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{
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{
"id": "jvasp-100831",
"created_at": "2022-09-04T14:36:46.796522Z",
"updated_at": "2022-09-04T14:36:46.796546Z",
"structure_string": "Ho2 Ge2 Pd2\n1.0\n4.426078 0.009160 3.491025\n2.297967 3.782804 3.491025\n-0.012713 -0.007170 6.998212\nHo Ge Pd\n2 2 2\ndirect\n0.452273 0.452271 0.308839 Ho\n0.547730 0.547728 0.691158 Ho\n0.158189 0.158188 0.901075 Ge\n0.841813 0.841811 0.098923 Ge\n0.823785 0.823782 0.721424 Pd\n0.176217 0.176217 0.278574 Pd\n",
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"elements": [
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{
"id": "jvasp-10083",
"created_at": "2022-09-04T14:38:09.046361Z",
"updated_at": "2022-09-04T14:38:09.046370Z",
"structure_string": "Li4 Al4 Se8\n1.0\n6.573855 0.000000 0.000000\n0.000000 6.871569 0.000000\n0.000000 0.000000 8.242735\nLi Al Se\n4 4 8\ndirect\n0.002291 0.586778 0.877690 Li\n0.502292 0.413222 0.122309 Li\n0.502292 0.913222 0.377690 Li\n0.002291 0.086778 0.622309 Li\n0.999595 0.574798 0.374075 Al\n0.499595 0.425202 0.625924 Al\n0.499595 0.925202 0.874075 Al\n0.999595 0.074798 0.125925 Al\n0.115871 0.907987 0.365985 Se\n0.615872 0.092013 0.634015 Se\n0.615872 0.592013 0.865984 Se\n0.115871 0.407987 0.134015 Se\n0.632043 0.567233 0.381529 Se\n0.132043 0.432767 0.618470 Se\n0.132043 0.932767 0.881529 Se\n0.632043 0.067233 0.118470 Se\n",
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"volume": 372.34658073245373,
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"formula_full": "Li4 Al4 Se8",
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"formula_anonymous": "ABC2",
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"spacegroup": 33
},
{
"id": "jvasp-100829",
"created_at": "2022-09-04T14:36:35.535971Z",
"updated_at": "2022-09-04T14:36:35.536001Z",
"structure_string": "K5 Sb4\n1.0\n6.317481 -0.027912 2.301736\n3.970938 4.913552 2.301736\n-0.003529 -0.001676 11.321513\nK Sb\n5 4\ndirect\n0.096172 0.096172 0.110810 K\n0.898363 0.898361 0.893039 K\n0.750062 0.750061 0.336201 K\n0.244338 0.244337 0.667593 K\n0.996990 0.996989 0.502051 K\n0.451102 0.451101 0.328516 Sb\n0.543419 0.543418 0.675292 Sb\n0.388120 0.388120 0.111097 Sb\n0.606437 0.606436 0.892703 Sb\n",
"nsites": 9,
"nelements": 2,
"elements": [
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"Sb"
],
"chemical_system": "K-Sb",
"density": 3.2130635545895805,
"density_atomic": 0.02551467427206812,
"volume": 352.7381891703254,
"volume_molar": 23.602655851235642,
"formula_full": "K5 Sb4",
"formula_reduced": "K5Sb4",
"formula_anonymous": "A4B5",
"energy_above_hull": 0.4885893592592593,
"spacegroup": 12
},
{
"id": "jvasp-100828",
"created_at": "2022-09-04T14:36:34.994162Z",
"updated_at": "2022-09-04T14:36:34.994193Z",
"structure_string": "K1 Bi1 S2\n1.0\n3.974391 -0.010396 6.643833\n1.827604 3.529271 6.643833\n-0.017142 -0.010396 7.741835\nK Bi S\n1 1 2\ndirect\n0.500000 0.499999 0.500000 K\n0.000000 0.000000 0.000000 Bi\n0.261279 0.261278 0.261279 S\n0.738721 0.738719 0.738722 S\n",
"nsites": 4,
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"elements": [
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"Bi",
"S"
],
"chemical_system": "Bi-K-S",
"density": 4.743621486017336,
"density_atomic": 0.03659956472811786,
"volume": 109.29091724762982,
"volume_molar": 16.454132186368465,
"formula_full": "K1 Bi1 S2",
