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{
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"results": [
{
"id": "mp-704536",
"created_at": "2022-09-04T14:44:09.955166Z",
"structure_string": "Be6 Fe8 Si6 Se2 O24\n1.0\n8.365092 0.000000 0.000000\n0.000000 8.365092 0.000000\n0.000000 0.000000 8.365092\nBe Fe Si Se O\n6 8 6 2 24\ndirect\n0.500000 0.250000 0.000000 Be\n0.750000 0.000000 0.500000 Be\n0.000000 0.500000 0.250000 Be\n0.000000 0.500000 0.750000 Be\n0.500000 0.750000 0.000000 Be\n0.250000 0.000000 0.500000 Be\n0.175421 0.175421 0.175421 Fe\n0.324579 0.675421 0.324579 Fe\n0.175421 0.824579 0.824579 Fe\n0.824579 0.175421 0.824579 Fe\n0.324579 0.324579 0.675421 Fe\n0.675421 0.324579 0.324579 Fe\n0.675421 0.675421 0.675421 Fe\n0.824579 0.824579 0.175421 Fe\n0.500000 0.000000 0.750000 Si\n0.000000 0.750000 0.500000 Si\n0.000000 0.250000 0.500000 Si\n0.500000 0.000000 0.250000 Si\n0.250000 0.500000 0.000000 Si\n0.750000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n0.356073 0.359608 0.914086 O\n0.856073 0.414086 0.859608 O\n0.359608 0.085914 0.643927 O\n0.640392 0.085914 0.356073 O\n0.640392 0.914086 0.643927 O\n0.085914 0.643927 0.359608 O\n0.859608 0.143927 0.585914 O\n0.856073 0.585914 0.140392 O\n0.085914 0.356073 0.640392 O\n0.143927 0.585914 0.859608 O\n0.585914 0.140392 0.856073 O\n0.643927 0.640392 0.914086 O\n0.914086 0.356073 0.359608 O\n0.356073 0.640392 0.085914 O\n0.414086 0.140392 0.143927 O\n0.140392 0.856073 0.585914 O\n0.643927 0.359608 0.085914 O\n0.140392 0.143927 0.414086 O\n0.585914 0.859608 0.143927 O\n0.143927 0.414086 0.140392 O\n0.414086 0.859608 0.856073 O\n0.914086 0.643927 0.640392 O\n0.859608 0.856073 0.414086 O\n0.359608 0.914086 0.356073 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Be",
"Fe",
"Si",
"Se",
"O"
],
"chemical_system": "Be-Fe-O-Se-Si",
"density": 3.4361437886081583,
"density_atomic": 0.07858608732432273,
"volume": 585.345339947505,
"volume_molar": 7.663113109508535,
"formula_full": "Be6 Fe8 Si6 Se2 O24",
"formula_reduced": "Be3Fe4Si3SeO12",
"formula_anonymous": "AB3C3D4E12",
"energy": -357.60535367,
"energy_per_atom": -7.774029427608696,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -322.12535367,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0457444,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.153000Z",
"spacegroup": 218
},
{
"id": "mp-770669",
"created_at": "2022-09-04T14:44:09.979427Z",
"structure_string": "Li24 Mn11 Cr1 O36\n1.0\n4.322687 7.513172 0.000000\n-4.322687 7.513172 0.000000\n0.000000 6.629258 9.597328\nLi Mn Cr O\n24 11 1 36\ndirect\n0.991161 0.004497 0.252468 Li\n0.997405 0.333600 0.999661 Li\n0.667340 0.999880 0.750138 Li\n0.660355 0.669604 0.749681 Li\n0.664912 0.999098 0.502170 Li\n0.330396 0.339645 0.250319 Li\n0.673827 0.327796 0.248187 Li\n0.662705 0.003314 0.251665 Li\n0.332834 0.667166 0.000000 Li\n0.337753 0.996281 0.751480 