.754297 0.865961 0.381458 Rh\n0.754297 0.618542 0.484503 Rh\n0.247686 0.483185 0.862515 Rh\n0.247686 0.137485 0.620671 Rh\n0.247686 0.379329 0.516815 Rh\n",
"nsites": 19,
"nelements": 2,
"elements": [
"As",
"Rh"
],
"chemical_system": "As-Rh",
"density": 10.228042464816548,
"density_atomic": 0.06652009753725478,
"volume": 285.6279636294729,
"volume_molar": 9.053114747204454,
"formula_full": "As7 Rh12",
"formula_reduced": "As7Rh12",
"formula_anonymous": "A7B12",
"energy": -128.67119552,
"energy_per_atom": -6.7721681852631574,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.67119552,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.402000Z",
"spacegroup": 143
},
{
"id": "mp-22079",
"created_at": "2022-09-04T14:48:30.648848Z",
"structure_string": "As4 Rh4\n1.0\n3.642531 0.000000 0.000000\n0.000000 5.724228 0.000000\n0.000000 0.000000 6.159774\nAs Rh\n4 4\ndirect\n0.250000 0.695347 0.085146 As\n0.750000 0.304653 0.914854 As\n0.250000 0.195347 0.414854 As\n0.750000 0.804653 0.585146 As\n0.250000 0.502927 0.694382 Rh\n0.750000 0.497073 0.305618 Rh\n0.250000 0.002927 0.805618 Rh\n0.750000 0.997073 0.194382 Rh\n",
"nsites": 8,
"nelements": 2,
"elements": [
"As",
"Rh"
],
"chemical_system": "As-Rh",
"density": 9.196489435765425,
"density_atomic": 0.06228809208402025,
"volume": 128.4354638637642,
"volume_molar": 9.668205524543518,
"formula_full": "As4 Rh4",
"formula_reduced": "AsRh",
"formula_anonymous": "AB",
"energy": -51.90937403,
"energy_per_atom": -6.48867175375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.90937403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.97e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.509000Z",
"spacegroup": 62
},
{
"id": "mp-1102364",
"created_at": "2022-09-04T14:47:26.925460Z",
"structure_string": "As4 Rh8\n1.0\n4.003997 0.000000 0.000000\n0.000000 5.847319 0.000000\n0.000000 0.000000 7.524537\nAs Rh\n4 8\ndirect\n0.250000 0.233443 0.611604 As\n0.250000 0.733443 0.888396 As\n0.750000 0.766557 0.388396 As\n0.750000 0.266557 0.111604 As\n0.250000 0.031982 0.321628 Rh\n0.250000 0.531982 0.178372 Rh\n0.750000 0.968018 0.678372 Rh\n0.750000 0.468018 0.821628 Rh\n0.250000 0.147210 0.926685 Rh\n0.250000 0.647210 0.573315 Rh\n0.750000 0.852790 0.073315 Rh\n0.750000 0.352790 0.426685 Rh\n",
"nsites": 12,
"nelements": 2,
"elements": [
"As",
"Rh"
],
"chemical_system": "As-Rh",
"density": 10.58453111233072,
"density_atomic": 0.06811628174898393,
"volume": 176.1693341427727,
"volume_molar": 8.840971065027093,
"formula_full": "As4 Rh8",
"formula_reduced": "AsRh2",
"formula_anonymous": "AB2",
"energy": -82.10901306,
"energy_per_atom": -6.842417755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.10901306,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0092657,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.745000Z",
"spacegroup": 62
},
{
"id": "mp-766",
"created_at": "2022-09-04T14:41:28.002914Z",
"structure_string": "As4 Ru2\n1.0\n3.015214 0.000000 0.000000\n0.000000 5.492133 0.000000\n0.000000 0.000000 6.249864\nAs Ru\n4 2\ndirect\n0.500000 0.329079 0.865315 As\n0.500000 0.670921 0.134685 As\n0.000000 0.170921 0.365315 As\n0.000000 0.829079 0.634685 As\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 6,
"nelements": 2,
"elements": [
"As",
"Ru"
],
"chemical_system": "As-Ru",
"density": 8.051426795883398,
"density_atomic": 0.057972428912151645,
"volume": 103.49747479257913,
"volume_molar": 10.38793935842439,
"formula_full": "As4 Ru2",
"formula_reduced": "As2Ru",
"formula_anonymous": "AB2",
"energy": -39.56802585,
"energy_per_atom": -6.594670975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.56802585,
"band_gap": 0.4492000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.545000Z",
