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{
"id": "mp-1104106",
"created_at": "2022-09-04T14:47:59.505459Z",
"structure_string": "Ho3 Ga9 Pt2\n1.0\n-2.138226 4.801572 6.244011\n2.138226 -4.801572 6.244011\n2.138226 4.801572 -6.244011\nHo Ga Pt\n3 9 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.303689 0.303689 0.000000 Ho\n0.696311 0.696311 0.000000 Ho\n0.500000 0.000000 0.500000 Ga\n0.712841 0.343786 0.369055 Ga\n0.287159 0.656214 0.630945 Ga\n0.974731 0.343786 0.630945 Ga\n0.025269 0.656214 0.369055 Ga\n0.420992 0.139420 0.281572 Ga\n0.579008 0.860580 0.718428 Ga\n0.857847 0.139420 0.718428 Ga\n0.142153 0.860580 0.281572 Ga\n0.691015 0.500000 0.191015 Pt\n0.308985 0.500000 0.808985 Pt\n",
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{
"id": "mp-1104112",
"created_at": "2022-09-04T14:47:12.033012Z",
"structure_string": "Li2 Ti4 O8\n1.0\n0.000000 -4.016301 0.000000\n-6.014585 2.008151 0.000000\n1.941981 0.000000 -6.305663\nLi Ti O\n2 4 8\ndirect\n0.942922 0.885843 0.650732 Li\n0.057078 0.114157 0.349268 Li\n0.289365 0.578729 0.714573 Ti\n0.710635 0.421271 0.285427 Ti\n0.386469 0.772938 0.291131 Ti\n0.613531 0.227062 0.708869 Ti\n0.350849 0.701697 0.999256 O\n0.649151 0.298303 0.000744 O\n0.226800 0.453599 0.343678 O\n0.773200 0.546401 0.656322 O\n0.114566 0.229133 0.673533 O\n0.885434 0.770867 0.326467 O\n0.439709 0.879417 0.641604 O\n0.560291 0.120583 0.358396 O\n",
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"elements": [
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"formula_full": "Li2 Ti4 O8",
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"updated_at": "2021-11-28T01:37:51.132000Z",
"spacegroup": 12
},
{
"id": "mp-1104114",
"created_at": "2022-09-04T14:47:36.246879Z",
"structure_string": "Eu1 Mo6 Se8\n1.0\n4.899859 -4.802112 0.000000\n4.899859 4.802112 0.000000\n0.193543 0.000000 6.857948\nEu Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Eu\n0.761961 0.576305 0.439785 Mo\n0.439785 0.761961 0.576305 Mo\n0.576305 0.439785 0.761961 Mo\n0.238039 0.423695 0.560215 Mo\n0.560215 0.238039 0.423695 Mo\n0.423695 0.560215 0.238039 Mo\n0.757251 0.757251 0.757251 Se\n0.242749 0.242749 0.242749 Se\n0.249961 0.622458 0.877438 Se\n0.877438 0.249961 0.622458 Se\n0.622458 0.877438 0.249961 Se\n0.750039 0.377542 0.122562 Se\n0.122562 0.750039 0.377542 Se\n0.377542 0.122562 0.750039 Se\n",
"nsites": 15,
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"elements": [
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"chemical_system": "Eu-Mo-Se",
"density": 6.993897307245169,
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"volume": 322.73052998162797,
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"formula_full": "Eu1 Mo6 Se8",
"formula_reduced": "Eu(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -117.7904647,
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"spacegroup": 148
},
{
"id": "mp-1104116",
"created_at": "2022-09-04T14:40:27.840086Z",
"structure_string": "La4 H10\n1.0\n-2.785929 2.785929 5.670570\n2.785929 -2.785929 5.670570\n2.785929 2.785929 -5.670570\nLa H\n4 10\ndirect\n0.504710 0.004710 0.500000 La\n0.245290 0.245290 0.000000 La\n0.995290 0.495290 0.500000 La\n0.754710 0.754710 0.000000 La\n0.606061 0.625000 0.481061 H\n0.143939 0.125000 0.518939 H\n0.606061 0.125000 0.981061 H\n0.143939 0.625000 0.018939 H\n0.375000 0.393939 0.518939 H\n0.875000 0.856061 0.481061 H\n0.875000 0.393939 0.018939 H\n0.375000 0.856061 0.981061 H\n0.750000 0.250000 0.500000 H\n0.000000 0.000000 0.000000 H\n",
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"elements": [
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"chemical_system": "H-La",
"density": 5.335921887629305,
"density_atomic": 0.07952455363700539,
"volume": 176.04625690706598,
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"formula_full": "La4 H10",
"formula_reduced": "La2H5",
"formula_anonymous": "A2B5",
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"updated_at": "2021-11-28T01:34:57.151000Z",
"spacegroup": 141
},
{
"id": "mp-1104117",
"created_at": "2022-09-04T14:42:46.185196Z",
