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{
"id": "mp-1095737",
"created_at": "2022-09-04T14:44:10.097372Z",
"structure_string": "Li1 La1 Zn2\n1.0\n-5.817550 5.894106 8.302496\n5.817550 -5.894106 8.302496\n5.817550 5.894106 -8.302496\nLi La Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 La\n0.000000 0.238160 0.238160 Zn\n0.000000 0.761840 0.761840 Zn\n",
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"density": 0.4034370262741985,
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"formula_full": "Li1 La1 Zn2",
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{
"id": "mp-1097591",
"created_at": "2022-09-04T14:43:17.155919Z",
"structure_string": "Mg2 In1 Ag1\n1.0\n-5.547087 5.964026 8.437897\n5.547087 -5.964026 8.437897\n5.547087 5.964026 -8.437897\nMg In Ag\n2 1 1\ndirect\n0.000000 0.237919 0.237919 Mg\n0.000000 0.762081 0.762081 Mg\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ag\n",
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"elements": [
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"chemical_system": "Ag-In-Mg",
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"energy_uncorrected": -4.29273541,
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"updated_at": "2021-11-28T01:36:10.083000Z",
"spacegroup": 71
},
{
"id": "mp-1096012",
"created_at": "2022-09-04T14:40:37.475012Z",
"structure_string": "Ca2 Cd1 Hg1\n1.0\n-6.464141 6.846135 9.139241\n6.464141 -6.846135 9.139241\n6.464141 6.846135 -9.139241\nCa Cd Hg\n2 1 1\ndirect\n0.251680 0.000000 0.251680 Ca\n0.748320 0.000000 0.748320 Ca\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Cd",
"Hg"
],
"chemical_system": "Ca-Cd-Hg",
"density": 0.4035419693735034,
"density_atomic": 0.00247248457280391,
"volume": 1617.8058476068945,
"volume_molar": 243.56636341599568,
"formula_full": "Ca2 Cd1 Hg1",
"formula_reduced": "Ca2CdHg",
"formula_anonymous": "ABC2",
"energy": -1.42465064,
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"energy_above_hull": null,
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"energy_uncorrected": -1.42465064,
"band_gap": 0.3688,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.285000Z",
"spacegroup": 71
},
{
"id": "mp-1097661",
"created_at": "2022-09-04T14:44:58.974930Z",
"structure_string": "Li1 Y1 Cd2\n1.0\n-5.867786 6.314595 8.886582\n5.867786 -6.314595 8.886582\n5.867786 6.314595 -8.886582\nLi Y Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Y\n0.000000 0.236450 0.236450 Cd\n0.000000 0.763550 0.763550 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Y",
"Cd"
],
"chemical_system": "Cd-Li-Y",
"density": 0.40428847376284155,
"density_atomic": 0.0030370048072792507,
"volume": 1317.0871479730927,
"volume_molar": 198.29210495702281,
"formula_full": "Li1 Y1 Cd2",
"formula_reduced": "LiYCd2",
"formula_anonymous": "ABC2",
"energy": -4.69654496,
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"band_gap": 0.0977999999999998,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.109000Z",
"spacegroup": 71
},
{
"id": "mp-1096690",
"created_at": "2022-09-04T14:40:09.760218Z",
"structure_string": "Li1 Ca2 Pt1\n1.0\n-5.879151 5.927833 8.307931\n5.879151 -5.927833 8.307931\n5.879151 5.927833 -8.307931\nLi Ca Pt\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.285199 0.000000 0.285199 Ca\n0.714801 0.000000 0.714801 Ca\n0.500000 0.000000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ca",
"Pt"
],
"chemical_system": "Ca-Li-Pt",
"density": 0.40458839221013604,
"density_atomic": 0.003453794902695113,
"volume": 1158.146361522123,
"volume_molar": 174.3630102442018,
"formula_full": "Li1 Ca2 Pt1",
"formula_reduced": "LiCa2Pt",
"formula_anonymous": "ABC2",
"energy": -8.17443575,
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"energy_uncorrected": -8.17443575,
"band_gap": 0.7912000000000001,
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"total_magnetization": 0.000383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.435000Z",
"spacegroup": 71
},
{
"id": "mp-1097523",
"created_at": "2022-09-04T14:46:38.093674Z",
"structure_string": "Mg2 In1 Pd1\n1.0\n-5.586519 5.924461 8.361275\n5.586519 -5.924461 8.361275\n5.586519 5.924461 -8.361275\nMg In Pd\n2 1 1\ndirect\n0.000000 0.221316 0.221316 Mg\n0.000000 0.778684 0.778684 Mg\n0.000000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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"In",
"Pd"
],
"chemical_system": "In-Mg-Pd",
"density": 0.40480482203261164,
"density_atomic": 0.003613577450193569,
"volume": 1106.9362854768012,
"volume_molar": 166.65315308732104,
"formula_full": "Mg2 In1 Pd1",
"formula_reduced": "Mg2InPd",
"formula_anonymous": "ABC2",
"energy": -6.17615674,
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"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -6.17615674,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.8218831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.988000Z",
"spacegroup": 71
},
{
"id": "mp-1096344",
"created_at": "2022-09-04T14:40:32.523877Z",
