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{
"id": "mp-605790",
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"structure_string": "Ba1\n1.0\n2.142620 -3.711126 0.000000\n2.142620 3.711126 0.000000\n0.000000 0.000000 3.975379\nBa\n1\ndirect\n0.000000 0.000000 0.000000 Ba\n",
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{
"id": "mp-1096533",
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"structure_string": "Mg2 Tl1 Hg1\n1.0\n-6.209700 6.420731 8.777173\n6.209700 -6.420731 8.777173\n6.209700 6.420731 -8.777173\nMg Tl Hg\n2 1 1\ndirect\n0.755237 0.000000 0.755237 Mg\n0.244763 0.000000 0.244763 Mg\n0.500000 0.000000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
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"spacegroup": 71
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{
"id": "mp-1097282",
"created_at": "2022-09-04T14:39:40.260156Z",
"structure_string": "Li1 Cd1 Hg2\n1.0\n-5.757913 5.836900 8.247286\n5.757913 -5.836900 8.247286\n5.757913 5.836900 -8.247286\nLi Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Cd\n0.000000 0.237947 0.237947 Hg\n0.000000 0.762053 0.762053 Hg\n",
"nsites": 4,
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"elements": [
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"density": 0.779611312960708,
"density_atomic": 0.0036077928475945864,
"volume": 1108.7111064779976,
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"formula_full": "Li1 Cd1 Hg2",
"formula_reduced": "LiCdHg2",
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"energy_uncorrected": -1.7696006,
"band_gap": 0.0521,
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"updated_at": "2021-11-28T01:34:40.454000Z",
"spacegroup": 71
},
{
"id": "mp-1097441",
"created_at": "2022-09-04T14:44:00.143731Z",
"structure_string": "Mg1 In1 Hg2\n1.0\n-6.008806 6.324508 8.499362\n6.008806 -6.324508 8.499362\n6.008806 6.324508 -8.499362\nMg In Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 In\n0.245169 0.000000 0.245169 Hg\n0.754831 0.000000 0.754831 Hg\n",
"nsites": 4,
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"elements": [
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"In",
"Hg"
],
"chemical_system": "Hg-In-Mg",
"density": 0.6944248110651797,
"density_atomic": 0.00309598426136157,
"volume": 1291.9962319966241,
"volume_molar": 194.51457926183215,
"formula_full": "Mg1 In1 Hg2",
"formula_reduced": "MgInHg2",
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.025000Z",
"spacegroup": 71
},
{
"id": "mp-1097453",
"created_at": "2022-09-04T14:41:54.930994Z",
"structure_string": "Ba2 Na1 Cd1\n1.0\n-7.264480 7.392651 10.307039\n7.264480 -7.392651 10.307039\n7.264480 7.392651 -10.307039\nBa Na Cd\n2 1 1\ndirect\n0.735877 0.000000 0.735877 Ba\n0.264123 0.000000 0.264123 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ba-Cd-Na",
"density": 0.3075334198802796,
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"volume": 2214.10721507979,
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"formula_full": "Ba2 Na1 Cd1",
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"updated_at": "2021-11-28T01:35:38.740000Z",
"spacegroup": 71
},
{
"id": "mp-1093971",
"created_at": "2022-09-04T14:46:24.868291Z",
"structure_string": "Sr2 Li1 Hg1\n1.0\n-6.599712 7.196462 9.331368\n6.599712 -7.196462 9.331368\n6.599712 7.196462 -9.331368\nSr Li Hg\n2 1 1\ndirect\n0.251407 0.000000 0.251407 Sr\n0.748593 0.000000 0.748593 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Li",
"Hg"
],
"chemical_system": "Hg-Li-Sr",
"density": 0.3585409751414802,
"density_atomic": 0.002256371795434683,
"volume": 1772.757489742249,
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"formula_full": "Sr2 Li1 Hg1",
"formula_reduced": "Sr2LiHg",
"formula_anonymous": "ABC2",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.663000Z",
"spacegroup": 71
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{
"id": "mp-94",
"created_at": "2022-09-04T14:44:22.695964Z",
"structure_string": "Cd2\n1.0\n1.503923 -2.604871 0.000000\n1.503923 2.604871 0.000000\n0.000000 0.000000 5.941963\nCd\n2\ndirect\n0.333333 0.666667 0.250000 Cd\n0.666667 0.333333 0.750000 Cd\n",
