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{
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"results": [
{
"id": "mp-1110924",
"created_at": "2022-09-04T14:48:08.593838Z",
"structure_string": "K3 Sb1 Br6\n1.0\n0.000000 5.933807 5.933807\n5.933807 0.000000 5.933807\n5.933807 5.933807 0.000000\nK Sb Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Sb\n0.763534 0.236466 0.236466 Br\n0.236466 0.236466 0.763534 Br\n0.236466 0.763534 0.763534 Br\n0.236466 0.763534 0.236466 Br\n0.763534 0.236466 0.763534 Br\n0.763534 0.763534 0.236466 Br\n",
"nsites": 10,
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"elements": [
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"density": 2.8551759092173583,
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"volume": 417.859466425951,
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"formula_full": "K3 Sb1 Br6",
"formula_reduced": "K3SbBr6",
"formula_anonymous": "AB3C6",
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"updated_at": "2021-11-28T01:38:25.475000Z",
"spacegroup": 225
},
{
"id": "mp-1023266",
"created_at": "2022-09-04T14:42:08.811285Z",
"structure_string": "Mg12 Al2 Ga2\n1.0\n5.129335 0.000000 0.000000\n0.000000 6.150632 0.000000\n0.000000 0.000000 10.738312\nMg Al Ga\n12 2 2\ndirect\n0.000000 0.251765 0.084551 Mg\n0.000000 0.748235 0.084551 Mg\n0.000000 0.000000 0.332993 Mg\n0.500000 0.747517 0.415207 Mg\n0.500000 0.252483 0.415207 Mg\n0.500000 0.000000 0.166920 Mg\n0.000000 0.751765 0.584551 Mg\n0.000000 0.248235 0.584551 Mg\n0.000000 0.500000 0.832993 Mg\n0.500000 0.247517 0.915207 Mg\n0.500000 0.752483 0.915207 Mg\n0.500000 0.500000 0.666920 Mg\n0.000000 0.500000 0.333621 Al\n0.000000 0.000000 0.833621 Al\n0.500000 0.500000 0.166950 Ga\n0.500000 0.000000 0.666950 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Al",
"Ga"
],
"chemical_system": "Al-Ga-Mg",
"density": 2.3775839556617195,
"density_atomic": 0.047228391757512825,
"volume": 338.7792682450342,
"volume_molar": 12.751102749633713,
"formula_full": "Mg12 Al2 Ga2",
"formula_reduced": "Mg6AlGa",
"formula_anonymous": "ABC6",
"energy": -32.93719182,
"energy_per_atom": -2.05857448875,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.075000Z",
"spacegroup": 38
},
{
"id": "mp-1112196",
"created_at": "2022-09-04T14:48:08.306271Z",
"structure_string": "K2 Hg1 Sb1 Cl6\n1.0\n0.000000 5.520333 5.520333\n5.520333 0.000000 5.520333\n5.520333 5.520333 0.000000\nK Hg Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n0.761136 0.238864 0.238864 Cl\n0.238864 0.238864 0.761136 Cl\n0.238864 0.761136 0.761136 Cl\n0.238864 0.761136 0.238864 Cl\n0.761136 0.238864 0.761136 Cl\n0.761136 0.761136 0.238864 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Hg",
"Sb",
"Cl"
],
"chemical_system": "Cl-Hg-K-Sb",
"density": 3.0267124932630436,
"density_atomic": 0.029721736230624695,
"volume": 336.4540995319175,
"volume_molar": 20.261739466602574,
"formula_full": "K2 Hg1 Sb1 Cl6",
"formula_reduced": "K2HgSbCl6",
"formula_anonymous": "ABC2D6",
"energy": -32.93634183,
"energy_per_atom": -3.2936341830000004,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.646000Z",
"spacegroup": 225
},
{
"id": "mp-10729",
"created_at": "2022-09-04T14:47:43.791807Z",
"structure_string": "Pd4 O2\n1.0\n4.542347 0.000000 0.000000\n0.000000 4.542347 0.000000\n0.000000 0.000000 4.542347\nPd O\n4 2\ndirect\n0.250000 0.250000 0.750000 Pd\n0.750000 0.250000 0.250000 Pd\n0.250000 0.750000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pd",
"O"
],
"chemical_system": "O-Pd",
"density": 8.10903117235241,
"density_atomic": 0.0640192123786506,
"volume": 93.72186531305883,
"volume_molar": 9.406771086750028,
"formula_full": "Pd4 O2",
"formula_reduced": "Pd2O",
"formula_anonymous": "AB2",
"energy": -32.93426201,
"energy_per_atom": -5.489043668333333,
