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{
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"results": [
{
"id": "mp-982008",
"created_at": "2022-09-04T14:40:12.511964Z",
"structure_string": "Hg3 F1\n1.0\n-2.252410 2.252410 4.175722\n2.252410 -2.252410 4.175722\n2.252410 2.252410 -4.175722\nHg F\n3 1\ndirect\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 F\n",
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"elements": [
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"volume": 84.73961033240379,
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"formula_full": "Hg3 F1",
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{
"id": "mp-1226724",
"created_at": "2022-09-04T14:43:17.160099Z",
"structure_string": "Cd1 Sb1\n1.0\n3.108627 0.000000 0.000000\n0.000000 3.239193 0.000000\n0.000000 0.000000 5.474133\nCd Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Sb\n",
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"elements": [
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],
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"density": 7.054421793456101,
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"volume": 55.12146922168701,
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"formula_full": "Cd1 Sb1",
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"updated_at": "2021-11-28T01:36:06.003000Z",
"spacegroup": 47
},
{
"id": "mp-1096722",
"created_at": "2022-09-04T14:40:29.342140Z",
"structure_string": "Li2 Zn1 Cu1\n1.0\n-5.099185 5.217510 7.203798\n5.099185 -5.217510 7.203798\n5.099185 5.217510 -7.203798\nLi Zn Cu\n2 1 1\ndirect\n0.235271 0.000000 0.235271 Li\n0.764729 0.000000 0.764729 Li\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Zn",
"Cu"
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"chemical_system": "Cu-Li-Zn",
"density": 0.3093885529380207,
"density_atomic": 0.005217643652469171,
"volume": 766.6295873055763,
"volume_molar": 115.41878213837222,
"formula_full": "Li2 Zn1 Cu1",
"formula_reduced": "Li2ZnCu",
"formula_anonymous": "ABC2",
"energy": -5.01780661,
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"energy_uncorrected": -5.01780661,
"band_gap": 0.5648,
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"total_magnetization": 1.0001085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.328000Z",
"spacegroup": 71
},
{
"id": "mp-1186031",
"created_at": "2022-09-04T14:41:55.649478Z",
"structure_string": "Na3 Cd1\n1.0\n-2.423068 2.423068 5.182185\n2.423068 -2.423068 5.182185\n2.423068 2.423068 -5.182185\nNa Cd\n3 1\ndirect\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Cd"
],
"chemical_system": "Cd-Na",
"density": 2.4747716002241686,
"density_atomic": 0.03286668350722476,
"volume": 121.70379159554443,
"volume_molar": 18.322934100351837,
"formula_full": "Na3 Cd1",
"formula_reduced": "Na3Cd",
"formula_anonymous": "AB3",
"energy": -5.01409102,
"energy_per_atom": -1.253522755,
"energy_above_hull": null,
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"energy_uncorrected": -5.01409102,
"band_gap": 0.0,
"is_gap_direct": false,
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"total_magnetization": 0.0017304,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.805000Z",
"spacegroup": 139
},
{
"id": "mp-975057",
"created_at": "2022-09-04T14:41:52.479792Z",
"structure_string": "Rb3 Dy1\n1.0\n6.394361 0.000000 0.000000\n0.000000 6.394361 0.000000\n0.000000 0.000000 6.394361\nRb Dy\n3 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Dy\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Dy"
],
"chemical_system": "Dy-Rb",
"density": 2.6605506384596986,
"density_atomic": 0.015299193512823345,
"volume": 261.45169002845245,
"volume_molar": 39.362471982280724,
"formula_full": "Rb3 Dy1",
"formula_reduced": "Rb3Dy",
"formula_anonymous": "AB3",
"energy": -5.01311319,
"energy_per_atom": -1.2532782975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.01311319,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3364318,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.916000Z",
"spacegroup": 221
},
{
"id": "mp-973778",
"created_at": "2022-09-04T14:46:10.165334Z",
"structure_string": "Hg3 F1\n1.0\n0.000000 3.512298 3.512298\n3.512298 0.000000 3.512298\n3.512298 3.512298 0.000000\nHg F\n3 1\ndirect\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Hg",
"F"
],
"chemical_system": "F-Hg",
"density": 11.895279090798535,
"density_atomic": 0.04615895056498207,
"volume": 86.65708277680281,
"volume_molar": 13.046528758321953,
"formula_full": "Hg3 F1",
"formula_reduced": "Hg3F",
"formula_anonymous": "AB3",
"energy": -5.01241584,
"energy_per_atom": -1.25310396,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.55041584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.68e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.722000Z",
"spacegroup": 225
},
{
"id": "mp-1095928",
"created_at": "2022-09-04T14:41:01.374314Z",
"structure_string": "In2 Ga1 Hg1\n1.0\n-5.766367 6.009294 8.509610\n5.766367 -6.009294 8.509610\n5.766367 6.009294 -8.509610\nIn Ga Hg\n2 1 1\ndirect\n0.000000 0.236442 0.236442 In\n0.000000 0.763558 0.763558 In\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"In",
