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{
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"results": [
{
"id": "mp-758105",
"created_at": "2022-09-04T14:45:25.813446Z",
"structure_string": "Li5 Fe11 O16\n1.0\n3.006681 5.168336 0.000000\n-3.006681 5.168336 0.000000\n0.000000 3.324868 9.813562\nLi Fe O\n5 11 16\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Fe\n0.253774 0.253774 0.250123 Fe\n0.244904 0.752959 0.751711 Fe\n0.755096 0.247041 0.248289 Fe\n0.247041 0.755096 0.248289 Fe\n0.000000 0.000000 0.500000 Fe\n0.246125 0.246125 0.753552 Fe\n0.500000 0.500000 0.500000 Fe\n0.753875 0.753875 0.246448 Fe\n0.746226 0.746226 0.749877 Fe\n0.752959 0.244904 0.751711 Fe\n0.623050 0.129357 0.124528 O\n0.376791 0.874846 0.376686 O\n0.376919 0.376919 0.872724 O\n0.877722 0.877722 0.373404 O\n0.124074 0.124074 0.134828 O\n0.620125 0.620125 0.630357 O\n0.623081 0.623081 0.127276 O\n0.379875 0.379875 0.369643 O\n0.125154 0.623209 0.623314 O\n0.623209 0.125154 0.623314 O\n0.129357 0.623050 0.124528 O\n0.376950 0.870643 0.875472 O\n0.870643 0.376950 0.875472 O\n0.874846 0.376791 0.376686 O\n0.122278 0.122278 0.626596 O\n0.875926 0.875926 0.865172 O\n",
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],
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"volume": 304.99643241448854,
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"formula_full": "Li5 Fe11 O16",
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"updated_at": "2021-11-28T01:37:08.141000Z",
"spacegroup": 12
},
{
"id": "mp-1568159",
"created_at": "2022-09-04T14:45:25.813980Z",
"structure_string": "Li3 V4 Fe1 O12\n1.0\n6.918204 -0.142884 -0.036960\n-0.877663 6.836675 0.107927\n-1.495691 1.396842 5.520491\nLi V Fe O\n3 4 1 12\ndirect\n0.098458 0.091661 0.759458 Li\n0.222701 0.283537 0.176548 Li\n0.742513 0.773892 0.700053 Li\n0.202593 0.616540 0.772036 V\n0.389935 0.814469 0.262309 V\n0.615567 0.189799 0.742477 V\n0.798853 0.381390 0.234912 V\n0.924471 0.912865 0.256275 Fe\n0.019792 0.788957 0.653403 O\n0.096213 0.375086 0.806150 O\n0.200100 0.987012 0.165699 O\n0.372311 0.660096 0.579673 O\n0.385396 0.075480 0.730874 O\n0.328486 0.614829 0.080106 O\n0.656996 0.361907 0.936511 O\n0.646553 0.891417 0.325469 O\n0.629383 0.330541 0.436349 O\n0.786426 0.009931 0.852656 O\n0.897848 0.621812 0.194124 O\n0.985404 0.218781 0.334918 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 3.0281831327644295,
"density_atomic": 0.0772019922615194,
"volume": 259.06067206466133,
"volume_molar": 7.800499162767951,
"formula_full": "Li3 V4 Fe1 O12",
"formula_reduced": "Li3V4FeO12",
"formula_anonymous": "AB3C4D12",
"energy": -156.34372942000002,
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"updated_at": "2021-11-28T01:36:58.940000Z",
"spacegroup": 1
},
{
"id": "mp-757389",
"created_at": "2022-09-04T14:45:25.817822Z",
"structure_string": "Li7 Mn11 Si6 O32\n1.0\n8.255795 0.000000 0.000000\n0.000512 8.262680 0.000000\n-0.103143 -0.188875 8.303258\nLi Mn Si O\n7 11 6 32\ndirect\n0.375840 0.129916 0.881020 Li\n0.748787 0.253160 0.756138 Li\n0.244083 0.248596 0.246932 Li\n0.876206 0.375869 0.125225 Li\n0.627356 0.619058 0.622063 Li\n0.757228 0.743531 0.254318 Li\n0.120627 0.876770 0.367804 Li\n0.491975 0.001144 0.503186 Mn\n0.371211 0.372592 0.619719 Mn\n0.995339 0.503257 0.483841 Mn\n0.509958 0.484969 0.997382 Mn\n0.883085 0.625292 0.876357 Mn\n0.384489 0.610575 0.365075 Mn\n0.250973 0.758689 0.743907 Mn\n0.871922 0.887234 0.624948 Mn\n0.632080 0.882299 0.886555 Mn\n0.378939 0.873007 0.125757 Mn\n0.007008 0.015487 0.011863 Mn\n0.113026 0.135638 0.619277 Si\n0.871993 0.127362 0.381976 Si\n0.622665 0.121197 0.134867 Si\n0.123074 0.375177 0.874994 Si\n0.621169 0.368810 0.380599 Si\n0.130271 0.616916 0.118111 Si\n0.405644 0.102263 0.139366 O\n0.887315 0.126087 0.610163 O\n0.637191 0.115696 0.923192 