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=100",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=98",
"results": [
{
"id": "mp-1487",
"created_at": "2022-09-04T14:42:02.145042Z",
"structure_string": "Al1 Ni1\n1.0\n2.887902 0.000000 0.000000\n0.000000 2.887902 0.000000\n0.000000 0.000000 2.887902\nAl Ni\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Al",
"Ni"
],
"chemical_system": "Al-Ni",
"density": 5.906844592010392,
"density_atomic": 0.0830391014550998,
"volume": 24.085039035272114,
"volume_molar": 7.252174764025164,
"formula_full": "Al1 Ni1",
"formula_reduced": "AlNi",
"formula_anonymous": "AB",
"energy": -10.84332823,
"energy_per_atom": -5.421664115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.84332823,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010254,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.865000Z",
"spacegroup": 221
},
{
"id": "mp-672232",
"created_at": "2022-09-04T14:41:36.541033Z",
"structure_string": "Al1 Ni3\n1.0\n0.000000 2.828784 2.828784\n2.828784 0.000000 2.828784\n2.828784 2.828784 0.000000\nAl Ni\n1 3\ndirect\n0.500000 0.500000 0.500000 Al\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Ni\n0.750000 0.750000 0.750000 Ni\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Al",
"Ni"
],
"chemical_system": "Al-Ni",
"density": 7.4481401716448685,
"density_atomic": 0.08835489903435007,
"volume": 45.2719661695828,
"volume_molar": 6.81585381887964,
"formula_full": "Al1 Ni3",
"formula_reduced": "AlNi3",
"formula_anonymous": "AB3",
"energy": -22.63473106,
"energy_per_atom": -5.658682765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.63473106,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.67e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.950000Z",
"spacegroup": 225
},
{
"id": "mp-1228868",
"created_at": "2022-09-04T14:44:19.812957Z",
"structure_string": "Al1 Ni1\n1.0\n-1.938694 -1.381114 1.381114\n-1.938694 1.381114 -1.381114\n0.000000 -2.191628 -2.191628\nAl Ni\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Al",
"Ni"
],
"chemical_system": "Al-Ni",
"density": 6.060902167304869,
"density_atomic": 0.085204860588514,
"volume": 23.472839297968516,
"volume_molar": 7.0678371144613,
"formula_full": "Al1 Ni1",
"formula_reduced": "AlNi",
"formula_anonymous": "AB",
"energy": -10.78983241,
"energy_per_atom": -5.394916205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.78983241,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.652000Z",
"spacegroup": 123
},
{
"id": "mp-16515",
"created_at": "2022-09-04T14:43:54.971602Z",
"structure_string": "Al32 Ni24\n1.0\n-5.700037 5.700037 5.700037\n5.700037 -5.700037 5.700037\n5.700037 5.700037 -5.700037\nAl Ni\n32 24\ndirect\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.258921 0.750000 0.008921 Al\n0.250000 0.258921 0.008921 Al\n0.750000 0.241079 0.491079 Al\n0.258921 0.008921 0.250000 Al\n0.241079 0.491079 0.750000 Al\n0.008921 0.250000 0.258921 Al\n0.008921 0.258921 0.750000 Al\n0.250000 0.491079 0.241079 Al\n0.491079 0.241079 0.250000 Al\n0.750000 0.008921 0.258921 Al\n0.241079 0.250000 0.491079 Al\n0.491079 0.750000 0.241079 Al\n0.741079 0.250000 0.991079 Al\n0.750000 0.741079 