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{
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"results": [
{
"id": "mp-1095980",
"created_at": "2022-09-04T14:40:41.770689Z",
"structure_string": "Ba1 Ca1 Tl2\n1.0\n-6.102037 7.202599 10.178816\n6.102037 -7.202599 10.178816\n6.102037 7.202599 -10.178816\nBa Ca Tl\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 0.243561 0.243561 Tl\n0.000000 0.756439 0.756439 Tl\n",
"nsites": 4,
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"elements": [
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"Ca",
"Tl"
],
"chemical_system": "Ba-Ca-Tl",
"density": 0.5439419355610746,
"density_atomic": 0.002235314643253034,
"volume": 1789.4572525051035,
"volume_molar": 269.4090864647149,
"formula_full": "Ba1 Ca1 Tl2",
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"updated_at": "2021-11-28T01:35:06.581000Z",
"spacegroup": 71
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{
"id": "mp-1096314",
"created_at": "2022-09-04T14:46:30.990262Z",
"structure_string": "La2 Ag1 Pb1\n1.0\n-5.871692 7.335971 10.454955\n5.871692 -7.335971 10.454955\n5.871692 7.335971 -10.454955\nLa Ag Pb\n2 1 1\ndirect\n0.000000 0.246225 0.246225 La\n0.000000 0.753775 0.753775 La\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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"Pb"
],
"chemical_system": "Ag-La-Pb",
"density": 0.5465277726003354,
"density_atomic": 0.0022205316091815155,
"volume": 1801.3704391600145,
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"formula_full": "La2 Ag1 Pb1",
"formula_reduced": "La2AgPb",
"formula_anonymous": "ABC2",
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"energy_above_hull": null,
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"energy_uncorrected": -9.60053618,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.9999854,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.948000Z",
"spacegroup": 71
},
{
"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,
"nelements": 3,
"elements": [
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"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,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1.21157118,
"band_gap": 0.0318,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9997771,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.681000Z",
"spacegroup": 71
},
{
"id": "mp-1095766",
"created_at": "2022-09-04T14:46:16.814372Z",
"structure_string": "Sr1 Mg1 Cd2\n1.0\n-6.776225 6.940191 9.586307\n6.776225 -6.940191 9.586307\n6.776225 6.940191 -9.586307\nSr Mg Cd\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Mg\n0.765423 0.000000 0.765423 Cd\n0.234577 0.000000 0.234577 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg-Sr",
"density": 0.3100860776937939,
"density_atomic": 0.0022181424134245,
"volume": 1803.3107233293294,
"volume_molar": 271.494775247666,
"formula_full": "Sr1 Mg1 Cd2",
"formula_reduced": "SrMgCd2",
"formula_anonymous": "ABC2",
"energy": -1.09800768,
"energy_per_atom": -0.27450192,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1.09800768,
"band_gap": 0.2513000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001392,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.541000Z",
"spacegroup": 71
},
{
"id": "mp-1096236",
"created_at": "2022-09-04T14:41:22.901171Z",
"structure_string": "Ba2 Ga1 Hg1\n1.0\n-6.824689 6.919959 9.552362\n6.824689 -6.919959 9.552362\n6.824689 6.919959 -9.552362\nBa Ga Hg\n2 1 1\ndirect\n0.231248 0.000000 0.231248 Ba\n0.768752 0.000000 0.768752 Ba\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ga",
"Hg"
],
"chemical_system": "Ba-Ga-Hg",
"density": 0.5014898550690652,
"density_atomic": 0.0022166791735878113,
"volume": 1804.5010968031927,
"volume_molar": 271.6739901630803,
"formula_full": "Ba2 Ga1 Hg1",
"formula_reduced": "Ba2GaHg",
"formula_anonymous": "ABC2",
"energy": -3.2186426,
"energy_per_atom": -0.80466065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -3.2186426,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6378864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.568000Z",
"spacegroup": 71
},
{
"id": "mp-1097521",
"created_at": "2022-09-04T14:45:22.026942Z",
"structure_string": "Ca2 Tl1 Ga1\n1.0\n-6.054758 7.338699 10.157767\n6.054758 -7.338699 10.157767\n6.054758 7.338699 -10.157767\nCa Tl Ga\n2 1 1\ndirect\n0.000000 0.241451 0.241451 Ca\n0.000000 0.758549 0.758549 Ca\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
"Ca",
"Tl",
"Ga"
],
"chemical_system": "Ca-Ga-Tl",
"density": 0.325836650243054,
"density_atomic": 0.002215572103730671,
"volume": 1805.4027640376207,
"volume_molar": 271.80973933819047,
"formula_full": "Ca2 Tl1 Ga1",
"formula_reduced": "Ca2TlGa",
"formula_anonymous": "ABC2",
"energy": -4.1498721,
"energy_per_atom": -1.037468025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.1498721,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1055238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.717000Z",
"spacegroup": 71
},
{
"id": "mp-1093874",
"created_at": "2022-09-04T14:39:25.058330Z",
"structure_string": "Cs2 Hg1 Se1\n1.0\n-6.697850 7.178748 9.387621\n6.697850 -7.178748 9.387621\n6.697850 7.178748 -9.387621\nCs Hg Se\n2 1 1\ndirect\n0.786125 0.000000 0.786125 Cs\n0.213875 0.000000 0.213875 Cs\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Se\n",
