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{
"id": "mp-1104036",
"created_at": "2022-09-04T14:44:29.378862Z",
"structure_string": "Gd6 Se4 N2 O2\n1.0\n1.983882 7.840806 0.000000\n-1.983882 7.840806 0.000000\n0.000000 1.252281 9.752963\nGd Se N O\n6 4 2 2\ndirect\n0.390980 0.390980 0.945873 Gd\n0.609020 0.609020 0.054127 Gd\n0.043940 0.043940 0.738191 Gd\n0.956060 0.956060 0.261809 Gd\n0.197327 0.197327 0.325326 Gd\n0.802673 0.802673 0.674674 Gd\n0.211825 0.211825 0.849473 Se\n0.788175 0.788175 0.150527 Se\n0.371250 0.371250 0.474150 Se\n0.628750 0.628750 0.525850 Se\n0.098033 0.098033 0.187981 N\n0.901967 0.901967 0.812019 N\n0.535005 0.535005 0.859989 O\n0.464995 0.464995 0.140011 O\n",
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"formula_full": "Gd6 Se4 N2 O2",
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"formula_anonymous": "ABC2D3",
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"updated_at": "2021-11-28T01:36:35.180000Z",
"spacegroup": 12
},
{
"id": "mp-1103189",
"created_at": "2022-09-04T14:44:53.636780Z",
"structure_string": "La4 Te4 Cl4\n1.0\n4.533337 0.000000 0.000000\n0.000000 8.005744 0.000000\n0.000000 0.000000 9.454725\nLa Te Cl\n4 4 4\ndirect\n0.250000 0.238395 0.631576 La\n0.250000 0.738395 0.868424 La\n0.750000 0.761605 0.368424 La\n0.750000 0.261605 0.131576 La\n0.250000 0.461705 0.331819 Te\n0.250000 0.961705 0.168181 Te\n0.750000 0.538295 0.668181 Te\n0.750000 0.038295 0.831819 Te\n0.250000 0.865017 0.560362 Cl\n0.250000 0.365017 0.939638 Cl\n0.750000 0.134983 0.439638 Cl\n0.750000 0.634983 0.060362 Cl\n",
"nsites": 12,
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"elements": [
"La",
"Te",
"Cl"
],
"chemical_system": "Cl-La-Te",
"density": 5.845042859440629,
"density_atomic": 0.03497136959921868,
"volume": 343.1378335342091,
"volume_molar": 17.2202027802038,
"formula_full": "La4 Te4 Cl4",
"formula_reduced": "LaTeCl",
"formula_anonymous": "ABC",
"energy": -67.47497017,
"energy_per_atom": -5.622914180833334,
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"band_gap": 0.8821000000000003,
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"total_magnetization": 1.81e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.488000Z",
"spacegroup": 62
},
{
"id": "mp-1102855",
"created_at": "2022-09-04T14:44:29.383998Z",
"structure_string": "Sc4 Ge4 Ir4\n1.0\n4.148696 0.000000 0.000000\n0.000000 6.510354 0.000000\n0.000000 0.000000 7.523816\nSc Ge Ir\n4 4 4\ndirect\n0.250000 0.014007 0.312692 Sc\n0.250000 0.514007 0.187308 Sc\n0.750000 0.985993 0.687308 Sc\n0.750000 0.485993 0.812692 Sc\n0.250000 0.284341 0.623124 Ge\n0.250000 0.784341 0.876876 Ge\n0.750000 0.715659 0.376876 Ge\n0.750000 0.215659 0.123124 Ge\n0.250000 0.163852 0.942450 Ir\n0.250000 0.663852 0.557550 Ir\n0.750000 0.836148 0.057550 Ir\n0.750000 0.336148 0.442450 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sc",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Sc",
"density": 10.126379986018065,
"density_atomic": 0.05905094654620644,
"volume": 203.21435475399514,
"volume_molar": 10.198212073176114,
"formula_full": "Sc4 Ge4 Ir4",
"formula_reduced": "ScGeIr",
"formula_anonymous": "ABC",
"energy": -90.6388313,
"energy_per_atom": -7.553235941666667,
"energy_above_hull": null,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.545000Z",
"spacegroup": 62
},
{
"id": "mp-30607",
"created_at": "2022-09-04T14:44:29.386344Z",
"structure_string": "Er4 Mg8\n1.0\n3.010301 -5.213995 0.000000\n3.010301 5.213995 0.000000\n0.000000 0.000000 9.767556\nEr Mg\n4 8\ndirect\n0.333333 0.666667 0.436360 Er\n0.666667 0.333333 0.936360 Er\n0.666667 0.333333 0.563640 Er\n0.333333 0.666667 0.063640 Er\n0.170913 0.341826 0.750000 Mg\n0.829087 0.170913 0.250000 Mg\n0.341826 0.170913 0.250000 Mg\n0.658174 0.829087 0.750000 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.829087 0.658174 0.250000 Mg\n0.170913 0.829087 0.750000 Mg\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Er",
