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{
"id": "mp-1097521",
"created_at": "2022-09-04T14:45:22.026942Z",
"structure_string": "Ca2 Tl1 Ga1\n1.0\n-6.054758 7.338699 10.157767\n6.054758 -7.338699 10.157767\n6.054758 7.338699 -10.157767\nCa Tl Ga\n2 1 1\ndirect\n0.000000 0.241451 0.241451 Ca\n0.000000 0.758549 0.758549 Ca\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n",
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"volume": 1805.4027640376207,
"volume_molar": 271.80973933819047,
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{
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"updated_at": "2021-11-28T01:34:40.439000Z",
"spacegroup": 71
},
{
"id": "mp-1206111",
"created_at": "2022-09-04T14:39:48.804269Z",
"structure_string": "Y2 Ag1 Sb3\n1.0\n9.096539 0.000000 0.000000\n0.000000 9.096539 0.000000\n0.000000 0.000000 40.021914\nY Ag Sb\n2 1 3\ndirect\n0.500000 0.500000 0.243010 Y\n0.500000 0.500000 0.756990 Y\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 0.691011 Sb\n0.500000 0.500000 0.308989 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ag-Sb-Y",
"density": 0.32640222282833226,
"density_atomic": 0.0018117614903115093,
"volume": 3311.694189376095,
"volume_molar": 332.3914760416157,
"formula_full": "Y2 Ag1 Sb3",
"formula_reduced": "Y2AgSb3",
"formula_anonymous": "AB2C3",
"energy": -15.046437790000002,
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"energy_uncorrected": -14.470437790000002,
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"updated_at": "2021-11-28T01:34:32.684000Z",
"spacegroup": 123
},
{
"id": "mp-1206620",
"created_at": "2022-09-04T14:41:08.464715Z",
"structure_string": "Pr2 Cd1 Sb3\n1.0\n9.819627 0.000000 0.000000\n0.000000 9.819627 0.000000\n0.000000 0.000000 39.956455\nPr Cd Sb\n2 1 3\ndirect\n0.500000 0.500000 0.241415 Pr\n0.500000 0.500000 0.758585 Pr\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.690191 Sb\n0.500000 0.500000 0.309809 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 6,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cd-Pr-Sb",
"density": 0.32734336716641094,
"density_atomic": 0.0015573072939169016,
"volume": 3852.804146899579,
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"formula_full": "Pr2 Cd1 Sb3",
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"updated_at": "2021-11-28T01:35:08.106000Z",
"spacegroup": 123
},
{
"id": "mp-1093793",
"created_at": "2022-09-04T14:42:27.870236Z",
"structure_string": "Ti2 Be1 Tc1\n1.0\n-4.753049 6.075419 8.893136\n4.753049 -6.075419 8.893136\n4.753049 6.075419 -8.893136\nTi Be Tc\n2 1 1\ndirect\n0.000000 0.277440 0.277440 Ti\n0.000000 0.722560 0.722560 Ti\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
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"elements": [
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"Be",
"Tc"
],
"chemical_system": "Be-Tc-Ti",
"density": 0.32774670200123024,
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"volume": 1027.219965172159,
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"formula_full": "Ti2 Be1 Tc1",
"formula_reduced": "Ti2BeTc",
"formula_anonymous": "ABC2",
"energy": -17.09748212,
"energy_per_atom": -4.27437053,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:54.606000Z",
"spacegroup": 71
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{
"id": "mp-723897",
"created_at": "2022-09-04T14:48:30.712339Z",
"structure_string": "P4\n1.0\n9.200000 0.000000 0.000000\n0.000000 9.200000 0.000000\n0.000000 0.000000 7.400000\nP\n4\ndirect\n0.500000 0.500000 0.000000 P\n0.000000 0.000000 0.000000 P\n0.000000 0.500000 0.625000 P\n0.500000 0.000000 0.375000 P\n",
"nsites": 4,
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"elements": [
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"chemical_system": "P",
"density": 0.3284699703709865,
"density_atomic": 0.006386348541357994,
"volume": 626.3359999999999,
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"formula_full": "P4",
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"formula_anonymous": "A",
"energy": -7.57720448,
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"energy_above_hull": null,
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"band_gap": 2.1942,
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"is_magnetic": true,
"total_magnetization": 11.9999654,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:50.799000Z",
"spacegroup": 129
},
{
"id": "mp-1096626",
"created_at": "2022-09-04T14:47:24.568616Z",
