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=formation_energy&page=53",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=51",
"results": [
{
"id": "mp-759320",
"created_at": "2022-09-04T14:39:08.654388Z",
"structure_string": "Li9 Mn9 P12 O48\n1.0\n8.101257 0.000000 0.000000\n-0.003598 9.068907 0.000000\n-0.023082 -1.072805 13.380986\nLi Mn P O\n9 9 12 48\ndirect\n0.514754 0.342610 0.833894 Li\n0.484906 0.992193 0.498056 Li\n0.853877 0.442504 0.826600 Li\n0.352437 0.055272 0.175091 Li\n0.996014 0.820652 0.839689 Li\n0.008703 0.513449 0.498089 Li\n0.016716 0.156525 0.166371 Li\n0.147656 0.892266 0.505755 Li\n0.493034 0.681830 0.163051 Li\n0.144170 0.224163 0.831978 Mn\n0.857179 0.107948 0.501858 Mn\n0.348073 0.714532 0.844295 Mn\n0.350796 0.388800 0.499127 Mn\n0.644908 0.941727 0.835999 Mn\n0.645454 0.614641 0.496161 Mn\n0.641015 0.272921 0.168742 Mn\n0.152118 0.555903 0.171276 Mn\n0.849896 0.786832 0.155496 Mn\n0.803960 0.145962 0.945555 P\n0.302746 0.023457 0.719599 P\n0.701673 0.635165 0.944337 P\n0.698328 0.309276 0.613547 P\n0.202902 0.518952 0.721585 P\n0.193927 0.187171 0.385870 P\n0.797625 0.814794 0.612549 P\n0.801146 0.476118 0.277846 P\n0.298033 0.697171 0.388940 P\n0.302855 0.354648 0.054740 P\n0.703860 0.980625 0.279124 P\n0.200182 0.864221 0.055863 P\n0.132442 0.015875 0.775909 O\n0.633164 0.150782 0.889208 O\n0.933128 0.244417 0.898185 O\n0.292875 0.316583 0.942884 O\n0.343523 0.191693 0.750777 O\n0.636594 0.478802 0.927123 O\n0.656748 0.141610 0.582566 O\n0.703032 0.349744 0.723536 O\n0.082771 0.413147 0.768772 O\n0.710167 0.013954 0.391857 O\n0.067239 0.088592 0.436660 O\n0.378681 0.518058 0.772409 O\n0.864442 0.655631 0.891610 O\n0.366060 0.183380 0.442248 O\n0.867971 0.317669 0.556822 O\n0.569186 0.748450 0.898917 O\n0.204974 0.815046 0.941269 O\n0.570689 0.410764 0.560615 O\n0.208726 0.486098 0.608394 O\n0.582436 0.085844 0.231353 O\n0.156047 0.684620 0.753127 O\n0.202702 0.151012 0.275332 O\n0.154984 0.356650 0.416999 O\n0.136226 0.021130 0.072234 O\n0.841510 0.976338 0.918292 O\n0.841629 0.647412 0.581707 O\n0.789905 0.848496 0.725321 O\n0.842176 0.308350 0.251180 O\n0.429745 0.921744 0.771789 O\n0.790761 0.515540 0.390073 O\n0.429672 0.583519 0.436003 O\n0.791893 0.185822 0.057058 O\n0.431095 0.253648 0.101738 O\n0.134121 0.676626 0.440735 O\n0.622548 0.815417 0.560142 O\n0.131187 0.350209 0.109234 O\n0.631732 0.484320 0.222352 O\n0.918872 0.918755 0.565107 O\n0.297709 0.984428 0.609387 O\n0.931178 0.577828 0.231630 O\n0.296864 0.645294 0.275411 O\n0.362854 0.853225 0.407695 O\n0.343821 0.522780 0.084112 O\n0.658931 0.814443 0.246899 O\n0.706604 0.684697 0.058530 O\n0.068923 0.751276 0.101086 O\n0.364237 0.844385 0.107689 O\n0.878280 0.983570 0.226936 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.8656611114524724,
"density_atomic": 0.07934126643520872,
"volume": 983.0949706820722,
"volume_molar": 7.590174735763478,
"formula_full": "Li9 Mn9 P12 O48",
"formula_reduced": "Li3Mn3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -597.9387641400001,
"energy_per_atom": -7.665881591538463,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.95076414,
"band_gap": 0.8985000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9986732,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.773000Z",
"spacegroup": 1
},
{
"id": "mp-1411380",