O\n0.084256 0.144250 0.401840 O\n0.848070 0.119962 0.168935 O\n0.325620 0.139405 0.619705 O\n0.639073 0.136917 0.363103 O\n0.112244 0.162454 0.845510 O\n0.619626 0.334125 0.158562 O\n0.127191 0.360709 0.642603 O\n0.834857 0.342468 0.386612 O\n0.341362 0.373820 0.850086 O\n0.599956 0.358379 0.597339 O\n0.136403 0.396834 0.085010 O\n0.398193 0.371287 0.382695 O\n0.907446 0.398710 0.866472 O\n0.622426 0.577553 0.366685 O\n0.120962 0.604981 0.886234 O\n0.374935 0.598668 0.614309 O\n0.918210 0.628308 0.106330 O\n0.140132 0.613515 0.326897 O\n0.651851 0.643563 0.879823 O\n0.348867 0.635099 0.108466 O\n0.881501 0.656451 0.638351 O\n0.375684 0.845968 0.354520 O\n0.869595 0.867774 0.864764 O\n0.148081 0.843764 0.116185 O\n0.641238 0.881580 0.653669 O\n0.401492 0.883451 0.892639 O\n0.865210 0.911963 0.398882 O\n0.620393 0.896624 0.123505 O\n0.105693 0.920828 0.625655 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.9091375491651568,
"density_atomic": 0.09886889046592198,
"volume": 566.4066799586673,
"volume_molar": 6.091037060920296,
"formula_full": "Li7 Mn11 Si6 O32",
"formula_reduced": "Li7Mn11(Si3O16)2",
"formula_anonymous": "A6B7C11D32",
"energy": -441.09526978,
"energy_per_atom": -7.876701246071429,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:04.381000Z",
"spacegroup": 1
},
{
"id": "mp-1201301",
"created_at": "2022-09-04T14:45:25.820621Z",
"structure_string": "K8 Hf8 O20\n1.0\n5.862743 0.000000 0.000000\n0.000000 8.816163 0.000000\n0.000000 0.000000 10.752919\nK Hf O\n8 8 20\ndirect\n0.433450 0.075908 0.666501 K\n0.066550 0.075908 0.333499 K\n0.433450 0.424092 0.833499 K\n0.066550 0.424092 0.166501 K\n0.566550 0.924092 0.333499 K\n0.933450 0.924092 0.666501 K\n0.566550 0.575908 0.166501 K\n0.933450 0.575908 0.833499 K\n0.967788 0.159117 0.924019 Hf\n0.532212 0.159117 0.075981 Hf\n0.967788 0.340883 0.575981 Hf\n0.532212 0.340883 0.424019 Hf\n0.032212 0.840883 0.075981 Hf\n0.467788 0.840883 0.924019 Hf\n0.032212 0.659117 0.424019 Hf\n0.467788 0.659117 0.575981 Hf\n0.127484 0.549598 0.605848 O\n0.372516 0.549598 0.394152 O\n0.127484 0.950402 0.894152 O\n0.372516 0.950402 0.105848 O\n0.872516 0.450402 0.394152 O\n0.627484 0.450402 0.605848 O\n0.872516 0.049598 0.105848 O\n0.627484 0.049598 0.894152 O\n0.250000 0.252743 0.000000 O\n0.250000 0.247257 0.500000 O\n0.750000 0.747257 0.000000 O\n0.750000 0.752743 0.500000 O\n0.250000 0.679008 0.000000 O\n0.250000 0.820992 0.500000 O\n0.750000 0.320992 0.000000 O\n0.750000 0.179008 0.500000 O\n0.003926 0.250000 0.750000 O\n0.496074 0.250000 0.250000 O\n0.996074 0.750000 0.250000 O\n0.503926 0.750000 0.750000 O\n",
"nsites": 36,
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"elements": [
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"Hf",
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],
"chemical_system": "Hf-K-O",
"density": 6.15681134160043,
"density_atomic": 0.06477324554329994,
"volume": 555.7850266424359,
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"formula_full": "K8 Hf8 O20",
"formula_reduced": "K2Hf2O5",
"formula_anonymous": "A2B2C5",
"energy": -305.97211829,
"energy_per_atom": -8.499225508055556,
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"band_gap": 4.4449,
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"updated_at": "2021-11-28T01:37:06.488000Z",
"spacegroup": 52
},
{
"id": "mp-1174049",