0.991079 Al\n0.250000 0.758921 0.508921 Al\n0.741079 0.991079 0.750000 Al\n0.758921 0.508921 0.250000 Al\n0.991079 0.750000 0.741079 Al\n0.991079 0.741079 0.250000 Al\n0.750000 0.508921 0.758921 Al\n0.508921 0.758921 0.750000 Al\n0.250000 0.991079 0.741079 Al\n0.758921 0.750000 0.508921 Al\n0.508921 0.250000 0.758921 Al\n0.006307 0.012615 0.756307 Ni\n0.250000 0.006307 0.493693 Ni\n0.012615 0.756307 0.006307 Ni\n0.743693 0.756307 0.250000 Ni\n0.756307 0.006307 0.012615 Ni\n0.493693 0.250000 0.006307 Ni\n0.756307 0.250000 0.743693 Ni\n0.493693 0.743693 0.487385 Ni\n0.250000 0.743693 0.756307 Ni\n0.487385 0.493693 0.743693 Ni\n0.006307 0.493693 0.250000 Ni\n0.743693 0.487385 0.493693 Ni\n0.993693 0.987385 0.243693 Ni\n0.750000 0.993693 0.506307 Ni\n0.987385 0.243693 0.993693 Ni\n0.256307 0.243693 0.750000 Ni\n0.243693 0.993693 0.987385 Ni\n0.506307 0.750000 0.993693 Ni\n0.243693 0.750000 0.256307 Ni\n0.506307 0.256307 0.512615 Ni\n0.750000 0.256307 0.243693 Ni\n0.512615 0.506307 0.256307 Ni\n0.993693 0.506307 0.750000 Ni\n0.256307 0.512615 0.506307 Ni\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Al",
"Ni"
],
"chemical_system": "Al-Ni",
"density": 5.093005274525335,
"density_atomic": 0.07559533768533606,
"volume": 740.7864256536399,
"volume_molar": 7.966285943541955,
"formula_full": "Al32 Ni24",
"formula_reduced": "Al4Ni3",
"formula_anonymous": "A3B4",
"energy": -293.77384127,
"energy_per_atom": -5.2459614512499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -293.77384127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020729,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.851000Z",
"spacegroup": 230
},
{
"id": "mp-1229048",
"created_at": "2022-09-04T14:48:21.933085Z",
"structure_string": "Al4 Ni6\n1.0\n2.805653 0.000000 0.000000\n0.000000 2.805653 0.000000\n0.000000 0.000000 14.961883\nAl Ni\n4 6\ndirect\n0.500000 0.500000 0.195658 Al\n0.500000 0.500000 0.399931 Al\n0.500000 0.500000 0.600069 Al\n0.500000 0.500000 0.804342 Al\n0.000000 0.000000 0.899512 Ni\n0.000000 0.000000 0.100488 Ni\n0.000000 0.000000 0.299455 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.700545 Ni\n0.500000 0.500000 0.000000 Ni\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Al",
"Ni"
],
"chemical_system": "Al-Ni",
"density": 6.4868591904186275,
"density_atomic": 0.0849074565968246,
"volume": 117.77528618580696,
"volume_molar": 7.092593514602131,
"formula_full": "Al4 Ni6",
"formula_reduced": "Al2Ni3",
"formula_anonymous": "A2B3",
"energy": -55.08037524000001,
"energy_per_atom": -5.508037524000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.08037524000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0791196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:02.075000Z",
"spacegroup": 123
},
{
"id": "mp-1182915",
"created_at": "2022-09-04T14:40:25.173370Z",