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"energy_uncorrected": -31.56026201,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:20.221000Z",
"spacegroup": 224
},
{
"id": "mp-1111722",
"created_at": "2022-09-04T14:45:00.714939Z",
"structure_string": "Rb2 Al1 Au1 Br6\n1.0\n0.000000 5.411482 5.411482\n5.411482 0.000000 5.411482\n5.411482 5.411482 0.000000\nRb Al Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Au\n0.764005 0.235995 0.235995 Br\n0.235995 0.235995 0.764005 Br\n0.235995 0.764005 0.764005 Br\n0.235995 0.764005 0.235995 Br\n0.764005 0.235995 0.764005 Br\n0.764005 0.764005 0.235995 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Al",
"Au",
"Br"
],
"chemical_system": "Al-Au-Br-Rb",
"density": 4.580730633648736,
"density_atomic": 0.0315515972571414,
"volume": 316.941165244387,
"volume_molar": 19.086643097401183,
"formula_full": "Rb2 Al1 Au1 Br6",
"formula_reduced": "Rb2AlAuBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.93393718,
"energy_per_atom": -3.293393718,
"energy_above_hull": null,
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"energy_uncorrected": -29.72993718,
"band_gap": 0.0,
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"total_magnetization": 0.0001723,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.525000Z",
"spacegroup": 225
},
{
"id": "mp-1078250",
"created_at": "2022-09-04T14:46:31.341132Z",
"structure_string": "Cs2 Ag1 Bi1 Br6\n1.0\n0.000000 5.744148 5.744148\n5.744148 0.000000 5.744148\n5.744148 5.744148 0.000000\nCs Ag Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.749194 0.250806 0.250806 Br\n0.250806 0.250806 0.749194 Br\n0.250806 0.749194 0.749194 Br\n0.250806 0.749194 0.250806 Br\n0.749194 0.250806 0.749194 Br\n0.749194 0.749194 0.250806 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Ag",
"Bi",
"Br"
],
"chemical_system": "Ag-Bi-Br-Cs",
"density": 4.652655552917027,
"density_atomic": 0.026381114626953982,
"volume": 379.059040582874,
"volume_molar": 22.827468987406196,
"formula_full": "Cs2 Ag1 Bi1 Br6",
"formula_reduced": "Cs2AgBiBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.93091344,
"energy_per_atom": -3.2930913439999996,
"energy_above_hull": null,
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"energy_uncorrected": -29.726913440000004,
"band_gap": 1.3547,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.106000Z",
"spacegroup": 225
},
{
"id": "mp-1113202",
"created_at": "2022-09-04T14:41:20.405141Z",
"structure_string": "Cs2 Ga1 Hg1 Cl6\n1.0\n0.000000 5.332096 5.332096\n5.332096 0.000000 5.332096\n5.332096 5.332096 0.000000\nCs Ga Hg Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.770951 0.229049 0.229049 Cl\n0.229049 0.229049 0.770951 Cl\n0.229049 0.770951 0.770951 Cl\n0.229049 0.770951 0.229049 Cl\n0.770951 0.229049 0.770951 Cl\n0.770951 0.770951 0.229049 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Ga",
"Hg",
"Cl"
],
"chemical_system": "Cl-Cs-Ga-Hg",
"density": 4.101241664698415,
"density_atomic": 0.032981934476148334,
"volume": 303.196284839864,
"volume_molar": 18.258907052147148,
"formula_full": "Cs2 Ga1 Hg1 Cl6",
"formula_reduced": "Cs2GaHgCl6",
"formula_anonymous": "ABC2D6",
"energy": -32.93075994,
"energy_per_atom": -3.293075994,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.625000Z",
"spacegroup": 225
},
{
"id": "mp-1114025",
"created_at": "2022-09-04T14:44:50.593079Z",
"structure_string": "Rb2 Na1 As1 Br6\n1.0\n0.000000 5.590463 5.590463\n5.590463 0.000000 5.590463\n5.590463 5.590463 0.000000\nRb Na As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 As\n0.761502 0.238498 0.238498 Br\n0.238498 0.238498 0.761502 Br\n0.238498 0.761502 0.761502 Br\n0.238498 0.761502 0.238498 Br\n0.761502 0.238498 0.761502 Br\n0.761502 0.761502 0.238498 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Na",
"As",
"Br"
],
"chemical_system": "As-Br-Na-Rb",
"density": 3.5557782209311966,
"density_atomic": 0.02861716923990038,
