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=-id&page=1763",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=1761",
"results": [
{
"id": "mp-756846",
"created_at": "2022-09-04T14:39:58.173021Z",
"structure_string": "Li6 Cr1 Fe1 P2 C2 O14\n1.0\n8.654639 0.119647 -0.002769\n0.471573 5.005137 0.000824\n-0.002128 0.001262 6.455242\nLi Cr Fe P C O\n6 1 1 2 2 14\ndirect\n0.111152 0.791866 0.250113 Li\n0.270399 0.275363 0.018274 Li\n0.270558 0.275194 0.481345 Li\n0.728273 0.723593 0.521370 Li\n0.728547 0.723391 0.979322 Li\n0.894540 0.204063 0.750095 Li\n0.667250 0.199408 0.249988 Cr\n0.332227 0.794002 0.749991 Fe\n0.408956 0.735607 0.249876 P\n0.587998 0.271068 0.749946 P\n0.038481 0.675841 0.750124 C\n0.964177 0.316849 0.249988 C\n0.063019 0.924607 0.749825 O\n0.099809 0.405091 0.250084 O\n0.159925 0.495630 0.750258 O\n0.309353 0.851775 0.062148 O\n0.309162 0.851276 0.437399 O\n0.424973 0.177607 0.749575 O\n0.417958 0.426195 0.249729 O\n0.572457 0.583857 0.750083 O\n0.574583 0.823822 0.250268 O\n0.690813 0.159393 0.936241 O\n0.690958 0.159865 0.563823 O\n0.836760 0.486244 0.249891 O\n0.898627 0.602867 0.750256 O\n0.949047 0.065529 0.249986 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Li",
"Cr",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Fe-Li-O-P",
"density": 2.7319563934130304,
"density_atomic": 0.09310264163691036,
"volume": 279.2616787544764,
"volume_molar": 6.468281301282148,
"formula_full": "Li6 Cr1 Fe1 P2 C2 O14",
"formula_reduced": "Li6CrFeP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy": -189.67397925,
"energy_per_atom": -7.295153048076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.80097925,
"band_gap": 2.0677,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0011099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.266000Z",
"spacegroup": 6
},
{
"id": "mp-756845",
"created_at": "2022-09-04T14:42:21.961813Z",
"structure_string": "Li4 Cr5 Fe1 O12\n1.0\n4.467419 2.568912 0.000000\n-4.467419 2.568912 0.000000\n0.000000 0.033326 10.136343\nLi Cr Fe O\n4 5 1 12\ndirect\n0.850660 0.347292 0.249717 Li\n0.652708 0.149340 0.750283 Li\n0.347292 0.850660 0.249717 Li\n0.149340 0.652708 0.750283 Li\n0.834691 0.165309 0.500000 Cr\n0.334815 0.665185 0.000000 Cr\n0.665185 0.334815 0.000000 Cr\n0.165309 0.834691 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Fe\n0.990615 0.336906 0.892914 O\n0.663094 0.009385 0.107086 O\n0.835161 0.491960 0.605381 O\n0.491960 0.835161 0.605381 O\n0.508040 0.164839 0.394619 O\n0.830252 0.830252 0.406666 O\n0.164839 0.508040 0.394619 O\n0.336906 0.990615 0.892914 O\n0.676253 0.676253 0.903771 O\n0.009385 0.663094 0.107086 O\n0.323747 0.323747 0.096229 O\n0.169748 0.169748 0.593334 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 3.8225933973301065,
"density_atomic": 0.0945595665368933,
"volume": 232.6575808849176,
"volume_molar": 6.368621368045724,
"formula_full": "Li4 Cr5 Fe1 O12",
"formula_reduced": "Li4Cr5FeO12",
"formula_anonymous": "AB4C5D12",
"energy": -170.94452783,
"energy_per_atom": -7.770205810454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.44952783,
"band_gap": 0.0213999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0099485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.278000Z",
"spacegroup": 12
},
{
"id": "mp-756844",
"created_at": "2022-09-04T14:42:07.076201Z",
