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{
"id": "mp-756183",
"created_at": "2022-09-04T14:43:15.519362Z",
"structure_string": "Cr1 Ga1 O4\n1.0\n4.535277 0.014215 0.150305\n-4.547265 2.951276 -0.145119\n-0.012842 -0.010716 4.543583\nCr Ga O\n1 1 4\ndirect\n0.504314 0.000233 0.498411 Cr\n0.503083 0.499351 0.998387 Ga\n0.209171 0.999323 0.793566 O\n0.194677 0.500294 0.686762 O\n0.799169 0.999355 0.203122 O\n0.814207 0.498980 0.308825 O\n",
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{
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"density": 5.439796464174427,
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{
"id": "mp-765741",
"created_at": "2022-09-04T14:43:15.498826Z",
"structure_string": "Li4 Mn2 V3 Sb3 O16\n1.0\n3.082517 5.350909 0.000000\n-3.082517 5.350909 0.000000\n0.000000 0.037083 10.028740\nLi Mn V Sb O\n4 2 3 3 16\ndirect\n0.663907 0.663907 0.126764 Li\n0.990950 0.990950 0.008991 Li\n0.993880 0.993880 0.494564 Li\n0.327743 0.327743 0.598331 Li\n0.675273 0.675273 0.482343 Mn\n0.343093 0.343093 0.019607 Mn\n0.832293 0.832293 0.783298 V\n0.170890 0.663723 0.285092 V\n0.663723 0.170890 0.285092 V\n0.336530 0.832432 0.783825 Sb\n0.832432 0.336530 0.783825 Sb\n0.169524 0.169524 0.284997 Sb\n0.309468 0.848698 0.397138 O\n0.513014 0.513014 0.671538 O\n0.661635 0.661635 0.896130 O\n0.004583 0.004583 0.678844 O\n0.006813 0.006813 0.185435 O\n0.848698 0.309468 0.397138 O\n0.512210 0.968474 0.676715 O\n0.968474 0.512210 0.676715 O\n0.153273 0.153273 0.895589 O\n0.847183 0.847183 0.390492 O\n0.031480 0.480992 0.169597 O\n0.480992 0.031480 0.169597 O\n0.326166 0.326166 0.397730 O\n0.157415 0.694679 0.889809 O\n0.483236 0.483236 0.173159 O\n0.694679 0.157415 0.889809 O\n",
"nsites": 28,
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"volume": 330.8334496812831,
"volume_molar": 7.115448578918086,
"formula_full": "Li4 Mn2 V3 Sb3 O16",
"formula_reduced": "Li4Mn2V3Sb3O16",
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"spacegroup": 8
},
{
"id": "mp-1113320",
"created_at": "2022-09-04T14:43:15.505278Z",
"structure_string": "Rb2 Ga1 Hg1 Cl6\n1.0\n0.000000 5.268612 5.268612\n5.268612 0.000000 5.268612\n5.268612 5.268612 0.000000\nRb Ga Hg Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.769059 0.230941 0.230941 Cl\n0.230941 0.230941 0.769059 Cl\n0.230941 0.769059 0.769059 Cl\n0.230941 0.769059 0.230941 Cl\n0.769059 0.230941 0.769059 Cl\n0.769059 0.769059 0.230941 Cl\n",
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"chemical_system": "Cl-Ga-Hg-Rb",
"density": 3.712667188528925,
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"volume": 292.49513420077324,
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"formula_full": "Rb2 Ga1 Hg1 Cl6",
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"formula_anonymous": "ABC2D6",
"energy": -32.78723176,
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{
"id": "mp-1042310",
"created_at": "2022-09-04T14:43:15.509079Z",
"structure_string": "Al2 Re2 W4 O16\n1.0\n5.602835 0.000000 0.000000\n0.000000 5.200976 0.000000\n0.000000 5.155867 9.284667\nAl Re W O\n2 2 4 16\ndirect\n0.338887 0.000000 0.250000 Al\n0.661113 0.000000 0.750000 Al\n0.635931 0.500000 0.250000 Re\n0.364069 0.500000 0.750000 Re\n0.843178 0.759431 0.497581 W\n0.843178 0.240569 0.002419 W\n0.156822 0.240569 0.502419 W\n0.156822 0.759431 0.997581 W\n0.604553 0.942094 0.142068 O\n0.604553 0.057906 0.357932 O\n0.395447 0.057906 0.857932 O\n0.395447 0.942094 0.642068 O\n0.131673 0.480257 0.616201 O\n0.131673 0.519743 0.883799 O\n0.868327 0.519743 0.383799 O\n0.868327 0.480257 0.116201 O\n0.376543 0.430794 0.142420 O\n0.376543 0.569206 0.357580 O\n0.623457 0.569206 0.857580 O\n0.623457 0.430794 0.642420 O\n0.119994 0.971905 0.122015 O\n0.880006 0.028095 0.877985 O\n0.119994 0.028095 0.377985 O\n0.880006 0.971905 0.622015 O\n",
"nsites": 24,
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"elements": [
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"W",
