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{
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"results": [
{
"id": "mp-1096405",
"created_at": "2022-09-04T14:46:33.921761Z",
"structure_string": "Ba1 Sr2 Ca1\n1.0\n-7.789858 7.804859 11.027813\n7.789858 -7.804859 11.027813\n7.789858 7.804859 -11.027813\nBa Sr Ca\n1 2 1\ndirect\n0.500000 0.000000 0.500000 Ba\n0.741732 0.000000 0.741732 Sr\n0.258268 0.000000 0.258268 Sr\n0.000000 0.000000 0.000000 Ca\n",
"nsites": 4,
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],
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"density": 0.21834479368707307,
"density_atomic": 0.001491475089397117,
"volume": 2681.908687872807,
"volume_molar": 403.77079059592376,
"formula_full": "Ba1 Sr2 Ca1",
"formula_reduced": "BaSr2Ca",
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"spacegroup": 71
},
{
"id": "mp-1097100",
"created_at": "2022-09-04T14:41:21.335675Z",
"structure_string": "Ba1 Sr1 Zn2\n1.0\n-6.547546 6.665013 9.246458\n6.547546 -6.665013 9.246458\n6.547546 6.665013 -9.246458\nBa Sr Zn\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.253391 0.000000 0.253391 Zn\n0.746609 0.000000 0.746609 Zn\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.36601372057388754,
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"volume": 1614.0424465582057,
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"formula_full": "Ba1 Sr1 Zn2",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.647000Z",
"spacegroup": 71
},
{
"id": "mp-1096352",
"created_at": "2022-09-04T14:46:03.994167Z",
"structure_string": "Sr2 Cd1 Hg1\n1.0\n-6.716222 7.276144 9.496108\n6.716222 -7.276144 9.496108\n6.716222 7.276144 -9.496108\nSr Cd Hg\n2 1 1\ndirect\n0.251368 0.000000 0.251368 Sr\n0.748632 0.000000 0.748632 Sr\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cd",
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],
"chemical_system": "Cd-Hg-Sr",
"density": 0.4367685700253632,
"density_atomic": 0.0021549044911391077,
"volume": 1856.2307593899686,
"volume_molar": 279.4620729022021,
"formula_full": "Sr2 Cd1 Hg1",
"formula_reduced": "Sr2CdHg",
"formula_anonymous": "ABC2",
"energy": -1.223107,
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"energy_above_hull": null,
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"band_gap": 0.5243000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.98e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.940000Z",
"spacegroup": 71
},
{
"id": "mp-1097615",
"created_at": "2022-09-04T14:42:43.651075Z",
"structure_string": "Ba2 Mg1 Hg1\n1.0\n-6.802746 7.104682 9.645393\n6.802746 -7.104682 9.645393\n6.802746 7.104682 -9.645393\nBa Mg Hg\n2 1 1\ndirect\n0.264218 0.000000 0.264218 Ba\n0.735782 0.000000 0.735782 Ba\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
"Ba",
"Mg",
"Hg"
],
"chemical_system": "Ba-Hg-Mg",
"density": 0.4448548940688712,
"density_atomic": 0.0021451179289987002,
"volume": 1864.699346327837,
"volume_molar": 280.7370484666556,
"formula_full": "Ba2 Mg1 Hg1",
"formula_reduced": "Ba2MgHg",
"formula_anonymous": "ABC2",
"energy": -1.22113816,
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"energy_above_hull": null,
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"band_gap": 0.0692999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.9999643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.262000Z",
"spacegroup": 71
},
{
"id": "mp-1095796",
"created_at": "2022-09-04T14:39:09.862556Z",
"structure_string": "Sr2 Zn1 Hg1\n1.0\n-6.602590 7.174756 9.335879\n6.602590 -7.174756 9.335879\n6.602590 7.174756 -9.335879\nSr Zn Hg\n2 1 1\ndirect\n0.249283 0.000000 0.249283 Sr\n0.750717 0.000000 0.750717 Sr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Zn",
"Hg"
],
