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{
"id": "mp-1096326",
"created_at": "2022-09-04T14:40:34.120689Z",
"structure_string": "K1 Na1 Hg2\n1.0\n-6.443670 6.736404 9.057524\n6.443670 -6.736404 9.057524\n6.443670 6.736404 -9.057524\nK Na Hg\n1 1 2\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 Na\n0.237187 0.000000 0.237187 Hg\n0.762813 0.000000 0.762813 Hg\n",
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{
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"spacegroup": 71
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{
"id": "mp-1095906",
"created_at": "2022-09-04T14:39:20.910511Z",
"structure_string": "Sr1 La1 Zn2\n1.0\n-5.783109 6.413229 8.189541\n5.783109 -6.413229 8.189541\n5.783109 6.413229 -8.189541\nSr La Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.500000 La\n0.263199 0.000000 0.263199 Zn\n0.736801 0.000000 0.736801 Zn\n",
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"density": 0.48840181507350566,
"density_atomic": 0.0032923220663061956,
"volume": 1214.9479666452498,
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"formula_full": "Sr1 La1 Zn2",
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"updated_at": "2021-11-28T01:34:30.232000Z",
"spacegroup": 71
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{
"id": "mp-1226137",
"created_at": "2022-09-04T14:41:51.813703Z",
"structure_string": "Cu2 Hg1 I4\n1.0\n10.035405 -17.380747 0.000000\n10.035405 17.380747 0.000000\n0.000000 0.000000 8.154920\nCu Hg I\n2 1 4\ndirect\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Hg\n0.666649 0.333351 0.835930 I\n0.333351 0.666649 0.835930 I\n0.333351 0.666649 0.164070 I\n0.666649 0.333351 0.164070 I\n",
"nsites": 7,
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"elements": [
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"chemical_system": "Cu-Hg-I",
"density": 0.48757168192239914,
"density_atomic": 0.0024606225372604293,
"volume": 2844.8085368646402,
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"formula_full": "Cu2 Hg1 I4",
"formula_reduced": "Cu2HgI4",
"formula_anonymous": "AB2C4",
"energy": -8.199103860000001,
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"updated_at": "2021-11-28T01:35:31.029000Z",
"spacegroup": 65
},
{
"id": "mp-1097478",
"created_at": "2022-09-04T14:39:08.964033Z",
"structure_string": "Ba2 Cd1 Hg1\n1.0\n-6.908156 7.372628 9.830375\n6.908156 -7.372628 9.830375\n6.908156 7.372628 -9.830375\nBa Cd Hg\n2 1 1\ndirect\n0.748705 0.000000 0.748705 Ba\n0.251295 0.000000 0.251295 Ba\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"density": 0.48725577939326753,
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"volume": 2002.6937112945527,
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"formula_full": "Ba2 Cd1 Hg1",
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"energy_uncorrected": -1.35105391,
"band_gap": 0.0559999999999998,
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"total_magnetization": 9.83e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.268000Z",
"spacegroup": 71
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{
"id": "mp-1093746",
"created_at": "2022-09-04T14:39:08.717368Z",
"structure_string": "Na1 Ag2 Pd1\n1.0\n-5.482731 6.157979 8.715292\n5.482731 -6.157979 8.715292\n5.482731 6.157979 -8.715292\nNa Ag Pd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.259842 0.259842 Ag\n0.000000 0.740158 0.740158 Ag\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 4,
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"elements": [
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"Ag",
"Pd"
],
"chemical_system": "Ag-Na-Pd",
"density": 0.4869395826709787,
"density_atomic": 0.0033984658912378026,
"volume": 1177.0016613417015,
"volume_molar": 177.2017419838394,
"formula_full": "Na1 Ag2 Pd1",
"formula_reduced": "NaAg2Pd",
"formula_anonymous": "ABC2",
"energy": -6.5554605,
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"energy_uncorrected": -6.5554605,
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"updated_at": "2021-11-28T01:34:34.096000Z",
"spacegroup": 71
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{
"id": "mp-1095838",
"created_at": "2022-09-04T14:47:15.977204Z",
