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{
"id": "mp-1097083",
"created_at": "2022-09-04T14:46:11.260653Z",
"structure_string": "Sc2 Zn1 Ag1\n1.0\n-5.516281 5.845684 8.265413\n5.516281 -5.845684 8.265413\n5.516281 5.845684 -8.265413\nSc Zn Ag\n2 1 1\ndirect\n0.000000 0.250194 0.250194 Sc\n0.000000 0.749806 0.749806 Sc\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ag\n",
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{
"id": "mp-1093582",
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"spacegroup": 71
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{
"id": "mp-1096035",
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"structure_string": "Ca2 Tl1 Ag1\n1.0\n-6.243514 6.634311 9.606341\n6.243514 -6.634311 9.606341\n6.243514 6.634311 -9.606341\nCa Tl Ag\n2 1 1\ndirect\n0.000000 0.239583 0.239583 Ca\n0.000000 0.760417 0.760417 Ca\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ag\n",
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"chemical_system": "Ag-Ca-Tl",
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"density_atomic": 0.0025131423280925222,
"volume": 1591.6328953147688,
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"formula_full": "Ca2 Tl1 Ag1",
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"updated_at": "2021-11-28T01:34:52.934000Z",
"spacegroup": 71
},
{
"id": "mp-1096062",
"created_at": "2022-09-04T14:44:40.268029Z",
"structure_string": "La1 Zn2 Cd1\n1.0\n-5.863676 6.840634 9.660962\n5.863676 -6.840634 9.660962\n5.863676 6.840634 -9.660962\nLa Zn Cd\n1 2 1\ndirect\n0.000000 0.500000 0.500000 La\n0.000000 0.243123 0.243123 Zn\n0.000000 0.756877 0.756877 Zn\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cd-La-Zn",
"density": 0.4093724639934486,
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"volume": 1550.0534890388735,
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"formula_full": "La1 Zn2 Cd1",
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"updated_at": "2021-11-28T01:37:01.584000Z",
"spacegroup": 71
},
{
"id": "mp-1207320",
"created_at": "2022-09-04T14:40:06.371964Z",
"structure_string": "Th2 Bi3\n1.0\n10.689850 0.000000 0.000000\n0.000000 10.689850 0.000000\n0.000000 0.000000 38.763300\nTh Bi\n2 3\ndirect\n0.500000 0.500000 0.285006 Th\n0.500000 0.500000 0.714994 Th\n0.500000 0.500000 0.642893 Bi\n0.500000 0.500000 0.357107 Bi\n0.500000 0.500000 0.000000 Bi\n",
"nsites": 5,
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"density": 0.4089938501482035,
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"volume": 4429.5944340990745,
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"formula_full": "Th2 Bi3",
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"updated_at": "2021-11-28T01:34:47.780000Z",
"spacegroup": 123
},
{
"id": "mp-1206328",
"created_at": "2022-09-04T14:43:43.413908Z",
"structure_string": "Pr2 As3 Au1\n1.0\n8.666372 0.000000 0.000000\n0.000000 8.666372 0.000000\n0.000000 0.000000 38.044565\nPr As Au\n2 3 1\ndirect\n0.500000 0.500000 0.243080 Pr\n0.500000 0.500000 0.756920 Pr\n0.500000 0.500000 0.691029 As\n0.500000 0.500000 0.308971 As\n0.500000 0.500000 0.000000 As\n0.500000 0.500000 0.500000 Au\n",
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"elements": [
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"As",
"Au"
],
"chemical_system": "As-Au-Pr",
"density": 0.40886010130335965,
"density_atomic": 0.0020998292143552854,
"volume": 2857.3752374629153,
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"formula_full": "Pr2 As3 Au1",
"formula_reduced": "Pr2As3Au",
"formula_anonymous": "AB2C3",
"energy": -13.37354557,
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"updated_at": "2021-11-28T01:36:15.241000Z",
"spacegroup": 123
},
{
"id": "mp-1097476",
"created_at": "2022-09-04T14:44:03.705809Z",
"structure_string": "Zr1 Sc1 Co2\n1.0\n-4.531251 6.304181 9.036498\n4.531251 -6.304181 9.036498\n4.531251 6.304181 -9.036498\nZr Sc Co\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Sc\n0.000000 0.259035 0.259035 Co\n0.000000 0.740965 0.740965 Co\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Co-Sc-Zr",
"density": 0.4085592365994323,
"density_atomic": 0.003873941424189969,
"volume": 1032.5401347121272,
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"formula_full": "Zr1 Sc1 Co2",
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"formula_anonymous": "ABC2",
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"band_gap": 0.4316,
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"updated_at": "2021-11-28T01:36:21.730000Z",
"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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"density": 0.4080578054107514,
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"volume": 1811.002044930814,
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"formula_full": "Sr2 Tl1 Zn1",
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"updated_at": "2021-11-28T01:35:17.104000Z",
"spacegroup": 71
},
{
"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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"density": 0.40774806032006405,
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"volume": 1823.8486771806959,
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"formula_full": "Sr2 Zn1 Pb1",
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"updated_at": "2021-11-28T01:37:36.901000Z",
"spacegroup": 71
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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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"density": 0.4074932780765339,
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"volume": 1288.8646430305391,
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"formula_full": "P4 S6",
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"energy": -50.95245459,
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"updated_at": "2021-11-28T01:34:53.323000Z",
"spacegroup": 31
},
{
"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",
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"density": 0.40725035426490375,
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"volume": 4031.418295284199,
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"formula_full": "Nd4 Mn4 O12",
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"formula_anonymous": "ABC3",
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"spacegroup": 14
},
{
"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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"density": 0.4072460323038061,
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"volume": 774.8784413284448,
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"formula_full": "Mg1 Ti1 Co2",
"formula_reduced": "MgTiCo2",
"formula_anonymous": "ABC2",
"energy": -14.47174078,
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"updated_at": "2021-11-28T01:37:10.118000Z",
"spacegroup": 71
}
]
}