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"results": [
{
"id": "mp-1210524",
"created_at": "2022-09-04T14:48:08.655968Z",
"structure_string": "Lu10 Sb2 Pt4\n1.0\n-3.785530 3.785530 6.775953\n3.785530 -3.785530 6.775953\n3.785530 3.785530 -6.775953\nLu Sb Pt\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.000000 Lu\n0.798557 0.298557 0.820431 Lu\n0.201443 0.701443 0.179569 Lu\n0.478126 0.978126 0.179569 Lu\n0.298557 0.478126 0.500000 Lu\n0.021874 0.201443 0.500000 Lu\n0.521874 0.021874 0.820431 Lu\n0.701443 0.521874 0.500000 Lu\n0.978126 0.798557 0.500000 Lu\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n0.136927 0.636927 0.773853 Pt\n0.863073 0.363073 0.226147 Pt\n0.636927 0.863073 0.500000 Pt\n0.363073 0.136927 0.500000 Pt\n",
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{
"id": "mp-1209498",
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"structure_string": "Rb4 P44\n1.0\n9.796475 0.000000 0.000000\n0.000000 6.868002 0.000000\n0.000000 1.260552 18.721642\nRb P\n4 44\ndirect\n0.474779 0.930053 0.672427 Rb\n0.525221 0.069947 0.327573 Rb\n0.974779 0.069947 0.327573 Rb\n0.025221 0.930053 0.672427 Rb\n0.403946 0.844342 0.086430 P\n0.596054 0.155658 0.913570 P\n0.903946 0.155658 0.913570 P\n0.096054 0.844342 0.086430 P\n0.750000 0.796286 0.220437 P\n0.250000 0.203714 0.779563 P\n0.910671 0.681433 0.060936 P\n0.089329 0.318567 0.939064 P\n0.410671 0.318567 0.939064 P\n0.589329 0.681433 0.060936 P\n0.750000 0.751055 0.464200 P\n0.250000 0.248945 0.535800 P\n0.750000 0.352629 0.956943 P\n0.250000 0.647371 0.043057 P\n0.367335 0.776648 0.203037 P\n0.632665 0.223352 0.796963 P\n0.867335 0.223352 0.796963 P\n0.132665 0.776648 0.203037 P\n0.750000 0.737585 0.579623 P\n0.250000 0.262415 0.420377 P\n0.750000 0.869932 0.106755 P\n0.250000 0.130068 0.893245 P\n0.909575 0.543534 0.430113 P\n0.090425 0.456466 0.569887 P\n0.409575 0.456466 0.569887 P\n0.590425 0.543534 0.430113 P\n0.750000 0.482270 0.217049 P\n0.250000 0.517730 0.782951 P\n0.750000 0.623106 0.875718 P\n0.250000 0.376894 0.124282 P\n0.404509 0.454326 0.203350 P\n0.595491 0.545674 0.796650 P\n0.904509 0.545674 0.796650 P\n0.095491 0.454326 0.203350 P\n0.409925 0.686717 0.477045 P\n0.590075 0.313283 0.522955 P\n0.909925 0.313283 0.522955 P\n0.090075 0.686717 0.477045 P\n0.912590 0.414585 0.137848 P\n0.087410 0.585415 0.862152 P\n0.412590 0.585415 0.862152 P\n0.587410 0.414585 0.137848 P\n0.750000 0.422791 0.594910 P\n0.250000 0.577209 0.405090 P\n",
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"formula_full": "Rb4 P44",
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{
"id": "mp-6643",
"created_at": "2022-09-04T14:48:13.661945Z",
"structure_string": "Ba4 Dy8 Zn4 O20\n1.0\n5.760470 0.000000 0.000000\n0.000000 7.149988 0.000000\n0.000000 0.000000 12.445438\nBa Dy Zn O\n4 8 4 20\ndirect\n0.750000 0.077117 0.101547 Ba\n0.750000 0.422883 0.601547 Ba\n0.250000 0.577117 0.398453 Ba\n0.250000 0.922883 0.898453 Ba\n0.250000 0.399687 0.074436 Dy\n0.750000 0.618323 0.208042 Dy\n0.750000 0.881677 0.708042 Dy\n0.250000 0.118323 0.291958 Dy\n0.750000 0.600313 0.925564 Dy\n0.750000 0.899687 0.425564 Dy\n0.250000 0.100313 0.574436 Dy\n0.250000 0.381677 0.791958 Dy\n0.250000 0.808427 0.149876 Zn\n0.750000 0.191573 0.850124 Zn\n0.750000 0.308427 0.350124 Zn\n0.250000 0.691573 0.649876 Zn\n0.250000 0.424930 0.600313 O\n0.750000 0.575070 0.399687 O\n0.750000 0.924930 0.899687 O\n0.250000 0.075070 0.100313 O\n0.000422 0.858017 0.275329 O\n0.500422 0.141983 0.724671 O\n0.999578 0.358017 0.224671 O\n0.499578 0.641983 0.775329 O\n0.999578 0.141983 0.724671 O\n0.499578 0.858017 0.275329 O\n0.000422 0.641983 0.775329 O\n0.500422 0.358017 0.224671 O\n0.498420 0.662944 0.066148 O\n0.998420 0.337056 0.933852 O\n0.501580 0.162944 0.433852 O\n0.001580 0.837056 0.566148 O\n0.998420 0.162944 0.433852 O\n0.498420 0.837056 0.566148 O\n0.001580 0.662944 0.066148 O\n0.501580 0.337056 0.933852 O\n",
