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{
"id": "mp-1096191",
"created_at": "2022-09-04T14:41:23.447638Z",
"structure_string": "Sr2 Tl1 Zn1\n1.0\n-6.678886 6.935095 9.774679\n6.678886 -6.935095 9.774679\n6.678886 6.935095 -9.774679\nSr Tl Zn\n2 1 1\ndirect\n0.000000 0.259326 0.259326 Sr\n0.000000 0.740674 0.740674 Sr\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Zn\n",
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"volume": 1811.002044930814,
"volume_molar": 272.65273078053013,
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"spacegroup": 71
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{
"id": "mp-1097264",
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"structure_string": "Ba1 Sr1 Li2\n1.0\n-6.924035 7.503776 9.626771\n6.924035 -7.503776 9.626771\n6.924035 7.503776 -9.626771\nBa Sr Li\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.245886 0.000000 0.245886 Li\n0.754114 0.000000 0.754114 Li\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ba-Li-Sr",
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"volume": 2000.6897539539962,
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"formula_full": "Ba1 Sr1 Li2",
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"energy_uncorrected": -2.45863386,
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"updated_at": "2021-11-28T01:36:46.308000Z",
"spacegroup": 71
},
{
"id": "mp-1056027",
"created_at": "2022-09-04T14:41:05.189102Z",
"structure_string": "K1\n1.0\n10.140925 0.000000 0.000000\n0.000000 10.140925 0.000000\n0.000000 0.000000 4.220114\nK\n1\ndirect\n0.000000 0.000000 0.000000 K\n",
"nsites": 1,
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"elements": [
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],
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"density_atomic": 0.0023042026698664123,
"volume": 433.98960216376094,
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"formula_full": "K1",
"formula_reduced": "K",
"formula_anonymous": "A",
"energy": -0.61416936,
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"energy_uncorrected": -0.61416936,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.92e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.210000Z",
"spacegroup": 123
},
{
"id": "mp-1095942",
"created_at": "2022-09-04T14:40:17.124441Z",
"structure_string": "Sr2 Mg1 Tl1\n1.0\n-6.910624 6.935824 9.719393\n6.910624 -6.935824 9.719393\n6.910624 6.935824 -9.719393\nSr Mg Tl\n2 1 1\ndirect\n0.000000 0.268139 0.268139 Sr\n0.000000 0.731861 0.731861 Sr\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Mg",
"Tl"
],
"chemical_system": "Mg-Sr-Tl",
"density": 0.3599472970033645,
"density_atomic": 0.0021465723391848324,
"volume": 1863.435919200847,
"volume_molar": 280.5468350666872,
"formula_full": "Sr2 Mg1 Tl1",
"formula_reduced": "Sr2MgTl",
"formula_anonymous": "ABC2",
"energy": -2.43945031,
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"is_stable": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:51.767000Z",
"spacegroup": 71
},
{
"id": "mp-1097199",
"created_at": "2022-09-04T14:44:14.094660Z",
"structure_string": "Mg2 Cd1 In1\n1.0\n-5.688571 5.973437 8.430717\n5.688571 -5.973437 8.430717\n5.688571 5.973437 -8.430717\nMg Cd In\n2 1 1\ndirect\n0.000000 0.249630 0.249630 Mg\n0.000000 0.750370 0.750370 Mg\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cd",
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],
"chemical_system": "Cd-In-Mg",
"density": 0.39971716078174396,
"density_atomic": 0.003490663767265795,
"volume": 1145.9138624322914,
