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{
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"results": [
{
"id": "mp-1177638",
"created_at": "2022-09-04T14:46:56.415615Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n-7.869677 0.000000 0.000000\n-0.908757 -7.902332 0.000000\n3.038376 2.855712 8.107534\nLi Mn B O\n6 8 8 24\ndirect\n0.675982 0.015567 0.727615 Li\n0.160945 0.503430 0.731330 Li\n0.421734 0.259861 0.221452 Li\n0.578266 0.740139 0.778548 Li\n0.839055 0.496570 0.268670 Li\n0.324018 0.984433 0.272385 Li\n0.033735 0.210576 0.432850 Mn\n0.469733 0.287182 0.582045 Mn\n0.786748 0.468449 0.921861 Mn\n0.278601 0.970109 0.914327 Mn\n0.721399 0.029891 0.085673 Mn\n0.213252 0.531551 0.078139 Mn\n0.530267 0.712818 0.417955 Mn\n0.966265 0.789424 0.567150 Mn\n0.467861 0.291700 0.913008 B\n0.050100 0.224539 0.109668 B\n0.707844 0.041840 0.412324 B\n0.205926 0.523004 0.407130 B\n0.794074 0.476996 0.592870 B\n0.292156 0.958160 0.587676 B\n0.949900 0.775461 0.890332 B\n0.532139 0.708300 0.086992 B\n0.021958 0.336441 0.016200 O\n0.266840 0.054722 0.480789 O\n0.328227 0.409054 0.889427 O\n0.193476 0.107964 0.121489 O\n0.590221 0.260237 0.820642 O\n0.068648 0.757737 0.800403 O\n0.224791 0.420445 0.511069 O\n0.552953 0.141158 0.376999 O\n0.065752 0.639692 0.385147 O\n0.833969 0.028147 0.331627 O\n0.330168 0.498465 0.321102 O\n0.488842 0.191483 0.017031 O\n0.511158 0.808517 0.982969 O\n0.669832 0.501535 0.678898 O\n0.166031 0.971853 0.668373 O\n0.934248 0.360308 0.614853 O\n0.447047 0.858842 0.623001 O\n0.775209 0.579555 0.488931 O\n0.931352 0.242263 0.199597 O\n0.409779 0.739763 0.179358 O\n0.806524 0.892036 0.878511 O\n0.671773 0.590946 0.110573 O\n0.733160 0.945278 0.519211 O\n0.978042 0.663559 0.983800 O\n",
"nsites": 46,
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"elements": [
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"B",
"O"
],
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"volume": 504.1978135549023,
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"formula_full": "Li6 Mn8 B8 O24",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -370.18251054,
"energy_per_atom": -8.047445881304348,
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"updated_at": "2021-11-28T01:37:52.114000Z",
"spacegroup": 2
},
{
"id": "mp-1032150",
"created_at": "2022-09-04T14:46:56.406140Z",
"structure_string": "Mg6 Cu1 Ni1 O8\n1.0\n8.550928 0.000000 0.000000\n0.000000 4.225162 0.000000\n0.000000 0.000000 4.225162\nMg Cu Ni O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250133 0.000000 0.500000 Mg\n0.749867 0.000000 0.500000 Mg\n0.250133 0.500000 0.000000 Mg\n0.749867 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Ni\n0.255404 0.000000 0.000000 O\n0.744596 0.000000 0.000000 O\n0.249905 0.500000 0.500000 O\n0.750095 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Cu",
"Ni",
"O"
],
"chemical_system": "Cu-Mg-Ni-O",
"density": 4.308391343258317,
"density_atomic": 0.1048141707276373,
"volume": 152.65111471974978,
"volume_molar": 5.745540625082757,
"formula_full": "Mg6 Cu1 Ni1 O8",
"formula_reduced": "Mg6CuNiO8",
"formula_anonymous": "ABC6D8",
"energy": -98.44273751,
"energy_per_atom": -6.152671094375,
"energy_above_hull": null,
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"energy_uncorrected": -90.40573751,
"band_gap": 3.0383,
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"is_magnetic": true,
"total_magnetization": 0.4614539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.465000Z",
"spacegroup": 123
},
{
"id": "mp-1184290",
"created_at": "2022-09-04T14:46:56.439099Z",
"structure_string": "Eu1 Mg1 Cd2\n1.0\n0.000000 3.721077 3.721077\n3.721077 0.000000 3.721077\n3.721077 3.721077 0.000000\nEu Mg Cd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Mg\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 4,
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"elements": [
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"Cd"
],
"chemical_system": "Cd-Eu-Mg",
"density": 6.463325797827126,
"density_atomic": 0.03881718387668159,
"volume": 103.04714563291378,
"volume_molar": 15.514110397940652,
"formula_full": "Eu1 Mg1 Cd2",
"formula_reduced": "EuMgCd2",
