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=1751",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=1749",
"results": [
{
"id": "mp-757006",
"created_at": "2022-09-04T14:48:27.973021Z",
"structure_string": "Be4 Co8 O16\n1.0\n2.893400 0.000000 0.000000\n0.000000 8.998035 0.000000\n0.000000 0.000000 9.303741\nBe Co O\n4 8 16\ndirect\n0.750000 0.645956 0.110647 Be\n0.250000 0.854044 0.610647 Be\n0.750000 0.145956 0.389353 Be\n0.250000 0.354044 0.889353 Be\n0.750000 0.629168 0.798746 Co\n0.750000 0.619031 0.429740 Co\n0.250000 0.880969 0.929740 Co\n0.250000 0.870832 0.298746 Co\n0.750000 0.129168 0.701254 Co\n0.750000 0.119031 0.070260 Co\n0.250000 0.380969 0.570260 Co\n0.250000 0.370832 0.201254 Co\n0.750000 0.516632 0.614635 O\n0.750000 0.479270 0.125374 O\n0.250000 0.765580 0.751770 O\n0.750000 0.745032 0.973254 O\n0.250000 0.754968 0.473254 O\n0.750000 0.734420 0.251770 O\n0.250000 0.020730 0.625374 O\n0.250000 0.983368 0.114635 O\n0.750000 0.016632 0.885365 O\n0.750000 0.979270 0.374626 O\n0.250000 0.265580 0.748230 O\n0.750000 0.245032 0.526746 O\n0.250000 0.254968 0.026746 O\n0.750000 0.234420 0.248230 O\n0.250000 0.520730 0.874626 O\n0.250000 0.483368 0.385365 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Be",
"Co",
"O"
],
"chemical_system": "Be-Co-O",
"density": 5.234160531995462,
"density_atomic": 0.11559638804210857,
"volume": 242.22210117672856,
"volume_molar": 5.209627101675789,
"formula_full": "Be4 Co8 O16",
"formula_reduced": "Be(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -198.99493759,
"energy_per_atom": -7.106962056785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.89893759,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:19.400000Z",
"spacegroup": 62
},
{
"id": "mp-757005",
"created_at": "2022-09-04T14:42:58.833450Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n5.147488 0.425685 -0.069501\n0.945286 7.518644 -0.307861\n0.071470 -0.012971 8.054841\nLi Ni P O\n4 4 4 16\ndirect\n0.305350 0.184802 0.901923 Li\n0.314218 0.667241 0.577921 Li\n0.685788 0.332753 0.422077 Li\n0.694654 0.815201 0.098076 Li\n0.135406 0.944426 0.313571 Ni\n0.199256 0.476579 0.211179 Ni\n0.800726 0.523431 0.788815 Ni\n0.864582 0.055568 0.686442 Ni\n0.248951 0.279342 0.562286 P\n0.213242 0.776299 0.916541 P\n0.786761 0.223703 0.083460 P\n0.751049 0.720658 0.437714 P\n0.056877 0.163691 0.482025 O\n0.058773 0.284288 0.086843 O\n0.131623 0.343344 0.736254 O\n0.262414 0.441704 0.453446 O\n0.181808 0.959436 0.830135 O\n0.419383 0.633124 0.819500 O\n0.309131 0.794663 0.099375 O\n0.533506 0.172313 0.573395 O\n0.466494 0.827686 0.426605 O\n0.690878 0.205331 0.900624 O\n0.580613 0.366876 0.180499 O\n0.818200 0.040567 0.169865 O\n0.737591 0.558295 0.546551 O\n0.868370 0.656659 0.263745 O\n0.941226 0.715715 0.913159 O\n0.943130 0.836307 0.517975 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.457847289878049,
"density_atomic": 0.0907598208051741,
"volume": 308.50655886711223,
"volume_molar": 6.635249724574913,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -195.91200904,
"energy_per_atom": -6.996857465714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.75600904,
