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{
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"results": [
{
"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",
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"density": 11.437978391191745,
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{
"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,
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"density": 11.33968812672944,
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"formula_full": "Sn2 Hg6",
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"updated_at": "2021-11-28T01:35:56.977000Z",
"spacegroup": 194
},
{
"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,
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"elements": [
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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",
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"formula_anonymous": "AB3",
"energy": -4.53316365,
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"energy_uncorrected": -4.53316365,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.656000Z",
"spacegroup": 225
},
{
"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": [
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"Si",
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],
"chemical_system": "Ni-Si-Zn",
"density": 0.42502208374103917,
"density_atomic": 0.0041528530395530325,
"volume": 8187.142592375334,
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"formula_full": "Zn24 Si2 Ni8",
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"formula_anonymous": "AB4C12",
"energy": -38.51056571,
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"band_gap": 0.2053000000000002,
"is_gap_direct": true,
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"updated_at": "2021-11-28T01:38:31.546000Z",
"spacegroup": 227
},
{
"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,
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"updated_at": "2021-11-28T01:34:29.695000Z",
"spacegroup": 71
},
{
"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,
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"elements": [
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"Fe"
],
"chemical_system": "Fe-K",
"density": 0.3419623530735992,
"density_atomic": 0.004851495691024751,
"volume": 4122.440021331962,
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"formula_full": "K16 Fe4",
"formula_reduced": "K4Fe",
"formula_anonymous": "AB4",
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"spacegroup": 88
},
{
"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",
"nsites": 4,
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"elements": [
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"P"
],
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"density": 11.389469410879027,
"density_atomic": 0.04335972449949221,
"volume": 92.25150865630718,
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"formula_full": "Hg3 P1",
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"updated_at": "2021-11-28T01:37:02.562000Z",
"spacegroup": 225
},
{
"id": "mp-1096346",
"created_at": "2022-09-04T14:42:38.171954Z",
"structure_string": "Li2 Mg1 Ag1\n1.0\n-5.583944 5.604012 7.886966\n5.583944 -5.604012 7.886966\n5.583944 5.604012 -7.886966\nLi Mg Ag\n2 1 1\ndirect\n0.271065 0.000000 0.271065 Li\n0.728935 0.000000 0.728935 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Ag\n",
"nsites": 4,
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"elements": [
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"Mg",
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],
"chemical_system": "Ag-Li-Mg",
"density": 0.24567222009374184,
"density_atomic": 0.004051817917438032,
"volume": 987.2111929771029,
"volume_molar": 148.62811909889092,
"formula_full": "Li2 Mg1 Ag1",
"formula_reduced": "Li2MgAg",
"formula_anonymous": "ABC2",
"energy": -4.52332055,
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"updated_at": "2021-11-28T01:35:51.495000Z",
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{
"id": "mp-1096192",
"created_at": "2022-09-04T14:46:08.528655Z",
"structure_string": "Li1 Mg1 In2\n1.0\n-5.750608 5.890271 8.360420\n5.750608 -5.890271 8.360420\n5.750608 5.890271 -8.360420\nLi Mg In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Mg\n0.000000 0.245239 0.245239 In\n0.000000 0.754761 0.754761 In\n",
"nsites": 4,
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"elements": [
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"chemical_system": "In-Li-Mg",
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"volume": 1132.7579720770602,
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"formula_full": "Li1 Mg1 In2",
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{
"id": "mp-1096325",
"created_at": "2022-09-04T14:47:07.641958Z",
"structure_string": "Y1 Tl1 Hg2\n1.0\n-6.185151 6.286854 8.887899\n6.185151 -6.286854 8.887899\n6.185151 6.286854 -8.887899\nY Tl Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Tl\n0.000000 0.250028 0.250028 Hg\n0.000000 0.749972 0.749972 Hg\n",
"nsites": 4,
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"elements": [
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"volume": 1382.4288340766375,
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"formula_full": "Y1 Tl1 Hg2",
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"energy": -4.52189705,
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"updated_at": "2021-11-28T01:37:58.703000Z",
"spacegroup": 71
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{
"id": "mp-1095859",
"created_at": "2022-09-04T14:41:51.930607Z",
"structure_string": "Ba2 Al1 Tl1\n1.0\n-6.341976 7.233343 10.235678\n6.341976 -7.233343 10.235678\n6.341976 7.233343 -10.235678\nBa Al Tl\n2 1 1\ndirect\n0.000000 0.246483 0.246483 Ba\n0.000000 0.753517 0.753517 Ba\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Tl\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.44737892621343994,
"density_atomic": 0.0021297063762290057,
"volume": 1878.1931841152,
"volume_molar": 282.76859323035825,
"formula_full": "Ba2 Al1 Tl1",
"formula_reduced": "Ba2AlTl",
"formula_anonymous": "ABC2",
"energy": -4.52139518,
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"updated_at": "2021-11-28T01:35:26.120000Z",
"spacegroup": 71
},
{
"id": "mp-1093785",
"created_at": "2022-09-04T14:48:28.700892Z",
"structure_string": "Ba2 Tl1 In1\n1.0\n-6.386570 7.218102 10.204812\n6.386570 -7.218102 10.204812\n6.386570 7.218102 -10.204812\nBa Tl In\n2 1 1\ndirect\n0.000000 0.249844 0.249844 Ba\n0.000000 0.750156 0.750156 Ba\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"density_atomic": 0.0021257113933899428,
"volume": 1881.7229904484198,
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"formula_full": "Ba2 Tl1 In1",
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"band_gap": 0.6467000000000003,
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"updated_at": "2021-11-28T01:39:40.234000Z",
"spacegroup": 71
}
]
}