"created_at": "2022-09-04T14:39:08.228226Z",
"structure_string": "Mg2 Bi4 O10\n1.0\n3.675859 0.000000 0.000000\n-0.035855 5.178418 0.000000\n-0.030395 -0.111351 12.840854\nMg Bi O\n2 4 10\ndirect\n0.818622 0.192768 0.731574 Mg\n0.316121 0.806842 0.225397 Mg\n0.318267 0.708146 0.895320 Bi\n0.803793 0.347735 0.109582 Bi\n0.799666 0.298646 0.389207 Bi\n0.322249 0.642006 0.611538 Bi\n0.808463 0.569560 0.259372 O\n0.316823 0.437317 0.761814 O\n0.803376 0.406528 0.948406 O\n0.305358 0.549406 0.102250 O\n0.819357 0.438787 0.603740 O\n0.317170 0.592366 0.448900 O\n0.327252 0.027218 0.642766 O\n0.305275 0.135751 0.303677 O\n0.806329 0.960361 0.133943 O\n0.814117 0.875744 0.814487 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O",
"density": 7.096077173461456,
"density_atomic": 0.06545911460234295,
"volume": 244.42738184282314,
"volume_molar": 9.199850619098433,
"formula_full": "Mg2 Bi4 O10",
"formula_reduced": "MgBi2O5",
"formula_anonymous": "AB2C5",
"energy": -95.82559849,
"energy_per_atom": -5.989099905625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.95559849,
"band_gap": 0.2844000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.145000Z",
"spacegroup": 1
},
{
"id": "mp-9702",
"created_at": "2022-09-04T14:39:08.230512Z",
"structure_string": "Sr6 B2 P2 O6\n1.0\n2.654271 -4.597332 0.000000\n2.654271 4.597332 0.000000\n0.000000 0.000000 12.782437\nSr B P O\n6 2 2 6\ndirect\n0.333333 0.666667 0.399685 Sr\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.750000 Sr\n0.666667 0.333333 0.899685 Sr\n0.666667 0.333333 0.600315 Sr\n0.333333 0.666667 0.100315 Sr\n0.333333 0.666667 0.750000 B\n0.666667 0.333333 0.250000 B\n0.000000 0.000000 0.000000 P\n0.000000 0.000000 0.500000 P\n0.515632 0.484368 0.250000 O\n0.968736 0.484368 0.250000 O\n0.484368 0.968736 0.750000 O\n0.515632 0.031264 0.250000 O\n0.031264 0.515632 0.750000 O\n0.484368 0.515632 0.750000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Sr",
"B",
"P",
"O"
],
"chemical_system": "B-O-P-Sr",
"density": 3.7542183431090725,
"density_atomic": 0.05128911391979472,
"volume": 311.95703682891855,
"volume_molar": 11.741557417851572,
"formula_full": "Sr6 B2 P2 O6",
"formula_reduced": "Sr3BPO3",
"formula_anonymous": "ABC3D3",
"energy": -105.43664393,
"energy_per_atom": -6.589790245625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.31464393,
"band_gap": 2.0101,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001425,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.312000Z",
"spacegroup": 194
},
{
"id": "mp-1038568",
"created_at": "2022-09-04T14:39:08.233905Z",
"structure_string": "Mg30 Nb1 Bi1 O32\n1.0\n8.668480 0.000000 0.000000\n0.000000 8.668480 0.000000\n0.000000 0.000000 8.663010\nMg Nb Bi O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.244854 0.244854 0.000000 Mg\n0.755146 0.244854 0.000000 Mg\n0.244854 0.755146 0.000000 Mg\n0.755146 0.755146 0.000000 Mg\n0.249318 0.249318 0.500000 Mg\n0.750682 0.249318 0.500000 Mg\n0.249318 0.750682 0.500000 Mg\n0.750682 0.750682 0.500000 Mg\n0.250957 0.000000 0.252402 Mg\n0.749043 0.000000 0.252402 Mg\n0.243312 0.500000 0.256782 Mg\n0.756688 0.500000 0.256782 Mg\n0.250957 0.000000 0.747598 Mg\n0.749043 0.000000 0.747598 Mg\n0.243312 0.500000 0.743218 Mg\n0.756688 0.500000 0.743218 Mg\n0.000000 0.250957 0.252402 Mg\n0.500000 0.243312 0.256782 