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{
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"results": [
{
"id": "mp-1190454",
"created_at": "2022-09-04T14:41:55.298222Z",
"structure_string": "Ba2 Hg2 As4 O14\n1.0\n5.946996 0.000000 0.000000\n-0.916585 7.570698 0.000000\n-0.132825 -1.634141 7.805747\nBa Hg As O\n2 2 4 14\ndirect\n0.704632 0.273144 0.932585 Ba\n0.295368 0.726856 0.067415 Ba\n0.306111 0.832867 0.599023 Hg\n0.693889 0.167133 0.400977 Hg\n0.807983 0.771073 0.808475 As\n0.192017 0.228927 0.191525 As\n0.785215 0.667490 0.393336 As\n0.214785 0.332510 0.606664 As\n0.947252 0.229620 0.631329 O\n0.052748 0.770380 0.368671 O\n0.782689 0.640358 0.957218 O\n0.217311 0.359642 0.042782 O\n0.780589 0.616475 0.604776 O\n0.219411 0.383525 0.395224 O\n0.591572 0.903347 0.818647 O\n0.408428 0.096653 0.181353 O\n0.584092 0.811843 0.382392 O\n0.415908 0.188157 0.617608 O\n0.282265 0.539065 0.732143 O\n0.717735 0.460935 0.267857 O\n0.069688 0.897341 0.826934 O\n0.930312 0.102659 0.173066 O\n",
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"formula_anonymous": "ABC2D7",
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"spacegroup": 2
},
{
"id": "mp-1193593",
"created_at": "2022-09-04T14:43:53.475955Z",
"structure_string": "Ba4 Hg24\n1.0\n5.640777 0.000000 0.000000\n0.000000 10.505671 0.000000\n0.000000 0.000000 13.982306\nBa Hg\n4 24\ndirect\n0.250000 0.144443 0.818528 Ba\n0.250000 0.355557 0.318528 Ba\n0.750000 0.855557 0.181472 Ba\n0.750000 0.644443 0.681472 Ba\n0.250000 0.887940 0.003843 Hg\n0.250000 0.612060 0.503843 Hg\n0.750000 0.112060 0.996157 Hg\n0.750000 0.387940 0.496157 Hg\n0.250000 0.787610 0.804494 Hg\n0.250000 0.712390 0.304494 Hg\n0.750000 0.212390 0.195506 Hg\n0.750000 0.287610 0.695506 Hg\n0.250000 0.509666 0.852169 Hg\n0.250000 0.990334 0.352169 Hg\n0.750000 0.490334 0.147831 Hg\n0.750000 0.009666 0.647831 Hg\n0.250000 0.401606 0.645140 Hg\n0.250000 0.098394 0.145140 Hg\n0.750000 0.598394 0.354860 Hg\n0.750000 0.901606 0.854860 Hg\n0.250000 0.868797 0.596588 Hg\n0.250000 0.631203 0.096588 Hg\n0.750000 0.131203 0.403412 Hg\n0.750000 0.368797 0.903412 Hg\n0.250000 0.150004 0.541036 Hg\n0.250000 0.349996 0.041036 Hg\n0.750000 0.849996 0.458964 Hg\n0.750000 0.650004 0.958964 Hg\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Ba",
"Hg"
],
"chemical_system": "Ba-Hg",
"density": 10.748633676352057,
"density_atomic": 0.03379220273101383,
"volume": 828.5935138019913,
"volume_molar": 17.821095617637834,
"formula_full": "Ba4 Hg24",
"formula_reduced": "BaHg6",
"formula_anonymous": "AB6",
"energy": -22.75094896,
"energy_per_atom": -0.8125338914285714,
"energy_above_hull": null,
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"energy_uncorrected": -22.75094896,
"band_gap": 0.0,
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"total_magnetization": 0.0123039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.934000Z",
"spacegroup": 62
},
{
"id": "mp-867770",
"created_at": "2022-09-04T14:43:13.954682Z",
"structure_string": "Ba2 Hg6\n1.0\n3.708772 -6.423781 0.000000\n3.708772 6.423781 0.000000\n0.000000 0.000000 5.353782\nBa Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.148160 0.296320 0.250000 Hg\n0.703680 0.851840 0.250000 Hg\n0.148160 0.851840 0.250000 Hg\n0.851840 0.703680 0.750000 Hg\n0.296320 0.148160 0.750000 Hg\n0.851840 0.148160 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"Hg"
],
"chemical_system": "Ba-Hg",
"density": 9.622080626508689,
"density_atomic": 0.03136017272803383,
"volume": 255.10063574517724,
"volume_molar": 19.20314920528681,
"formula_full": "Ba2 Hg6",
"formula_reduced": "BaHg3",
"formula_anonymous": "AB3",
"energy": -9.16936091,
"energy_per_atom": -1.14617011375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -9.16936091,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 1.91e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.152000Z",
"spacegroup": 194
},
{
"id": "mp-1093549",
"created_at": "2022-09-04T14:47:12.013538Z",
"structure_string": "Ba1 Hg2 Sb1\n1.0\n-5.880127 7.010871 9.789373\n5.880127 -7.010871 9.789373\n5.880127 7.010871 -9.789373\nBa Hg Sb\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.228019 0.228019 Hg\n0.000000 0.771981 0.771981 Hg\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Hg",
"Sb"
],