"band_gap": 3.0380000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.999571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.736000Z",
"spacegroup": 2
},
{
"id": "mp-757004",
"created_at": "2022-09-04T14:46:02.464752Z",
"structure_string": "Li4 Co3 Sn1 P4 O16\n1.0\n6.064766 0.000000 0.000000\n0.000000 4.825077 0.000000\n0.000000 0.229891 10.724816\nLi Co Sn P O\n4 3 1 4 16\ndirect\n0.251866 0.003854 0.013219 Li\n0.748134 0.003854 0.013219 Li\n0.745795 0.502023 0.485138 Li\n0.254205 0.502023 0.485138 Li\n0.000000 0.021326 0.274854 Co\n0.000000 0.484214 0.788952 Co\n0.500000 0.531274 0.214450 Co\n0.500000 0.992168 0.716467 Sn\n0.500000 0.088861 0.388330 P\n0.500000 0.434617 0.926362 P\n0.000000 0.586442 0.097849 P\n0.000000 0.879752 0.585924 P\n0.500000 0.220957 0.519943 O\n0.294629 0.221157 0.320167 O\n0.705371 0.221157 0.320167 O\n0.000000 0.193931 0.604591 O\n0.000000 0.267411 0.101052 O\n0.292283 0.321612 0.855049 O\n0.707717 0.321612 0.855049 O\n0.500000 0.286401 0.056216 O\n0.000000 0.715583 0.963714 O\n0.798407 0.718959 0.168539 O\n0.201593 0.718959 0.168539 O\n0.500000 0.751600 0.935315 O\n0.500000 0.771235 0.392250 O\n0.801154 0.723173 0.651006 O\n0.198846 0.723173 0.651006 O\n0.000000 0.792674 0.447495 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Co",
"Sn",
"P",
"O"
],
"chemical_system": "Co-Li-O-P-Sn",
"density": 3.7204417601086432,
"density_atomic": 0.08921746602122863,
"volume": 313.8398931139516,
"volume_molar": 6.749957187269898,
"formula_full": "Li4 Co3 Sn1 P4 O16",
"formula_reduced": "Li4Co3Sn(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -198.29260436,
"energy_per_atom": -7.081878727142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.38660436,
"band_gap": 1.529,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0118583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.776000Z",
"spacegroup": 6
},
{
"id": "mp-757002",
"created_at": "2022-09-04T14:45:56.374853Z",
"structure_string": "K2 Zr2 P2 C2 O14\n1.0\n6.714119 0.000000 0.000000\n0.000000 5.862521 0.000000\n0.000000 0.134563 10.049702\nK Zr P C O\n2 2 2 2 14\ndirect\n0.548749 0.746604 0.782235 K\n0.048749 0.253396 0.217765 K\n0.223996 0.222196 0.652317 Zr\n0.723996 0.777804 0.347683 Zr\n0.730224 0.271364 0.550201 P\n0.230224 0.728636 0.449799 P\n0.269399 0.277749 0.905706 C\n0.769399 0.722251 0.094294 C\n0.792989 0.695083 0.974494 O\n0.258734 0.074352 0.845102 O\n0.251214 0.448284 0.814960 O\n0.915001 0.231526 0.639623 O\n0.543289 0.229192 0.635708 O\n0.238045 0.896037 0.567735 O\n0.730512 0.519715 0.495305 O\n0.230512 0.480285 0.504695 O\n0.738045 0.103963 0.432265 O\n0.043289 0.770808 0.364292 O\n0.415001 0.768474 0.360377 O\n0.751214 0.551716 0.185040 O\n0.758734 0.925648 0.154898 O\n0.292989 0.304917 0.025506 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Zr",
"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-Zr",
"density": 2.3952901855425353,
"density_atomic": 0.055615526262625774,
"volume": 395.57298974592703,
"volume_molar": 10.828164659563678,
"formula_full": "K2 Zr2 P2 C2 O14",
"formula_reduced": "KZrPCO7",
"formula_anonymous": "ABCDE7",
"energy": -178.63658048999997,
"energy_per_atom": -8.119844567727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.01858049,
