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{
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{
"id": "mp-1229090",
"created_at": "2022-09-04T14:44:07.409212Z",
"structure_string": "Ag2 S1\n1.0\n0.000000 3.123988 3.123988\n3.123988 0.000000 3.123988\n3.123988 3.123988 0.000000\nAg S\n2 1\ndirect\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n0.000000 0.000000 0.000000 S\n",
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"formula_full": "Ag2 S1",
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{
"id": "mp-1192883",
"created_at": "2022-09-04T14:44:12.983718Z",
"structure_string": "Nd6 Mn23\n1.0\n0.000000 6.081005 6.081005\n6.081005 0.000000 6.081005\n6.081005 6.081005 0.000000\nNd Mn\n6 23\ndirect\n0.704013 0.704013 0.295987 Nd\n0.295987 0.704013 0.295987 Nd\n0.704013 0.295987 0.295987 Nd\n0.295987 0.295987 0.704013 Nd\n0.704013 0.295987 0.704013 Nd\n0.295987 0.704013 0.704013 Nd\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.879663 0.879663 0.361010 Mn\n0.879663 0.361010 0.879663 Mn\n0.361010 0.879663 0.879663 Mn\n0.879663 0.879663 0.879663 Mn\n0.120337 0.120337 0.638990 Mn\n0.120337 0.638990 0.120337 Mn\n0.638990 0.120337 0.120337 Mn\n0.120337 0.120337 0.120337 Mn\n0.680483 0.680483 0.958551 Mn\n0.680483 0.958551 0.680483 Mn\n0.958551 0.680483 0.680483 Mn\n0.680483 0.680483 0.680483 Mn\n0.319517 0.319517 0.041449 Mn\n0.319517 0.041449 0.319517 Mn\n0.041449 0.319517 0.319517 Mn\n0.319517 0.319517 0.319517 Mn\n",
"nsites": 29,
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"elements": [
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],
"chemical_system": "Mn-Nd",
"density": 7.860934843166061,
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"volume": 449.7343682397422,
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"formula_full": "Nd6 Mn23",
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"formula_anonymous": "A6B23",
"energy": -233.44339581000003,
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"energy_uncorrected": -233.44339581000003,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.090000Z",
"spacegroup": 225
},
{
"id": "mp-1094169",
"created_at": "2022-09-04T14:44:13.491384Z",
"structure_string": "La2 Mg6\n1.0\n3.468568 -6.007736 0.000000\n3.468568 6.007736 0.000000\n0.000000 0.000000 5.267030\nLa Mg\n2 6\ndirect\n0.666667 0.333333 0.750000 La\n0.333333 0.666667 0.250000 La\n0.161131 0.838869 0.750000 Mg\n0.677737 0.838869 0.750000 Mg\n0.161131 0.322263 0.750000 Mg\n0.838869 0.161131 0.250000 Mg\n0.838869 0.677737 0.250000 Mg\n0.322263 0.161131 0.250000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
"chemical_system": "La-Mg",
"density": 3.204720656021256,
"density_atomic": 0.036444596490053986,
"volume": 219.51127932458417,
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"formula_full": "La2 Mg6",
"formula_reduced": "LaMg3",
"formula_anonymous": "AB3",
"energy": -20.20863088,
"energy_per_atom": -2.52607886,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.157000Z",
"spacegroup": 194
},
{
"id": "mp-1186775",
"created_at": "2022-09-04T14:44:05.868327Z",
"structure_string": "Sr1 Yb1\n1.0\n2.067619 -3.581222 0.000000\n2.067619 3.581222 0.000000\n0.000000 0.000000 6.534520\nSr Yb\n1 1\ndirect\n0.333333 0.666667 0.500000 Sr\n0.000000 0.000000 0.000000 Yb\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Sr-Yb",