"chemical_system": "Ba-Hg-Sb",
"density": 0.6791960306576301,
"density_atomic": 0.0024779152080397866,
"volume": 1614.260240633615,
"volume_molar": 243.0325598091775,
"formula_full": "Ba1 Hg2 Sb1",
"formula_reduced": "BaHg2Sb",
"formula_anonymous": "ABC2",
"energy": -4.04515391,
"energy_per_atom": -1.0112884775,
"energy_above_hull": null,
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"energy_uncorrected": -3.85315391,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0012678,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.673000Z",
"spacegroup": 71
},
{
"id": "mp-864618",
"created_at": "2022-09-04T14:40:34.716290Z",
"structure_string": "Ba1 Hg2 Pb1\n1.0\n0.000000 3.992734 3.992734\n3.992734 0.000000 3.992734\n3.992734 3.992734 0.000000\nBa Hg Pb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Hg",
"Pb"
],
"chemical_system": "Ba-Hg-Pb",
"density": 9.726938894497364,
"density_atomic": 0.031420917441743135,
"volume": 127.3037303069306,
"volume_molar": 19.166024579535353,
"formula_full": "Ba1 Hg2 Pb1",
"formula_reduced": "BaHg2Pb",
"formula_anonymous": "ABC2",
"energy": -7.97262961,
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"energy_uncorrected": -7.97262961,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0038408,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.388000Z",
"spacegroup": 225
},
{
"id": "mp-555736",
"created_at": "2022-09-04T14:41:50.405824Z",
"structure_string": "Ba4 Hg8 Cl8 O8\n1.0\n12.133525 0.000000 0.000000\n0.000000 12.133525 0.000000\n0.000000 0.000000 4.375394\nBa Hg Cl O\n4 8 8 8\ndirect\n0.636048 0.136048 0.000000 Ba\n0.363952 0.863952 0.000000 Ba\n0.136048 0.363952 0.000000 Ba\n0.863952 0.636048 0.000000 Ba\n0.672900 0.422234 0.500000 Hg\n0.327100 0.577766 0.500000 Hg\n0.172900 0.077766 0.500000 Hg\n0.577766 0.672900 0.500000 Hg\n0.827100 0.922234 0.500000 Hg\n0.077766 0.827100 0.500000 Hg\n0.922234 0.172900 0.500000 Hg\n0.422234 0.327100 0.500000 Hg\n0.500000 0.000000 0.500000 Cl\n0.327446 0.172554 0.000000 Cl\n0.672554 0.827446 0.000000 Cl\n0.827446 0.327446 0.000000 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.172554 0.672554 0.000000 Cl\n0.000000 0.500000 0.500000 Cl\n0.586350 0.271218 0.500000 O\n0.413650 0.728782 0.500000 O\n0.271218 0.413650 0.500000 O\n0.913650 0.771218 0.500000 O\n0.228782 0.913650 0.500000 O\n0.086350 0.228782 0.500000 O\n0.771218 0.086350 0.500000 O\n0.728782 0.586350 0.500000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ba",
"Hg",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Hg-O",
"density": 6.613858339360985,
"density_atomic": 0.04346772249912953,
"volume": 644.1561321866062,
"volume_molar": 13.854281783731821,
"formula_full": "Ba4 Hg8 Cl8 O8",
"formula_reduced": "BaHg2(ClO)2",
"formula_anonymous": "AB2C2D2",
"energy": -110.99317607,
"energy_per_atom": -3.9640420025000003,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -100.58517607,
"band_gap": 1.6109999999999998,
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"updated_at": "2021-11-28T01:35:27.603000Z",
"spacegroup": 127
},
{
"id": "mp-1093631",
"created_at": "2022-09-04T14:41:17.762349Z",
"structure_string": "Ba1 Hg2 Bi1\n1.0\n-5.992811 6.744829 9.402999\n5.992811 -6.744829 9.402999\n5.992811 6.744829 -9.402999\nBa Hg Bi\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.267672 0.267672 Hg\n0.000000 0.732328 0.732328 Hg\n0.000000 0.500000 0.500000 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Hg",
"Bi"
],
"chemical_system": "Ba-Bi-Hg",
"density": 0.8164414921943298,
"density_atomic": 0.002631068076865408,
"volume": 1520.2951360975444,
"volume_molar": 228.88578265806922,
"formula_full": "Ba1 Hg2 Bi1",
"formula_reduced": "BaHg2Bi",
"formula_anonymous": "ABC2",
"energy": -3.4473748,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:13.913000Z",
"spacegroup": 71
},
{
"id": "mp-1183299",
"created_at": "2022-09-04T14:45:10.498405Z",
"structure_string": "Ba1 Hg2 Bi1\n1.0\n0.000000 4.024854 4.024854\n4.024854 0.000000 4.024854\n4.024854 4.024854 0.000000\nBa Hg Bi\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 4,
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"density": 9.518589215581933,
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"volume": 130.40084001727521,
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"formula_full": "Ba1 Hg2 Bi1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:52.463000Z",