"band_gap": 3.8916,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.072000Z",
"spacegroup": 4
},
{
"id": "mp-757001",
"created_at": "2022-09-04T14:46:37.081526Z",
"structure_string": "Y15 Tm1 O24\n1.0\n5.346809 7.562775 0.000000\n-5.346809 7.562775 0.000000\n0.000000 7.560764 7.557694\nY Tm O\n15 1 24\ndirect\n0.000350 0.999610 0.749580 Y\n0.783143 0.216857 0.000000 Y\n0.249924 0.250823 0.782627 Y\n0.749177 0.750076 0.217373 Y\n0.967313 0.467298 0.532985 Y\n0.466338 0.966588 0.034035 Y\n0.000390 0.999650 0.250420 Y\n0.716971 0.283029 0.500000 Y\n0.499411 0.500258 0.250551 Y\n0.283049 0.716951 0.000000 Y\n0.499742 0.500589 0.749449 Y\n0.532702 0.032687 0.467015 Y\n0.033412 0.533662 0.965965 Y\n0.750761 0.750020 0.716674 Y\n0.249980 0.249239 0.283326 Y\n0.216316 0.783684 0.500000 Tm\n0.510501 0.229424 0.782107 O\n0.729111 0.010641 0.978024 O\n0.959814 0.761686 0.757965 O\n0.761329 0.957096 0.260896 O\n0.739078 0.542872 0.479109 O\n0.543109 0.738875 0.979283 O\n0.770576 0.489499 0.217893 O\n0.989359 0.270889 0.021976 O\n0.228056 0.968173 0.011046 O\n0.727967 0.468169 0.792672 O\n0.464682 0.728493 0.295812 O\n0.968057 0.228147 0.511155 O\n0.531831 0.272033 0.207328 O\n0.771853 0.031943 0.488845 O\n0.271507 0.535318 0.704188 O\n0.031827 0.771944 0.988954 O\n0.229198 0.510761 0.281899 O\n0.013651 0.729195 0.478525 O\n0.457128 0.260922 0.520891 O\n0.261125 0.456891 0.020717 O\n0.042904 0.238671 0.739104 O\n0.238314 0.040186 0.242035 O\n0.489239 0.770802 0.718101 O\n0.270805 0.986349 0.521475 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Y",
"Tm",
"O"
],
"chemical_system": "O-Tm-Y",
"density": 5.125219825695629,
"density_atomic": 0.06544324736646792,
"volume": 611.21661301446,
"volume_molar": 9.202081196058813,
"formula_full": "Y15 Tm1 O24",
"formula_reduced": "Y15TmO24",
"formula_anonymous": "AB15C24",
"energy": -379.30662135,
"energy_per_atom": -9.48266553375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.81862135,
"band_gap": 4.0577000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.587000Z",
"spacegroup": 5
},
{
"id": "mp-757000",
"created_at": "2022-09-04T14:43:01.585263Z",
"structure_string": "Li4 Mn3 Cr3 Cu2 O16\n1.0\n5.815374 0.000095 -0.005785\n-2.907601 5.034684 0.003379\n-0.011745 -0.000404 9.526795\nLi Mn Cr Cu O\n4 3 3 2 16\ndirect\n0.341338 0.670604 0.897280 Li\n0.993209 0.996919 0.997229 Li\n0.997356 0.998664 0.495856 Li\n0.671860 0.336123 0.397377 Li\n0.659112 0.830080 0.214815 Mn\n0.832969 0.663024 0.714004 Mn\n0.833040 0.169964 0.713970 Mn\n0.166293 0.830826 0.210916 Cr\n0.166804 0.337529 0.212302 Cr\n0.339201 0.169545 0.713705 Cr\n0.328352 0.663991 0.490564 Cu\n0.664437 0.331634 0.987997 Cu\n0.153731 0.835502 0.602573 O\n0.038555 0.520592 0.332634 O\n0.340627 0.670921 0.104449 O\n0.990013 0.994646 0.311995 O\n0.993198 0.996480 0.812245 O\n0.153673 0.318228 0.602541 O\n0.482847 0.963375 0.333167 O\n0.484432 0.520340 0.333509 O\n0.320370 0.158109 0.106508 O\n0.680150 0.840187 0.604784 O\n0.525720 0.488207 0.834225 O\n0.525650 0.037420 0.834133 O\n0.676834 0.338459 0.607472 O\n0.837592 0.677344 0.104741 O\n0.966849 0.483375 0.833180 O\n0.835784 0.158212 0.103672 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-Li-Mn-O",
