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{
"id": "mp-1223150",
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"structure_string": "La8 Sn2 Bi4\n1.0\n-4.919808 4.919808 4.944088\n4.919808 -4.919808 4.944088\n4.919808 4.919808 -4.944088\nLa Sn Bi\n8 2 4\ndirect\n0.979541 0.370899 0.249833 La\n0.121066 0.729708 0.750167 La\n0.628934 0.879101 0.108642 La\n0.770459 0.520292 0.891358 La\n0.120899 0.229541 0.749833 La\n0.479708 0.371066 0.250167 La\n0.629101 0.878934 0.608642 La\n0.270292 0.020459 0.391358 La\n0.750000 0.250000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.375000 0.500932 0.625932 Bi\n0.875000 0.749068 0.374068 Bi\n0.499068 0.125000 0.874068 Bi\n0.250932 0.625000 0.125932 Bi\n",
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{
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"structure_string": "Ce4 Zn4 Au4\n1.0\n4.652876 0.000000 0.000000\n0.000000 6.988137 0.000000\n0.000000 0.000000 8.040365\nCe Zn Au\n4 4 4\ndirect\n0.750000 0.494709 0.774821 Ce\n0.250000 0.005291 0.274821 Ce\n0.750000 0.994709 0.725179 Ce\n0.250000 0.505291 0.225179 Ce\n0.250000 0.205794 0.917596 Zn\n0.250000 0.705794 0.582404 Zn\n0.750000 0.794206 0.082404 Zn\n0.750000 0.294206 0.417596 Zn\n0.250000 0.772875 0.914013 Au\n0.250000 0.272875 0.585987 Au\n0.750000 0.727125 0.414013 Au\n0.750000 0.227125 0.085987 Au\n",
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{
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"structure_string": "Yb8 Eu4 S16\n1.0\n4.319074 0.000000 0.000000\n0.000000 11.021981 0.000000\n0.000000 0.000000 14.781880\nYb Eu S\n8 4 16\ndirect\n0.250000 0.434481 0.385912 Yb\n0.250000 0.934481 0.114088 Yb\n0.750000 0.565519 0.614088 Yb\n0.750000 0.065519 0.885912 Yb\n0.250000 0.405881 0.890242 Yb\n0.250000 0.905881 0.609758 Yb\n0.750000 0.594119 0.109758 Yb\n0.750000 0.094119 0.390242 Yb\n0.250000 0.767322 0.316253 Eu\n0.250000 0.267322 0.183747 Eu\n0.750000 0.232678 0.683747 Eu\n0.750000 0.732678 0.816253 Eu\n0.250000 0.185523 0.818456 S\n0.250000 0.685523 0.681544 S\n0.750000 0.814477 0.181544 S\n0.750000 0.314477 0.318456 S\n0.250000 0.186922 0.527406 S\n0.250000 0.686922 0.972594 S\n0.750000 0.813078 0.472594 S\n0.750000 0.313078 0.027406 S\n0.250000 0.032428 0.291366 S\n0.250000 0.532428 0.208634 S\n0.750000 0.967572 0.708634 S\n0.750000 0.467572 0.791366 S\n0.250000 0.373871 0.578807 S\n0.250000 0.873871 0.921193 S\n0.750000 0.626129 0.421193 S\n0.750000 0.126129 0.078807 S\n",
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"formula_full": "Yb8 Eu4 S16",
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{
"id": "mp-1105883",
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"structure_string": "Tb4 Hf1 Al15\n1.0\n12.134392 -3.025511 0.000000\n12.134392 3.025511 0.000000\n11.380031 0.000000 5.185758\nTb Hf Al\n4 1 15\ndirect\n0.869046 0.869046 0.869046 Tb\n0.130954 0.130954 0.130954 Tb\n0.600120 0.600120 0.600120 Tb\n0.399880 0.399880 0.399880 Tb\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.364077 0.871573 0.364077 Al\n0.364077 0.364077 0.871573 Al\n0.871573 0.364077 0.364077 Al\n0.635923 0.128427 0.635923 Al\n0.635923 0.635923 0.128427 Al\n0.128427 0.635923 0.635923 Al\n0.116371 0.574548 0.116371 Al\n0.116371 0.116371 0.574548 Al\n0.574548 0.116371 0.116371 Al\n0.883629 0.425452 0.883629 Al\n0.883629 0.883629 0.425452 Al\n0.425452 0.883629 0.883629 Al\n",
"nsites": 20,
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"updated_at": "2021-11-28T01:37:55.905000Z",
"spacegroup": 166
},
{
"id": "mp-1220711",
"created_at": "2022-09-04T14:47:12.013747Z",