"Ga",
"Hg"
],
"chemical_system": "Ga-Hg-In",
"density": 0.70384887689947,
"density_atomic": 0.003391287520864182,
"volume": 1179.4930318915287,
"volume_molar": 177.5768265872489,
"formula_full": "In2 Ga1 Hg1",
"formula_reduced": "In2GaHg",
"formula_anonymous": "ABC2",
"energy": -5.01049337,
"energy_per_atom": -1.2526233425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.01049337,
"band_gap": 0.0,
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"total_magnetization": 1.9999137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.055000Z",
"spacegroup": 71
},
{
"id": "mp-1097474",
"created_at": "2022-09-04T14:48:09.542143Z",
"structure_string": "Na1 Cd2 Pd1\n1.0\n-5.672306 6.303934 8.884941\n5.672306 -6.303934 8.884941\n5.672306 6.303934 -8.884941\nNa Cd Pd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.269339 0.269339 Cd\n0.000000 0.730661 0.730661 Cd\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Cd",
"Pd"
],
"chemical_system": "Cd-Na-Pd",
"density": 0.4628611789633185,
"density_atomic": 0.0031475609075781496,
"volume": 1270.8252889942482,
"volume_molar": 191.32721929227606,
"formula_full": "Na1 Cd2 Pd1",
"formula_reduced": "NaCd2Pd",
"formula_anonymous": "ABC2",
"energy": -5.00708211,
"energy_per_atom": -1.2517705275,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -5.00708211,
"band_gap": 0.3178999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.735000Z",
"spacegroup": 71
},
{
"id": "mp-1186872",
"created_at": "2022-09-04T14:44:18.371135Z",
"structure_string": "Rb3 Tb1\n1.0\n0.000000 5.134150 5.134150\n5.134150 0.000000 5.134150\n5.134150 5.134150 0.000000\nRb Tb\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tb\n",
"nsites": 4,
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"elements": [
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"Tb"
],
"chemical_system": "Rb-Tb",
"density": 2.548035286432636,
"density_atomic": 0.01477829518100736,
"volume": 270.66721506149673,
"volume_molar": 40.749901705438134,
"formula_full": "Rb3 Tb1",
"formula_reduced": "Rb3Tb",
"formula_anonymous": "AB3",
"energy": -5.00707792,
"energy_per_atom": -1.25176948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -5.00707792,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.832000Z",
"spacegroup": 225
},
{
"id": "mp-1097574",
"created_at": "2022-09-04T14:44:28.202268Z",
"structure_string": "Ba2 Hg1 Ge1\n1.0\n-6.462767 6.606354 9.292899\n6.462767 -6.606354 9.292899\n6.462767 6.606354 -9.292899\nBa Hg Ge\n2 1 1\ndirect\n0.000000 0.220861 0.220861 Ba\n0.000000 0.779139 0.779139 Ba\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
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"elements": [
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"Hg",
"Ge"
],
"chemical_system": "Ba-Ge-Hg",
"density": 0.5732527761637736,
"density_atomic": 0.0025203940325412145,
"volume": 1587.053432263112,
"volume_molar": 238.93647906823963,
"formula_full": "Ba2 Hg1 Ge1",
"formula_reduced": "Ba2HgGe",
"formula_anonymous": "ABC2",
"energy": -5.00219078,
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"energy_above_hull": null,
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"is_magnetic": true,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.902000Z",
"spacegroup": 71
},
{
"id": "mp-1185036",
"created_at": "2022-09-04T14:43:58.977954Z",
"structure_string": "K1 Nd1\n1.0\n3.723056 -0.000276 -0.000005\n-1.861766 3.224007 0.000009\n-0.000009 0.000015 7.246040\nK Nd\n1 1\ndirect\n0.666668 0.333331 0.749998 K\n0.333329 0.666666 0.250000 Nd\n",
"nsites": 2,
"nelements": 2,
"elements": [
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"Nd"
],
"chemical_system": "K-Nd",
"density": 3.500494144466626,
"density_atomic": 0.02299600085176991,
"volume": 86.97164402157638,
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"formula_full": "K1 Nd1",
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"formula_anonymous": "AB",
"energy": -5.00090124,
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"updated_at": "2021-11-28T01:36:09.249000Z",
"spacegroup": 187
},
{
"id": "mp-30009",
"created_at": "2022-09-04T14:46:33.601680Z",
"structure_string": "Kr1 F2\n1.0\n-2.191650 2.191650 3.334101\n2.191650 -2.191650 3.334101\n2.191650 2.191650 -3.334101\nKr F\n1 2\ndirect\n0.000000 0.000000 0.000000 Kr\n0.709593 0.709593 0.000000 F\n0.290407 0.290407 0.000000 F\n",
"nsites": 3,
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"elements": [
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"density": 3.1571609619348173,
"density_atomic": 0.046831720374537034,
"volume": 64.0591457244679,
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"formula_full": "Kr1 F2",
"formula_reduced": "KrF2",
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"energy": -4.98924602,
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"band_gap": 2.92,
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"updated_at": "2021-11-28T01:37:32.953000Z",
"spacegroup": 139
}
]
}