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=energy_above_hull&page=12165",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12163",
"results": [
{
"id": "mp-542609",
"created_at": "2022-09-04T14:47:44.172678Z",
"structure_string": "Ag12 As12 S24\n1.0\n3.960885 7.699752 0.000000\n-3.960885 7.699752 0.000000\n0.000000 3.431260 17.245713\nAg As S\n12 12 24\ndirect\n0.121974 0.878026 0.250000 Ag\n0.878026 0.121974 0.750000 Ag\n0.633528 0.366472 0.250000 Ag\n0.366472 0.633528 0.750000 Ag\n0.525869 0.762118 0.087762 Ag\n0.237882 0.474131 0.412238 Ag\n0.474131 0.237882 0.912238 Ag\n0.762118 0.525869 0.587762 Ag\n0.947892 0.186430 0.419197 Ag\n0.813570 0.052108 0.080803 Ag\n0.052108 0.813570 0.580803 Ag\n0.186430 0.947892 0.919197 Ag\n0.377967 0.114366 0.268743 As\n0.885634 0.622033 0.231257 As\n0.622033 0.885634 0.731257 As\n0.114366 0.377967 0.768743 As\n0.707609 0.946937 0.418625 As\n0.053063 0.292391 0.081375 As\n0.292391 0.053063 0.581375 As\n0.946937 0.707609 0.918625 As\n0.471136 0.714311 0.412440 As\n0.285689 0.528864 0.087560 As\n0.528864 0.285689 0.587560 As\n0.714311 0.471136 0.912440 As\n0.592281 0.412229 0.103174 S\n0.587771 0.407719 0.396826 S\n0.407719 0.587771 0.896826 S\n0.412229 0.592281 0.603174 S\n0.157034 0.980417 0.090195 S\n0.019583 0.842966 0.409805 S\n0.842966 0.019583 0.909805 S\n0.980417 0.157034 0.590195 S\n0.197612 0.548839 0.221315 S\n0.451161 0.802388 0.278685 S\n0.802388 0.451161 0.778685 S\n0.548839 0.197612 0.721315 S\n0.691928 0.021143 0.285171 S\n0.978857 0.308072 0.214829 S\n0.308072 0.978857 0.714829 S\n0.021143 0.691928 0.785171 S\n0.248535 0.183564 0.391498 S\n0.816436 0.751465 0.108502 S\n0.751465 0.816436 0.608502 S\n0.183564 0.248535 0.891498 S\n0.354414 0.232071 0.074163 S\n0.767929 0.645586 0.425837 S\n0.645586 0.767929 0.925837 S\n0.232071 0.354414 0.574163 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ag",
"As",
"S"
],
"chemical_system": "Ag-As-S",
"density": 4.6774175346713776,
"density_atomic": 0.045631118762962705,
"volume": 1051.9137225046527,
"volume_molar": 13.197442717288748,
"formula_full": "Ag12 As12 S24",
"formula_reduced": "AgAsS2",
"formula_anonymous": "ABC2",
"energy": -206.10718305,
"energy_per_atom": -4.293899646875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.03518305,
"band_gap": 1.4122,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011843,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.176000Z",
"spacegroup": 15
},
{
"id": "mp-1179550",
"created_at": "2022-09-04T14:47:44.178631Z",
"structure_string": "Sc1 N3 F6\n1.0\n5.191923 3.901933 -0.067288\n0.006044 3.859150 5.270920\n5.209155 -0.094496 5.308928\nSc N F\n1 3 6\ndirect\n0.013181 0.005191 0.864431 Sc\n0.454523 0.472841 0.496811 N\n0.747155 0.737263 0.740561 N\n0.258218 0.241764 0.225245 N\n0.313964 0.623773 0.376637 F\n0.211351 0.785584 0.739999 F\n0.262445 0.261233 0.736920 F\n0.607544 0.345230 0.370768 F\n0.846411 0.823076 0.206742 F\n0.785208 0.204044 0.741887 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sc",
"N",
"F"
],
"chemical_system": "F-N-Sc",
"density": 1.5355753009741453,
"density_atomic": 0.046014901881988486,
"volume": 217.32090238171907,
"volume_molar": 13.087370642329315,
"formula_full": "Sc1 N3 F6",
"formula_reduced": "Sc(NF2)3",
"formula_anonymous": "AB3C6",
"energy": -50.3440536,