"nsites": 2,
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"elements": [
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"density": 8.018924852597033,
"density_atomic": 0.04295940274785382,
"volume": 46.55558206287951,
"volume_molar": 14.01821341731958,
"formula_full": "Cd2",
"formula_reduced": "Cd",
"formula_anonymous": "A",
"energy": -1.8185637,
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"updated_at": "2021-11-28T01:36:36.181000Z",
"spacegroup": 194
},
{
"id": "mp-1225895",
"created_at": "2022-09-04T14:40:29.200662Z",
"structure_string": "Cs1 Rb1\n1.0\n3.006029 -4.211392 0.000000\n3.006029 4.211392 0.000000\n0.000000 0.000000 8.097688\nCs Rb\n1 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Rb\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cs",
"Rb"
],
"chemical_system": "Cs-Rb",
"density": 1.768636851581567,
"density_atomic": 0.009754839463677167,
"volume": 205.02643917894713,
"volume_molar": 61.734903812859926,
"formula_full": "Cs1 Rb1",
"formula_reduced": "CsRb",
"formula_anonymous": "AB",
"energy": -1.8195507,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:59.125000Z",
"spacegroup": 65
},
{
"id": "mp-639736",
"created_at": "2022-09-04T14:40:25.240816Z",
"structure_string": "Rb2\n1.0\n-2.378988 2.378988 8.488669\n2.378988 -2.378988 8.488669\n2.378988 2.378988 -8.488669\nRb\n2\ndirect\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n",
"nsites": 2,
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"elements": [
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"density_atomic": 0.010407487600844737,
"volume": 192.16933776002458,
"volume_molar": 57.86354008734256,
"formula_full": "Rb2",
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"energy": -1.82067884,
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"updated_at": "2021-11-28T01:34:54.355000Z",
"spacegroup": 141
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{
"id": "mp-1096409",
"created_at": "2022-09-04T14:40:20.308853Z",
"structure_string": "Li1 Zn1 Hg2\n1.0\n-5.536487 5.569827 7.820869\n5.536487 -5.569827 7.820869\n5.536487 5.569827 -7.820869\nLi Zn Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Zn\n0.245556 0.000000 0.245556 Hg\n0.754444 0.000000 0.754444 Hg\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Hg-Li-Zn",
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"volume": 964.6971454151162,
"volume_molar": 145.23855001150045,
"formula_full": "Li1 Zn1 Hg2",
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"energy": -1.82560462,
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"updated_at": "2021-11-28T01:34:45.698000Z",
"spacegroup": 71
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{
"id": "mp-1096239",
"created_at": "2022-09-04T14:39:11.582714Z",
"structure_string": "Ca1 Tl1 Hg2\n1.0\n-6.295745 6.632062 8.891611\n6.295745 -6.632062 8.891611\n6.295745 6.632062 -8.891611\nCa Tl Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Tl\n0.746709 0.000000 0.746709 Hg\n0.253291 0.000000 0.253291 Hg\n",
"nsites": 4,
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"density": 0.721945224803408,
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"volume": 1485.033164326776,
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"formula_full": "Ca1 Tl1 Hg2",
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"formula_anonymous": "ABC2",
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"spacegroup": 71
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{
"id": "mp-1096612",
"created_at": "2022-09-04T14:48:16.236432Z",
"structure_string": "Mg2 Tl1 Cd1\n1.0\n-6.240350 6.504374 8.823433\n6.240350 -6.504374 8.823433\n6.240350 6.504374 -8.823433\nMg Tl Cd\n2 1 1\ndirect\n0.248040 0.000000 0.248040 Mg\n0.751960 0.000000 0.751960 Mg\n0.500000 0.000000 0.500000 Tl\n0.000000 0.000000 0.000000 Cd\n",
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"volume": 1432.5574158421869,
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"formula_full": "Mg2 Tl1 Cd1",
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"updated_at": "2021-11-28T01:40:09.403000Z",
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}
]
}