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{
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{
"id": "mp-861738",
"created_at": "2022-09-04T14:46:28.410528Z",
"structure_string": "Ca4 Mg4 Pb4\n1.0\n4.767153 0.000000 0.000000\n0.000000 7.968109 0.000000\n0.000000 0.000000 8.945313\nCa Mg Pb\n4 4 4\ndirect\n0.750000 0.980601 0.184365 Ca\n0.750000 0.480601 0.315635 Ca\n0.250000 0.519399 0.684365 Ca\n0.250000 0.019399 0.815635 Ca\n0.250000 0.643518 0.061968 Mg\n0.250000 0.143518 0.438032 Mg\n0.750000 0.856482 0.561968 Mg\n0.750000 0.356482 0.938032 Mg\n0.250000 0.263106 0.116762 Pb\n0.250000 0.763106 0.383238 Pb\n0.750000 0.236894 0.616762 Pb\n0.750000 0.736894 0.883238 Pb\n",
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{
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"formula_full": "Mg16 Np1 Al12",
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"formula_anonymous": "AB12C16",
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{
"id": "mp-1214272",
"created_at": "2022-09-04T14:39:14.552144Z",
"structure_string": "Cd32 As16 Cl24\n1.0\n12.723106 0.000000 0.000000\n0.000000 12.723106 0.000000\n0.000000 0.000000 12.723106\nCd As Cl\n32 16 24\ndirect\n0.987079 0.247389 0.019691 Cd\n0.012921 0.752611 0.980309 Cd\n0.512921 0.752611 0.519691 Cd\n0.012921 0.747389 0.480309 Cd\n0.019691 0.987079 0.247389 Cd\n0.487079 0.247389 0.480309 Cd\n0.987079 0.252611 0.519691 Cd\n0.980309 0.012921 0.752611 Cd\n0.487079 0.252611 0.980309 Cd\n0.519691 0.512921 0.752611 Cd\n0.512921 0.747389 0.019691 Cd\n0.480309 0.487079 0.247389 Cd\n0.480309 0.012921 0.747389 Cd\n0.519691 0.987079 0.252611 Cd\n0.980309 0.487079 0.252611 Cd\n0.019691 0.512921 0.747389 Cd\n0.247389 0.019691 0.987079 Cd\n0.752611 0.980309 0.012921 Cd\n0.747389 0.480309 0.012921 Cd\n0.252611 0.519691 0.987079 Cd\n0.252611 0.980309 0.487079 Cd\n0.747389 0.019691 0.512921 Cd\n0.752611 0.519691 0.512921 Cd\n0.247389 0.480309 0.487079 Cd\n0.224733 0.224733 0.224733 Cd\n0.775267 0.775267 0.775267 Cd\n0.275267 0.775267 0.724733 Cd\n0.775267 0.724733 0.275267 Cd\n0.724733 0.224733 0.275267 Cd\n0.224733 0.275267 0.724733 Cd\n0.724733 0.275267 0.775267 Cd\n0.275267 0.724733 0.224733 Cd\n0.444973 0.444973 0.444973 As\n0.555027 0.555027 0.555027 As\n0.055027 0.555027 0.944973 As\n0.555027 0.944973 0.055027 As\n0.944973 0.444973 0.055027 As\n0.444973 0.055027 0.944973 As\n0.944973 0.055027 0.555027 As\n0.055027 0.944973 0.444973 As\n0.106439 0.106439 0.106439 As\n0.893561 0.893561 0.893561 As\n0.393561 0.893561 0.606439 As\n0.893561 0.606439 0.393561 As\n0.606439 0.106439 0.393561 As\n0.106439 0.393561 0.606439 As\n0.606439 0.393561 0.893561 As\n0.393561 0.606439 0.106439 As\n0.183514 0.425560 0.271204 Cl\n0.816486 0.574440 0.728796 Cl\n0.316486 0.574440 0.771204 Cl\n0.816486 0.925560 0.228796 Cl\n0.271204 0.183514 0.425560 Cl\n0.683514 0.425560 0.228796 Cl\n0.183514 0.074440 0.771204 Cl\n0.728796 0.816486 0.574440 Cl\n0.683514 0.074440 0.728796 Cl\n0.771204 0.316486 0.574440 Cl\n0.316486 0.925560 0.271204 Cl\n0.228796 0.683514 0.425560 Cl\n0.228796 0.816486 0.925560 Cl\n0.771204 0.183514 0.074440 Cl\n0.728796 0.683514 0.074440 Cl\n0.271204 0.316486 0.925560 Cl\n0.425560 0.271204 0.183514 Cl\n0.574440 0.728796 0.816486 Cl\n0.925560 0.228796 0.816486 Cl\n0.074440 0.771204 0.183514 Cl\n0.074440 0.728796 0.683514 Cl\n0.925560 0.271204 0.316486 Cl\n0.574440 0.771204 0.316486 Cl\n0.425560 0.228796 0.683514 Cl\n",
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"elements": [
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],
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"density": 4.552707293159838,