Mg\n0.000000 0.749043 0.252402 Mg\n0.500000 0.756688 0.256782 Mg\n0.000000 0.250957 0.747598 Mg\n0.500000 0.243312 0.743218 Mg\n0.000000 0.749043 0.747598 Mg\n0.500000 0.756688 0.743218 Mg\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.262110 O\n0.500000 0.000000 0.253869 O\n0.000000 0.500000 0.253869 O\n0.500000 0.500000 0.269299 O\n0.000000 0.000000 0.737890 O\n0.500000 0.000000 0.746131 O\n0.000000 0.500000 0.746131 O\n0.500000 0.500000 0.730701 O\n0.250866 0.250866 0.248855 O\n0.749134 0.250866 0.248855 O\n0.250866 0.749134 0.248855 O\n0.749134 0.749134 0.248855 O\n0.250866 0.250866 0.751145 O\n0.749134 0.250866 0.751145 O\n0.250866 0.749134 0.751145 O\n0.749134 0.749134 0.751145 O\n0.260324 0.000000 0.000000 O\n0.739676 0.000000 0.000000 O\n0.231912 0.500000 0.000000 O\n0.768088 0.500000 0.000000 O\n0.251340 0.000000 0.500000 O\n0.748660 0.000000 0.500000 O\n0.247690 0.500000 0.500000 O\n0.752310 0.500000 0.500000 O\n0.000000 0.260324 0.000000 O\n0.500000 0.231912 0.000000 O\n0.000000 0.739676 0.000000 O\n0.500000 0.768088 0.000000 O\n0.000000 0.251340 0.500000 O\n0.500000 0.247690 0.500000 O\n0.000000 0.748660 0.500000 O\n0.500000 0.752310 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-Nb-O",
"density": 3.9360921087910765,
"density_atomic": 0.09831623867992624,
"volume": 650.9606231820504,
"volume_molar": 6.125275784405667,
"formula_full": "Mg30 Nb1 Bi1 O32",
"formula_reduced": "Mg30NbBiO32",
"formula_anonymous": "ABC30D32",
"energy": -402.50878099,
"energy_per_atom": -6.28919970296875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.52478099,
"band_gap": 0.0799000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.2159423,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.394000Z",
"spacegroup": 123
},
{
"id": "mp-974023",
"created_at": "2022-09-04T14:39:08.237654Z",
"structure_string": "In6 Cu2\n1.0\n3.523809 -6.103416 0.000000\n3.523809 6.103416 0.000000\n0.000000 0.000000 4.428760\nIn Cu\n6 2\ndirect\n0.180497 0.360995 0.250000 In\n0.639005 0.819503 0.250000 In\n0.180497 0.819503 0.250000 In\n0.819503 0.639005 0.750000 In\n0.360995 0.180497 0.750000 In\n0.819503 0.180497 0.750000 In\n0.333333 0.666667 0.750000 Cu\n0.666667 0.333333 0.250000 Cu\n",
"nsites": 8,
"nelements": 2,
"elements": [
"In",
"Cu"
],
"chemical_system": "Cu-In",
"density": 7.112819408787028,
"density_atomic": 0.04199450950488051,
"volume": 190.5010939363456,
"volume_molar": 14.340305032733196,
"formula_full": "In6 Cu2",
"formula_reduced": "In3Cu",
"formula_anonymous": "AB3",
"energy": -23.29704488,
"energy_per_atom": -2.91213061,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.29704488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.010285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.229000Z",
"spacegroup": 194
},
{
"id": "mp-768630",
"created_at": "2022-09-04T14:39:08.241789Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n8.263651 0.000000 0.000000\n-1.772176 8.093380 0.000000\n-0.475658 -0.631735 8.395708\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.237532 0.987607 0.107337 Li\n0.605481 0.155907 0.282567 Li\n0.261149 0.511738 0.892976 Li\n0.768779 0.010186 0.886965 Li\n0.474333 0.718953 0.334306 Fe\n0.979482 0.225507 0.337534 Fe\n0.024853 0.772276 0.660784 Fe\n0.523454 0.276583 0.667036 Fe\n0.754873 0.504313 0.423456 P\n0.263110 0.008435 