"spacegroup": 58
},
{
"id": "mp-15650",
"created_at": "2022-09-04T14:43:07.996632Z",
"structure_string": "As4 Ru4\n1.0\n3.352683 0.000000 0.000000\n0.000000 5.766234 0.000000\n0.000000 0.000000 6.426370\nAs Ru\n4 4\ndirect\n0.250000 0.696447 0.068172 As\n0.750000 0.303553 0.931828 As\n0.250000 0.196447 0.431828 As\n0.750000 0.803553 0.568172 As\n0.250000 0.501665 0.703740 Ru\n0.750000 0.498335 0.296260 Ru\n0.250000 0.001665 0.796260 Ru\n0.750000 0.998335 0.203740 Ru\n",
"nsites": 8,
"nelements": 2,
"elements": [
"As",
"Ru"
],
"chemical_system": "As-Ru",
"density": 9.409153356035254,
"density_atomic": 0.0643931255378692,
"volume": 124.23686431085332,
"volume_molar": 9.35214855576224,
"formula_full": "As4 Ru4",
"formula_reduced": "AsRu",
"formula_anonymous": "AB",
"energy": -57.83075908,
"energy_per_atom": -7.228844885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.83075908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0110559,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.581000Z",
"spacegroup": 62
},
{
"id": "mp-684081",
"created_at": "2022-09-04T14:40:41.699523Z",
"structure_string": "As24 S24\n1.0\n8.457468 0.000000 0.000000\n-3.018269 9.866360 0.000000\n-0.540231 -0.919047 19.332419\nAs S\n24 24\ndirect\n0.065092 0.309186 0.475691 As\n0.770003 0.366627 0.290086 As\n0.291582 0.000979 0.993457 As\n0.676829 0.983301 0.315359 As\n0.327748 0.481698 0.651399 As\n0.506946 0.651953 0.223145 As\n0.053326 0.787835 0.010149 As\n0.480806 0.361461 0.783398 As\n0.754943 0.850468 0.210635 As\n0.299766 0.519012 0.831474 As\n0.680420 0.478909 0.183235 As\n0.753941 0.506305 0.495687 As\n0.338553 0.989754 0.860240 As\n0.318043 0.010912 0.681914 As\n0.993866 0.711210 0.526614 As\n0.242993 0.148565 0.786859 As\n0.665026 0.007178 0.133748 As\n0.674897 0.524289 0.368344 As\n0.720941 0.978805 0.005284 As\n0.528361 0.163651 0.269465 As\n0.319215 0.498528 0.519036 As\n0.959974 0.184896 0.985004 As\n0.464473 0.835220 0.724695 As\n0.214826 0.634737 0.724997 As\n0.074339 0.838174 0.834999 S\n0.924539 0.101646 0.339752 S\n0.918803 0.692473 0.347134 S\n0.796411 0.797314 0.973587 S\n0.247878 0.684564 0.482612 S\n0.610656 0.204190 0.926118 S\n0.452385 0.847354 0.531131 S\n0.073426 0.354818 0.831950 S\n0.088040 0.695464 0.902786 S\n0.914764 0.627496 0.173140 S\n0.832238 0.329437 0.526861 S\n0.350425 0.145036 0.356830 S\n0.343093 0.626135 0.125018 S\n0.121706 0.193925 0.569166 S\n0.208664 0.173771 0.032691 S\n0.905185 0.295791 0.083450 S\n0.937817 0.819425 0.433141 S\n0.064309 0.896136 0.666258 S\n0.915341 0.173587 0.162684 S\n0.406657 0.777612 0.061828 S\n0.089029 0.303336 0.654725 S\n0.425894 0.273312 0.438312 S\n0.642628 0.376402 0.881013 S\n0.553204 0.787121 0.614899 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.643055026438432,
"density_atomic": 0.0297548467025558,
"volume": 1613.1825675269579,
"volume_molar": 20.239192694219884,
"formula_full": "As24 S24",
"formula_reduced": "AsS",
"formula_anonymous": "AB",
"energy": -216.00969771,
"energy_per_atom": -4.5002020356250005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.93769771,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.713000Z",
"spacegroup": 1
},
{
"id": "mp-673654",
"created_at": "2022-09-04T14:46:38.883824Z",