"density": 4.355635497604574,
"density_atomic": 0.10038244673716677,
"volume": 278.933228966942,
"volume_molar": 5.999197026715122,
"formula_full": "Li4 Mn3 Cr3 Cu2 O16",
"formula_reduced": "Li4Mn3Cr3(CuO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -204.27484494,
"energy_per_atom": -7.295530176428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.28184494,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9999169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.380000Z",
"spacegroup": 8
},
{
"id": "mp-7570",
"created_at": "2022-09-04T14:45:23.866321Z",
"structure_string": "Ru2 F6\n1.0\n4.875516 -2.542090 0.000000\n4.875516 2.542090 0.000000\n3.550072 0.000000 4.198793\nRu F\n2 6\ndirect\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.602578 0.250000 0.897422 F\n0.897422 0.602578 0.250000 F\n0.750000 0.102578 0.397422 F\n0.102578 0.397422 0.750000 F\n0.397422 0.750000 0.102578 F\n0.250000 0.897422 0.602578 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ru",
"F"
],
"chemical_system": "F-Ru",
"density": 5.043701968749932,
"density_atomic": 0.0768641835724938,
"volume": 104.07968481776518,
"volume_molar": 7.834781402862711,
"formula_full": "Ru2 F6",
"formula_reduced": "RuF3",
"formula_anonymous": "AB3",
"energy": -45.14102248,
"energy_per_atom": -5.64262781,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.36902248,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.299000Z",
"spacegroup": 167
},
{
"id": "mp-757",
"created_at": "2022-09-04T14:43:57.911017Z",
"structure_string": "Li6 As2\n1.0\n2.187565 -3.788974 0.000000\n2.187565 3.788974 0.000000\n0.000000 0.000000 7.813255\nLi As\n6 2\ndirect\n0.000000 0.000000 0.250000 Li\n0.000000 0.000000 0.750000 Li\n0.333333 0.666667 0.584795 Li\n0.666667 0.333333 0.084795 Li\n0.666667 0.333333 0.415205 Li\n0.333333 0.666667 0.915205 Li\n0.333333 0.666667 0.250000 As\n0.666667 0.333333 0.750000 As\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Li",
"As"
],
"chemical_system": "As-Li",
"density": 2.4549847382791863,
"density_atomic": 0.06176542034821034,
"volume": 129.5223112689753,
"volume_molar": 9.750019875278792,
"formula_full": "Li6 As2",
"formula_reduced": "Li3As",
"formula_anonymous": "AB3",
"energy": -26.46679092,
"energy_per_atom": -3.308348865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.46679092,
"band_gap": 0.6364999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032171,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.188000Z",
"spacegroup": 194
},
{
"id": "mp-756998",
"created_at": "2022-09-04T14:39:33.816812Z",
"structure_string": "Cd4 H8 S8 O32\n1.0\n13.691414 0.000000 0.000000\n0.000000 5.446641 0.000000\n0.000000 0.364367 8.700788\nCd H S O\n4 8 8 32\ndirect\n0.046335 0.722403 0.745445 Cd\n0.453665 0.722403 0.245445 Cd\n0.546335 0.277597 0.754555 Cd\n0.953665 0.277597 0.254555 Cd\n0.745636 0.929971 0.572685 H\n0.754364 0.929971 0.072685 H\n0.276579 0.596819 0.696925 H\n0.223421 0.596819 0.196925 H\n0.776579 0.403181 0.803075 H\n0.723421 0.403181 0.303075 H\n0.245636 0.070029 0.927315 H\n0.254364 0.070029 0.427315 H\n0.406440 0.797138 0.624960 S\n0.642275 0.752665 0.944104 S\n0.093560 