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=82",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=80",
"results": [
{
"id": "mp-674221",
"created_at": "2022-09-04T14:44:21.933624Z",
"structure_string": "Ti5 Fe15 O30\n1.0\n23.350381 -2.567531 0.000000\n23.350381 2.567531 0.000000\n23.068063 0.000000 4.438124\nTi Fe O\n5 15 30\ndirect\n0.229417 0.229417 0.229417 Ti\n0.629521 0.629521 0.629521 Ti\n0.029547 0.029547 0.029547 Ti\n0.429630 0.429630 0.429630 Ti\n0.170461 0.170461 0.170461 Ti\n0.828941 0.828941 0.828941 Fe\n0.271161 0.271161 0.271161 Fe\n0.671111 0.671111 0.671111 Fe\n0.071039 0.071039 0.071039 Fe\n0.128548 0.128548 0.128548 Fe\n0.471324 0.471324 0.471324 Fe\n0.529835 0.529835 0.529835 Fe\n0.870036 0.870036 0.870036 Fe\n0.570976 0.570976 0.570976 Fe\n0.929239 0.929239 0.929239 Fe\n0.971112 0.971112 0.971112 Fe\n0.329294 0.329294 0.329294 Fe\n0.371039 0.371039 0.371039 Fe\n0.729399 0.729399 0.729399 Fe\n0.770827 0.770827 0.770827 Fe\n0.872345 0.240834 0.536937 O\n0.642817 0.935084 0.272473 O\n0.272473 0.642817 0.935084 O\n0.643905 0.351518 0.953301 O\n0.042555 0.335544 0.672428 O\n0.672428 0.042555 0.335544 O\n0.044825 0.750952 0.353114 O\n0.736412 0.073194 0.441074 O\n0.441074 0.736412 0.073194 O\n0.073194 0.441074 0.736412 O\n0.750489 0.447729 0.150551 O\n0.447729 0.150551 0.750489 O\n0.154124 0.448518 0.848683 O\n0.848683 0.154124 0.448518 O\n0.448518 0.848683 0.154124 O\n0.527580 0.159608 0.862388 O\n0.159608 0.862388 0.527580 O\n0.862388 0.527580 0.159608 O\n0.536937 0.872345 0.240834 O\n0.240834 0.536937 0.872345 O\n0.952357 0.553093 0.243114 O\n0.553093 0.243114 0.952357 O\n0.243114 0.952357 0.553093 O\n0.935084 0.272473 0.642817 O\n0.351518 0.953301 0.643905 O\n0.953301 0.643905 0.351518 O\n0.335544 0.672428 0.042555 O\n0.750952 0.353114 0.044825 O\n0.353114 0.044825 0.750952 O\n0.150551 0.750489 0.447729 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.858434853604885,
"density_atomic": 0.09395738247791131,
"volume": 532.1561614570801,
"volume_molar": 6.409438621191645,
"formula_full": "Ti5 Fe15 O30",
"formula_reduced": "Ti(FeO2)3",
"formula_anonymous": "AB3C6",
"energy": -421.51663513,
"energy_per_atom": -8.4303327026,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.06663513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.0003729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.185000Z",
"spacegroup": 146
},
{
"id": "mp-849618",
"created_at": "2022-09-04T14:41:12.906574Z",
"structure_string": "Li10 Mn15 B15 O45\n1.0\n8.243196 0.000000 0.000000\n-4.111959 7.180034 0.000000\n-0.188079 -0.231345 15.847314\nLi Mn B O\n10 15 15 45\ndirect\n0.703962 0.720451 0.503344 Li\n0.697964 0.713553 0.902275 Li\n0.702354 0.729248 0.098577 Li\n0.019582 0.306648 0.297825 Li\n0.030492 0.296640 0.700298 Li\n0.008507 0.293771 0.101430 Li\n0.287036 0.981659 0.501765 Li\n0.289426 0.982727 0.697282 Li\n0.266989 0.969237 0.899767 Li\n0.285572 0.987527 0.300340 Li\n0.988148 0.618422 0.993346 Mn\n0.980049 0.637221 0.395157 Mn\n0.984189 0.600667 0.593543 Mn\n0.976497 0.630335 0.793180 Mn\n0.991204 0.648033 0.196838 Mn\n0.660098 0.014852 0.402460 Mn\n0.656882 0.006740 0.802501 Mn\n0.654908 0.010630 0.602047 Mn\n0.629341 0.003002 0.200521 Mn\n0.616795 0.016356 0.000881 Mn\n0.397289 0.382427 0.204976 Mn\n0.371108 0.363640 0.805338 Mn\n0.345839 0.342894 0.005130 Mn\n0.360835 0.364409 0.403198 Mn\n0.381049 0.370800 0.604398 Mn\n0.974636 0.988234 0.997777 B\n0.334324 0.664034 0.100138 B\n0.331954 0.669533 0.902447 B\n0.013336 0.022494 0.198095 B\n0.326621 0.664168 0.297993 B\n0.331883 0.664681 0.698534 B\n0.336690 0.678052 0.502640 B\n0.011351 0.999517 0.800812 B\n0.006719 0.001319 0.399568 B\n0.011640 0.991311 0.601612 B\n0.667503 0.333816 0.295948 B\n0.675850 0.326062 0.697143 B\n0.664066 0.341627 0.100389 B\n0.647843 0.320869 0.902450 B\n0.664759 0.332248 0.502761 B\n0.821845 0.890068 0.811479 O\n0.816788 0.887913 0.408406 O\n0.819782 0.896005 0.596499 O\n0.821335 0.922881 0.184990 O\n0.778726 0.887838 0.998994 O\n0.418767 0.554313 0.112002 O\n0.411601 0.557658 0.909034 O\n0.412581 0.561628 0.504114 O\n0.397650 0.541350 0.297617 O\n0.396694 0.541522 0.708462 O\n0.454979 0.854564 0.091657 O\n0.449530 0.866079 0.905375 O\n0.454276 