"chemical_system": "Hg-Sr-Zn",
"density": 0.4141773237978437,
"density_atomic": 0.002261118481705077,
"volume": 1769.0360024759325,
"volume_molar": 266.33459541044436,
"formula_full": "Sr2 Zn1 Hg1",
"formula_reduced": "Sr2ZnHg",
"formula_anonymous": "ABC2",
"energy": -1.2179014,
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"band_gap": 0.5849,
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"is_magnetic": false,
"total_magnetization": 0.0003969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.791000Z",
"spacegroup": 71
},
{
"id": "mp-1184554",
"created_at": "2022-09-04T14:48:29.905178Z",
"structure_string": "Hg2\n1.0\n1.789922 -3.100236 0.000000\n1.789922 3.100236 0.000000\n0.000000 0.000000 5.734710\nHg\n2\ndirect\n0.333333 0.666667 0.250000 Hg\n0.666667 0.333333 0.750000 Hg\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Hg"
],
"chemical_system": "Hg",
"density": 10.466899494409137,
"density_atomic": 0.031423870630583564,
"volume": 63.645883204899725,
"volume_molar": 19.164223372721302,
"formula_full": "Hg2",
"formula_reduced": "Hg",
"formula_anonymous": "A",
"energy": -0.60736073,
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"band_gap": 0.2396999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058498,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.266000Z",
"spacegroup": 194
},
{
"id": "mp-1184766",
"created_at": "2022-09-04T14:42:42.918303Z",
"structure_string": "Hg20\n1.0\n8.609921 0.000000 0.000000\n0.000000 8.609921 0.000000\n0.000000 0.000000 8.609921\nHg\n20\ndirect\n0.375000 0.204859 0.545141 Hg\n0.560878 0.560878 0.560878 Hg\n0.704859 0.954859 0.625000 Hg\n0.310878 0.810878 0.689122 Hg\n0.954859 0.625000 0.704859 Hg\n0.045141 0.125000 0.795141 Hg\n0.689122 0.310878 0.810878 Hg\n0.295141 0.454859 0.875000 Hg\n0.439122 0.060878 0.939122 Hg\n0.625000 0.704859 0.954859 Hg\n0.125000 0.795141 0.045141 Hg\n0.939122 0.439122 0.060878 Hg\n0.795141 0.045141 0.125000 Hg\n0.189122 0.189122 0.189122 Hg\n0.545141 0.375000 0.204859 Hg\n0.454859 0.875000 0.295141 Hg\n0.810878 0.689122 0.310878 Hg\n0.204859 0.545141 0.375000 Hg\n0.060878 0.939122 0.439122 Hg\n0.875000 0.295141 0.454859 Hg\n",
"nsites": 20,
"nelements": 1,
"elements": [
"Hg"
],
"chemical_system": "Hg",
"density": 10.437365009775842,
"density_atomic": 0.03133520179175948,
"volume": 638.2598118535045,
"volume_molar": 19.218452142164605,
"formula_full": "Hg20",
"formula_reduced": "Hg",
"formula_anonymous": "A",
"energy": -6.05923205,
"energy_per_atom": -0.30296160250000004,
"energy_above_hull": null,
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"energy_uncorrected": -6.05923205,
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"total_magnetization": 0.0012516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.851000Z",
"spacegroup": 213
},
{
"id": "mp-1096148",
"created_at": "2022-09-04T14:47:28.760524Z",
"structure_string": "Ba2 Zn1 Hg1\n1.0\n-6.820881 6.854115 9.634875\n6.820881 -6.854115 9.634875\n6.820881 6.854115 -9.634875\nBa Zn Hg\n2 1 1\ndirect\n0.251619 0.000000 0.251619 Ba\n0.748381 0.000000 0.748381 Ba\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
"Ba",
"Zn",
"Hg"
],
"chemical_system": "Ba-Hg-Zn",
"density": 0.49827578167068304,
"density_atomic": 0.0022200464220539637,
"volume": 1801.7641254092523,
"volume_molar": 271.2619294883202,
"formula_full": "Ba2 Zn1 Hg1",
"formula_reduced": "Ba2ZnHg",
"formula_anonymous": "ABC2",
"energy": -1.21157118,
"energy_per_atom": -0.302892795,
"energy_above_hull": null,
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"energy_uncorrected": -1.21157118,
"band_gap": 0.0318,
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"total_magnetization": 1.9997771,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.681000Z",
"spacegroup": 71
