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=is_theoretical&page=45",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=43",
"results": [
{
"id": "mp-669692",
"created_at": "2022-09-04T14:41:32.687520Z",
"structure_string": "Nb6 Pd18\n1.0\n4.912666 0.000000 0.000000\n0.000000 5.588610 0.000000\n0.000000 0.000000 13.811224\nNb Pd\n6 18\ndirect\n0.667294 0.500000 0.835368 Nb\n0.332706 0.000000 0.664632 Nb\n0.995256 0.000000 0.000000 Nb\n0.332706 0.000000 0.335368 Nb\n0.667294 0.500000 0.164632 Nb\n0.004744 0.500000 0.500000 Nb\n0.167744 0.750881 0.831841 Pd\n0.832256 0.749119 0.331841 Pd\n0.167744 0.750881 0.168159 Pd\n0.508362 0.748791 0.500000 Pd\n0.491638 0.751209 0.000000 Pd\n0.167744 0.249119 0.831841 Pd\n0.832256 0.749119 0.668159 Pd\n0.333365 0.500000 0.664099 Pd\n0.167744 0.249119 0.168159 Pd\n0.666635 0.000000 0.164099 Pd\n0.491638 0.248791 0.000000 Pd\n0.832256 0.250881 0.668159 Pd\n0.981883 0.500000 0.000000 Pd\n0.333365 0.500000 0.335901 Pd\n0.832256 0.250881 0.331841 Pd\n0.666635 0.000000 0.835901 Pd\n0.018117 0.000000 0.500000 Pd\n0.508362 0.251209 0.500000 Pd\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Nb",
"Pd"
],
"chemical_system": "Nb-Pd",
"density": 10.829781655791898,
"density_atomic": 0.06329334241553888,
"volume": 379.1868004447157,
"volume_molar": 9.51465119421712,
"formula_full": "Nb6 Pd18",
"formula_reduced": "NbPd3",
"formula_anonymous": "AB3",
"energy": -164.0598635,
"energy_per_atom": -6.835827645833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.0598635,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004676,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.231000Z",
"spacegroup": 59
},
{
"id": "mp-556740",
"created_at": "2022-09-04T14:41:35.369317Z",
"structure_string": "Na18 Si18 B18 O72\n1.0\n7.018383 -12.156195 0.000000\n7.018383 12.156195 0.000000\n0.000000 0.000000 7.779473\nNa Si B O\n18 18 18 72\ndirect\n0.311429 0.325772 0.502709 Na\n0.014343 0.688571 0.502709 Na\n0.987290 0.654038 0.067224 Na\n0.666749 0.012710 0.067224 Na\n0.333251 0.987290 0.567224 Na\n0.666667 0.333333 0.523186 Na\n0.000000 0.000000 0.052855 Na\n0.985657 0.311429 0.002709 Na\n0.345962 0.333251 0.067224 Na\n0.666667 0.333333 0.025001 Na\n0.333333 0.666667 0.525001 Na\n0.674228 0.985657 0.502709 Na\n0.000000 0.000000 0.552855 Na\n0.333333 0.666667 0.023186 Na\n0.688571 0.674228 0.002709 Na\n0.325772 0.014343 0.002709 Na\n0.012710 0.345962 0.567224 Na\n0.654038 0.666749 0.567224 Na\n0.551087 0.763237 0.239676 Si\n0.236763 0.787850 0.239676 Si\n0.878779 0.782488 0.333898 Si\n0.212150 0.448913 0.239676 Si\n0.431394 0.545582 0.745982 Si\n0.545582 0.114188 0.245982 Si\n0.787850 0.551087 0.739676 Si\n0.903709 0.121221 0.333898 Si\n0.448913 0.236763 0.739676 Si\n0.114188 0.568606 0.745982 Si\n0.096291 0.878779 0.833898 Si\n0.885812 0.431394 0.245982 Si\n0.121221 0.217512 0.833898 Si\n0.782488 0.903709 0.833898 Si\n0.568606 0.454418 0.245982 Si\n0.217512 0.096291 0.333898 Si\n0.454418 0.885812 0.745982 Si\n0.763237 0.212150 0.739676 Si\n0.566822 0.453572 0.865131 B\n0.552439 0.765966 0.864531 B\n0.218579 