"energy_per_atom": -5.03440536,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.5720536,
"band_gap": 2.1281,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.523000Z",
"spacegroup": 1
},
{
"id": "mp-1215364",
"created_at": "2022-09-04T14:47:44.179743Z",
"structure_string": "Zr4 W1 C5\n1.0\n13.406919 -1.645418 0.000000\n13.406919 1.645418 0.000000\n13.204979 0.000000 2.842783\nZr W C\n4 1 5\ndirect\n0.102218 0.102218 0.102218 Zr\n0.700712 0.700712 0.700712 Zr\n0.299288 0.299288 0.299288 Zr\n0.897782 0.897782 0.897782 Zr\n0.500000 0.500000 0.500000 W\n0.598064 0.598064 0.598064 C\n0.401936 0.401936 0.401936 C\n0.000000 0.000000 0.000000 C\n0.195597 0.195597 0.195597 C\n0.804403 0.804403 0.804403 C\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zr",
"W",
"C"
],
"chemical_system": "C-W-Zr",
"density": 8.060042207498078,
"density_atomic": 0.07972987169106645,
"volume": 125.42350549299175,
"volume_molar": 7.553180046914295,
"formula_full": "Zr4 W1 C5",
"formula_reduced": "Zr4WC5",
"formula_anonymous": "AB4C5",
"energy": -99.37001109,
"energy_per_atom": -9.937001109,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.37001109,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.649000Z",
"spacegroup": 166
},
{
"id": "mp-1025360",
"created_at": "2022-09-04T14:47:44.199058Z",
"structure_string": "Na2 Ti2 As2 O1\n1.0\n-2.034885 2.034885 7.738685\n2.034885 -2.034885 7.738685\n2.034885 2.034885 -7.738685\nNa Ti As O\n2 2 2 1\ndirect\n0.181965 0.181965 0.000000 Na\n0.818035 0.818035 0.000000 Na\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.382538 0.382538 0.000000 As\n0.617462 0.617462 0.000000 As\n0.000000 0.000000 0.000000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Na",
"Ti",
"As",
"O"
],
"chemical_system": "As-Na-O-Ti",
"density": 3.9844336171475656,
"density_atomic": 0.05461238441990888,
"volume": 128.17605519981944,
"volume_molar": 11.027060663926322,
"formula_full": "Na2 Ti2 As2 O1",
"formula_reduced": "Na2Ti2As2O",
"formula_anonymous": "AB2C2D2",
"energy": -42.04412655,
"energy_per_atom": -6.006303792857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.35712655,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0771204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.895000Z",
"spacegroup": 139
},
{
"id": "mp-1187342",
"created_at": "2022-09-04T14:47:44.200542Z",
"structure_string": "Tb1 Er1 O3\n1.0\n4.249760 0.000000 0.000000\n0.000000 4.249760 0.000000\n0.000000 0.000000 4.249760\nTb Er O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Er\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tb",
"Er",
"O"
],
"chemical_system": "Er-O-Tb",
"density": 8.095420538997141,
"density_atomic": 0.06514435536088391,
"volume": 76.75262073438618,
"volume_molar": 9.244301715227364,
"formula_full": "Tb1 Er1 O3",
"formula_reduced": "TbErO3",
"formula_anonymous": "ABC3",
"energy": -40.01798608,
"energy_per_atom": -8.003597216,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.95698608,
"band_gap": 1.7284000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.09e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.256000Z",
"spacegroup": 221
},
{
"id": "mp-25283",
"created_at": "2022-09-04T14:47:44.220326Z",
