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=total_magnetization&page=108",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=106",
"results": [
{
"id": "mp-759813",
"created_at": "2022-09-04T14:41:13.672381Z",
"structure_string": "Li8 Ti4 V4 O16\n1.0\n1.462476 0.856895 4.850532\n-2.920937 5.194417 -0.036553\n-6.173440 -6.853961 4.933557\nLi Ti V O\n8 4 4 16\ndirect\n0.999987 0.500002 0.500004 Li\n0.500007 0.749999 0.999997 Li\n0.999987 0.000002 0.500004 Li\n0.500012 0.249998 0.999996 Li\n0.500014 0.250008 0.499996 Li\n0.999990 0.500012 0.000006 Li\n0.500013 0.750006 0.499996 Li\n0.999991 0.000012 0.000006 Li\n0.249985 0.624972 0.250011 Ti\n0.750026 0.874959 0.749983 Ti\n0.249984 0.124967 0.250011 Ti\n0.750025 0.374953 0.749983 Ti\n0.749981 0.375008 0.249993 V\n0.250021 0.625012 0.750000 V\n0.749980 0.875008 0.249993 V\n0.250022 0.125012 0.750001 V\n0.895171 0.684019 0.368009 O\n0.395247 0.934019 0.868014 O\n0.895170 0.184011 0.368009 O\n0.395247 0.434014 0.868014 O\n0.604763 0.065999 0.131989 O\n0.104825 0.315996 0.631986 O\n0.604763 0.566004 0.131989 O\n0.104825 0.816005 0.631987 O\n0.364843 0.432249 0.364533 O\n0.864838 0.682251 0.864536 O\n0.364825 0.932251 0.364537 O\n0.864822 0.182251 0.864537 O\n0.135166 0.317749 0.135472 O\n0.635161 0.567749 0.635472 O\n0.135183 0.817748 0.135470 O\n0.635179 0.067746 0.635467 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.8821285635272407,
"density_atomic": 0.10585308084044974,
"volume": 302.3057972987387,
"volume_molar": 5.689150199678226,
"formula_full": "Li8 Ti4 V4 O16",
"formula_reduced": "Li2TiVO4",
"formula_anonymous": "ABC2D4",
"energy": -250.38095769,
"energy_per_atom": -7.8244049278125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.58895769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.718000Z",
"spacegroup": 10
},
{
"id": "mp-23476",
"created_at": "2022-09-04T14:40:11.350526Z",
"structure_string": "Cd28 P16 Cl24\n1.0\n12.131777 0.000000 0.000000\n0.000000 12.131777 0.000000\n0.000000 0.000000 12.131777\nCd P Cl\n28 16 24\ndirect\n0.000000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.015190 0.274694 0.232109 Cd\n0.515190 0.225306 0.767891 Cd\n0.984810 0.774694 0.267891 Cd\n0.225306 0.767891 0.515190 Cd\n0.267891 0.984810 0.774694 Cd\n0.767891 0.515190 0.225306 Cd\n0.274694 0.232109 0.015190 Cd\n0.232109 0.015190 0.274694 Cd\n0.774694 0.267891 0.984810 Cd\n0.725306 0.732109 0.484810 Cd\n0.732109 0.484810 0.725306 Cd\n0.484810 0.725306 0.732109 Cd\n0.984810 0.725306 0.767891 Cd\n0.484810 0.774694 0.232109 Cd\n0.015190 0.225306 0.732109 Cd\n0.774694 0.232109 0.484810 Cd\n0.732109 0.015190 0.225306 Cd\n0.232109 0.484810 0.774694 Cd\n0.725306 0.767891 0.984810 Cd\n0.767891 0.984810 0.725306 Cd\n0.225306 0.732109 0.015190 Cd\n0.274694 0.267891 0.515190 Cd\n0.267891 0.515190 0.274694 Cd\n0.515190 0.274694 0.267891 Cd\n0.213207 0.286793 0.713207 P\n0.286793 0.713207 0.213207 P\n0.713207 0.213207 0.286793 P\n0.786793 0.786793 0.786793 P\n0.786793 0.713207 0.286793 P\n0.713207 0.286793 0.786793 P\n0.286793 0.786793 0.713207 P\n0.213207 0.213207 0.213207 P\n0.317736 0.182264 0.817736 P\n0.182264 0.817736 0.317736 P\n0.817736 0.317736 0.182264 P\n0.682264 0.682264 0.682264 P\n0.682264 0.817736 0.182264 