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{
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"results": [
{
"id": "mp-1184574",
"created_at": "2022-09-04T14:45:30.358679Z",
"structure_string": "Hg3 P1\n1.0\n0.000000 3.586310 3.586310\n3.586310 0.000000 3.586310\n3.586310 3.586310 0.000000\nHg P\n3 1\ndirect\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 P\n",
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{
"id": "mp-1182806",
"created_at": "2022-09-04T14:45:23.282095Z",
"structure_string": "K16 Fe4\n1.0\n-6.428810 6.428822 24.936320\n6.428810 -6.428822 24.936320\n6.428822 6.428810 -24.936320\nK Fe\n16 4\ndirect\n0.773093 0.120274 0.009822 K\n0.110452 0.763272 0.990178 K\n0.639548 0.486728 0.509822 K\n0.976907 0.129726 0.490178 K\n0.879726 0.889548 0.652820 K\n0.236728 0.226907 0.347180 K\n0.513272 0.023093 0.152820 K\n0.870274 0.360452 0.847180 K\n0.609176 0.637768 0.354025 K\n0.283742 0.255151 0.645975 K\n0.466258 0.994849 0.854025 K\n0.140824 0.612232 0.145975 K\n0.362232 0.716258 0.971409 K\n0.744849 0.390824 0.028591 K\n0.005151 0.859176 0.471409 K\n0.387768 0.533742 0.528591 K\n0.993234 0.493234 0.500000 Fe\n0.756766 0.756766 0.000000 Fe\n0.506766 0.006766 0.500000 Fe\n0.243234 0.243234 0.000000 Fe\n",
"nsites": 20,
"nelements": 2,
"elements": [
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"Fe"
],
"chemical_system": "Fe-K",
"density": 0.3419623530735992,
"density_atomic": 0.004851495691024751,
"volume": 4122.440021331962,
"volume_molar": 124.12957041559238,
"formula_full": "K16 Fe4",
"formula_reduced": "K4Fe",
"formula_anonymous": "AB4",
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"updated_at": "2021-11-28T01:36:59.926000Z",
"spacegroup": 88
},
{
"id": "mp-1096163",
"created_at": "2022-09-04T14:39:28.703027Z",
"structure_string": "Mg1 Zr1 Hg2\n1.0\n-5.863318 5.945759 8.436935\n5.863318 -5.945759 8.436935\n5.863318 5.945759 -8.436935\nMg Zr Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Zr\n0.000000 0.247886 0.247886 Hg\n0.000000 0.752114 0.752114 Hg\n",
"nsites": 4,
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"elements": [
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"Zr",
"Hg"
],
"chemical_system": "Hg-Mg-Zr",
"density": 0.7292890252541061,
"density_atomic": 0.00339988749282181,
"volume": 1176.5095193429809,
"volume_molar": 177.12764827408438,
"formula_full": "Mg1 Zr1 Hg2",
"formula_reduced": "MgZrHg2",
"formula_anonymous": "ABC2",
"energy": -4.52947294,
"energy_per_atom": -1.132368235,
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"total_magnetization": 3.7812356,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.695000Z",
"spacegroup": 71
},
{
"id": "mp-1208620",
"created_at": "2022-09-04T14:47:59.904459Z",
"structure_string": "Zn24 Si2 Ni8\n1.0\n-15.996837 -15.996837 0.000000\n-15.996837 -0.000000 -15.996837\n0.000000 -15.996837 -15.996837\nZn Si Ni\n24 2 8\ndirect\n0.560286 0.560286 0.189989 Zn\n0.689440 0.189989 0.560286 Zn\n0.189989 0.689440 0.560286 Zn\n0.560286 0.189989 0.560286 Zn\n0.060560 0.189714 0.560011 Zn\n0.189714 0.189714 0.560011 Zn\n0.560286 0.560286 0.689440 Zn\n0.189989 0.560286 0.689440 Zn\n0.189714 0.560011 0.189714 Zn\n0.060560 0.560011 0.189714 Zn\n0.689440 0.560286 0.189989 Zn\n0.189714 0.060560 0.189714 Zn\n0.560011 0.060560 0.189714 Zn\n0.560286 0.689440 0.560286 Zn\n0.560011 0.189714 0.060560 Zn\n0.189714 0.189714 0.060560 Zn\n0.189989 0.560286 0.560286 Zn\n0.560286 0.189989 0.689440 Zn\n0.689440 0.560286 0.560286 Zn\n0.560286 0.689440 0.189989 Zn\n0.189714 0.560011 0.060560 Zn\n0.560011 0.189714 0.189714 Zn\n0.189714 0.060560 0.560011 Zn\n0.060560 0.189714 0.189714 Zn\n-0.000000 -0.000000 0.000000 Si\n0.750000 0.750000 0.750000 Si\n0.787865 0.787865 0.787865 Ni\n0.636404 0.787865 0.787865 Ni\n0.787865 0.636404 0.787865 Ni\n0.113596 0.962135 0.962135 Ni\n0.962135 0.962135 0.962135 Ni\n0.787865 0.787865 0.636404 Ni\n0.962135 0.113596 0.962135 Ni\n0.962135 0.962135 0.113596 Ni\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Zn",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Zn",