"formula_reduced": "KBiS2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.7081855749999999,
"spacegroup": 166
},
{
"id": "jvasp-100827",
"created_at": "2022-09-04T14:36:34.624041Z",
"updated_at": "2022-09-04T14:36:34.624062Z",
"structure_string": "La1 Hg3\n1.0\n3.839998 -0.000000 0.000000\n-1.919999 3.325536 0.000000\n-0.000000 0.000000 9.040968\nLa Hg\n1 3\ndirect\n0.000000 -0.000000 0.500000 La\n0.000000 0.000000 0.000000 Hg\n0.333334 0.666667 0.765310 Hg\n0.333334 0.666667 0.234690 Hg\n",
"nsites": 4,
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"elements": [
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"Hg"
],
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"density": 10.652939862717076,
"density_atomic": 0.03464594467170211,
"volume": 115.4536277738472,
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"formula_full": "La1 Hg3",
"formula_reduced": "LaHg3",
"formula_anonymous": "AB3",
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"spacegroup": 187
},
{
"id": "jvasp-100825",
"created_at": "2022-09-04T14:36:34.461706Z",
"updated_at": "2022-09-04T14:36:34.461722Z",
"structure_string": "Li1 Ti1 O2\n1.0\n2.961209 -0.000000 0.000000\n0.000000 2.961209 0.000000\n-0.000000 -0.000000 3.975324\nLi Ti O\n1 1 2\ndirect\n0.000000 0.000000 0.499999 Li\n0.500000 0.500000 -0.000000 Ti\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.499999 O\n",
"nsites": 4,
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"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 4.135158802365843,
"density_atomic": 0.11474911357822616,
"volume": 34.85865707601428,
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"formula_full": "Li1 Ti1 O2",
"formula_reduced": "LiTiO2",
"formula_anonymous": "ABC2",
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"spacegroup": 123
},
{
"id": "jvasp-100824",
"created_at": "2022-09-04T14:36:34.470233Z",
"updated_at": "2022-09-04T14:36:34.470251Z",
"structure_string": "Mg1 In1\n1.0\n3.242921 0.097786 1.093065\n1.353636 2.948519 1.093065\n0.083368 0.055251 5.096534\nMg In\n1 1\ndirect\n0.500001 0.500001 0.499998 Mg\n0.000000 0.000000 0.000000 In\n",
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"elements": [
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"In"
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"density": 4.844832736339487,
"density_atomic": 0.041943121851850604,
"volume": 47.68362276571353,
"volume_molar": 14.35787441209337,
"formula_full": "Mg1 In1",
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"formula_anonymous": "AB",
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"spacegroup": 166
},
{
"id": "jvasp-100823",
"created_at": "2022-09-04T14:36:34.044494Z",
"updated_at": "2022-09-04T14:36:34.044515Z",
"structure_string": "Mn2 Al1 Cu3\n1.0\n4.195448 -0.003444 2.438259\n1.401457 3.954455 2.438259\n-0.004879 -0.003444 4.852512\nMn Al Cu\n2 1 3\ndirect\n0.126619 0.126620 0.126619 Mn\n0.873380 0.873383 0.873379 Mn\n0.500000 0.500002 0.499999 Al\n0.500000 0.000001 0.499999 Cu\n-0.000000 0.500001 0.499999 Cu\n0.500000 0.500001 -0.000001 Cu\n",
"nsites": 6,
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"Mn",
"Al",
"Cu"
],
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"density": 6.74708827097569,
"density_atomic": 0.0744411437960833,
"volume": 80.60058851910989,
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"formula_full": "Mn2 Al1 Cu3",
"formula_reduced": "Mn2AlCu3",
"formula_anonymous": "AB2C3",