"structure_string": "Li3 Mn4 Sn1 O8\n1.0\n-3.539425 -4.341694 -2.558072\n-5.340654 1.681749 -2.558433\n5.404269 1.619126 -2.724456\nLi Mn Sn O\n3 4 1 8\ndirect\n0.000248 0.000136 0.500269 Li\n0.000042 0.500265 0.000285 Li\n0.500163 0.000154 0.000191 Li\n0.999657 0.499815 0.499812 Mn\n0.500146 0.999430 0.499849 Mn\n0.499939 0.499605 0.499685 Mn\n0.000116 0.999941 0.999581 Mn\n0.499889 0.500095 0.999884 Sn\n0.257535 0.258243 0.746164 O\n0.742375 0.741851 0.253796 O\n0.750419 0.749030 0.734260 O\n0.249609 0.250934 0.266167 O\n0.253408 0.732597 0.232477 O\n0.732368 0.253227 0.232265 O\n0.267457 0.747022 0.767598 O\n0.746631 0.267655 0.767717 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn",
"density": 4.756103861804551,
"density_atomic": 0.09404664127002899,
"volume": 170.12835103871933,
"volume_molar": 6.403355482636625,
"formula_full": "Li3 Mn4 Sn1 O8",
"formula_reduced": "Li3Mn4SnO8",
"formula_anonymous": "AB3C4D8",
"energy": -119.28565794,
"energy_per_atom": -7.45535362125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.11765794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0219933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.428000Z",
"spacegroup": 12
},
{
"id": "mp-756842",
"created_at": "2022-09-04T14:40:27.349112Z",
"structure_string": "Li3 Cr2 Ni1 O6\n1.0\n1.472428 6.445134 0.000000\n-1.472428 6.445134 0.000000\n0.000000 1.350638 5.740113\nLi Cr Ni O\n3 2 1 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.664023 0.664023 0.664574 Li\n0.335977 0.335977 0.335426 Li\n0.665743 0.665743 0.172798 Cr\n0.334257 0.334257 0.827202 Cr\n0.000000 0.000000 0.500000 Ni\n0.166892 0.166892 0.400066 O\n0.826900 0.826900 0.065211 O\n0.833108 0.833108 0.599934 O\n0.491745 0.491745 0.744141 O\n0.508255 0.508255 0.255859 O\n0.173100 0.173100 0.934789 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Ni-O",
"density": 4.260123824241658,
"density_atomic": 0.11014500062673056,
"volume": 108.94729612528394,
"volume_molar": 5.4674662723988545,
"formula_full": "Li3 Cr2 Ni1 O6",
"formula_reduced": "Li3Cr2NiO6",
"formula_anonymous": "AB2C3D6",
"energy": -85.78911891,
"energy_per_atom": -7.1490932425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.12811891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0001693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.851000Z",
"spacegroup": 12
},
{
"id": "mp-756841",
"created_at": "2022-09-04T14:41:14.011822Z",
"structure_string": "Ba4 Li8 Ni4 O12\n1.0\n0.000094 6.908574 -0.000040\n-0.000795 -0.000047 7.146296\n8.011223 0.000129 -0.000645\nBa Li Ni O\n4 8 4 12\ndirect\n0.249995 0.653792 0.037904 Ba\n0.750009 0.153535 0.462149 Ba\n0.250032 0.846479 0.537836 Ba\n0.749969 0.346170 0.962112 Ba\n0.035337 0.048966 0.141642 Li\n0.464656 0.048933 0.141742 Li\n0.964422 0.548991 0.358426 Li\n0.535501 0.548903 0.358364 Li\n0.035527 0.451096 0.641651 Li\n0.464475 0.451070 0.641586 Li\n0.535342 0.951040 0.858329 Li\n0.964720 0.951066 0.858258 Li\n0.249934 0.316575 0.312135 Ni\n0.749961 0.683383 0.687912 Ni\n0.750056 0.816162 0.187600 Ni\n0.250059 0.183832 0.812350 Ni\n0.750061 0.995510 0.013576 O\n0.249947 0.495821 0.486267 O\n0.749954 0.504229 0.513776 O\n0.250050 0.004486 0.986384 O\n0.502141 0.812618 0.279556 O\n0.998025 0.812655 0.279572 O\n0.001778 0.312683 0.220453 O\n0.497990 0.312626 0.220495 O\n0.501829 0.687328 0.779562 O\n0.998088 0.687337 0.779554 O\n0.002131 0.187366 0.720403 O\n0.498011 0.187349 0.720405 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Ni",
