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{
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{
"id": "mp-1228785",
"created_at": "2022-09-04T14:46:05.652738Z",
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{
"id": "mp-1174683",
"created_at": "2022-09-04T14:46:04.316154Z",
"structure_string": "Li10 Mn6 O16\n1.0\n0.177581 -0.202503 5.128540\n2.385912 9.747346 1.845196\n-5.756004 -0.342693 0.184966\nLi Mn O\n10 6 16\ndirect\n0.249988 0.249963 0.624928 Li\n0.249981 0.249972 0.124921 Li\n0.749986 0.750162 0.875178 Li\n0.750276 0.749714 0.374751 Li\n0.749981 0.249895 0.375000 Li\n0.749940 0.250065 0.874878 Li\n0.002866 0.488273 0.491204 Li\n0.002952 0.488613 0.991442 Li\n0.497080 0.011428 0.258478 Li\n0.497063 0.011644 0.758625 Li\n0.250059 0.750064 0.625132 Mn\n0.250098 0.750086 0.125109 Mn\n0.971653 0.009706 0.007097 Mn\n0.971734 0.009593 0.507513 Mn\n0.528242 0.490396 0.742540 Mn\n0.528249 0.490345 0.242933 Mn\n0.108213 0.109855 0.307831 O\n0.108172 0.110088 0.807980 O\n0.391682 0.389930 0.442058 O\n0.391629 0.390116 0.942226 O\n0.850941 0.384271 0.189117 O\n0.850906 0.384528 0.689722 O\n0.649065 0.115433 0.560222 O\n0.648990 0.115663 0.060728 O\n0.629715 0.610160 0.553100 O\n0.628716 0.610543 0.053098 O\n0.870355 0.889780 0.696953 O\n0.871318 0.889465 0.196899 O\n0.337806 0.870874 0.436813 O\n0.337821 0.870876 0.937079 O\n0.162206 0.629264 0.813534 O\n0.162318 0.629237 0.312909 O\n",
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"elements": [
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"density": 3.8002264221270066,
"density_atomic": 0.11180212159851262,
"volume": 286.2199709851098,
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"formula_full": "Li10 Mn6 O16",
"formula_reduced": "Li5Mn3O8",
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"energy": -220.85617336,
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"updated_at": "2021-11-28T01:37:17.102000Z",
"spacegroup": 10
},
{
"id": "mp-1097685",
"created_at": "2022-09-04T14:45:57.962550Z",
"structure_string": "Na1 Y1 In2\n1.0\n-6.202577 6.475940 8.950473\n6.202577 -6.475940 8.950473\n6.202577 6.475940 -8.950473\nNa Y In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Y\n0.000000 0.251564 0.251564 In\n0.000000 0.748436 0.748436 In\n",
"nsites": 4,
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"elements": [
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"density": 0.3943656280090827,
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"volume": 1438.073087547417,
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"formula_full": "Na1 Y1 In2",
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"formula_anonymous": "ABC2",
"energy": -7.25419211,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.316000Z",
"spacegroup": 71
},
{
"id": "mp-1227535",
"created_at": "2022-09-04T14:46:04.353991Z",
"structure_string": "Ca2 Gd2 Mn1 Ni1 O8\n1.0\n0.000000 5.327302 0.000000\n5.592260 0.000000 0.023132\n-0.025418 2.663651 -5.862480\nCa Gd Mn Ni O\n2 2 1 1 8\ndirect\n0.354902 0.014414 0.290197 Ca\n0.144782 0.526162 0.710436 Ca\n0.861956 0.473292 0.276089 Gd\n0.638805 0.981733 0.722390 Gd\n0.499000 0.498007 0.002000 Mn\n0.000367 0.997320 0.999267 Ni\n0.768242 0.258045 0.956472 O\n0.725439 0.737741 0.043941 O\n0.230620 0.737741 0.043941 O\n0.275286 0.258045 0.956472 O\n0.172263 0.935344 0.655473 O\n0.672326 0.568186 0.655348 O\n0.336382 0.438982 0.327235 O\n0.819630 0.074989 0.360740 O\n",
"nsites": 14,
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"elements": [
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"Mn",
"Ni",
"O"
],
"chemical_system": "Ca-Gd-Mn-Ni-O",
"density": 6.049659311670888,
"density_atomic": 0.0801603820461324,
"volume": 174.6498662137486,