0.868540 0.500521 O\n0.446392 0.855006 0.700882 O\n0.443687 0.854746 0.299677 O\n0.082479 0.190323 0.388687 O\n0.093086 0.190669 0.797594 O\n0.106099 0.182855 0.610818 O\n0.068811 0.177142 0.012616 O\n0.105177 0.217053 0.200348 O\n0.143454 0.584132 0.097436 O\n0.134918 0.588389 0.298237 O\n0.144576 0.604971 0.891512 O\n0.136311 0.584647 0.687501 O\n0.143889 0.608238 0.501212 O\n0.123018 0.917091 0.793167 O\n0.124621 0.924606 0.401619 O\n0.111755 0.895847 0.597934 O\n0.108912 0.926716 0.209060 O\n0.070362 0.893474 0.981661 O\n0.757552 0.214559 0.706036 O\n0.739870 0.213297 0.299553 O\n0.731847 0.216223 0.092949 O\n0.726877 0.207196 0.914141 O\n0.741691 0.220194 0.506560 O\n0.790158 0.516256 0.680589 O\n0.780057 0.522297 0.292514 O\n0.783131 0.531324 0.092985 O\n0.762251 0.508728 0.888120 O\n0.785091 0.529329 0.502770 O\n0.485673 0.254898 0.704367 O\n0.470676 0.258298 0.294540 O\n0.474722 0.269537 0.114899 O\n0.454430 0.243163 0.906092 O\n0.472208 0.262336 0.500048 O\n",
"nsites": 85,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1435546242520087,
"density_atomic": 0.09062356349938781,
"volume": 937.9459019019287,
"volume_molar": 6.645226172374784,
"formula_full": "Li10 Mn15 B15 O45",
"formula_reduced": "Li2Mn3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -686.0630170500001,
"energy_per_atom": -8.071329612352942,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -630.12801705,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.0001665,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.413000Z",
"spacegroup": 1
},
{
"id": "mp-780778",
"created_at": "2022-09-04T14:39:30.995929Z",
"structure_string": "Li4 Mn14 P16 O56\n1.0\n4.403753 -5.012277 0.000000\n4.403753 5.012277 0.000000\n0.000000 0.000000 24.491210\nLi Mn P O\n4 14 16 56\ndirect\n0.662863 0.033374 0.201454 Li\n0.966626 0.337137 0.298546 Li\n0.033374 0.662863 0.798546 Li\n0.337137 0.966626 0.701454 Li\n0.330084 0.032425 0.366263 Mn\n0.072395 0.072395 0.500000 Mn\n0.718013 0.281987 0.750000 Mn\n0.576183 0.295254 0.118556 Mn\n0.305154 0.305154 0.000000 Mn\n0.032425 0.330084 0.633737 Mn\n0.704746 0.423817 0.381444 Mn\n0.295254 0.576183 0.881444 Mn\n0.967575 0.669916 0.133737 Mn\n0.694846 0.694846 0.500000 Mn\n0.423817 0.704746 0.618556 Mn\n0.281987 0.718013 0.250000 Mn\n0.927605 0.927605 0.000000 Mn\n0.669916 0.967575 0.866263 Mn\n0.179697 0.074635 0.876416 P\n0.594227 0.188045 0.497415 P\n0.519892 0.239326 0.620874 P\n0.074635 0.179697 0.123584 P\n0.296337 0.212116 0.232872 P\n0.212116 0.296337 0.767128 P\n0.811955 0.405773 0.002585 P\n0.760674 0.480108 0.879126 P\n0.239326 0.519892 0.379126 P\n0.188045 0.594227 0.502585 P\n0.787884 0.703663 0.267128 P\n0.703663 0.787884 0.732872 P\n0.925365 0.820303 0.623584 P\n0.480108 0.760674 0.120874 P\n0.405773 0.811955 0.997415 P\n0.820303 0.925365 0.376416 P\n0.742444 0.029245 0.496937 O\n0.426677 0.021984 0.628504 O\n0.671673 0.083648 0.368822 O\n0.283496 0.039817 0.275198 O\n0.025948 0.010761 0.400772 O\n0.010761 0.025948 0.599228 O\n0.384057 0.100030 0.478199 O\n0.136634 0.120944 0.185495 O\n0.120944 0.136634 0.814505 O\n0.970755 0.257556 0.003063 O\n0.395598 0.209109 0.743767 O\n0.701649 0.287424 0.844943 O\n0.712576 0.298351 0.655057 O\n0.503886 0.255533 0.206673 O\n0.916352 0.328327 0.131178 O\n0.592317 0.273618 0.558972 O\n0.615112 0.320814 0.032060 O\n0.280118 0.263261 0.906327 O\n0.263261 0.280118 0.093673 O\n0.679186 0.384888 0.467940 O\n0.039817 0.283496 0.724802 O\n0.726382 0.407683 0.941028 O\n0.383593 0.360226 0.370193 O\n0.360226 0.383593 0.629807 O\n0.100030 0.384057 0.521801 O\n0.209109 0.395598 0.256233 O\n0.744467 0.496114 0.293327 O\n0.021984 0.426677 0.371496 O\n0.978016 0.573323 0.871496 O\n0.255533 0.503886 0.793327 O\n0.790891 0.604402 0.756233 O\n0.899970 0.615943 0.021801 O\n0.639774 0.616407 0.129807 O\n0.616407 0.639774 0.870193 O\n0.273618 0.592317 0.441028 O\n0.960183 0.716504 0.224802 O\n0.320814 0.615112 0.967940 O\n0.736739 0.719882 0.593673 O\n0.719882 0.736739 0.406327 O\n0.384888 0.679186 0.532060 O\n0.407683 0.726382 0.058972 O\n0.083648 0.671673 0.631178 O\n0.496114 0.744467 0.706673 O\n0.287424 0.701649 0.155057 O\n0.298351 0.712576 0.344943 O\n0.604402 0.790891 0.243767 O\n0.029245 0.742444 0.503063 O\n0.879056 0.863366 0.314505 O\n0.863366 0.879056 0.685495 O\n0.615943 0.899970 0.978199 O\n0.989239 0.974052 0.099228 O\n0.974052 0.989239 0.900772 O\n0.716504 0.960183 0.775198 O\n0.328327 0.916352 0.868822 O\n0.573323 0.978016 0.128504 O\n0.257556 0.970755 0.996937 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.3611363226438855,