"formula_anonymous": "ABC2",
"energy": -14.81625343,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:52.741000Z",
"spacegroup": 225
},
{
"id": "mp-20956",
"created_at": "2022-09-04T14:46:56.889192Z",
"structure_string": "Gd1 Si2 Ni2\n1.0\n-1.987332 1.987332 4.769886\n1.987332 -1.987332 4.769886\n1.987332 1.987332 -4.769886\nGd Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.627118 0.627118 0.000000 Si\n0.372882 0.372882 0.000000 Si\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n",
"nsites": 5,
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"elements": [
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],
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"density": 7.28980643057153,
"density_atomic": 0.06635309151299623,
"volume": 75.35443919776785,
"volume_molar": 9.075900794796388,
"formula_full": "Gd1 Si2 Ni2",
"formula_reduced": "Gd(SiNi)2",
"formula_anonymous": "AB2C2",
"energy": -40.54243332,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.502000Z",
"spacegroup": 139
},
{
"id": "mp-1224833",
"created_at": "2022-09-04T14:46:56.444893Z",
"structure_string": "Gd4 Mn2 Co2 O12\n1.0\n5.681333 0.000000 0.000000\n0.000000 5.325645 0.000000\n0.000000 5.284244 7.511733\nGd Mn Co O\n4 2 2 12\ndirect\n0.428639 0.768306 0.749878 Gd\n0.928639 0.231694 0.750122 Gd\n0.571361 0.231694 0.250122 Gd\n0.071361 0.768306 0.249878 Gd\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.031346 0.645886 0.752821 O\n0.531346 0.354114 0.747179 O\n0.968654 0.354114 0.247179 O\n0.468654 0.645886 0.252821 O\n0.182612 0.841996 0.950552 O\n0.682612 0.158004 0.549448 O\n0.790987 0.738350 0.446723 O\n0.290987 0.261650 0.053277 O\n0.817388 0.158004 0.049448 O\n0.317388 0.841996 0.450552 O\n0.209013 0.261650 0.553277 O\n0.709013 0.738350 0.946723 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Gd-Mn-O",
"density": 7.662180417349195,
"density_atomic": 0.08799690426689631,
"volume": 227.28072273246812,
"volume_molar": 6.843582521647274,
"formula_full": "Gd4 Mn2 Co2 O12",
"formula_reduced": "Gd2MnCoO6",
"formula_anonymous": "ABC2D6",
"energy": -204.48156409,
"energy_per_atom": -10.2240782045,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:47.548000Z",
"spacegroup": 14
},
{
"id": "mp-1207746",
"created_at": "2022-09-04T14:46:56.464491Z",
"structure_string": "Yb8 C4 O28\n1.0\n6.386418 0.000000 0.000000\n0.000000 6.437591 0.000000\n0.000000 2.144516 15.407013\nYb C O\n8 4 28\ndirect\n0.255391 0.909542 0.572104 Yb\n0.744609 0.090458 0.427896 Yb\n0.755391 0.090458 0.927896 Yb\n0.244609 0.909542 0.072104 Yb\n0.231106 0.891847 0.811600 Yb\n0.768894 0.108153 0.188400 Yb\n0.731106 0.108153 0.688400 Yb\n0.268894 0.891847 0.311600 Yb\n0.422109 0.410513 0.616080 C\n0.577891 0.589487 0.383920 C\n0.922109 0.589487 0.883920 C\n0.077891 0.410513 0.116080 C\n0.876466 0.928454 0.066715 O\n0.123534 0.071546 0.933285 O\n0.376466 0.071546 0.433285 O\n0.623534 0.928454 0.566715 O\n0.419452 0.910347 0.938758 O\n0.580548 0.089653 0.061242 O\n0.919452 0.089653 0.561242 O\n0.080548 0.910347 0.438758 O\n0.288236 0.550290 0.589960 O\n0.711764 0.449710 0.410040 O\n0.788236 0.449710 0.910040 O\n0.211764 0.550290 0.089960 O\n0.873346 0.787218 0.878895 O\n0.126654 0.212782 0.121105 O\n0.373346 0.212782 0.621105 O\n0.626654 0.787218 0.378895 O\n0.507028 0.830444 0.718882 O\n0.492972 0.169556 0.281118 O\n0.007028 0.169556 0.781118 O\n0.992972 0.830444 0.218882 O\n0.033059 0.919124 0.687769 O\n0.966941 0.080876 0.312231 O\n0.533059 0.080876 0.812231 O\n0.466941 0.919124 0.187769 O\n0.108691 0.548716 0.861345 O\n0.891309 0.451284 0.138655 O\n0.608691 0.451284 0.638655 O\n0.391309 0.548716 0.361345 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"C",
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],
"chemical_system": "C-O-Yb",
"density": 4.92932777593886,
"density_atomic": 0.06314817747189101,
"volume": 633.43079090137,
"volume_molar": 9.536523461315443,
"formula_full": "Yb8 C4 O28",
"formula_reduced": "Yb2CO7",
"formula_anonymous": "AB2C7",
"energy": -255.41225913,
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"updated_at": "2021-11-28T01:37:47.774000Z",
"spacegroup": 14