0.421576 P\n0.737186 0.989018 0.576071 P\n0.238512 0.492285 0.579031 P\n0.528426 0.777089 0.046465 C\n0.019889 0.277844 0.047303 C\n0.977956 0.730664 0.954984 C\n0.480459 0.216997 0.953978 C\n0.408683 0.655103 0.074007 O\n0.902422 0.153621 0.076768 O\n0.948521 0.699132 0.096932 O\n0.607765 0.862358 0.174667 O\n0.456001 0.170486 0.092062 O\n0.101871 0.361924 0.174147 O\n0.625540 0.567238 0.319643 O\n0.798371 0.360057 0.319354 O\n0.321206 0.882908 0.304709 O\n0.135442 0.073682 0.313644 O\n0.908388 0.643993 0.474326 O\n0.801001 0.066021 0.421735 O\n0.308847 0.565294 0.427915 O\n0.419466 0.152086 0.468973 O\n0.587309 0.845387 0.522204 O\n0.682948 0.438042 0.579187 O\n0.190601 0.936419 0.570717 O\n0.090173 0.346365 0.524455 O\n0.869516 0.928224 0.679363 O\n0.180443 0.619162 0.692898 O\n0.680732 0.116369 0.690973 O\n0.365453 0.428725 0.687643 O\n0.889868 0.642313 0.836606 O\n0.570452 0.819492 0.911707 O\n0.387688 0.141845 0.828571 O\n0.061055 0.317335 0.911649 O\n0.594824 0.337922 0.915248 O\n0.096701 0.851849 0.921711 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.5759679814128065,
"density_atomic": 0.07835982398848394,
"volume": 561.5122362508931,
"volume_molar": 7.685240284466485,
"formula_full": "Li4 Fe4 P4 C4 O28",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -329.50642516,
"energy_per_atom": -7.48878239,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.24642516,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9998238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.527000Z",
"spacegroup": 1
},
{
"id": "mp-1358627",
"created_at": "2022-09-04T14:39:08.244752Z",
"structure_string": "Ba4 Ce1 Eu3 Tl2 Cu4 O18\n1.0\n-3.882462 0.000000 0.000000\n-0.001526 -7.748122 0.000000\n1.941688 1.931255 15.694259\nBa Ce Eu Tl Cu O\n4 1 3 2 4 18\ndirect\n0.584825 0.707362 0.830239 Ba\n0.584842 0.207718 0.830144 Ba\n0.415387 0.292313 0.169180 Ba\n0.415033 0.792372 0.169771 Ba\n0.290213 0.354809 0.419562 Ce\n0.708327 0.144598 0.583568 Eu\n0.708270 0.647277 0.583548 Eu\n0.291162 0.854417 0.417489 Eu\n0.052155 0.999866 0.000088 Tl\n0.947094 0.500010 0.999919 Tl\n0.150058 0.424773 0.698684 Cu\n0.150774 0.925209 0.700579 Cu\n0.848398 0.575735 0.300990 Cu\n0.849933 0.074592 0.301164 Cu\n0.656317 0.421543 0.685870 O\n0.656730 0.922242 0.689122 O\n0.156301 0.672716 0.687795 O\n0.156282 0.171409 0.687879 O\n0.342255 0.572651 0.312920 O\n0.344180 0.083834 0.312946 O\n0.842198 0.328641 0.315089 O\n0.843826 0.827846 0.311905 O\n0.500206 0.250342 0.999905 O\n0.500313 0.749754 0.000216 O\n0.057586 0.466331 0.865152 O\n0.077106 0.966230 0.865599 O\n0.922798 0.533523 0.134781 O\n0.942637 0.033913 0.134771 O\n0.752905 0.373741 0.494495 O\n0.749444 0.875294 0.500951 O\n0.251309 0.616618 0.497848 O\n0.251137 0.132321 0.497833 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Ba",
"Ce",
"Eu",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Ce-Cu-Eu-O-Tl",
"density": 7.3730791344182265,
"density_atomic": 0.06778061402228458,
"volume": 472.1113914589088,
"volume_molar": 8.884753918015658,
"formula_full": "Ba4 Ce1 Eu3 Tl2 Cu4 O18",
"formula_reduced": "Ba4CeEu3Tl2(Cu2O9)2",
"formula_anonymous": "AB2C3D4E4F18",
"energy": -224.29722887000003,
"energy_per_atom": -7.009288402187501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.93122887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.1083948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.780000Z",