"structure_string": "V4 O8\n1.0\n5.129364 0.006660 2.955498\n1.716187 4.833971 -2.956286\n-5.136383 0.002721 2.967990\nV O\n4 8\ndirect\n0.499986 0.499970 0.000011 V\n0.999964 0.000012 0.499925 V\n0.999955 0.499936 0.999969 V\n0.000082 0.500105 0.500096 V\n0.760692 0.734372 0.033110 O\n0.201365 0.737883 0.466616 O\n0.239282 0.265562 0.966839 O\n0.227818 0.701257 0.966943 O\n0.798637 0.262157 0.533388 O\n0.234364 0.271072 0.532956 O\n0.765638 0.728949 0.467041 O\n0.772224 0.298731 0.033111 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 3.745174533850451,
"density_atomic": 0.08157904500493357,
"volume": 147.09659814323996,
"volume_molar": 7.381970161131213,
"formula_full": "V4 O8",
"formula_reduced": "VO2",
"formula_anonymous": "AB2",
"energy": -103.72884915,
"energy_per_atom": -8.6440707625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.43284915,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.770000Z",
"spacegroup": 227
},
{
"id": "mp-2707",
"created_at": "2022-09-04T14:47:44.223776Z",
"structure_string": "U2 Sb4\n1.0\n4.311774 0.000000 0.000000\n0.000000 4.311774 0.000000\n0.000000 0.000000 8.699674\nU Sb\n2 4\ndirect\n0.000000 0.500000 0.281505 U\n0.500000 0.000000 0.718495 U\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.643181 Sb\n0.500000 0.000000 0.356819 Sb\n",
"nsites": 6,
"nelements": 2,
"elements": [
"U",
"Sb"
],
"chemical_system": "Sb-U",
"density": 9.887910795612763,
"density_atomic": 0.037096786692393274,
"volume": 161.73907594078236,
"volume_molar": 16.233591361795344,
"formula_full": "U2 Sb4",
"formula_reduced": "USb2",
"formula_anonymous": "AB2",
"energy": -41.41350676,
"energy_per_atom": -6.902251126666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.64550676,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8476341,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.411000Z",
"spacegroup": 129
},
{
"id": "mp-1080511",
"created_at": "2022-09-04T14:47:44.317670Z",
"structure_string": "Ba1 Mg1 C2 O4\n1.0\n2.632476 3.623955 0.000000\n-2.632476 3.623955 0.000000\n0.000000 2.329989 5.976793\nBa Mg C O\n1 1 2 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Mg\n0.266825 0.266825 0.820031 C\n0.733175 0.733175 0.179969 C\n0.024117 0.604804 0.219573 O\n0.395196 0.975883 0.780427 O\n0.975883 0.395196 0.780427 O\n0.604804 0.024117 0.219573 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"C",
"O"
],
"chemical_system": "Ba-C-Mg-O",
"density": 3.6352725771501047,
"density_atomic": 0.07015272734539445,
"volume": 114.0369063716124,
"volume_molar": 8.584328775059884,
"formula_full": "Ba1 Mg1 C2 O4",
"formula_reduced": "BaMg(CO2)2",
"formula_anonymous": "ABC2D4",
"energy": -57.24117859,
"energy_per_atom": -7.15514732375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.49317859,
"band_gap": 1.2620999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000357,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.878000Z",
"spacegroup": 12
},
{
"id": "mp-32798",
"created_at": "2022-09-04T14:47:44.186978Z",