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"volume": 512.593881187532,
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"formula_full": "Ba4 Dy8 Zn4 O20",
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{
"id": "mp-568403",
"created_at": "2022-09-04T14:48:13.662919Z",
"structure_string": "Cs4 Sn2 As4 Se18\n1.0\n18.197094 0.000000 0.000000\n0.000000 7.429093 0.000000\n0.000000 3.407892 7.237311\nCs Sn As Se\n4 2 4 18\ndirect\n0.063467 0.692273 0.242187 Cs\n0.791669 0.085099 0.483210 Cs\n0.563467 0.307727 0.757813 Cs\n0.291669 0.914901 0.516790 Cs\n0.667949 0.677288 0.118374 Sn\n0.167949 0.322712 0.881626 Sn\n0.354653 0.190881 0.935970 As\n0.953591 0.361765 0.840631 As\n0.453591 0.638235 0.159369 As\n0.854653 0.809119 0.064030 As\n0.118406 0.701451 0.792311 Se\n0.753433 0.027408 0.005720 Se\n0.106136 0.187480 0.227612 Se\n0.292864 0.432833 0.010129 Se\n0.851385 0.624549 0.412434 Se\n0.995403 0.707951 0.689582 Se\n0.223696 0.397317 0.535988 Se\n0.351385 0.375451 0.587566 Se\n0.792864 0.567167 0.989871 Se\n0.048006 0.199323 0.756203 Se\n0.253433 0.972592 0.994280 Se\n0.478543 0.744474 0.827119 Se\n0.495403 0.292049 0.310418 Se\n0.723696 0.602683 0.464012 Se\n0.606136 0.812520 0.772388 Se\n0.548006 0.800677 0.243797 Se\n0.618406 0.298549 0.207689 Se\n0.978543 0.255526 0.172881 Se\n",
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"volume": 978.3969021946417,
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"formula_full": "Cs4 Sn2 As4 Se18",
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},
{
"id": "mp-980196",
"created_at": "2022-09-04T14:48:13.664957Z",
"structure_string": "Yb1 Tm3\n1.0\n-2.498882 2.498882 5.039909\n2.498882 -2.498882 5.039909\n2.498882 2.498882 -5.039909\nYb Tm\n1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Tm\n0.250000 0.750000 0.500000 Tm\n0.500000 0.500000 0.000000 Tm\n",
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},
{
"id": "mp-1095690",
"created_at": "2022-09-04T14:48:08.673822Z",
"structure_string": "Tm8 Au4\n1.0\n4.873635 0.000000 0.000000\n0.000000 7.024563 0.000000\n0.000000 0.000000 8.825597\nTm Au\n8 4\ndirect\n0.250000 0.849617 0.923722 Tm\n0.250000 0.349617 0.576278 Tm\n0.750000 0.150383 0.076278 Tm\n0.750000 0.650383 0.423722 Tm\n0.250000 0.481441 0.178879 Tm\n0.250000 0.981441 0.321121 Tm\n0.750000 0.518559 0.821121 Tm\n0.750000 0.018559 0.678879 Tm\n0.250000 0.256303 0.897700 Au\n0.250000 0.756303 0.602300 Au\n0.750000 0.743697 0.102300 Au\n0.750000 0.243697 0.397700 Au\n",
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{
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"structure_string": "K24 Cu8 O16\n1.0\n8.673691 0.000000 0.000000\n0.000000 8.673691 0.000000\n0.000000 0.000000 13.496900\nK Cu O\n24 8 16\ndirect\n0.063933 0.465181 0.498662 K\n0.764959 0.345976 0.642678 K\n0.235041 0.654024 0.142678 K\n0.845976 0.735041 0.392678 K\n0.654024 0.235041 0.857322 K\n0.154024 0.264959 0.892678 K\n0.735041 0.845976 0.607322 K\n0.264959 0.154024 0.107322 K\n0.943675 0.943675 0.000000 K\n0.556325 0.443675 0.250000 K\n0.443675 0.556325 0.750000 K\n0.056325 0.056325 0.500000 K\n0.524362 0.524362 0.000000 K\n0.975638 0.024362 0.250000 K\n0.024362 0.975638 0.750000 K\n0.475638 0.475638 0.500000 K\n0.465181 0.063933 0.501338 K\n0.965181 0.436067 0.248662 K\n0.034819 0.563933 0.748662 K\n0.436067 0.965181 0.751338 K\n0.563933 0.034819 