P\n0.817736 0.182264 0.682264 P\n0.182264 0.682264 0.817736 P\n0.317736 0.317736 0.317736 P\n0.962444 0.021228 0.217807 Cl\n0.462444 0.478772 0.782193 Cl\n0.037556 0.521228 0.282193 Cl\n0.478772 0.782193 0.462444 Cl\n0.282193 0.037556 0.521228 Cl\n0.782193 0.462444 0.478772 Cl\n0.021228 0.217807 0.962444 Cl\n0.217807 0.962444 0.021228 Cl\n0.521228 0.282193 0.037556 Cl\n0.978772 0.717807 0.537556 Cl\n0.717807 0.537556 0.978772 Cl\n0.537556 0.978772 0.717807 Cl\n0.037556 0.978772 0.782193 Cl\n0.537556 0.521228 0.217807 Cl\n0.962444 0.478772 0.717807 Cl\n0.521228 0.217807 0.537556 Cl\n0.717807 0.962444 0.478772 Cl\n0.217807 0.537556 0.521228 Cl\n0.978772 0.782193 0.037556 Cl\n0.782193 0.037556 0.978772 Cl\n0.478772 0.717807 0.962444 Cl\n0.021228 0.282193 0.462444 Cl\n0.282193 0.462444 0.021228 Cl\n0.462444 0.021228 0.282193 Cl\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Cd",
"P",
"Cl"
],
"chemical_system": "Cd-Cl-P",
"density": 4.1793145828275025,
"density_atomic": 0.03808339493325842,
"volume": 1785.5550987292695,
"volume_molar": 15.813035498946114,
"formula_full": "Cd28 P16 Cl24",
"formula_reduced": "Cd7(P2Cl3)2",
"formula_anonymous": "A4B6C7",
"energy": -215.23751791,
"energy_per_atom": -3.1652576163235295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.50151791,
"band_gap": 1.7926,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.459000Z",
"spacegroup": 205
},
{
"id": "mp-865272",
"created_at": "2022-09-04T14:41:01.982881Z",
"structure_string": "Tl4 Co2 P8 H16 O32\n1.0\n-4.606670 1.112999 7.369829\n2.174784 -6.443886 7.320958\n7.429789 7.283437 -0.029370\nTl Co P H O\n4 2 8 16 32\ndirect\n0.703105 0.092809 0.798506 Tl\n0.202856 0.592597 0.298851 Tl\n0.797140 0.407410 0.701158 Tl\n0.296890 0.907188 0.201494 Tl\n0.500000 0.499999 0.000000 Co\n0.999998 0.000001 0.500000 Co\n0.316904 0.414812 0.670692 P\n0.816910 0.914814 0.170775 P\n0.183090 0.085186 0.829224 P\n0.683095 0.585190 0.329309 P\n0.094519 0.648000 0.856478 P\n0.594523 0.147889 0.356567 P\n0.405476 0.852110 0.643432 P\n0.905481 0.352001 0.143523 P\n0.359940 0.600156 0.626235 H\n0.859913 0.100180 0.126377 H\n0.140086 0.899823 0.873625 H\n0.640064 0.399845 0.373766 H\n0.374291 0.286517 0.989179 H\n0.874417 0.786458 0.489050 H\n0.125582 0.213542 0.510949 H\n0.625710 0.713483 0.010821 H\n0.377686 0.198703 0.460810 H\n0.877852 0.698652 0.960867 H\n0.122145 0.301350 0.039131 H\n0.622313 0.801298 0.539187 H\n0.509721 0.296250 0.130267 H\n0.009914 0.796124 0.630079 H\n0.990087 0.203874 0.369918 H\n0.490280 0.703749 0.869734 H\n0.475690 0.315155 0.035412 O\n0.975997 0.814869 0.535171 O\n0.024003 0.185130 0.464827 O\n0.524313 0.684844 0.964588 O\n0.470644 0.399881 0.787663 O\n0.970738 0.899922 0.287713 O\n0.029263 0.100077 0.712287 O\n0.529353 0.600119 0.212339 O\n0.313094 0.513711 0.575764 O\n0.812861 0.013868 0.075906 O\n0.187137 0.986136 0.924095 O\n0.686908 0.486289 0.424237 O\n0.300337 0.269064 0.581545 O\n0.800478 0.769043 0.081625 O\n0.199524 0.230956 0.918376 O\n0.699662 0.730938 0.418454 O\n0.142274 0.501280 0.732494 O\n0.642366 0.001073 0.232701 O\n0.357638 0.998926 0.767300 O\n0.857723 0.498724 0.267505 O\n0.230894 0.624341 0.984906 O\n0.730784 0.124208 0.485069 O\n0.269215 0.875793 0.514930 O\n0.769106 0.375660 0.015094 O\n0.923121 0.642177 0.868877 O\n0.422947 0.142274 0.368810 O\n0.577051 0.857726 0.631187 O\n0.076878 0.357822 0.131122 O\n0.061817 0.785335 0.801628 O\n0.562104 0.285147 0.301720 O\n0.437898 0.714849 0.698275 O\n0.938185 0.214666 0.198373 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Tl",