0.797138 0.124960 S\n0.857725 0.752665 0.444104 S\n0.142275 0.247335 0.555896 S\n0.906440 0.202862 0.875040 S\n0.357725 0.247335 0.055896 S\n0.593560 0.202862 0.375040 S\n0.653654 0.972934 0.842478 O\n0.920861 0.944381 0.839334 O\n0.846346 0.972934 0.342478 O\n0.579139 0.944381 0.339334 O\n0.138108 0.773216 0.971528 O\n0.773689 0.763260 0.568551 O\n0.361892 0.773216 0.471528 O\n0.726311 0.763260 0.068551 O\n0.951923 0.738313 0.521275 O\n0.548077 0.738313 0.021275 O\n0.329092 0.695474 0.745726 O\n0.170908 0.695474 0.245726 O\n0.496050 0.653187 0.648531 O\n0.003950 0.653187 0.148531 O\n0.664444 0.521581 0.866389 O\n0.835556 0.521581 0.366389 O\n0.164444 0.478419 0.633611 O\n0.335556 0.478419 0.133611 O\n0.996050 0.346813 0.851469 O\n0.503950 0.346813 0.351469 O\n0.829092 0.304526 0.754274 O\n0.670908 0.304526 0.254274 O\n0.451923 0.261687 0.978725 O\n0.048077 0.261687 0.478725 O\n0.273689 0.236740 0.931449 O\n0.638108 0.226784 0.528472 O\n0.226311 0.236740 0.431449 O\n0.861892 0.226784 0.028472 O\n0.420861 0.055619 0.660666 O\n0.153654 0.027066 0.657522 O\n0.079139 0.055619 0.160666 O\n0.346346 0.027066 0.157522 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Cd",
"H",
"S",
"O"
],
"chemical_system": "Cd-H-O-S",
"density": 3.1381790250356154,
"density_atomic": 0.08014338892428156,
"volume": 648.8370494181239,
"volume_molar": 7.514207772882727,
"formula_full": "Cd4 H8 S8 O32",
"formula_reduced": "CdH2(SO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -309.05410564,
"energy_per_atom": -5.9433481853846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.07010564,
"band_gap": 4.189,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032861,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.830000Z",
"spacegroup": 14
},
{
"id": "mp-756996",
"created_at": "2022-09-04T14:39:49.378456Z",
"structure_string": "Li2 V4 F14\n1.0\n-3.562851 3.769138 5.375200\n3.562851 -3.769138 5.375200\n3.562851 3.769138 -5.375200\nLi V F\n2 4 14\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.049885 0.294363 0.244478 F\n0.181373 0.942633 0.366211 F\n0.576422 0.942633 0.761261 F\n0.549885 0.305407 0.755522 F\n0.250000 0.094536 0.844536 F\n0.681373 0.315161 0.238739 F\n0.076422 0.315161 0.633789 F\n0.923578 0.684839 0.366211 F\n0.318627 0.684839 0.761261 F\n0.750000 0.905464 0.155464 F\n0.450115 0.694593 0.244478 F\n0.423578 0.057367 0.238739 F\n0.818627 0.057367 0.633789 F\n0.950115 0.705637 0.755522 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.781404166227441,
"density_atomic": 0.06926848311440299,
"volume": 288.731600589091,
"volume_molar": 8.693911703038024,
"formula_full": "Li2 V4 F14",
"formula_reduced": "LiV2F7",
"formula_anonymous": "AB2C7",
"energy": -130.58166104999998,
"energy_per_atom": -6.529083052499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.31366105,
"band_gap": 1.3617,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.890000Z",
"spacegroup": 74
},
{
"id": "mp-756995",
"created_at": "2022-09-04T14:39:18.475868Z",
