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{
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"results": [
{
"id": "mp-1185042",
"created_at": "2022-09-04T14:41:07.168883Z",
"structure_string": "K1 Hg3\n1.0\n-2.542192 2.542192 4.894626\n2.542192 -2.542192 4.894626\n2.542192 2.542192 -4.894626\nK Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n",
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"elements": [
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"density": 8.410497537707924,
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"formula_full": "K1 Hg3",
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"updated_at": "2021-11-28T01:35:10.991000Z",
"spacegroup": 139
},
{
"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",
"nsites": 4,
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"elements": [
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"La",
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],
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"density_atomic": 0.0032923220663061956,
"volume": 1214.9479666452498,
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"formula_full": "Sr1 La1 Zn2",
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"band_gap": 0.0917999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.232000Z",
"spacegroup": 71
},
{
"id": "mp-1096332",
"created_at": "2022-09-04T14:42:26.549781Z",
"structure_string": "Tl2 Cd1 Hg1\n1.0\n-6.215821 6.300811 8.915840\n6.215821 -6.300811 8.915840\n6.215821 6.300811 -8.915840\nTl Cd Hg\n2 1 1\ndirect\n0.000000 0.248780 0.248780 Tl\n0.000000 0.751220 0.751220 Tl\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Cd",
"Hg"
],
"chemical_system": "Cd-Hg-Tl",
"density": 0.8580829460102267,
"density_atomic": 0.002863800639660102,
"volume": 1396.745270814225,
"volume_molar": 210.28491566768957,
"formula_full": "Tl2 Cd1 Hg1",
"formula_reduced": "Tl2CdHg",
"formula_anonymous": "ABC2",
"energy": -2.86817996,
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"energy_uncorrected": -2.86817996,
"band_gap": 0.0,
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"total_magnetization": 0.7621786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.220000Z",
"spacegroup": 71
},
{
"id": "mp-1184994",
"created_at": "2022-09-04T14:45:08.682830Z",
"structure_string": "K1 Hg3\n1.0\n0.000000 4.003506 4.003506\n4.003506 0.000000 4.003506\n4.003506 4.003506 0.000000\nK Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Hg"
],
"chemical_system": "Hg-K",
"density": 8.292136465656185,
"density_atomic": 0.03116797196214411,
"volume": 128.33687109505573,
"volume_molar": 19.321567560810024,
"formula_full": "K1 Hg3",
"formula_reduced": "KHg3",
"formula_anonymous": "AB3",
"energy": -2.86413494,
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"energy_uncorrected": -2.86413494,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0240438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.138000Z",
"spacegroup": 225
},
{
"id": "mp-1185041",
"created_at": "2022-09-04T14:46:25.564294Z",
"structure_string": "K1 Hg3\n1.0\n5.069356 0.000000 0.000000\n0.000000 5.069356 0.000000\n0.000000 0.000000 5.069356\nK Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Hg"
],
"chemical_system": "Hg-K",
"density": 8.168823537486567,
"density_atomic": 0.030704470920684058,
"volume": 130.27418744106745,
"volume_molar": 19.61323735411831,
"formula_full": "K1 Hg3",
"formula_reduced": "KHg3",
"formula_anonymous": "AB3",
"energy": -2.86136754,
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"energy_uncorrected": -2.86136754,
"band_gap": 0.0,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.026000Z",
"spacegroup": 221
},
{
"id": "mp-1096106",
"created_at": "2022-09-04T14:47:29.210842Z",
"structure_string": "Sr2 Cd1 Ga1\n1.0\n-6.538480 6.622402 9.199620\n6.538480 -6.622402 9.199620\n6.538480 6.622402 -9.199620\nSr Cd Ga\n2 1 1\ndirect\n0.770713 0.000000 0.770713 Sr\n0.229287 0.000000 0.229287 Sr\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
"Sr",
"Cd",
"Ga"
],
"chemical_system": "Cd-Ga-Sr",
"density": 0.37243443669715726,
"density_atomic": 0.002510370203133605,
"volume": 1593.3904867923238,
"volume_molar": 239.8905449277074,
"formula_full": "Sr2 Cd1 Ga1",
"formula_reduced": "Sr2CdGa",
"formula_anonymous": "ABC2",
"energy": -2.85206477,
"energy_per_atom": -0.7130161925,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -2.85206477,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.8558573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.800000Z",
"spacegroup": 71
},
{
"id": "mp-1097383",
"created_at": "2022-09-04T14:47:12.686029Z",
"structure_string": "Sr1 Sn1 Hg2\n1.0\n-6.172144 6.561467 9.255419\n6.172144 -6.561467 9.255419\n6.172144 6.561467 -9.255419\nSr Sn Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Sn\n0.000000 0.266717 0.266717 Hg\n0.000000 0.733283 0.733283 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Sn",
"Hg"
],
"chemical_system": "Hg-Sn-Sr",
"density": 0.6728363621384672,