"structure_string": "Al8 O24\n1.0\n5.656224 0.000000 0.000000\n0.000000 8.576186 0.000000\n0.000000 7.421843 9.695697\nAl O\n8 24\ndirect\n0.037722 0.824022 0.674330 Al\n0.462278 0.824022 0.174330 Al\n0.962278 0.175978 0.325670 Al\n0.537722 0.175978 0.825670 Al\n0.446046 0.652512 0.847998 Al\n0.053954 0.652512 0.347998 Al\n0.553954 0.347488 0.152002 Al\n0.946046 0.347488 0.652002 Al\n0.291761 0.678938 0.706529 O\n0.208239 0.678938 0.206529 O\n0.708239 0.321062 0.293471 O\n0.791761 0.321062 0.793471 O\n0.805315 0.189551 0.193096 O\n0.694685 0.189551 0.693096 O\n0.194685 0.810449 0.806904 O\n0.305315 0.810449 0.306904 O\n0.411640 0.392731 0.998545 O\n0.088360 0.392731 0.498545 O\n0.588360 0.607269 0.001455 O\n0.911640 0.607269 0.501455 O\n0.937312 0.924705 0.494118 O\n0.562688 0.924705 0.994118 O\n0.062688 0.075295 0.505882 O\n0.437312 0.075295 0.005882 O\n0.774135 0.649116 0.774174 O\n0.725865 0.649116 0.274174 O\n0.225865 0.350884 0.225826 O\n0.274135 0.350884 0.725826 O\n0.293716 0.157364 0.278205 O\n0.206284 0.157364 0.778205 O\n0.706284 0.842636 0.721795 O\n0.793716 0.842636 0.221795 O\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.117791397803881,
"density_atomic": 0.0680377826886663,
"volume": 470.32690860060234,
"volume_molar": 8.851171396276506,
"formula_full": "Al8 O24",
"formula_reduced": "AlO3",
"formula_anonymous": "AB3",
"energy": -189.66756473,
"energy_per_atom": -5.9271113978125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.80356473,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.3973639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.948000Z",
"spacegroup": 14
},
{
"id": "mp-1244874",
"created_at": "2022-09-04T14:39:10.188015Z",
"structure_string": "Al40 O60\n1.0\n10.160777 -0.213908 -0.415544\n-0.220868 10.346568 -0.266681\n-0.450143 -0.251745 10.536493\nAl O\n40 60\ndirect\n0.397691 0.555422 0.355223 Al\n0.391708 0.018130 0.558085 Al\n0.819816 0.767483 0.603279 Al\n0.018315 0.652530 0.906485 Al\n0.528800 0.726434 0.917822 Al\n0.898689 0.190471 0.713796 Al\n0.347158 0.317820 0.551757 Al\n0.094959 0.932507 0.982795 Al\n0.286420 0.769187 0.018057 Al\n0.959866 0.498321 0.668183 Al\n0.880993 0.692878 0.308473 Al\n0.684803 0.254881 0.112562 Al\n0.777472 0.954827 0.175139 Al\n0.493688 0.766530 0.601477 Al\n0.211691 0.838540 0.714142 Al\n0.961439 0.170355 0.007942 Al\n0.788101 0.389883 0.887118 Al\n0.907676 0.190298 0.299623 Al\n0.531733 0.971824 0.363706 Al\n0.382311 0.272138 0.019537 Al\n0.439411 0.257357 0.309943 Al\n0.822585 0.929000 0.873956 Al\n0.604423 0.711284 0.222515 Al\n0.193033 0.907400 0.295262 Al\n0.234650 0.583882 0.545282 Al\n0.119823 0.163165 0.516215 Al\n0.661442 0.017211 0.672830 Al\n0.454007 0.521626 0.076947 Al\n0.744357 0.454158 0.364431 Al\n0.770559 0.648932 0.012182 Al\n0.129123 0.463971 0.054015 Al\n0.683663 0.639383 0.750300 Al\n0.267862 0.541739 0.788838 Al\n0.179787 0.258875 0.229903 Al\n0.155031 0.222701 0.841381 Al\n0.059628 0.455422 0.370563 Al\n0.488376 0.230916 0.781514 Al\n0.017526 0.886892 0.461424 Al\n0.548418 0.011609 0.971032 Al\n0.678493 0.309019 0.622911 Al\n0.612825 0.879370 0.252125 O\n0.461419 0.146824 0.932972 O\n0.801922 0.909871 0.693786 O\n0.509863 0.690766 0.754047 O\n0.069634 0.319148 0.954369 O\n0.067212 0.194547 0.677771 O\n0.285859 0.155736 0.581791 O\n0.657886 0.287617 0.799109 O\n0.888097 0.991133 0.045751 O\n0.432024 0.638708 0.214677 O\n0.507631 0.096749 0.675842 O\n0.107776 0.023834 0.407425 O\n0.757595 0.152353 0.608243 O\n0.760594 0.418020 0.526504 O\n0.563949 