"Co",
"P",
"H",
"O"
],
"chemical_system": "Co-H-O-P-Tl",
"density": 3.666892143614383,
"density_atomic": 0.0800046455621033,
"volume": 774.9549987303268,
"volume_molar": 7.527238846805886,
"formula_full": "Tl4 Co2 P8 H16 O32",
"formula_reduced": "Tl2CoP4(HO2)8",
"formula_anonymous": "AB2C4D8E16",
"energy": -400.52868184,
"energy_per_atom": -6.46014002967742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.26868184,
"band_gap": 3.4811,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.458000Z",
"spacegroup": 2
},
{
"id": "mp-1217749",
"created_at": "2022-09-04T14:39:32.782562Z",
"structure_string": "Tb18 Al10 S42\n1.0\n7.758983 -8.423149 0.000000\n7.758983 8.423149 0.000000\n-1.385185 0.000000 11.368048\nTb Al S\n18 10 42\ndirect\n0.115874 0.879954 0.740846 Tb\n0.455826 0.222002 0.075836 Tb\n0.772680 0.548017 0.401668 Tb\n0.401668 0.772680 0.548017 Tb\n0.740846 0.115874 0.879954 Tb\n0.075836 0.455826 0.222002 Tb\n0.222002 0.075836 0.455826 Tb\n0.548017 0.401668 0.772680 Tb\n0.879954 0.740846 0.115874 Tb\n0.208843 0.440051 0.583855 Tb\n0.546940 0.780682 0.927398 Tb\n0.875070 0.104173 0.245787 Tb\n0.927398 0.546940 0.780682 Tb\n0.245787 0.875070 0.104173 Tb\n0.583855 0.208843 0.440051 Tb\n0.104173 0.245787 0.875070 Tb\n0.440051 0.583855 0.208843 Tb\n0.780682 0.927398 0.546940 Tb\n0.721450 0.388561 0.050874 Al\n0.050874 0.721450 0.388561 Al\n0.388561 0.050874 0.721450 Al\n0.885748 0.223967 0.551193 Al\n0.223967 0.551193 0.885748 Al\n0.551193 0.885748 0.223967 Al\n0.855522 0.855522 0.855522 Al\n0.172160 0.172160 0.172160 Al\n0.671798 0.671798 0.671798 Al\n0.355576 0.355576 0.355576 Al\n0.843385 0.510911 0.175439 S\n0.175439 0.843385 0.510911 S\n0.510911 0.175439 0.843385 S\n0.676125 0.010417 0.343142 S\n0.010417 0.343142 0.676125 S\n0.343142 0.676125 0.010417 S\n0.540170 0.447065 0.014215 S\n0.870441 0.780918 0.356753 S\n0.204538 0.106238 0.694062 S\n0.694062 0.204538 0.106238 S\n0.014215 0.540170 0.447065 S\n0.356753 0.870441 0.780918 S\n0.780918 0.356753 0.870441 S\n0.106238 0.694062 0.204538 S\n0.447065 0.014215 0.540170 S\n0.965872 0.064962 0.476289 S\n0.298241 0.388320 0.812390 S\n0.630683 0.722440 0.155414 S\n0.812390 0.298241 0.388320 S\n0.155414 0.630683 0.722440 S\n0.476289 0.965872 0.064962 S\n0.722440 0.155414 0.630683 S\n0.064962 0.476289 0.965872 S\n0.388320 0.812390 0.298241 S\n0.554543 0.405738 0.310838 S\n0.891581 0.755376 0.664173 S\n0.236671 0.095935 0.997660 S\n0.997660 0.236671 0.095935 S\n0.310838 0.554543 0.405738 S\n0.664173 0.891581 0.755376 S\n0.755376 0.664173 0.891581 S\n0.095935 0.997660 0.236671 S\n0.405738 0.310838 0.554543 S\n0.149089 0.285614 0.375957 S\n0.483592 0.622934 0.723130 S\n0.792613 0.942924 0.036203 S\n0.723130 0.483592 0.622934 S\n0.036203 0.792613 0.942924 S\n0.375957 0.149089 0.285614 S\n0.942924 0.036203 0.792613 S\n0.285614 0.375957 0.149089 S\n0.622934 0.723130 0.483592 S\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Tb",