"created_at": "2022-09-04T14:45:25.823330Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n-2.856464 4.024721 2.880585\n-2.739875 -4.136675 8.737794\n5.871608 0.013103 0.135187\nLi Mn Co O\n10 4 2 16\ndirect\n0.250080 0.750479 0.750664 Li\n0.749851 0.249527 0.249299 Li\n0.250035 0.250059 0.250075 Li\n0.750004 0.749933 0.749887 Li\n0.999969 0.999993 0.499944 Li\n0.500065 0.500019 0.000087 Li\n0.249909 0.749790 0.249832 Li\n0.750087 0.250238 0.750169 Li\n0.249870 0.250208 0.750192 Li\n0.750145 0.749764 0.249851 Li\n0.999904 0.000032 0.999910 Mn\n0.499992 0.499971 0.500066 Mn\n0.500011 0.999961 0.000077 Mn\n0.999836 0.500023 0.500008 Mn\n0.999977 0.500066 0.000084 Co\n0.499990 0.999930 0.499939 Co\n0.864162 0.885123 0.113059 O\n0.364378 0.384861 0.613337 O\n0.135939 0.114798 0.886785 O\n0.635653 0.615238 0.386766 O\n0.358729 0.879151 0.096066 O\n0.857834 0.379028 0.594730 O\n0.641547 0.120799 0.903841 O\n0.141946 0.620993 0.405366 O\n0.862860 0.894659 0.649724 O\n0.360671 0.394989 0.148178 O\n0.392406 0.894669 0.649613 O\n0.892445 0.394955 0.148259 O\n0.137319 0.105305 0.350242 O\n0.639176 0.605085 0.851858 O\n0.607769 0.105320 0.350110 O\n0.107442 0.605034 0.851982 O\n",
"nsites": 32,
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"formula_full": "Li10 Mn4 Co2 O16",
"formula_reduced": "Li5Mn2CoO8",
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{
"id": "mp-1187526",
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"structure_string": "Tl3 B1\n1.0\n4.641985 0.000000 0.000000\n0.000000 4.641985 0.000000\n0.000000 0.000000 4.641985\nTl B\n3 1\ndirect\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 B\n",
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"formula_full": "Tl3 B1",
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"updated_at": "2021-11-28T01:36:59.978000Z",
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{
"id": "mp-1185749",
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"structure_string": "Mg2 Ag1 Pd1\n1.0\n0.000000 3.258204 3.258204\n3.258204 0.000000 3.258204\n3.258204 3.258204 0.000000\nMg Ag Pd\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
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],
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"formula_full": "Mg2 Ag1 Pd1",
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"spacegroup": 225
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{
"id": "mp-864977",
"created_at": "2022-09-04T14:45:31.888507Z",
"structure_string": "Dy2 Ag1 Os1\n1.0\n0.000000 3.500486 3.500486\n3.500486 0.000000 3.500486\n3.500486 3.500486 0.000000\nDy Ag Os\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Os\n",
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},
{
"id": "mp-1182842",
"created_at": "2022-09-04T14:45:25.838087Z",
"structure_string": "Ba4 Zn4 Se8 O24\n1.0\n5.720761 -0.647880 0.000000\n-1.860744 6.778205 0.000000\n0.000000 0.000000 26.368387\nBa Zn Se O\n4 4 8 24\ndirect\n0.594404 0.942693 0.359979 Ba\n0.594404 0.442693 0.140020 Ba\n0.405596 0.057307 0.640020 Ba\n0.405596 0.557307 0.859980 Ba\n0.788806 0.532626 0.523961 Zn\n0.211194 0.467374 0.476039 Zn\n0.211194 0.967374 0.023961 Zn\n0.788806 0.032626 0.976039 Zn\n0.852753 0.149485 0.531121 Se\n0.147247 0.350515 0.031121 Se\n0.214721 0.241444 0.378617 Se\n0.852753 0.649485 0.968879 Se\n0.785279 0.758556 0.621383 Se\n0.785279 0.258556 0.878617 Se\n0.147247 0.850515 0.468879 Se\n0.214721 0.741444 0.121383 Se\n0.533756 0.741709 0.657271 O\n0.174130 0.712165 0.524620 O\n0.825870 0.287835 0.475380 O\n0.733263 0.300383 0.569550 O\n0.266737 0.699617 0.430450 O\n0.266737 0.199617 0.069550 O\n0.466244 0.258291 0.342729 O\n0.992386 0.265237 0.339929 O\n0.733263 0.800383 0.930450 O\n0.918120 0.527562 0.889593 O\n0.007614 0.734763 0.660071 O\n0.174130 0.212165 0.975380 O\n0.918120 0.027562 0.610407 O\n0.182174 0.262964 0.529975 O\n0.533756 0.241709 0.842729 O\n0.081880 0.472438 0.110407 O\n0.825870 0.787835 0.024620 O\n0.007614 0.234763 0.839929 O\n0.182174 0.762964 0.970025 O\n0.817826 0.737036 0.470025 O\n0.817826 0.237036 0.029975 O\n0.081880 0.972438 0.389593 O\n0.992386 0.765237 0.160071 O\n0.466244 0.758291 0.157271 O\n",
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"formula_full": "Ba4 Zn4 Se8 O24",
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