"volume_molar": 7.512614843245445,
"formula_full": "Ca2 Gd2 Mn1 Ni1 O8",
"formula_reduced": "Ca2Gd2MnNiO8",
"formula_anonymous": "ABC2D2E8",
"energy": -127.3327728,
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"updated_at": "2021-11-28T01:37:14.375000Z",
"spacegroup": 8
},
{
"id": "mp-1233489",
"created_at": "2022-09-04T14:46:04.365862Z",
"structure_string": "Nd4 Mg1 Rh4 O12\n1.0\n6.150071 -0.937299 0.000000\n-0.978604 6.344240 0.000000\n0.000000 0.000000 7.573047\nNd Mg Rh O\n4 1 4 12\ndirect\n0.551591 0.561094 0.750000 Nd\n0.043914 0.853317 0.250000 Nd\n0.049301 0.086371 0.750000 Nd\n0.449287 0.459295 0.250000 Nd\n0.693436 0.020048 0.250000 Mg\n0.486603 0.010828 0.523646 Rh\n0.994386 0.494752 0.508194 Rh\n0.994386 0.494752 0.991806 Rh\n0.486603 0.010828 0.976354 Rh\n0.837729 0.173944 0.467884 O\n0.358813 0.281206 0.560254 O\n0.624039 0.758848 0.063761 O\n0.147806 0.828738 0.951592 O\n0.147806 0.828738 0.548408 O\n0.624039 0.758848 0.436239 O\n0.358813 0.281206 0.939746 O\n0.837729 0.173944 0.032116 O\n0.402861 0.080004 0.250000 O\n0.883274 0.464412 0.750000 O\n0.110628 0.525414 0.250000 O\n0.604458 0.947160 0.750000 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Mg-Nd-O-Rh",
"density": 6.934207979332691,
"density_atomic": 0.07278140811342261,
"volume": 288.53522546958123,
"volume_molar": 8.274284485695977,
"formula_full": "Nd4 Mg1 Rh4 O12",
"formula_reduced": "Nd4Mg(RhO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -157.10503913,
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"updated_at": "2021-11-28T01:37:15.700000Z",
"spacegroup": 6
},
{
"id": "mp-1225121",
"created_at": "2022-09-04T14:46:04.640859Z",
"structure_string": "Eu1 Si2 Pd1 Au1\n1.0\n-2.175823 2.175823 5.034302\n2.175823 -2.175823 5.034302\n2.175823 2.175823 -5.034302\nEu Si Pd Au\n1 2 1 1\ndirect\n0.000000 0.000000 0.000000 Eu\n0.618159 0.618159 0.000000 Si\n0.381841 0.381841 0.000000 Si\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Au\n",
"nsites": 5,
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"elements": [
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"Pd",
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],
"chemical_system": "Au-Eu-Pd-Si",
"density": 8.909773547084974,
"density_atomic": 0.052447358733774666,
"volume": 95.33368544601535,
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"formula_full": "Eu1 Si2 Pd1 Au1",
"formula_reduced": "EuSi2PdAu",
"formula_anonymous": "ABCD2",
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"updated_at": "2021-11-28T01:37:21.687000Z",
"spacegroup": 119
},
{
"id": "mp-1225619",
"created_at": "2022-09-04T14:45:58.151507Z",
"structure_string": "Dy2 Fe2 Cu2\n1.0\n-2.531731 2.553198 3.780539\n2.531731 -2.553198 3.780539\n2.531731 2.553198 -3.780539\nDy Fe Cu\n2 2 2\ndirect\n0.371013 0.121013 0.250000 Dy\n0.628987 0.878987 0.750000 Dy\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n",
"nsites": 6,
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"elements": [
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],
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"density": 9.577331822219556,
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"volume": 97.74977555585207,
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"formula_full": "Dy2 Fe2 Cu2",
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"updated_at": "2021-11-28T01:37:09.842000Z",
"spacegroup": 74
},
{
"id": "mp-1097425",
"created_at": "2022-09-04T14:46:04.647952Z",
"structure_string": "Cu1 Si1 Tc2\n1.0\n-4.765508 5.060635 7.155591\n4.765508 -5.060635 7.155591\n4.765508 5.060635 -7.155591\nCu Si Tc\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Si\n0.000000 0.239298 0.239298 Tc\n0.000000 0.760702 0.760702 Tc\n",