"structure_string": "La16 Se24\n1.0\n-4.553541 4.553541 13.613732\n4.553541 -4.553541 13.613732\n4.553541 4.553541 -13.613732\nLa Se\n16 24\ndirect\n0.203301 0.324101 0.606192 La\n0.416373 0.916373 0.500000 La\n0.995054 0.625000 0.870054 La\n0.333627 0.333627 0.000000 La\n0.032092 0.925899 0.379200 La\n0.754946 0.125000 0.129946 La\n0.546699 0.652892 0.620800 La\n0.347108 0.967908 0.893808 La\n0.375000 0.245054 0.370054 La\n0.666373 0.666373 0.000000 La\n0.875000 0.004946 0.629946 La\n0.074101 0.453301 0.106192 La\n0.083627 0.583627 0.500000 La\n0.675899 0.282092 0.879200 La\n0.717908 0.597108 0.393808 La\n0.402892 0.796699 0.120800 La\n0.715579 0.822411 0.746088 Se\n0.360394 0.607281 0.101895 Se\n0.505386 0.258499 0.898105 Se\n0.244614 0.642719 0.253113 Se\n0.389606 0.991501 0.746887 Se\n0.076323 0.969492 0.253912 Se\n0.673677 0.427589 0.393168 Se\n0.034421 0.280508 0.606832 Se\n0.064004 0.153306 0.749700 Se\n0.685697 0.935996 0.089302 Se\n0.572411 0.965579 0.246088 Se\n0.846694 0.596395 0.910698 Se\n0.719492 0.326323 0.753912 Se\n0.008499 0.755386 0.398105 Se\n0.403605 0.314303 0.250300 Se\n0.357281 0.610394 0.601895 Se\n0.392719 0.494614 0.753113 Se\n0.030508 0.284421 0.106832 Se\n0.903306 0.314004 0.249700 Se\n0.177589 0.923677 0.893168 Se\n0.064303 0.653605 0.750300 Se\n0.741501 0.639606 0.246887 Se\n0.346395 0.096694 0.410698 Se\n0.685996 0.935697 0.589302 Se\n",
"nsites": 40,
"nelements": 2,
"elements": [
"La",
"Se"
],
"chemical_system": "La-Se",
"density": 6.055498727469831,
"density_atomic": 0.03542617801027005,
"volume": 1129.108536303408,
"volume_molar": 16.999126347341736,
"formula_full": "La16 Se24",
"formula_reduced": "La2Se3",
"formula_anonymous": "A2B3",
"energy": -255.41005631,
"energy_per_atom": -6.385251407749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.08205631,
"band_gap": 1.5389999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.380000Z",
"spacegroup": 122
},
{
"id": "mp-1203739",
"created_at": "2022-09-04T14:47:44.195127Z",
"structure_string": "K6 Na2 Al24 Si24 H16 O96\n1.0\n0.000010 9.039126 0.000017\n10.360545 -0.000007 -1.012852\n0.013536 -0.000008 -20.015496\nK Na Al Si H O\n6 2 24 24 16 96\ndirect\n0.095210 0.002079 0.750359 K\n0.904795 0.997930 0.249636 K\n0.604701 0.249999 0.749999 K\n0.095217 0.497930 0.749633 K\n0.904787 0.502071 0.250361 K\n0.395312 0.750001 0.250001 K\n0.432912 0.250010 0.250000 Na\n0.567087 0.750011 0.750009 Na\n0.584269 0.373718 0.000587 Al\n0.584260 0.126278 0.499407 Al\n0.416040 0.126902 0.999272 Al\n0.416038 0.373096 0.500718 Al\n0.261259 0.234057 0.862589 Al\n0.085999 0.124346 0.999219 Al\n0.261253 0.265941 0.637401 Al\n0.085991 0.375651 0.500778 Al\n0.739153 0.267707 0.137929 Al\n0.914062 0.376162 0.001422 Al\n0.739147 0.232286 0.362068 Al\n0.914054 0.123837 0.498578 Al\n0.583972 0.873094 0.000717 Al\n0.583965 0.626904 0.499272 Al\n0.415754 0.626273 0.999405 Al\n0.415739 0.873720 0.500586 Al\n0.260855 0.732284 0.862067 Al\n0.085956 0.623832 0.998577 Al\n0.260854 0.767708 0.637927 Al\n0.085942 0.876162 0.501421 Al\n0.738756 0.765940 0.137400 Al\n0.914014 0.875646 0.000776 Al\n0.738744 0.734059 0.362589 Al\n0.914003 0.624350 0.499220 Al\n0.755937 0.476352 0.863886 Si\n0.431169 0.493002 0.861636 Si\n0.755927 0.023645 0.636111 Si\n0.431161 0.006994 0.638357 Si\n0.244377 0.025667 0.136391 Si\n0.570128 0.008895 0.138031 Si\n0.244368 0.474331 0.363604 Si\n0.570122 0.491099 0.361957 Si\n0.929321 0.230524 0.863466 Si\n0.929313 0.269473 0.636530 Si\n0.070550 0.269675 0.137648 Si\n0.070537 0.230321 0.362350 Si\n0.755635 0.974330 0.863602 Si\n0.429881 0.991098 0.861957 Si\n0.755629 0.525668 0.636391 Si\n0.429877 0.508897 0.638031 Si\n0.244079 0.523644 0.136110 Si\n0.568845 0.506992 0.138357 