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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=62",
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"results": [
{
"id": "mp-30491",
"created_at": "2022-09-04T14:41:51.406945Z",
"structure_string": "Mg2 Cd6\n1.0\n3.178666 -5.505612 0.000000\n3.178666 5.505612 0.000000\n0.000000 0.000000 5.042172\nMg Cd\n2 6\ndirect\n0.666667 0.333333 0.750000 Mg\n0.333333 0.666667 0.250000 Mg\n0.665962 0.832981 0.750000 Cd\n0.334038 0.167019 0.250000 Cd\n0.832981 0.167019 0.250000 Cd\n0.167019 0.334038 0.750000 Cd\n0.167019 0.832981 0.750000 Cd\n0.832981 0.665962 0.250000 Cd\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Cd-Mg",
"density": 6.80353923825999,
"density_atomic": 0.0453306385200381,
"volume": 176.48107904907747,
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"formula_full": "Mg2 Cd6",
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"spacegroup": 194
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{
"id": "mp-1095934",
"created_at": "2022-09-04T14:42:06.517645Z",
"structure_string": "Ba2 Zn1 Au1\n1.0\n-6.346188 6.643510 9.407967\n6.346188 -6.643510 9.407967\n6.346188 6.643510 -9.407967\nBa Zn Au\n2 1 1\ndirect\n0.000000 0.255638 0.255638 Ba\n0.000000 0.744362 0.744362 Ba\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Au-Ba-Zn",
"density": 0.5620578178165135,
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"volume": 1586.59581092239,
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"formula_full": "Ba2 Zn1 Au1",
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"total_magnetization": 2.0352582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.175000Z",
"spacegroup": 71
},
{
"id": "mp-1098082",
"created_at": "2022-09-04T14:47:10.498741Z",
"structure_string": "Cs1 Rb1 Mg6\n1.0\n5.042742 0.000000 0.000000\n0.000000 7.539919 0.000000\n0.000000 3.603194 7.907459\nCs Rb Mg\n1 1 6\ndirect\n0.000000 0.819561 0.863140 Cs\n0.000000 0.324669 0.852261 Rb\n0.000000 0.328147 0.342150 Mg\n0.000000 0.830669 0.342228 Mg\n0.500000 0.223541 0.553368 Mg\n0.500000 0.724096 0.552936 Mg\n0.500000 0.126261 0.244027 Mg\n0.500000 0.623055 0.249891 Mg\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Rb",
"Mg"
],
"chemical_system": "Cs-Mg-Rb",
"density": 2.011511586368147,
"density_atomic": 0.026608451966249082,
"volume": 300.6563482215135,
"volume_molar": 22.632435617219127,
"formula_full": "Cs1 Rb1 Mg6",
"formula_reduced": "CsRbMg6",
"formula_anonymous": "ABC6",
"energy": -9.31082591,
"energy_per_atom": -1.16385323875,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -9.31082591,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.342000Z",
"spacegroup": 6
},
{
"id": "mp-1016273",
"created_at": "2022-09-04T14:42:27.263720Z",
"structure_string": "Cs2 Mg12 Cd2\n1.0\n5.443212 0.000000 0.000000\n0.000000 6.957634 0.000000\n0.000000 0.000000 12.191940\nCs Mg Cd\n2 12 2\ndirect\n0.500000 0.000000 0.166941 Cs\n0.500000 0.500000 0.666941 Cs\n0.500000 0.243656 0.417821 Mg\n0.500000 0.756344 0.417821 Mg\n0.000000 0.724491 0.075268 Mg\n0.000000 0.275509 0.075268 Mg\n0.000000 0.000000 0.350917 Mg\n0.000000 0.500000 0.333689 Mg\n0.500000 0.743656 0.917821 Mg\n0.500000 0.256344 0.917821 Mg\n0.000000 0.224491 0.575268 Mg\n0.000000 0.775509 0.575268 Mg\n0.000000 0.500000 0.850917 Mg\n0.000000 0.000000 0.833689 Mg\n0.500000 0.500000 0.162271 Cd\n0.500000 0.000000 0.662271 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cs",
"Mg",
"Cd"
],
"chemical_system": "Cd-Cs-Mg",
"density": 2.8133828957974774,
"density_atomic": 0.034652162091871073,
"volume": 461.7316506133215,
"volume_molar": 17.378831208378518,
"formula_full": "Cs2 Mg12 Cd2",
"formula_reduced": "CsMg6Cd",
"formula_anonymous": "ABC6",
"energy": -18.64769135,