0.921607 0.528401 O\n0.599850 0.634643 0.061836 O\n0.809998 0.762574 0.161790 O\n0.817914 0.285900 0.018357 O\n0.687259 0.526197 0.869192 O\n0.331573 0.206383 0.165904 O\n0.907156 0.549053 0.987950 O\n0.212419 0.848212 0.883231 O\n0.151946 0.640484 0.033994 O\n0.544087 0.360217 0.077485 O\n0.357815 0.882473 0.645484 O\n0.236372 0.674817 0.690282 O\n0.658937 0.695101 0.591480 O\n0.100539 0.407452 0.205973 O\n0.285463 0.447356 0.639672 O\n0.375617 0.617298 0.934593 O\n0.654763 0.078528 0.106274 O\n0.304436 0.425216 0.062711 O\n0.054996 0.522017 0.537928 O\n0.881980 0.363950 0.744742 O\n0.715360 0.765712 0.900397 O\n0.227105 0.525314 0.383204 O\n0.766998 0.299063 0.268863 O\n0.398534 0.658267 0.494366 O\n0.202708 0.889792 0.125440 O\n0.695938 0.612277 0.320334 O\n0.068032 0.786602 0.330331 O\n0.028032 0.170317 0.179242 O\n0.969554 0.816641 0.906732 O\n0.506875 0.331476 0.617315 O\n0.024978 0.275654 0.417709 O\n0.352501 0.944748 0.380395 O\n0.847464 0.033255 0.316775 O\n0.500642 0.419567 0.343089 O\n0.090783 0.529948 0.807317 O\n0.073401 0.885226 0.620726 O\n0.870285 0.639426 0.711503 O\n0.896665 0.103040 0.848538 O\n0.910107 0.526671 0.321574 O\n0.459591 0.858936 0.999400 O\n0.319860 0.300429 0.841429 O\n0.133027 0.092729 0.946425 O\n0.866893 0.792415 0.451725 O\n0.535734 0.139396 0.371488 O\n0.283545 0.277035 0.385300 O\n0.651711 0.988516 0.847325 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0657544703640984,
"density_atomic": 0.09053635590645613,
"volume": 1104.5286614288063,
"volume_molar": 6.6516270725786555,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -765.4094185,
"energy_per_atom": -7.654094185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -724.1894185,
"band_gap": 3.626,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.725000Z",
"spacegroup": 1
},
{
"id": "mp-1244992",
"created_at": "2022-09-04T14:39:11.838695Z",
"structure_string": "Al40 O60\n1.0\n10.393156 0.009407 -0.393925\n0.014591 9.709031 -0.138043\n-0.400703 -0.137108 10.749476\nAl O\n40 60\ndirect\n0.595440 0.298691 0.817078 Al\n0.013877 0.016400 0.486520 Al\n0.315396 0.951405 0.020025 Al\n0.152159 0.766492 0.390427 Al\n0.817364 0.795534 0.170272 Al\n0.515857 0.536537 0.207548 Al\n0.061467 0.259747 0.656481 Al\n0.361392 0.298047 0.694363 Al\n0.174020 0.167868 0.901807 Al\n0.622627 0.590319 0.450842 Al\n0.420994 0.760657 0.558250 Al\n0.089554 0.471792 0.961749 Al\n0.568926 0.819067 0.935406 Al\n0.756189 0.779685 0.687450 Al\n0.632009 0.296456 0.427077 Al\n0.552335 0.558762 0.739245 Al\n0.851497 0.361323 0.849344 Al\n0.886501 0.718083 0.474665 Al\n0.233125 0.027776 0.277634 Al\n0.480587 0.841579 0.257189 Al\n0.944569 0.179454 0.023852 Al\n0.264688 0.697443 0.798017 Al\n0.389636 0.605439 0.989041 Al\n0.229798 0.581411 0.201829 Al\n0.022529 0.951844 0.782195 Al\n0.427775 0.265960 0.029814 Al\n0.018553 0.628073 0.740660 Al\n0.723031 0.288937 0.146401 Al\n0.712272 0.549014 0.018725 Al\n0.700604 0.938497 0.459566 Al\n0.792908 0.117648 0.690975 Al\n0.357231 0.341349 0.399980 Al\n0.441772 0.052190 0.495318 Al\n0.381059 0.981546 0.762204 Al\n0.889589 0.344912 0.421011 Al\n0.960832 0.579574 0.220525 Al\n0.115776 0.327552 0.249999 