0.098561 0.710302 B\n0.098561 0.879982 0.210302 B\n0.879982 0.781421 0.710302 B\n0.546428 0.113250 0.865131 B\n0.786473 0.552439 0.364531 B\n0.120018 0.218579 0.210302 B\n0.113250 0.566822 0.365131 B\n0.453572 0.886750 0.365131 B\n0.234034 0.786473 0.864531 B\n0.765966 0.213527 0.364531 B\n0.901439 0.120018 0.710302 B\n0.213527 0.447561 0.864531 B\n0.886750 0.433178 0.865131 B\n0.447561 0.234034 0.364531 B\n0.781421 0.901439 0.210302 B\n0.433178 0.546428 0.365131 B\n0.658838 0.456515 0.767539 O\n0.340615 0.869072 0.363724 O\n0.202597 0.864661 0.787831 O\n0.876997 0.868379 0.812374 O\n0.512227 0.118065 0.045401 O\n0.538997 0.534375 0.792225 O\n0.471543 0.340615 0.863724 O\n0.843592 0.787495 0.532606 O\n0.534375 0.995379 0.292225 O\n0.869648 0.197604 0.784999 O\n0.056096 0.843592 0.032606 O\n0.659385 0.130928 0.863724 O\n0.275949 0.823608 0.041330 O\n0.004621 0.538997 0.292225 O\n0.605838 0.487773 0.045401 O\n0.861767 0.326652 0.368568 O\n0.534559 0.324331 0.263275 O\n0.200143 0.193516 0.707063 O\n0.787495 0.943904 0.032606 O\n0.006627 0.200143 0.207063 O\n0.130352 0.802396 0.284999 O\n0.197604 0.327956 0.284999 O\n0.943904 0.156408 0.532606 O\n0.008618 0.876997 0.312374 O\n0.461003 0.465625 0.292225 O\n0.176392 0.452341 0.041330 O\n0.452341 0.275949 0.541330 O\n0.823608 0.547659 0.541330 O\n0.789772 0.465441 0.263275 O\n0.806484 0.006627 0.707063 O\n0.156408 0.212505 0.032606 O\n0.802396 0.672044 0.784999 O\n0.327956 0.130352 0.784999 O\n0.868379 0.991382 0.312374 O\n0.212505 0.056096 0.532606 O\n0.991382 0.123003 0.812374 O\n0.672044 0.869648 0.284999 O\n0.131621 0.008618 0.812374 O\n0.535115 0.861767 0.868568 O\n0.543485 0.202323 0.767539 O\n0.193516 0.993373 0.207063 O\n0.673348 0.535115 0.368568 O\n0.465625 0.004621 0.792225 O\n0.797677 0.341162 0.767539 O\n0.130928 0.471543 0.363724 O\n0.528457 0.659385 0.363724 O\n0.487773 0.881935 0.545401 O\n0.995379 0.461003 0.792225 O\n0.210228 0.534559 0.763275 O\n0.662064 0.797403 0.787831 O\n0.337936 0.202597 0.287831 O\n0.993373 0.799857 0.707063 O\n0.326652 0.464885 0.868568 O\n0.456515 0.797677 0.267539 O\n0.123003 0.131621 0.312374 O\n0.341162 0.543485 0.267539 O\n0.465441 0.675669 0.763275 O\n0.324331 0.789772 0.763275 O\n0.202323 0.658838 0.267539 O\n0.724051 0.176392 0.541330 O\n0.547659 0.724051 0.041330 O\n0.394162 0.512227 0.545401 O\n0.869072 0.528457 0.863724 O\n0.864661 0.662064 0.287831 O\n0.675669 0.210228 0.263275 O\n0.118065 0.605838 0.545401 O\n0.881935 0.394162 0.045401 O\n0.797403 0.135339 0.287831 O\n0.138233 0.673348 0.868568 O\n0.135339 0.337936 0.787831 O\n0.464885 0.138233 0.368568 O\n0.799857 0.806484 0.207063 O\n",
"nsites": 126,
"nelements": 4,
"elements": [
"Na",
"Si",
"B",
"O"
],
"chemical_system": "B-Na-O-Si",
"density": 2.83450214450677,
"density_atomic": 0.0949195453046564,
"volume": 1327.4399871552998,
"volume_molar": 6.344468613572864,
"formula_full": "Na18 Si18 B18 O72",
"formula_reduced": "NaSiBO4",
"formula_anonymous": "ABCD4",
"energy": -965.18007921,
"energy_per_atom": -7.6601593588095245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -915.71607921,
