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{
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"results": [
{
"id": "mp-1096362",
"created_at": "2022-09-04T14:44:15.486089Z",
"structure_string": "Sr2 Hg1 Bi1\n1.0\n-6.507911 6.826426 9.615261\n6.507911 -6.826426 9.615261\n6.507911 6.826426 -9.615261\nSr Hg Bi\n2 1 1\ndirect\n0.000000 0.269462 0.269462 Sr\n0.000000 0.730538 0.730538 Sr\n0.000000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Bi\n",
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"volume": 1708.6616045519295,
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"formula_full": "Sr2 Hg1 Bi1",
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{
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"nsites": 33,
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"density_atomic": 0.0844312705741921,
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"volume_molar": 7.132595209150829,
"formula_full": "Na6 Zn1 H4 S4 O18",
"formula_reduced": "Na6ZnH4(S2O9)2",
"formula_anonymous": "AB4C4D6E18",
"energy": -40.85885916,
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"band_gap": 0.0179,
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"updated_at": "2021-11-28T01:38:21.647000Z",
"spacegroup": 2
},
{
"id": "mp-1186839",
"created_at": "2022-09-04T14:48:09.648597Z",
"structure_string": "Rb3 Er1\n1.0\n6.432978 0.000000 0.000000\n0.000000 6.432978 0.000000\n0.000000 0.000000 6.432978\nRb Er\n3 1\ndirect\n0.500000 0.000000 0.000000 Rb\n0.000000 0.500000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.500000 Er\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Er-Rb",
"density": 2.6426084604560245,
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"volume": 266.21725343606676,
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"formula_full": "Rb3 Er1",
"formula_reduced": "Rb3Er",
"formula_anonymous": "AB3",
"energy": -4.95022678,
"energy_per_atom": -1.237556695,
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"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.343000Z",
"spacegroup": 221
},
{
"id": "mp-1093688",
"created_at": "2022-09-04T14:39:18.788297Z",
"structure_string": "Ca1 Cd1 Ag2\n1.0\n-5.769184 6.333548 8.951557\n5.769184 -6.333548 8.951557\n5.769184 6.333548 -8.951557\nCa Cd Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Cd\n0.000000 0.248274 0.248274 Ag\n0.000000 0.751726 0.751726 Ag\n",
"nsites": 4,
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"elements": [
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"Cd",
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],
"chemical_system": "Ag-Ca-Cd",
"density": 0.4673506065253821,
"density_atomic": 0.0030573134148158595,
"volume": 1308.3382229037575,
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"formula_full": "Ca1 Cd1 Ag2",
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"formula_anonymous": "ABC2",
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"total_magnetization": 5.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.043000Z",
"spacegroup": 71
},
{
"id": "mp-1094804",
"created_at": "2022-09-04T14:43:16.920016Z",
"structure_string": "Mg2 Cd4\n1.0\n1.607828 -8.092168 0.000000\n1.607828 8.092168 0.000000\n0.000000 0.000000 5.108577\nMg Cd\n2 4\ndirect\n0.442410 0.557590 0.250000 Mg\n0.557590 0.442410 0.750000 Mg\n0.108187 0.891813 0.250000 Cd\n0.778933 0.221067 0.250000 Cd\n0.221067 0.778933 0.750000 Cd\n0.891813 0.108187 0.750000 Cd\n",
"nsites": 6,
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"elements": [
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"density": 6.223941097838192,
"density_atomic": 0.04513535191217729,
"volume": 132.9334932776104,
"volume_molar": 13.34240347060473,
"formula_full": "Mg2 Cd4",
"formula_reduced": "MgCd2",
"formula_anonymous": "AB2",
"energy": -7.4239107,
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"total_magnetization": 5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.760000Z",
"spacegroup": 63
},
{
"id": "mp-1017075",
"created_at": "2022-09-04T14:39:48.471390Z",
