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{
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{
"id": "mp-1212026",
"created_at": "2022-09-04T14:42:41.473817Z",
"structure_string": "La2 Ag1 Sb3\n1.0\n7.976910 0.000000 0.000000\n0.000000 7.976910 0.000000\n0.000000 0.000000 34.444679\nLa Ag Sb\n2 1 3\ndirect\n0.500000 0.500000 0.238723 La\n0.500000 0.500000 0.761277 La\n0.500000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.682120 Sb\n0.500000 0.500000 0.317880 Sb\n",
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{
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"elements": [
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"updated_at": "2021-11-28T01:37:17.440000Z",
"spacegroup": 71
},
{
"id": "mp-1093821",
"created_at": "2022-09-04T14:44:19.255218Z",
"structure_string": "Sc2 Tl1 Ni1\n1.0\n-5.153545 7.079654 10.019800\n5.153545 -7.079654 10.019800\n5.153545 7.079654 -10.019800\nSc Tl Ni\n2 1 1\ndirect\n0.000000 0.215840 0.215840 Sc\n0.000000 0.784160 0.784160 Sc\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 4,
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"elements": [
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"Ni"
],
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"density": 0.4008413662698052,
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"volume": 1462.3022559226956,
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"formula_full": "Sc2 Tl1 Ni1",
"formula_reduced": "Sc2TlNi",
"formula_anonymous": "ABC2",
"energy": -12.76233424,
"energy_per_atom": -3.19058356,
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"energy_uncorrected": -12.76233424,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:32.707000Z",
"spacegroup": 71
},
{
"id": "mp-1093667",
"created_at": "2022-09-04T14:47:20.716269Z",
"structure_string": "La1 Y1 Tl2\n1.0\n-6.082528 6.511466 9.233657\n6.082528 -6.511466 9.233657\n6.082528 6.511466 -9.233657\nLa Y Tl\n1 1 2\ndirect\n0.000000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Y\n0.000000 0.249617 0.249617 Tl\n0.000000 0.750383 0.750383 Tl\n",
"nsites": 4,
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"elements": [
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"Y",
"Tl"
],
"chemical_system": "La-Tl-Y",
"density": 0.7226101292786118,
"density_atomic": 0.0027344083279680445,
"volume": 1462.839313019656,
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"formula_full": "La1 Y1 Tl2",
"formula_reduced": "LaYTl2",
"formula_anonymous": "ABC2",
"energy": -8.71257884,
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"energy_uncorrected": -8.71257884,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:08.296000Z",
"spacegroup": 71
},
{
"id": "mp-1095800",
"created_at": "2022-09-04T14:41:57.121247Z",
"structure_string": "Li1 Ca2 Sn1\n1.0\n-6.329167 6.475028 8.927843\n6.329167 -6.475028 8.927843\n6.329167 6.475028 -8.927843\nLi Ca Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.738050 0.000000 0.738050 Ca\n0.261950 0.000000 0.261950 Ca\n0.500000 0.000000 0.500000 Sn\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ca-Li-Sn",
"density": 0.23351484676825604,
"density_atomic": 0.00273316121856738,
"volume": 1463.506789437269,
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"formula_full": "Li1 Ca2 Sn1",
"formula_reduced": "LiCa2Sn",
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"energy": -5.17743525,
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"energy_uncorrected": -5.17743525,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:39.510000Z",
"spacegroup": 71
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{
"id": "mp-1097594",
"created_at": "2022-09-04T14:46:27.740081Z",
"structure_string": "Ca2 Cd1 Ga1\n1.0\n-6.201449 6.461740 9.135863\n6.201449 -6.461740 9.135863\n6.201449 6.461740 -9.135863\nCa Cd Ga\n2 1 1\ndirect\n0.000000 0.231135 0.231135 Ca\n0.000000 0.768865 0.768865 Ca\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
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"Cd",
"Ga"
],
"chemical_system": "Ca-Cd-Ga",
"density": 0.2974257771590792,
"density_atomic": 0.0027315412655051236,
"volume": 1464.374728843904,
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"formula_full": "Ca2 Cd1 Ga1",
"formula_reduced": "Ca2CdGa",
"formula_anonymous": "ABC2",
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"formation_energy": null,
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"band_gap": 0.0,
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"total_magnetization": 1.8955582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.325000Z",
"spacegroup": 71
},
{