Si\n0.244067 0.976355 0.363886 Si\n0.568833 0.993004 0.361636 Si\n0.929465 0.730320 0.862348 Si\n0.929456 0.769677 0.637648 Si\n0.070694 0.769471 0.136529 Si\n0.070683 0.730526 0.363466 Si\n0.146530 0.436600 0.933465 H\n0.146513 0.063381 0.566545 H\n0.854470 0.061310 0.068025 H\n0.854467 0.438698 0.431965 H\n0.658618 0.180543 0.946500 H\n0.658613 0.319447 0.553499 H\n0.342734 0.319080 0.054451 H\n0.342732 0.180910 0.445548 H\n0.145539 0.938689 0.931966 H\n0.145530 0.561310 0.568025 H\n0.853500 0.563379 0.066554 H\n0.853477 0.936610 0.433464 H\n0.657289 0.680910 0.945548 H\n0.657267 0.819088 0.554452 H\n0.341404 0.819437 0.053499 H\n0.341392 0.680552 0.446491 H\n0.392460 0.135453 0.828268 O\n0.301561 0.397304 0.841009 O\n0.593542 0.452427 0.830835 O\n0.057084 0.477695 0.948699 O\n0.751275 0.450116 0.945333 O\n0.448505 0.483895 0.944475 O\n0.392459 0.364542 0.671721 O\n0.301550 0.102694 0.658981 O\n0.593531 0.047570 0.669161 O\n0.057072 0.022297 0.551301 O\n0.751265 0.049876 0.554663 O\n0.448496 0.016097 0.555518 O\n0.602940 0.361725 0.173101 O\n0.699501 0.104676 0.158922 O\n0.407257 0.049739 0.169776 O\n0.943019 0.021075 0.051314 O\n0.249606 0.051551 0.054950 O\n0.551903 0.017050 0.055258 O\n0.602931 0.138272 0.326895 O\n0.699494 0.395317 0.341067 O\n0.407246 0.450255 0.330217 O\n0.943014 0.478927 0.448678 O\n0.249599 0.448447 0.445045 O\n0.551906 0.482943 0.444731 O\n0.866285 0.373500 0.831136 O\n0.806903 0.124048 0.840534 O\n0.085301 0.207287 0.827996 O\n0.565905 0.227904 0.949620 O\n0.250196 0.191842 0.949876 O\n0.939976 0.230404 0.945584 O\n0.866274 0.126500 0.668861 O\n0.806899 0.375951 0.659463 O\n0.085299 0.292706 0.671997 O\n0.565896 0.272092 0.550376 O\n0.250191 0.308156 0.550116 O\n0.939965 0.269594 0.554412 O\n0.131035 0.125648 0.169216 O\n0.195429 0.373968 0.160543 O\n0.914568 0.296144 0.172579 O\n0.435432 0.272279 0.050188 O\n0.749505 0.310303 0.050736 O\n0.058948 0.269779 0.055410 O\n0.131021 0.374350 0.330783 O\n0.195420 0.126031 0.339457 O\n0.914559 0.203849 0.327417 O\n0.435428 0.227716 0.449804 O\n0.749498 0.189697 0.449262 O\n0.058936 0.230217 0.444588 O\n0.397074 0.638273 0.826896 O\n0.300508 0.895315 0.841068 O\n0.592757 0.950253 0.830215 O\n0.056991 0.978919 0.948678 O\n0.750403 0.948444 0.945043 O\n0.448102 0.982942 0.944730 O\n0.397066 0.861726 0.673101 O\n0.300501 0.604676 0.658922 O\n0.592749 0.549741 0.669774 O\n0.056980 0.521074 0.551320 O\n0.750400 0.551554 0.554950 O\n0.448098 0.517057 0.555257 O\n0.607550 0.864540 0.171720 O\n0.698456 0.602693 0.158980 O\n0.406475 0.547565 0.169162 O\n0.942938 0.522298 0.051301 O\n0.248744 0.549875 0.054663 O\n0.551513 0.516096 0.055517 O\n0.607542 0.635455 0.328269 O\n0.698441 0.897304 0.341009 O\n0.406461 0.952428 0.330834 O\n0.942926 0.977701 0.448698 O\n0.248732 0.950117 0.445333 O\n0.551499 0.983901 0.444475 O\n0.868984 0.874350 0.830782 O\n0.804580 0.626030 0.839456 O\n0.085444 0.703848 0.827416 O\n0.564589 0.727711 0.949803 O\n0.250512 0.689689 0.949261 O\n0.941071 0.730211 0.944586 O\n0.868972 0.625649 0.669214 O\n0.804578 0.873970 0.660543 O\n0.085441 0.796145 0.672576 O\n0.564571 0.772281 0.550188 O\n0.250501 0.810301 0.550733 O\n0.941055 0.769782 0.555409 O\n0.133735 0.626499 0.168861 O\n0.193107 0.875950 0.159459 O\n0.914710 0.792706 0.171997 O\n0.434122 0.772084 0.050372 O\n0.749817 0.808155 0.050115 O\n0.060043 0.769592 0.054411 O\n0.133718 0.873502 0.331136 O\n0.193102 0.624050 0.340536 O\n0.914702 0.707293 0.327995 O\n0.434106 0.727907 0.449618 O\n0.749807 0.691844 0.449876 O\n0.060025 0.730406 0.445584 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-K-Na-O-Si",
