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{
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"results": [
{
"id": "mp-1022507",
"created_at": "2022-09-04T14:46:58.484218Z",
"structure_string": "K2 Mg12 Fe2\n1.0\n5.064652 0.000000 0.000000\n0.000000 7.085085 0.000000\n0.000000 0.000000 10.820625\nK Mg Fe\n2 12 2\ndirect\n0.500000 0.500000 0.848913 K\n0.500000 0.000000 0.348913 K\n0.500000 0.243964 0.091209 Mg\n0.500000 0.756036 0.091209 Mg\n0.000000 0.211151 0.901128 Mg\n0.000000 0.788849 0.901128 Mg\n0.000000 0.500000 0.155424 Mg\n0.000000 0.500000 0.645193 Mg\n0.500000 0.743964 0.591209 Mg\n0.500000 0.256036 0.591209 Mg\n0.000000 0.711151 0.401128 Mg\n0.000000 0.288849 0.401128 Mg\n0.000000 0.000000 0.655424 Mg\n0.000000 0.000000 0.145193 Mg\n0.500000 0.500000 0.365801 Fe\n0.500000 0.000000 0.865801 Fe\n",
"nsites": 16,
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"elements": [
"K",
"Mg",
"Fe"
],
"chemical_system": "Fe-K-Mg",
"density": 2.059398525156677,
"density_atomic": 0.04120718635734369,
"volume": 388.28178806604154,
"volume_molar": 14.61429738923869,
"formula_full": "K2 Mg12 Fe2",
"formula_reduced": "KMg6Fe",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:37:47.045000Z",
"spacegroup": 38
},
{
"id": "mp-760296",
"created_at": "2022-09-04T14:46:58.484510Z",
"structure_string": "Li10 Mn2 Cr6 O16\n1.0\n3.006456 -5.207335 0.000000\n3.006456 5.207335 0.000000\n0.000000 0.000000 9.941096\nLi Mn Cr O\n10 2 6 16\ndirect\n0.388496 0.194248 0.437060 Li\n0.666667 0.333333 0.224419 Li\n0.805752 0.194248 0.437060 Li\n0.805752 0.611504 0.437060 Li\n0.000000 0.000000 0.515730 Li\n0.194248 0.805752 0.937060 Li\n0.333333 0.666667 0.724419 Li\n0.194248 0.388496 0.937060 Li\n0.000000 0.000000 0.015730 Li\n0.611504 0.805752 0.937060 Li\n0.333333 0.666667 0.475486 Mn\n0.666667 0.333333 0.975486 Mn\n0.170543 0.829457 0.214589 Cr\n0.341087 0.170543 0.714589 Cr\n0.170543 0.341087 0.214589 Cr\n0.829457 0.658913 0.714589 Cr\n0.658913 0.829457 0.214589 Cr\n0.829457 0.170543 0.714589 Cr\n0.321370 0.160685 0.100663 O\n0.160685 0.839315 0.600663 O\n0.013558 0.506779 0.329460 O\n0.506779 0.493221 0.829460 O\n0.000000 0.000000 0.325709 O\n0.333333 0.666667 0.099937 O\n0.839315 0.678630 0.100663 O\n0.493221 0.986442 0.329460 O\n0.000000 0.000000 0.825709 O\n0.160685 0.321370 0.600663 O\n0.666667 0.333333 0.599937 O\n0.506779 0.013558 0.829460 O\n0.493221 0.506779 0.329460 O\n0.986442 0.493221 0.829460 O\n0.839315 0.160685 0.100663 O\n0.678630 0.839315 0.600663 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.9864120196793045,
"density_atomic": 0.10923059104613002,
"volume": 311.2681133954608,
"volume_molar": 5.513236449903254,
"formula_full": "Li10 Mn2 Cr6 O16",
"formula_reduced": "Li5MnCr3O8",
"formula_anonymous": "AB3C5D8",
"energy": -250.4898936,
"energy_per_atom": -7.367349811764705,
"energy_above_hull": null,
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"energy_uncorrected": -224.1678936,
"band_gap": 1.9825,
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"total_magnetization": 27.9999201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.072000Z",
"spacegroup": 186
},
{
"id": "mp-760290",
"created_at": "2022-09-04T14:46:58.484790Z",