"Al",
"S"
],
"chemical_system": "Al-S-Tb",
"density": 5.00334647567823,
"density_atomic": 0.047108889011076266,
"volume": 1485.91914327552,
"volume_molar": 12.78344891254827,
"formula_full": "Tb18 Al10 S42",
"formula_reduced": "Tb9Al5S21",
"formula_anonymous": "A5B9C21",
"energy": -436.20915359,
"energy_per_atom": -6.231559337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.08315359,
"band_gap": 2.4122000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.451000Z",
"spacegroup": 146
},
{
"id": "mp-1522429",
"created_at": "2022-09-04T14:42:10.060757Z",
"structure_string": "K1 La1 Dy1 Sb1 O6\n1.0\n0.000000 -4.186829 -4.186829\n4.186829 0.000000 -4.186829\n4.186829 -4.186829 0.000000\nK La Dy Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Sb\n0.737391 0.262609 0.262609 O\n0.262609 0.737391 0.737391 O\n0.737391 0.262609 0.737391 O\n0.262609 0.737391 0.262609 O\n0.737391 0.737391 0.262609 O\n0.262609 0.262609 0.737391 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Dy",
"Sb",
"O"
],
"chemical_system": "Dy-K-La-O-Sb",
"density": 6.315388535300789,
"density_atomic": 0.068126226391567,
"volume": 146.78634836638844,
"volume_molar": 8.839680515087872,
"formula_full": "K1 La1 Dy1 Sb1 O6",
"formula_reduced": "KLaDySbO6",
"formula_anonymous": "ABCDE6",
"energy": -73.40927449,
"energy_per_atom": -7.3409274490000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.28727449,
"band_gap": 2.394,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.598000Z",
"spacegroup": 216
},
{
"id": "mp-558713",
"created_at": "2022-09-04T14:41:22.892820Z",
"structure_string": "Li3 Al3 Si3 O12\n1.0\n2.675361 -4.633862 0.000000\n2.675361 4.633862 0.000000\n0.000000 0.000000 11.094602\nLi Al Si O\n3 3 3 12\ndirect\n0.000000 0.000000 0.833333 Li\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.833333 Al\n0.000000 0.500000 0.166667 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.666667 Si\n0.500000 0.000000 0.000000 Si\n0.500000 0.500000 0.333333 Si\n0.785692 0.185513 0.084453 O\n0.600179 0.785692 0.417786 O\n0.185513 0.785692 0.582214 O\n0.399821 0.214308 0.417786 O\n0.785692 0.600179 0.248880 O\n0.814487 0.600179 0.751120 O\n0.185513 0.399821 0.751120 O\n0.399821 0.185513 0.915547 O\n0.214308 0.399821 0.248880 O\n0.214308 0.814487 0.084453 O\n0.814487 0.214308 0.582214 O\n0.600179 0.814487 0.915547 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Li-O-Si",
"density": 2.2818816769420787,
"density_atomic": 0.0763399873969707,
"volume": 275.08519081617396,
"volume_molar": 7.888579714697422,
"formula_full": "Li3 Al3 Si3 O12",
"formula_reduced": "LiAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -159.62542839,
"energy_per_atom": -7.601210875714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.38142839,
"band_gap": 4.5135000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.226000Z",
"spacegroup": 180
},
{
"id": "mp-551403",
"created_at": "2022-09-04T14:40:11.004597Z",