"spacegroup": 1
},
{
"id": "mp-1174908",
"created_at": "2022-09-04T14:39:08.246729Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-4.973154 0.000000 0.000000\n2.277293 4.471020 0.000000\n-0.381757 -1.843437 -9.604436\nLi Mn Co O\n7 2 3 12\ndirect\n0.178201 0.091890 0.743402 Li\n0.497379 0.246397 0.256536 Li\n0.822981 0.408487 0.741252 Li\n0.502621 0.753603 0.743464 Li\n0.821799 0.908110 0.256598 Li\n0.177019 0.591513 0.258748 Li\n0.500000 0.000000 0.500000 Li\n0.169468 0.830354 0.000492 Mn\n0.830532 0.169646 0.999508 Mn\n0.163545 0.321189 0.503521 Co\n0.500000 0.500000 0.000000 Co\n0.836455 0.678811 0.496479 Co\n0.817370 0.785829 0.894793 O\n0.159229 0.976213 0.383648 O\n0.512606 0.147510 0.882032 O\n0.183239 0.480022 0.884940 O\n0.533218 0.625257 0.384576 O\n0.877345 0.322583 0.387273 O\n0.466782 0.374743 0.615424 O\n0.816761 0.519978 0.115060 O\n0.122655 0.677417 0.612727 O\n0.840771 0.023787 0.616352 O\n0.182630 0.214171 0.105207 O\n0.487394 0.852490 0.117968 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.099772973546503,
"density_atomic": 0.11238306032622047,
"volume": 213.55531634691104,
"volume_molar": 5.358584062864281,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.69804538,
"energy_per_atom": -6.529085224166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.20404538,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.387000Z",
"spacegroup": 2
},
{
"id": "mp-1226032",
"created_at": "2022-09-04T14:39:08.254527Z",
"structure_string": "Co3 Sn2\n1.0\n-2.111244 -3.657364 0.000000\n-2.111244 3.657364 0.000000\n0.000000 0.000000 -5.066854\nCo Sn\n3 2\ndirect\n0.000011 0.999989 0.503643 Co\n0.000011 0.999989 0.996357 Co\n0.666642 0.333358 0.250000 Co\n0.666695 0.333305 0.750000 Sn\n0.333342 0.666658 0.250000 Sn\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Co",
"Sn"
],
"chemical_system": "Co-Sn",
"density": 8.790320834885417,
"density_atomic": 0.06389913867971071,
"volume": 78.2483160698315,
"volume_molar": 9.424447472109906,
"formula_full": "Co3 Sn2",
"formula_reduced": "Co3Sn2",
"formula_anonymous": "A2B3",
"energy": -29.124473100000003,
"energy_per_atom": -5.82489462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.124473100000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3171778,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.457000Z",
"spacegroup": 187
},
{
"id": "mp-1201959",
"created_at": "2022-09-04T14:39:08.256148Z",
"structure_string": "Mn1 Tl2 P4 H8 O16\n1.0\n6.746332 0.001194 2.062150\n0.199892 7.573973 1.175696\n-0.115996 -0.029170 7.829361\nMn Tl P H O\n1 2 4 8 16\ndirect\n0.500000 0.500000 0.000000 Mn\n0.891862 0.276500 0.208393 Tl\n0.108138 0.723500 0.791607 Tl\n0.250704 0.807149 0.247933 P\n0.749296 0.192851 0.752067 P\n0.665914 0.737514 0.258782 P\n0.334086 0.262486 0.741218 P\n0.944104 0.733354 0.411056 H\n0.055896 0.266646 0.588944 H\n0.740598 0.959388 0.036970 H\n0.259402 0.040612 0.963030 H\n0.374398 0.301066 0.354895 H\n0.625602 0.698934 0.645105 H\n0.386983 0.174880 0.206811 H\n0.613017 0.825120 0.793189 H\n0.263005 0.998350 0.156448 O\n0.736995 0.001650 0.843552 O\n0.073540 0.782576 0.422358 O\n0.926460 0.217424 0.577642 O\n0.255390 0.669668 0.126492 O\n0.744610 0.330332 0.873508 O\n0.430705 0.771306 0.342718 O\n0.569295 0.228694 0.657281 O\n0.745320 0.674328 0.419037 O\n0.254680 0.325672 0.580963 O\n0.752089 0.923987 0.167223 O\n0.247911 0.076013 0.832777 O\n0.698244 0.612722 0.119022 O\n0.301756 0.387278 0.880978 O\n0.442485 0.281835 0.229506 O\n0.557515 0.718165 0.770494 O\n",