"density_atomic": 0.034958521773108195,
"volume": 2059.58365365969,
"volume_molar": 17.226531485185753,
"formula_full": "Cd32 As16 Cl24",
"formula_reduced": "Cd4As2Cl3",
"formula_anonymous": "A2B3C4",
"energy": -206.8338796,
"energy_per_atom": -2.872692772222222,
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"updated_at": "2021-11-28T01:34:35.602000Z",
"spacegroup": 205
},
{
"id": "mp-865117",
"created_at": "2022-09-04T14:47:57.392503Z",
"structure_string": "Na1 Er1 Tl2\n1.0\n0.000000 3.775794 3.775794\n3.775794 0.000000 3.775794\n3.775794 3.775794 0.000000\nNa Er Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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"formula_full": "Na1 Er1 Tl2",
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"updated_at": "2021-11-28T01:38:18.565000Z",
"spacegroup": 225
},
{
"id": "mp-1094238",
"created_at": "2022-09-04T14:44:46.153565Z",
"structure_string": "Mg3 Sn3\n1.0\n2.828502 4.812884 0.000000\n-2.828502 4.812884 0.000000\n0.000000 2.153101 5.446818\nMg Sn\n3 3\ndirect\n0.999777 0.336450 0.995450 Mg\n0.663550 0.000223 0.004550 Mg\n0.502366 0.497634 0.500000 Mg\n0.342759 0.657241 0.000000 Sn\n0.827125 0.835578 0.500941 Sn\n0.164422 0.172875 0.499059 Sn\n",
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"formula_full": "Mg3 Sn3",
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},
{
"id": "mp-1094736",
"created_at": "2022-09-04T14:42:01.116873Z",
"structure_string": "Mg2 Sn2\n1.0\n3.499421 0.000000 0.000000\n0.000000 4.992147 0.000000\n0.000000 0.000000 5.723095\nMg Sn\n2 2\ndirect\n0.000000 0.091739 0.000000 Mg\n0.500000 0.908261 0.500000 Mg\n0.500000 0.591059 0.000000 Sn\n0.000000 0.408941 0.500000 Sn\n",
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"updated_at": "2021-11-28T01:35:35.673000Z",
"spacegroup": 59
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{
"id": "mp-1111610",
"created_at": "2022-09-04T14:40:39.407525Z",
"structure_string": "K2 Rb1 Al1 I6\n1.0\n0.000000 6.224853 6.224853\n6.224853 0.000000 6.224853\n6.224853 6.224853 0.000000\nK Rb Al I\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 Rb\n0.000000 0.000000 0.000000 Al\n0.777416 0.222584 0.222584 I\n0.222584 0.222584 0.777416 I\n0.222584 0.777416 0.777416 I\n0.222584 0.777416 0.222584 I\n0.777416 0.222584 0.777416 I\n0.777416 0.777416 0.222584 I\n",
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"formula_full": "K2 Rb1 Al1 I6",
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{
"id": "mp-972478",
"created_at": "2022-09-04T14:39:11.451336Z",
"structure_string": "Tm1 Lu1 Hg2\n1.0\n0.000000 3.664546 3.664546\n3.664546 0.000000 3.664546\n3.664546 3.664546 0.000000\nTm Lu Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"formula_full": "Tm1 Lu1 Hg2",
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{
"id": "mp-567959",
"created_at": "2022-09-04T14:48:12.037278Z",
"structure_string": "Sr22 Ga8 Sn6\n1.0\n0.000000 8.658129 8.658129\n8.658129 0.000000 8.658129\n8.658129 8.658129 0.000000\nSr Ga Sn\n22 8 6\ndirect\n0.869293 0.869293 0.392120 Sr\n0.607880 0.130707 0.130707 Sr\n0.869293 0.392120 0.869293 Sr\n0.130707 0.130707 0.130707 Sr\n0.392120 0.869293 0.869293 Sr\n0.869293 0.869293 0.869293 Sr\n0.165527 0.834473 0.500000 Sr\n0.834473 0.500000 0.500000 Sr\n0.130707 0.130707 0.607880 Sr\n0.834473 0.165527 0.500000 Sr\n0.165527 0.500000 0.500000 Sr\n0.130707 0.607880 0.130707 Sr\n0.500000 0.500000 0.165527 Sr\n0.500000 0.165527 0.834473 Sr\n0.500000 0.834473 0.165527 Sr\n0.500000 0.500000 0.500000 Sr\n0.500000 0.500000 0.834473 Sr\n0.500000 0.165527 0.500000 Sr\n0.165527 0.500000 0.834473 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.834473 0.500000 Sr\n0.834473 0.500000 0.165527 Sr\n0.693697 0.918910 0.693697 Ga\n0.693697 0.693697 0.918910 Ga\n0.693697 0.693697 0.693697 Ga\n0.306303 0.081090 0.306303 Ga\n0.918910 0.693697 0.693697 Ga\n0.306303 0.306303 0.081090 Ga\n0.081090 0.306303 0.306303 Ga\n0.306303 0.306303 0.306303 Ga\n0.783155 0.216845 0.783155 Sn\n0.783155 0.216845 0.216845 Sn\n0.216845 0.783155 0.216845 Sn\n0.216845 0.783155 0.783155 Sn\n0.783155 0.783155 0.216845 Sn\n0.216845 0.216845 0.783155 Sn\n",
