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=120",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=118",
"results": [
{
"id": "mp-27721",
"created_at": "2022-09-04T14:42:18.097932Z",
"structure_string": "As4 H12\n1.0\n5.934794 0.000000 0.000000\n0.000000 5.934794 0.000000\n0.000000 0.000000 5.934794\nAs H\n4 12\ndirect\n0.250000 0.750000 0.750000 As\n0.750000 0.750000 0.250000 As\n0.750000 0.250000 0.750000 As\n0.250000 0.250000 0.250000 As\n0.320388 0.500000 0.000000 H\n0.820388 0.500000 0.000000 H\n0.500000 0.000000 0.820388 H\n0.000000 0.820388 0.500000 H\n0.179612 0.500000 0.000000 H\n0.679612 0.500000 0.000000 H\n0.500000 0.000000 0.320388 H\n0.500000 0.000000 0.679612 H\n0.000000 0.679612 0.500000 H\n0.000000 0.320388 0.500000 H\n0.000000 0.179612 0.500000 H\n0.500000 0.000000 0.179612 H\n",
"nsites": 16,
"nelements": 2,
"elements": [
"As",
"H"
],
"chemical_system": "As-H",
"density": 2.4767532610347036,
"density_atomic": 0.07654256925368771,
"volume": 209.03400755951424,
"volume_molar": 7.867701357189368,
"formula_full": "As4 H12",
"formula_reduced": "AsH3",
"formula_anonymous": "AB3",
"energy": -47.71843697999999,
"energy_per_atom": -2.9824023112499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.57043698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0010793,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.270000Z",
"spacegroup": 208
},
{
"id": "mp-23218",
"created_at": "2022-09-04T14:43:40.588667Z",
"structure_string": "As2 I6\n1.0\n7.770581 -3.712400 0.000000\n7.770581 3.712400 0.000000\n5.996979 0.000000 6.180621\nAs I\n2 6\ndirect\n0.180251 0.180251 0.180251 As\n0.819749 0.819749 0.819749 As\n0.057891 0.433588 0.778052 I\n0.433588 0.778052 0.057891 I\n0.778052 0.057891 0.433588 I\n0.942109 0.566412 0.221948 I\n0.566412 0.221948 0.942109 I\n0.221948 0.942109 0.566412 I\n",
"nsites": 8,
"nelements": 2,
"elements": [
"As",
"I"
],
"chemical_system": "As-I",
"density": 4.243515720191169,
"density_atomic": 0.022434666724223208,
"volume": 356.5909892194753,
"volume_molar": 26.843014135341534,
"formula_full": "As2 I6",
"formula_reduced": "AsI3",
"formula_anonymous": "AB3",
"energy": -22.31287887,
"energy_per_atom": -2.78910985875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.03887887,
"band_gap": 2.2375000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009514,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:15.111000Z",
"spacegroup": 148
},
{
"id": "mp-540912",
"created_at": "2022-09-04T14:44:17.440336Z",
"structure_string": "As12 Ir4\n1.0\n-4.298002 4.298002 4.298002\n4.298002 -4.298002 4.298002\n4.298002 4.298002 -4.298002\nAs Ir\n12 4\ndirect\n0.854155 0.202009 0.347854 As\n0.652146 0.145845 0.797991 As\n0.506301 0.652146 0.854155 As\n0.652146 0.854155 0.506301 As\n0.493699 0.347854 0.145845 As\n0.347854 0.854155 0.202009 As\n0.202009 0.347854 0.854155 As\n0.797991 0.652146 0.145845 As\n0.347854 0.145845 0.493699 As\n0.854155 0.506301 0.652146 As\n0.145845 0.493699 0.347854 As\n0.145845 0.797991 0.652146 As\n0.000000 0.000000 0.500000 Ir\n0.000000 0.500000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n",