"density_atomic": 0.0026678838423363827,
"volume": 1499.3156510506187,
"volume_molar": 225.72724735744669,
"formula_full": "Sr1 Sn1 Hg2",
"formula_reduced": "SrSnHg2",
"formula_anonymous": "ABC2",
"energy": -2.84186983,
"energy_per_atom": -0.7104674575,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -2.84186983,
"band_gap": 0.2035999999999997,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.782000Z",
"spacegroup": 71
},
{
"id": "mp-1097500",
"created_at": "2022-09-04T14:45:13.275230Z",
"structure_string": "Li1 Ga1 Hg2\n1.0\n-5.539625 5.540474 7.790277\n5.539625 -5.540474 7.790277\n5.539625 5.540474 -7.790277\nLi Ga Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Ga\n0.756542 0.000000 0.756542 Hg\n0.243458 0.000000 0.243458 Hg\n",
"nsites": 4,
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"elements": [
"Li",
"Ga",
"Hg"
],
"chemical_system": "Ga-Hg-Li",
"density": 0.8296502633732908,
"density_atomic": 0.004182344588888117,
"volume": 956.4013473752066,
"volume_molar": 143.98958842367875,
"formula_full": "Li1 Ga1 Hg2",
"formula_reduced": "LiGaHg2",
"formula_anonymous": "ABC2",
"energy": -2.84140551,
"energy_per_atom": -0.7103513775,
"energy_above_hull": null,
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"energy_uncorrected": -2.84140551,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.523692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.652000Z",
"spacegroup": 71
},
{
"id": "mp-1096500",
"created_at": "2022-09-04T14:43:24.469524Z",
"structure_string": "Tl1 In1 Hg2\n1.0\n-6.140723 6.281131 8.838923\n6.140723 -6.281131 8.838923\n6.140723 6.281131 -8.838923\nTl In Hg\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n0.000000 0.246436 0.246436 Hg\n0.000000 0.753564 0.753564 Hg\n",
"nsites": 4,
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"elements": [
"Tl",
"In",
"Hg"
],
"chemical_system": "Hg-In-Tl",
"density": 0.8771923341176318,
"density_atomic": 0.002933210904544509,
"volume": 1363.6932802215767,
"volume_molar": 205.30882217401148,
"formula_full": "Tl1 In1 Hg2",
"formula_reduced": "TlInHg2",
"formula_anonymous": "ABC2",
"energy": -2.83333866,
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"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.254000Z",
"spacegroup": 71
},
{
"id": "mp-1205873",
"created_at": "2022-09-04T14:42:08.274408Z",
"structure_string": "Mg2 Hg6\n1.0\n2.540731 -4.400675 0.000000\n2.540731 4.400675 0.000000\n0.000000 0.000000 9.066713\nMg Hg\n2 6\ndirect\n0.333333 0.666667 0.250000 Mg\n0.666667 0.333333 0.750000 Mg\n0.333333 0.666667 0.573997 Hg\n0.666667 0.333333 0.426003 Hg\n0.666667 0.333333 0.073997 Hg\n0.333333 0.666667 0.926003 Hg\n0.000000 0.000000 0.250000 Hg\n0.000000 0.000000 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
"chemical_system": "Hg-Mg",
"density": 10.255282028775238,
"density_atomic": 0.03945773393419342,
"volume": 202.74859203374913,
"volume_molar": 15.26225700148815,
"formula_full": "Mg2 Hg6",
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"energy": -5.65540184,
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"energy_uncorrected": -5.65540184,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.202000Z",
"spacegroup": 194
},
{
"id": "mp-1096692",
"created_at": "2022-09-04T14:46:55.322345Z",
"structure_string": "Sr2 Zn1 Ga1\n1.0\n-6.302548 6.510251 8.885147\n6.302548 -6.510251 8.885147\n6.302548 6.510251 -8.885147\nSr Zn Ga\n2 1 1\ndirect\n0.732858 0.000000 0.732858 Sr\n0.267142 0.000000 0.267142 Sr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Ga\n",
"nsites": 4,
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"elements": [
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"volume": 1458.2718874983545,
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"formula_full": "Sr2 Zn1 Ga1",
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"updated_at": "2021-11-28T01:37:50.268000Z",
"spacegroup": 71
},
{
"id": "mp-661308",
"created_at": "2022-09-04T14:40:03.554725Z",
"structure_string": "Nb2 I10\n1.0\n7.494161 0.000000 0.000000\n-3.520452 7.249952 0.000000\n-0.242518 -4.219370 9.948431\nNb I\n2 10\ndirect\n0.884793 0.999048 0.220741 Nb\n0.115207 0.000952 0.779259 Nb\n0.733057 0.228321 0.151715 I\n0.729360 0.782384 0.042528 I\n0.054679 0.764672 0.249047 I\n0.945321 0.235328 0.750953 I\n0.270640 0.217616 0.957472 I\n0.266943 0.771679 0.848285 I\n0.114562 0.244935 0.327671 I\n0.500140 0.754800 0.429033 I\n0.885438 0.755065 0.672329 I\n0.499860 0.245200 0.570967 I\n",
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"elements": [
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"I"
],
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"density": 4.469477964298995,
"density_atomic": 0.022200793829543965,
"volume": 540.5212125356915,
"volume_molar": 27.12579021379842,
"formula_full": "Nb2 I10",
"formula_reduced": "NbI5",
"formula_anonymous": "AB5",
"energy": -8.46515006,
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"updated_at": "2021-11-28T01:35:04.961000Z",
"spacegroup": 2
}
]
}