"structure_string": "Nb3 Fe1 Se10\n1.0\n3.531677 0.000000 0.000000\n0.000000 9.406647 0.000000\n0.000000 4.016975 9.388383\nNb Fe Se\n3 1 10\ndirect\n0.000000 0.276934 0.631833 Nb\n0.500000 0.721604 0.359931 Nb\n0.500000 0.455284 0.916783 Nb\n0.000000 0.546902 0.099729 Fe\n0.500000 0.046022 0.755051 Se\n0.000000 0.953959 0.239422 Se\n0.500000 0.488660 0.630075 Se\n0.000000 0.514771 0.352699 Se\n0.500000 0.161312 0.502970 Se\n0.000000 0.834642 0.490848 Se\n0.000000 0.242822 0.912507 Se\n0.500000 0.733390 0.088723 Se\n0.000000 0.669426 0.843823 Se\n0.500000 0.354272 0.175607 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.985110911846016,
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"volume": 311.8937141241766,
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"formula_full": "Nb3 Fe1 Se10",
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"spacegroup": 6
},
{
"id": "mp-1046454",
"created_at": "2022-09-04T14:47:11.890545Z",
"structure_string": "Sr2 Co2 P4 O16\n1.0\n6.017215 0.000000 0.000000\n-1.466945 7.016452 0.000000\n-1.981277 -3.476024 7.992640\nSr Co P O\n2 2 4 16\ndirect\n0.254527 0.775140 0.043066 Sr\n0.745473 0.224860 0.956934 Sr\n0.698433 0.823622 0.547298 Co\n0.301567 0.176378 0.452702 Co\n0.403829 0.423046 0.232362 P\n0.596171 0.576954 0.767638 P\n0.848797 0.026937 0.306136 P\n0.151203 0.973063 0.693864 P\n0.819723 0.567630 0.884047 O\n0.622193 0.451163 0.175964 O\n0.651255 0.788210 0.741047 O\n0.944225 0.080422 0.698495 O\n0.377807 0.548837 0.824036 O\n0.986991 0.749585 0.561444 O\n0.013009 0.250415 0.438556 O\n0.279453 0.988150 0.865890 O\n0.348745 0.211790 0.258953 O\n0.720547 0.011850 0.134110 O\n0.180277 0.432370 0.115953 O\n0.440175 0.603702 0.406343 O\n0.559825 0.396298 0.593657 O\n0.653920 0.932453 0.372812 O\n0.055775 0.919578 0.301505 O\n0.346080 0.067547 0.627188 O\n",
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"volume": 337.44526624781207,
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"formula_full": "Sr2 Co2 P4 O16",
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{
"id": "mp-1209903",
"created_at": "2022-09-04T14:47:11.905998Z",
"structure_string": "Re6 Br18 O4\n1.0\n5.305518 7.679917 0.000000\n-5.305518 7.679917 0.000000\n0.000000 2.732889 10.501199\nRe Br O\n6 18 4\ndirect\n0.710460 0.710460 0.132420 Re\n0.289540 0.289540 0.867580 Re\n0.697066 0.915399 0.359666 Re\n0.302934 0.084601 0.640334 Re\n0.084601 0.302934 0.640334 Re\n0.915399 0.697066 0.359666 Re\n0.497303 0.182494 0.476524 Br\n0.502697 0.817506 0.523476 Br\n0.817506 0.502697 0.523476 Br\n0.182494 0.497303 0.476524 Br\n0.118310 0.792865 0.231262 Br\n0.881690 0.207135 0.768738 Br\n0.207135 0.881690 0.768738 Br\n0.792865 0.118310 0.231262 Br\n0.515015 0.959621 0.196263 Br\n0.484985 0.040379 0.803737 Br\n0.040379 0.484985 0.803737 Br\n0.959621 0.515015 0.196263 Br\n0.566777 0.566777 0.298689 Br\n0.433223 0.433223 0.701311 Br\n0.865881 0.865881 0.997998 Br\n0.134119 0.134119 0.002002 Br\n0.868897 0.868897 0.530700 Br\n0.131103 0.131103 0.469300 Br\n0.752784 0.247216 0.000000 O\n0.247216 0.752784 0.000000 O\n0.660609 0.660609 0.010071 O\n0.339391 0.339391 0.989929 O\n",
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"formula_full": "Re6 Br18 O4",
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{
"id": "mp-760957",
"created_at": "2022-09-04T14:47:11.947772Z",