"density_atomic": 0.0832423353131648,
"volume": 1081.1806235542563,
"volume_molar": 7.234468780031448,
"formula_full": "Li4 Mn14 P16 O56",
"formula_reduced": "Li2Mn7(P2O7)4",
"formula_anonymous": "A2B7C8D28",
"energy": -732.8194151499999,
"energy_per_atom": -8.14243794611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -670.99541515,
"band_gap": 3.529,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.0001036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.761000Z",
"spacegroup": 20
},
{
"id": "mp-769449",
"created_at": "2022-09-04T14:42:41.700804Z",
"structure_string": "Li8 Mn10 Fe8 O36\n1.0\n9.117539 0.014461 0.000002\n0.039366 24.909810 0.000092\n0.000002 0.000010 2.909926\nLi Mn Fe O\n8 10 8 36\ndirect\n0.178370 0.993152 0.000015 Li\n0.205938 0.203642 0.999999 Li\n0.291641 0.704393 0.999999 Li\n0.321282 0.493362 0.000002 Li\n0.678630 0.506086 0.999997 Li\n0.711540 0.293832 0.999998 Li\n0.793716 0.796416 0.000003 Li\n0.823017 0.006150 0.000001 Li\n0.999336 0.500012 0.000000 Mn\n0.005869 0.104932 0.000017 Mn\n0.149417 0.809294 0.499969 Mn\n0.349204 0.309028 0.500000 Mn\n0.494205 0.604650 0.000001 Mn\n0.497981 0.998956 0.000032 Mn\n0.506191 0.395089 0.999996 Mn\n0.647318 0.691870 0.499996 Mn\n0.851184 0.191650 0.500005 Mn\n0.992086 0.895345 0.999963 Mn\n0.019286 0.308238 0.000003 Fe\n0.147520 0.588356 0.499996 Fe\n0.351033 0.088451 0.500022 Fe\n0.486508 0.807851 0.999992 Fe\n0.514082 0.194619 0.000003 Fe\n0.648216 0.911531 0.500005 Fe\n0.853674 0.410790 0.500003 Fe\n0.986645 0.693903 0.999996 Fe\n0.997901 0.422863 0.000003 O\n0.002947 0.578279 0.999997 O\n0.041912 0.941618 0.499954 O\n0.048773 0.158462 0.500012 O\n0.118234 0.668365 0.499995 O\n0.102469 0.761230 0.999974 O\n0.142149 0.503560 0.500000 O\n0.152166 0.282712 0.500001 O\n0.185140 0.858453 0.999962 O\n0.203637 0.081047 0.000022 O\n0.298046 0.581500 0.999998 O\n0.312163 0.358611 0.999997 O\n0.348431 0.785153 0.499986 O\n0.355614 0.001915 0.500032 O\n0.393320 0.261079 0.000002 O\n0.386744 0.166422 0.500009 O\n0.452652 0.658793 0.499998 O\n0.455130 0.441840 0.499993 O\n0.494645 0.076030 0.000024 O\n0.503268 0.920996 0.000016 O\n0.547289 0.558660 0.500004 O\n0.545844 0.341530 0.499999 O\n0.617271 0.833006 0.499995 O\n0.602487 0.739690 0.999994 O\n0.640911 0.996045 0.500026 O\n0.651037 0.216996 0.500001 O\n0.686085 0.642604 0.999999 O\n0.704192 0.417262 0.000001 O\n0.796597 0.918538 0.999995 O\n0.815364 0.141495 0.000010 O\n0.848992 0.716727 0.499994 O\n0.857059 0.496445 0.500000 O\n0.895706 0.238323 0.000002 O\n0.883743 0.332688 0.500002 O\n0.952135 0.841213 0.499963 O\n0.956058 0.058256 0.500023 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.089595728411716,
"density_atomic": 0.09381294907203391,
"volume": 660.8895745553584,
"volume_molar": 6.419306523853037,
"formula_full": "Li8 Mn10 Fe8 O36",
"formula_reduced": "Li4Mn5(Fe2O9)2",
"formula_anonymous": "A4B4C5D18",
"energy": -466.99512843,
"energy_per_atom": -7.532179490806452,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.53512843,
"band_gap": 0.2585999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.0000487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.692000Z",
"spacegroup": 10
},
{
"id": "mp-773043",
"created_at": "2022-09-04T14:39:58.504766Z",