Al\n0.169728 0.517388 0.527905 Al\n0.914976 0.087142 0.250224 Al\n0.633411 0.020268 0.132682 Al\n0.857834 0.636089 0.081000 O\n0.104226 0.690992 0.242950 O\n0.243857 0.006768 0.852577 O\n0.033833 0.181072 0.172882 O\n0.686935 0.461702 0.860787 O\n0.710777 0.114158 0.539118 O\n0.373626 0.667091 0.172506 O\n0.243268 0.209565 0.318242 O\n0.410818 0.439542 0.084658 O\n0.054184 0.065213 0.644408 O\n0.379774 0.110146 0.640549 O\n0.845493 0.676600 0.309593 O\n0.966537 0.417830 0.296415 O\n0.571969 0.196584 0.103342 O\n0.643227 0.951053 0.297239 O\n0.202242 0.272184 0.759658 O\n0.958073 0.514536 0.850976 O\n0.359487 0.787672 0.937273 O\n0.381206 0.956520 0.352368 O\n0.728894 0.194848 0.823225 O\n0.214014 0.935135 0.139455 O\n0.052520 0.662606 0.477345 O\n0.567489 0.684980 0.311977 O\n0.903716 0.267432 0.710167 O\n0.664629 0.461535 0.151232 O\n0.298692 0.383778 0.551171 O\n0.087481 0.786565 0.797550 O\n0.055652 0.295269 0.941960 O\n0.740363 0.442797 0.482749 O\n0.168955 0.575129 0.688489 O\n0.533369 0.905724 0.540178 O\n0.141022 0.949516 0.402913 O\n0.714370 0.751337 0.512516 O\n0.295368 0.693727 0.455786 O\n0.703573 0.871263 0.055291 O\n0.840919 0.941184 0.728904 O\n0.443911 0.268891 0.866298 O\n0.835907 0.335412 0.019157 O\n0.339149 0.817495 0.688107 O\n0.566611 0.650727 0.016721 O\n0.511293 0.438000 0.356766 O\n0.530288 0.371659 0.679021 O\n0.215136 0.582871 0.942487 O\n0.798380 0.117081 0.120901 O\n0.522328 0.973142 0.859681 O\n0.956018 0.161539 0.405362 O\n0.234686 0.460036 0.328519 O\n0.483100 0.210450 0.436288 O\n0.474577 0.934982 0.112600 O\n0.645691 0.723678 0.792577 O\n0.035604 0.381817 0.535212 O\n0.929702 0.914616 0.224537 O\n0.747285 0.261199 0.314628 O\n0.409774 0.572329 0.817040 O\n0.524213 0.615714 0.580460 O\n0.291242 0.164863 0.034882 O\n0.882719 0.667434 0.646060 O\n0.011416 0.059043 0.914705 O\n0.104311 0.467194 0.126810 O\n0.882404 0.905734 0.476159 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.1267755729837896,
"density_atomic": 0.09233840115110503,
"volume": 1082.9730507934323,
"volume_molar": 6.521816151164679,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -768.69888787,
"energy_per_atom": -7.6869888787,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -727.47888787,
"band_gap": 2.9973,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0057685,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.590000Z",
"spacegroup": 1
},
{
"id": "mp-1247914",
"created_at": "2022-09-04T14:39:16.594126Z",
"structure_string": "Al12 O18\n1.0\n3.089485 0.000000 0.000000\n0.000000 7.375550 0.015676\n0.000000 0.040858 15.215919\nAl O\n12 18\ndirect\n0.000000 0.003758 0.993334 Al\n0.000000 0.998198 0.502962 Al\n0.500000 0.236604 0.091457 Al\n0.500000 0.149438 0.639080 Al\n0.500000 0.174408 0.330137 Al\n0.500000 0.205180 0.824715 Al\n0.500000 0.813277 0.178726 Al\n0.500000 0.766697 0.673408 Al\n0.500000 0.823868 0.864009 Al\n0.500000 0.791399 0.370012 Al\n0.000000 0.488283 0.241778 Al\n0.000000 0.485696 0.751152 Al\n0.000000 0.241587 0.037069 O\n0.000000 0.697568 0.163140 O\n0.000000 0.187752 0.586283 O\n0.500000 0.955906 0.275202 O\n0.500000 0.985645 0.753519 O\n0.500000 0.079205 0.437936 O\n0.500000 0.057409 0.920928 O\n0.500000 0.369759 0.183548 O\n0.500000 0.975352 0.082791 O\n0.500000 0.338794 0.714695 O\n0.500000 0.603828 0.296415 O\n0.500000 0.636612 0.789744 O\n0.500000 0.917502 0.581187 O\n0.000000 0.288567 0.318486 O\n0.000000 0.792260 0.428779 O\n0.000000 0.319018 0.843775 O\n0.000000 0.649466 0.658381 O\n0.000000 0.793665 0.924251 O\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.9299445629785867,