"density": 4.4727852084967,
"density_atomic": 0.02066733839033338,
"volume": 96.77104822241886,
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"formula_full": "Sr1 Yb1",
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"formula_anonymous": "AB",
"energy": -3.12770747,
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"band_gap": 0.0,
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"total_magnetization": 0.0001655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.004000Z",
"spacegroup": 187
},
{
"id": "mp-1180041",
"created_at": "2022-09-04T14:44:12.995616Z",
"structure_string": "Pd6 Cl12\n1.0\n6.258638 0.000000 0.000000\n1.896780 9.281507 0.000000\n0.854381 1.580663 10.564594\nPd Cl\n6 12\ndirect\n0.593486 0.856741 0.010581 Pd\n0.062213 0.321173 0.197140 Pd\n0.166175 0.370918 0.709704 Pd\n0.406514 0.143259 0.989419 Pd\n0.937787 0.678827 0.802860 Pd\n0.833825 0.629082 0.290296 Pd\n0.401763 0.167191 0.203718 Cl\n0.990521 0.768333 0.985636 Cl\n0.446542 0.181104 0.771085 Cl\n0.598237 0.832809 0.796282 Cl\n0.009479 0.231667 0.014364 Cl\n0.553458 0.818896 0.228915 Cl\n0.704789 0.446098 0.210369 Cl\n0.126390 0.441608 0.360459 Cl\n0.106273 0.013277 0.559769 Cl\n0.295211 0.553902 0.789631 Cl\n0.873610 0.558392 0.639541 Cl\n0.893727 0.986723 0.440231 Cl\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Pd",
"Cl"
],
"chemical_system": "Cl-Pd",
"density": 2.87886715343934,
"density_atomic": 0.02933062816509169,
"volume": 613.6929594103608,
"volume_molar": 20.531918805500883,
"formula_full": "Pd6 Cl12",
"formula_reduced": "PdCl2",
"formula_anonymous": "AB2",
"energy": -64.1957544,
"energy_per_atom": -3.5664308,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:35.445000Z",
"spacegroup": 2
},
{
"id": "mp-2412",
"created_at": "2022-09-04T14:44:07.369250Z",
"structure_string": "Li4 P20\n1.0\n6.597135 0.000000 0.000000\n0.000000 6.686655 0.000000\n0.000000 0.000000 10.512149\nLi P\n4 20\ndirect\n0.055380 0.457128 0.921927 Li\n0.555380 0.542872 0.078073 Li\n0.055380 0.042872 0.421927 Li\n0.555380 0.957128 0.578073 Li\n0.425217 0.914651 0.915615 P\n0.925217 0.085349 0.084385 P\n0.425217 0.585349 0.415615 P\n0.925217 0.414651 0.584385 P\n0.909649 0.901077 0.907289 P\n0.409649 0.098923 0.092711 P\n0.909649 0.598923 0.407289 P\n0.409649 0.401077 0.592711 P\n0.167017 0.922793 0.192760 P\n0.667017 0.077207 0.807240 P\n0.167017 0.577207 0.692760 P\n0.667017 0.422793 0.307240 P\n0.166932 0.446067 0.308527 P\n0.666932 0.553933 0.691473 P\n0.166932 0.053933 0.808527 P\n0.666932 0.946067 0.191473 P\n0.184805 0.611442 0.129303 P\n0.684805 0.388558 0.870697 P\n0.184805 0.888558 0.629303 P\n0.684805 0.111442 0.370697 P\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Li",
"P"
],
"chemical_system": "Li-P",
"density": 2.31770491204561,
"density_atomic": 0.05175537339289446,
"volume": 463.7199661918579,
"volume_molar": 11.635778790124206,
"formula_full": "Li4 P20",
"formula_reduced": "LiP5",
"formula_anonymous": "AB5",
"energy": -120.54519434,
"energy_per_atom": -5.022716430833333,
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"energy_uncorrected": -120.54519434,
"band_gap": 1.1637000000000004,