"O"
],
"chemical_system": "Ba-Li-Ni-O",
"density": 4.331050123166697,
"density_atomic": 0.0707929157300799,
"volume": 395.51980182252623,
"volume_molar": 8.506699714080563,
"formula_full": "Ba4 Li8 Ni4 O12",
"formula_reduced": "BaLi2NiO3",
"formula_anonymous": "ABC2D3",
"energy": -160.17669383999998,
"energy_per_atom": -5.720596208571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.76869384,
"band_gap": 2.2093,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.667000Z",
"spacegroup": 62
},
{
"id": "mp-756840",
"created_at": "2022-09-04T14:39:19.686354Z",
"structure_string": "Li4 Co4 B4 O12\n1.0\n2.075589 3.855833 2.504227\n-6.444395 0.060894 -0.048178\n-1.946209 -4.181027 7.569473\nLi Co B O\n4 4 4 12\ndirect\n0.734517 0.656145 0.321301 Li\n0.234539 0.656077 0.821325 Li\n0.765483 0.343857 0.178700 Li\n0.265444 0.343944 0.678679 Li\n0.806977 0.824833 0.627266 Co\n0.693022 0.175167 0.872744 Co\n0.307046 0.824838 0.127245 Co\n0.192908 0.175116 0.372767 Co\n0.283503 0.747035 0.466018 B\n0.783531 0.747015 0.965955 B\n0.216493 0.252972 0.033976 B\n0.716491 0.253004 0.534022 B\n0.407303 0.732019 0.335374 O\n0.907292 0.731937 0.835314 O\n0.092679 0.267975 0.164640 O\n0.592704 0.268051 0.664693 O\n0.053392 0.819760 0.453438 O\n0.553451 0.819803 0.953391 O\n0.446614 0.180218 0.046569 O\n0.946588 0.180207 0.546604 O\n0.880543 0.690664 0.109936 O\n0.380481 0.690694 0.609974 O\n0.619461 0.309352 0.390045 O\n0.119539 0.309318 0.890023 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Co",
"B",
"O"
],
"chemical_system": "B-Co-Li-O",
"density": 3.225432100609498,
"density_atomic": 0.09347197898359474,
"volume": 256.76144081866755,
"volume_molar": 6.442723076460107,
"formula_full": "Li4 Co4 B4 O12",
"formula_reduced": "LiCoBO3",
"formula_anonymous": "ABCD3",
"energy": -176.37130347,
"energy_per_atom": -7.348804311249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.57530347,
"band_gap": 2.6172999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.017000Z",
"spacegroup": 2
},
{
"id": "mp-756839",
"created_at": "2022-09-04T14:44:44.525840Z",
"structure_string": "Li3 Mn1 Cr4 O8\n1.0\n2.976489 5.319853 0.000000\n-2.976489 5.319853 0.000000\n0.000000 3.268300 4.938618\nLi Mn Cr O\n3 1 4 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.746925 0.746925 0.769237 O\n0.741388 0.225769 0.764199 O\n0.225769 0.741388 0.764199 O\n0.232002 0.232002 0.779981 O\n0.767998 0.767998 0.220019 O\n0.774231 0.258612 0.235801 O\n0.258612 0.774231 0.235801 O\n0.253075 0.253075 0.230763 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.371530306466149,
"density_atomic": 0.10230117884521323,
"volume": 156.40093477523652,
"volume_molar": 5.886677776325333,
"formula_full": "Li3 Mn1 Cr4 O8",
"formula_reduced": "Li3MnCr4O8",
"formula_anonymous": "AB3C4D8",
"energy": -128.5524365,
"energy_per_atom": -8.03452728125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.3924365,
"band_gap": 0.2466999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.991000Z",
"spacegroup": 12
},
{
"id": "mp-756838",
"created_at": "2022-09-04T14:44:28.493863Z",