"spacegroup": 225
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{
"id": "mp-11267",
"created_at": "2022-09-04T14:39:12.634534Z",
"structure_string": "Ba1 Hg2\n1.0\n2.614843 -4.529040 0.000000\n2.614843 4.529040 0.000000\n0.000000 0.000000 4.346182\nBa Hg\n1 2\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.000000 Hg\n0.333333 0.666667 0.000000 Hg\n",
"nsites": 3,
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"elements": [
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"volume": 102.94130722912706,
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"energy": -4.04367412,
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"updated_at": "2021-11-28T01:34:36.135000Z",
"spacegroup": 191
},
{
"id": "mp-1600",
"created_at": "2022-09-04T14:47:15.109247Z",
"structure_string": "Ba3 Hg33\n1.0\n10.157892 0.000000 0.000000\n0.000000 10.157892 0.000000\n0.000000 0.000000 10.157892\nBa Hg\n3 33\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Hg\n0.152774 0.152774 0.152774 Hg\n0.152774 0.847226 0.152774 Hg\n0.152774 0.152774 0.847226 Hg\n0.847226 0.152774 0.152774 Hg\n0.847226 0.847226 0.152774 Hg\n0.152774 0.847226 0.847226 Hg\n0.847226 0.152774 0.847226 Hg\n0.847226 0.847226 0.847226 Hg\n0.344159 0.344159 0.000000 Hg\n0.344159 0.000000 0.344159 Hg\n0.344159 0.000000 0.655841 Hg\n0.000000 0.344159 0.655841 Hg\n0.000000 0.344159 0.344159 Hg\n0.655841 0.344159 0.000000 Hg\n0.344159 0.655841 0.000000 Hg\n0.655841 0.000000 0.344159 Hg\n0.000000 0.655841 0.655841 Hg\n0.655841 0.000000 0.655841 Hg\n0.000000 0.655841 0.344159 Hg\n0.655841 0.655841 0.000000 Hg\n0.266021 0.266021 0.500000 Hg\n0.266021 0.500000 0.266021 Hg\n0.266021 0.500000 0.733979 Hg\n0.500000 0.266021 0.733979 Hg\n0.500000 0.266021 0.266021 Hg\n0.733979 0.266021 0.500000 Hg\n0.266021 0.733979 0.500000 Hg\n0.733979 0.500000 0.266021 Hg\n0.500000 0.733979 0.733979 Hg\n0.733979 0.500000 0.733979 Hg\n0.500000 0.733979 0.266021 Hg\n0.733979 0.733979 0.500000 Hg\n",
"nsites": 36,
"nelements": 2,
"elements": [
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"Hg"
],
"chemical_system": "Ba-Hg",
"density": 11.139950959472307,
"density_atomic": 0.03434723074060282,
"volume": 1048.1194327391115,
"volume_molar": 17.53311877012856,
"formula_full": "Ba3 Hg33",
"formula_reduced": "BaHg11",
"formula_anonymous": "AB11",
"energy": -20.860064380000004,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:59.581000Z",
"spacegroup": 221
},
{
"id": "mp-2197",
"created_at": "2022-09-04T14:40:56.348301Z",
"structure_string": "Ba1 Hg1\n1.0\n4.221566 0.000000 0.000000\n0.000000 4.221566 0.000000\n0.000000 0.000000 4.221566\nBa Hg\n1 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 2,
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"elements": [
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],
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"density": 7.458274923604161,
"density_atomic": 0.02658332160397026,
"volume": 75.23514291386735,
"volume_molar": 22.653831036301288,
"formula_full": "Ba1 Hg1",
"formula_reduced": "BaHg",
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"updated_at": "2021-11-28T01:35:01.628000Z",
"spacegroup": 221
},
{
"id": "mp-1522542",
"created_at": "2022-09-04T14:48:22.924487Z",
"structure_string": "Ba1 Hf1 Zr1 Sn1 O6\n1.0\n0.000000 -4.200266 -4.200266\n4.200266 0.000000 -4.200266\n4.200266 -4.200266 0.000000\nBa Hf Zr Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.250000 0.250000 0.250000 Sn\n0.751840 0.248160 0.248160 O\n0.248160 0.751840 0.751840 O\n0.751840 0.248160 0.751840 O\n0.248160 0.751840 0.248160 O\n0.751840 0.751840 0.248160 O\n0.248160 0.248160 0.751840 O\n",
"nsites": 10,
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"elements": [
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"Zr",
"Sn",
"O"
],
"chemical_system": "Ba-Hf-O-Sn-Zr",
"density": 6.966308371738099,
"density_atomic": 0.06747449141994158,
"volume": 148.20415522308886,
"volume_molar": 8.925062839703303,
"formula_full": "Ba1 Hf1 Zr1 Sn1 O6",
"formula_reduced": "BaHfZrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -86.50415247,
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"updated_at": "2021-11-28T01:39:15.220000Z",
"spacegroup": 216
}
]
}