"nsites": 16,
"nelements": 2,
"elements": [
"As",
"Ir"
],
"chemical_system": "As-Ir",
"density": 8.721001425243674,
"density_atomic": 0.050380230666304864,
"volume": 317.58488971550236,
"volume_molar": 11.953380681973947,
"formula_full": "As12 Ir4",
"formula_reduced": "As3Ir",
"formula_anonymous": "AB3",
"energy": -98.12978712,
"energy_per_atom": -6.133111695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.12978712,
"band_gap": 0.0267999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003364,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.047000Z",
"spacegroup": 204
},
{
"id": "mp-15649",
"created_at": "2022-09-04T14:48:24.887468Z",
"structure_string": "As8 Ir4\n1.0\n6.151882 0.000000 0.000000\n0.000000 6.143482 0.000000\n0.000000 2.444382 5.750731\nAs Ir\n8 4\ndirect\n0.126899 0.845995 0.874871 As\n0.626899 0.154005 0.625129 As\n0.873101 0.154005 0.125129 As\n0.373101 0.845995 0.374871 As\n0.629653 0.661521 0.184531 As\n0.129653 0.338479 0.315469 As\n0.370347 0.338479 0.815469 As\n0.870347 0.661521 0.684531 As\n0.500041 0.727608 0.792125 Ir\n0.000041 0.272392 0.707875 Ir\n0.499959 0.272392 0.207875 Ir\n0.999959 0.727608 0.292125 Ir\n",
"nsites": 12,
"nelements": 2,
"elements": [
"As",
"Ir"
],
"chemical_system": "As-Ir",
"density": 10.453602792522602,
"density_atomic": 0.05521227037298296,
"volume": 217.34299131216247,
"volume_molar": 10.907250724010831,
"formula_full": "As8 Ir4",
"formula_reduced": "As2Ir",
"formula_anonymous": "AB2",
"energy": -78.41911738,
"energy_per_atom": -6.534926448333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.41911738,
"band_gap": 0.8155000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:37.043000Z",
"spacegroup": 14
},
{
"id": "mp-637209",
"created_at": "2022-09-04T14:46:08.181743Z",
"structure_string": "As4 N36\n1.0\n11.843188 0.000000 0.000000\n0.000000 7.063556 0.000000\n0.000000 2.194146 7.075333\nAs N\n4 36\ndirect\n0.553359 0.378346 0.286800 As\n0.446641 0.621654 0.713200 As\n0.053359 0.121654 0.713200 As\n0.946641 0.878346 0.286800 As\n0.802249 0.850494 0.172784 N\n0.183168 0.517896 0.477347 N\n0.222614 0.021905 0.974329 N\n0.521227 0.921493 0.219229 N\n0.250597 0.908452 0.113632 N\n0.982022 0.136588 0.110767 N\n0.220686 0.022092 0.499739 N\n0.517978 0.636588 0.110767 N\n0.316832 0.017896 0.477347 N\n0.617400 0.476375 0.486341 N\n0.478773 0.078507 0.780771 N\n0.697751 0.350494 0.172784 N\n0.779314 0.977908 0.500261 N\n0.117400 0.023625 0.513659 N\n0.197751 0.149506 0.827216 N\n0.749403 0.091548 0.886368 N\n0.021039 0.719520 0.828528 N\n0.882600 0.976375 0.486341 N\n0.017978 0.863412 0.889233 N\n0.277386 0.521905 0.974329 N\n0.382600 0.523625 0.513659 N\n0.777386 0.978095 0.025671 N\n0.482022 0.363412 0.889233 N\n0.302249 0.649506 0.827216 N\n0.683168 0.982104 0.522653 N\n0.478961 0.219520 0.828528 N\n0.021227 0.578507 0.780771 N\n0.279314 0.522092 0.499739 N\n0.249403 0.408452 0.113632 N\n0.722614 0.478095 0.025671 N\n0.750597 0.591548 0.886368 N\n0.521039 0.780480 0.171472 N\n0.720686 0.477908 0.500261 N\n0.816832 0.482104 0.522653 N\n0.978773 0.421493 0.219229 N\n0.978961 0.280480 0.171472 N\n",