Li\n0.334528 0.666013 0.751697 Li\n0.328457 0.336408 0.750932 Li\n0.333987 0.665472 0.248303 Li\n0.005128 0.663359 0.749082 Li\n0.996686 0.337295 0.748335 Li\n0.995503 0.008839 0.747532 Li\n0.000902 0.335088 0.497830 Li\n0.663592 0.671543 0.249068 Li\n0.003719 0.662247 0.248520 Li\n0.000120 0.332660 0.249862 Li\n0.666400 0.002595 0.000339 Li\n0.672204 0.326173 0.751813 Li\n0.330177 0.669823 0.500000 Li\n0.336641 0.994872 0.250918 Li\n0.665378 0.666649 0.000075 Mn\n0.665104 0.334896 0.000000 Mn\n0.330887 0.000802 0.001013 Mn\n0.333351 0.334622 0.999925 Mn\n0.330880 0.331397 0.502532 Mn\n0.331388 0.001152 0.500466 Mn\n0.999404 0.000596 0.000000 Mn\n0.999198 0.669113 0.998987 Mn\n0.998848 0.668612 0.499534 Mn\n0.999701 0.000299 0.500000 Mn\n0.668603 0.669120 0.497468 Mn\n0.661950 0.338050 0.500000 Cr\n0.828337 0.164400 0.114082 O\n0.809022 0.502965 0.887903 O\n0.854620 0.832211 0.611596 O\n0.520462 0.498168 0.112155 O\n0.837791 0.170195 0.385501 O\n0.497035 0.190977 0.112097 O\n0.501044 0.837262 0.887031 O\n0.501832 0.479538 0.887845 O\n0.493554 0.186551 0.614246 O\n0.495941 0.830678 0.614248 O\n0.187026 0.165285 0.112562 O\n0.503128 0.473735 0.389004 O\n0.162866 0.855826 0.112736 O\n0.162738 0.498956 0.112969 O\n0.475736 0.169616 0.388944 O\n0.166002 0.145316 0.889146 O\n0.167844 0.504134 0.886607 O\n0.144174 0.837134 0.887264 O\n0.185595 0.165036 0.612883 O\n0.162320 0.497210 0.615234 O\n0.165116 0.854533 0.612007 O\n0.854684 0.833998 0.110854 O\n0.169322 0.504059 0.385752 O\n0.167789 0.145380 0.388404 O\n0.830319 0.521232 0.112139 O\n0.145467 0.834884 0.387993 O\n0.835600 0.171663 0.885918 O\n0.834715 0.812974 0.887438 O\n0.830384 0.524264 0.611056 O\n0.829805 0.162209 0.614499 O\n0.834964 0.814405 0.387117 O\n0.495866 0.832156 0.113393 O\n0.813449 0.506446 0.385754 O\n0.478768 0.169681 0.887861 O\n0.526265 0.496872 0.610996 O\n0.502790 0.837680 0.384766 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.7262429814870344,
"density_atomic": 0.11549815370812407,
"volume": 623.3865883428019,
"volume_molar": 5.214058031800733,
"formula_full": "Li24 Mn11 Cr1 O36",
"formula_reduced": "Li24Mn11CrO36",
"formula_anonymous": "AB11C24D36",
"energy": -492.36351235,
"energy_per_atom": -6.838382115972222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -447.28451235,
"band_gap": 1.5100000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.989153,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.231000Z",
"spacegroup": 5
},
{
"id": "mp-21452",
"created_at": "2022-09-04T14:44:09.996102Z",