"id": "mp-1096328",
"created_at": "2022-09-04T14:41:17.182597Z",
"structure_string": "Y2 Zn1 Pb1\n1.0\n-6.021600 6.561869 9.270305\n6.021600 -6.561869 9.270305\n6.021600 6.561869 -9.270305\nY Zn Pb\n2 1 1\ndirect\n0.000000 0.263925 0.263925 Y\n0.000000 0.736075 0.736075 Y\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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"Zn",
"Pb"
],
"chemical_system": "Pb-Y-Zn",
"density": 0.5104743976477104,
"density_atomic": 0.0027300243333160173,
"volume": 1465.188405533884,
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"formula_full": "Y2 Zn1 Pb1",
"formula_reduced": "Y2ZnPb",
"formula_anonymous": "ABC2",
"energy": -10.30454488,
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"band_gap": 0.1936,
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"total_magnetization": 6.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.587000Z",
"spacegroup": 71
},
{
"id": "mp-1182980",
"created_at": "2022-09-04T14:45:58.000667Z",
"structure_string": "Ag1 I1\n1.0\n5.179415 -8.971011 0.000000\n5.179415 8.971011 0.000000\n0.000000 0.000000 7.883519\nAg I\n1 1\ndirect\n0.000000 0.000000 0.997507 Ag\n0.000000 0.000000 0.672493 I\n",
"nsites": 2,
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"density": 0.5321381835694491,
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"volume": 732.608939448734,
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"formula_full": "Ag1 I1",
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"formula_anonymous": "AB",
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"total_magnetization": 2.62e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.890000Z",
"spacegroup": 183
},
{
"id": "mp-1096674",
"created_at": "2022-09-04T14:39:23.055448Z",
"structure_string": "Li2 Ca1 Mg1\n1.0\n-6.310738 6.509236 8.917315\n6.310738 -6.509236 8.917315\n6.310738 6.509236 -8.917315\nLi Ca Mg\n2 1 1\ndirect\n0.765712 0.000000 0.765712 Li\n0.234288 0.000000 0.234288 Li\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ca",
"Mg"
],
"chemical_system": "Ca-Li-Mg",
"density": 0.08869771252711899,
"density_atomic": 0.0027299564817628145,
"volume": 1465.2248219785101,
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"formula_full": "Li2 Ca1 Mg1",
"formula_reduced": "Li2CaMg",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:32.967000Z",
"spacegroup": 71
},
{
"id": "mp-1097370",
"created_at": "2022-09-04T14:44:12.980820Z",
"structure_string": "Ca2 Mg1 Ga1\n1.0\n-6.314174 6.412769 9.047189\n6.314174 -6.412769 9.047189\n6.314174 6.412769 -9.047189\nCa Mg Ga\n2 1 1\ndirect\n0.000000 0.273442 0.273442 Ca\n0.000000 0.726558 0.726558 Ca\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Ga\n",
"nsites": 4,
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"elements": [
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"density": 0.19738837011759555,
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"volume": 1465.3311975996253,
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"formula_full": "Ca2 Mg1 Ga1",
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"updated_at": "2021-11-28T01:36:27.765000Z",
"spacegroup": 71
},
{
"id": "mp-1096110",
"created_at": "2022-09-04T14:46:22.944671Z",
"structure_string": "Ba2 Zn1 Pd1\n1.0\n-6.024525 6.559923 9.278644\n6.024525 -6.559923 9.278644\n6.024525 6.559923 -9.278644\nBa Zn Pd\n2 1 1\ndirect\n0.000000 0.266552 0.266552 Ba\n0.000000 0.733448 0.733448 Ba\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 4,
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"elements": [
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"density": 0.5054613686612356,
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"volume": 1466.7836357829788,
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"formula_full": "Ba2 Zn1 Pd1",
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"updated_at": "2021-11-28T01:37:30.327000Z",
"spacegroup": 71
},
{
"id": "mp-1096182",
"created_at": "2022-09-04T14:44:19.181488Z",
"structure_string": "Ca2 Cd1 Au1\n1.0\n-6.292015 6.416382 9.090497\n6.292015 -6.416382 9.090497\n6.292015 6.416382 -9.090497\nCa Cd Au\n2 1 1\ndirect\n0.000000 0.269421 0.269421 Ca\n0.000000 0.730579 0.730579 Ca\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.44062223311839893,
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"volume": 1468.0051537545005,
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"formula_full": "Ca2 Cd1 Au1",
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"energy": -4.84864762,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.994000Z",
"spacegroup": 71
}
]
}