},
{
"id": "mp-975272",
"created_at": "2022-09-04T14:41:45.953558Z",
"structure_string": "Hg2\n1.0\n1.775150 -3.139427 0.000000\n1.775150 3.139427 0.000000\n0.000000 0.000000 5.644127\nHg\n2\ndirect\n0.849544 0.150456 0.750000 Hg\n0.150456 0.849544 0.250000 Hg\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Hg"
],
"chemical_system": "Hg",
"density": 10.589517019025335,
"density_atomic": 0.03179199466126141,
"volume": 62.90891846547152,
"volume_molar": 18.942318102921636,
"formula_full": "Hg2",
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"formula_anonymous": "A",
"energy": -0.60525143,
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"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.403000Z",
"spacegroup": 63
},
{
"id": "mp-1017981",
"created_at": "2022-09-04T14:43:15.556631Z",
"structure_string": "Hg1\n1.0\n-1.965509 1.965509 1.965509\n1.965509 -1.965509 1.965509\n1.965509 1.965509 -1.965509\nHg\n1\ndirect\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 1,
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"elements": [
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"volume_molar": 18.290939112712632,
"formula_full": "Hg1",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.046000Z",
"spacegroup": 229
},
{
"id": "mp-569360",
"created_at": "2022-09-04T14:44:16.189188Z",
"structure_string": "Hg3\n1.0\n1.816347 3.070770 0.000000\n-1.816347 3.070770 0.000000\n0.000000 2.508967 8.445120\nHg\n3\ndirect\n0.235213 0.235213 0.336313 Hg\n0.764787 0.764787 0.663687 Hg\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 3,
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"elements": [
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"density": 10.60712531751696,
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"volume": 94.20673030586961,
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"formula_full": "Hg3",
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"energy": -0.90721715,
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"updated_at": "2021-11-28T01:36:39.250000Z",
"spacegroup": 12
},
{
"id": "mp-864900",
"created_at": "2022-09-04T14:43:21.116226Z",
"structure_string": "Hg29\n1.0\n-6.075040 6.075040 6.075040\n6.075040 -6.075040 6.075040\n6.075040 6.075040 -6.075040\nHg\n29\ndirect\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.345721 Hg\n0.000000 0.308745 0.587768 Hg\n0.000000 0.345721 0.000000 Hg\n0.000000 0.587768 0.308745 Hg\n0.000000 0.621251 0.807056 Hg\n0.000000 0.807056 0.621251 Hg\n0.814195 0.192944 0.192944 Hg\n0.807056 0.000000 0.621251 Hg\n0.807056 0.621251 0.000000 Hg\n0.720977 0.412232 0.412232 Hg\n0.691255 0.691255 0.279023 Hg\n0.691255 0.279023 0.691255 Hg\n0.654279 0.654279 0.654279 Hg\n0.621251 0.807056 0.000000 Hg\n0.621251 0.000000 0.807056 Hg\n0.587768 0.000000 0.308745 Hg\n0.587768 0.308745 0.000000 Hg\n0.412232 0.412232 0.720977 Hg\n0.412232 0.720977 0.412232 Hg\n0.378749 0.378749 0.185805 Hg\n0.378749 0.185805 0.378749 Hg\n0.345721 0.000000 0.000000 Hg\n0.308745 0.587768 0.000000 Hg\n0.308745 0.000000 0.587768 Hg\n0.279023 0.691255 0.691255 Hg\n0.192944 0.192944 0.814195 Hg\n0.192944 0.814195 0.192944 Hg\n0.185805 0.378749 0.378749 Hg\n",
"nsites": 29,
"nelements": 1,
"elements": [
"Hg"
],
"chemical_system": "Hg",
"density": 10.770824684026657,
"density_atomic": 0.03233631904427263,
"volume": 896.8244023166404,
"volume_molar": 18.62345788880579,
"formula_full": "Hg29",
"formula_reduced": "Hg",
"formula_anonymous": "A",
"energy": -8.76355737,
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"energy_above_hull": null,
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"energy_uncorrected": -8.76355737,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.353000Z",
"spacegroup": 217
}
]
}