"structure_string": "Rb2 Mg12 Cd2\n1.0\n5.428245 0.000000 0.000000\n0.000000 6.805718 0.000000\n0.000000 0.000000 11.933134\nRb Mg Cd\n2 12 2\ndirect\n0.500000 0.000000 0.166714 Rb\n0.500000 0.500000 0.666714 Rb\n0.500000 0.244333 0.417661 Mg\n0.500000 0.755667 0.417661 Mg\n0.000000 0.731965 0.078154 Mg\n0.000000 0.268035 0.078154 Mg\n0.000000 0.000000 0.345236 Mg\n0.000000 0.500000 0.333350 Mg\n0.500000 0.744333 0.917661 Mg\n0.500000 0.255667 0.917661 Mg\n0.000000 0.231965 0.578154 Mg\n0.000000 0.768035 0.578154 Mg\n0.000000 0.500000 0.845236 Mg\n0.000000 0.000000 0.833350 Mg\n0.500000 0.500000 0.163065 Cd\n0.500000 0.000000 0.663065 Cd\n",
"nsites": 16,
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"elements": [
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"Mg",
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],
"chemical_system": "Cd-Mg-Rb",
"density": 2.5892968107723706,
"density_atomic": 0.036293769305363016,
"volume": 440.8470188197215,
"volume_molar": 16.59276750599207,
"formula_full": "Rb2 Mg12 Cd2",
"formula_reduced": "RbMg6Cd",
"formula_anonymous": "ABC6",
"energy": -19.78875866,
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"updated_at": "2021-11-28T01:34:44.628000Z",
"spacegroup": 38
},
{
"id": "mp-1079952",
"created_at": "2022-09-04T14:40:22.186963Z",
"structure_string": "Na8\n1.0\n4.528748 0.000000 0.000000\n0.000000 8.097230 0.000000\n0.000000 0.000000 8.682314\nNa\n8\ndirect\n0.250000 0.156071 0.420244 Na\n0.250000 0.656071 0.079756 Na\n0.750000 0.843929 0.579756 Na\n0.750000 0.343929 0.920244 Na\n0.250000 0.021003 0.833854 Na\n0.250000 0.521003 0.666146 Na\n0.750000 0.978997 0.166146 Na\n0.750000 0.478997 0.333854 Na\n",
"nsites": 8,
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"elements": [
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],
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"density": 0.9592318230251274,
"density_atomic": 0.025126955348570623,
"volume": 318.38318208557206,
"volume_molar": 23.966854226700313,
"formula_full": "Na8",
"formula_reduced": "Na",
"formula_anonymous": "A",
"energy": -9.88970797,
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"updated_at": "2021-11-28T01:34:48.519000Z",
"spacegroup": 62
},
{
"id": "mp-1093798",
"created_at": "2022-09-04T14:40:23.624710Z",
"structure_string": "Mg1 Zr1 Zn2\n1.0\n-5.671327 5.863030 8.168669\n5.671327 -5.863030 8.168669\n5.671327 5.863030 -8.168669\nMg Zr Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Zr\n0.000000 0.251637 0.251637 Zn\n0.000000 0.748363 0.748363 Zn\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Mg-Zn-Zr",
"density": 0.3765115300544824,
"density_atomic": 0.0036816448871463915,
"volume": 1086.4708907600163,
"volume_molar": 163.57201589498504,
"formula_full": "Mg1 Zr1 Zn2",
"formula_reduced": "MgZrZn2",
"formula_anonymous": "ABC2",
"energy": -4.94451163,
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"updated_at": "2021-11-28T01:34:48.400000Z",
"spacegroup": 71
},
{
"id": "mp-1186850",
"created_at": "2022-09-04T14:41:03.542470Z",
"structure_string": "Rb3 Lu1\n1.0\n6.425565 0.000000 0.000000\n0.000000 6.425565 0.000000\n0.000000 0.000000 6.425565\nRb Lu\n3 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Lu\n",
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],
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"density": 2.700010636316077,
"density_atomic": 0.015077385106638412,
"volume": 265.2979924376172,
"volume_molar": 39.94154634511867,
"formula_full": "Rb3 Lu1",
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"energy": -4.93764193,
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"updated_at": "2021-11-28T01:35:24.165000Z",
"spacegroup": 221
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{
"id": "mp-770023",
"created_at": "2022-09-04T14:42:05.254715Z",