"nsites": 31,
"nelements": 5,
"elements": [
"Mn",
"Tl",
"P",
"H",
"O"
],
"chemical_system": "H-Mn-O-P-Tl",
"density": 3.5172010727466696,
"density_atomic": 0.07709865470943741,
"volume": 402.08224276843816,
"volume_molar": 7.810954396929119,
"formula_full": "Mn1 Tl2 P4 H8 O16",
"formula_reduced": "MnTl2P4(HO2)8",
"formula_anonymous": "AB2C4D8E16",
"energy": -204.05644212,
"energy_per_atom": -6.58246587483871,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.39644212,
"band_gap": 4.0683,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9990007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.125000Z",
"spacegroup": 2
},
{
"id": "mp-1102576",
"created_at": "2022-09-04T14:39:08.257328Z",
"structure_string": "Pr2 In8 Ni2\n1.0\n2.258673 -8.437169 0.000000\n2.258673 8.437169 0.000000\n0.000000 0.000000 7.254753\nPr In Ni\n2 8 2\ndirect\n0.881387 0.118613 0.750000 Pr\n0.118613 0.881387 0.250000 Pr\n0.500000 0.500000 0.000000 In\n0.500000 0.500000 0.500000 In\n0.075352 0.924648 0.750000 In\n0.924648 0.075352 0.250000 In\n0.688920 0.311080 0.951786 In\n0.311080 0.688920 0.048214 In\n0.688920 0.311080 0.548214 In\n0.311080 0.688920 0.451786 In\n0.226367 0.773633 0.750000 Ni\n0.773633 0.226367 0.250000 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"In",
"Ni"
],
"chemical_system": "In-Ni-Pr",
"density": 7.913673019452892,
"density_atomic": 0.04339887892051028,
"volume": 276.5048383387804,
"volume_molar": 13.876258810809837,
"formula_full": "Pr2 In8 Ni2",
"formula_reduced": "PrIn4Ni",
"formula_anonymous": "ABC4",
"energy": -47.4852847,
"energy_per_atom": -3.9571070583333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.4852847,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003715,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.743000Z",
"spacegroup": 63
},
{
"id": "mp-39387",
"created_at": "2022-09-04T14:39:06.498898Z",
"structure_string": "Sr2 Li2 Ta4 O12 F2\n1.0\n-3.710337 3.763242 5.267826\n3.710337 -3.763242 5.267826\n3.710337 3.763242 -5.267826\nSr Li Ta O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.063512 0.930541 0.745370 O\n0.071113 0.321113 0.750000 O\n0.063512 0.318142 0.132971 O\n0.685171 0.930541 0.367029 O\n0.936488 0.069459 0.254630 O\n0.688605 0.938605 0.750000 O\n0.928887 0.678887 0.250000 O\n0.685171 0.318142 0.754630 O\n0.936488 0.681858 0.867029 O\n0.314829 0.069459 0.632971 O\n0.314829 0.681858 0.245370 O\n0.311395 0.061395 0.250000 O\n0.600630 0.350630 0.250000 F\n0.399370 0.649370 0.750000 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Ta",
"O",
"F"
],
"chemical_system": "F-Li-O-Sr-Ta",
"density": 6.450473584815776,
"density_atomic": 0.0747748867140229,
"volume": 294.21642702233925,
"volume_molar": 8.053694261058158,
"formula_full": "Sr2 Li2 Ta4 O12 F2",
"formula_reduced": "SrLiTa2O6F",
"formula_anonymous": "ABCD2E6",
"energy": -192.87610027,
"energy_per_atom": -8.767095466818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.70810027,
"band_gap": 3.6165,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.934000Z",
"spacegroup": 74
}
]
}