"structure_string": "Li4 Fe4 P4 O20\n1.0\n7.986187 0.000000 0.000000\n0.000000 7.049785 0.000000\n0.000000 3.433400 6.403166\nLi Fe P O\n4 4 4 20\ndirect\n0.562382 0.279444 0.252193 Li\n0.937618 0.779444 0.252193 Li\n0.062382 0.220556 0.747807 Li\n0.437618 0.720556 0.747807 Li\n0.246484 0.499898 0.249919 Fe\n0.253516 0.999898 0.249919 Fe\n0.746484 0.000102 0.750081 Fe\n0.753516 0.500102 0.750081 Fe\n0.608271 0.748512 0.250398 P\n0.108271 0.751488 0.749602 P\n0.891729 0.248512 0.250398 P\n0.391729 0.251488 0.749602 P\n0.322279 0.251269 0.249509 O\n0.000734 0.422989 0.263318 O\n0.735018 0.847761 0.064973 O\n0.764052 0.152182 0.435105 O\n0.500371 0.571527 0.239567 O\n0.177721 0.751269 0.249509 O\n0.499266 0.922989 0.263318 O\n0.764982 0.347761 0.064973 O\n0.000371 0.928473 0.760433 O\n0.264052 0.347818 0.564895 O\n0.735948 0.652182 0.435105 O\n0.999629 0.071527 0.239567 O\n0.235018 0.652239 0.935027 O\n0.500734 0.077011 0.736682 O\n0.822279 0.248731 0.750491 O\n0.499629 0.428473 0.760433 O\n0.235948 0.847818 0.564895 O\n0.264982 0.152239 0.935027 O\n0.999266 0.577011 0.736682 O\n0.677721 0.748731 0.750491 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.2014055622206268,
"density_atomic": 0.08876461421260635,
"volume": 360.5040171002665,
"volume_molar": 6.784393548510161,
"formula_full": "Li4 Fe4 P4 O20",
"formula_reduced": "LiFePO5",
"formula_anonymous": "ABCD5",
"energy": -231.66079696,
"energy_per_atom": -7.239399905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.89679696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.999674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.930000Z",
"spacegroup": 14
},
{
"id": "mp-756994",
"created_at": "2022-09-04T14:46:40.205384Z",
"structure_string": "Li7 Fe7 Si1 O16\n1.0\n5.112476 0.000000 0.000000\n0.012082 5.557493 0.000000\n0.016649 0.018338 13.083606\nLi Fe Si O\n7 7 1 16\ndirect\n0.007545 0.918229 0.811827 Li\n0.506354 0.585339 0.560223 Li\n0.504588 0.584111 0.063861 Li\n0.013511 0.424280 0.436134 Li\n0.008529 0.419099 0.939106 Li\n0.500284 0.065509 0.191885 Li\n0.507295 0.081727 0.687167 Li\n0.002897 0.920663 0.062074 Fe\n0.006497 0.919761 0.563263 Fe\n0.505945 0.583204 0.813096 Fe\n0.006943 0.416392 0.686560 Fe\n0.010122 0.421169 0.190387 Fe\n0.500613 0.077398 0.431426 Fe\n0.502687 0.083714 0.937035 Fe\n0.501870 0.573658 0.313630 Si\n0.625890 0.929656 0.059091 O\n0.629114 0.933368 0.553925 O\n0.574108 0.861998 0.319472 O\n0.613760 0.911897 0.817444 O\n0.113593 0.589411 0.566451 O\n0.110050 0.590561 0.069728 O\n0.182469 0.537400 0.309256 O\n0.129949 0.572021 0.807809 O\n0.629544 0.429858 0.690651 O\n0.630147 0.448069 0.208841 O\n0.612487 0.419360 0.415008 O\n0.612183 0.413287 0.934276 O\n0.122128 0.104772 0.172871 O\n0.112349 0.087138 0.684643 O\n0.137537 0.094209 0.451187 O\n0.127610 0.072172 0.939621 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.232188847537105,
"density_atomic": 0.08339193091641044,
"volume": 371.73860419509253,
"volume_molar": 7.2214909689960445,
"formula_full": "Li7 Fe7 Si1 O16",
"formula_reduced": "Li7Fe7SiO16",
"formula_anonymous": "AB7C7D16",
"energy": -219.94085467,
"energy_per_atom": -7.09486627967742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.15685467,
"band_gap": 1.6477,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 35.0067848,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.844000Z",
"spacegroup": 1
}
]
}