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=12112",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=12110",
"results": [
{
"id": "mp-707836",
"created_at": "2022-09-04T14:40:24.080885Z",
"structure_string": "Na12 H24 Ir4\n1.0\n5.260954 0.000000 0.000000\n0.000000 9.335195 0.000000\n0.000000 0.000000 9.653797\nNa H Ir\n12 24 4\ndirect\n0.250000 0.547015 0.871824 Na\n0.250000 0.047015 0.628176 Na\n0.750000 0.452985 0.128176 Na\n0.750000 0.952985 0.371824 Na\n0.250000 0.894531 0.963918 Na\n0.250000 0.394531 0.536082 Na\n0.750000 0.105469 0.036082 Na\n0.750000 0.605469 0.463918 Na\n0.250000 0.717155 0.248838 Na\n0.250000 0.217155 0.251162 Na\n0.750000 0.282845 0.751162 Na\n0.750000 0.782845 0.748838 Na\n0.477459 0.831209 0.530925 H\n0.022541 0.331209 0.969075 H\n0.977459 0.168791 0.469075 H\n0.522541 0.668791 0.030925 H\n0.522541 0.168791 0.469075 H\n0.977459 0.668791 0.030925 H\n0.022541 0.831209 0.530925 H\n0.477459 0.331209 0.969075 H\n0.469842 0.610063 0.662488 H\n0.030158 0.110063 0.837512 H\n0.969842 0.389937 0.337512 H\n0.530158 0.889937 0.162488 H\n0.530158 0.389937 0.337512 H\n0.969842 0.889937 0.162488 H\n0.030158 0.610063 0.662488 H\n0.469842 0.110063 0.837512 H\n0.250000 0.622785 0.452836 H\n0.250000 0.122785 0.047164 H\n0.750000 0.377215 0.547164 H\n0.750000 0.877215 0.952836 H\n0.250000 0.819152 0.744063 H\n0.250000 0.319152 0.755937 H\n0.750000 0.180848 0.255937 H\n0.750000 0.680848 0.244063 H\n0.250000 0.722571 0.596943 Ir\n0.250000 0.222571 0.903057 Ir\n0.750000 0.277429 0.403057 Ir\n0.750000 0.777429 0.096943 Ir\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Na",
"H",
"Ir"
],
"chemical_system": "H-Ir-Na",
"density": 3.743817373902067,
"density_atomic": 0.08436725721187902,
"volume": 474.11758212720406,
"volume_molar": 7.138007040902208,
"formula_full": "Na12 H24 Ir4",
"formula_reduced": "Na3H6Ir",
"formula_anonymous": "AB3C6",
"energy": -151.739011,
"energy_per_atom": -3.793475275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.443011,
"band_gap": 3.3028000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004466,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.592000Z",
"spacegroup": 62
},
{
"id": "mp-1929",
"created_at": "2022-09-04T14:40:27.166949Z",
"structure_string": "Nd1 B6\n1.0\n4.135696 0.000000 0.000000\n0.000000 4.135696 0.000000\n0.000000 0.000000 4.135696\nNd B\n1 6\ndirect\n0.000000 0.000000 0.000000 Nd\n0.800245 0.500000 0.500000 B\n0.199755 0.500000 0.500000 B\n0.500000 0.500000 0.800245 B\n0.500000 0.500000 0.199755 B\n0.500000 0.199755 0.500000 B\n0.500000 0.800245 0.500000 B\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Nd",
"B"
],
"chemical_system": "B-Nd",
"density": 4.908783997892283,
"density_atomic": 0.09895829783734272,
"volume": 70.73686747831765,
"volume_molar": 6.085533898227073,
"formula_full": "Nd1 B6",
"formula_reduced": "NdB6",
"formula_anonymous": "AB6",
"energy": -48.17173791,
"energy_per_atom": -6.881676844285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.17173791,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004359,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.626000Z",