"structure_string": "Li8 Fe16 O32\n1.0\n8.313051 0.000168 -0.011238\n0.000180 8.325810 0.004567\n-0.011406 0.004882 8.311271\nLi Fe O\n8 16 32\ndirect\n0.120818 0.874392 0.375263 Li\n0.253322 0.751334 0.744906 Li\n0.249355 0.251484 0.244694 Li\n0.376337 0.123306 0.878925 Li\n0.623089 0.626291 0.620681 Li\n0.754889 0.748816 0.251745 Li\n0.751953 0.249280 0.747728 Li\n0.878886 0.374437 0.125120 Li\n0.997633 0.501722 0.498919 Fe\n0.119794 0.620139 0.122686 Fe\n0.119559 0.378692 0.880647 Fe\n0.125664 0.120968 0.622026 Fe\n0.373727 0.881297 0.123953 Fe\n0.377999 0.620341 0.378621 Fe\n0.379947 0.377217 0.625114 Fe\n0.497100 0.497556 0.003829 Fe\n0.501281 0.995228 0.503482 Fe\n0.621886 0.879673 0.879989 Fe\n0.622693 0.122253 0.123501 Fe\n0.622630 0.377359 0.378083 Fe\n0.873136 0.620468 0.877181 Fe\n0.876638 0.879329 0.621029 Fe\n0.875784 0.122944 0.378671 Fe\n0.997730 0.003355 0.002529 Fe\n0.095302 0.130360 0.382716 O\n0.097238 0.886620 0.627042 O\n0.121863 0.610157 0.892346 O\n0.125046 0.394340 0.104735 O\n0.121856 0.144174 0.871978 O\n0.129535 0.369104 0.637205 O\n0.139497 0.619455 0.357957 O\n0.134502 0.861521 0.120416 O\n0.362716 0.131043 0.617269 O\n0.359158 0.376794 0.865421 O\n0.360648 0.629676 0.138620 O\n0.382985 0.854104 0.366674 O\n0.373336 0.614564 0.596984 O\n0.390411 0.390256 0.378671 O\n0.401893 0.114060 0.129733 O\n0.403452 0.873554 0.885243 O\n0.615296 0.375234 0.599042 O\n0.603463 0.602544 0.368025 O\n0.622448 0.890659 0.109731 O\n0.628379 0.105728 0.897799 O\n0.624056 0.357515 0.139119 O\n0.636319 0.135543 0.364841 O\n0.641739 0.878069 0.644996 O\n0.634370 0.635521 0.884786 O\n0.856346 0.361530 0.377100 O\n0.858475 0.121964 0.143361 O\n0.862831 0.870681 0.864541 O\n0.876090 0.646533 0.629572 O\n0.868426 0.897771 0.396564 O\n0.878062 0.110332 0.608101 O\n0.899214 0.386840 0.873434 O\n0.903197 0.625948 0.116735 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.217493638957693,
"density_atomic": 0.09734969358517494,
"volume": 575.2457756942345,
"volume_molar": 6.186091130046547,
"formula_full": "Li8 Fe16 O32",
"formula_reduced": "Li(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -399.91229823,
"energy_per_atom": -7.141291039821428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.83229823,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.0000433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.911000Z",
"spacegroup": 1
},
{
"id": "mp-647532",
"created_at": "2022-09-04T14:40:12.499896Z",
"structure_string": "Eu10 P6 Cl2 O24\n1.0\n4.984329 -8.633111 0.000000\n4.984329 8.633111 0.000000\n0.000000 0.000000 7.204706\nEu P Cl O\n10 6 2 24\ndirect\n0.333333 0.666667 0.998531 Eu\n0.745855 0.754543 0.750000 Eu\n0.254145 0.245457 0.250000 Eu\n0.991312 0.745855 0.250000 Eu\n0.754543 0.008688 0.250000 Eu\n0.666667 0.333333 0.001469 Eu\n0.245457 0.991312 0.750000 Eu\n0.008688 0.254145 0.750000 Eu\n0.333333 0.666667 0.501469 Eu\n0.666667 0.333333 0.498531 Eu\n0.372089 0.964649 0.250000 P\n0.407440 0.372089 0.750000 P\n0.035351 0.407440 0.250000 P\n0.592560 0.627911 0.250000 P\n0.627911 0.035351 0.750000 P\n0.964649 0.592560 0.750000 P\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.266047 0.908452 0.424789 O\n0.266047 0.908452 0.075211 O\n0.117978 0.588084 0.250000 O\n0.478666 0.144199 0.250000 O\n0.642405 0.733953 0.075211 O\n0.855801 0.334467 0.250000 O\n0.144199 0.665533 0.750000 O\n0.588084 0.470106 0.750000 O\n0.733953 0.091548 0.924789 O\n0.529894 0.117978 0.750000 O\n0.470106 0.882022 0.250000 O\n0.908452 0.642405 0.924789 O\n0.357595 0.266047 0.924789 O\n0.091548 0.357595 0.075211 O\n0.521334 0.855801 0.750000 O\n0.357595 0.266047 0.575211 O\n0.411916 0.529894 0.250000 O\n0.334467 0.478666 0.750000 O\n0.733953 0.091548 0.575211 O\n0.908452 0.642405 0.575211 O\n0.642405 0.733953 0.424789 O\n0.665533 0.521334 0.250000 O\n0.882022 0.411916 0.750000 O\n0.091548 0.357595 0.424789 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Eu",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Eu-O-P",
"density": 5.7857250207099105,
"density_atomic": 0.06773747526487332,
"volume": 620.0408243113244,
"volume_molar": 8.890412192736253,
"formula_full": "Eu10 P6 Cl2 O24",
"formula_reduced": "Eu5P3ClO12",
"formula_anonymous": "AB3C5D12",
"energy": -394.30801487,
"energy_per_atom": -9.388286068333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.59201487,
"band_gap": 0.6848000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 70.0000395,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.592000Z",
"spacegroup": 176
},
{
"id": "mp-1205160",
"created_at": "2022-09-04T14:43:55.053354Z",