"Mg"
],
"chemical_system": "Er-Mg",
"density": 4.67630608316743,
"density_atomic": 0.039136754438215536,
"volume": 306.6171472891084,
"volume_molar": 15.387430170038861,
"formula_full": "Er4 Mg8",
"formula_reduced": "ErMg2",
"formula_anonymous": "AB2",
"energy": -31.70974769,
"energy_per_atom": -2.6424789741666665,
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"energy_uncorrected": -31.70974769,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:39.216000Z",
"spacegroup": 194
},
{
"id": "mp-669455",
"created_at": "2022-09-04T14:44:56.067432Z",
"structure_string": "Ga4 Hg11 As4 Br16\n1.0\n3.926782 6.889505 0.000000\n-3.926782 6.889505 0.000000\n0.000000 3.503484 23.059038\nGa Hg As Br\n4 11 4 16\ndirect\n0.638708 0.638708 0.109598 Ga\n0.361292 0.361292 0.890402 Ga\n0.759197 0.759197 0.614012 Ga\n0.240803 0.240803 0.385988 Ga\n0.031648 0.031648 0.883606 Hg\n0.766476 0.766476 0.283013 Hg\n0.470815 0.470815 0.557335 Hg\n0.732998 0.235006 0.720778 Hg\n0.267002 0.764994 0.279222 Hg\n0.764994 0.267002 0.279222 Hg\n0.235006 0.732998 0.720778 Hg\n0.529185 0.529185 0.442665 Hg\n0.968352 0.968352 0.116394 Hg\n0.000000 0.000000 0.000000 Hg\n0.233524 0.233524 0.716987 Hg\n0.942862 0.942862 0.231397 As\n0.057138 0.057138 0.768603 As\n0.586412 0.586412 0.330064 As\n0.413588 0.413588 0.669936 As\n0.533536 0.049245 0.850832 Br\n0.071395 0.071395 0.420715 Br\n0.531091 0.531091 0.851060 Br\n0.434126 0.930018 0.584936 Br\n0.737534 0.737534 0.716675 Br\n0.337039 0.337039 0.990917 Br\n0.466464 0.950755 0.149168 Br\n0.950755 0.466464 0.149168 Br\n0.468909 0.468909 0.148940 Br\n0.565874 0.069982 0.415064 Br\n0.662961 0.662961 0.009083 Br\n0.930018 0.434126 0.584936 Br\n0.262466 0.262466 0.283325 Br\n0.069982 0.565874 0.415064 Br\n0.928605 0.928605 0.579285 Br\n0.049245 0.533536 0.850832 Br\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Ga",
"Hg",
"As",
"Br"
],
"chemical_system": "As-Br-Ga-Hg",
"density": 5.408250915415627,
"density_atomic": 0.02805253109646781,
"volume": 1247.6592532645643,
"volume_molar": 21.467370410501992,
"formula_full": "Ga4 Hg11 As4 Br16",
"formula_reduced": "Ga4Hg11(AsBr4)4",
"formula_anonymous": "A4B4C11D16",
"energy": -87.76678427,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:44.775000Z",
"spacegroup": 12
},
{
"id": "mp-1204724",
"created_at": "2022-09-04T14:44:29.391001Z",
"structure_string": "Th2 H16 C8 O24\n1.0\n0.000000 -8.098541 0.000000\n6.176617 -4.049270 -3.276362\n6.185375 -4.049270 7.608949\nTh H C O\n2 16 8 24\ndirect\n0.230534 0.250000 0.750000 Th\n0.769466 0.750000 0.250000 Th\n0.400518 0.557966 0.618486 H\n0.576970 0.942034 0.881514 H\n0.599482 0.442034 0.381514 H\n0.423030 0.057966 0.118486 H\n0.459468 0.471142 0.761744 H\n0.692354 0.028858 0.738256 H\n0.540532 0.528858 0.238256 H\n0.307646 0.971142 0.261744 H\n0.005812 0.830071 0.656649 H\n0.492532 0.669929 0.843351 H\n0.994188 0.169929 0.343351 H\n0.507468 0.330071 0.156649 H\n0.986773 0.047033 0.624569 H\n0.658376 0.452967 0.875431 H\n0.013227 0.952967 0.375431 H\n0.341624 0.547033 0.124569 H\n0.538395 0.078591 0.457141 C\n0.074128 0.421409 0.042859 C\n0.461605 0.921409 0.542859 C\n0.925872 0.578591 0.957141 C\n0.028297 0.582732 0.489008 C\n0.100037 0.917268 0.010992 C\n0.971703 0.417268 0.510992 C\n0.899963 0.082732 0.989008 C\n0.130346 0.559141 0.563851 O\n0.253338 0.940859 0.936149 O\n0.869654 0.440859 0.436149 O\n0.746662 0.059141 0.063851 O\n0.396271 0.456927 0.702035 O\n0.555234 0.043073 0.797965 O\n0.603729 0.543073 0.297965 O\n0.444766 0.956927 0.202035 O\n0.482017 0.218849 0.514695 O\n0.215560 0.281151 0.985305 O\n0.517983 0.781151 0.485305 O\n0.784440 0.718849 0.014695 O\n0.035162 0.268468 0.602935 O\n0.906565 0.231532 0.897065 O\n0.964838 0.731532 0.397065 O\n0.093435 0.768468 0.102935 O\n0.349718 0.944198 0.662889 O\n0.956805 0.555802 0.837111 O\n0.650282 0.055802 0.337111 O\n0.043195 0.444198 0.162889 O\n0.915726 0.964022 0.667767 O\n0.547515 0.535978 0.832233 O\n0.084274 0.035978 0.332233 O\n0.452485 0.464022 0.167767 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-H-O-Th",