"structure_string": "Li4 Mn3 Fe3 W2 O16\n1.0\n5.939559 0.050035 -0.107758\n-2.926413 5.073187 0.001368\n-0.174400 -0.098148 9.755665\nLi Mn Fe W O\n4 3 3 2 16\ndirect\n0.324580 0.662490 0.903469 Li\n0.010532 0.005120 0.988070 Li\n0.007288 0.003630 0.489943 Li\n0.658104 0.329147 0.409866 Li\n0.659921 0.829909 0.210434 Mn\n0.824278 0.659714 0.715577 Mn\n0.824513 0.164609 0.715412 Mn\n0.170119 0.822250 0.218977 Fe\n0.170422 0.347976 0.219000 Fe\n0.340664 0.170392 0.711918 Fe\n0.328337 0.664364 0.488245 W\n0.644746 0.322390 0.988474 W\n0.210255 0.854708 0.592592 O\n0.030815 0.515232 0.362583 O\n0.341662 0.670967 0.109459 O\n0.989666 0.994735 0.298158 O\n0.011838 0.005958 0.799077 O\n0.209893 0.355469 0.592530 O\n0.486080 0.962270 0.352168 O\n0.486091 0.523857 0.351928 O\n0.347916 0.174158 0.090696 O\n0.676544 0.837895 0.594603 O\n0.495654 0.460110 0.845477 O\n0.496168 0.035785 0.845607 O\n0.658637 0.329210 0.616220 O\n0.821890 0.657153 0.078201 O\n0.951243 0.475805 0.840883 O\n0.822145 0.164999 0.078275 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"W",
"O"
],
"chemical_system": "Fe-Li-Mn-O-W",
"density": 5.532685688717097,
"density_atomic": 0.09482991970124513,
"volume": 295.2654614515334,
"volume_molar": 6.350464894383886,
"formula_full": "Li4 Mn3 Fe3 W2 O16",
"formula_reduced": "Li4Mn3Fe3(WO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -221.92242238,
"energy_per_atom": -7.925800799285715,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -190.28242238,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 25.9613597,
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"updated_at": "2021-11-28T01:37:49.841000Z",
"spacegroup": 8
},
{
"id": "mp-1040164",
"created_at": "2022-09-04T14:46:58.501630Z",
"structure_string": "K1 Hf1 Mg30 O31\n1.0\n8.614160 0.000000 0.000000\n0.000000 8.644604 0.000000\n0.000000 0.000000 8.646156\nK Hf Mg O\n1 1 30 31\ndirect\n0.000262 0.000000 0.000000 K\n0.017202 0.000000 0.500000 Hf\n0.999550 0.500000 0.000000 Mg\n0.997239 0.500000 0.500000 Mg\n0.500889 0.000000 0.000000 Mg\n0.500625 0.000000 0.500000 Mg\n0.500323 0.500000 0.000000 Mg\n0.500922 0.500000 0.500000 Mg\n0.999628 0.258909 0.245466 Mg\n0.999628 0.258909 0.754534 Mg\n0.999628 0.741091 0.245466 Mg\n0.999628 0.741091 0.754534 Mg\n0.500005 0.251660 0.249078 Mg\n0.500005 0.251660 0.750922 Mg\n0.500005 0.748340 0.249078 Mg\n0.500005 0.748340 0.750922 Mg\n0.259543 0.000000 0.242765 Mg\n0.259543 0.000000 0.757235 Mg\n0.251365 0.500000 0.247679 Mg\n0.251365 0.500000 0.752321 Mg\n0.743249 0.000000 0.247557 Mg\n0.743249 0.000000 0.752443 Mg\n0.748270 0.500000 0.249185 Mg\n0.748270 0.500000 0.750815 Mg\n0.252675 0.254047 0.000000 Mg\n0.252880 0.256847 0.500000 Mg\n0.252675 0.745953 0.000000 Mg\n0.252880 0.743153 0.500000 Mg\n0.747367 0.252189 0.000000 Mg\n0.747000 0.252235 0.500000 Mg\n0.747367 0.747811 0.000000 Mg\n0.747000 0.747765 0.500000 Mg\n0.274716 0.000000 0.000000 O\n0.254578 0.500000 0.000000 O\n0.250213 0.500000 0.500000 O\n0.726288 0.000000 0.000000 O\n0.748813 0.000000 0.500000 O\n0.745290 0.500000 0.000000 O\n0.747318 0.500000 0.500000 O\n0.249603 0.252424 0.246683 O\n0.249603 0.252424 0.753317 O\n0.249603 0.747576 0.246683 O\n0.249603 0.747576 0.753317 O\n0.750228 0.249234 0.249555 O\n0.750228 0.249234 0.750445 O\n0.750228 0.750766 0.249555 O\n0.750228 0.750766 0.750445 O\n0.998392 0.000000 0.269676 O\n0.998392 0.000000 0.730324 O\n0.999345 0.500000 0.255303 O\n0.999345 0.500000 0.744697 O\n0.500076 0.000000 0.255924 O\n0.500076 0.000000 0.744076 O\n0.500291 0.500000 0.252002 O\n0.500291 0.500000 0.747998 O\n0.999249 0.274177 0.000000 O\n0.993297 0.256197 0.500000 O\n0.999249 0.725823 0.000000 O\n0.993297 0.743803 0.500000 O\n0.500425 0.254468 0.000000 O\n0.500532 0.251537 0.500000 O\n0.500425 0.745532 0.000000 O\n0.500532 0.748463 0.500000 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"K",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-K-Mg-O",