"structure_string": "Rb18 Fe14 P20 O80\n1.0\n-9.396981 0.000008 3.522561\n-0.001552 0.000019 -13.682004\n0.000023 -16.779745 0.000023\nRb Fe P O\n18 14 20 80\ndirect\n0.919069 0.706641 0.427674 Rb\n0.580931 0.293359 0.927678 Rb\n0.080931 0.293359 0.572326 Rb\n0.419069 0.706641 0.072322 Rb\n0.966297 0.357053 0.783404 Rb\n0.533703 0.642949 0.283398 Rb\n0.033703 0.642947 0.216596 Rb\n0.466297 0.357051 0.716602 Rb\n0.261673 0.780279 0.816932 Rb\n0.238321 0.219720 0.316932 Rb\n0.738327 0.219721 0.183068 Rb\n0.761679 0.780280 0.683068 Rb\n-0.000000 0.500000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.344849 0.955215 0.408841 Rb\n0.155152 0.044784 0.908835 Rb\n0.655151 0.044785 0.591159 Rb\n0.844848 0.955216 0.091165 Rb\n-0.000000 -0.000000 0.500000 Fe\n0.500000 -0.000000 0.000000 Fe\n0.987945 0.588653 0.632018 Fe\n0.512052 0.411351 0.132021 Fe\n0.012055 0.411347 0.367982 Fe\n0.487948 0.588649 0.867979 Fe\n0.359476 0.719877 0.556900 Fe\n0.140535 0.280124 0.056898 Fe\n0.640524 0.280123 0.443100 Fe\n0.859465 0.719876 0.943102 Fe\n0.307684 0.056218 0.688750 Fe\n0.192315 0.943785 0.188753 Fe\n0.692316 0.943782 0.311250 Fe\n0.807685 0.056215 0.811247 Fe\n0.681702 0.572286 0.043065 P\n0.818299 0.427714 0.543064 P\n0.318298 0.427714 0.956935 P\n0.181701 0.572286 0.456936 P\n0.658436 0.818299 0.472065 P\n0.841566 0.181701 0.972065 P\n0.341564 0.181701 0.527935 P\n0.158434 0.818299 0.027935 P\n0.143999 0.845982 0.597108 P\n0.356002 0.154018 0.097108 P\n0.856001 0.154018 0.402892 P\n0.643998 0.845982 0.902892 P\n0.998986 0.933764 0.301199 P\n0.501014 0.066236 0.801199 P\n0.001014 0.066236 0.698801 P\n0.498986 0.933764 0.198801 P\n0.279277 0.560637 0.703363 P\n0.220723 0.439364 0.203362 P\n0.720723 0.439363 0.296637 P\n0.779277 0.560636 0.796638 P\n0.138622 0.609447 0.538527 O\n0.361377 0.390553 0.038526 O\n0.861378 0.390553 0.461473 O\n0.638623 0.609447 0.961474 O\n0.825625 0.542762 0.542749 O\n0.674375 0.457238 0.042748 O\n0.174375 0.457238 0.457251 O\n0.325625 0.542762 0.957252 O\n0.337981 0.651664 0.449995 O\n0.162020 0.348337 0.949993 O\n0.662019 0.348336 0.550005 O\n0.837980 0.651663 0.050007 O\n0.915152 0.423161 0.613716 O\n0.584848 0.576839 0.113716 O\n0.084848 0.576839 0.386284 O\n0.415152 0.423161 0.886284 O\n0.812181 0.881054 0.498474 O\n0.687817 0.118946 0.998474 O\n0.187819 0.118946 0.501526 O\n0.312184 0.881054 0.001526 O\n0.644361 0.711506 0.440358 O\n0.855638 0.288493 0.940358 O\n0.355639 0.288494 0.559642 O\n0.144362 0.711507 0.059642 O\n0.559160 0.810777 0.546552 O\n0.940844 0.189225 0.046551 O\n0.440840 0.189223 0.453448 O\n0.059156 0.810775 0.953449 O\n0.392872 0.115067 0.590732 O\n0.107129 0.884934 0.090734 O\n0.607128 0.884933 0.409268 O\n0.892871 0.115066 0.909266 O\n0.025019 0.741701 0.617064 O\n0.474980 0.258299 0.117064 O\n0.974981 0.258299 0.382936 O\n0.525020 0.741701 0.882936 O\n0.102608 0.898344 0.524491 O\n0.397392 0.101656 0.024490 O\n0.897392 0.101656 0.475509 O\n0.602608 0.898344 0.975510 O\n0.170656 0.916425 0.672419 O\n0.329345 0.083576 0.172419 O\n0.829344 0.083575 0.327581 O\n0.670655 0.916424 0.827581 O\n0.286458 0.829887 0.574704 O\n0.213544 0.170113 0.074703 O\n0.713542 0.170113 0.425296 O\n0.786456 0.829887 0.925297 O\n0.044939 0.985382 0.382742 O\n0.455061 0.014618 0.882742 O\n0.955061 0.014618 0.617258 O\n0.544939 0.985382 0.117258 O\n0.164435 0.122873 0.704813 O\n0.335565 0.877128 0.204813 O\n0.835565 0.877127 0.295187 O\n0.664435 0.122872 0.795187 O\n0.445612 0.987080 0.730880 O\n0.054388 0.012921 0.230880 O\n0.554388 0.012920 0.269120 O\n0.945612 0.987079 0.769120 O\n0.419897 0.144066 0.783793 O\n0.080104 0.855934 0.283793 O\n0.580103 0.855934 0.216207 O\n0.919896 0.144066 0.716207 O\n0.748908 0.551929 0.319593 O\n0.751091 0.448070 0.819593 O\n0.251092 0.448071 0.680407 O\n0.248909 0.551930 0.180407 O\n0.846997 0.588338 0.712699 O\n0.653003 0.411662 0.212699 O\n0.153003 0.411662 0.287301 O\n0.346998 0.588338 0.787301 O\n0.140194 0.588973 0.706473 O\n0.359806 0.411028 0.206472 O\n0.859806 0.411027 0.293527 O\n0.640194 0.588972 0.793528 O\n0.386512 0.638671 0.642845 O\n0.113491 0.361329 0.142845 O\n0.613488 0.361329 0.357155 O\n0.886509 0.638671 0.857155 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Rb",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Rb",
"density": 3.247779131748235,
"density_atomic": 0.06118318006422282,
"volume": 2157.4556906235034,
"volume_molar": 9.842804433634658,
"formula_full": "Rb18 Fe14 P20 O80",
"formula_reduced": "Rb9Fe7(PO4)10",