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],
"chemical_system": "Al-O-Re-W",
"density": 8.701273891482892,
"density_atomic": 0.08870584288160349,
"volume": 270.5571495671714,
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"formula_full": "Al2 Re2 W4 O16",
"formula_reduced": "AlRe(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -212.95693332,
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},
{
"id": "mp-569302",
"created_at": "2022-09-04T14:43:15.527176Z",
"structure_string": "Gd1 Si2 Ru2\n1.0\n-2.098088 2.098088 4.822944\n2.098088 -2.098088 4.822944\n2.098088 2.098088 -4.822944\nGd Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.367312 0.367312 0.000000 Si\n0.632688 0.632688 0.000000 Si\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
"nsites": 5,
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"volume": 84.92188200780396,
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"formula_full": "Gd1 Si2 Ru2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
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{
"id": "mp-7221",
"created_at": "2022-09-04T14:43:15.553372Z",
"structure_string": "Nb5 As4 Pd4\n1.0\n-5.308804 5.308804 1.908877\n5.308804 -5.308804 1.908877\n5.308804 5.308804 -1.908877\nNb As Pd\n5 4 4\ndirect\n0.687950 0.618276 0.306226 Nb\n0.312050 0.381724 0.693774 Nb\n0.000000 0.000000 0.000000 Nb\n0.618276 0.312050 0.930326 Nb\n0.381724 0.687950 0.069674 Nb\n0.756067 0.065936 0.822003 As\n0.243933 0.934064 0.177997 As\n0.934064 0.756067 0.690131 As\n0.065936 0.243933 0.309869 As\n0.888579 0.403808 0.292387 Pd\n0.596192 0.888579 0.484771 Pd\n0.111421 0.596192 0.707613 Pd\n0.403808 0.111421 0.515229 Pd\n",
"nsites": 13,
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],
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"density": 9.18179562841889,
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"formula_full": "Nb5 As4 Pd4",
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{
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"structure_string": "Hg1\n1.0\n-1.965509 1.965509 1.965509\n1.965509 -1.965509 1.965509\n1.965509 1.965509 -1.965509\nHg\n1\ndirect\n0.000000 0.000000 0.000000 Hg\n",
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"updated_at": "2021-11-28T01:36:02.046000Z",
"spacegroup": 229
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{
"id": "mp-1184121",
"created_at": "2022-09-04T14:43:19.209573Z",
"structure_string": "Cu1 Ru3\n1.0\n-1.859349 1.859349 3.925476\n1.859349 -1.859349 3.925476\n1.859349 1.859349 -3.925476\nCu Ru\n1 3\ndirect\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n",
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{
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"structure_string": "Tm1 In5 Co1\n1.0\n4.559628 0.000000 0.000000\n0.000000 4.559628 0.000000\n0.000000 0.000000 7.509943\nTm In Co\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.694225 In\n0.000000 0.500000 0.305775 In\n0.500000 0.000000 0.305775 In\n0.000000 0.500000 0.694225 In\n0.000000 0.000000 0.500000 Co\n",
"nsites": 7,
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"elements": [
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"energy": -26.75435876,
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{
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"structure_string": "Mn1 Nb1 Ru2\n1.0\n0.000000 3.109834 3.109834\n3.109834 0.000000 3.109834\n3.109834 3.109834 0.000000\nMn Nb Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Nb\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
"id": "mp-1077023",
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"structure_string": "Ti2 Cu4\n1.0\n2.256138 -3.993097 0.000000\n2.256138 3.993097 0.000000\n0.000000 0.000000 4.464144\nTi Cu\n2 4\ndirect\n0.773849 0.773849 0.250000 Ti\n0.226151 0.226151 0.750000 Ti\n0.113115 0.457358 0.250000 Cu\n0.542642 0.886885 0.750000 Cu\n0.886885 0.542642 0.750000 Cu\n0.457358 0.113115 0.250000 Cu\n",
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]
}