"structure_string": "Sr2 Cd8 Pt4\n1.0\n8.401860 0.000000 0.000000\n0.000000 8.401860 0.000000\n0.000000 0.000000 4.535319\nSr Cd Pt\n2 8 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.343886 0.091365 0.500000 Cd\n0.656114 0.908635 0.500000 Cd\n0.843886 0.408635 0.000000 Cd\n0.156114 0.591365 0.000000 Cd\n0.091365 0.343886 0.500000 Cd\n0.908635 0.656114 0.500000 Cd\n0.408635 0.843886 0.000000 Cd\n0.591365 0.156114 0.000000 Cd\n0.780780 0.219220 0.500000 Pt\n0.219220 0.780780 0.500000 Pt\n0.280780 0.280780 0.000000 Pt\n0.719220 0.719220 0.000000 Pt\n",
"nsites": 14,
"nelements": 3,
"elements": [
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],
"chemical_system": "Cd-Pt-Sr",
"density": 9.620606446433202,
"density_atomic": 0.04372897675075269,
"volume": 320.1538439785016,
"volume_molar": 13.771510809240105,
"formula_full": "Sr2 Cd8 Pt4",
"formula_reduced": "Sr(Cd2Pt)2",
"formula_anonymous": "AB2C4",
"energy": -41.4108573,
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"spacegroup": 136
},
{
"id": "mp-1104120",
"created_at": "2022-09-04T14:39:14.581180Z",
"structure_string": "Bi4 Pd6 S4\n1.0\n4.226724 5.991116 0.000000\n-4.226724 5.991116 0.000000\n0.000000 5.876621 6.041578\nBi Pd S\n4 6 4\ndirect\n0.251652 0.251652 0.740593 Bi\n0.748348 0.748348 0.259407 Bi\n0.225946 0.225946 0.280067 Bi\n0.774054 0.774054 0.719933 Bi\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.026694 0.026694 0.198448 Pd\n0.973306 0.973306 0.801552 Pd\n0.723151 0.276849 0.500000 Pd\n0.276849 0.723151 0.500000 Pd\n0.744498 0.302382 0.197067 S\n0.302382 0.744498 0.197067 S\n0.255502 0.697618 0.802933 S\n0.697618 0.255502 0.802933 S\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Bi-Pd-S",
"density": 8.69780700948172,
"density_atomic": 0.04575473399759549,
"volume": 305.979267647709,
"volume_molar": 13.161787281544411,
"formula_full": "Bi4 Pd6 S4",
"formula_reduced": "Bi2Pd3S2",
"formula_anonymous": "A2B2C3",
"energy": -70.14463197,
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"updated_at": "2021-11-28T01:34:28.123000Z",
"spacegroup": 12
},
{
"id": "mp-1104121",
"created_at": "2022-09-04T14:47:55.801671Z",
"structure_string": "Li4 La4 Si6\n1.0\n2.254007 -9.400729 0.000000\n2.254007 9.400729 0.000000\n0.000000 0.000000 6.913192\nLi La Si\n4 4 6\ndirect\n0.812691 0.187309 0.439079 Li\n0.187309 0.812691 0.560921 Li\n0.812691 0.187309 0.060921 Li\n0.187309 0.812691 0.939079 Li\n0.552401 0.447599 0.750000 La\n0.447599 0.552401 0.250000 La\n0.340370 0.659630 0.750000 La\n0.659630 0.340370 0.250000 La\n0.943067 0.056933 0.923627 Si\n0.056933 0.943067 0.076373 Si\n0.943067 0.056933 0.576373 Si\n0.056933 0.943067 0.423627 Si\n0.719764 0.280236 0.750000 Si\n0.280236 0.719764 0.250000 Si\n",
"nsites": 14,
"nelements": 3,
"elements": [
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],
"chemical_system": "La-Li-Si",
"density": 4.26170248082288,
"density_atomic": 0.04778621443867025,
"volume": 292.97152252911496,
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"formula_full": "Li4 La4 Si6",
"formula_reduced": "Li2La2Si3",
"formula_anonymous": "A2B2C3",
"energy": -68.30974116,
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"updated_at": "2021-11-28T01:38:16.665000Z",
"spacegroup": 63
},
{
"id": "mp-1104122",
"created_at": "2022-09-04T14:46:20.409960Z",
"structure_string": "La4 Co3 B6\n1.0\n0.000000 -5.347104 0.000000\n-4.634840 -2.673552 0.000000\n-1.523214 -2.673552 -7.690635\nLa Co B\n4 3 6\ndirect\n0.258704 0.255415 0.227178 La\n0.741296 0.744585 0.772822 La\n0.408748 0.409520 0.772984 La\n0.591252 0.590480 0.227016 La\n0.000000 0.000000 0.000000 Co\n0.115402 0.116988 0.652207 Co\n0.884598 0.883012 0.347793 Co\n0.832383 0.500000 0.500000 B\n0.500098 0.167557 0.500086 B\n0.167741 0.832443 0.499914 B\n0.499902 0.832443 0.499914 B\n0.832259 0.167557 0.500086 B\n0.167617 0.500000 0.500000 B\n",
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"elements": [
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"Co",
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],
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"density": 6.946218750608464,
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"volume": 190.59678804774305,
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"formula_full": "La4 Co3 B6",