"structure_string": "Na2 In1 Bi1\n1.0\n-6.406248 6.458038 9.116810\n6.406248 -6.458038 9.116810\n6.406248 6.458038 -9.116810\nNa In Bi\n2 1 1\ndirect\n0.000000 0.252023 0.252023 Na\n0.000000 0.747977 0.747977 Na\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 Bi\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"In",
"Bi"
],
"chemical_system": "Bi-In-Na",
"density": 0.40698917295340686,
"density_atomic": 0.002651262644508151,
"volume": 1508.7151053425941,
"volume_molar": 227.14236827778325,
"formula_full": "Na2 In1 Bi1",
"formula_reduced": "Na2InBi",
"formula_anonymous": "ABC2",
"energy": -5.62040804,
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"formation_energy": null,
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"band_gap": 0.0541,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.140000Z",
"spacegroup": 71
},
{
"id": "mp-1093966",
"created_at": "2022-09-04T14:45:53.426655Z",
"structure_string": "Mg1 Ti1 Co2\n1.0\n-4.598137 5.488876 7.675528\n4.598137 -5.488876 7.675528\n4.598137 5.488876 -7.675528\nMg Ti Co\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Ti\n0.000000 0.287850 0.287850 Co\n0.000000 0.712150 0.712150 Co\n",
"nsites": 4,
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"elements": [
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"Ti",
"Co"
],
"chemical_system": "Co-Mg-Ti",
"density": 0.4072460323038061,
"density_atomic": 0.005162099997442741,
"volume": 774.8784413284448,
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"formula_full": "Mg1 Ti1 Co2",
"formula_reduced": "MgTiCo2",
"formula_anonymous": "ABC2",
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.118000Z",
"spacegroup": 71
},
{
"id": "mp-1182197",
"created_at": "2022-09-04T14:45:55.237054Z",
"structure_string": "Nd4 Mn4 O12\n1.0\n14.392943 0.000000 0.000000\n0.000000 14.078227 0.000000\n0.000000 0.736223 19.895749\nNd Mn O\n4 4 12\ndirect\n0.517957 0.444517 0.746592 Nd\n0.482043 0.555483 0.253408 Nd\n0.017957 0.055483 0.253408 Nd\n0.982043 0.944517 0.746592 Nd\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.038933 0.173863 0.210243 O\n0.725110 0.299288 0.044134 O\n0.461067 0.673863 0.210243 O\n0.356848 0.254213 0.517090 O\n0.961067 0.826137 0.789757 O\n0.143152 0.754213 0.517090 O\n0.774890 0.799288 0.044134 O\n0.274890 0.700712 0.955866 O\n0.643152 0.745787 0.482910 O\n0.538933 0.326137 0.789757 O\n0.225110 0.200712 0.955866 O\n0.856848 0.245787 0.482910 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Nd-O",
"density": 0.40725035426490375,
"density_atomic": 0.004961033198513596,
"volume": 4031.418295284199,
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"formula_full": "Nd4 Mn4 O12",
"formula_reduced": "NdMnO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:13.663000Z",
"spacegroup": 14
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{
"id": "mp-1147708",
"created_at": "2022-09-04T14:40:21.219456Z",
"structure_string": "P4 S6\n1.0\n4.688375 0.000000 0.000000\n0.000000 10.652686 0.000000\n0.000000 0.000000 25.806306\nP S\n4 6\ndirect\n0.667374 0.852580 0.475357 P\n0.167374 0.647420 0.524643 P\n0.167374 0.352580 0.524643 P\n0.667374 0.147420 0.475357 P\n0.981464 0.717227 0.453965 S\n0.481464 0.782773 0.546035 S\n0.481464 0.217227 0.546035 S\n0.981464 0.282773 0.453965 S\n0.911434 0.000000 0.511075 S\n0.411434 0.500000 0.488925 S\n",
"nsites": 10,
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"elements": [
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"density": 0.4074932780765339,
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"volume": 1288.8646430305391,
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"formula_full": "P4 S6",
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"formula_anonymous": "A2B3",
"energy": -50.95245459,
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"updated_at": "2021-11-28T01:34:53.323000Z",
"spacegroup": 31
},
{
"id": "mp-1096664",
"created_at": "2022-09-04T14:46:26.910956Z",
"structure_string": "Sr2 Zn1 Pb1\n1.0\n-6.784940 6.896298 9.744662\n6.784940 -6.896298 9.744662\n6.784940 6.896298 -9.744662\nSr Zn Pb\n2 1 1\ndirect\n0.000000 0.254968 0.254968 Sr\n0.000000 0.745032 0.745032 Sr\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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"density": 0.40774806032006405,
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"volume": 1823.8486771806959,
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"formula_full": "Sr2 Zn1 Pb1",
"formula_reduced": "Sr2ZnPb",
"formula_anonymous": "ABC2",
"energy": -3.73261368,
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"updated_at": "2021-11-28T01:37:36.901000Z",
"spacegroup": 71
},
{
"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,
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"elements": [
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"density": 0.4080578054107514,
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"volume": 1811.002044930814,
"volume_molar": 272.65273078053013,
"formula_full": "Sr2 Tl1 Zn1",
"formula_reduced": "Sr2TlZn",
"formula_anonymous": "ABC2",
"energy": -2.46536251,
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"updated_at": "2021-11-28T01:35:17.104000Z",
"spacegroup": 71
}
]
}