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{
"id": "mp-20307",
"created_at": "2022-09-04T14:46:56.480039Z",
"structure_string": "Np1 Cu2 Ge2\n1.0\n-2.001695 2.001695 5.221457\n2.001695 -2.001695 5.221457\n2.001695 2.001695 -5.221457\nNp Cu Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.617295 0.617295 0.000000 Ge\n0.382705 0.382705 0.000000 Ge\n",
"nsites": 5,
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"elements": [
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],
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"density": 10.107334989648589,
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"volume": 83.68497791934597,
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"formula_full": "Np1 Cu2 Ge2",
"formula_reduced": "Np(CuGe)2",
"formula_anonymous": "AB2C2",
"energy": -30.24970728,
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"spacegroup": 139
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{
"id": "mp-1103896",
"created_at": "2022-09-04T14:46:56.523991Z",
"structure_string": "Gd6 Bi2 O6\n1.0\n1.960566 6.761438 0.000000\n-1.960566 6.761438 0.000000\n0.000000 5.767929 10.620766\nGd Bi O\n6 2 6\ndirect\n0.122629 0.122629 0.559965 Gd\n0.877371 0.877371 0.440035 Gd\n0.346075 0.346075 0.204730 Gd\n0.653925 0.653925 0.795270 Gd\n0.871436 0.871436 0.903801 Gd\n0.128564 0.128564 0.096199 Gd\n0.382674 0.382674 0.678347 Bi\n0.617326 0.617326 0.321653 Bi\n0.308502 0.308502 0.407236 O\n0.691498 0.691498 0.592764 O\n0.335530 0.335530 0.016304 O\n0.664470 0.664470 0.983696 O\n0.938433 0.938433 0.193343 O\n0.061567 0.061567 0.806657 O\n",
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"elements": [
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"density": 8.594854607786038,
"density_atomic": 0.049718917295679545,
"volume": 281.5829620090413,
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"formula_full": "Gd6 Bi2 O6",
"formula_reduced": "Gd3BiO3",
"formula_anonymous": "AB3C3",
"energy": -164.56656250999998,
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"updated_at": "2021-11-28T01:37:52.425000Z",
"spacegroup": 12
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{
"id": "mp-24410",
"created_at": "2022-09-04T14:46:56.462528Z",
"structure_string": "Co1 H4 Br2 O2\n1.0\n3.783064 -0.052621 -0.459354\n-0.787737 5.825283 -0.683537\n-0.065608 0.129390 5.916133\nCo H Br O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.855621 0.210937 0.614405 H\n0.144379 0.385596 0.789062 H\n0.855620 0.614404 0.210938 H\n0.144381 0.789063 0.385595 H\n0.408741 0.762775 0.762774 Br\n0.591258 0.237225 0.237226 Br\n0.999999 0.767926 0.232074 O\n0.000000 0.232074 0.767926 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
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"Br",
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],
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"density": 3.2459424211941252,
"density_atomic": 0.06905306261063866,
"volume": 130.33455229563438,
"volume_molar": 8.721033553509905,
"formula_full": "Co1 H4 Br2 O2",
"formula_reduced": "CoH4(BrO)2",
"formula_anonymous": "AB2C2D4",
"energy": -42.90308393,
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"spacegroup": 12
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{
"id": "mp-1206618",
"created_at": "2022-09-04T14:46:56.468647Z",
"structure_string": "Sr2 Ga1 Re1 O6\n1.0\n-3.964169 -3.964169 0.000000\n-3.964169 0.000000 -3.964169\n0.000000 -3.964169 -3.964169\nSr Ga Re O\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Re\n0.750265 0.750265 0.249735 O\n0.249735 0.249735 0.750265 O\n0.750265 0.249735 0.750265 O\n0.249735 0.750265 0.249735 O\n0.249735 0.750265 0.750265 O\n0.750265 0.249735 0.249735 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.026035513751578,
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"volume": 124.59094464944847,
"volume_molar": 7.503042061003476,
"formula_full": "Sr2 Ga1 Re1 O6",
"formula_reduced": "Sr2GaReO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
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},
{
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"updated_at": "2021-11-28T01:37:52.874000Z",
"spacegroup": 5
}
]
}