"nsites": 4,
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"elements": [
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"volume": 690.271143448249,
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"formula_full": "Cu1 Si1 Tc2",
"formula_reduced": "CuSiTc2",
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"updated_at": "2021-11-28T01:37:22.030000Z",
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},
{
"id": "mp-1228928",
"created_at": "2022-09-04T14:46:04.214758Z",
"structure_string": "Ba12 Fe1 Si3 S20\n1.0\n9.569329 0.000000 0.000000\n0.000000 8.638915 0.000000\n0.000000 0.126048 12.124218\nBa Fe Si S\n12 1 3 20\ndirect\n0.270259 0.422372 0.319346 Ba\n0.726929 0.079803 0.819597 Ba\n0.768620 0.585919 0.677572 Ba\n0.229246 0.916021 0.183594 Ba\n0.231380 0.585919 0.677572 Ba\n0.770754 0.916021 0.183594 Ba\n0.729741 0.422372 0.319346 Ba\n0.273071 0.079803 0.819597 Ba\n0.000000 0.393321 0.018377 Ba\n0.000000 0.099624 0.515084 Ba\n0.500000 0.610316 0.981335 Ba\n0.500000 0.895920 0.483774 Ba\n0.000000 0.687442 0.401280 Fe\n0.000000 0.811580 0.899747 Si\n0.500000 0.310560 0.600296 Si\n0.500000 0.190488 0.100084 Si\n0.000000 0.176813 0.266197 S\n0.000000 0.327934 0.760623 S\n0.500000 0.824449 0.736168 S\n0.500000 0.675529 0.232516 S\n0.000000 0.475522 0.499196 S\n0.000000 0.018165 0.992699 S\n0.500000 0.517907 0.506077 S\n0.500000 0.983579 0.007920 S\n0.000000 0.632274 0.223063 S\n0.000000 0.858951 0.726258 S\n0.500000 0.356802 0.773542 S\n0.500000 0.144221 0.273489 S\n0.685231 0.312198 0.058793 S\n0.314092 0.189899 0.561132 S\n0.185321 0.689595 0.939013 S\n0.805892 0.808494 0.442088 S\n0.814679 0.689595 0.939013 S\n0.194108 0.808494 0.442088 S\n0.314769 0.312198 0.058793 S\n0.685908 0.189899 0.561132 S\n",
"nsites": 36,
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"elements": [
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"density": 4.024763656106186,
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"volume": 1002.292368675461,
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"formula_full": "Ba12 Fe1 Si3 S20",
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"energy": -200.40610322,
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{
"id": "mp-1175320",
"created_at": "2022-09-04T14:45:57.944267Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.865736 0.000000 0.000000\n0.000000 8.687069 0.000000\n0.000000 4.227036 8.760965\nLi Mn Co O\n7 4 1 12\ndirect\n0.500000 0.828985 0.833299 Li\n0.500000 0.505085 0.505644 Li\n0.500000 0.167297 0.158387 Li\n0.000000 0.471278 0.993484 Li\n0.000000 0.194243 0.668900 Li\n0.000000 0.832337 0.335176 Li\n0.500000 0.337328 0.834195 Li\n0.000000 0.021807 0.993768 Mn\n0.000000 0.332431 0.334007 Mn\n0.500000 0.675834 0.160848 Mn\n0.500000 0.986474 0.507483 Mn\n0.000000 0.646601 0.671488 Co\n0.500000 0.079208 0.845149 O\n0.500000 0.729039 0.523813 O\n0.500000 0.405150 0.179214 O\n0.000000 0.768603 0.008256 O\n0.000000 0.441718 0.667125 O\n0.000000 0.063862 0.356373 O\n0.500000 0.590330 0.816438 O\n0.500000 0.260316 0.488974 O\n0.500000 0.936312 0.145915 O\n0.000000 0.229826 0.999891 O\n0.000000 0.894685 0.659800 O\n0.000000 0.601251 0.312373 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.9534559015066666,
"density_atomic": 0.11003981356024564,
"volume": 218.10287770853276,
"volume_molar": 5.472692623841043,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.00001248,
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{
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"structure_string": "Pu1 Pt5\n1.0\n2.671354 -4.626922 0.000000\n2.671354 4.626922 0.000000\n0.000000 0.000000 4.468113\nPu Pt\n1 5\ndirect\n0.000000 0.000000 0.000000 Pu\n0.000000 0.500000 0.500000 Pt\n0.333333 0.666667 0.000000 Pt\n0.666667 0.333333 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.500000 0.500000 0.500000 Pt\n",