"spacegroup": 221
},
{
"id": "mp-1102476",
"created_at": "2022-09-04T14:40:24.092202Z",
"structure_string": "Tb4 As4 Se4\n1.0\n3.922401 0.000000 0.000000\n0.000000 3.947438 0.000000\n0.000000 0.000000 17.633430\nTb As Se\n4 4 4\ndirect\n0.750000 0.730114 0.639361 Tb\n0.250000 0.269886 0.360639 Tb\n0.750000 0.769886 0.139361 Tb\n0.250000 0.230114 0.860639 Tb\n0.250000 0.713257 0.997981 As\n0.750000 0.286743 0.002019 As\n0.250000 0.786743 0.497981 As\n0.750000 0.213257 0.502019 As\n0.750000 0.731295 0.812278 Se\n0.250000 0.268705 0.187722 Se\n0.750000 0.768705 0.312278 Se\n0.250000 0.231295 0.687722 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tb",
"As",
"Se"
],
"chemical_system": "As-Se-Tb",
"density": 7.609942510501398,
"density_atomic": 0.04395184792689335,
"volume": 273.02606297601005,
"volume_molar": 13.70167818658464,
"formula_full": "Tb4 As4 Se4",
"formula_reduced": "TbAsSe",
"formula_anonymous": "ABC",
"energy": -70.38483755,
"energy_per_atom": -5.865403129166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.49683755,
"band_gap": 0.0750999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000243,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.786000Z",
"spacegroup": 62
},
{
"id": "mp-22977",
"created_at": "2022-09-04T14:40:27.172495Z",
"structure_string": "Cs2 V2 Cl6\n1.0\n3.682764 -6.378735 0.000000\n3.682764 6.378735 0.000000\n0.000000 0.000000 6.279686\nCs V Cl\n2 2 6\ndirect\n0.666667 0.333333 0.250000 Cs\n0.333333 0.666667 0.750000 Cs\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.847619 0.695237 0.750000 Cl\n0.152381 0.847619 0.250000 Cl\n0.695237 0.847619 0.250000 Cl\n0.304763 0.152381 0.750000 Cl\n0.152381 0.304763 0.250000 Cl\n0.847619 0.152381 0.750000 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"V",
"Cl"
],
"chemical_system": "Cl-Cs-V",
"density": 3.2666983638410283,
"density_atomic": 0.033894062553702524,
"volume": 295.03692524777085,
"volume_molar": 17.76753893239674,
"formula_full": "Cs2 V2 Cl6",
"formula_reduced": "CsVCl3",
"formula_anonymous": "ABC3",
"energy": -50.07628926,
"energy_per_atom": -5.007628926000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.39228926,
"band_gap": 0.4834999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9997268,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.568000Z",
"spacegroup": 194
},
{
"id": "mp-1190264",
"created_at": "2022-09-04T14:40:27.172457Z",
"structure_string": "Ce10 Cu2 Sn6\n1.0\n0.000000 0.000000 -6.449206\n-4.739727 -8.209448 0.000000\n-4.737668 8.208260 0.000000\nCe Cu Sn\n10 2 6\ndirect\n0.749867 0.264707 0.000000 Ce\n0.750083 0.735260 0.735247 Ce\n0.750083 0.000012 0.264753 Ce\n0.249867 0.735293 0.000000 Ce\n0.250083 0.264740 0.264753 Ce\n0.250083 0.999988 0.735247 Ce\n0.500020 0.333305 0.666566 Ce\n0.500020 0.666739 0.333434 Ce\n0.000020 0.666695 0.333434 Ce\n0.000020 0.333261 0.666566 Ce\n0.499846 0.999958 0.000000 Cu\n0.999846 0.000042 0.000000 Cu\n0.750121 0.615516 0.000000 Sn\n0.749980 0.384465 0.384371 Sn\n0.749980 0.000095 0.615629 Sn\n0.250121 0.384484 0.000000 Sn\n0.249980 0.615535 0.615629 Sn\n0.249980 0.999905 0.384371 Sn\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ce",