"density": 3.7209167613109315,
"density_atomic": 0.09784968788725146,
"volume": 643.8446699246762,
"volume_molar": 6.15448131724149,
"formula_full": "K1 Hf1 Mg30 O31",
"formula_reduced": "KHfMg30O31",
"formula_anonymous": "ABC30D31",
"energy": -395.48890606,
"energy_per_atom": -6.277601683492063,
"energy_above_hull": null,
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"band_gap": 0.6113000000000008,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.315000Z",
"spacegroup": 25
},
{
"id": "mp-772513",
"created_at": "2022-09-04T14:46:58.504576Z",
"structure_string": "Li4 Cr12 O32\n1.0\n5.582658 0.000000 0.000000\n0.000000 8.136748 0.000000\n0.000000 0.000000 14.667661\nLi Cr O\n4 12 32\ndirect\n0.250000 0.499372 0.285056 Li\n0.750000 0.999372 0.214944 Li\n0.250000 0.000628 0.785056 Li\n0.750000 0.500628 0.714944 Li\n0.750000 0.238168 0.056552 Cr\n0.750000 0.646741 0.087586 Cr\n0.250000 0.031622 0.121949 Cr\n0.750000 0.531622 0.378051 Cr\n0.250000 0.146741 0.412414 Cr\n0.250000 0.738168 0.443448 Cr\n0.750000 0.261832 0.556552 Cr\n0.750000 0.853259 0.587586 Cr\n0.250000 0.468378 0.621949 Cr\n0.750000 0.968378 0.878051 Cr\n0.250000 0.353259 0.912414 Cr\n0.250000 0.761832 0.943448 Cr\n0.250000 0.973047 0.013315 O\n0.994159 0.680366 0.024952 O\n0.505841 0.680366 0.024952 O\n0.750000 0.450094 0.123971 O\n0.508189 0.139115 0.143494 O\n0.991811 0.139115 0.143494 O\n0.750000 0.766320 0.177421 O\n0.250000 0.874127 0.187420 O\n0.750000 0.374127 0.312580 O\n0.250000 0.266320 0.322579 O\n0.491811 0.639115 0.356506 O\n0.008189 0.639115 0.356506 O\n0.250000 0.950094 0.376029 O\n0.494159 0.180366 0.475048 O\n0.005841 0.180366 0.475048 O\n0.750000 0.473047 0.486685 O\n0.250000 0.526953 0.513315 O\n0.994159 0.819634 0.524952 O\n0.505841 0.819634 0.524952 O\n0.750000 0.049906 0.623971 O\n0.991811 0.360885 0.643494 O\n0.508189 0.360885 0.643494 O\n0.750000 0.733680 0.677421 O\n0.250000 0.625873 0.687420 O\n0.750000 0.125873 0.812580 O\n0.250000 0.233680 0.822579 O\n0.491811 0.860885 0.856506 O\n0.008189 0.860885 0.856506 O\n0.250000 0.549906 0.876029 O\n0.494159 0.319634 0.975048 O\n0.005841 0.319634 0.975048 O\n0.750000 0.026953 0.986685 O\n",
"nsites": 48,
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"elements": [
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"Cr",
"O"
],
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"density": 2.9002579924932497,
"density_atomic": 0.07204245174460797,
"volume": 666.2738265788208,
"volume_molar": 8.359155767419768,
"formula_full": "Li4 Cr12 O32",
"formula_reduced": "LiCr3O8",
"formula_anonymous": "AB3C8",
"energy": -371.28463498,
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"updated_at": "2021-11-28T01:37:48.392000Z",
"spacegroup": 62
},
{
"id": "mp-1235219",
"created_at": "2022-09-04T14:46:58.504966Z",
"structure_string": "Li1 Zn1 Sb4 O8\n1.0\n3.229785 0.249895 1.229291\n2.070286 7.825348 3.475173\n1.502576 2.549881 10.446065\nLi Zn Sb O\n1 1 4 8\ndirect\n0.587024 0.532745 0.487161 Li\n0.210862 0.093123 0.177834 Zn\n0.452834 0.226486 0.512775 Sb\n0.138713 0.743500 0.147513 Sb\n0.898891 0.382281 0.857477 Sb\n0.413976 0.831443 0.555505 Sb\n0.789973 0.689903 0.716206 O\n0.588493 0.385352 0.714373 O\n0.440635 0.745851 0.273888 O\n0.110547 0.438663 0.344232 O\n0.071968 0.014965 0.638081 O\n0.894068 0.044971 0.090830 O\n0.850832 0.063525 0.400476 O\n0.179348 0.381163 0.992439 O\n",