"band_gap": 5.5023,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.969000Z",
"spacegroup": 173
},
{
"id": "mp-541485",
"created_at": "2022-09-04T14:41:31.075827Z",
"structure_string": "Ba6 Ca2 Ru4 O18\n1.0\n2.990971 -5.180513 0.000000\n2.990971 5.180513 0.000000\n0.000000 0.000000 14.886188\nBa Ca Ru O\n6 2 4 18\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.097452 Ba\n0.333333 0.666667 0.402548 Ba\n0.666667 0.333333 0.902548 Ba\n0.666667 0.333333 0.597452 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.842851 Ru\n0.333333 0.666667 0.657149 Ru\n0.666667 0.333333 0.157149 Ru\n0.666667 0.333333 0.342851 Ru\n0.527670 0.032933 0.250000 O\n0.505263 0.472330 0.250000 O\n0.967067 0.494737 0.250000 O\n0.494737 0.967067 0.750000 O\n0.472330 0.505263 0.750000 O\n0.032933 0.527670 0.750000 O\n0.164690 0.353097 0.910000 O\n0.188406 0.835310 0.590000 O\n0.646903 0.811594 0.590000 O\n0.646903 0.811594 0.910000 O\n0.188406 0.835310 0.910000 O\n0.811594 0.646903 0.090000 O\n0.835310 0.188406 0.090000 O\n0.353097 0.164690 0.090000 O\n0.164690 0.353097 0.590000 O\n0.353097 0.164690 0.410000 O\n0.811594 0.646903 0.410000 O\n0.835310 0.188406 0.410000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Ru",
"O"
],
"chemical_system": "Ba-Ca-O-Ru",
"density": 5.74630758825017,
"density_atomic": 0.06503135296748325,
"volume": 461.3159442492377,
"volume_molar": 9.260365170337407,
"formula_full": "Ba6 Ca2 Ru4 O18",
"formula_reduced": "Ba3CaRu2O9",
"formula_anonymous": "AB2C3D9",
"energy": -216.00186647,
"energy_per_atom": -7.200062215666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.63586647,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0009032,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.001000Z",
"spacegroup": 190
},
{
"id": "mp-760678",
"created_at": "2022-09-04T14:41:34.392613Z",
"structure_string": "Sb2 H4 Au1 F16\n1.0\n5.583140 0.000000 0.000000\n0.252404 5.965839 0.000000\n0.654978 0.078658 9.388495\nSb H Au F\n2 4 1 16\ndirect\n0.427057 0.291149 0.738329 Sb\n0.572943 0.708851 0.261671 Sb\n0.105904 0.214979 0.243278 H\n0.084924 0.244351 0.454284 H\n0.915076 0.755649 0.545716 H\n0.894096 0.785021 0.756722 H\n0.000000 0.000000 0.000000 Au\n0.013211 0.759341 0.627783 F\n0.188288 0.195653 0.142388 F\n0.175827 0.264340 0.607034 F\n0.199928 0.455761 0.862070 F\n0.341930 0.712743 0.120572 F\n0.294463 0.014309 0.834734 F\n0.368779 0.906354 0.375934 F\n0.452294 0.445892 0.350410 F\n0.547706 0.554108 0.649590 F\n0.631221 0.093646 0.624066 F\n0.705537 0.985691 0.165266 F\n0.658070 0.287257 0.879428 F\n0.800072 0.544239 0.137930 F\n0.824173 0.735660 0.392966 F\n0.811712 0.804347 0.857612 F\n0.986789 0.240659 0.372217 F\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Sb",
"H",
"Au",
"F"
],
"chemical_system": "Au-F-H-Sb",
"density": 3.9745749103478683,
"density_atomic": 0.07354985310380271,
"volume": 312.713065076276,
"volume_molar": 8.187835197305974,
"formula_full": "Sb2 H4 Au1 F16",
"formula_reduced": "Sb2H4AuF16",
"formula_anonymous": "AB2C4D16",
"energy": -104.84231912,