"Cu",
"Sn"
],
"chemical_system": "Ce-Cu-Sn",
"density": 7.415127383946015,
"density_atomic": 0.0358752345779864,
"volume": 501.73887952902976,
"volume_molar": 16.786345318269444,
"formula_full": "Ce10 Cu2 Sn6",
"formula_reduced": "Ce5CuSn3",
"formula_anonymous": "AB3C5",
"energy": -100.19919261,
"energy_per_atom": -5.566621811666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.19919261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.2709726,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.728000Z",
"spacegroup": 193
},
{
"id": "mp-9262",
"created_at": "2022-09-04T14:40:29.411676Z",
"structure_string": "Cs2 Pt1 F6\n1.0\n0.000000 4.624815 4.624815\n4.624815 0.000000 4.624815\n4.624815 4.624815 0.000000\nCs Pt F\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Pt\n0.786022 0.786022 0.213978 F\n0.786022 0.213978 0.786022 F\n0.213978 0.786022 0.213978 F\n0.213978 0.213978 0.786022 F\n0.213978 0.786022 0.786022 F\n0.786022 0.213978 0.213978 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Cs",
"Pt",
"F"
],
"chemical_system": "Cs-F-Pt",
"density": 4.825221208980314,
"density_atomic": 0.04549141219907754,
"volume": 197.8395386059811,
"volume_molar": 13.237972770874135,
"formula_full": "Cs2 Pt1 F6",
"formula_reduced": "Cs2PtF6",
"formula_anonymous": "AB2C6",
"energy": -41.49928417,
"energy_per_atom": -4.611031574444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.72728417,
"band_gap": 2.814,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002822,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.321000Z",
"spacegroup": 225
},
{
"id": "mp-1194266",
"created_at": "2022-09-04T14:40:24.098700Z",
"structure_string": "K12 Sb4 S12\n1.0\n9.602462 0.000000 0.000000\n0.000000 9.602462 0.000000\n0.000000 0.000000 9.602462\nK Sb S\n12 4 12\ndirect\n0.440391 0.940391 0.559609 K\n0.940391 0.559609 0.440391 K\n0.559609 0.440391 0.940391 K\n0.059609 0.059609 0.059609 K\n0.935610 0.435610 0.064390 K\n0.435610 0.064390 0.935610 K\n0.064390 0.935610 0.435610 K\n0.564390 0.564390 0.564390 K\n0.677427 0.177427 0.322573 K\n0.177427 0.322573 0.677427 K\n0.322573 0.677427 0.177427 K\n0.822573 0.822573 0.822573 K\n0.221509 0.721509 0.778491 Sb\n0.721509 0.778491 0.221509 Sb\n0.778491 0.221509 0.721509 Sb\n0.278491 0.278491 0.278491 Sb\n0.151219 0.966300 0.753946 S\n0.246054 0.651219 0.533700 S\n0.466300 0.746054 0.848781 S\n0.651219 0.533700 0.246054 S\n0.746054 0.848781 0.466300 S\n0.966300 0.753946 0.151219 S\n0.848781 0.466300 0.746054 S\n0.753946 0.151219 0.966300 S\n0.533700 0.246054 0.651219 S\n0.348781 0.033700 0.253946 S\n0.253946 0.348781 0.033700 S\n0.033700 0.253946 0.348781 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Sb",
"S"
],
"chemical_system": "K-S-Sb",
"density": 2.514953468481409,
"density_atomic": 0.03162352220864328,
"volume": 885.4168683445102,
"volume_molar": 19.04323218731796,
"formula_full": "K12 Sb4 S12",
"formula_reduced": "K3SbS3",
"formula_anonymous": "AB3C3",
"energy": -112.99430947000002,
"energy_per_atom": -4.0355110525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.95830947,