"density_atomic": 0.08652568439654319,
"volume": 346.7178585090572,
"volume_molar": 6.95994582649102,
"formula_full": "Al12 O18",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -234.02040429,
"energy_per_atom": -7.800680142999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.65440429,
"band_gap": 3.9999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.16e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.846000Z",
"spacegroup": 6
},
{
"id": "mp-1244982",
"created_at": "2022-09-04T14:39:14.842538Z",
"structure_string": "Al40 O60\n1.0\n10.543442 0.017250 -0.477998\n0.002828 10.150480 -0.358881\n-0.459634 -0.365173 10.448729\nAl O\n40 60\ndirect\n0.558861 0.142089 0.764257 Al\n0.662896 0.070183 0.530616 Al\n0.299816 0.405252 0.827473 Al\n0.080616 0.229406 0.358537 Al\n0.895797 0.197447 0.139339 Al\n0.275806 0.715896 0.210750 Al\n0.163370 0.008237 0.582633 Al\n0.072517 0.306738 0.624443 Al\n0.432824 0.186006 0.987239 Al\n0.683982 0.364425 0.002961 Al\n0.487416 0.482203 0.640601 Al\n0.389367 0.858253 0.794560 Al\n0.430617 0.932440 0.537300 Al\n0.859239 0.932420 0.640004 Al\n0.485772 0.107735 0.269198 Al\n0.699476 0.887457 0.822413 Al\n0.180265 0.287646 0.152211 Al\n0.620306 0.856853 0.300481 Al\n0.213462 0.998111 0.314669 Al\n0.531238 0.914996 0.012333 Al\n0.957567 0.040266 0.937491 Al\n0.445754 0.601700 0.958804 Al\n0.822575 0.883477 0.118142 Al\n0.987140 0.694011 0.216850 Al\n0.242585 0.925057 0.012291 Al\n0.346694 0.216112 0.511698 Al\n0.064635 0.587855 0.710004 Al\n0.535629 0.559325 0.207204 Al\n0.973822 0.345764 0.902786 Al\n0.128938 0.850093 0.773916 Al\n0.904159 0.659678 0.912654 Al\n0.595464 0.353853 0.421577 Al\n0.318308 0.474341 0.366787 Al\n0.288154 0.704820 0.536777 Al\n0.771061 0.624078 0.662178 Al\n0.779000 0.617899 0.391057 Al\n0.160074 0.506316 0.045865 Al\n0.787317 0.357092 0.711758 Al\n0.912803 0.999381 0.360888 Al\n0.886276 0.385503 0.317293 Al\n0.994022 0.851369 0.294649 O\n0.160020 0.133282 0.212996 O\n0.592076 0.220353 0.931126 O\n0.000496 0.342861 0.470209 O\n0.777038 0.329009 0.149024 O\n0.952368 0.279584 0.732710 O\n0.493592 0.760710 0.916689 O\n0.086788 0.058973 0.421016 O\n0.574927 0.498468 0.049668 O\n0.107380 0.979984 0.921957 O\n0.202972 0.188530 0.605142 O\n0.911432 0.572813 0.303080 O\n0.899298 0.167800 0.306207 O\n0.383778 0.012834 0.988612 O\n0.767157 0.918432 0.270428 O\n0.858203 0.959244 0.817766 O\n0.261205 0.795518 0.889728 O\n0.784414 0.402262 0.880323 O\n0.696631 0.902104 0.000147 O\n0.426036 0.790351 0.632503 O\n0.251692 0.886015 0.180265 O\n0.903530 0.517036 0.681519 O\n0.490139 0.458151 0.326821 O\n0.922415 0.207039 0.972840 O\n0.028423 0.932520 0.644868 O\n0.437646 0.218991 0.152800 O\n0.259789 0.952797 0.718699 O\n0.002926 0.517828 0.947388 O\n0.363059 