"energy_per_atom": -4.558361700869566,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.45031912,
"band_gap": 0.8936000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9989039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.211000Z",
"spacegroup": 2
},
{
"id": "mp-9934",
"created_at": "2022-09-04T14:41:33.206183Z",
"structure_string": "Ba2 Mg2 Si2\n1.0\n4.658983 0.000000 0.000000\n0.000000 4.658983 0.000000\n0.000000 0.000000 7.912384\nBa Mg Si\n2 2 2\ndirect\n0.500000 0.000000 0.162691 Ba\n0.000000 0.500000 0.837309 Ba\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.703795 Si\n0.000000 0.500000 0.296205 Si\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"Si"
],
"chemical_system": "Ba-Mg-Si",
"density": 3.6685705774704815,
"density_atomic": 0.03493507200941896,
"volume": 171.7471771170908,
"volume_molar": 17.23809459552953,
"formula_full": "Ba2 Mg2 Si2",
"formula_reduced": "BaMgSi",
"formula_anonymous": "ABC",
"energy": -20.06654834,
"energy_per_atom": -3.3444247233333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.20854834,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043089,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.746000Z",
"spacegroup": 129
},
{
"id": "mp-5634",
"created_at": "2022-09-04T14:41:55.419984Z",
"structure_string": "Nd2 O2 F2\n1.0\n6.735563 -1.993713 0.000000\n6.735563 1.993713 0.000000\n6.145428 0.000000 3.402414\nNd O F\n2 2 2\ndirect\n0.258461 0.258461 0.258461 Nd\n0.741539 0.741539 0.741539 Nd\n0.378026 0.378026 0.378026 O\n0.621974 0.621974 0.621974 O\n0.130044 0.130044 0.130044 F\n0.869956 0.869956 0.869956 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"O",
"F"
],
"chemical_system": "F-Nd-O",
"density": 6.514181515444318,
"density_atomic": 0.06565949750343056,
"volume": 91.38053485234964,
"volume_molar": 9.171774060082257,
"formula_full": "Nd2 O2 F2",
"formula_reduced": "NdOF",
"formula_anonymous": "ABC",
"energy": -48.20313912,
"energy_per_atom": -8.03385652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.90513912,
"band_gap": 4.5028,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.14e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.140000Z",
"spacegroup": 166
},
{
"id": "mp-1200452",
"created_at": "2022-09-04T14:41:30.887457Z",
"structure_string": "Y4 Al4 Co30\n1.0\n0.000000 0.000000 -8.282846\n-4.167362 -7.210094 0.000000\n-4.167362 7.210094 0.000000\nY Al Co\n4 4 30\ndirect\n0.750000 0.000125 0.999875 Y\n0.250000 0.999875 0.000125 Y\n0.250000 0.666946 0.333054 Y\n0.750000 0.333054 0.666946 Y\n0.597081 0.666804 0.333196 Al\n0.402919 0.333196 0.666804 Al\n0.097081 0.333196 0.666804 Al\n0.902919 0.666804 0.333196 Al\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.750000 0.672318 0.049531 Co\n0.750000 0.377283 0.327971 Co\n0.750000 0.950637 0.622725 Co\n0.750000 0.377275 0.049363 Co\n0.750000 0.950469 0.327682 Co\n0.750000 0.672029 0.622717 Co\n0.250000 0.327682 0.950469 Co\n0.250000 0.622717 0.672029 Co\n0.250000 0.049363 0.377275 Co\n0.250000 0.622725 0.950637 Co\n0.250000 0.049531 0.672318 Co\n0.250000 0.327971 0.377283 Co\n0.472640 0.836420 0.672716 Co\n0.472544 0.836275 0.163725 Co\n0.472640 0.327284 0.163580 Co\n0.527360 0.163580 0.327284 Co\n0.527456 0.163725 0.836275 Co\n0.527360 0.672716 0.836420 Co\n0.972640 0.163580 0.327284 Co\n0.972544 0.163725 0.836275 Co\n0.972640 0.672716 0.836420 Co\n0.027360 0.836420 0.672716 Co\n0.027456 0.836275 0.163725 Co\n0.027360 0.327284 0.163580 Co\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Y",