"structure_string": "Pb12 O16\n1.0\n6.781266 0.000000 0.000000\n0.000000 8.722243 0.000000\n0.000000 0.000000 9.329494\nPb O\n12 16\ndirect\n0.500000 0.367383 0.325353 Pb\n0.500000 0.632617 0.674647 Pb\n0.500000 0.867383 0.174647 Pb\n0.500000 0.132617 0.825353 Pb\n0.000000 0.658362 0.343224 Pb\n0.000000 0.341638 0.656776 Pb\n0.000000 0.158362 0.156776 Pb\n0.000000 0.841638 0.843224 Pb\n0.750757 0.000000 0.500000 Pb\n0.249243 0.500000 0.000000 Pb\n0.249243 0.000000 0.500000 Pb\n0.750757 0.500000 0.000000 Pb\n0.500000 0.097949 0.371286 O\n0.500000 0.902051 0.628714 O\n0.500000 0.597949 0.128714 O\n0.500000 0.402051 0.871286 O\n0.000000 0.139357 0.409060 O\n0.000000 0.860643 0.590939 O\n0.000000 0.639357 0.090940 O\n0.000000 0.360643 0.909061 O\n0.750826 0.328702 0.170892 O\n0.750826 0.671298 0.829108 O\n0.249174 0.828702 0.329108 O\n0.249174 0.171298 0.670892 O\n0.750826 0.828702 0.329108 O\n0.750826 0.171298 0.670892 O\n0.249174 0.328702 0.170892 O\n0.249174 0.671298 0.829108 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Pb",
"O"
],
"chemical_system": "O-Pb",
"density": 8.252420051017227,
"density_atomic": 0.050741228706944856,
"volume": 551.8195107515734,
"volume_molar": 11.868338456643956,
"formula_full": "Pb12 O16",
"formula_reduced": "Pb3O4",
"formula_anonymous": "A3B4",
"energy": -164.22392857,
"energy_per_atom": -5.865140306071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.23192857,
"band_gap": 1.1604,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002097,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.367000Z",
"spacegroup": 55
},
{
"id": "mp-697313",
"created_at": "2022-09-04T14:44:10.009793Z",
"structure_string": "Al24 Tl10 Cd7 Si24 O96\n1.0\n-17.789954 0.000000 0.000000\n8.890350 15.415303 0.000000\n8.890289 -5.035078 -14.602370\nAl Tl Cd Si O\n24 10 7 24 96\ndirect\n0.238645 0.602020 0.027893 Al\n0.605545 0.967140 0.210281 Al\n0.426652 0.786798 0.397574 Al\n0.894993 0.790122 0.032245 Al\n0.240143 0.137084 0.209906 Al\n0.426598 0.136254 0.029549 Al\n0.743248 0.212956 0.138261 Al\n0.073455 0.601916 0.213173 Al\n0.259797 0.970919 0.397789 Al\n0.109443 0.395073 0.138449 Al\n0.607596 0.138628 0.397569 Al\n0.071967 0.965360 0.862759 Al\n0.924188 0.029321 0.138982 Al\n0.389435 0.860415 0.605291 Al\n0.896685 0.605848 0.861845 Al\n0.746679 0.031180 0.606491 Al\n0.924966 0.394955 0.785138 Al\n0.256236 0.790906 0.863096 Al\n0.575587 0.861051 0.970835 Al\n0.755850 0.860536 0.786835 Al\n0.108987 0.213898 0.969801 Al\n0.576499 0.216194 0.605802 Al\n0.390612 0.031084 0.785635 Al\n0.755190 0.394289 0.968938 Al\n0.989376 0.744682 0.734139 Tl\n0.002394 0.254496 0.250909 Tl\n0.816485 0.157314 0.408001 Tl\n0.498272 0.748934 0.747273 Tl\n0.243921 0.592010 0.837064 Tl\n0.000646 0.251239 0.751108 Tl\n0.248801 0.157832 0.407994 Tl\n0.685661 0.593124 0.837635 Tl\n0.244299 0.151666 0.835808 Tl\n0.501908 0.251446 0.751031 Tl\n0.992050 0.001585 0.994929 Cd\n0.994413 0.491904 0.996848 Cd\n0.504162 0.001520 0.994577 Cd\n0.436222 0.776072 0.222358 Cd\n0.506793 0.001827 0.511696 Cd\n0.439827 0.160629 0.219054 Cd\n0.061629 0.775504 0.221756 Cd\n0.428142 0.789927 0.034275 Si\n0.243890 0.603130 0.209708 Si\n0.605605 0.967001 0.396214 Si\n0.242414 0.137504 0.032345 Si\n0.071142 0.965520 0.210134 