"density": 0.42502208374103917,
"density_atomic": 0.0041528530395530325,
"volume": 8187.142592375334,
"volume_molar": 145.01213268669284,
"formula_full": "Zn24 Si2 Ni8",
"formula_reduced": "Zn12SiNi4",
"formula_anonymous": "AB4C12",
"energy": -38.51056571,
"energy_per_atom": -1.1326636973529411,
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"energy_uncorrected": -38.51056571,
"band_gap": 0.2053000000000002,
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"updated_at": "2021-11-28T01:38:31.546000Z",
"spacegroup": 227
},
{
"id": "mp-1185541",
"created_at": "2022-09-04T14:42:58.448556Z",
"structure_string": "Cs1 Na3\n1.0\n0.000000 4.731122 4.731122\n4.731122 0.000000 4.731122\n4.731122 4.731122 0.000000\nCs Na\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Na"
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"chemical_system": "Cs-Na",
"density": 1.5827367371963954,
"density_atomic": 0.0188858942702684,
"volume": 211.79828409275285,
"volume_molar": 31.886976988325667,
"formula_full": "Cs1 Na3",
"formula_reduced": "CsNa3",
"formula_anonymous": "AB3",
"energy": -4.53316365,
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"energy_above_hull": null,
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"energy_uncorrected": -4.53316365,
"band_gap": 0.0,
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"total_magnetization": 0.0008974,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.656000Z",
"spacegroup": 225
},
{
"id": "mp-1187088",
"created_at": "2022-09-04T14:42:55.857188Z",
"structure_string": "Sn2 Hg6\n1.0\n3.417566 -5.919398 0.000000\n3.417566 5.919398 0.000000\n0.000000 0.000000 5.215254\nSn Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n0.165547 0.331095 0.250000 Hg\n0.668905 0.834453 0.250000 Hg\n0.165547 0.834453 0.250000 Hg\n0.834453 0.668905 0.750000 Hg\n0.331095 0.165547 0.750000 Hg\n0.834453 0.165547 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sn",
"Hg"
],
"chemical_system": "Hg-Sn",
"density": 11.33968812672944,
"density_atomic": 0.03791316794207456,
"volume": 211.0084815972846,
"volume_molar": 15.88403472165897,
"formula_full": "Sn2 Hg6",
"formula_reduced": "SnHg3",
"formula_anonymous": "AB3",
"energy": -9.07271194,
"energy_per_atom": -1.1340889925,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0009493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.977000Z",
"spacegroup": 194
},
{
"id": "mp-977242",
"created_at": "2022-09-04T14:39:39.402826Z",
"structure_string": "Hg6 Sb2\n1.0\n3.239575 -5.611108 0.000000\n3.239575 5.611108 0.000000\n0.000000 0.000000 5.778561\nHg Sb\n6 2\ndirect\n0.167727 0.335454 0.250000 Hg\n0.664546 0.832273 0.250000 Hg\n0.167727 0.832273 0.250000 Hg\n0.832273 0.664546 0.750000 Hg\n0.335454 0.167727 0.750000 Hg\n0.832273 0.167727 0.750000 Hg\n0.333333 0.666667 0.750000 Sb\n0.666667 0.333333 0.250000 Sb\n",
"nsites": 8,
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"elements": [
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"Sb"
],
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"density": 11.437978391191745,
"density_atomic": 0.03808058596348396,
"volume": 210.08080095383298,
"volume_molar": 15.814201928969059,
"formula_full": "Hg6 Sb2",
"formula_reduced": "Hg3Sb",
"formula_anonymous": "AB3",
"energy": -9.07435615,
"energy_per_atom": -1.13429451875,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:43.756000Z",