"nsites": 40,
"nelements": 2,
"elements": [
"As",
"N"
],
"chemical_system": "As-N",
"density": 2.255418485732576,
"density_atomic": 0.06758045176446949,
"volume": 591.8871353421472,
"volume_molar": 8.911069107658953,
"formula_full": "As4 N36",
"formula_reduced": "AsN9",
"formula_anonymous": "AB9",
"energy": -305.94317642,
"energy_per_atom": -7.6485794105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.94717642,
"band_gap": 3.0684,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027339,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.456000Z",
"spacegroup": 14
},
{
"id": "mp-1105631",
"created_at": "2022-09-04T14:45:25.116494Z",
"structure_string": "As8 O12\n1.0\n9.915065 0.000000 0.000000\n0.000000 6.515354 0.000000\n-0.645087 0.000000 8.434419\nAs O\n8 12\ndirect\n0.890829 0.727344 0.828280 As\n0.109171 0.227344 0.671720 As\n0.109171 0.272656 0.171720 As\n0.890829 0.772656 0.328280 As\n0.698194 0.735616 0.112498 As\n0.301806 0.235616 0.387502 As\n0.301806 0.264384 0.887502 As\n0.698194 0.764384 0.612498 As\n0.681256 0.984943 0.750028 O\n0.318744 0.484943 0.749972 O\n0.318744 0.015057 0.249972 O\n0.681256 0.515057 0.250028 O\n0.839684 0.615829 0.010601 O\n0.160316 0.115829 0.489399 O\n0.160316 0.384171 0.989399 O\n0.839684 0.884171 0.510601 O\n0.804473 0.515194 0.359629 O\n0.195527 0.015194 0.140371 O\n0.195527 0.484806 0.640371 O\n0.804473 0.984806 0.859629 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"As",
"O"
],
"chemical_system": "As-O",
"density": 2.4117790071435943,
"density_atomic": 0.0367063533417449,
"volume": 544.8648034795293,
"volume_molar": 16.40626270861732,
"formula_full": "As8 O12",
"formula_reduced": "As2O3",
"formula_anonymous": "A2B3",
"energy": -106.25423023,
"energy_per_atom": -5.3127115115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.32223023,
"band_gap": 1.4491,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0167162,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.629000Z",
"spacegroup": 14
},
{
"id": "mp-1195383",
"created_at": "2022-09-04T14:44:18.912426Z",
"structure_string": "As48 O72\n1.0\n14.050799 0.000000 0.000000\n0.000000 11.215628 0.000000\n0.000000 1.902028 13.780376\nAs O\n48 72\ndirect\n0.246598 0.341977 0.530114 As\n0.746598 0.658023 0.969886 As\n0.753402 0.658023 0.469886 As\n0.253402 0.341977 0.030114 As\n0.229606 0.406295 0.299608 As\n0.729606 0.593705 0.200392 As\n0.770394 0.593705 0.700392 As\n0.270394 0.406295 0.799608 As\n0.394992 0.591299 0.218504 As\n0.894992 0.408701 0.281496 As\n0.605008 0.408701 0.781496 As\n0.105008 0.591299 0.718504 As\n0.415424 0.649840 0.985723 As\n0.915424 0.350160 0.514277 As\n0.584576 0.350160 0.014277 As\n0.084576 0.649840 0.485723 As\n0.079467 0.153953 0.476777 As\n0.579467 0.846047 0.023223 As\n0.920533 0.846047 0.523223 As\n0.420533 0.153953 0.976777 As\n0.060299 0.091613 0.708249 As\n0.560299 0.908387 0.791751 As\n0.939701 0.908387 0.291751 As\n0.439701 0.091613 0.208249 As\n0.230307 0.907350 0.779376 As\n0.730307 0.092650 0.720624 As\n0.769693 0.092650 0.220624 As\n0.269693 0.907350 0.279376 As\n0.898773 0.904614 0.797206 