Si\n0.894583 0.603814 0.032586 Si\n0.931280 0.395154 0.141977 Si\n0.605129 0.137883 0.209988 Si\n0.429420 0.139594 0.395900 Si\n0.747549 0.036624 0.144195 Si\n0.255795 0.790151 0.396402 Si\n0.896057 0.790472 0.860950 Si\n0.105795 0.209562 0.143850 Si\n0.748601 0.211225 0.604007 Si\n0.255455 0.965113 0.860540 Si\n0.568454 0.857513 0.604742 Si\n0.392804 0.855225 0.790506 Si\n0.068808 0.604456 0.859171 Si\n0.105838 0.395430 0.961518 Si\n0.935500 0.037832 0.789846 Si\n0.752682 0.856051 0.963846 Si\n0.394149 0.039083 0.604553 Si\n0.752424 0.397568 0.789200 Si\n0.566097 0.210528 0.962228 Si\n0.338447 0.687113 0.018999 O\n0.067102 0.407111 0.026472 O\n0.631744 0.971590 0.041388 O\n0.498182 0.783963 0.005378 O\n0.500296 0.847838 0.146978 O\n0.292675 0.640773 0.146264 O\n0.222185 0.504890 0.214467 O\n0.868607 0.959487 0.028951 O\n0.070072 0.159612 0.041470 O\n0.337287 0.685592 0.307006 O\n0.632647 0.981731 0.320195 O\n0.220010 0.213336 0.001740 O\n0.508694 0.856087 0.358459 O\n0.333088 0.151133 0.021149 O\n0.869870 0.681112 0.021250 O\n0.712453 0.999087 0.494397 O\n0.002951 0.996182 0.217153 O\n0.623934 0.962976 0.595568 O\n0.295093 0.152127 0.145101 O\n0.788149 0.505682 0.001555 O\n0.000210 0.853627 0.152855 O\n0.162764 0.983317 0.313903 O\n0.991262 0.640181 0.143892 O\n0.618284 0.159436 0.028523 O\n0.877907 0.405418 0.037304 O\n0.507353 0.152465 0.150159 O\n0.338738 0.151457 0.319090 O\n0.841185 0.319637 0.153023 O\n0.556797 0.032770 0.157074 O\n0.132165 0.596369 0.157940 O\n0.502790 0.154018 0.356634 O\n0.711571 0.213029 0.217987 O\n0.206032 0.853134 0.357705 O\n0.000549 0.494775 0.217411 O\n0.880634 0.971056 0.838953 O\n0.496201 0.214370 0.493578 O\n0.786645 0.780323 0.788232 O\n0.631150 0.151126 0.312542 O\n0.163165 0.692672 0.314573 O\n0.007185 0.362802 0.153031 O\n0.791299 0.144283 0.153306 O\n0.723746 0.010360 0.222173 O\n0.368200 0.842451 0.403755 O\n0.557158 0.024465 0.401704 O\n0.832442 0.019797 0.155344 O\n0.132626 0.310982 0.154017 O\n0.988413 0.847780 0.843231 O\n0.277440 0.786174 0.494542 O\n0.725394 0.213967 0.502506 O\n0.007610 0.145773 0.153460 O\n0.865021 0.685824 0.850293 O\n0.171877 0.986322 0.850643 O\n0.431995 0.973187 0.593307 O\n0.632395 0.161409 0.591059 O\n0.281756 0.002897 0.787865 O\n0.202704 0.855343 0.843336 O\n0.994323 0.640038 0.841570 O\n0.833604 0.312245 0.677844 O\n0.365244 0.843922 0.688600 O\n0.209819 0.212453 0.222625 O\n0.499833 0.783156 0.504850 O\n0.122873 0.022946 0.156283 O\n0.007122 0.505921 0.786770 O\n0.792915 0.147438 0.638353 O\n0.290515 0.777891 0.790005 O\n0.492453 0.847068 0.636687 O\n0.867530 0.408821 0.838399 O\n0.429345 0.958959 0.838592 O\n0.163850 0.678881 0.849632 O\n0.658626 0.846440 0.680229 O\n0.492138 0.846799 0.854513 O\n0.120537 0.598001 0.965046 O\n0.376647 0.843967 0.977230 O\n0.007386 0.360389 0.853868 O\n0.846670 0.022724 0.687981 O\n0.007020 0.145113 0.853804 O\n0.209050 0.496208 