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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=12185",
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"results": [
{
"id": "mp-30488",
"created_at": "2022-09-04T14:41:05.505628Z",
"structure_string": "Cd1 Hg2\n1.0\n-2.052865 2.052865 4.492229\n2.052865 -2.052865 4.492229\n2.052865 2.052865 -4.492229\nCd Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.333281 0.333281 0.000000 Hg\n0.666719 0.666719 0.000000 Hg\n",
"nsites": 3,
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"elements": [
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"density": 11.262215753654495,
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"volume": 75.72558885469955,
"volume_molar": 15.201005173896263,
"formula_full": "Cd1 Hg2",
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"updated_at": "2021-11-28T01:35:13.752000Z",
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},
{
"id": "mp-1093699",
"created_at": "2022-09-04T14:39:36.521986Z",
"structure_string": "Li1 Mg1 Hg2\n1.0\n-5.735928 5.804145 8.205321\n5.735928 -5.804145 8.205321\n5.735928 5.804145 -8.205321\nLi Mg Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Mg\n0.000000 0.239725 0.239725 Hg\n0.000000 0.760275 0.760275 Hg\n",
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"elements": [
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],
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"density": 0.6571482929291771,
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"volume": 1092.6913668342422,
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"formula_full": "Li1 Mg1 Hg2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:30.145000Z",
"spacegroup": 71
},
{
"id": "mp-1096727",
"created_at": "2022-09-04T14:40:26.280361Z",
"structure_string": "Ba2 Li1 Mg1\n1.0\n-6.975387 7.610045 9.866200\n6.975387 -7.610045 9.866200\n6.975387 7.610045 -9.866200\nBa Li Mg\n2 1 1\ndirect\n0.749958 0.000000 0.749958 Ba\n0.250042 0.000000 0.250042 Ba\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Mg\n",
"nsites": 4,
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"elements": [
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"Li",
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],
"chemical_system": "Ba-Li-Mg",
"density": 0.24247286038432367,
"density_atomic": 0.00190938959950159,
"volume": 2094.910332099915,
"volume_molar": 315.39612248710085,
"formula_full": "Ba2 Li1 Mg1",
"formula_reduced": "Ba2LiMg",
"formula_anonymous": "ABC2",
"energy": -1.88659108,
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"energy_uncorrected": -1.88659108,
"band_gap": 0.0,
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"total_magnetization": 0.9994844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.849000Z",
"spacegroup": 71
},
{
"id": "mp-1095776",
"created_at": "2022-09-04T14:41:49.726763Z",
"structure_string": "Li1 Cd2 Hg1\n1.0\n-5.825904 5.915522 8.365056\n5.825904 -5.915522 8.365056\n5.825904 5.915522 -8.365056\nLi Cd Hg\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.241485 0.241485 Cd\n0.000000 0.758515 0.758515 Cd\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cd-Hg-Li",
"density": 0.6225902746649679,
"density_atomic": 0.0034687639693816727,
"volume": 1153.1485091829477,
"volume_molar": 173.6105659870966,
"formula_full": "Li1 Cd2 Hg1",
"formula_reduced": "LiCd2Hg",
"formula_anonymous": "ABC2",
"energy": -1.87938963,
"energy_per_atom": -0.4698474075,
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"energy_uncorrected": -1.87938963,
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"is_gap_direct": true,
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"total_magnetization": 0.0029032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.840000Z",
"spacegroup": 71
},
{
"id": "mp-1395639",
"created_at": "2022-09-04T14:43:17.626611Z",