As\n0.398773 0.095386 0.702794 As\n0.101227 0.095386 0.202794 As\n0.601227 0.904614 0.297206 As\n0.415555 0.154575 0.472743 As\n0.915555 0.845425 0.027257 As\n0.584445 0.845425 0.527257 As\n0.084445 0.154575 0.972743 As\n0.585145 0.348581 0.518801 As\n0.085145 0.651419 0.981199 As\n0.414855 0.651419 0.481199 As\n0.914855 0.348581 0.018801 As\n0.251815 0.849580 0.012886 As\n0.751815 0.150420 0.487114 As\n0.748185 0.150420 0.987114 As\n0.248185 0.849580 0.512886 As\n0.065952 0.594605 0.212885 As\n0.565952 0.405395 0.287115 As\n0.934048 0.405395 0.787115 As\n0.434048 0.594605 0.712885 As\n0.133646 0.264016 0.548458 O\n0.633646 0.735984 0.951542 O\n0.866354 0.735984 0.451542 O\n0.366354 0.264016 0.048458 O\n0.221005 0.448765 0.422777 O\n0.721005 0.551235 0.077223 O\n0.778995 0.551235 0.577223 O\n0.278995 0.448765 0.922777 O\n0.301735 0.231620 0.459806 O\n0.801735 0.768380 0.040194 O\n0.698265 0.768380 0.540194 O\n0.198265 0.231620 0.959806 O\n0.354114 0.443066 0.275822 O\n0.854114 0.556934 0.224178 O\n0.645886 0.556934 0.724178 O\n0.145886 0.443066 0.775822 O\n0.188918 0.553238 0.240545 O\n0.688918 0.446762 0.259455 O\n0.811082 0.446762 0.759455 O\n0.311082 0.553238 0.740545 O\n0.370308 0.559925 0.094668 O\n0.870308 0.440075 0.405332 O\n0.629692 0.440075 0.905332 O\n0.129692 0.559925 0.594668 O\n0.972275 0.240011 0.445001 O\n0.472275 0.759989 0.054999 O\n0.027725 0.759989 0.554999 O\n0.527725 0.240011 0.945001 O\n0.312818 0.741198 0.945580 O\n0.812818 0.258802 0.554420 O\n0.687182 0.258802 0.054420 O\n0.187182 0.741198 0.445580 O\n0.041402 0.055407 0.584650 O\n0.541402 0.944593 0.915350 O\n0.958598 0.944593 0.415350 O\n0.458598 0.055407 0.084650 O\n0.021506 0.942547 0.766162 O\n0.521506 0.057453 0.733838 O\n0.978494 0.057453 0.233838 O\n0.478494 0.942547 0.266162 O\n0.185853 0.052954 0.721292 O\n0.685853 0.947046 0.778708 O\n0.814147 0.947046 0.278708 O\n0.314147 0.052954 0.221292 O\n0.854511 0.048161 0.735617 O\n0.354511 0.951839 0.764383 O\n0.145489 0.951839 0.264383 O\n0.645489 0.048161 0.235617 O\n0.211357 0.942228 0.903258 O\n0.711357 0.057772 0.596742 O\n0.788643 0.057772 0.096742 O\n0.288643 0.942228 0.403258 O\n0.394975 0.047408 0.580957 O\n0.894975 0.952592 0.919043 O\n0.605025 0.952592 0.419043 O\n0.105025 0.047408 0.080957 O\n0.475348 0.264155 0.540087 O\n0.975348 0.735845 0.959913 O\n0.524652 0.735845 0.459913 O\n0.024652 0.264155 0.040087 O\n0.147779 0.758727 0.048097 O\n0.647779 0.241273 0.451903 O\n0.852221 0.241273 0.951903 O\n0.352221 0.758727 0.548097 O\n0.057248 0.549579 0.090506 O\n0.557248 0.450421 0.409494 O\n0.942752 0.450421 0.909494 O\n0.442752 0.549579 0.590506 O\n0.520087 0.548236 0.226053 O\n0.020087 0.451764 0.273947 O\n0.479913 0.451764 0.773947 O\n0.979913 0.548236 0.726053 O\n",
"nsites": 120,
"nelements": 2,
"elements": [
"As",
"O"
],
"chemical_system": "As-O",
"density": 3.630712253324062,
"density_atomic": 0.05525805078242027,
"volume": 2171.6292612727602,
"volume_molar": 10.898214241599481,
"formula_full": "As48 O72",
"formula_reduced": "As2O3",
"formula_anonymous": "A2B3",
"energy": -774.6455211800001,