"band_gap": 2.6955,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012675,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.195000Z",
"spacegroup": 198
},
{
"id": "mp-573109",
"created_at": "2022-09-04T14:40:24.107850Z",
"structure_string": "Sm8 Se20 O52\n1.0\n10.480366 0.000000 0.000000\n0.000000 10.358264 0.000000\n0.000000 4.891242 12.167874\nSm Se O\n8 20 52\ndirect\n0.254351 0.176183 0.091692 Sm\n0.819628 0.062473 0.083836 Sm\n0.180372 0.937527 0.916164 Sm\n0.745649 0.823817 0.908308 Sm\n0.680372 0.062473 0.583836 Sm\n0.754351 0.823817 0.408308 Sm\n0.245649 0.176183 0.591692 Sm\n0.319628 0.937527 0.416164 Sm\n0.920931 0.098455 0.774384 Se\n0.424473 0.647050 0.036067 Se\n0.575527 0.352950 0.963933 Se\n0.268166 0.340851 0.307479 Se\n0.768166 0.659149 0.192521 Se\n0.924473 0.352950 0.463933 Se\n0.420931 0.901545 0.725616 Se\n0.428980 0.848461 0.178682 Se\n0.516460 0.405560 0.402909 Se\n0.231834 0.340851 0.807479 Se\n0.928980 0.151539 0.321318 Se\n0.016460 0.594440 0.097091 Se\n0.983540 0.405560 0.902909 Se\n0.579069 0.098455 0.274384 Se\n0.731834 0.659149 0.692521 Se\n0.079069 0.901545 0.225616 Se\n0.075527 0.647050 0.536067 Se\n0.483540 0.594440 0.597091 Se\n0.571020 0.151539 0.821318 Se\n0.071020 0.848461 0.678682 Se\n0.268696 0.327188 0.687774 O\n0.235854 0.172576 0.904829 O\n0.366841 0.796206 0.941485 O\n0.423490 0.084579 0.232581 O\n0.333603 0.020425 0.764201 O\n0.833603 0.979575 0.735799 O\n0.556732 0.980299 0.410002 O\n0.666397 0.979575 0.235799 O\n0.943268 0.980299 0.910002 O\n0.443268 0.019701 0.589998 O\n0.891983 0.637315 0.007964 O\n0.391983 0.362685 0.492036 O\n0.608017 0.637315 0.507964 O\n0.764146 0.827424 0.095171 O\n0.264146 0.172576 0.404829 O\n0.687525 0.052106 0.910133 O\n0.576510 0.915421 0.767419 O\n0.923490 0.915421 0.267419 O\n0.583769 0.665928 0.012203 O\n0.367131 0.796099 0.305989 O\n0.904251 0.323697 0.334199 O\n0.133159 0.796206 0.441485 O\n0.867131 0.203901 0.194011 O\n0.312475 0.947894 0.089867 O\n0.558034 0.638798 0.711798 O\n0.941966 0.638798 0.211798 O\n0.231304 0.327188 0.187774 O\n0.378724 0.726174 0.555017 O\n0.056732 0.019701 0.089998 O\n0.878724 0.273826 0.944983 O\n0.058034 0.361202 0.788202 O\n0.076510 0.084579 0.732581 O\n0.633159 0.203794 0.058515 O\n0.108017 0.362685 0.992036 O\n0.768696 0.672812 0.812226 O\n0.735854 0.827424 0.595171 O\n0.731304 0.672812 0.312226 O\n0.404251 0.676303 0.165801 O\n0.441966 0.361202 0.288202 O\n0.595749 0.323697 0.834199 O\n0.866841 0.203794 0.558515 O\n0.187525 0.947894 0.589867 O\n0.632869 0.203901 0.694011 O\n0.166397 0.020425 0.264201 O\n0.621276 0.273826 0.444983 O\n0.916231 0.665928 0.512203 O\n0.095749 0.676303 0.665801 O\n0.083769 0.334072 0.487797 O\n0.121276 0.726174 0.055017 O\n0.416231 0.334072 0.987797 O\n0.812475 0.052106 0.410133 O\n0.132869 0.796099 0.805989 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Sm",
"Se",
"O"
],
"chemical_system": "O-Se-Sm",
"density": 4.543232693201711,
"density_atomic": 0.06056362447203176,
"volume": 1320.9249066152563,
"volume_molar": 9.94349465128366,
"formula_full": "Sm8 Se20 O52",
"formula_reduced": "Sm2Se5O13",
"formula_anonymous": "A2B5C13",