"structure_string": "Na2 Li4 Ru12 O24\n1.0\n5.624188 0.000000 0.000000\n-0.111659 9.510035 0.000000\n-2.717174 -4.770714 8.205799\nNa Li Ru O\n2 4 12 24\ndirect\n0.751513 0.983784 0.001110 Na\n0.248487 0.016216 0.998890 Na\n0.299584 0.664101 0.664813 Li\n0.700416 0.335899 0.335187 Li\n0.805591 0.670607 0.668041 Li\n0.194409 0.329393 0.331959 Li\n0.468027 0.977010 0.358351 Ru\n0.531973 0.022990 0.641649 Ru\n0.920516 0.983358 0.361391 Ru\n0.079484 0.016642 0.638609 Ru\n0.841563 0.343848 0.018822 Ru\n0.158437 0.656152 0.981178 Ru\n0.385762 0.335664 0.020280 Ru\n0.614238 0.664336 0.979720 Ru\n0.183153 0.645388 0.340032 Ru\n0.816847 0.354612 0.659968 Ru\n0.727602 0.635863 0.340169 Ru\n0.272398 0.364137 0.659831 Ru\n0.585757 0.525851 0.594317 O\n0.414243 0.474149 0.405683 O\n0.071959 0.548796 0.593781 O\n0.928041 0.451204 0.406219 O\n0.323769 0.729900 0.098173 O\n0.676231 0.270100 0.901827 O\n0.830847 0.698773 0.097729 O\n0.169153 0.301227 0.902271 O\n0.021924 0.174594 0.722739 O\n0.978076 0.825406 0.277261 O\n0.518109 0.203921 0.698642 O\n0.481891 0.796079 0.301358 O\n0.276455 0.095309 0.202915 O\n0.723545 0.904691 0.797085 O\n0.785060 0.102131 0.174254 O\n0.214940 0.897869 0.825746 O\n0.591952 0.861047 0.551657 O\n0.408048 0.138953 0.448343 O\n0.111287 0.875329 0.525787 O\n0.888713 0.124671 0.474213 O\n0.450599 0.585203 0.863397 O\n0.549401 0.414797 0.136603 O\n0.933141 0.598901 0.874884 O\n0.066859 0.401099 0.125116 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
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"Li",
"Ru",
"O"
],
"chemical_system": "Li-Na-O-Ru",
"density": 6.3204897611096085,
"density_atomic": 0.09569438835073722,
"volume": 438.8972093751455,
"volume_molar": 6.293097081019805,
"formula_full": "Na2 Li4 Ru12 O24",
"formula_reduced": "NaLi2(RuO2)6",
"formula_anonymous": "AB2C6D12",
"energy": -19.68927667,
"energy_per_atom": -0.4687923016666667,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.970000Z",
"spacegroup": 2
},
{
"id": "mp-1097272",
"created_at": "2022-09-04T14:39:28.590871Z",
"structure_string": "Sr2 Li1 Mg1\n1.0\n-6.712454 7.375467 9.493325\n6.712454 -7.375467 9.493325\n6.712454 7.375467 -9.493325\nSr Li Mg\n2 1 1\ndirect\n0.753374 0.000000 0.753374 Sr\n0.246626 0.000000 0.246626 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Li",
"Mg"
],
"chemical_system": "Li-Mg-Sr",
"density": 0.18238558969904387,
"density_atomic": 0.002127702012035324,
"volume": 1879.9625029134916,
"volume_molar": 283.0349704016739,
"formula_full": "Sr2 Li1 Mg1",
"formula_reduced": "Sr2LiMg",
"formula_anonymous": "ABC2",
"energy": -1.86530284,
"energy_per_atom": -0.46632571,
"energy_above_hull": null,
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"decomposes_to": null,
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"total_magnetization": 0.0070063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.555000Z",
"spacegroup": 71
},
{
"id": "mp-1226757",
"created_at": "2022-09-04T14:42:45.577913Z",
"structure_string": "Cd1 Hg2\n1.0\n0.000000 0.000000 -3.388909\n-1.996539 1.996539 1.694455\n6.080794 6.080794 1.694455\nCd Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.664943 0.000000 0.329885 Hg\n0.335057 0.000000 0.670115 Hg\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"Hg"
],
"chemical_system": "Cd-Hg",
"density": 10.364265035824195,
"density_atomic": 0.03645803544527595,
"volume": 82.28638661847386,
"volume_molar": 16.51800676160767,
"formula_full": "Cd1 Hg2",
"formula_reduced": "CdHg2",
"formula_anonymous": "AB2",
"energy": -1.38860744,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1.38860744,
"band_gap": 0.0,
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"is_magnetic": false,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.916000Z",
"spacegroup": 69
},
{
"id": "mp-1096612",
"created_at": "2022-09-04T14:48:16.236432Z",
"structure_string": "Mg2 Tl1 Cd1\n1.0\n-6.240350 6.504374 8.823433\n6.240350 -6.504374 8.823433\n6.240350 6.504374 -8.823433\nMg Tl Cd\n2 1 1\ndirect\n0.248040 0.000000 0.248040 Mg\n0.751960 0.000000 0.751960 Mg\n0.500000 0.000000 0.500000 Tl\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