"volume": 349.44057241193474,
"volume_molar": 21.043803143196442,
"formula_full": "Rb2 Na1 As1 Br6",
"formula_reduced": "Rb2NaAsBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.93057368,
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"updated_at": "2021-11-28T01:36:39.710000Z",
"spacegroup": 225
},
{
"id": "mp-989651",
"created_at": "2022-09-04T14:43:11.733046Z",
"structure_string": "Hf1 Te1 Se4\n1.0\n3.866784 0.000000 0.000000\n0.000000 6.626862 0.000000\n0.000000 0.044170 6.848596\nHf Te Se\n1 1 4\ndirect\n0.500000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Te\n0.000000 0.764742 0.343347 Se\n0.500000 0.242407 0.182780 Se\n0.500000 0.757593 0.817220 Se\n0.000000 0.235258 0.656653 Se\n",
"nsites": 6,
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"elements": [
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],
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"volume": 175.49283406977645,
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"formula_full": "Hf1 Te1 Se4",
"formula_reduced": "HfTeSe4",
"formula_anonymous": "ABC4",
"energy": -32.92968446,
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"updated_at": "2021-11-28T01:36:10.416000Z",
"spacegroup": 10
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{
"id": "mp-1234733",
"created_at": "2022-09-04T14:40:57.146066Z",
"structure_string": "Mg1 Co2 N2\n1.0\n3.920791 0.440993 -0.118918\n0.474172 3.713265 -0.330274\n-0.118782 -0.334032 3.501731\nMg Co N\n1 2 2\ndirect\n0.948475 0.053580 0.734378 Mg\n0.565640 0.715024 0.017913 Co\n0.344773 0.376496 0.439055 Co\n0.471710 0.877130 0.535385 N\n0.101127 0.561195 0.976668 N\n",
"nsites": 5,
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"elements": [
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"density": 5.674625509940378,
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"volume": 49.80037745946096,
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"formula_full": "Mg1 Co2 N2",
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"energy": -32.92908322,
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"updated_at": "2021-11-28T01:35:00.302000Z",
"spacegroup": 1
},
{
"id": "mp-974740",
"created_at": "2022-09-04T14:45:00.233852Z",
"structure_string": "Nd1 Bi1 O3\n1.0\n4.435676 0.000000 0.000000\n0.000000 4.435676 0.000000\n0.000000 0.000000 4.435676\nNd Bi O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Bi\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 7.6340126024891735,
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"volume": 87.2729081436746,
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"formula_full": "Nd1 Bi1 O3",
"formula_reduced": "NdBiO3",
"formula_anonymous": "ABC3",
"energy": -32.929058999999995,
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"updated_at": "2021-11-28T01:36:46.353000Z",
"spacegroup": 221
},
{
"id": "mp-1390540",
"created_at": "2022-09-04T14:40:10.177780Z",
"structure_string": "Ca2 Ag1 W1 O6\n1.0\n-5.543943 0.000000 0.000000\n-0.004624 -5.803266 0.000000\n2.772507 2.672708 4.344256\nCa Ag W O\n2 1 1 6\ndirect\n0.766141 0.661246 0.444532 Ca\n0.274306 0.147938 0.443039 Ca\n0.502233 0.485290 0.988405 Ag\n0.984685 0.019917 0.018090 W\n0.189096 0.282229 0.925000 O\n0.730403 0.816573 0.147365 O\n0.319607 0.808297 0.922392 O\n0.055751 0.856566 0.614388 O\n0.887549 0.267785 0.438875 O\n0.626370 0.298814 0.180513 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ag-Ca-O-W",
"density": 5.558516861479126,
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"volume": 139.7676436689232,
"volume_molar": 8.417004238677785,
"formula_full": "Ca2 Ag1 W1 O6",
"formula_reduced": "Ca2AgWO6",
"formula_anonymous": "ABC2D6",
"energy": -32.92896352,
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"updated_at": "2021-11-28T01:34:48.385000Z",
"spacegroup": 1
}
]
}