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"updated_at": "2021-11-28T01:35:48.591000Z",
"spacegroup": 38
},
{
"id": "mp-1232419",
"created_at": "2022-09-04T14:42:16.581585Z",
"structure_string": "Cs3 Ac1\n1.0\n0.000000 5.484541 5.484541\n5.484541 0.000000 5.484541\n5.484541 5.484541 0.000000\nCs Ac\n3 1\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Ac\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Cs",
"Ac"
],
"chemical_system": "Ac-Cs",
"density": 3.149022376973841,
"density_atomic": 0.01212297287378052,
"volume": 329.95207047366836,
"volume_molar": 49.67544531114677,
"formula_full": "Cs3 Ac1",
"formula_reduced": "Cs3Ac",
"formula_anonymous": "AB3",
"energy": -4.66368375,
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"energy_uncorrected": -4.66368375,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.412000Z",
"spacegroup": 225
},
{
"id": "mp-31216",
"created_at": "2022-09-04T14:41:25.159952Z",
"structure_string": "Ba2 Cd22\n1.0\n-6.125469 6.125469 3.950602\n6.125469 -6.125469 3.950602\n6.125469 6.125469 -3.950602\nBa Cd\n2 22\ndirect\n0.750000 0.250000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.922277 0.005959 0.325581 Cd\n0.680378 0.596697 0.674419 Cd\n0.250000 0.750000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.125000 0.875000 0.250000 Cd\n0.125000 0.375000 0.250000 Cd\n0.125000 0.875000 0.750000 Cd\n0.625000 0.875000 0.750000 Cd\n0.922277 0.596697 0.916319 Cd\n0.846697 0.430378 0.174419 Cd\n0.255959 0.672277 0.825581 Cd\n0.680378 0.005959 0.083681 Cd\n0.403303 0.077723 0.083681 Cd\n0.994041 0.319622 0.916319 Cd\n0.569622 0.153303 0.825581 Cd\n0.327723 0.744041 0.174419 Cd\n0.327723 0.153303 0.583681 Cd\n0.403303 0.319622 0.325581 Cd\n0.994041 0.077723 0.674419 Cd\n0.569622 0.744041 0.416319 Cd\n0.846697 0.672277 0.416319 Cd\n0.255959 0.430378 0.583681 Cd\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Ba",
"Cd"
],
"chemical_system": "Ba-Cd",
"density": 7.695127424486947,
"density_atomic": 0.04047708963356457,
"volume": 592.9280048854754,
"volume_molar": 14.87789960819292,
"formula_full": "Ba2 Cd22",
"formula_reduced": "BaCd11",
"formula_anonymous": "AB11",
"energy": -27.984127110000003,
"energy_per_atom": -1.16600529625,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0001809,
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"updated_at": "2021-11-28T01:35:17.957000Z",
"spacegroup": 141
},
{
"id": "mp-739212",
"created_at": "2022-09-04T14:48:27.107495Z",
"structure_string": "Sb2 F13\n1.0\n5.352293 0.000000 0.000000\n-0.654355 6.829424 0.000000\n-0.630776 -3.484289 6.839250\nSb F\n2 13\ndirect\n0.815107 0.413068 0.714905 Sb\n0.184893 0.586932 0.285095 Sb\n0.612004 0.422075 0.065430 F\n0.387996 0.577925 0.934570 F\n0.000000 0.000000 0.000000 F\n0.124005 0.643474 0.639540 F\n0.875995 0.356526 0.360460 F\n0.934771 0.172553 0.706968 F\n0.065229 0.827447 0.293032 F\n0.637608 0.783593 0.456918 F\n0.362392 0.216407 0.543082 F\n0.529660 0.130303 0.828196 F\n0.470340 0.869697 0.171804 F\n0.724205 0.592954 0.764975 F\n0.275795 0.407046 0.235025 F\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Sb",
"F"
],
"chemical_system": "F-Sb",
"density": 3.258029424086303,
"density_atomic": 0.06000104628556211,
"volume": 249.99564055284497,
"volume_molar": 10.036726245303976,
"formula_full": "Sb2 F13",
"formula_reduced": "Sb2F13",
"formula_anonymous": "A2B13",
"energy": -17.49934177,
"energy_per_atom": -1.1666227846666668,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:36.618000Z",
"spacegroup": 2
},
{
"id": "mp-1093760",
"created_at": "2022-09-04T14:42:16.047472Z",
"structure_string": "K2 Rb1 Bi1\n1.0\n-7.562770 7.746729 10.539607\n7.562770 -7.746729 10.539607\n7.562770 7.746729 -10.539607\nK Rb Bi\n2 1 1\ndirect\n0.722165 0.000000 0.722165 K\n0.277835 0.000000 0.277835 K\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.500000 Bi\n",