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"energy": -84.88252671,
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"spacegroup": 166
},
{
"id": "mp-1104125",
"created_at": "2022-09-04T14:39:19.452755Z",
"structure_string": "Y4 Cd2 Se8\n1.0\n0.000000 5.916320 5.916320\n5.916320 0.000000 5.916320\n5.916320 5.916320 0.000000\nY Cd Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Y\n0.625000 0.125000 0.625000 Y\n0.625000 0.625000 0.125000 Y\n0.625000 0.625000 0.625000 Y\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Cd\n0.854417 0.381861 0.381861 Se\n0.381861 0.854417 0.381861 Se\n0.381861 0.381861 0.854417 Se\n0.381861 0.381861 0.381861 Se\n0.395583 0.868139 0.868139 Se\n0.868139 0.395583 0.868139 Se\n0.868139 0.868139 0.395583 Se\n0.868139 0.868139 0.868139 Se\n",
"nsites": 14,
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],
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"volume": 414.1760324143759,
"volume_molar": 17.81590261869782,
"formula_full": "Y4 Cd2 Se8",
"formula_reduced": "Y2CdSe4",
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"energy": -80.71281295,
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},
{
"id": "mp-1104127",
"created_at": "2022-09-04T14:45:28.759105Z",
"structure_string": "Ni1 B12\n1.0\n0.000000 3.703839 3.703839\n3.703839 0.000000 3.703839\n3.703839 3.703839 0.000000\nNi B\n1 12\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.839632 B\n0.160368 0.500000 0.839632 B\n0.500000 0.160368 0.839632 B\n0.160368 0.839632 0.500000 B\n0.500000 0.839632 0.500000 B\n0.500000 0.839632 0.160368 B\n0.839632 0.160368 0.500000 B\n0.839632 0.500000 0.160368 B\n0.839632 0.500000 0.500000 B\n0.500000 0.500000 0.160368 B\n0.500000 0.160368 0.500000 B\n0.160368 0.500000 0.500000 B\n",
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"volume": 101.62166275500395,
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"formula_full": "Ni1 B12",
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"energy": -82.59570625,
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"spacegroup": 225
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{
"id": "mp-1104128",
"created_at": "2022-09-04T14:43:55.489786Z",
"structure_string": "K4 Zn2 N8\n1.0\n7.000528 0.000000 0.000000\n3.378128 6.292218 0.000000\n2.759438 1.292197 7.597465\nK Zn N\n4 2 8\ndirect\n0.307398 0.720042 0.839760 K\n0.692602 0.279958 0.160240 K\n0.287111 0.832422 0.338344 K\n0.712889 0.167578 0.661656 K\n0.103153 0.289725 0.756736 Zn\n0.896847 0.710275 0.243264 Zn\n0.167273 0.096973 0.602597 N\n0.832727 0.903027 0.397403 N\n0.265993 0.466708 0.661343 N\n0.734007 0.533292 0.338657 N\n0.188804 0.104685 0.975677 N\n0.811196 0.895315 0.024323 N\n0.784126 0.458953 0.810645 N\n0.215874 0.541047 0.189355 N\n",
"nsites": 14,
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"formula_full": "K4 Zn2 N8",
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{
"id": "mp-1104129",
"created_at": "2022-09-04T14:40:02.800496Z",
"structure_string": "Sn1 Mo6 Se8\n1.0\n4.872396 -4.831126 0.000000\n4.872396 4.831126 0.000000\n0.082191 0.000000 6.860996\nSn Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sn\n0.761832 0.577933 0.440873 Mo\n0.440873 0.761832 0.577933 Mo\n0.577933 0.440873 0.761832 Mo\n0.238168 0.422067 0.559127 Mo\n0.559127 0.238168 0.422067 Mo\n0.422067 0.559127 0.238168 Mo\n0.759925 0.759925 0.759925 Se\n0.240075 0.240075 0.240075 Se\n0.252714 0.622404 0.877061 Se\n0.877061 0.252714 0.622404 Se\n0.622404 0.877061 0.252714 Se\n0.747286 0.377596 0.122939 Se\n0.122939 0.747286 0.377596 Se\n0.377596 0.122939 0.747286 Se\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Sn",
"Mo",
"Se"
],
"chemical_system": "Mo-Se-Sn",
"density": 6.817016464212601,
"density_atomic": 0.04643903161117717,
"volume": 323.00415145585697,
"volume_molar": 12.967843107543532,
"formula_full": "Sn1 Mo6 Se8",
"formula_reduced": "Sn(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -108.09221584,
"energy_per_atom": -7.206147722666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.31621584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002011,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.085000Z",
"spacegroup": 148
}
]
}