"spacegroup": 194
},
{
"id": "mp-1184893",
"created_at": "2022-09-04T14:43:41.929550Z",
"structure_string": "K3 Na1\n1.0\n0.000000 4.995226 4.995226\n4.995226 0.000000 4.995226\n4.995226 4.995226 0.000000\nK Na\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Na\n",
"nsites": 4,
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"elements": [
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"density": 0.9344668270302063,
"density_atomic": 0.016045918057201455,
"volume": 249.28458351467077,
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"formula_full": "K3 Na1",
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"energy": -4.54216289,
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"updated_at": "2021-11-28T01:36:15.921000Z",
"spacegroup": 225
},
{
"id": "mp-1183999",
"created_at": "2022-09-04T14:42:02.321089Z",
"structure_string": "Cs1 Yb3\n1.0\n5.922067 0.000000 0.000000\n0.000000 5.922067 0.000000\n0.000000 0.000000 5.922067\nCs Yb\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n",
"nsites": 4,
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"density": 5.213071681957724,
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"volume": 207.69208661463588,
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"formula_full": "Cs1 Yb3",
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"updated_at": "2021-11-28T01:35:35.420000Z",
"spacegroup": 221
},
{
"id": "mp-1206939",
"created_at": "2022-09-04T14:42:39.703027Z",
"structure_string": "Na2 Mg2 As1\n1.0\n6.314595 0.000000 0.000000\n0.000000 6.314595 0.000000\n0.000000 0.000000 15.549205\nNa Mg As\n2 2 1\ndirect\n0.500000 0.500000 0.181585 Na\n0.500000 0.500000 0.818415 Na\n0.500000 0.500000 0.604443 Mg\n0.500000 0.500000 0.395557 Mg\n0.500000 0.500000 0.000000 As\n",
"nsites": 5,
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"density": 0.45399194384762664,
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"volume": 620.0107108006276,
"volume_molar": 74.67583546298064,
"formula_full": "Na2 Mg2 As1",
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"energy": -5.679506720000001,
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"updated_at": "2021-11-28T01:35:51.133000Z",
"spacegroup": 123
},
{
"id": "mp-1095724",
"created_at": "2022-09-04T14:42:20.904201Z",
"structure_string": "Ba1 Li2 Pb1\n1.0\n-6.288358 6.440399 8.958174\n6.288358 -6.440399 8.958174\n6.288358 6.440399 -8.958174\nBa Li Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.286742 0.286742 Li\n0.000000 0.713258 0.713258 Li\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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"elements": [
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"density": 0.4101082319306902,
"density_atomic": 0.0027563253159098447,
"volume": 1451.2075105618026,
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"formula_full": "Ba1 Li2 Pb1",
"formula_reduced": "BaLi2Pb",
"formula_anonymous": "ABC2",
"energy": -4.54492688,
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"updated_at": "2021-11-28T01:35:49.795000Z",
"spacegroup": 71
},
{
"id": "mp-1184844",
"created_at": "2022-09-04T14:40:27.918189Z",
"structure_string": "K3 Na1\n1.0\n6.304846 0.000000 0.000000\n0.000000 6.304846 0.000000\n0.000000 0.000000 6.304846\nK Na\n3 1\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Na\n",
"nsites": 4,
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"density": 0.9294710357053538,
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"volume": 250.62445717603453,
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"formula_full": "K3 Na1",
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"updated_at": "2021-11-28T01:35:03.685000Z",
"spacegroup": 221
}
]
}