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{
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{
"id": "mp-1096385",
"created_at": "2022-09-04T14:45:03.364920Z",
"structure_string": "Na2 Hg1 Te1\n1.0\n-5.993927 6.307993 8.475472\n5.993927 -6.307993 8.475472\n5.993927 6.307993 -8.475472\nNa Hg Te\n2 1 1\ndirect\n0.217386 0.000000 0.217386 Na\n0.782614 0.000000 0.782614 Na\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Te\n",
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{
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"created_at": "2022-09-04T14:39:39.871500Z",
"structure_string": "Ca2 Al1 Zn1\n1.0\n-6.090680 6.122124 8.590928\n6.090680 -6.122124 8.590928\n6.090680 6.122124 -8.590928\nCa Al Zn\n2 1 1\ndirect\n0.240109 0.000000 0.240109 Ca\n0.759891 0.000000 0.759891 Ca\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Zn\n",
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"elements": [
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"volume": 1281.3505949785697,
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"formula_full": "Ca2 Al1 Zn1",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.402000Z",
"spacegroup": 71
},
{
"id": "mp-1097649",
"created_at": "2022-09-04T14:46:10.741728Z",
"structure_string": "Y1 Zn1 Hg2\n1.0\n-5.841188 6.227087 8.804754\n5.841188 -6.227087 8.804754\n5.841188 6.227087 -8.804754\nY Zn Hg\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Zn\n0.000000 0.236080 0.236080 Hg\n0.000000 0.763920 0.763920 Hg\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Hg-Y-Zn",
"density": 0.7200552128874107,
"density_atomic": 0.0031224583619295677,
"volume": 1281.0419023580328,
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"formula_full": "Y1 Zn1 Hg2",
"formula_reduced": "YZnHg2",
"formula_anonymous": "ABC2",
"energy": -3.69378582,
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"energy_uncorrected": -3.69378582,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.053000Z",
"spacegroup": 71
},
{
"id": "mp-1093897",
"created_at": "2022-09-04T14:46:24.156179Z",
"structure_string": "Li2 La1 Al1\n1.0\n-10.335142 0.000000 -5.966996\n-10.496666 -0.027233 6.246765\n-6.931098 10.057715 0.071021\nLi La Al\n2 1 1\ndirect\n0.766174 1.000000 0.000000 Li\n0.233826 0.000000 1.000000 Li\n0.500000 0.000000 -0.000000 La\n0.000000 0.000000 -0.000000 Al\n",
"nsites": 4,
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"elements": [
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"La",
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],
"chemical_system": "Al-La-Li",
"density": 0.23313441148492428,
"density_atomic": 0.003123938332599017,
"volume": 1280.4350067538394,
"volume_molar": 192.77399611757932,
"formula_full": "Li2 La1 Al1",
"formula_reduced": "Li2LaAl",
"formula_anonymous": "ABC2",
"energy": -4.835912,
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"energy_uncorrected": -4.835912,
"band_gap": 0.1551,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.085000Z",
"spacegroup": 71
},
{
"id": "mp-1096410",
"created_at": "2022-09-04T14:44:10.844962Z",
"structure_string": "La1 Ag2 Hg1\n1.0\n-5.916129 6.170150 8.764958\n5.916129 -6.170150 8.764958\n5.916129 6.170150 -8.764958\nLa Ag Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.254321 0.254321 Ag\n0.000000 0.745679 0.745679 Ag\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.7204109344189086,
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"volume": 1279.803188856448,
"volume_molar": 192.67887370975984,
"formula_full": "La1 Ag2 Hg1",
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.006000Z",
"spacegroup": 71
},
{
"id": "mp-1096373",
"created_at": "2022-09-04T14:45:03.704007Z",
"structure_string": "Mg1 Sc1 Tl2\n1.0\n-5.864122 6.193583 8.808554\n5.864122 -6.193583 8.808554\n5.864122 6.193583 -8.808554\nMg Sc Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Sc\n0.000000 0.250035 0.250035 Tl\n0.000000 0.749965 0.749965 Tl\n",
"nsites": 4,
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"elements": [
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"Sc",
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],
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"density": 0.6202866274780083,
"density_atomic": 0.0031257225073766408,
"volume": 1279.7041293845127,
"volume_molar": 192.66395995766968,
"formula_full": "Mg1 Sc1 Tl2",
"formula_reduced": "MgScTl2",
"formula_anonymous": "ABC2",
"energy": -6.59244401,
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"energy_uncorrected": -6.59244401,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.460000Z",
"spacegroup": 71
},
{
"id": "mp-1096097",
"created_at": "2022-09-04T14:41:05.135168Z",
"structure_string": "Sr2 Li1 Ir1\n1.0\n-10.645140 0.000000 -6.145974\n-10.570973 -0.009410 6.017514\n-7.067602 9.899620 -0.050503\nSr Li Ir\n2 1 1\ndirect\n0.706479 0.000000 1.000000 Sr\n0.293521 1.000000 0.000000 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Ir\n",