"structure_string": "Mn3 Cr3 Sb2 O16\n1.0\n5.898918 0.005888 0.044289\n-2.944357 5.104185 -0.000302\n0.071118 0.040474 9.242141\nMn Cr Sb O\n3 3 2 16\ndirect\n0.659548 0.829923 0.209309 Mn\n0.831018 0.663526 0.712850 Mn\n0.830979 0.167461 0.712831 Mn\n0.165764 0.827810 0.215995 Cr\n0.167017 0.338507 0.214196 Cr\n0.336717 0.168331 0.713192 Cr\n0.331388 0.665484 0.492541 Sb\n0.662628 0.331045 0.991889 Sb\n0.162332 0.833531 0.599407 O\n0.040966 0.521937 0.342287 O\n0.340880 0.671992 0.107245 O\n0.995864 0.995904 0.300572 O\n0.987919 0.993889 0.809738 O\n0.162238 0.328721 0.599320 O\n0.484460 0.959880 0.336823 O\n0.485186 0.525547 0.336974 O\n0.328506 0.163639 0.098294 O\n0.668654 0.834390 0.601399 O\n0.526902 0.487018 0.838475 O\n0.527046 0.039988 0.838444 O\n0.678840 0.339505 0.609203 O\n0.831812 0.666433 0.100074 O\n0.961841 0.480814 0.834802 O\n0.831495 0.164930 0.099862 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"Sb",
"O"
],
"chemical_system": "Cr-Mn-O-Sb",
"density": 4.89260841833183,
"density_atomic": 0.08620314201648406,
"volume": 278.4121255743861,
"volume_molar": 6.985987539582288,
"formula_full": "Mn3 Cr3 Sb2 O16",
"formula_reduced": "Mn3Cr3(SbO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -190.12416375,
"energy_per_atom": -7.92184015625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.13116375,
"band_gap": 0.1566,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.999183,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.263000Z",
"spacegroup": 8
},
{
"id": "mp-756837",
"created_at": "2022-09-04T14:44:11.067905Z",
"structure_string": "Ca4 Zr3 Ta1 O12\n1.0\n5.629790 0.000000 0.000000\n-0.011432 5.799740 0.000000\n-0.006280 -0.064732 8.064521\nCa Zr Ta O\n4 3 1 12\ndirect\n0.987887 0.947208 0.748086 Ca\n0.490051 0.550696 0.251951 Ca\n0.509949 0.449304 0.748049 Ca\n0.012113 0.052792 0.251914 Ca\n0.500000 0.000000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.000000 0.500000 0.500000 Ta\n0.607151 0.961420 0.250976 O\n0.193317 0.788120 0.446530 O\n0.192936 0.803418 0.056376 O\n0.693467 0.694980 0.942825 O\n0.707333 0.696598 0.551432 O\n0.099577 0.535607 0.742428 O\n0.900423 0.464393 0.257572 O\n0.292667 0.303402 0.448568 O\n0.306533 0.305020 0.057175 O\n0.807064 0.196582 0.943624 O\n0.806683 0.211880 0.553470 O\n0.392849 0.038580 0.749024 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Zr",
"Ta",
"O"
],
"chemical_system": "Ca-O-Ta-Zr",
"density": 5.088652554917232,
"density_atomic": 0.07595400843368756,
"volume": 263.31724174190504,
"volume_molar": 7.928667471523499,
"formula_full": "Ca4 Zr3 Ta1 O12",
"formula_reduced": "Ca4Zr3TaO12",
"formula_anonymous": "AB3C4D12",
"energy": -176.06395077999997,
"energy_per_atom": -8.803197539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.81995078,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.767000Z",
"spacegroup": 2
},
{
"id": "mp-756836",
"created_at": "2022-09-04T14:39:05.759103Z",
"structure_string": "Li5 Cr2 Cu5 O12\n1.0\n4.248379 2.743055 0.000000\n-4.248379 2.743055 0.000000\n0.000000 0.380277 9.652492\nLi Cr Cu O\n5 2 5 12\ndirect\n0.840061 0.673606 0.253695 Li\n0.676453 0.845989 0.743508 Li\n0.326394 0.159939 0.746305 Li\n0.154011 0.323547 0.256492 Li\n0.084404 0.915596 0.500000 Li\n0.752886 0.247114 0.500000 Cr\n0.252549 0.747451 0.000000 Cr\n0.921348 0.078652 0.000000 Cu\n0.000548 0.506752 0.748957 Cu\n0.493248 0.999452 0.251043 Cu\n0.583363 0.416637 0.000000 Cu\n0.415016 0.584984 0.500000 Cu\n0.010942 0.209489 0.634328 O\n0.790511 0.989058 0.365672 O\n0.918431 0.415954 0.096736 O\n0.584046 0.081569 0.903264 O\n0.694983 0.524487 0.623382 O\n0.475513 0.305017 0.376618 O\n0.526928 0.694322 0.128624 O\n0.305678 0.473072 0.871376 O\n0.431045 0.921243 0.596687 O\n0.078757 0.568955 0.403313 O\n0.193749 0.010864 0.133934 O\n0.989136 0.806250 0.866066 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-Li-O",