"Al",
"Co"
],
"chemical_system": "Al-Co-Y",
"density": 7.44462949570989,
"density_atomic": 0.07634346372427442,
"volume": 497.75053614599614,
"volume_molar": 7.888220505359624,
"formula_full": "Y4 Al4 Co30",
"formula_reduced": "Y2Al2Co15",
"formula_anonymous": "A2B2C15",
"energy": -259.94905844,
"energy_per_atom": -6.840764695789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.94905844,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.6462517,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.245000Z",
"spacegroup": 194
},
{
"id": "mp-552738",
"created_at": "2022-09-04T14:41:32.832502Z",
"structure_string": "Tm1 Bi2 I1 O4\n1.0\n3.921361 0.000000 0.000000\n0.000000 3.921361 0.000000\n0.000000 0.000000 9.673146\nTm Bi I O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.255693 Bi\n0.500000 0.500000 0.744307 Bi\n0.000000 0.000000 0.500000 I\n0.000000 0.500000 0.139542 O\n0.500000 0.000000 0.860458 O\n0.500000 0.000000 0.139542 O\n0.000000 0.500000 0.860458 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Tm",
"Bi",
"I",
"O"
],
"chemical_system": "Bi-I-O-Tm",
"density": 8.683084204108507,
"density_atomic": 0.05378344215552423,
"volume": 148.74466340154652,
"volume_molar": 11.19701625378667,
"formula_full": "Tm1 Bi2 I1 O4",
"formula_reduced": "TmBi2IO4",
"formula_anonymous": "ABC2D4",
"energy": -52.271916350000005,
"energy_per_atom": -6.533989543750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.14491635,
"band_gap": 1.4258999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.221000Z",
"spacegroup": 123
},
{
"id": "mp-1202419",
"created_at": "2022-09-04T14:41:32.799491Z",
"structure_string": "Ca2 Re4 C10 N20 O26\n1.0\n-8.758417 0.000000 0.000000\n0.730129 10.075813 0.000000\n-0.090065 -4.024604 -14.541571\nCa Re C N O\n2 4 10 20 26\ndirect\n0.887611 0.367891 0.213547 Ca\n0.112389 0.632109 0.786453 Ca\n0.489607 0.437562 0.156609 Re\n0.510393 0.562438 0.843391 Re\n0.678303 0.868002 0.384626 Re\n0.321697 0.131998 0.615374 Re\n0.138063 0.164917 0.290733 C\n0.861937 0.835083 0.709267 C\n0.999674 0.294012 0.985798 C\n0.000326 0.705988 0.014202 C\n0.733206 0.412872 0.423984 C\n0.266794 0.587128 0.576016 C\n0.685653 0.053193 0.132418 C\n0.314347 0.946807 0.867582 C\n0.091165 0.663493 0.317217 C\n0.908835 0.336507 0.682783 C\n0.138487 0.034530 0.302513 N\n0.861513 0.965470 0.697487 N\n0.269044 0.113640 0.313375 N\n0.730956 0.886360 0.686625 N\n0.936958 0.328590 0.912394 N\n0.063042 0.671410 0.087606 N\n0.086862 0.309027 0.912148 N\n0.913138 0.690973 0.087852 N\n0.628843 0.319747 0.447755 N\n0.371157 0.680253 0.552245 N\n0.674138 0.435477 0.510847 N\n0.325862 0.564523 0.489153 N\n0.577170 0.945961 0.097914 N\n0.422830 0.054039 0.902086 N\n0.681108 0.978487 0.041215 