"energy_per_atom": -6.455379343166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -725.18152118,
"band_gap": 3.4555,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.524000Z",
"spacegroup": 14
},
{
"id": "mp-1215144",
"created_at": "2022-09-04T14:44:59.237077Z",
"structure_string": "As8 O24\n1.0\n-19.203354 -19.203354 -0.000000\n-19.203354 -0.000000 -19.203354\n0.000000 -19.203354 -19.203354\nAs O\n8 24\ndirect\n0.772589 0.772589 0.772589 As\n0.682233 0.772589 0.772589 As\n0.772589 0.682233 0.772589 As\n0.067767 0.977411 0.977411 As\n0.977411 0.977411 0.977411 As\n0.772589 0.772589 0.682233 As\n0.977411 0.067767 0.977411 As\n0.977411 0.977411 0.067767 As\n0.702384 0.702384 0.047586 O\n0.547646 0.047586 0.702384 O\n0.047586 0.547646 0.702384 O\n0.702384 0.047586 0.702384 O\n0.202354 0.047616 0.702414 O\n0.047616 0.047616 0.702414 O\n0.702384 0.702384 0.547646 O\n0.047586 0.702384 0.547646 O\n0.047616 0.702414 0.047616 O\n0.202354 0.702414 0.047616 O\n0.547646 0.702384 0.047586 O\n0.047616 0.202354 0.047616 O\n0.702414 0.202354 0.047616 O\n0.702384 0.547646 0.702384 O\n0.702414 0.047616 0.202354 O\n0.047616 0.047616 0.202354 O\n0.047586 0.702384 0.702384 O\n0.702384 0.047586 0.547646 O\n0.547646 0.702384 0.702384 O\n0.702384 0.547646 0.047586 O\n0.047616 0.702414 0.202354 O\n0.702414 0.047616 0.047616 O\n0.047616 0.202354 0.702414 O\n0.202354 0.047616 0.047616 O\n",
"nsites": 32,
"nelements": 2,
"elements": [
"As",
"O"
],
"chemical_system": "As-O",
"density": 0.11529213193685449,
"density_atomic": 0.002259377080939495,
"volume": 14163.195807356666,
"volume_molar": 266.539871135449,
"formula_full": "As8 O24",
"formula_reduced": "AsO3",
"formula_anonymous": "AB3",
"energy": -98.34876298,
"energy_per_atom": -3.073398843125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.86076298,
"band_gap": 0.1016000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 47.1151489,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.599000Z",
"spacegroup": 227
},
{
"id": "mp-1182590",
"created_at": "2022-09-04T14:40:13.774522Z",
"structure_string": "As8 O36\n1.0\n13.957896 0.000000 0.000000\n0.000000 7.394825 0.000000\n0.000000 3.384953 7.998936\nAs O\n8 36\ndirect\n0.621253 0.258338 0.946976 As\n0.121253 0.741662 0.553024 As\n0.378747 0.741662 0.053024 As\n0.878747 0.258338 0.446976 As\n0.627309 0.928010 0.557370 As\n0.127309 0.071990 0.942630 As\n0.372691 0.071990 0.442630 As\n0.872691 0.928010 0.057370 As\n0.495133 0.748054 0.020392 O\n0.995133 0.251946 0.479608 O\n0.504867 0.251946 0.979608 O\n0.004867 0.748054 0.520392 O\n0.700661 0.436499 0.899554 O\n0.200661 0.563501 0.600446 O\n0.299339 0.563501 0.100446 O\n0.799339 0.436499 0.399554 O\n0.669033 0.007739 0.114577 O\n0.169033 0.992261 0.385423 O\n0.330967 0.992261 0.885423 O\n0.830967 0.007739 0.614577 O\n0.637019 0.178473 0.743052 O\n0.137019 0.821527 0.756948 O\n0.362981 0.821527 0.256948 O\n0.862981 0.178473 0.243052 O\n0.627771 0.988688 0.776389 O\n0.127771 0.011312 0.723611 O\n0.372229 0.011312 0.223611 O\n0.872229 0.988688 0.276389 O\n0.596419 0.138478 0.407216 O\n0.096419 0.861522 0.092784 O\n0.403581 0.861522 0.592784 O\n0.903581 0.138478 0.907216 O\n0.603398 0.578624 0.511470 O\n0.103398 0.421376 0.988530 O\n0.396602 0.421376 0.488530 O\n0.896602 0.578624 0.011470 O\n0.727248 0.893766 0.062827 O\n0.227248 0.106234 0.437173 O\n0.272752 0.106234 0.937173 O\n0.772752 0.893766 0.562827 O\n0.607620 0.576297 0.371387 O\n0.107620 0.423703 0.128613 O\n0.392380 0.423703 0.628613 O\n0.892380 0.576297 0.871387 O\n",