"structure_string": "As24 S27\n1.0\n8.603995 0.000000 0.000000\n-1.685987 9.762626 0.000000\n-2.026026 -2.416400 22.000329\nAs S\n24 27\ndirect\n0.124086 0.378066 0.037763 As\n0.988611 0.506341 0.353095 As\n0.389928 0.205679 0.685781 As\n0.926200 0.263403 0.847769 As\n0.088175 0.869072 0.169364 As\n0.394458 0.167771 0.343096 As\n0.639551 0.989831 0.628520 As\n0.401684 0.649805 0.988060 As\n0.332119 0.727278 0.565434 As\n0.688694 0.839474 0.772065 As\n0.354198 0.156869 0.032886 As\n0.913599 0.753398 0.242803 As\n0.598285 0.749551 0.386519 As\n0.273885 0.235794 0.252433 As\n0.661496 0.524405 0.419182 As\n0.952279 0.126525 0.916944 As\n0.232228 0.799124 0.714862 As\n0.551868 0.380160 0.055265 As\n0.190555 0.923314 0.870932 As\n0.577675 0.030454 0.005288 As\n0.101884 0.814097 0.609068 As\n0.381237 0.403186 0.378539 As\n0.476481 0.977817 0.716751 As\n0.018927 0.355547 0.259103 As\n0.102910 0.707245 0.862531 S\n0.155379 0.512008 0.951186 S\n0.103521 0.586089 0.575374 S\n0.160383 0.144338 0.619440 S\n0.082460 0.099952 0.185803 S\n0.185840 0.797802 0.255350 S\n0.525826 0.751706 0.848222 S\n0.491581 0.939943 0.883809 S\n0.544030 0.487741 0.966033 S\n0.332168 0.358513 0.476763 S\n0.303864 0.805598 0.469856 S\n0.499902 0.495461 0.527724 S\n0.527007 0.175985 0.603842 S\n0.341906 0.497455 0.093894 S\n0.441281 0.091238 0.127937 S\n0.745155 0.221508 0.007127 S\n0.540422 0.886248 0.468903 S\n0.495280 0.253237 0.192027 S\n0.842533 0.933044 0.301339 S\n0.845309 0.105608 0.701721 S\n0.988037 0.239083 0.655467 S\n0.153217 0.975511 0.770906 S\n0.732633 0.520278 0.318988 S\n0.852065 0.872394 0.387770 S\n0.951340 0.268799 0.343034 S\n0.000930 0.560152 0.012253 S\n0.631316 0.692032 0.694514 S\n",
"nsites": 51,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.393683365976418,
"density_atomic": 0.027597783237666963,
"volume": 1847.9745116047006,
"volume_molar": 21.82110319563875,
"formula_full": "As24 S27",
"formula_reduced": "As8S9",
"formula_anonymous": "A8B9",
"energy": -230.65515868,
"energy_per_atom": -4.522650170196078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.07415868,
"band_gap": 0.0494999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.824000Z",
"spacegroup": 1
},
{
"id": "mp-1247882",
"created_at": "2022-09-04T14:43:15.373219Z",
"structure_string": "As24 S26\n1.0\n7.102940 -0.056838 3.535798\n0.555179 9.867421 1.125970\n5.281048 -0.880973 27.362206\nAs S\n24 26\ndirect\n0.139037 0.702187 0.994397 As\n0.811035 0.406873 0.172063 As\n0.167273 0.461079 0.528468 As\n0.549182 0.299330 0.285067 As\n0.253344 0.277296 0.818843 As\n0.834068 0.745580 0.101436 As\n0.440884 0.310994 0.658353 As\n0.574941 0.595449 0.377377 As\n0.534981 0.404090 0.919415 As\n0.635022 0.836357 0.335238 As\n0.564636 0.546749 0.260457 As\n0.639784 0.846340 0.681652 As\n0.808685 0.604136 0.596417 As\n0.510106 0.909572 0.582059 As\n0.887948 0.808191 0.516682 As\n0.767989 0.986647 0.073357 As\n0.328391 0.490002 0.578057 As\n0.965515 0.423595 0.898809 As\n0.149603 0.330564 0.990010 As\n0.367362 0.281022 0.239802 As\n0.346608 0.562699 0.686084 As\n0.922974 0.042390 0.371748 As\n0.918395 0.478756 0.233755 As\n0.778947 0.996443 0.723137 As\n0.206682 0.138497 0.030074 S\n0.277195 0.500313 0.015920 S\n0.081408 -0.009153 0.411134 S\n0.146418 0.323134 0.390131 S\n0.030619 0.871735 0.712905 S\n-0.019732 0.477906 0.743644 S\n0.410783 0.048752 0.230842 S\n0.419612 0.021085 0.156907 S\n0.714206 0.270119 0.945310 S\n0.526488 0.108025 0.529608 S\n0.557458 0.070954 0.454162 S\n0.362233 0.647814 0.479022 S\n0.291083 0.168618 0.743917 S\n0.346561 0.111525 0.863528 S\n0.810822 0.646089 0.034329 S\n0.369662 0.589066 0.764191 S\n0.442197 0.939338 0.818295 S\n0.526472 0.419577 0.769830 S\n0.856606 0.713853 0.348033 S\n0.024234 0.297602 0.347352 S\n0.071254 0.690399 0.196513 S\n0.919937 0.699689 0.642979 S\n0.122327 0.356676 0.670260 S\n0.779908 0.969366 0.585291 S\n0.820791 0.825049 0.228957 S\n0.908470 0.100831 0.108485 S\n",
"nsites": 50,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.5125678499928674,
"density_atomic": 0.02874646434546028,
"volume": 1739.3443381114844,
