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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=11530",
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"results": [
{
"id": "mp-1074636",
"created_at": "2022-09-04T14:45:17.178863Z",
"structure_string": "Mg8 Si4\n1.0\n5.593831 0.000000 0.000000\n-1.522952 6.360974 0.000000\n-1.419968 -1.532491 6.876602\nMg Si\n8 4\ndirect\n0.722166 0.556932 0.941528 Mg\n0.131817 0.353233 0.809471 Mg\n0.625360 0.072070 0.886437 Mg\n0.425571 0.797989 0.166055 Mg\n0.373571 0.159706 0.496718 Mg\n0.463458 0.653236 0.544940 Mg\n0.070753 0.807546 0.730692 Mg\n0.907733 0.358842 0.318410 Mg\n0.079995 0.040713 0.086376 Si\n0.975653 0.798076 0.311639 Si\n0.419022 0.375223 0.188578 Si\n0.805371 0.026322 0.519156 Si\n",
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"elements": [
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"formula_full": "Mg8 Si4",
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"spacegroup": 1
},
{
"id": "mp-1074676",
"created_at": "2022-09-04T14:40:35.907288Z",
"structure_string": "Mg8 Si4\n1.0\n5.861580 0.000000 0.000000\n-2.803051 5.164176 0.000000\n-0.003387 -2.410166 7.552445\nMg Si\n8 4\ndirect\n0.941625 0.879378 0.818048 Mg\n0.686527 0.358923 0.164932 Mg\n0.185258 0.877184 0.183160 Mg\n0.626145 0.758581 0.455815 Mg\n0.422725 0.855444 0.823393 Mg\n0.638437 0.279355 0.528582 Mg\n0.141543 0.276922 0.543742 Mg\n0.181381 0.367058 0.154650 Mg\n0.128685 0.753374 0.490216 Si\n0.904485 0.374584 0.857937 Si\n0.481501 0.395738 0.858122 Si\n0.662045 0.823816 0.121872 Si\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.2283103060441647,
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"volume": 228.6142529377075,
"volume_molar": 11.472893424442653,
"formula_full": "Mg8 Si4",
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"updated_at": "2021-11-28T01:35:05.328000Z",
"spacegroup": 1
},
{
"id": "mp-1021653",
"created_at": "2022-09-04T14:39:39.069599Z",
"structure_string": "Mg12 V2 Sb2\n1.0\n5.191346 0.000000 0.000000\n0.000000 6.087091 0.000000\n0.000000 0.000000 10.972730\nMg V Sb\n12 2 2\ndirect\n0.500000 0.749055 0.916742 Mg\n0.500000 0.250945 0.916742 Mg\n0.000000 0.258455 0.582893 Mg\n0.000000 0.741545 0.582893 Mg\n0.000000 0.500000 0.830025 Mg\n0.000000 0.000000 0.835954 Mg\n0.500000 0.249055 0.416742 Mg\n0.500000 0.750945 0.416742 Mg\n0.000000 0.758455 0.082893 Mg\n0.000000 0.241545 0.082893 Mg\n0.000000 0.000000 0.330025 Mg\n0.000000 0.500000 0.335954 Mg\n0.500000 0.500000 0.666787 V\n0.500000 0.000000 0.166787 V\n0.500000 0.000000 0.667962 Sb\n0.500000 0.500000 0.167962 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"V",
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],
"chemical_system": "Mg-Sb-V",
"density": 3.0508932870934826,
"density_atomic": 0.046144029899624565,
"volume": 346.740413327666,
"volume_molar": 13.050747351498654,
"formula_full": "Mg12 V2 Sb2",
"formula_reduced": "Mg6VSb",
"formula_anonymous": "ABC6",
"energy": -44.8805808,
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"updated_at": "2021-11-28T01:34:26.368000Z",
"spacegroup": 38
},
{
"id": "mp-1080049",
"created_at": "2022-09-04T14:44:01.045443Z",
"structure_string": "Sr2 Zn4 Sn4\n1.0\n4.660547 0.000000 0.000000\n0.000000 4.674563 0.000000\n0.000000 0.132262 11.513125\nSr Zn Sn\n2 4 4\ndirect\n0.250000 0.741726 0.755151 Sr\n0.750000 0.258274 0.244849 Sr\n0.250000 0.743585 0.360745 Zn\n0.750000 0.256415 0.639255 Zn\n0.250000 0.270173 0.000810 Zn\n0.750000 0.729827 0.999190 Zn\n0.250000 0.773894 0.131058 Sn\n0.750000 0.226106 0.868942 Sn\n0.250000 0.243373 0.499763 Sn\n0.750000 0.756627 0.500237 Sn\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Zn",
"Sn"
],
"chemical_system": "Sn-Sr-Zn",
"density": 6.035837580358007,
"density_atomic": 0.03986840586978297,
"volume": 250.82517802847974,
"volume_molar": 15.105045282395645,