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"formula_full": "Sr22 Ga8 Sn6",
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"energy": -103.40079972,
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{
"id": "mp-1016624",
"created_at": "2022-09-04T14:39:59.165925Z",
"structure_string": "Mg12 Bi2 Mo2\n1.0\n5.096391 0.000000 0.000000\n0.000000 6.292553 0.000000\n0.000000 0.000000 10.635114\nMg Bi Mo\n12 2 2\ndirect\n0.000000 0.241760 0.080830 Mg\n0.000000 0.758240 0.080830 Mg\n0.000000 0.500000 0.834370 Mg\n0.500000 0.238895 0.913871 Mg\n0.500000 0.761105 0.913871 Mg\n0.500000 0.500000 0.666575 Mg\n0.000000 0.741760 0.580830 Mg\n0.000000 0.258240 0.580830 Mg\n0.000000 0.000000 0.334370 Mg\n0.500000 0.738895 0.413871 Mg\n0.500000 0.261105 0.413871 Mg\n0.500000 0.000000 0.166575 Mg\n0.500000 0.500000 0.172269 Bi\n0.500000 0.000000 0.672269 Bi\n0.000000 0.500000 0.337382 Mo\n0.000000 0.000000 0.837382 Mo\n",
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"formula_full": "Mg12 Bi2 Mo2",
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{
"id": "mp-570591",
"created_at": "2022-09-04T14:47:43.435041Z",
"structure_string": "Cs1 Hg1 Cl3\n1.0\n5.402792 0.000000 0.000000\n0.000000 5.402792 0.000000\n0.000000 0.000000 5.402792\nCs Hg Cl\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Hg\n0.000000 0.500000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n",
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],
"chemical_system": "Cl-Cs-Hg",
"density": 4.631304596224877,
"density_atomic": 0.031704087647702495,
"volume": 157.70837046504116,
"volume_molar": 18.994840119414093,
"formula_full": "Cs1 Hg1 Cl3",
"formula_reduced": "CsHgCl3",
"formula_anonymous": "ABC3",
"energy": -14.36047994,
"energy_per_atom": -2.872095988,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.51847994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005323,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.262000Z",
"spacegroup": 221
},
{
"id": "mp-1110943",
"created_at": "2022-09-04T14:42:10.890793Z",
"structure_string": "K2 Cu1 Sb1 I6\n1.0\n0.000000 5.869596 5.869596\n5.869596 0.000000 5.869596\n5.869596 5.869596 0.000000\nK Cu Sb I\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 Cu\n0.000000 0.000000 0.000000 Sb\n0.741604 0.258396 0.258396 I\n0.258396 0.258396 0.741604 I\n0.258396 0.741604 0.741604 I\n0.258396 0.741604 0.258396 I\n0.741604 0.258396 0.741604 I\n0.741604 0.741604 0.258396 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Cu",
"Sb",
"I"
],
"chemical_system": "Cu-I-K-Sb",
"density": 4.208123053892618,
"density_atomic": 0.024725516586986088,
"volume": 404.44048822273555,
"volume_molar": 24.355975491204358,
"formula_full": "K2 Cu1 Sb1 I6",
"formula_reduced": "K2CuSbI6",
"formula_anonymous": "ABC2D6",
"energy": -28.720515820000003,
"energy_per_atom": -2.872051582,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -26.44651582,
"band_gap": 0.6999,
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"is_magnetic": false,
"total_magnetization": 0.0006687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.846000Z",
"spacegroup": 225
}
]
}