"nsites": 14,
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"elements": [
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"Zn",
"Sb",
"O"
],
"chemical_system": "Li-O-Sb-Zn",
"density": 5.110920790291534,
"density_atomic": 0.06268706133355142,
"volume": 223.3315727707738,
"volume_molar": 9.606672624127022,
"formula_full": "Li1 Zn1 Sb4 O8",
"formula_reduced": "LiZn(SbO2)4",
"formula_anonymous": "ABC4D8",
"energy": -82.42689700999999,
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"updated_at": "2021-11-28T01:37:46.574000Z",
"spacegroup": 1
},
{
"id": "mp-676339",
"created_at": "2022-09-04T14:46:58.506660Z",
"structure_string": "Ba6 Ta12 O36\n1.0\n9.290658 0.000000 0.000000\n4.422163 8.805715 0.000000\n0.474829 0.249435 14.187716\nBa Ta O\n6 12 36\ndirect\n0.991018 0.430731 0.737379 Ba\n0.116152 0.417321 0.252197 Ba\n0.372915 0.597021 0.732570 Ba\n0.424665 0.620897 0.243871 Ba\n0.565953 0.946392 0.743792 Ba\n0.649993 0.892968 0.269430 Ba\n0.749969 0.212547 0.629334 Ta\n0.713411 0.202078 0.124371 Ta\n0.729506 0.236867 0.882981 Ta\n0.793021 0.188448 0.367394 Ta\n0.986762 0.764648 0.879320 Ta\n0.960847 0.774972 0.636301 Ta\n0.042078 0.746519 0.377827 Ta\n0.037323 0.762596 0.131417 Ta\n0.209482 0.051571 0.626112 Ta\n0.163197 0.997177 0.890847 Ta\n0.338632 0.040675 0.113658 Ta\n0.235946 0.051539 0.360794 Ta\n0.181824 0.098908 0.783982 O\n0.319169 0.162060 0.631604 O\n0.348705 0.159767 0.357482 O\n0.467525 0.133866 0.137713 O\n0.962988 0.180236 0.646270 O\n0.095062 0.559859 0.862224 O\n0.231684 0.570146 0.364582 O\n0.136426 0.583762 0.649088 O\n0.226332 0.579119 0.140718 O\n0.610830 0.264461 0.000261 O\n0.641671 0.206009 0.773178 O\n0.713830 0.241716 0.491499 O\n0.653974 0.283079 0.259274 O\n0.769812 0.395319 0.854759 O\n0.982445 0.207255 0.355395 O\n0.633008 0.416273 0.649138 O\n0.861680 0.266349 0.103656 O\n0.025937 0.835141 0.755131 O\n0.058699 0.809199 0.998385 O\n0.090563 0.823575 0.253370 O\n0.022342 0.804618 0.507088 O\n0.773722 0.815933 0.883158 O\n0.807470 0.708406 0.662947 O\n0.895506 0.685059 0.156248 O\n0.900259 0.669753 0.357262 O\n0.930312 0.059456 0.894930 O\n0.844226 0.987576 0.362294 O\n0.772978 0.004265 0.634661 O\n0.834944 0.995072 0.137125 O\n0.354395 0.857647 0.661759 O\n0.302176 0.800945 0.869405 O\n0.464936 0.839641 0.137716 O\n0.393516 0.855535 0.339990 O\n0.241433 0.071426 0.989697 O\n0.189925 0.033319 0.493559 O\n0.188826 0.100283 0.214857 O\n",
"nsites": 54,
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"elements": [
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],
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"density": 5.109208961527205,
"density_atomic": 0.046523263791244274,
"volume": 1160.7096235187794,
"volume_molar": 12.944364322808696,
"formula_full": "Ba6 Ta12 O36",
"formula_reduced": "BaTa2O6",
"formula_anonymous": "AB2C6",
"energy": -505.18006973,
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"spacegroup": 1
},
{
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{
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{
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{
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{
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}