"nsites": 4,
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"elements": [
"Cs",
"Hg",
"Se"
],
"chemical_system": "Cs-Hg-Se",
"density": 0.5015721724843325,
"density_atomic": 0.002215441704014194,
"volume": 1805.509029080899,
"volume_molar": 271.8257379144027,
"formula_full": "Cs2 Hg1 Se1",
"formula_reduced": "Cs2HgSe",
"formula_anonymous": "ABC2",
"energy": -6.833578360000001,
"energy_per_atom": -1.7083945900000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.36157836,
"band_gap": 0.8032000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.720000Z",
"spacegroup": 71
},
{
"id": "mp-1207287",
"created_at": "2022-09-04T14:48:18.347980Z",
"structure_string": "Nd2 As3 Au1\n1.0\n8.468697 0.000000 0.000000\n0.000000 8.468697 0.000000\n0.000000 0.000000 37.876121\nNd As Au\n2 3 1\ndirect\n0.500000 0.500000 0.243207 Nd\n0.500000 0.500000 0.756793 Nd\n0.500000 0.500000 0.691194 As\n0.500000 0.500000 0.308806 As\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.500000 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"As",
"Au"
],
"chemical_system": "As-Au-Nd",
"density": 0.43415067355570836,
"density_atomic": 0.0022087805324061973,
"volume": 2716.4310405541883,
"volume_molar": 272.64550151750984,
"formula_full": "Nd2 As3 Au1",
"formula_reduced": "Nd2As3Au",
"formula_anonymous": "AB2C3",
"energy": -13.2072477,
"energy_per_atom": -2.20120795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -13.2072477,
"band_gap": 0.1190999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9446314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:56.406000Z",
"spacegroup": 123
},
{
"id": "mp-1096191",
"created_at": "2022-09-04T14:41:23.447638Z",
"structure_string": "Sr2 Tl1 Zn1\n1.0\n-6.678886 6.935095 9.774679\n6.678886 -6.935095 9.774679\n6.678886 6.935095 -9.774679\nSr Tl Zn\n2 1 1\ndirect\n0.000000 0.259326 0.259326 Sr\n0.000000 0.740674 0.740674 Sr\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Tl",
"Zn"
],
"chemical_system": "Sr-Tl-Zn",
"density": 0.4080578054107514,
"density_atomic": 0.0022087219675960184,
"volume": 1811.002044930814,
"volume_molar": 272.65273078053013,
"formula_full": "Sr2 Tl1 Zn1",
"formula_reduced": "Sr2TlZn",
"formula_anonymous": "ABC2",
"energy": -2.46536251,
"energy_per_atom": -0.6163406275,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -2.46536251,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.9995963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.104000Z",
"spacegroup": 71
},
{
"id": "mp-1093547",
"created_at": "2022-09-04T14:41:05.888961Z",
"structure_string": "Ba2 Ag1 Hg1\n1.0\n-6.749469 7.046744 9.541310\n6.749469 -7.046744 9.541310\n6.749469 7.046744 -9.541310\nBa Ag Hg\n2 1 1\ndirect\n0.764543 0.000000 0.764543 Ba\n0.235457 0.000000 0.235457 Ba\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Hg"
],
"chemical_system": "Ag-Ba-Hg",
"density": 0.5334271621972856,
"density_atomic": 0.002203605726012615,
"volume": 1815.2067553563352,
"volume_molar": 273.28576473146836,
"formula_full": "Ba2 Ag1 Hg1",
"formula_reduced": "Ba2AgHg",
"formula_anonymous": "ABC2",
"energy": -3.21890947,
"energy_per_atom": -0.8047273675,
"energy_above_hull": null,
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"energy_uncorrected": -3.21890947,
"band_gap": 0.1757000000000002,
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"total_magnetization": 1.0056708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.585000Z",
"spacegroup": 71
},
{
"id": "mp-1093734",
"created_at": "2022-09-04T14:42:14.199620Z",
"structure_string": "Sr2 Li1 Pb1\n1.0\n-6.752733 6.890438 9.769051\n6.752733 -6.890438 9.769051\n6.752733 6.890438 -9.769051\nSr Li Pb\n2 1 1\ndirect\n0.739434 0.000000 0.739434 Sr\n0.260566 0.000000 0.260566 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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"Li",
"Pb"
],
"chemical_system": "Li-Pb-Sr",
"density": 0.3556190994494182,
"density_atomic": 0.0021999925775206515,
"volume": 1818.1879524829676,
"volume_molar": 273.73459444971553,
"formula_full": "Sr2 Li1 Pb1",
"formula_reduced": "Sr2LiPb",
"formula_anonymous": "ABC2",
"energy": -4.58924092,
"energy_per_atom": -1.14731023,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -4.58924092,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:36.552000Z",
"spacegroup": 71
},
{
"id": "mp-1096164",
"created_at": "2022-09-04T14:47:13.417829Z",
"structure_string": "K1 Rb1 Hg2\n1.0\n-6.580816 7.442841 9.302626\n6.580816 -7.442841 9.302626\n6.580816 7.442841 -9.302626\nK Rb Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 Rb\n0.246586 0.000000 0.246586 Hg\n0.753414 0.000000 0.753414 Hg\n",
"nsites": 4,
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"elements": [
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"Rb",
"Hg"
],
"chemical_system": "Hg-K-Rb",
"density": 0.47900617871118706,
"density_atomic": 0.0021947039714458024,
"volume": 1822.5692631179436,
"volume_molar": 274.39421618364327,
"formula_full": "K1 Rb1 Hg2",
"formula_reduced": "KRbHg2",
"formula_anonymous": "ABC2",
"energy": -1.45662428,
"energy_per_atom": -0.36415607,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1.45662428,
"band_gap": 0.1083999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.367000Z",
"spacegroup": 71
}
]
}