"volume_molar": 172.52136446006338,
"formula_full": "Mg2 Cd1 In1",
"formula_reduced": "Mg2CdIn",
"formula_anonymous": "ABC2",
"energy": -2.43586294,
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"updated_at": "2021-11-28T01:36:29.928000Z",
"spacegroup": 71
},
{
"id": "mp-1096543",
"created_at": "2022-09-04T14:44:23.752582Z",
"structure_string": "K2 Rb1 Na1\n1.0\n-8.028958 8.471415 11.361430\n8.028958 -8.471415 11.361430\n8.028958 8.471415 -11.361430\nK Rb Na\n2 1 1\ndirect\n0.222398 0.000000 0.222398 K\n0.777602 0.000000 0.777602 K\n0.500000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Na\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Rb",
"Na"
],
"chemical_system": "K-Na-Rb",
"density": 0.10027176523891451,
"density_atomic": 0.0012940523901724572,
"volume": 3091.0649602578483,
"volume_molar": 465.3707072244143,
"formula_full": "K2 Rb1 Na1",
"formula_reduced": "K2RbNa",
"formula_anonymous": "ABC2",
"energy": -2.43078555,
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"updated_at": "2021-11-28T01:36:36.812000Z",
"spacegroup": 71
},
{
"id": "mp-1095812",
"created_at": "2022-09-04T14:43:12.160835Z",
"structure_string": "La1 Zn1 Hg2\n1.0\n-5.961317 6.364137 8.963696\n5.961317 -6.364137 8.963696\n5.961317 6.364137 -8.963696\nLa Zn Hg\n1 1 2\ndirect\n0.000000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Zn\n0.000000 0.235202 0.235202 Hg\n0.000000 0.764798 0.764798 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Zn",
"Hg"
],
"chemical_system": "Hg-La-Zn",
"density": 0.7391463410307186,
"density_atomic": 0.0029405674403362955,
"volume": 1360.281673914795,
"volume_molar": 204.79519283908292,
"formula_full": "La1 Zn1 Hg2",
"formula_reduced": "LaZnHg2",
"formula_anonymous": "ABC2",
"energy": -2.38838417,
"energy_per_atom": -0.5970960425,
"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -2.38838417,
"band_gap": 0.0,
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"total_magnetization": 2.2517959,
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"updated_at": "2021-11-28T01:36:05.391000Z",
"spacegroup": 71
},
{
"id": "mp-1096227",
"created_at": "2022-09-04T14:44:07.657597Z",
"structure_string": "Ca1 Cd2 In1\n1.0\n-6.171129 7.215129 10.273753\n6.171129 -7.215129 10.273753\n6.171129 7.215129 -10.273753\nCa Cd In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.262118 0.262118 Cd\n0.000000 0.737882 0.737882 Cd\n0.000000 0.500000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cd",
"In"
],
"chemical_system": "Ca-Cd-In",
"density": 0.3445977563086004,
"density_atomic": 0.002186060386695095,
"volume": 1829.7756202641935,
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"formula_full": "Ca1 Cd2 In1",
"formula_reduced": "CaCd2In",
"formula_anonymous": "ABC2",
"energy": -2.38388471,
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"energy_above_hull": null,
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"energy_uncorrected": -2.38388471,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.224000Z",
"spacegroup": 71
},
{
"id": "mp-1095721",
"created_at": "2022-09-04T14:39:25.205319Z",
"structure_string": "K2 Na1 Cd1\n1.0\n-7.086283 7.486669 10.019123\n7.086283 -7.486669 10.019123\n7.086283 7.486669 -10.019123\nK Na Cd\n2 1 1\ndirect\n0.750570 0.000000 0.750570 K\n0.249430 0.000000 0.249430 K\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
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"Na",
"Cd"
],
"chemical_system": "Cd-K-Na",
"density": 0.16682002131743395,
"density_atomic": 0.0018813221411730693,
"volume": 2126.1643141593295,