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"spacegroup": 166
},
{
"id": "jvasp-100822",
"created_at": "2022-09-04T14:36:40.742943Z",
"updated_at": "2022-09-04T14:36:40.742963Z",
"structure_string": "Mn3 Ga1\n1.0\n2.599086 0.000000 0.000000\n-1.299543 2.250874 0.000000\n0.000000 0.000000 8.030137\nMn Ga\n3 1\ndirect\n0.333334 0.666666 0.500000 Mn\n0.000000 0.000000 0.262390 Mn\n0.000000 0.000000 0.737610 Mn\n0.333334 0.666666 -0.000000 Ga\n",
"nsites": 4,
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"elements": [
"Mn",
"Ga"
],
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"density": 8.290217483929384,
"density_atomic": 0.08514618657124595,
"volume": 46.97802874181577,
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"formula_full": "Mn3 Ga1",
"formula_reduced": "Mn3Ga",
"formula_anonymous": "AB3",
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"spacegroup": 187
},
{
"id": "jvasp-100821",
"created_at": "2022-09-04T14:36:33.888095Z",
"updated_at": "2022-09-04T14:36:33.888105Z",
"structure_string": "Mn3 Ni4 Sb1\n1.0\n3.985707 -0.006322 6.143806\n1.813579 3.549201 6.143806\n-0.010348 -0.006322 7.323394\nMn Ni Sb\n3 4 1\ndirect\n0.243077 0.243077 0.243077 Mn\n0.756923 0.756924 0.756923 Mn\n0.500000 0.500000 0.500000 Mn\n0.875053 0.875054 0.875053 Ni\n0.378712 0.378712 0.378711 Ni\n0.124947 0.124947 0.124947 Ni\n0.621289 0.621289 0.621288 Ni\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 8,
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"Ni",
"Sb"
],
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"density": 8.324881596433773,
"density_atomic": 0.07692924385891162,
"volume": 103.99166297113248,
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"formula_full": "Mn3 Ni4 Sb1",
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"formula_anonymous": "AB3C4",
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{
"id": "jvasp-100820",
"created_at": "2022-09-04T14:36:39.133684Z",
"updated_at": "2022-09-04T14:36:39.133711Z",
"structure_string": "Mn1 Cd1 S2\n1.0\n3.897423 -0.000079 5.830533\n1.769214 3.472721 5.830533\n-0.000129 -0.000079 7.013204\nMn Cd S\n1 1 2\ndirect\n0.498838 0.498838 0.498839 Mn\n0.001502 0.001502 0.001502 Cd\n0.130170 0.130170 0.130171 S\n0.619487 0.619488 0.619489 S\n",
"nsites": 4,
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"Cd",
"S"
],
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"formula_full": "Mn1 Cd1 S2",
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"formula_anonymous": "ABC2",
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"spacegroup": 160
},
{
"id": "jvasp-10082",
"created_at": "2022-09-04T14:38:09.112094Z",
"updated_at": "2022-09-04T14:38:09.112113Z",
"structure_string": "Re2 Ag2 O8\n1.0\n5.388190 0.001026 -0.001404\n-0.001337 5.388657 -0.005582\n-2.691179 -2.689349 5.811321\nRe Ag O\n2 2 8\ndirect\n0.875004 0.124970 0.249990 Re\n0.124996 0.875032 0.750011 Re\n0.624988 0.374980 0.749997 Ag\n0.375012 0.625022 0.250004 Ag\n0.927788 0.272056 0.078546 O\n0.272068 0.650814 0.578525 O\n0.806481 0.927791 0.578574 O\n0.650756 0.806446 0.078518 O\n0.349244 0.193556 0.921483 O\n0.193519 0.072211 0.421427 O\n0.727932 0.349188 0.421475 O\n0.072211 0.727946 0.921455 O\n",
"nsites": 12,
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"formula_full": "Re2 Ag2 O8",
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"formula_anonymous": "ABC4",
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"spacegroup": 88
}
]
}