"energy": -523.3191874,
"energy_per_atom": -6.541489842500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -487.5951874,
"band_gap": 3.6065,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001837,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.241000Z",
"spacegroup": 14
},
{
"id": "mp-557974",
"created_at": "2022-09-04T14:40:27.180659Z",
"structure_string": "Ba4 Zn8 B8 O24\n1.0\n4.986113 0.000000 0.000000\n0.000000 9.482787 0.000000\n0.000000 0.000000 12.283491\nBa Zn B O\n4 8 8 24\ndirect\n0.969643 0.898592 0.271029 Ba\n0.469643 0.601408 0.728971 Ba\n0.530357 0.101408 0.771029 Ba\n0.030357 0.398592 0.228971 Ba\n0.546660 0.131803 0.104825 Zn\n0.953340 0.868197 0.604825 Zn\n0.053868 0.158220 0.468673 Zn\n0.446132 0.841780 0.968673 Zn\n0.453340 0.631803 0.395175 Zn\n0.946132 0.658220 0.031327 Zn\n0.046660 0.368197 0.895175 Zn\n0.553868 0.341780 0.531327 Zn\n0.558272 0.409991 0.006150 B\n0.534575 0.166809 0.333844 B\n0.965425 0.833191 0.833844 B\n0.058272 0.090009 0.993850 B\n0.465425 0.666809 0.166156 B\n0.941728 0.590009 0.506150 B\n0.441728 0.909991 0.493850 B\n0.034575 0.333191 0.666156 B\n0.382149 0.249320 0.407047 O\n0.189158 0.668280 0.157709 O\n0.094294 0.906077 0.752955 O\n0.913770 0.063006 0.086625 O\n0.038763 0.665151 0.593802 O\n0.117851 0.750680 0.907047 O\n0.405706 0.093923 0.252955 O\n0.810842 0.168280 0.342291 O\n0.310842 0.331720 0.657709 O\n0.882149 0.250680 0.592953 O\n0.413770 0.436994 0.913375 O\n0.689158 0.831720 0.842291 O\n0.538763 0.834849 0.406198 O\n0.086230 0.563006 0.413375 O\n0.672016 0.539666 0.512597 O\n0.594294 0.593923 0.247045 O\n0.172016 0.960334 0.487403 O\n0.961237 0.165151 0.906198 O\n0.586230 0.936994 0.586625 O\n0.617851 0.749320 0.092953 O\n0.827984 0.460334 0.012597 O\n0.461237 0.334849 0.093802 O\n0.327984 0.039666 0.987403 O\n0.905706 0.406077 0.747045 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"B",
"O"
],
"chemical_system": "B-Ba-O-Zn",
"density": 4.41174279694117,
"density_atomic": 0.07575874160743326,
"volume": 580.791062079664,
"volume_molar": 7.949103472712808,
"formula_full": "Ba4 Zn8 B8 O24",
"formula_reduced": "BaZn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -304.75835595,
"energy_per_atom": -6.926326271590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.27035595,
"band_gap": 3.2287,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002589,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.894000Z",
"spacegroup": 19
},
{
"id": "mp-1080703",
"created_at": "2022-09-04T14:40:29.415120Z",
"structure_string": "Pr3 Al3 Pd3\n1.0\n3.643721 -6.311110 0.000000\n3.643721 6.311110 0.000000\n0.000000 0.000000 4.248384\nPr Al Pd\n3 3 3\ndirect\n0.420664 0.420664 0.500000 Pr\n0.579336 0.000000 0.500000 Pr\n0.000000 0.579336 0.500000 Pr\n0.772024 0.772024 0.000000 Al\n0.227976 0.000000 0.000000 Al\n0.000000 0.227976 0.000000 Al\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Pr",
"Al",
"Pd"
],
"chemical_system": "Al-Pd-Pr",
"density": 6.993685234115194,
"density_atomic": 0.046061479537543255,
"volume": 195.3910315161367,
"volume_molar": 13.074136611464127,
"formula_full": "Pr3 Al3 Pd3",
"formula_reduced": "PrAlPd",