"structure_string": "Ba2 Na1 Sn1\n1.0\n-7.030813 7.278277 10.271138\n7.030813 -7.278277 10.271138\n7.030813 7.278277 -10.271138\nBa Na Sn\n2 1 1\ndirect\n0.000000 0.272688 0.272688 Ba\n0.000000 0.727312 0.727312 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Sn\n",
"nsites": 4,
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"elements": [
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"Na",
"Sn"
],
"chemical_system": "Ba-Na-Sn",
"density": 0.32885080955100965,
"density_atomic": 0.0019025991942046687,
"volume": 2102.3870987562855,
"volume_molar": 316.5217760179593,
"formula_full": "Ba2 Na1 Sn1",
"formula_reduced": "Ba2NaSn",
"formula_anonymous": "ABC2",
"energy": -5.15493015,
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"energy_above_hull": null,
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"energy_uncorrected": -5.15493015,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.281000Z",
"spacegroup": 71
},
{
"id": "mp-1097393",
"created_at": "2022-09-04T14:44:15.831169Z",
"structure_string": "Mg2 Cd1 Rh1\n1.0\n-5.614682 6.388539 9.283333\n5.614682 -6.388539 9.283333\n5.614682 6.388539 -9.283333\nMg Cd Rh\n2 1 1\ndirect\n0.000000 0.223293 0.223293 Mg\n0.000000 0.776707 0.776707 Mg\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"elements": [
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"Cd",
"Rh"
],
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"density": 0.3290345181343499,
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"volume": 1331.9583198929192,
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"formula_full": "Mg2 Cd1 Rh1",
"formula_reduced": "Mg2CdRh",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:36.580000Z",
"spacegroup": 71
},
{
"id": "mp-1097585",
"created_at": "2022-09-04T14:46:28.035948Z",
"structure_string": "Na1 Li2 Tl1\n1.0\n-5.951445 6.120577 8.354639\n5.951445 -6.120577 8.354639\n5.951445 6.120577 -8.354639\nNa Li Tl\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.740156 0.000000 0.740156 Li\n0.259844 0.000000 0.259844 Li\n0.500000 0.000000 0.500000 Tl\n",
"nsites": 4,
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"elements": [
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"Li",
"Tl"
],
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"density": 0.32909635663428255,
"density_atomic": 0.0032859240468676785,
"volume": 1217.313590620884,
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"formula_full": "Na1 Li2 Tl1",
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"updated_at": "2021-11-28T01:37:34.514000Z",
"spacegroup": 71
},
{
"id": "mp-1093659",
"created_at": "2022-09-04T14:39:13.755492Z",
"structure_string": "Ca2 Al1 Tl1\n1.0\n-6.144115 6.691737 9.544502\n6.144115 -6.691737 9.544502\n6.144115 6.691737 -9.544502\nCa Al Tl\n2 1 1\ndirect\n0.000000 0.242329 0.242329 Ca\n0.000000 0.757671 0.757671 Ca\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Tl\n",
"nsites": 4,
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"density": 0.32955259547917376,
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"volume": 1569.6812273717437,
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"updated_at": "2021-11-28T01:34:33.585000Z",
"spacegroup": 71
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{
"id": "mp-1096532",
"created_at": "2022-09-04T14:47:08.552802Z",
"structure_string": "Li1 Y2 In1\n1.0\n-6.381169 6.438649 9.157633\n6.381169 -6.438649 9.157633\n6.381169 6.438649 -9.157633\nLi Y In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.734662 0.000000 0.734662 Y\n0.265338 0.000000 0.265338 Y\n0.500000 0.000000 0.500000 In\n",
"nsites": 4,
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"updated_at": "2021-11-28T01:37:55.099000Z",
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{
"id": "mp-1207358",
"created_at": "2022-09-04T14:44:53.689689Z",
"structure_string": "Tm2 Cu1 Sb3\n1.0\n9.789968 0.000000 0.000000\n0.000000 9.789968 0.000000\n0.000000 0.000000 40.154362\nTm Cu Sb\n2 1 3\ndirect\n0.500000 0.500000 0.243464 Tm\n0.500000 0.500000 0.756536 Tm\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.691465 Sb\n0.500000 0.500000 0.308535 Sb\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 6,
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"volume": 3848.5335278882635,
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"formula_full": "Tm2 Cu1 Sb3",
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"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:36:45.817000Z",
"spacegroup": 123
}
]
}