"structure_string": "Na4 Cu4 P8 O28\n1.0\n13.806911 0.000000 0.000000\n0.000000 4.971628 0.000000\n0.000000 4.630915 8.869783\nNa Cu P O\n4 4 8 28\ndirect\n0.619681 0.083989 0.636317 Na\n0.119681 0.916011 0.863683 Na\n0.880319 0.083989 0.136317 Na\n0.380319 0.916011 0.363683 Na\n0.840649 0.061172 0.737575 Cu\n0.340649 0.938828 0.762425 Cu\n0.659351 0.061172 0.237575 Cu\n0.159351 0.938828 0.262425 Cu\n0.821102 0.728235 0.543690 P\n0.462698 0.477683 0.733010 P\n0.962698 0.522317 0.766990 P\n0.321102 0.271765 0.956310 P\n0.678898 0.728235 0.043690 P\n0.037302 0.477683 0.233010 P\n0.537302 0.522317 0.266990 P\n0.178898 0.271765 0.456310 P\n0.936032 0.673858 0.586879 O\n0.775100 0.408446 0.594875 O\n0.778918 0.851274 0.649228 O\n0.190725 0.072971 0.621521 O\n0.386888 0.740484 0.654771 O\n0.441264 0.231128 0.680092 O\n0.566310 0.568463 0.707852 O\n0.066310 0.431537 0.792148 O\n0.941264 0.768872 0.819908 O\n0.886888 0.259516 0.845229 O\n0.278918 0.148726 0.850772 O\n0.690725 0.927029 0.878479 O\n0.275100 0.591554 0.905125 O\n0.436032 0.326142 0.913121 O\n0.563968 0.673858 0.086879 O\n0.724900 0.408446 0.094875 O\n0.309275 0.072971 0.121521 O\n0.721082 0.851274 0.149228 O\n0.113112 0.740484 0.154771 O\n0.058736 0.231128 0.180092 O\n0.933690 0.568463 0.207852 O\n0.433690 0.431537 0.292148 O\n0.558736 0.768872 0.319908 O\n0.613112 0.259516 0.345229 O\n0.809275 0.927029 0.378479 O\n0.221082 0.148726 0.350772 O\n0.224900 0.591554 0.405125 O\n0.063968 0.326142 0.413121 O\n",
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{
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{
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"updated_at": "2021-11-28T01:37:52.643000Z",
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},
{
"id": "mp-556503",
"created_at": "2022-09-04T14:47:12.027341Z",
"structure_string": "Li4 H12 C4 O12\n1.0\n4.858772 0.000000 0.000000\n0.000000 6.615327 0.000000\n0.000000 0.000000 10.056216\nLi H C O\n4 12 4 12\ndirect\n0.729829 0.380871 0.451474 Li\n0.229829 0.880871 0.048526 Li\n0.229829 0.619129 0.548526 Li\n0.729829 0.119129 0.951474 Li\n0.342510 0.523853 0.977367 H\n0.842510 0.023853 0.522633 H\n0.123943 0.894377 0.369709 H\n0.342510 0.976147 0.477367 H\n0.124638 0.338586 0.214820 H\n0.623943 0.105623 0.630291 H\n0.624638 0.838586 0.285180 H\n0.123943 0.605623 0.869709 H\n0.842510 0.476147 0.022633 H\n0.624638 0.661414 0.785180 H\n0.623943 0.394377 0.130291 H\n0.124638 0.161414 0.714820 H\n0.746888 0.613146 0.697502 C\n0.246888 0.386854 0.302498 C\n0.746888 0.886854 0.197502 C\n0.246888 0.113146 0.802498 C\n0.617932 0.577565 0.590439 O\n0.617932 0.922435 0.090439 O\n0.005935 0.599278 0.712019 O\n0.173525 0.606302 0.966872 O\n0.673525 0.106302 0.533128 O\n0.117932 0.422435 0.409561 O\n0.673525 0.393698 0.033128 O\n0.173525 0.893698 0.466872 O\n0.505935 0.099278 0.787981 O\n0.005935 0.900722 0.212019 O\n0.505935 0.400722 0.287981 O\n0.117932 0.077565 0.909561 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-H-Li-O",
"density": 1.43790972816401,
"density_atomic": 0.09900053661482594,
"volume": 323.23057120892213,
"volume_molar": 6.082937492985414,
"formula_full": "Li4 H12 C4 O12",
"formula_reduced": "LiH3CO3",
"formula_anonymous": "ABC3D3",
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"updated_at": "2021-11-28T01:37:59.928000Z",
"spacegroup": 33
},
{
"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",
"nsites": 14,
"nelements": 3,
"elements": [
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"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.633964049383972,
"density_atomic": 0.09191054870934286,
"volume": 152.32201522671224,
"volume_molar": 6.552175832443746,
"formula_full": "Li2 Ti4 O8",
"formula_reduced": "LiTi2O4",
"formula_anonymous": "AB2C4",
"energy": -119.72278339,
"energy_per_atom": -8.551627385,
"energy_above_hull": null,
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"energy_uncorrected": -114.22678338999998,
"band_gap": 0.0,
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"total_magnetization": 0.0135658,
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"updated_at": "2021-11-28T01:37:51.132000Z",
"spacegroup": 12
}
]
}