"density": 4.786061603398615,
"density_atomic": 0.10668025047342697,
"volume": 224.9713503061016,
"volume_molar": 5.645038077127555,
"formula_full": "Li5 Cr2 Cu5 O12",
"formula_reduced": "Li5Cr2Cu5O12",
"formula_anonymous": "A2B5C5D12",
"energy": -143.85623475,
"energy_per_atom": -5.99400978125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.61423475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0283196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.935000Z",
"spacegroup": 5
},
{
"id": "mp-756835",
"created_at": "2022-09-04T14:47:43.633300Z",
"structure_string": "Li4 Mn1 Fe3 O8\n1.0\n5.093726 0.000000 0.000000\n-0.195715 5.527588 0.000000\n-0.020993 -0.028744 6.651845\nLi Mn Fe O\n4 1 3 8\ndirect\n0.997501 0.917132 0.378119 Li\n0.493573 0.583150 0.875974 Li\n0.990296 0.419791 0.123843 Li\n0.498546 0.086672 0.624041 Li\n0.498959 0.083549 0.127787 Mn\n0.002452 0.916237 0.870942 Fe\n0.494482 0.586641 0.374012 Fe\n0.995529 0.416788 0.624335 Fe\n0.377664 0.940123 0.875660 O\n0.401327 0.917182 0.374049 O\n0.890839 0.582983 0.862822 O\n0.871139 0.567165 0.384967 O\n0.372536 0.432684 0.614400 O\n0.375024 0.416155 0.139309 O\n0.891438 0.083755 0.635490 O\n0.875094 0.049996 0.114249 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 3.3534688916218216,
"density_atomic": 0.085429254532677,
"volume": 187.28947229523047,
"volume_molar": 7.049272281424988,
"formula_full": "Li4 Mn1 Fe3 O8",
"formula_reduced": "Li4MnFe3O8",
"formula_anonymous": "AB3C4D8",
"energy": -112.20245626,
"energy_per_atom": -7.01265351625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.27045626,
"band_gap": 0.5739000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9992811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.606000Z",
"spacegroup": 1
},
{
"id": "mp-756834",
"created_at": "2022-09-04T14:43:36.462500Z",
"structure_string": "Ho4 Cr4 O12\n1.0\n5.289693 0.000000 0.000000\n0.000000 5.597496 0.000000\n0.000000 0.000000 7.643002\nHo Cr O\n4 4 12\ndirect\n0.519388 0.568461 0.250000 Ho\n0.980612 0.068461 0.250000 Ho\n0.480612 0.431539 0.750000 Ho\n0.019388 0.931539 0.750000 Ho\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.384830 0.957564 0.250000 O\n0.115170 0.457564 0.250000 O\n0.615170 0.042436 0.750000 O\n0.884830 0.542436 0.750000 O\n0.809236 0.804566 0.058941 O\n0.690764 0.304566 0.441059 O\n0.190764 0.195434 0.558941 O\n0.309236 0.695434 0.941059 O\n0.190764 0.195434 0.941059 O\n0.309236 0.695434 0.558941 O\n0.809236 0.804566 0.441059 O\n0.690764 0.304566 0.058941 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ho",
"Cr",
"O"
],
"chemical_system": "Cr-Ho-O",
"density": 7.775765885564702,
"density_atomic": 0.08837751035720844,
"volume": 226.3019168469789,
"volume_molar": 6.814109987551611,
"formula_full": "Ho4 Cr4 O12",
"formula_reduced": "HoCrO3",
"formula_anonymous": "ABC3",
"energy": -180.91300627000004,
"energy_per_atom": -9.045650313500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.67300627,
"band_gap": 2.2162,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0006089,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.109000Z",
"spacegroup": 62
}
]
}