"nsites": 44,
"nelements": 2,
"elements": [
"As",
"O"
],
"chemical_system": "As-O",
"density": 2.3639412100307435,
"density_atomic": 0.05329329784016374,
"volume": 825.6197642706213,
"volume_molar": 11.299996442444773,
"formula_full": "As8 O36",
"formula_reduced": "As2O9",
"formula_anonymous": "A2B9",
"energy": -227.96317369,
"energy_per_atom": -5.180981220227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.16717369,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9951214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.364000Z",
"spacegroup": 14
},
{
"id": "mp-1182387",
"created_at": "2022-09-04T14:47:04.953947Z",
"structure_string": "As12 O24\n1.0\n4.530507 0.000000 0.000000\n0.000000 11.419782 0.000000\n0.000000 5.588407 11.097086\nAs O\n12 24\ndirect\n0.246876 0.318264 0.042680 As\n0.746876 0.181736 0.957320 As\n0.753124 0.681736 0.957320 As\n0.253124 0.818264 0.042680 As\n0.555973 0.808223 0.552403 As\n0.055973 0.691777 0.447597 As\n0.444027 0.191777 0.447597 As\n0.944027 0.308223 0.552403 As\n0.396978 0.513541 0.760045 As\n0.896978 0.986459 0.239955 As\n0.603022 0.486459 0.239955 As\n0.103022 0.013541 0.760045 As\n0.125183 0.232541 0.956611 O\n0.625183 0.267459 0.043389 O\n0.874817 0.767459 0.043389 O\n0.374817 0.732541 0.956611 O\n0.274145 0.483855 0.903892 O\n0.774145 0.016145 0.096108 O\n0.725855 0.516145 0.096108 O\n0.225855 0.983855 0.903892 O\n0.526601 0.674277 0.712187 O\n0.026601 0.825723 0.287813 O\n0.473399 0.325723 0.287813 O\n0.973399 0.174277 0.712187 O\n0.176037 0.803184 0.509125 O\n0.676037 0.696816 0.490875 O\n0.823963 0.196816 0.490875 O\n0.323963 0.303184 0.509125 O\n0.676771 0.408055 0.765424 O\n0.176771 0.091945 0.234576 O\n0.323229 0.591945 0.234576 O\n0.823229 0.908055 0.765424 O\n0.115503 0.504179 0.670474 O\n0.615503 0.995821 0.329526 O\n0.884497 0.495821 0.329526 O\n0.384497 0.004179 0.670474 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"As",
"O"
],
"chemical_system": "As-O",
"density": 3.71088373186617,
"density_atomic": 0.06270308804965652,
"volume": 574.1344026228898,
"volume_molar": 9.60421718820432,
"formula_full": "As12 O24",
"formula_reduced": "AsO2",
"formula_anonymous": "AB2",
"energy": -226.13035791,
"energy_per_atom": -6.281398830833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.64235791,
"band_gap": 0.0759999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9980066,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.234000Z",
"spacegroup": 14
},
{
"id": "mp-1194715",
"created_at": "2022-09-04T14:47:54.572475Z",