"formula_anonymous": "A7B9C10D40",
"energy": -966.15447989,
"energy_per_atom": -7.319352120378787,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -879.61047989,
"band_gap": 2.4262,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 70.0000134,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.016000Z",
"spacegroup": 14
},
{
"id": "mp-768066",
"created_at": "2022-09-04T14:45:23.225137Z",
"structure_string": "Li8 Mn10 Fe8 O36\n1.0\n2.909926 0.000000 0.000000\n0.000000 9.117550 0.000000\n0.000000 0.078874 24.909716\nLi Mn Fe O\n8 10 8 36\ndirect\n0.000000 0.822324 0.006499 Li\n0.000000 0.794756 0.796009 Li\n0.000000 0.709053 0.295258 Li\n0.000000 0.679412 0.506289 Li\n0.000000 0.320588 0.493711 Li\n0.000000 0.290947 0.704742 Li\n0.000000 0.205244 0.203991 Li\n0.000000 0.177676 0.993501 Li\n0.000000 0.000000 0.500000 Mn\n0.000000 0.994825 0.894720 Mn\n0.500000 0.851277 0.190357 Mn\n0.500000 0.651490 0.690623 Mn\n0.000000 0.506489 0.395001 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.493511 0.604999 Mn\n0.500000 0.348510 0.309377 Mn\n0.500000 0.148723 0.809643 Mn\n0.000000 0.005175 0.105280 Mn\n0.000000 0.981408 0.691413 Fe\n0.500000 0.853173 0.411295 Fe\n0.500000 0.649661 0.911201 Fe\n0.000000 0.514186 0.191801 Fe\n0.000000 0.485814 0.808199 Fe\n0.500000 0.350339 0.088799 Fe\n0.500000 0.146827 0.588705 Fe\n0.000000 0.018592 0.308587 Fe\n0.000000 0.002793 0.576789 O\n0.000000 0.997207 0.423211 O\n0.500000 0.958782 0.058034 O\n0.500000 0.951921 0.841189 O\n0.500000 0.882460 0.331286 O\n0.000000 0.898224 0.238422 O\n0.500000 0.858545 0.496092 O\n0.500000 0.848528 0.716939 O\n0.000000 0.815554 0.141198 O\n0.000000 0.797057 0.918605 O\n0.000000 0.702647 0.418152 O\n0.000000 0.688531 0.641040 O\n0.500000 0.652263 0.214498 O\n0.500000 0.645080 0.997736 O\n0.000000 0.607374 0.738572 O\n0.500000 0.613950 0.833229 O\n0.500000 0.548042 0.340858 O\n0.500000 0.545564 0.557811 O\n0.000000 0.506049 0.923622 O\n0.000000 0.493951 0.076378 O\n0.500000 0.454436 0.442189 O\n0.500000 0.451958 0.659142 O\n0.500000 0.386050 0.166771 O\n0.000000 0.392626 0.261428 O\n0.500000 0.354920 0.002264 O\n0.500000 0.347737 0.785502 O\n0.000000 0.311469 0.358960 O\n0.000000 0.297353 0.581848 O\n0.000000 0.202943 0.081395 O\n0.000000 0.184446 0.858802 O\n0.500000 0.151472 0.283061 O\n0.500000 0.141455 0.503908 O\n0.000000 0.101776 0.761578 O\n0.500000 0.117540 0.668714 O\n0.500000 0.048079 0.158811 O\n0.500000 0.041218 0.941966 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.089595976312237,
"density_atomic": 0.0938129547587278,
"volume": 660.8895344939755,
"volume_molar": 6.419306134731606,
"formula_full": "Li8 Mn10 Fe8 O36",
"formula_reduced": "Li4Mn5(Fe2O9)2",
"formula_anonymous": "A4B4C5D18",
"energy": -466.95023611,
"energy_per_atom": -7.531455421129032,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -407.49023611,
"band_gap": 0.4371,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.668000Z",
"spacegroup": 55
},
{
"id": "mp-759538",
"created_at": "2022-09-04T14:44:19.105420Z",
"structure_string": "Li14 Mn14 F42\n1.0\n7.006260 0.000000 0.000000\n-0.213764 7.996172 0.000000\n-1.987864 -0.423188 16.514620\nLi Mn F\n14 14 42\ndirect\n0.781136 0.162578 0.031985 Li\n0.881589 0.781742 0.755635 Li\n0.745870 0.710936 0.567307 Li\n0.676152 0.549975 0.308729 Li\n0.568005 0.464333 0.119538 Li\n0.677569 0.079233 0.837336 Li\n0.508032 0.157907 0.599085 Li\n0.491968 0.842093 0.400915 Li\n0.322431 0.920767 0.162664 Li\n0.431995 0.535667 0.880462 Li\n0.323848 0.450025 0.691271 Li\n0.254130 0.289064 0.432693 Li\n0.118411 0.218258 0.244365 Li\n0.218864 0.837422 0.968015 Li\n0.945644 0.956992 0.391578 Mn\n0.828533 0.860598 0.186331 Mn\n0.951606 0.456548 0.900722 Mn\n0.764004 0.299597 0.487835 Mn\n0.834168 0.380726 0.693736 Mn\n0.573785 0.182468 0.283540 Mn\n0.701768 0.812105 0.959592 Mn\n0.298232 0.187895 0.040408 Mn\n0.426215 0.817532 0.716460 Mn\n0.165832 0.619274 0.306264 Mn\n0.235996 0.700403 0.512165 Mn\n0.048394 0.543452 0.099278 Mn\n0.171467 0.139402 0.813669 Mn\n0.054356 0.043008 0.608422 Mn\n0.987765 0.319790 0.018543 F\n0.925365 0.066167 0.274490 F\n0.962600 0.834362 0.520308 F\n0.845309 0.945920 0.071568 F\n0.878270 0.726452 0.311503 