"formula_anonymous": "ABC",
"energy": -48.19556169,
"energy_per_atom": -5.3550624099999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.19556169,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031083,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.960000Z",
"spacegroup": 189
},
{
"id": "mp-809",
"created_at": "2022-09-04T14:40:24.121419Z",
"structure_string": "Th1 Co5\n1.0\n2.470702 -4.279382 0.000000\n2.470702 4.279382 0.000000\n0.000000 0.000000 4.020311\nTh Co\n1 5\ndirect\n0.000000 0.000000 0.000000 Th\n0.333333 0.666667 0.000000 Co\n0.666667 0.333333 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Th",
"Co"
],
"chemical_system": "Co-Th",
"density": 10.287851212180048,
"density_atomic": 0.07057651055104808,
"volume": 85.01412089026692,
"volume_molar": 8.532783376480733,
"formula_full": "Th1 Co5",
"formula_reduced": "ThCo5",
"formula_anonymous": "AB5",
"energy": -43.8165845,
"energy_per_atom": -7.302764083333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.8165845,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.2623943,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.215000Z",
"spacegroup": 191
},
{
"id": "mp-1199365",
"created_at": "2022-09-04T14:40:24.133629Z",
"structure_string": "Fe2 Re6 O30\n1.0\n8.087738 0.000000 0.000000\n3.566382 7.491494 0.000000\n1.164297 0.566264 11.662354\nFe Re O\n2 6 30\ndirect\n0.294652 0.398497 0.747948 Fe\n0.705348 0.601503 0.252052 Fe\n0.781908 0.673025 0.762284 Re\n0.218092 0.326975 0.237716 Re\n0.226253 0.764361 0.924927 Re\n0.773747 0.235639 0.075073 Re\n0.155314 0.124391 0.596187 Re\n0.844686 0.875609 0.403813 Re\n0.025962 0.541783 0.747401 O\n0.974038 0.458217 0.252599 O\n0.326291 0.567464 0.840967 O\n0.673709 0.432536 0.159033 O\n0.293546 0.225564 0.645932 O\n0.706454 0.774436 0.354068 O\n0.286559 0.259232 0.874701 O\n0.713441 0.740768 0.125299 O\n0.563297 0.292922 0.711388 O\n0.436703 0.707078 0.288612 O\n0.362850 0.511781 0.615605 O\n0.637150 0.488219 0.384395 O\n0.721161 0.898580 0.727873 O\n0.278839 0.101420 0.272127 O\n0.673898 0.600492 0.671208 O\n0.326102 0.399508 0.328792 O\n0.696110 0.650892 0.902994 O\n0.303890 0.349108 0.097006 O\n0.300567 0.713740 0.062855 O\n0.699433 0.286260 0.937145 O\n0.288140 0.929938 0.858863 O\n0.711860 0.070062 0.141137 O\n0.989661 0.842826 0.933717 O\n0.010339 0.157174 0.066283 O\n0.008536 0.096989 0.707219 O\n0.991464 0.903011 0.292781 O\n0.020377 0.259945 0.488258 O\n0.979623 0.740055 0.511742 O\n0.295619 0.918131 0.542506 O\n0.704381 0.081869 0.457494 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Fe",
"Re",
"O"
],
"chemical_system": "Fe-O-Re",
"density": 4.015943325591431,
"density_atomic": 0.05377765574929855,
"volume": 706.6131736412786,
"volume_molar": 11.198221038258161,
"formula_full": "Fe2 Re6 O30",
"formula_reduced": "Fe(ReO5)3",
"formula_anonymous": "AB3C15",
"energy": -292.56431037,
"energy_per_atom": -7.6990607992105256,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.44231037,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.4477022,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.689000Z",
"spacegroup": 2
}
]
}