0.986050 O\n0.708837 0.847446 0.856321 O\n0.378649 0.034525 0.401819 O\n0.013194 0.013716 0.789607 O\n0.290768 0.014416 0.503496 O\n0.134126 0.321529 0.978000 O\n0.667884 0.845362 0.980679 O\n0.492511 0.146612 0.638529 O\n0.777461 0.778986 0.990943 O\n0.365243 0.022565 0.677993 O\n0.666361 0.323672 0.687583 O\n0.943523 0.843790 0.966982 O\n0.132982 0.032370 0.976803 O\n0.776393 0.499263 0.788404 O\n0.707263 0.361728 0.852373 O\n0.494242 0.146968 0.855026 O\n0.490053 0.212952 0.987458 O\n0.367242 0.022748 0.966586 O\n0.943569 0.599270 0.975757 O\n0.655788 0.311696 0.977717 O\n",
"nsites": 161,
"nelements": 5,
"elements": [
"Al",
"Tl",
"Cd",
"Si",
"O"
],
"chemical_system": "Al-Cd-O-Si-Tl",
"density": 2.358730911117441,
"density_atomic": 0.040204589926485686,
"volume": 4004.5178994336065,
"volume_molar": 14.97873942007994,
"formula_full": "Al24 Tl10 Cd7 Si24 O96",
"formula_reduced": "Al24Tl10Cd7(SiO4)24",
"formula_anonymous": "A7B10C24D24E96",
"energy": -1201.52263571,
"energy_per_atom": -7.462873513726708,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1135.57063571,
"band_gap": 2.6653,
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"updated_at": "2021-11-28T01:36:25.822000Z",
"spacegroup": 1
},
{
"id": "mp-1523129",
"created_at": "2022-09-04T14:44:10.015879Z",
"structure_string": "Na1 Eu1 Dy1 Fe1 O6\n1.0\n0.000000 -4.023088 -4.023088\n4.023088 -0.000000 -4.023088\n4.023088 -4.023088 -0.000000\nNa Eu Dy Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.730103 0.269897 0.269897 O\n0.269897 0.730103 0.730103 O\n0.730103 0.269897 0.730103 O\n0.269897 0.730103 0.269897 O\n0.730103 0.730103 0.269897 O\n0.269897 0.269897 0.730103 O\n",
"nsites": 10,
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"elements": [
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"Eu",
"Dy",
"Fe",
"O"
],
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"density": 6.238948962409757,
"density_atomic": 0.07678765542353226,
"volume": 130.22926595223808,
"volume_molar": 7.842589706358531,
"formula_full": "Na1 Eu1 Dy1 Fe1 O6",
"formula_reduced": "NaEuDyFeO6",
"formula_anonymous": "ABCDE6",
"energy": -77.52565412,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:25.416000Z",
"spacegroup": 216
},
{
"id": "mp-1211255",
"created_at": "2022-09-04T14:44:10.294452Z",
"structure_string": "La2 Zn1 P2 O1\n1.0\n3.514612 0.000000 0.000000\n0.000000 3.514612 0.000000\n0.000000 0.000000 14.468681\nLa Zn P O\n2 1 2 1\ndirect\n0.500000 0.500000 0.645733 La\n0.500000 0.500000 0.354267 La\n0.500000 0.500000 0.000000 Zn\n0.500000 0.500000 0.153472 P\n0.500000 0.500000 0.846528 P\n0.500000 0.500000 0.500000 O\n",
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"Zn",
"P",
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],
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"density": 3.9130876500669185,
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