0.544459 0.540844 O\n0.158410 0.697575 0.633755 O\n0.418009 0.666788 0.142204 O\n0.276027 0.656425 0.363664 O\n0.800762 0.719008 0.534525 O\n0.253041 0.443183 0.193895 O\n0.829027 0.028523 0.503855 O\n0.914849 0.018573 0.094875 O\n0.159546 0.437702 0.720093 O\n0.480086 0.330469 0.541686 O\n0.243198 0.321041 0.406206 O\n0.881616 0.723959 0.072710 O\n0.611681 0.178311 0.387184 O\n0.685786 0.208468 0.670906 O\n0.126632 0.655640 0.139294 O\n0.743678 0.440357 0.399910 O\n0.357832 0.247614 0.848689 O\n0.461897 0.095412 0.612342 O\n0.659314 0.489681 0.639223 O\n0.526657 0.947977 0.186237 O\n0.645573 0.679970 0.292354 O\n0.686763 0.936172 0.654649 O\n0.758825 0.711492 0.812942 O\n0.016798 0.723903 0.815683 O\n0.265393 0.899620 0.469005 O\n0.445366 0.495862 0.798363 O\n0.361188 0.091406 0.374533 O\n0.021328 0.332666 0.216451 O\n0.539094 0.976226 0.828798 O\n0.140361 0.327146 0.988195 O\n0.288518 0.530232 0.953046 O\n0.559442 0.928367 0.437660 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0379864121483284,
"density_atomic": 0.08971632324377668,
"volume": 1114.6243669424634,
"volume_molar": 6.712424832253406,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -769.96426975,
"energy_per_atom": -7.6996426975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -728.74426975,
"band_gap": 3.8673,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0103047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.650000Z",
"spacegroup": 1
},
{
"id": "mp-985587",
"created_at": "2022-09-04T14:39:14.924137Z",
"structure_string": "Al6 O9\n1.0\n2.494138 -4.319974 0.000000\n2.494138 4.319974 0.000000\n0.000000 0.000000 14.533651\nAl O\n6 9\ndirect\n0.666667 0.333333 0.119341 Al\n0.000000 0.000000 0.092630 Al\n0.333333 0.666667 0.082240 Al\n0.666667 0.333333 0.917760 Al\n0.000000 0.000000 0.907370 Al\n0.333333 0.666667 0.880659 Al\n0.013288 0.674900 0.143958 O\n0.325100 0.338388 0.143958 O\n0.661612 0.986712 0.143958 O\n0.324923 0.000000 0.000000 O\n0.000000 0.324923 0.000000 O\n0.675077 0.675077 0.000000 O\n0.338388 0.325100 0.856042 O\n0.674900 0.013288 0.856042 O\n0.986712 0.661612 0.856042 O\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 1.6218074239148406,
"density_atomic": 0.04789442062718366,
"volume": 313.18888095049596,
"volume_molar": 12.573783503671795,
"formula_full": "Al6 O9",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -115.25249566,
"energy_per_atom": -7.683499710666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.06949566,
"band_gap": 4.8041,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.911000Z",
"spacegroup": 150
},
{
"id": "mp-1245323",
"created_at": "2022-09-04T14:39:09.222168Z",
"structure_string": "Al40 O60\n1.0\n10.193517 0.412527 -0.595361\n0.379613 10.307666 0.113041\n-0.557371 0.107069 10.670602\nAl O\n40 60\ndirect\n0.350269 0.571433 0.381950 Al\n0.433958 0.007669 0.635566 Al\n0.920634 0.707970 0.555256 Al\n0.972450 0.630858 0.943606 Al\n0.373182 0.864414 0.874118 Al\n0.945001 0.135063 0.660603 Al\n0.337183 0.296475 0.538077 Al\n0.942160 0.971305 0.969701 Al\n0.191663 0.763920 0.054301 Al\n0.070464 0.393929 0.688122 Al\n0.785416 0.670261 0.199832 Al\n0.700851 0.228615 0.085184 