N\n0.318892 0.021513 0.958785 N\n0.180216 0.783234 0.355014 N\n0.819784 0.216766 0.644986 N\n0.083101 0.733577 0.408484 N\n0.916899 0.266423 0.591516 N\n0.694261 0.431508 0.147194 O\n0.305739 0.568492 0.852806 O\n0.400825 0.308441 0.067307 O\n0.599175 0.691559 0.932693 O\n0.433005 0.596404 0.150717 O\n0.566995 0.403596 0.849283 O\n0.432097 0.407170 0.260757 O\n0.567903 0.592830 0.739243 O\n0.533081 0.951306 0.347086 O\n0.466919 0.048694 0.652914 O\n0.784492 0.985699 0.473174 O\n0.215508 0.014301 0.526826 O\n0.802753 0.804421 0.292370 O\n0.197247 0.195579 0.707630 O\n0.599699 0.729796 0.424713 O\n0.400301 0.270204 0.575287 O\n0.072059 0.255392 0.271789 O\n0.927941 0.744608 0.728211 O\n0.987431 0.269931 0.060255 O\n0.012569 0.730069 0.939745 O\n0.819058 0.446785 0.369359 O\n0.180942 0.553215 0.630641 O\n0.742495 0.146088 0.193893 O\n0.257505 0.853912 0.806107 O\n0.055191 0.565146 0.253074 O\n0.944809 0.434854 0.746926 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Ca",
"Re",
"C",
"N",
"O"
],
"chemical_system": "C-Ca-N-O-Re",
"density": 2.1237140863602795,
"density_atomic": 0.04831418345041888,
"volume": 1283.26705683903,
"volume_molar": 12.46454007896058,
"formula_full": "Ca2 Re4 C10 N20 O26",
"formula_reduced": "CaRe2C5N10O13",
"formula_anonymous": "AB2C5D10E13",
"energy": -485.42482386,
"energy_per_atom": -7.8294326429032255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -460.34282386,
"band_gap": 0.1010999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.93e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.790000Z",
"spacegroup": 2
},
{
"id": "mp-558571",
"created_at": "2022-09-04T14:41:32.819398Z",
"structure_string": "Sc4 Te10 O26\n1.0\n6.697365 0.000000 0.000000\n2.430892 8.367121 0.000000\n0.669688 0.467630 10.589401\nSc Te O\n4 10 26\ndirect\n0.991267 0.240986 0.751871 Sc\n0.008733 0.759014 0.248129 Sc\n0.447940 0.456414 0.809775 Sc\n0.552060 0.543586 0.190225 Sc\n0.454433 0.909021 0.297622 Te\n0.833934 0.204286 0.357869 Te\n0.733847 0.602741 0.516635 Te\n0.711475 0.121011 0.020655 Te\n0.858605 0.636515 0.898800 Te\n0.166066 0.795714 0.642131 Te\n0.288525 0.878989 0.979345 Te\n0.545567 0.090979 0.702378 Te\n0.141395 0.363485 0.101200 Te\n0.266153 0.397259 0.483365 Te\n0.455929 0.187166 0.520186 O\n0.481147 0.675879 0.018284 O\n0.518853 0.324121 0.981716 O\n0.303102 0.231315 0.776975 O\n0.856476 0.498543 0.088815 O\n0.069700 0.269084 0.279312 O\n0.319150 0.744701 0.287359 O\n0.696898 0.768685 0.223025 O\n0.661450 0.493228 0.382316 O\n0.930300 0.730916 0.720688 O\n0.646415 0.006062 0.882568 O\n0.025935 0.352795 0.568320 O\n0.354652 0.716847 0.773906 O\n0.954004 0.169840 0.944508 O\n0.045996 0.830160 0.055492 O\n0.917276 0.987864 0.306481 O\n0.082724 0.012136 0.693519 O\n0.645348 0.283153 0.226094 O\n0.338550 0.506772 0.617684 O\n0.229581 0.517295 0.187024 O\n0.353585 0.993938 0.117432 O\n0.544071 0.812834 0.479814 O\n0.974065 0.647205 0.431680 O\n0.680850 0.255299 0.712641 O\n0.770419 0.482705 0.812976 O\n0.143524 0.501457 0.911185 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sc",
"Te",
"O"
],