"volume_molar": 320.1015194689086,
"formula_full": "K2 Na1 Cd1",
"formula_reduced": "K2NaCd",
"formula_anonymous": "ABC2",
"energy": -2.36626961,
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"energy_uncorrected": -2.36626961,
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"updated_at": "2021-11-28T01:34:35.647000Z",
"spacegroup": 71
},
{
"id": "mp-1096694",
"created_at": "2022-09-04T14:46:54.279690Z",
"structure_string": "Sr2 Tl1 Hg1\n1.0\n-6.738291 6.865182 9.662687\n6.738291 -6.865182 9.662687\n6.738291 6.865182 -9.662687\nSr Tl Hg\n2 1 1\ndirect\n0.000000 0.260697 0.260697 Sr\n0.000000 0.739303 0.739303 Sr\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Hg-Sr-Tl",
"density": 0.538861376831591,
"density_atomic": 0.0022371766124828097,
"volume": 1787.967913521506,
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"formula_full": "Sr2 Tl1 Hg1",
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"updated_at": "2021-11-28T01:37:44.577000Z",
"spacegroup": 71
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{
"id": "mp-1600",
"created_at": "2022-09-04T14:47:15.109247Z",
"structure_string": "Ba3 Hg33\n1.0\n10.157892 0.000000 0.000000\n0.000000 10.157892 0.000000\n0.000000 0.000000 10.157892\nBa Hg\n3 33\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Hg\n0.152774 0.152774 0.152774 Hg\n0.152774 0.847226 0.152774 Hg\n0.152774 0.152774 0.847226 Hg\n0.847226 0.152774 0.152774 Hg\n0.847226 0.847226 0.152774 Hg\n0.152774 0.847226 0.847226 Hg\n0.847226 0.152774 0.847226 Hg\n0.847226 0.847226 0.847226 Hg\n0.344159 0.344159 0.000000 Hg\n0.344159 0.000000 0.344159 Hg\n0.344159 0.000000 0.655841 Hg\n0.000000 0.344159 0.655841 Hg\n0.000000 0.344159 0.344159 Hg\n0.655841 0.344159 0.000000 Hg\n0.344159 0.655841 0.000000 Hg\n0.655841 0.000000 0.344159 Hg\n0.000000 0.655841 0.655841 Hg\n0.655841 0.000000 0.655841 Hg\n0.000000 0.655841 0.344159 Hg\n0.655841 0.655841 0.000000 Hg\n0.266021 0.266021 0.500000 Hg\n0.266021 0.500000 0.266021 Hg\n0.266021 0.500000 0.733979 Hg\n0.500000 0.266021 0.733979 Hg\n0.500000 0.266021 0.266021 Hg\n0.733979 0.266021 0.500000 Hg\n0.266021 0.733979 0.500000 Hg\n0.733979 0.500000 0.266021 Hg\n0.500000 0.733979 0.733979 Hg\n0.733979 0.500000 0.733979 Hg\n0.500000 0.733979 0.266021 Hg\n0.733979 0.733979 0.500000 Hg\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Ba-Hg",
"density": 11.139950959472307,
"density_atomic": 0.03434723074060282,
"volume": 1048.1194327391115,
"volume_molar": 17.53311877012856,
"formula_full": "Ba3 Hg33",
"formula_reduced": "BaHg11",
"formula_anonymous": "AB11",
"energy": -20.860064380000004,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:59.581000Z",
"spacegroup": 221
},
{
"id": "mp-1095990",
"created_at": "2022-09-04T14:39:27.547239Z",
"structure_string": "Ba2 Na1 Li1\n1.0\n-7.487970 7.796809 10.629054\n7.487970 -7.796809 10.629054\n7.487970 7.796809 -10.629054\nBa Na Li\n2 1 1\ndirect\n0.756389 0.000000 0.756389 Ba\n0.243611 0.000000 0.243611 Ba\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Li\n",
"nsites": 4,
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"elements": [
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"Na",
"Li"
],
"chemical_system": "Ba-Li-Na",
"density": 0.20376129132168608,
"density_atomic": 0.0016114780540120541,
"volume": 2482.1932821494565,
"volume_molar": 373.70293346576057,
"formula_full": "Ba2 Na1 Li1",
"formula_reduced": "Ba2NaLi",
"formula_anonymous": "ABC2",
"energy": -2.31583272,
"energy_per_atom": -0.57895818,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.090000Z",
"spacegroup": 71
}
]
}