Al\n0.718009 0.967472 0.229965 Al\n0.453186 0.708466 0.625635 Al\n0.093219 0.863506 0.771518 Al\n0.975758 0.180124 0.105121 Al\n0.863562 0.371816 0.886476 Al\n0.845296 0.205630 0.382269 Al\n0.463217 0.043067 0.361502 Al\n0.415165 0.309267 0.014334 Al\n0.480136 0.302771 0.291745 Al\n0.787948 0.830820 0.769767 Al\n0.497420 0.774064 0.323376 Al\n0.225250 0.915077 0.242621 Al\n0.179011 0.593819 0.614042 Al\n0.142625 0.125514 0.440949 Al\n0.723319 0.988655 0.522319 Al\n0.473622 0.536988 0.163482 Al\n0.719704 0.518733 0.387512 Al\n0.672818 0.610881 0.943533 Al\n0.128156 0.448282 0.098475 Al\n0.778406 0.546240 0.700676 Al\n0.308210 0.556898 0.840498 Al\n0.203508 0.293106 0.291400 Al\n0.176058 0.127175 0.872413 Al\n0.040825 0.573213 0.375739 Al\n0.475950 0.261621 0.795428 Al\n0.986997 0.871733 0.278915 Al\n0.608500 0.033396 0.927986 Al\n0.643355 0.258620 0.542822 Al\n0.573351 0.926865 0.287208 O\n0.319828 0.203973 0.918464 O\n0.795968 0.844056 0.601498 O\n0.622951 0.668274 0.695261 O\n0.986485 0.452624 0.969793 O\n0.078179 0.219362 0.740509 O\n0.308004 0.118645 0.546666 O\n0.587813 0.220212 0.931851 O\n0.953421 0.007226 0.136264 O\n0.378400 0.660569 0.236829 O\n0.505038 0.087945 0.764186 O\n0.108090 0.986857 0.348878 O\n0.763152 0.134610 0.614426 O\n0.754837 0.341906 0.454331 O\n0.550300 0.978819 0.525632 O\n0.564754 0.580194 0.046930 O\n0.824577 0.832019 0.209666 O\n0.835213 0.249165 0.990504 O\n0.718398 0.480826 0.846692 O\n0.358702 0.175814 0.267248 O\n0.820809 0.652590 0.034621 O\n0.224332 0.965842 0.818723 O\n0.129581 0.609939 0.039079 O\n0.550580 0.295082 0.142742 O\n0.403249 0.854500 0.695867 O\n0.347633 0.605511 0.687219 O\n0.771279 0.592209 0.538325 O\n0.124479 0.468382 0.267591 O\n0.221385 0.381092 0.613998 O\n0.301499 0.715655 0.914813 O\n0.679797 0.059762 0.093172 O\n0.331461 0.426524 0.113114 O\n0.017281 0.534270 0.550098 O\n0.891948 0.394219 0.721513 O\n0.635593 0.743092 0.817338 O\n0.208155 0.615865 0.451222 O\n0.844713 0.235548 0.219897 O\n0.468558 0.673694 0.468081 O\n0.268812 0.909306 0.087207 O\n0.646869 0.673924 0.290721 O\n0.116505 0.785929 0.207931 O\n0.116142 0.273659 0.135192 O\n0.033259 0.817629 0.929111 O\n0.504660 0.307862 0.629533 O\n0.985738 0.164387 0.502453 O\n0.362779 0.903360 0.355693 O\n0.790803 0.036125 0.378700 O\n0.554084 0.460402 0.312408 O\n0.144088 0.522081 0.782681 O\n0.082521 0.750722 0.650672 O\n0.879012 0.669544 0.784960 O\n0.962987 0.981621 0.734195 O\n0.866233 0.539268 0.300025 O\n0.515863 0.904361 0.956514 O\n0.418649 0.414706 0.872526 O\n0.041895 0.105410 0.958392 O\n0.970178 0.746246 0.404127 O\n0.563711 0.188062 0.407817 O\n0.354120 0.386529 0.393490 O\n0.775785 0.953064 0.885967 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0344871697116456,
"density_atomic": 0.089612985334067,
"volume": 1115.909704684108,
"volume_molar": 6.72016531705773,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -747.6701858,
"energy_per_atom": -7.476701858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -719.7701858,
"band_gap": 1.705699999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0089086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.766000Z",
"spacegroup": 1
}
]
}