F\n0.940691 0.561313 0.779539 F\n0.771790 0.628063 0.119644 F\n0.844558 0.489443 0.575807 F\n0.870041 0.233960 0.807528 F\n0.749833 0.359867 0.370356 F\n0.785031 0.145928 0.598157 F\n0.583775 0.252806 0.076677 F\n0.578704 0.402927 0.226000 F\n0.686391 0.789753 0.667830 F\n0.758679 0.855643 0.838597 F\n0.665426 0.025001 0.396643 F\n0.640137 0.070155 0.942065 F\n0.568072 0.946222 0.223772 F\n0.686082 0.519705 0.926192 F\n0.523194 0.726518 0.497943 F\n0.456253 0.660339 0.327503 F\n0.543747 0.339661 0.672497 F\n0.476806 0.273482 0.502057 F\n0.313918 0.480295 0.073808 F\n0.431928 0.053778 0.776228 F\n0.359863 0.929845 0.057935 F\n0.334574 0.974999 0.603357 F\n0.241321 0.144357 0.161403 F\n0.313609 0.210247 0.332170 F\n0.421296 0.597073 0.774000 F\n0.416225 0.747194 0.923323 F\n0.214969 0.854072 0.401843 F\n0.250167 0.640133 0.629644 F\n0.129959 0.766040 0.192472 F\n0.155442 0.510557 0.424193 F\n0.228210 0.371937 0.880356 F\n0.059309 0.438687 0.220461 F\n0.121730 0.273548 0.688497 F\n0.154691 0.054080 0.928432 F\n0.037400 0.165638 0.479692 F\n0.074635 0.933833 0.725510 F\n0.012235 0.680210 0.981457 F\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.9869501708446182,
"density_atomic": 0.07565908378847808,
"volume": 925.2028506676169,
"volume_molar": 7.959573997533784,
"formula_full": "Li14 Mn14 F42",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -444.4656617000001,
"energy_per_atom": -6.349509452857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -401.7096617,
"band_gap": 3.3597,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.195000Z",
"spacegroup": 2
},
{
"id": "mp-759775",
"created_at": "2022-09-04T14:39:43.247829Z",
"structure_string": "Li16 Mn18 O36\n1.0\n6.545379 0.000000 0.000000\n0.850565 6.491627 0.000000\n1.266377 1.131779 16.294549\nLi Mn O\n16 18 36\ndirect\n0.087822 0.415954 0.247868 Li\n0.084387 0.424300 0.580671 Li\n0.080532 0.408953 0.922151 Li\n0.265232 0.246609 0.413758 Li\n0.247826 0.247736 0.747367 Li\n0.418417 0.081555 0.253134 Li\n0.427978 0.087547 0.574683 Li\n0.407870 0.080449 0.923461 Li\n0.567935 0.929046 0.086370 Li\n0.745675 0.752179 0.251461 Li\n0.576545 0.910586 0.757673 Li\n0.756999 0.762735 0.571552 Li\n0.928009 0.568083 0.086384 Li\n0.908952 0.602878 0.408394 Li\n0.745916 0.745663 0.924046 Li\n0.910670 0.579771 0.755847 Li\n0.507548 0.511873 0.498982 Mn\n0.830687 0.162163 0.834800 Mn\n0.998926 0.999912 0.665441 Mn\n0.996818 0.996759 0.003032 Mn\n0.998540 0.999878 0.333297 Mn\n0.169267 0.836509 0.167754 Mn\n0.327705 0.660350 0.000919 Mn\n0.183286 0.844272 0.496040 Mn\n0.338046 0.668799 0.333278 Mn\n0.162125 0.830192 0.834668 Mn\n0.500872 0.499785 0.165659 Mn\n0.327692 0.666396 0.667660 Mn\n0.661121 0.327754 0.000925 Mn\n0.664450 0.327806 0.333383 Mn\n0.496481 0.496073 0.833935 Mn\n0.664688 0.329732 0.667579 Mn\n0.835965 0.168543 0.168033 Mn\n0.839598 0.178153 0.496381 Mn\n0.102592 0.100376 0.223160 O\n0.050678 0.719469 0.299597 O\n0.120695 0.122723 0.534394 O\n0.218559 0.558890 0.131046 O\n0.044362 0.720679 0.628901 O\n0.112477 0.111822 0.870220 O\n0.281109 0.939889 0.035476 O\n0.047142 0.713188 0.964911 O\n0.225079 0.561176 0.463629 O\n0.276236 0.953514 0.366739 O\n0.382688 0.385100 0.296838 O\n0.215794 0.546987 0.798969 O\n0.277529 0.944296 0.705352 O\n0.451212 0.784318 0.202460 O\n0.383002 0.384306 0.633492 O\n0.559311 0.219492 0.129650 O\n0.610330 0.610680 0.034554 O\n0.449391 0.780179 0.546745 O\n0.396479 0.395871 0.944153 O\n0.556550 0.232168 0.465481 O\n0.619295 0.606745 0.367533 O\n0.447748 0.776417 0.867905 O\n0.724422 0.053247 0.292865 O\n0.548060 0.215953 0.798213 O\n0.785797 0.452079 0.200892 O\n0.597906 0.597572 0.722030 O\n0.720963 0.051968 0.625847 O\n0.941560 0.281069 0.034438 O\n0.785986 0.458249 0.538770 O\n0.713228 0.047329 0.964671 O\n0.889233 0.888157 0.130952 O\n0.950176 0.280107 0.368311 O\n0.777357 0.447625 0.867520 O\n0.910510 0.902429 0.448588 O\n0.944845 0.280605 0.703213 O\n0.880374 0.881781 0.797947 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.019494837934129,
"density_atomic": 0.10110376737401586,
"volume": 692.357978521682,
"volume_molar": 5.956396004238036,
"formula_full": "Li16 Mn18 O36",
"formula_reduced": "Li8Mn9O18",
"formula_anonymous": "A8B9C18",