"chemical_system": "O-Sc-Te",
"density": 5.237921620933854,
"density_atomic": 0.06740755567477245,
"volume": 593.4052881696489,
"volume_molar": 8.933925432714972,
"formula_full": "Sc4 Te10 O26",
"formula_reduced": "Sc2Te5O13",
"formula_anonymous": "A2B5C13",
"energy": -270.53357386,
"energy_per_atom": -6.7633393465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.67157386,
"band_gap": 2.8993999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.94e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.853000Z",
"spacegroup": 2
},
{
"id": "mp-570844",
"created_at": "2022-09-04T14:41:30.646623Z",
"structure_string": "Ga12 Os4\n1.0\n6.553762 0.000000 0.000000\n0.000000 6.553762 0.000000\n0.000000 0.000000 6.836670\nGa Os\n12 4\ndirect\n0.654615 0.345385 0.735111 Ga\n0.654615 0.345385 0.264889 Ga\n0.845385 0.845385 0.764889 Ga\n0.154615 0.154615 0.764889 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.845385 0.845385 0.235111 Ga\n0.345385 0.654615 0.735111 Ga\n0.154615 0.154615 0.235111 Ga\n0.500000 0.000000 0.000000 Ga\n0.345385 0.654615 0.264889 Ga\n0.000000 0.500000 0.500000 Ga\n0.839690 0.160310 0.000000 Os\n0.660310 0.660310 0.500000 Os\n0.160310 0.839690 0.000000 Os\n0.339690 0.339690 0.500000 Os\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ga",
"Os"
],
"chemical_system": "Ga-Os",
"density": 9.034208569134739,
"density_atomic": 0.05448714260909906,
"volume": 293.64725757023064,
"volume_molar": 11.052406992974403,
"formula_full": "Ga12 Os4",
"formula_reduced": "Ga3Os",
"formula_anonymous": "AB3",
"energy": -85.53854368,
"energy_per_atom": -5.34615898,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.53854368,
"band_gap": 0.6769999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007048,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.902000Z",
"spacegroup": 136
},
{
"id": "mp-1202653",
"created_at": "2022-09-04T14:41:35.874089Z",
"structure_string": "La4 H60 C20 Br12 O20\n1.0\n9.866439 0.000000 0.000000\n0.000000 13.194911 0.000000\n0.000000 0.000000 13.308179\nLa H C Br O\n4 60 20 12 20\ndirect\n0.376083 0.737582 0.895282 La\n0.623917 0.237582 0.104718 La\n0.876083 0.237582 0.604718 La\n0.123917 0.737582 0.395282 La\n0.754469 0.709775 0.764083 H\n0.245531 0.209775 0.235917 H\n0.254469 0.209775 0.735917 H\n0.745531 0.709775 0.264083 H\n0.744002 0.576680 0.791882 H\n0.255998 0.076680 0.208118 H\n0.244002 0.076680 0.708118 H\n0.755998 0.576680 0.291882 H\n0.667861 0.626955 0.679681 H\n0.332139 0.126955 0.320319 H\n0.167861 0.126955 0.820319 H\n0.832139 0.626955 0.179681 H\n0.086854 0.919466 0.842169 H\n0.913146 0.419466 0.157831 H\n0.586854 0.419466 0.657831 H\n0.413146 0.919466 0.342169 H\n0.073803 0.870176 0.716829 H\n0.926197 0.370176 0.283171 H\n0.573803 0.370176 0.783171 H\n0.426197 0.870176 0.216829 H\n0.973474 0.816034 0.812910 H\n0.026526 0.316034 0.187090 H\n0.473474 0.316034 0.687090 H\n0.526526 0.816034 0.312910 H\n0.998007 0.625053 0.916770 H\n0.001993 0.125053 0.083230 H\n0.498007 0.125053 0.583230 H\n0.501993 0.625053 0.416770 H\n0.049619 0.582512 0.037738 H\n0.950381 0.082512 0.962262 H\n0.549619 0.082512 