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"updated_at": "2021-11-28T01:36:31.278000Z",
"spacegroup": 33
},
{
"id": "mp-680653",
"created_at": "2022-09-04T14:43:58.581466Z",
"structure_string": "Yb32 In12\n1.0\n18.153861 -4.793462 0.000000\n18.153861 4.793462 0.000000\n16.888165 0.000000 8.205477\nYb In\n32 12\ndirect\n0.381581 0.140321 0.634213 Yb\n0.634213 0.381581 0.140321 Yb\n0.140321 0.634213 0.381581 Yb\n0.134213 0.640321 0.881581 Yb\n0.881581 0.134213 0.640321 Yb\n0.640321 0.881581 0.134213 Yb\n0.618419 0.859679 0.365787 Yb\n0.365787 0.618419 0.859679 Yb\n0.859679 0.365787 0.618419 Yb\n0.865787 0.359679 0.118419 Yb\n0.118419 0.865787 0.359679 Yb\n0.359679 0.118419 0.865787 Yb\n0.288337 0.016552 0.641603 Yb\n0.641603 0.288337 0.016552 Yb\n0.016552 0.641603 0.288337 Yb\n0.141603 0.516552 0.788337 Yb\n0.788337 0.141603 0.516552 Yb\n0.516552 0.788337 0.141603 Yb\n0.711663 0.983448 0.358397 Yb\n0.358397 0.711663 0.983448 Yb\n0.983448 0.358397 0.711663 Yb\n0.858397 0.483448 0.211663 Yb\n0.211663 0.858397 0.483448 Yb\n0.483448 0.211663 0.858397 Yb\n0.439004 0.439004 0.439004 Yb\n0.939004 0.939004 0.939004 Yb\n0.560996 0.560996 0.560996 Yb\n0.060996 0.060996 0.060996 Yb\n0.279813 0.279813 0.279813 Yb\n0.779813 0.779813 0.779813 Yb\n0.720187 0.720187 0.720187 Yb\n0.220187 0.220187 0.220187 Yb\n0.931333 0.568667 0.250000 In\n0.250000 0.931333 0.568667 In\n0.568667 0.250000 0.931333 In\n0.750000 0.068667 0.431333 In\n0.431333 0.750000 0.068667 In\n0.068667 0.431333 0.750000 In\n0.339867 0.339867 0.339867 In\n0.839867 0.839867 0.839867 In\n0.660133 0.660133 0.660133 In\n0.160133 0.160133 0.160133 In\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 In\n",
"nsites": 44,
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"elements": [
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],
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"density": 8.040724614215412,
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"volume": 1428.078638209878,
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"formula_full": "Yb32 In12",
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"updated_at": "2021-11-28T01:36:22.146000Z",
"spacegroup": 167
},
{
"id": "mp-685153",
"created_at": "2022-09-04T14:44:07.432354Z",
"structure_string": "Fe64 O96\n1.0\n8.476290 -0.000618 -0.004936\n-0.000674 8.456378 0.000109\n-0.015136 0.000056 25.290786\nFe O\n64 96\ndirect\n0.988969 0.616553 0.207565 Fe\n0.000586 0.125169 0.374749 Fe\n0.002230 0.620684 0.540291 Fe\n0.009912 0.624469 0.872888 Fe\n0.001429 0.885792 0.121552 Fe\n0.008571 0.863568 0.458628 Fe\n0.003874 0.874171 0.791255 Fe\n0.123928 0.751591 0.331728 Fe\n0.128925 0.742185 0.667615 Fe\n0.119668 0.749450 0.999550 Fe\n0.125235 0.250948 0.168437 Fe\n0.130330 0.252427 0.501191 Fe\n0.123855 0.240525 0.834526 Fe\n0.243089 0.365120 0.041127 Fe\n0.250558 0.383686 0.376753 Fe\n0.238824 0.375971 0.711284 Fe\n0.251946 0.625241 0.124204 Fe\n0.251927 0.126190 0.292014 Fe\n0.241954 0.122590 0.626844 Fe\n0.248396 0.120089 0.960440 Fe\n0.256779 0.874583 0.211462 Fe\n0.251866 0.872128 0.541188 Fe\n0.255936 0.868203 0.875285 Fe\n0.376468 0.491421 0.249493 Fe\n0.364811 0.499260 0.582893 Fe\n0.379673 0.500778 0.920044 Fe\n0.387260 0.997392 0.082044 Fe\n0.372516 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