"nsites": 4,
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"elements": [
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"Li",
"Ir"
],
"chemical_system": "Ir-Li-Sr",
"density": 0.4865740437129673,
"density_atomic": 0.0031305908497529394,
"volume": 1277.7140776207382,
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"formula_full": "Sr2 Li1 Ir1",
"formula_reduced": "Sr2LiIr",
"formula_anonymous": "ABC2",
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"band_gap": 0.0003999999999999,
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"updated_at": "2021-11-28T01:35:09.774000Z",
"spacegroup": 71
},
{
"id": "mp-1097115",
"created_at": "2022-09-04T14:48:11.979953Z",
"structure_string": "Tl1 Cd2 Bi1\n1.0\n-5.942277 6.270203 8.572607\n5.942277 -6.270203 8.572607\n5.942277 6.270203 -8.572607\nTl Cd Bi\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Tl\n0.000000 0.259086 0.259086 Cd\n0.000000 0.740914 0.740914 Cd\n0.000000 0.500000 0.500000 Bi\n",
"nsites": 4,
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"elements": [
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"Cd",
"Bi"
],
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"density": 0.8294472395079255,
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"volume": 1277.6367635199558,
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"formula_full": "Tl1 Cd2 Bi1",
"formula_reduced": "TlCd2Bi",
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"energy": -4.40246687,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.501000Z",
"spacegroup": 71
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{
"id": "mp-1093662",
"created_at": "2022-09-04T14:42:46.384672Z",
"structure_string": "Ca1 Mg1 Ag2\n1.0\n-5.738357 6.274529 8.865973\n5.738357 -6.274529 8.865973\n5.738357 6.274529 -8.865973\nCa Mg Ag\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Mg\n0.000000 0.248258 0.248258 Ag\n0.000000 0.751742 0.751742 Ag\n",
"nsites": 4,
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"elements": [
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"Mg",
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"density": 0.3642815659469248,
"density_atomic": 0.0031325996945070116,
"volume": 1276.8947168749228,
"volume_molar": 192.2409930180283,
"formula_full": "Ca1 Mg1 Ag2",
"formula_reduced": "CaMgAg2",
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"total_magnetization": 4.66e-05,
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"updated_at": "2021-11-28T01:35:49.552000Z",
"spacegroup": 71
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{
"id": "mp-1093963",
"created_at": "2022-09-04T14:48:24.083077Z",
"structure_string": "Na2 Hg1 Sb1\n1.0\n-6.068814 6.096222 8.622665\n6.068814 -6.096222 8.622665\n6.068814 6.096222 -8.622665\nNa Hg Sb\n2 1 1\ndirect\n0.240799 0.000000 0.240799 Na\n0.759201 0.000000 0.759201 Na\n0.500000 0.000000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
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"elements": [
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"density": 0.47931336663680835,
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"volume": 1276.0453405529165,
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"formula_full": "Na2 Hg1 Sb1",
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"updated_at": "2021-11-28T01:39:43.596000Z",
"spacegroup": 71
},
{
"id": "mp-1093809",
"created_at": "2022-09-04T14:48:23.004610Z",
"structure_string": "Na1 Hg2 Pb1\n1.0\n-5.987376 6.065027 8.784337\n5.987376 -6.065027 8.784337\n5.987376 6.065027 -8.784337\nNa Hg Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.249769 0.249769 Hg\n0.000000 0.750231 0.750231 Hg\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"volume": 1275.9634984046945,
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"formula_full": "Na1 Hg2 Pb1",
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"updated_at": "2021-11-28T01:39:11.197000Z",
"spacegroup": 71
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{
"id": "mp-1096291",
"created_at": "2022-09-04T14:42:08.095426Z",
"structure_string": "Sc2 Tl1 Au1\n1.0\n-5.584962 6.442524 8.859649\n5.584962 -6.442524 8.859649\n5.584962 6.442524 -8.859649\nSc Tl Au\n2 1 1\ndirect\n0.000000 0.238673 0.238673 Sc\n0.000000 0.761327 0.761327 Sc\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Au\n",
"nsites": 4,
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"elements": [
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"density": 0.639748421033197,
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"volume": 1275.125043424258,
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"formula_full": "Sc2 Tl1 Au1",
"formula_reduced": "Sc2TlAu",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:32.957000Z",
"spacegroup": 71
}
]
}