"volume_molar": 20.949152868432783,
"formula_full": "As24 S26",
"formula_reduced": "As12S13",
"formula_anonymous": "A12B13",
"energy": -227.37290241,
"energy_per_atom": -4.5474580482,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.29490241,
"band_gap": 0.2079999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.811000Z",
"spacegroup": 1
},
{
"id": "mp-1103186",
"created_at": "2022-09-04T14:40:36.448333Z",
"structure_string": "As6 S6\n1.0\n2.743902 -6.751589 0.000000\n2.743902 6.751589 0.000000\n0.000000 0.000000 6.995875\nAs S\n6 6\ndirect\n0.938560 0.938560 0.509350 As\n0.061440 0.061440 0.009350 As\n0.685124 0.389287 0.006636 As\n0.389287 0.685124 0.006636 As\n0.314876 0.610713 0.506636 As\n0.610713 0.314876 0.506636 As\n0.637406 0.637406 0.168109 S\n0.362594 0.362594 0.668109 S\n0.975066 0.251189 0.329434 S\n0.251189 0.975066 0.329434 S\n0.024934 0.748811 0.829434 S\n0.748811 0.024934 0.829434 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 4.112284037515803,
"density_atomic": 0.04629505625485706,
"volume": 259.20694283076966,
"volume_molar": 13.008172464134732,
"formula_full": "As6 S6",
"formula_reduced": "AsS",
"formula_anonymous": "AB",
"energy": -53.33986623,
"energy_per_atom": -4.4449888525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.32186623,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0215714,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.274000Z",
"spacegroup": 36
},
{
"id": "mp-684856",
"created_at": "2022-09-04T14:40:51.965070Z",
"structure_string": "As24 S25\n1.0\n-6.875359 0.000000 0.000000\n1.998881 9.118687 0.000000\n-0.717695 -3.606710 -24.118195\nAs S\n24 25\ndirect\n0.625546 0.225941 0.139334 As\n0.496699 0.525115 0.175411 As\n0.356418 0.316775 0.267740 As\n0.262150 0.316644 0.521910 As\n0.195632 0.677303 0.484438 As\n0.055797 0.368113 0.609383 As\n0.281953 0.720201 0.286479 As\n0.962150 0.306561 0.812403 As\n0.824827 0.547006 0.824450 As\n0.492122 0.293647 0.053614 As\n0.957891 0.685431 0.685684 As\n0.082581 0.139512 0.318880 As\n0.683169 0.675659 0.963982 As\n0.173063 0.476480 0.225871 As\n0.952457 0.836276 0.212168 As\n0.837626 0.246144 0.710690 As\n0.934302 0.772032 0.310597 As\n0.789256 0.995654 0.609114 As\n0.567020 0.236638 0.560140 As\n0.655099 0.813027 0.678694 As\n0.439584 0.971710 0.964889 As\n0.448180 0.467087 0.838424 As\n0.448431 0.742475 0.815902 As\n0.396543 0.759250 0.023281 As\n0.797862 0.055703 0.082744 S\n0.876284 0.610380 0.028820 S\n0.524900 0.830059 0.470948 S\n0.531276 0.481906 0.337837 S\n0.142674 0.773375 0.818916 S\n0.284099 0.505615 0.672810 S\n0.293212 0.852322 0.213161 S\n0.320574 0.119837 0.103966 S\n0.364217 0.498312 0.090304 S\n0.901279 0.559995 0.597235 S\n0.025797 0.930950 0.541242 S\n0.040279 0.095004 0.491885 S\n0.063812 0.603469 0.407299 S\n0.489448 0.445552 0.928115 S\n0.616730 0.911093 0.885444 S\n0.679062 0.140546 0.780001 S\n0.735625 0.509702 0.731393 S\n0.913245 0.269639 0.370540 S\n0.766067 0.532399 0.282562 S\n0.918321 0.074406 0.231905 S\n0.494422 0.197731 0.644770 S\n0.439692 0.646540 0.619301 S\n0.506379 0.954981 0.545613 S\n0.122718 0.593334 0.978010 S\n0.762563 0.078771 0.002365 S\n",
"nsites": 49,
"nelements": 2,
"elements": [
"As",
"S"
],
"chemical_system": "As-S",
"density": 2.855006431181804,
"density_atomic": 0.03240586281153598,
"volume": 1512.0720680998738,
"volume_molar": 18.583491496656624,
"formula_full": "As24 S25",
"formula_reduced": "As24S25",
"formula_anonymous": "A24B25",
"energy": -222.71514611,
"energy_per_atom": -4.5452070634693875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.14014611,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.245000Z",
"spacegroup": 1
}
]
}