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{
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{
"id": "mp-1093817",
"created_at": "2022-09-04T14:48:17.612484Z",
"structure_string": "Cs2 Hg1 Au1\n1.0\n-6.697491 7.474480 9.449568\n6.697491 -7.474480 9.449568\n6.697491 7.474480 -9.449568\nCs Hg Au\n2 1 1\ndirect\n0.775881 0.000000 0.775881 Cs\n0.224119 0.000000 0.224119 Cs\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Au\n",
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"density": 0.5821544230414218,
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"formula_full": "Cs2 Hg1 Au1",
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{
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"structure_string": "Ba2 Tl1 Au1\n1.0\n-6.443685 7.192707 10.172107\n6.443685 -7.192707 10.172107\n6.443685 7.192707 -10.172107\nBa Tl Au\n2 1 1\ndirect\n0.000000 0.239943 0.239943 Ba\n0.000000 0.760057 0.760057 Ba\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Au\n",
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"chemical_system": "Au-Ba-Tl",
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"volume": 1885.8084712433952,
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"updated_at": "2021-11-28T01:35:14.267000Z",
"spacegroup": 71
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{
"id": "mp-1093672",
"created_at": "2022-09-04T14:39:16.487110Z",
"structure_string": "Ba2 Cd1 In1\n1.0\n-6.792592 7.120712 9.734589\n6.792592 -7.120712 9.734589\n6.792592 7.120712 -9.734589\nBa Cd In\n2 1 1\ndirect\n0.736881 0.000000 0.736881 Ba\n0.263119 0.000000 0.263119 Ba\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500000 In\n",
"nsites": 4,
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"elements": [
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"Cd",
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],
"chemical_system": "Ba-Cd-In",
"density": 0.4425017791386481,
"density_atomic": 0.002123847989626484,
"volume": 1883.3739606305207,
"volume_molar": 283.5485773658924,
"formula_full": "Ba2 Cd1 In1",
"formula_reduced": "Ba2CdIn",
"formula_anonymous": "ABC2",
"energy": -3.18488725,
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"energy_uncorrected": -3.18488725,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.551000Z",
"spacegroup": 71
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{
"id": "mp-1093785",
"created_at": "2022-09-04T14:48:28.700892Z",
"structure_string": "Ba2 Tl1 In1\n1.0\n-6.386570 7.218102 10.204812\n6.386570 -7.218102 10.204812\n6.386570 7.218102 -10.204812\nBa Tl In\n2 1 1\ndirect\n0.000000 0.249844 0.249844 Ba\n0.000000 0.750156 0.750156 Ba\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Tl",
"In"
],
"chemical_system": "Ba-In-Tl",
"density": 0.5240515902515852,
"density_atomic": 0.0021257113933899428,
"volume": 1881.7229904484198,
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"formula_full": "Ba2 Tl1 In1",
"formula_reduced": "Ba2TlIn",
"formula_anonymous": "ABC2",
"energy": -4.52128618,
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"energy_uncorrected": -4.52128618,
"band_gap": 0.6467000000000003,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:40.234000Z",
"spacegroup": 71
},
{
"id": "mp-1097309",
"created_at": "2022-09-04T14:48:11.098255Z",
"structure_string": "Ba2 In1 Hg1\n1.0\n-6.872352 7.082815 9.664029\n6.872352 -7.082815 9.664029\n6.872352 7.082815 -9.664029\nBa In Hg\n2 1 1\ndirect\n0.762761 0.000000 0.762761 Ba\n0.237239 0.000000 0.237239 Ba\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Hg"
],
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"density": 0.5207355583039572,
"density_atomic": 0.002125839543591916,
"volume": 1881.6095561198456,
"volume_molar": 283.28294005787075,
"formula_full": "Ba2 In1 Hg1",
"formula_reduced": "Ba2InHg",
"formula_anonymous": "ABC2",
"energy": -3.05814698,
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"energy_uncorrected": -3.05814698,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:25.337000Z",
"spacegroup": 71
},
{
"id": "mp-1096364",
"created_at": "2022-09-04T14:39:17.344997Z",
"structure_string": "Ca1 La1 Ga2\n1.0\n-5.909027 7.302508 10.892328\n5.909027 -7.302508 10.892328\n5.909027 7.302508 -10.892328\nCa La Ga\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 La\n0.000000 0.257781 0.257781 Ga\n0.000000 0.742219 0.742219 Ga\n",
"nsites": 4,
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"La",
"Ga"
],
"chemical_system": "Ca-Ga-La",
"density": 0.2812507139482878,
"density_atomic": 0.0021276063284373795,
"volume": 1880.0470493701716,
"volume_molar": 283.0476991682461,
"formula_full": "Ca1 La1 Ga2",
"formula_reduced": "CaLaGa2",
"formula_anonymous": "ABC2",
"energy": -6.61005341,
"energy_per_atom": -1.6525133525,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -6.61005341,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.285000Z",
"spacegroup": 71
},
{
"id": "mp-1097272",
"created_at": "2022-09-04T14:39:28.590871Z",
"structure_string": "Sr2 Li1 Mg1\n1.0\n-6.712454 7.375467 9.493325\n6.712454 -7.375467 9.493325\n6.712454 7.375467 -9.493325\nSr Li Mg\n2 1 1\ndirect\n0.753374 0.000000 0.753374 Sr\n0.246626 0.000000 0.246626 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Mg\n",