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"elements": [
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"Tl",
"Cd"
],
"chemical_system": "Cd-Mg-Tl",
"density": 0.4235558788384849,
"density_atomic": 0.0027922092027623468,
"volume": 1432.5574158421869,
"volume_molar": 215.6765601245876,
"formula_full": "Mg2 Tl1 Cd1",
"formula_reduced": "Mg2TlCd",
"formula_anonymous": "ABC2",
"energy": -1.84454106,
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"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:40:09.403000Z",
"spacegroup": 71
},
{
"id": "mp-1096239",
"created_at": "2022-09-04T14:39:11.582714Z",
"structure_string": "Ca1 Tl1 Hg2\n1.0\n-6.295745 6.632062 8.891611\n6.295745 -6.632062 8.891611\n6.295745 6.632062 -8.891611\nCa Tl Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Tl\n0.746709 0.000000 0.746709 Hg\n0.253291 0.000000 0.253291 Hg\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.721945224803408,
"density_atomic": 0.002693542539040438,
"volume": 1485.033164326776,
"volume_molar": 223.5769687211014,
"formula_full": "Ca1 Tl1 Hg2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:34.997000Z",
"spacegroup": 71
},
{
"id": "mp-1096409",
"created_at": "2022-09-04T14:40:20.308853Z",
"structure_string": "Li1 Zn1 Hg2\n1.0\n-5.536487 5.569827 7.820869\n5.536487 -5.569827 7.820869\n5.536487 5.569827 -7.820869\nLi Zn Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Zn\n0.245556 0.000000 0.245556 Hg\n0.754444 0.000000 0.754444 Hg\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.8150900704373297,
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"volume": 964.6971454151162,
"volume_molar": 145.23855001150045,
"formula_full": "Li1 Zn1 Hg2",
"formula_reduced": "LiZnHg2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:45.698000Z",
"spacegroup": 71
},
{
"id": "mp-1337071",
"created_at": "2022-09-04T14:40:43.129003Z",
"structure_string": "Al2 Si6 Ag2 O16\n1.0\n7.279589 0.000000 0.000000\n-1.390901 7.432535 0.000000\n-2.271061 -3.826843 6.483046\nAl Si Ag O\n2 6 2 16\ndirect\n0.967589 0.349740 0.821427 Al\n0.032411 0.650260 0.178573 Al\n0.482753 0.230919 0.196055 Si\n0.517247 0.769081 0.803945 Si\n0.587624 0.644185 0.174606 Si\n0.412376 0.355815 0.825394 Si\n0.211807 0.773802 0.424004 Si\n0.788193 0.226198 0.575996 Si\n0.130294 0.995525 0.741007 Ag\n0.869706 0.004475 0.258993 Ag\n0.168419 0.278809 0.860843 O\n0.831581 0.721191 0.139157 O\n0.616148 0.737830 0.950540 O\n0.383852 0.262170 0.049460 O\n0.736043 0.248813 0.075157 O\n0.263957 0.751187 0.924843 O\n0.307505 0.003703 0.403489 O\n0.692495 0.996297 0.596511 O\n0.433806 0.726269 0.317886 O\n0.566194 0.273731 0.682114 O\n0.910397 0.213342 0.701662 O\n0.089603 0.786658 0.298338 O\n0.466542 0.392278 0.287256 O\n0.533458 0.607722 0.712744 O\n0.050663 0.612546 0.667529 O\n0.949337 0.387454 0.332471 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"Si",
"Ag",
"O"
],
"chemical_system": "Ag-Al-O-Si",
"density": 3.2863406636487267,
"density_atomic": 0.07412256196058546,
"volume": 350.77039044907076,
"volume_molar": 8.124571791247938,
"formula_full": "Al2 Si6 Ag2 O16",
"formula_reduced": "AlSi3AgO8",
"formula_anonymous": "ABC3D8",
"energy": -11.86092669,
"energy_per_atom": -0.45618948807692306,
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"updated_at": "2021-11-28T01:35:09.858000Z",
"spacegroup": 2
},
{
"id": "mp-1093971",
"created_at": "2022-09-04T14:46:24.868291Z",
"structure_string": "Sr2 Li1 Hg1\n1.0\n-6.599712 7.196462 9.331368\n6.599712 -7.196462 9.331368\n6.599712 7.196462 -9.331368\nSr Li Hg\n2 1 1\ndirect\n0.251407 0.000000 0.251407 Sr\n0.748593 0.000000 0.748593 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Hg-Li-Sr",
"density": 0.3585409751414802,
"density_atomic": 0.002256371795434683,
"volume": 1772.757489742249,
"volume_molar": 266.89487841430196,
"formula_full": "Sr2 Li1 Hg1",
"formula_reduced": "Sr2LiHg",
"formula_anonymous": "ABC2",
"energy": -1.81841803,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:31.663000Z",
"spacegroup": 71
}
]
}