"density": 2.9272567902069584,
"density_atomic": 0.09178810333634273,
"volume": 544.7329030951108,
"volume_molar": 6.560916438084393,
"formula_full": "Th2 H16 C8 O24",
"formula_reduced": "ThH8(CO3)4",
"formula_anonymous": "AB4C8D12",
"energy": -348.38335675,
"energy_per_atom": -6.967667135,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:40.627000Z",
"spacegroup": 15
},
{
"id": "mp-8482",
"created_at": "2022-09-04T14:44:49.906554Z",
"structure_string": "Li3 Yb3 Ge3\n1.0\n3.519251 -6.095522 0.000000\n3.519251 6.095522 0.000000\n0.000000 0.000000 4.535969\nLi Yb Ge\n3 3 3\ndirect\n0.773952 0.773952 0.500000 Li\n0.226048 0.000000 0.500000 Li\n0.000000 0.226048 0.500000 Li\n0.000000 0.568178 0.000000 Yb\n0.431822 0.431822 0.000000 Yb\n0.568178 0.000000 0.000000 Yb\n0.333333 0.666667 0.500000 Ge\n0.666667 0.333333 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 9,
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"density_atomic": 0.046246757687994286,
"volume": 194.60823741891014,
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"formula_full": "Li3 Yb3 Ge3",
"formula_reduced": "LiYbGe",
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"updated_at": "2021-11-28T01:36:44.472000Z",
"spacegroup": 189
},
{
"id": "mp-543051",
"created_at": "2022-09-04T14:44:49.910169Z",
"structure_string": "Lu20 Sb12\n1.0\n7.945541 0.000000 0.000000\n0.000000 9.163779 0.000000\n0.000000 0.000000 11.593785\nLu Sb\n20 12\ndirect\n0.194380 0.561899 0.439338 Lu\n0.694380 0.938101 0.060662 Lu\n0.805620 0.061899 0.560662 Lu\n0.305620 0.438101 0.939338 Lu\n0.805620 0.438101 0.560662 Lu\n0.305620 0.061899 0.939338 Lu\n0.194380 0.938101 0.439338 Lu\n0.694380 0.561899 0.060662 Lu\n0.027161 0.750000 0.990321 Lu\n0.527161 0.750000 0.509679 Lu\n0.972839 0.250000 0.009679 Lu\n0.472839 0.250000 0.490321 Lu\n0.186399 0.750000 0.719026 Lu\n0.686399 0.750000 0.780974 Lu\n0.813601 0.250000 0.280974 Lu\n0.313601 0.250000 0.219026 Lu\n0.855265 0.750000 0.284953 Lu\n0.355265 0.750000 0.215047 Lu\n0.144735 0.250000 0.715047 Lu\n0.644735 0.250000 0.784953 Lu\n0.933760 0.496956 0.826403 Sb\n0.433760 0.003044 0.673597 Sb\n0.066240 0.996956 0.173597 Sb\n0.566240 0.503044 0.326403 Sb\n0.066240 0.503044 0.173597 Sb\n0.566240 0.996956 0.326403 Sb\n0.933760 0.003044 0.826403 Sb\n0.433760 0.496956 0.673597 Sb\n0.910274 0.750000 0.541133 Sb\n0.410274 0.750000 0.958867 Sb\n0.089726 0.250000 0.458867 Sb\n0.589726 0.250000 0.041133 Sb\n",
"nsites": 32,
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"elements": [
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],
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"density": 9.757705965177584,
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"volume": 844.1571869148577,
"volume_molar": 15.88635438489657,
"formula_full": "Lu20 Sb12",
"formula_reduced": "Lu5Sb3",
"formula_anonymous": "A3B5",
"energy": -168.49316557,
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"updated_at": "2021-11-28T01:36:41.043000Z",
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{
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"elements": [
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{
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"elements": [
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{
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"structure_string": "Sn1 Te1\n1.0\n0.000000 3.611146 3.611146\n3.611146 0.000000 3.611146\n3.611146 3.611146 0.000000\nSn Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Sn\n0.750000 0.750000 0.750000 Te\n",
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{
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}