"formula_full": "Sr2 Zn4 Sn4",
"formula_reduced": "Sr(ZnSn)2",
"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:36:35.808000Z",
"spacegroup": 11
},
{
"id": "mp-1022078",
"created_at": "2022-09-04T14:39:20.446770Z",
"structure_string": "Mg12 Nb2 Cu2\n1.0\n4.836606 0.000000 0.000000\n0.000000 6.052544 0.000000\n0.000000 0.000000 10.808511\nMg Nb Cu\n12 2 2\ndirect\n0.000000 0.741265 0.085516 Mg\n0.000000 0.258735 0.085516 Mg\n0.000000 0.000000 0.330619 Mg\n0.500000 0.257421 0.418610 Mg\n0.500000 0.742579 0.418610 Mg\n0.500000 0.000000 0.166869 Mg\n0.000000 0.241265 0.585516 Mg\n0.000000 0.758735 0.585516 Mg\n0.000000 0.500000 0.830619 Mg\n0.500000 0.757421 0.918610 Mg\n0.500000 0.242579 0.918610 Mg\n0.500000 0.500000 0.666869 Mg\n0.500000 0.500000 0.177959 Nb\n0.500000 0.000000 0.677959 Nb\n0.000000 0.500000 0.316300 Cu\n0.000000 0.000000 0.816300 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Nb",
"Cu"
],
"chemical_system": "Cu-Mg-Nb",
"density": 3.1728342982333877,
"density_atomic": 0.05056796167535889,
"volume": 316.4058718189662,
"volume_molar": 11.909004358652075,
"formula_full": "Mg12 Nb2 Cu2",
"formula_reduced": "Mg6NbCu",
"formula_anonymous": "ABC6",
"energy": -44.87530123,
"energy_per_atom": -2.804706326875,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.109000Z",
"spacegroup": 38
},
{
"id": "mp-1112929",
"created_at": "2022-09-04T14:41:45.529742Z",
"structure_string": "Cs2 As1 Au1 I6\n1.0\n0.000000 5.897172 5.897172\n5.897172 0.000000 5.897172\n5.897172 5.897172 0.000000\nCs As Au I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 Au\n0.752276 0.247724 0.247724 I\n0.247724 0.247724 0.752276 I\n0.247724 0.752276 0.752276 I\n0.247724 0.752276 0.247724 I\n0.752276 0.247724 0.752276 I\n0.752276 0.752276 0.247724 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"As",
"Au",
"I"
],
"chemical_system": "As-Au-Cs-I",
"density": 5.2594333523123185,
"density_atomic": 0.024380276116384846,
"volume": 410.16762698923935,
"volume_molar": 24.700871849243743,
"formula_full": "Cs2 As1 Au1 I6",
"formula_reduced": "Cs2AsAuI6",
"formula_anonymous": "ABC2D6",
"energy": -28.04621029,
"energy_per_atom": -2.804621029,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:25.526000Z",
"spacegroup": 225
},
{
"id": "mp-1039154",
"created_at": "2022-09-04T14:43:18.335536Z",
"structure_string": "Mg1 Bi1\n1.0\n3.771803 0.000000 0.000000\n0.000000 3.771803 0.000000\n0.000000 0.000000 3.771803\nMg Bi\n1 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 2,
"nelements": 2,
"elements": [
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"Bi"
],
"chemical_system": "Bi-Mg",
"density": 7.219209618946499,
"density_atomic": 0.037272025181400846,
"volume": 53.65954734861099,
"volume_molar": 16.15726736256101,
"formula_full": "Mg1 Bi1",
"formula_reduced": "MgBi",
"formula_anonymous": "AB",
"energy": -5.609142,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.951000Z",
"spacegroup": 221
},
{
"id": "mp-1094753",
"created_at": "2022-09-04T14:41:59.750030Z",
"structure_string": "Mg2 Sn2\n1.0\n1.667956 -2.888984 0.000000\n1.667956 2.888984 0.000000\n0.000000 0.000000 10.492025\nMg Sn\n2 2\ndirect\n0.666667 0.333333 0.880686 Mg\n0.333333 0.666667 0.119314 Mg\n0.333333 0.666667 0.640214 Sn\n0.666667 0.333333 0.359786 Sn\n",
"nsites": 4,
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],
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"density": 4.697228038803279,
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"volume": 101.11580389454657,
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"updated_at": "2021-11-28T01:35:34.759000Z",
"spacegroup": 164
},
{
"id": "mp-1074619",
"created_at": "2022-09-04T14:43:51.867176Z",