"energy": -522.15075031,
"energy_per_atom": -7.4592964330000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -467.39475031,
"band_gap": 0.2562000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.696000Z",
"spacegroup": 1
},
{
"id": "mp-752459",
"created_at": "2022-09-04T14:46:13.251092Z",
"structure_string": "Gd10 Y6 O24\n1.0\n-5.400452 5.400689 5.404364\n5.400452 -5.400689 5.404364\n5.400452 5.400689 -5.404364\nGd Y O\n10 6 24\ndirect\n0.216490 0.966490 0.250000 Gd\n0.032478 0.750000 0.782478 Gd\n0.532033 0.750000 0.282033 Gd\n0.718161 0.468161 0.250000 Gd\n0.283510 0.533510 0.750000 Gd\n0.467522 0.250000 0.717522 Gd\n0.967967 0.250000 0.217967 Gd\n0.750000 0.282406 0.532406 Gd\n0.250000 0.217594 0.967594 Gd\n0.781839 0.031839 0.750000 Gd\n0.999514 0.500595 0.000799 Y\n0.750000 0.783292 0.033292 Y\n0.250000 0.716708 0.466708 Y\n0.999796 0.998715 0.499201 Y\n0.500204 0.999405 0.998919 Y\n0.500486 0.501285 0.501081 Y\n0.491141 0.763513 0.031638 O\n0.268125 0.736487 0.227628 O\n0.041784 0.273331 0.010597 O\n0.237401 0.966104 0.510389 O\n0.262599 0.772988 0.728703 O\n0.458216 0.468813 0.231547 O\n0.008859 0.040497 0.272372 O\n0.231875 0.459503 0.468362 O\n0.529206 0.769330 0.541862 O\n0.772532 0.730670 0.259876 O\n0.032021 0.490336 0.763584 O\n0.273248 0.009664 0.041685 O\n0.226752 0.268437 0.736416 O\n0.467979 0.231563 0.458315 O\n0.727468 0.987344 0.958138 O\n0.970794 0.512656 0.240124 O\n0.768677 0.542225 0.531399 O\n0.989174 0.957775 0.726452 O\n0.544285 0.533896 0.771297 O\n0.737266 0.226669 0.268453 O\n0.955715 0.727012 0.989611 O\n0.762734 0.031187 0.489403 O\n0.510826 0.237278 0.968601 O\n0.731323 0.262722 0.773548 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Gd",
"Y",
"O"
],
"chemical_system": "Gd-O-Y",
"density": 6.55768800041045,
"density_atomic": 0.063441892285617,
"volume": 630.4982174856794,
"volume_molar": 9.492372536569638,
"formula_full": "Gd10 Y6 O24",
"formula_reduced": "Gd5Y3O12",
"formula_anonymous": "A3B5C12",
"energy": -455.55906247,
"energy_per_atom": -11.38897656175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -439.07106247,
"band_gap": 3.0149,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.165000Z",
"spacegroup": 24
},
{
"id": "mp-771267",
"created_at": "2022-09-04T14:42:25.317730Z",
"structure_string": "Li2 Zn2 Fe14 O24\n1.0\n3.021758 5.228613 0.000000\n-3.021758 5.228613 0.000000\n0.000000 0.066607 14.775244\nLi Zn Fe O\n2 2 14 24\ndirect\n0.000466 0.000466 0.751053 Li\n0.333041 0.333041 0.415053 Li\n0.334769 0.334769 0.041915 Zn\n0.169395 0.169395 0.210183 Zn\n0.999360 0.999360 0.998396 Fe\n0.171621 0.661050 0.208573 Fe\n0.673199 0.673199 0.085156 Fe\n0.996314 0.996314 0.379024 Fe\n0.838330 0.838330 0.541644 Fe\n0.659918 0.659918 0.334971 Fe\n0.661050 0.171621 0.208573 Fe\n0.322476 0.839026 0.540173 Fe\n0.839026 0.322476 0.540173 Fe\n0.501025 0.996107 0.873112 Fe\n0.666647 0.666647 0.712220 Fe\n0.501477 0.501477 0.872799 Fe\n0.334092 0.334092 0.664721 Fe\n0.996107 0.501025 0.873112 Fe\n0.836425 0.310693 0.292812 O\n0.014994 0.502949 0.126231 O\n0.498154 0.498154 0.129264 O\n0.339964 0.339964 0.277326 O\n0.664737 0.664737 0.466970 O\n0.839474 0.839474 0.289562 O\n0.997442 0.997442 0.130480 O\n0.310693 0.836425 0.292812 O\n0.509562 0.982431 0.623307 O\n0.693473 0.150367 0.463258 O\n0.502949 0.014994 0.126231 O\n0.150367 0.693473 0.463258 O\n0.365703 0.816130 0.796685 O\n0.150564 0.150564 0.461381 O\n0.817234 0.817234 0.797205 O\n0.001522 0.001522 0.614458 O\n0.173495 0.173495 0.952460 O\n0.332083 0.332083 0.797298 O\n0.509087 0.509087 0.622952 O\n0.652435 0.175085 0.951366 O\n0.982431 0.509562 0.623307 O\n0.175085 0.652435 0.951366 O\n0.816130 0.365703 0.796685 O\n0.667662 0.667662 0.952481 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Zn",
"density": 4.661014524904461,
"density_atomic": 0.08995772302514615,
"volume": 466.88598363321864,
"volume_molar": 6.694412172167378,
"formula_full": "Li2 Zn2 Fe14 O24",
"formula_reduced": "LiZnFe7O12",
"formula_anonymous": "ABC7D12",
"energy": -314.94084147,
"energy_per_atom": -7.498591463571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.86884147,
"band_gap": 1.1619000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.218000Z",
"spacegroup": 8
}
]
}