"structure_string": "Ag20 Hg30\n1.0\n8.932206 0.000000 0.000000\n-3.033333 8.426501 0.000000\n-0.141173 -0.148128 14.602694\nAg Hg\n20 30\ndirect\n0.004005 0.668697 0.999826 Ag\n0.813385 0.181484 0.825894 Ag\n0.645817 0.640958 0.002216 Ag\n0.357190 0.358162 0.999421 Ag\n0.682961 0.325873 0.675605 Ag\n0.663724 0.991955 0.001791 Ag\n0.171441 0.169435 0.834157 Ag\n0.496164 0.163098 0.504147 Ag\n0.666171 0.669420 0.670642 Ag\n0.855180 0.854352 0.500498 Ag\n0.141332 0.144404 0.498558 Ag\n0.179293 0.821084 0.822702 Ag\n0.327888 0.678346 0.678300 Ag\n0.667450 0.306721 0.320922 Ag\n0.825144 0.182831 0.174338 Ag\n0.165158 0.502350 0.501779 Ag\n0.665408 0.671291 0.332752 Ag\n0.166802 0.165505 0.170421 Ag\n0.318957 0.678019 0.320546 Ag\n0.179169 0.824548 0.176386 Ag\n0.000176 0.230875 0.999223 Hg\n0.791663 0.520915 0.839011 Hg\n0.878478 0.880163 0.880607 Hg\n0.373333 0.073789 0.703914 Hg\n0.982072 0.611683 0.653767 Hg\n0.448762 0.475442 0.816451 Hg\n0.352286 0.718111 0.983394 Hg\n0.825949 0.188110 0.465701 Hg\n0.998047 0.949740 0.683347 Hg\n0.542089 0.878078 0.817989 Hg\n0.114430 0.479979 0.845389 Hg\n0.731574 0.497363 0.497214 Hg\n0.256355 0.014762 0.993009 Hg\n0.383912 0.387683 0.613859 Hg\n0.020546 0.288847 0.659786 Hg\n0.000571 0.679264 0.367308 Hg\n0.673685 0.000927 0.633247 Hg\n0.316872 0.020896 0.338459 Hg\n0.506074 0.749880 0.490184 Hg\n0.380816 0.380832 0.382768 Hg\n0.852407 0.539235 0.180092 Hg\n0.483582 0.113043 0.158596 Hg\n0.923841 0.987239 0.316219 Hg\n0.491873 0.452801 0.182971 Hg\n0.221793 0.854584 0.526409 Hg\n0.685161 0.322641 0.004569 Hg\n0.048614 0.358430 0.317464 Hg\n0.889967 0.883375 0.115189 Hg\n0.545549 0.810057 0.177480 Hg\n0.174800 0.501745 0.132389 Hg\n",
"nsites": 50,
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"elements": [
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"Hg"
],
"chemical_system": "Ag-Hg",
"density": 12.350975691893154,
"density_atomic": 0.045491579127467915,
"volume": 1099.104514703687,
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"formula_full": "Ag20 Hg30",
"formula_reduced": "Ag2Hg3",
"formula_anonymous": "A2B3",
"energy": -61.64558409000001,
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"updated_at": "2021-11-28T01:35:36.262000Z",
"spacegroup": 1
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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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"Hg",
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"density": 0.47931336663680835,
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"volume": 1276.0453405529165,
"volume_molar": 192.11311642379496,
"formula_full": "Na2 Hg1 Sb1",
"formula_reduced": "Na2HgSb",
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"energy": -4.9271922,
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"updated_at": "2021-11-28T01:39:43.596000Z",
"spacegroup": 71
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{
"id": "mp-1194397",
"created_at": "2022-09-04T14:43:24.503102Z",
"structure_string": "Be2 Zn26\n1.0\n0.000000 6.098973 6.098973\n6.098973 0.000000 6.098973\n6.098973 6.098973 0.000000\nBe Zn\n2 26\ndirect\n0.250000 0.250000 0.250000 Be\n0.750000 0.750000 0.750000 Be\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.802034 0.561251 0.197966 Zn\n0.197966 0.438749 0.802034 Zn\n0.561251 0.802034 0.438749 Zn\n0.438749 0.197966 0.561251 Zn\n0.302034 0.938749 0.697966 Zn\n0.697966 0.061251 0.302034 Zn\n0.938749 0.302034 0.061251 Zn\n0.061251 0.697966 0.938749 Zn\n0.197966 0.802034 0.561251 Zn\n0.802034 0.197966 0.438749 Zn\n0.438749 0.561251 0.802034 Zn\n0.561251 0.438749 0.197966 Zn\n0.697966 0.302034 0.938749 Zn\n0.302034 0.697966 0.061251 Zn\n0.061251 0.938749 0.302034 Zn\n0.938749 0.061251 0.697966 Zn\n0.561251 0.197966 0.802034 Zn\n0.438749 0.802034 0.197966 Zn\n0.802034 0.438749 0.561251 Zn\n0.197966 0.561251 0.438749 Zn\n0.938749 0.697966 0.302034 Zn\n0.061251 0.302034 0.697966 Zn\n0.302034 0.061251 0.938749 Zn\n0.697966 0.938749 0.061251 Zn\n",
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"formula_full": "Be2 Zn26",
"formula_reduced": "BeZn13",
"formula_anonymous": "AB13",
"energy": -34.47201448,
"energy_per_atom": -1.2311433742857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.47201448,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.209000Z",
"spacegroup": 226
}
]
}