"structure_string": "Mg8 Si4\n1.0\n6.299129 0.000000 0.000000\n2.929397 5.902517 0.000000\n1.804558 2.225683 6.676177\nMg Si\n8 4\ndirect\n0.134049 0.084558 0.199622 Mg\n0.788126 0.470837 0.788078 Mg\n0.852723 0.013044 0.636716 Mg\n0.633875 0.691850 0.137873 Mg\n0.336339 0.982469 0.710054 Mg\n0.320803 0.570561 0.539635 Mg\n0.164148 0.585445 0.982591 Mg\n0.523994 0.248300 0.271526 Mg\n0.479039 0.188456 0.899989 Si\n0.870321 0.006302 0.019848 Si\n0.039380 0.367913 0.425140 Si\n0.857558 0.789797 0.388930 Si\n",
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],
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"volume": 248.22504105409178,
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"formula_full": "Mg8 Si4",
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"updated_at": "2021-11-28T01:36:19.009000Z",
"spacegroup": 1
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{
"id": "mp-567207",
"created_at": "2022-09-04T14:45:18.392913Z",
"structure_string": "Sr2 In8\n1.0\n2.633797 6.086015 0.000000\n-2.633797 6.086015 0.000000\n0.000000 4.283334 9.135051\nSr In\n2 8\ndirect\n0.833958 0.833958 0.708836 Sr\n0.166042 0.166042 0.291164 Sr\n0.152686 0.152686 0.649869 In\n0.564551 0.564551 0.100666 In\n0.847314 0.847314 0.350131 In\n0.422554 0.422554 0.423417 In\n0.435449 0.435449 0.899334 In\n0.849551 0.849551 0.052013 In\n0.577446 0.577446 0.576583 In\n0.150449 0.150449 0.947987 In\n",
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"elements": [
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"density": 6.2018945054722945,
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"volume": 292.8574584458688,
"volume_molar": 17.63628837376873,
"formula_full": "Sr2 In8",
"formula_reduced": "SrIn4",
"formula_anonymous": "AB4",
"energy": -28.0440234,
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"updated_at": "2021-11-28T01:36:57.306000Z",
"spacegroup": 12
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{
"id": "mp-1111705",
"created_at": "2022-09-04T14:45:56.282646Z",
"structure_string": "Na3 Au1 Br6\n1.0\n0.000000 5.474841 5.474841\n5.474841 0.000000 5.474841\n5.474841 5.474841 0.000000\nNa Au Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n0.758610 0.241390 0.241390 Br\n0.241390 0.241390 0.758610 Br\n0.241390 0.758610 0.758610 Br\n0.241390 0.758610 0.241390 Br\n0.758610 0.241390 0.758610 Br\n0.758610 0.758610 0.241390 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.7711219752818583,
"density_atomic": 0.03046880852026299,
"volume": 328.2044978342227,
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"formula_full": "Na3 Au1 Br6",
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"formula_anonymous": "AB3C6",
"energy": -28.04311287,
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"spacegroup": 225
},
{
"id": "mp-1246622",
"created_at": "2022-09-04T14:43:11.126054Z",
"structure_string": "Cd12 Sb4 N4\n1.0\n6.731846 0.000000 0.000000\n0.000000 6.634417 0.000000\n0.000000 0.000000 9.397146\nCd Sb N\n12 4 4\ndirect\n0.771975 0.770303 0.042163 Cd\n0.728025 0.270303 0.457837 Cd\n0.228025 0.229697 0.542163 Cd\n0.271975 0.729697 0.957837 Cd\n0.228025 0.229697 0.957837 Cd\n0.271975 0.729697 0.542163 Cd\n0.771975 0.770303 0.457837 Cd\n0.728025 0.270303 0.042163 Cd\n0.423997 0.987480 0.250000 Cd\n0.076003 0.487480 0.250000 Cd\n0.576003 0.012520 0.750000 Cd\n0.923997 0.512520 0.750000 Cd\n0.507421 0.524074 0.250000 Sb\n0.992579 0.024074 0.250000 Sb\n0.492579 0.475926 0.750000 Sb\n0.007421 0.975926 0.750000 Sb\n0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.000000 N\n",
"nsites": 20,
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"elements": [
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"density": 7.4857797014197756,
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"volume": 419.6941463244568,
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"formula_full": "Cd12 Sb4 N4",
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"updated_at": "2021-11-28T01:36:03.979000Z",
"spacegroup": 62
}
]
}