"structure_string": "Na2 Tl1 Hg1\n1.0\n-6.369666 6.538755 9.236986\n6.369666 -6.538755 9.236986\n6.369666 6.538755 -9.236986\nNa Tl Hg\n2 1 1\ndirect\n0.000000 0.249656 0.249656 Na\n0.000000 0.750344 0.750344 Na\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"Tl",
"Hg"
],
"chemical_system": "Hg-Na-Tl",
"density": 0.48660685236228846,
"density_atomic": 0.002599309471098079,
"volume": 1538.870243992224,
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"formula_full": "Na2 Tl1 Hg1",
"formula_reduced": "Na2TlHg",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:38:04.865000Z",
"spacegroup": 71
},
{
"id": "mp-1096097",
"created_at": "2022-09-04T14:41:05.135168Z",
"structure_string": "Sr2 Li1 Ir1\n1.0\n-10.645140 0.000000 -6.145974\n-10.570973 -0.009410 6.017514\n-7.067602 9.899620 -0.050503\nSr Li Ir\n2 1 1\ndirect\n0.706479 0.000000 1.000000 Sr\n0.293521 1.000000 0.000000 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Ir\n",
"nsites": 4,
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"elements": [
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"density": 0.4865740437129673,
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"volume": 1277.7140776207382,
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"formula_full": "Sr2 Li1 Ir1",
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"energy_uncorrected": -8.09414117,
"band_gap": 0.0003999999999999,
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"updated_at": "2021-11-28T01:35:09.774000Z",
"spacegroup": 71
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{
"id": "mp-1097651",
"created_at": "2022-09-04T14:41:48.450510Z",
"structure_string": "Be2 Cu1 Ni1\n1.0\n-4.253157 4.461417 6.306844\n4.253157 -4.461417 6.306844\n4.253157 4.461417 -6.306844\nBe Cu Ni\n2 1 1\ndirect\n0.000000 0.247572 0.247572 Be\n0.000000 0.752428 0.752428 Be\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.486562096536651,
"density_atomic": 0.008356100966567578,
"volume": 478.6921575031032,
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"formula_full": "Be2 Cu1 Ni1",
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"updated_at": "2021-11-28T01:35:27.477000Z",
"spacegroup": 71
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{
"id": "mp-1210481",
"created_at": "2022-09-04T14:43:12.876047Z",
"structure_string": "U2 Ge1 S2\n1.0\n8.682045 0.000000 0.000000\n0.000000 8.682045 0.000000\n0.000000 0.000000 27.793482\nU Ge S\n2 1 2\ndirect\n0.500000 0.500000 0.286260 U\n0.500000 0.500000 0.713740 U\n0.500000 0.500000 0.000000 Ge\n0.500000 0.500000 0.629342 S\n0.500000 0.500000 0.370658 S\n",
"nsites": 5,
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"density": 0.485736283625425,
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"volume": 2095.0144564330153,
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"formula_full": "U2 Ge1 S2",
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"updated_at": "2021-11-28T01:35:55.734000Z",
"spacegroup": 123
},
{
"id": "mp-1095911",
"created_at": "2022-09-04T14:47:31.709841Z",
"structure_string": "Y1 Sc1 In2\n1.0\n-5.811596 6.100635 8.766218\n5.811596 -6.100635 8.766218\n5.811596 6.100635 -8.766218\nY Sc In\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Sc\n0.000000 0.245328 0.245328 In\n0.000000 0.754672 0.754672 In\n",
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"formula_full": "Y1 Sc1 In2",
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"updated_at": "2021-11-28T01:38:13.305000Z",
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{
"id": "mp-1096385",
"created_at": "2022-09-04T14:45:03.364920Z",
"structure_string": "Na2 Hg1 Te1\n1.0\n-5.993927 6.307993 8.475472\n5.993927 -6.307993 8.475472\n5.993927 6.307993 -8.475472\nNa Hg Te\n2 1 1\ndirect\n0.217386 0.000000 0.217386 Na\n0.782614 0.000000 0.782614 Na\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Te\n",
"nsites": 4,
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"volume": 1281.8185046518893,
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"formula_full": "Na2 Hg1 Te1",
"formula_reduced": "Na2HgTe",
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"updated_at": "2021-11-28T01:36:50.931000Z",
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}
]
}