"structure_string": "Ba4 Fe4 S4 O2 F4\n1.0\n4.103571 0.002494 -0.847988\n-0.177284 4.099419 -0.848190\n3.843178 4.016963 18.614128\nBa Fe S O F\n4 4 4 2 4\ndirect\n0.999999 0.999997 0.333368 Ba\n0.499998 0.499997 0.833368 Ba\n0.499993 0.499998 0.166633 Ba\n0.999992 0.999998 0.666633 Ba\n0.500035 0.000000 0.999992 Fe\n0.499997 0.000015 0.500003 Fe\n0.000036 0.500000 0.499992 Fe\n0.999996 0.500016 0.000003 Fe\n0.500060 0.500066 0.412633 S\n0.000059 0.000066 0.912634 S\n0.999934 0.999932 0.087367 S\n0.499933 0.499932 0.587367 S\n0.499993 0.499999 0.999999 O\n0.999993 0.999999 0.499999 O\n0.499984 0.000009 0.250009 F\n0.999984 0.500008 0.750009 F\n0.000007 0.499986 0.249996 F\n0.500007 0.999986 0.749996 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Ba",
"Fe",
"S",
"O",
"F"
],
"chemical_system": "Ba-F-Fe-O-S",
"density": 4.912043456610995,
"density_atomic": 0.05277400939619462,
"volume": 341.0769847874762,
"volume_molar": 11.41118673548089,
"formula_full": "Ba4 Fe4 S4 O2 F4",
"formula_reduced": "Ba2Fe2S2OF2",
"formula_anonymous": "AB2C2D2E2",
"energy": -118.43107061,
"energy_per_atom": -6.5795039227777785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.17307061,
"band_gap": 1.8181000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.358000Z",
"spacegroup": 139
},
{
"id": "mp-1518397",
"created_at": "2022-09-04T14:41:45.411145Z",
"structure_string": "Ba1 Li1 Hf1 Bi1 O6\n1.0\n0.000000 -4.186790 -4.186790\n4.186790 0.000000 -4.186790\n4.186790 -4.186790 0.000000\nBa Li Hf Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Bi\n0.747112 0.252888 0.252888 O\n0.252888 0.747112 0.747112 O\n0.747112 0.252888 0.747112 O\n0.252888 0.747112 0.252888 O\n0.747112 0.747112 0.252888 O\n0.252888 0.252888 0.747112 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Hf",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Hf-Li-O",
"density": 7.101527492390601,
"density_atomic": 0.06812813019919428,
"volume": 146.78224649292173,
"volume_molar": 8.83943349449391,
"formula_full": "Ba1 Li1 Hf1 Bi1 O6",
"formula_reduced": "BaLiHfBiO6",
"formula_anonymous": "ABCDE6",
"energy": -73.12297257,
"energy_per_atom": -7.312297257,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.00097257,
"band_gap": 1.1166,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.635000Z",
"spacegroup": 216
},
{
"id": "mp-1233057",
"created_at": "2022-09-04T14:39:45.613115Z",
"structure_string": "Ca1 Hf8 N8 O4\n1.0\n5.586934 -0.073007 -0.575447\n2.854254 -4.792409 -0.657671\n3.754969 0.768681 -10.682338\nCa Hf N O\n1 8 8 4\ndirect\n0.735924 0.385730 0.636988 Ca\n0.057405 0.404418 0.271973 Hf\n0.189863 0.061494 0.798354 Hf\n0.346501 0.462297 0.959364 Hf\n0.520463 0.070166 0.504214 Hf\n0.255782 0.742278 0.462432 Hf\n0.769470 0.079019 0.210751 Hf\n0.591989 0.725076 0.059987 Hf\n0.943058 0.730574 0.765642 Hf\n0.365181 0.060540 0.359469 N\n0.499247 0.400070 0.123283 N\n0.181255 0.385324 0.637983 N\n0.662794 0.368200 0.374351 N\n0.492473 0.771039 0.890917 N\n0.907465 0.711177 0.124766 N\n0.323710 0.826561 0.619423 N\n0.758249 0.131812 0.849335 N\n0.185981 0.084382 0.142624 O\n0.973630 0.732729 0.373363 O\n0.040018 0.418935 0.913053 O\n0.804262 0.955225 0.603249 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"Hf",
"N",
"O"
],
"chemical_system": "Ca-Hf-N-O",
"density": 9.920842109040972,
"density_atomic": 0.07631394856306957,
"volume": 275.17905173841945,
"volume_molar": 7.89127135129564,
"formula_full": "Ca1 Hf8 N8 O4",
"formula_reduced": "CaHf8(N2O)4",
"formula_anonymous": "AB4C8D8",
"energy": -216.91390857,