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"volume": 110.45306334270904,
"volume_molar": 11.0860649137165,
"formula_full": "Pu1 Pt5",
"formula_reduced": "PuPt5",
"formula_anonymous": "AB5",
"energy": -47.73937213,
"energy_per_atom": -7.956562021666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -47.73937213,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.7127441,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.427000Z",
"spacegroup": 191
},
{
"id": "mp-770641",
"created_at": "2022-09-04T14:45:57.949652Z",
"structure_string": "Li4 Mn28 O48\n1.0\n-4.793757 4.793757 9.292356\n4.793757 -4.793757 9.292356\n4.793757 4.793757 -9.292356\nLi Mn O\n4 28 48\ndirect\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.375000 0.625000 0.750000 Mn\n0.875000 0.625000 0.250000 Mn\n0.975727 0.975727 0.451454 Mn\n0.571641 0.875000 0.196641 Mn\n0.375000 0.125000 0.750000 Mn\n0.875000 0.125000 0.250000 Mn\n0.071641 0.875000 0.696641 Mn\n0.475727 0.024273 0.000000 Mn\n0.125000 0.321641 0.696641 Mn\n0.375000 0.125000 0.250000 Mn\n0.000000 0.500000 0.500000 Mn\n0.250000 0.250000 0.000000 Mn\n0.875000 0.125000 0.750000 Mn\n0.625000 0.428359 0.303359 Mn\n0.225727 0.725727 0.951454 Mn\n0.024273 0.475727 0.000000 Mn\n0.375000 0.625000 0.250000 Mn\n0.875000 0.625000 0.750000 Mn\n0.678359 0.375000 0.803359 Mn\n0.178359 0.375000 0.303359 Mn\n0.725727 0.774273 0.500000 Mn\n0.524273 0.524273 0.548546 Mn\n0.125000 0.821641 0.196641 Mn\n0.500000 0.000000 0.500000 Mn\n0.750000 0.750000 0.000000 Mn\n0.625000 0.928359 0.803359 Mn\n0.274273 0.225727 0.500000 Mn\n0.774273 0.274273 0.048546 Mn\n0.057021 0.798857 0.456588 O\n0.498629 0.828284 0.954992 O\n0.769244 0.823271 0.231516 O\n0.171716 0.126708 0.670345 O\n0.078284 0.248629 0.454992 O\n0.269244 0.037728 0.945973 O\n0.998629 0.043637 0.670345 O\n0.899567 0.157731 0.456588 O\n0.350433 0.307021 0.758164 O\n0.462272 0.230756 0.054027 O\n0.787728 0.341755 0.268484 O\n0.557021 0.100433 0.258164 O\n0.407731 0.649567 0.956588 O\n0.842269 0.298857 0.741836 O\n0.176729 0.408245 0.945973 O\n0.073271 0.519244 0.731516 O\n0.548857 0.592269 0.241836 O\n0.701143 0.442979 0.543412 O\n0.876708 0.706363 0.454992 O\n0.373292 0.328284 0.329655 O\n0.091755 0.323271 0.054027 O\n0.158245 0.712272 0.731516 O\n0.456363 0.501371 0.329655 O\n0.793637 0.623292 0.545008 O\n0.293637 0.748629 0.170345 O\n0.956363 0.626708 0.954992 O\n0.658245 0.926729 0.445973 O\n0.591755 0.537728 0.768484 O\n0.376708 0.921716 0.170345 O\n0.873292 0.543637 0.045008 O\n0.201143 0.657731 0.258164 O\n0.048857 0.807021 0.956588 O\n0.573271 0.841755 0.554027 O\n0.676729 0.730756 0.768484 O\n0.342269 0.600433 0.543412 O\n0.907731 0.951143 0.758164 O\n0.192979 0.149567 0.241836 O\n0.287728 0.019244 0.445973 O\n0.962272 0.908245 0.231516 O\n0.399567 0.942979 0.741836 O\n0.850433 0.092269 0.043412 O\n0.751371 0.206363 0.829655 O\n0.480756 0.212272 0.554027 O\n0.671716 0.001371 0.045008 O\n0.578284 0.123292 0.829655 O\n0.980756 0.426729 0.268484 O\n0.251371 0.421716 0.545008 O\n0.692979 0.451143 0.043412 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.53745334727458,
"density_atomic": 0.09365956254751957,
"volume": 854.1573099854146,
"volume_molar": 6.429819439893901,
"formula_full": "Li4 Mn28 O48",
"formula_reduced": "LiMn7O12",
"formula_anonymous": "AB7C12",
"energy": -657.81461995,
"energy_per_atom": -8.222682749375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -578.13461995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 104.0042049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.538000Z",
"spacegroup": 142
}
]
}