0.462262 H\n0.450381 0.582512 0.537738 H\n0.978971 0.706475 0.025120 H\n0.021029 0.206475 0.974880 H\n0.478971 0.206475 0.474880 H\n0.521029 0.706475 0.525120 H\n0.726995 0.797883 0.024061 H\n0.273005 0.297883 0.975939 H\n0.226995 0.297883 0.475939 H\n0.773005 0.797883 0.524061 H\n0.752336 0.907540 0.941157 H\n0.247664 0.407540 0.058843 H\n0.252336 0.407540 0.558843 H\n0.747664 0.907540 0.441157 H\n0.668231 0.921080 0.057976 H\n0.331769 0.421080 0.942024 H\n0.168231 0.421080 0.442024 H\n0.831769 0.921080 0.557976 H\n0.638959 0.891229 0.731503 H\n0.361041 0.391229 0.268497 H\n0.138959 0.391229 0.768497 H\n0.861041 0.891229 0.231503 H\n0.544353 0.878485 0.614818 H\n0.455647 0.378485 0.385182 H\n0.044353 0.378485 0.885182 H\n0.955647 0.878485 0.114818 H\n0.497294 0.967368 0.712165 H\n0.502706 0.467369 0.287835 H\n0.997294 0.467369 0.787835 H\n0.002706 0.967368 0.212165 H\n0.688418 0.641907 0.759825 C\n0.311582 0.141907 0.240175 C\n0.188418 0.141907 0.740175 C\n0.811582 0.641907 0.259825 C\n0.074753 0.849239 0.797752 C\n0.925247 0.349239 0.202248 C\n0.574753 0.349239 0.702248 C\n0.425247 0.849239 0.297752 C\n0.045417 0.650166 0.988061 C\n0.954583 0.150166 0.011939 C\n0.545417 0.150166 0.511939 C\n0.454583 0.650166 0.488061 C\n0.682047 0.868250 0.993057 C\n0.317953 0.368250 0.006943 C\n0.182047 0.368250 0.506943 C\n0.817953 0.868250 0.493057 C\n0.536229 0.889438 0.696792 C\n0.463771 0.389438 0.303208 C\n0.036229 0.389438 0.803208 C\n0.963771 0.889438 0.196792 C\n0.505956 0.610237 0.082185 Br\n0.494044 0.110237 0.917815 Br\n0.005956 0.110237 0.417815 Br\n0.994044 0.610237 0.582185 Br\n0.334972 0.954484 0.011834 Br\n0.665028 0.454484 0.988166 Br\n0.834972 0.454484 0.488166 Br\n0.165028 0.954484 0.511834 Br\n0.364201 0.539205 0.774006 Br\n0.635799 0.039205 0.225994 Br\n0.864201 0.039205 0.725994 Br\n0.135799 0.539205 0.274006 Br\n0.176603 0.779756 0.813970 O\n0.823397 0.279756 0.186030 O\n0.676603 0.279756 0.686030 O\n0.323397 0.779756 0.313970 O\n0.571010 0.660168 0.813789 O\n0.428990 0.160168 0.186211 O\n0.071010 0.160168 0.686211 O\n0.928990 0.660168 0.313789 O\n0.175169 0.686662 0.972927 O\n0.824831 0.186662 0.027073 O\n0.675169 0.186662 0.527073 O\n0.324831 0.686662 0.472927 O\n0.453039 0.819721 0.741856 O\n0.546961 0.319721 0.258144 O\n0.953039 0.319721 0.758144 O\n0.046961 0.819721 0.241856 O\n0.559211 0.849465 0.948095 O\n0.440789 0.349465 0.051905 O\n0.059211 0.349465 0.551905 O\n0.940789 0.849465 0.448095 O\n",
"nsites": 116,
"nelements": 5,
"elements": [
"La",
"H",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-H-La-O",
"density": 2.046405075734184,
"density_atomic": 0.06695337210902236,
"volume": 1732.5490314530152,
"volume_molar": 8.99452943190666,
"formula_full": "La4 H60 C20 Br12 O20",
"formula_reduced": "LaH15C5Br3O5",
"formula_anonymous": "AB3C5D5E15",
"energy": -592.58005075,
"energy_per_atom": -5.108448713362069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -572.43205075,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5502408,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.757000Z",
"spacegroup": 33
}
]
}