"energy_per_atom": -10.32923374142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.27790857,
"band_gap": 0.2834000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.238000Z",
"spacegroup": 1
},
{
"id": "mp-3595",
"created_at": "2022-09-04T14:41:51.566398Z",
"structure_string": "Zn2 Si2 As4\n1.0\n-2.839660 2.839660 5.529993\n2.839660 -2.839660 5.529993\n2.839660 2.839660 -5.529993\nZn Si As\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 Zn\n0.500000 0.500000 0.000000 Si\n0.250000 0.750000 0.500000 Si\n0.875000 0.861920 0.486920 As\n0.138080 0.625000 0.013080 As\n0.611920 0.125000 0.986920 As\n0.375000 0.388080 0.513080 As\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Zn",
"Si",
"As"
],
"chemical_system": "As-Si-Zn",
"density": 4.530761810404417,
"density_atomic": 0.04485106151938958,
"volume": 178.36813063034234,
"volume_molar": 13.426974871924864,
"formula_full": "Zn2 Si2 As4",
"formula_reduced": "ZnSiAs2",
"formula_anonymous": "ABC2",
"energy": -33.58097803,
"energy_per_atom": -4.19762225375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.58097803,
"band_gap": 0.8866,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.453000Z",
"spacegroup": 122
},
{
"id": "mp-1113900",
"created_at": "2022-09-04T14:41:20.920151Z",
"structure_string": "Na2 Li1 Sc1 F6\n1.0\n0.000000 4.017450 4.017450\n4.017450 0.000000 4.017450\n4.017450 4.017450 0.000000\nNa Li Sc F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sc\n0.250423 0.250423 0.749577 F\n0.250423 0.749577 0.749577 F\n0.749577 0.749577 0.250423 F\n0.250423 0.749577 0.250423 F\n0.749577 0.250423 0.749577 F\n0.749577 0.250423 0.250423 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"Sc",
"F"
],
"chemical_system": "F-Li-Na-Sc",
"density": 2.7128807931583547,
"density_atomic": 0.0771113955931507,
"volume": 129.68251868713728,
"volume_molar": 7.80966381645271,
"formula_full": "Na2 Li1 Sc1 F6",
"formula_reduced": "Na2LiScF6",
"formula_anonymous": "ABC2D6",
"energy": -57.23474702,
"energy_per_atom": -5.723474702,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.46274702,
"band_gap": 6.059800000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.265000Z",
"spacegroup": 225
},
{
"id": "mp-1523148",
"created_at": "2022-09-04T14:45:36.441868Z",
"structure_string": "Ba2 La1 Sb1 O6\n1.0\n-0.000000 -4.367762 -4.367762\n4.367762 0.000000 -4.367762\n4.367762 -4.367762 -0.000000\nBa La Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n-0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Sb\n0.730835 0.269165 0.269165 O\n0.269165 0.730835 0.730835 O\n0.730835 0.269165 0.730835 O\n0.269165 0.730835 0.269165 O\n0.730835 0.730835 0.269165 O\n0.269165 0.269165 0.730835 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"La",
"Sb",
"O"
],
"chemical_system": "Ba-La-O-Sb",
"density": 6.2905542465080675,
"density_atomic": 0.06000578307017491,
"volume": 166.650604131027,
"volume_molar": 10.035933958160822,
"formula_full": "Ba2 La1 Sb1 O6",
"formula_reduced": "Ba2LaSbO6",
"formula_anonymous": "ABC2D6",
"energy": -72.82915586,
"energy_per_atom": -7.282915586,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.70715586,
"band_gap": 3.8803,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.757000Z",
"spacegroup": 225
}
]
}