"nsites": 4,
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"elements": [
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"Rb",
"Bi"
],
"chemical_system": "Bi-K-Rb",
"density": 0.25053043814488385,
"density_atomic": 0.0016194827500014474,
"volume": 2469.9244249414974,
"volume_molar": 371.8558138389938,
"formula_full": "K2 Rb1 Bi1",
"formula_reduced": "K2RbBi",
"formula_anonymous": "ABC2",
"energy": -4.66687083,
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"updated_at": "2021-11-28T01:35:38.162000Z",
"spacegroup": 71
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{
"id": "mp-1408",
"created_at": "2022-09-04T14:47:55.747892Z",
"structure_string": "Mg1 Hg1\n1.0\n3.499559 0.000000 0.000000\n0.000000 3.499559 0.000000\n0.000000 0.000000 3.499559\nMg Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 2,
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"elements": [
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"density": 8.713425817011279,
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"volume": 42.85879529196474,
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"formula_full": "Mg1 Hg1",
"formula_reduced": "MgHg",
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"updated_at": "2021-11-28T01:38:18.130000Z",
"spacegroup": 221
},
{
"id": "mp-1093949",
"created_at": "2022-09-04T14:43:01.651179Z",
"structure_string": "Ba2 Tl1 Ag1\n1.0\n-6.535605 7.203527 10.191483\n6.535605 -7.203527 10.191483\n6.535605 7.203527 -10.191483\nBa Tl Ag\n2 1 1\ndirect\n0.000000 0.245613 0.245613 Ba\n0.000000 0.754387 0.754387 Ba\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
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"density": 0.5077955801604653,
"density_atomic": 0.002084162756756562,
"volume": 1919.2359075761062,
"volume_molar": 288.94771967674154,
"formula_full": "Ba2 Tl1 Ag1",
"formula_reduced": "Ba2TlAg",
"formula_anonymous": "ABC2",
"energy": -4.67148802,
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"total_magnetization": 4.1e-06,
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"updated_at": "2021-11-28T01:36:06.637000Z",
"spacegroup": 71
},
{
"id": "mp-1093564",
"created_at": "2022-09-04T14:48:19.937106Z",
"structure_string": "Li1 Mg1 Ga2\n1.0\n-5.440809 5.469153 7.751958\n5.440809 -5.469153 7.751958\n5.440809 5.469153 -7.751958\nLi Mg Ga\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Mg\n0.245791 0.000000 0.245791 Ga\n0.754209 0.000000 0.754209 Ga\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ga-Li-Mg",
"density": 0.307190166228093,
"density_atomic": 0.004335159050811227,
"volume": 922.688176631372,
"volume_molar": 138.91395193154662,
"formula_full": "Li1 Mg1 Ga2",
"formula_reduced": "LiMgGa2",
"formula_anonymous": "ABC2",
"energy": -4.6792511,
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"updated_at": "2021-11-28T01:39:03.437000Z",
"spacegroup": 71
},
{
"id": "mp-1096035",
"created_at": "2022-09-04T14:40:21.433273Z",
"structure_string": "Ca2 Tl1 Ag1\n1.0\n-6.243514 6.634311 9.606341\n6.243514 -6.634311 9.606341\n6.243514 6.634311 -9.606341\nCa Tl Ag\n2 1 1\ndirect\n0.000000 0.239583 0.239583 Ca\n0.000000 0.760417 0.760417 Ca\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
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"density_atomic": 0.0025131423280925222,
"volume": 1591.6328953147688,
"volume_molar": 239.62593334579708,
"formula_full": "Ca2 Tl1 Ag1",
"formula_reduced": "Ca2TlAg",
"formula_anonymous": "ABC2",
"energy": -4.68125084,
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"updated_at": "2021-11-28T01:34:52.934000Z",
"spacegroup": 71
}
]
}