"structure_string": "As16 O24\n1.0\n4.683541 0.000000 0.000000\n0.000000 11.321039 0.000000\n0.000000 2.050974 13.697656\nAs O\n16 24\ndirect\n0.258619 0.595566 0.771802 As\n0.758619 0.404434 0.728198 As\n0.741381 0.404434 0.228198 As\n0.241381 0.595566 0.271802 As\n0.315691 0.660070 0.538737 As\n0.815691 0.339930 0.961263 As\n0.684309 0.339930 0.461263 As\n0.184309 0.660070 0.038737 As\n0.808894 0.908682 0.223064 As\n0.308894 0.091318 0.276936 As\n0.191106 0.091318 0.776936 As\n0.691106 0.908682 0.723064 As\n0.815923 0.842408 0.455619 As\n0.315923 0.157592 0.044381 As\n0.184077 0.157592 0.544381 As\n0.684077 0.842408 0.955619 As\n0.086651 0.488565 0.701836 O\n0.586651 0.511435 0.798164 O\n0.913349 0.511435 0.298164 O\n0.413349 0.488565 0.201836 O\n0.354290 0.698233 0.662983 O\n0.854290 0.301767 0.837017 O\n0.645710 0.301767 0.337017 O\n0.145710 0.698233 0.162983 O\n0.440612 0.806411 0.479620 O\n0.940612 0.193589 0.020380 O\n0.559388 0.193589 0.520380 O\n0.059388 0.806411 0.979620 O\n0.668919 0.030241 0.285263 O\n0.168919 0.969759 0.214737 O\n0.331081 0.969759 0.714737 O\n0.831081 0.030241 0.785263 O\n0.838521 0.798906 0.332687 O\n0.338521 0.201094 0.167313 O\n0.161479 0.201094 0.667313 O\n0.661479 0.798906 0.832687 O\n0.940426 0.698092 0.517809 O\n0.440426 0.301908 0.982191 O\n0.059574 0.301908 0.482191 O\n0.559574 0.698092 0.017809 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"As",
"O"
],
"chemical_system": "As-O",
"density": 3.6186734404934224,
"density_atomic": 0.05507482465918604,
"volume": 726.2846545137083,
"volume_molar": 10.934471053273802,
"formula_full": "As16 O24",
"formula_reduced": "As2O3",
"formula_anonymous": "A2B3",
"energy": -258.31458746,
"energy_per_atom": -6.4578646865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.82658746,
"band_gap": 3.6206,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.4e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.575000Z",
"spacegroup": 14
},
{
"id": "mp-2184",
"created_at": "2022-09-04T14:41:35.798016Z",
"structure_string": "As8 O12\n1.0\n0.000000 5.842018 5.842018\n5.842018 0.000000 5.842018\n5.842018 5.842018 0.000000\nAs O\n8 12\ndirect\n0.348929 0.348929 0.348929 As\n0.296788 0.901071 0.901071 As\n0.901071 0.901071 0.296788 As\n0.901071 0.296788 0.901071 As\n0.348929 0.348929 0.953212 As\n0.348929 0.953212 0.348929 As\n0.953212 0.348929 0.348929 As\n0.901071 0.901071 0.901071 As\n0.419507 0.080493 0.419507 O\n0.169507 0.830493 0.169507 O\n0.419507 0.419507 0.080493 O\n0.080493 0.419507 0.419507 O\n0.419507 0.080493 0.080493 O\n0.080493 0.080493 0.419507 O\n0.830493 0.830493 0.169507 O\n0.169507 0.169507 0.830493 O\n0.080493 0.419507 0.080493 O\n0.830493 0.169507 0.169507 O\n0.169507 0.830493 0.830493 O\n0.830493 0.169507 0.830493 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"As",
"O"
],
"chemical_system": "As-O",
"density": 3.295395903187349,
"density_atomic": 0.050154664281034385,
"volume": 398.76650131546893,
"volume_molar": 12.007140006472397,
"formula_full": "As8 O12",
"formula_reduced": "As2O3",
"formula_anonymous": "A2B3",
"energy": -129.04254958,
"energy_per_atom": -6.4521274790000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.79854958,
"band_gap": 4.0234000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.980000Z",
"spacegroup": 227
}
]
}