"density": 2.7944620001392497,
"density_atomic": 0.08963189881274422,
"volume": 1874.332712185197,
"volume_molar": 6.718747276102277,
"formula_full": "K6 Na2 Al24 Si24 H16 O96",
"formula_reduced": "K3NaAl12Si12(HO6)8",
"formula_anonymous": "AB3C8D12E12F48",
"energy": -1262.46011762,
"energy_per_atom": -7.514643557261904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1196.50811762,
"band_gap": 4.8271,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.452000Z",
"spacegroup": 13
},
{
"id": "mp-1182200",
"created_at": "2022-09-04T14:47:44.205194Z",
"structure_string": "Ce2 O3\n1.0\n6.187373 0.000000 0.000000\n-3.093686 5.358422 0.000000\n0.000000 0.000000 3.189824\nCe O\n2 3\ndirect\n0.666667 0.333333 0.502236 Ce\n0.333333 0.666667 0.497764 Ce\n0.000000 0.511480 0.000000 O\n0.511480 0.000000 0.000000 O\n0.488520 0.488520 0.000000 O\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Ce",
"O"
],
"chemical_system": "Ce-O",
"density": 5.153683006680469,
"density_atomic": 0.047278106203169676,
"volume": 105.7571971794586,
"volume_molar": 12.737694555955494,
"formula_full": "Ce2 O3",
"formula_reduced": "Ce2O3",
"formula_anonymous": "A2B3",
"energy": -44.55136097,
"energy_per_atom": -8.910272194,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.49036097,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.776528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.440000Z",
"spacegroup": 189
},
{
"id": "mp-504863",
"created_at": "2022-09-04T14:47:44.214775Z",
"structure_string": "K4 Na8 Fe4 O12\n1.0\n6.370080 0.000000 0.000000\n0.000000 6.624383 0.000000\n0.000000 0.000000 10.322741\nK Na Fe O\n4 8 4 12\ndirect\n0.750000 0.162279 0.525350 K\n0.250000 0.837721 0.474650 K\n0.750000 0.662279 0.974650 K\n0.250000 0.337721 0.025350 K\n0.506109 0.506519 0.269541 Na\n0.006109 0.493481 0.730459 Na\n0.993891 0.006519 0.230459 Na\n0.493891 0.993481 0.769541 Na\n0.493891 0.493481 0.730459 Na\n0.993891 0.506519 0.269541 Na\n0.006109 0.993481 0.769541 Na\n0.506109 0.006519 0.230459 Na\n0.750000 0.670002 0.507558 Fe\n0.250000 0.329998 0.492442 Fe\n0.750000 0.170002 0.992442 Fe\n0.250000 0.829998 0.007558 Fe\n0.750000 0.332911 0.141268 O\n0.250000 0.667089 0.858732 O\n0.750000 0.832911 0.358732 O\n0.250000 0.167089 0.641268 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.750000 0.793595 0.671127 O\n0.250000 0.206405 0.328873 O\n0.750000 0.293595 0.828873 O\n0.250000 0.706405 0.171127 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-K-Na-O",
"density": 2.8807399915552736,
"density_atomic": 0.0642795281152067,
"volume": 435.5974728037246,
"volume_molar": 9.368676056872504,
"formula_full": "K4 Na8 Fe4 O12",
"formula_reduced": "KNa2FeO3",
"formula_anonymous": "ABC2D3",
"energy": -155.60859068,
"energy_per_atom": -5.557449667142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.34059068,
"band_gap": 0.5024,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.999842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.512000Z",
"spacegroup": 62
}
]
}