"nsites": 4,
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"elements": [
"Sr",
"Li",
"Mg"
],
"chemical_system": "Li-Mg-Sr",
"density": 0.18238558969904387,
"density_atomic": 0.002127702012035324,
"volume": 1879.9625029134916,
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"formula_full": "Sr2 Li1 Mg1",
"formula_reduced": "Sr2LiMg",
"formula_anonymous": "ABC2",
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"band_gap": 0.0,
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"total_magnetization": 0.0070063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.555000Z",
"spacegroup": 71
},
{
"id": "mp-1097112",
"created_at": "2022-09-04T14:48:12.771373Z",
"structure_string": "Ba1 Na1 Tl2\n1.0\n-6.315357 7.230269 10.286425\n6.315357 -7.230269 10.286425\n6.315357 7.230269 -10.286425\nBa Na Tl\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.243371 0.243371 Tl\n0.000000 0.756629 0.756629 Tl\n",
"nsites": 4,
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"Na",
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"density": 0.502977056700438,
"density_atomic": 0.002129036832954414,
"volume": 1878.7838416347613,
"volume_molar": 282.8575187984521,
"formula_full": "Ba1 Na1 Tl2",
"formula_reduced": "BaNaTl2",
"formula_anonymous": "ABC2",
"energy": -3.8967858,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:42.763000Z",
"spacegroup": 71
},
{
"id": "mp-1095859",
"created_at": "2022-09-04T14:41:51.930607Z",
"structure_string": "Ba2 Al1 Tl1\n1.0\n-6.341976 7.233343 10.235678\n6.341976 -7.233343 10.235678\n6.341976 7.233343 -10.235678\nBa Al Tl\n2 1 1\ndirect\n0.000000 0.246483 0.246483 Ba\n0.000000 0.753517 0.753517 Ba\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Tl\n",
"nsites": 4,
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"elements": [
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"Al",
"Tl"
],
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"density": 0.44737892621343994,
"density_atomic": 0.0021297063762290057,
"volume": 1878.1931841152,
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"formula_full": "Ba2 Al1 Tl1",
"formula_reduced": "Ba2AlTl",
"formula_anonymous": "ABC2",
"energy": -4.52139518,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:26.120000Z",
"spacegroup": 71
},
{
"id": "mp-1097243",
"created_at": "2022-09-04T14:47:01.446076Z",
"structure_string": "K1 Ba1 Hg2\n1.0\n-6.776174 7.248446 9.558704\n6.776174 -7.248446 9.558704\n6.776174 7.248446 -9.558704\nK Ba Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Ba\n0.752628 0.000000 0.752628 Hg\n0.247372 0.000000 0.247372 Hg\n",
"nsites": 4,
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"elements": [
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"Ba",
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],
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"density": 0.5107305133177036,
"density_atomic": 0.002129960402156392,
"volume": 1877.9691847559052,
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"formula_full": "K1 Ba1 Hg2",
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"formula_anonymous": "ABC2",
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"band_gap": 0.1607,
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"updated_at": "2021-11-28T01:37:45.963000Z",
"spacegroup": 71
},
{
"id": "mp-1095810",
"created_at": "2022-09-04T14:43:12.120054Z",
"structure_string": "Sr2 Mg1 Pb1\n1.0\n-6.883809 6.911254 9.809423\n6.883809 -6.911254 9.809423\n6.883809 6.911254 -9.809423\nSr Mg Pb\n2 1 1\ndirect\n0.000000 0.267935 0.267935 Sr\n0.000000 0.732065 0.732065 Sr\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"density": 0.36181136167932293,
"density_atomic": 0.002142746880087649,
"volume": 1866.7627227329717,
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"formula_full": "Sr2 Mg1 Pb1",
"formula_reduced": "Sr2MgPb",
"formula_anonymous": "ABC2",
"energy": -3.74767763,
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"band_gap": 0.0116,
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"updated_at": "2021-11-28T01:36:02.562000Z",
"spacegroup": 71
},
{
"id": "mp-1096391",
"created_at": "2022-09-04T14:44:03.808322Z",
"structure_string": "Ba2 Tl1 Pd1\n1.0\n-6.472407 7.121714 10.121526\n6.472407 -7.121714 10.121526\n6.472407 7.121714 -10.121526\nBa Tl Pd\n2 1 1\ndirect\n0.000000 0.218368 0.218368 Ba\n0.000000 0.781632 0.781632 Ba\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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"density": 0.5209403395802915,
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"volume": 1866.1920465967612,
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"formula_full": "Ba2 Tl1 Pd1",
"formula_reduced": "Ba2TlPd",
"formula_anonymous": "ABC2",
"energy": -7.71107014,
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"energy_above_hull": null,
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"energy_uncorrected": -7.71107014,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:24.387000Z",
"spacegroup": 71
}
]
}