0.251338 K\n0.534819 0.936067 0.001338 K\n0.345976 0.764959 0.357322 K\n0.936067 0.534819 0.998662 K\n0.735719 0.736041 0.165742 Cu\n0.264281 0.263959 0.665742 Cu\n0.736041 0.735719 0.834258 Cu\n0.236041 0.764281 0.915742 Cu\n0.763959 0.235719 0.415742 Cu\n0.764281 0.236041 0.084258 Cu\n0.235719 0.763959 0.584258 Cu\n0.263959 0.264281 0.334258 Cu\n0.763001 0.025817 0.416823 O\n0.236999 0.974183 0.916823 O\n0.025817 0.763001 0.583177 O\n0.525817 0.736999 0.166823 O\n0.474183 0.263001 0.666823 O\n0.736999 0.525817 0.833177 O\n0.263001 0.474183 0.333177 O\n0.974183 0.236999 0.083177 O\n0.767329 0.445058 0.420211 O\n0.267329 0.054942 0.329789 O\n0.732671 0.945058 0.829789 O\n0.054942 0.267329 0.670211 O\n0.945058 0.732671 0.170211 O\n0.232671 0.554942 0.920211 O\n0.445058 0.767329 0.579789 O\n0.554942 0.232671 0.079789 O\n",
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"volume": 1015.4111380687467,
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"formula_full": "K24 Cu8 O16",
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{
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"structure_string": "Ba2 Sr2 Nd2 Sb2 O12\n1.0\n6.058589 -0.000576 -0.016000\n-0.004254 6.071955 -0.011650\n-0.027257 -0.020435 8.567382\nBa Sr Nd Sb O\n2 2 2 2 12\ndirect\n0.504414 0.519977 0.249984 Ba\n0.495586 0.480023 0.750016 Ba\n0.993946 0.029916 0.252572 Sr\n0.006054 0.970084 0.747428 Sr\n-0.000000 0.500000 -0.000000 Nd\n0.500000 -0.000000 0.500000 Nd\n0.500000 -0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.238670 0.199829 0.957441 O\n0.260812 0.703208 0.525838 O\n0.761330 0.800171 0.042559 O\n0.739188 0.296792 0.474162 O\n0.296440 0.740320 0.965955 O\n0.194432 0.232870 0.540534 O\n0.703560 0.259680 0.034045 O\n0.805568 0.767130 0.459466 O\n0.421574 0.998021 0.230361 O\n0.057047 0.465933 0.269115 O\n0.578426 0.001979 0.769639 O\n0.942953 0.534067 0.730885 O\n",
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{
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"structure_string": "K4 C1 O4\n1.0\n4.063187 3.964860 0.000000\n-4.063187 3.964860 0.000000\n0.000000 3.611341 4.909944\nK C O\n4 1 4\ndirect\n0.613928 0.021300 0.321830 K\n0.297575 0.297575 0.885049 K\n0.699599 0.699599 0.912647 K\n0.021300 0.613928 0.321830 K\n0.125494 0.125494 0.600012 C\n0.192639 0.905074 0.774189 O\n0.905074 0.192639 0.774189 O\n0.353857 0.353857 0.422043 O\n0.055074 0.055074 0.431240 O\n",
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{
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"structure_string": "Ag2 Bi2 Se4\n1.0\n-2.931234 2.931234 5.941494\n2.931234 -2.931234 5.941494\n2.931234 2.931234 -5.941494\nAg Bi Se\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Ag\n0.250000 0.750000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.750000 0.250000 0.500000 Bi\n0.749639 0.749639 0.000000 Se\n0.250361 0.250361 0.000000 Se\n0.000361 0.500361 0.500000 Se\n0.499639 0.999639 0.500000 Se\n",
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"elements": [
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],
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"density": 7.721549288922001,
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"volume_molar": 15.37154598355909,
"formula_full": "Ag2 Bi2 Se4",
"formula_reduced": "AgBiSe2",
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"formation_energy": null,
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"energy_uncorrected": -29.13058679,
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"updated_at": "2021-11-28T01:38:46.991000Z",
"spacegroup": 141
},
{
"id": "mp-1104857",
"created_at": "2022-09-04T14:48:12.266137Z",
"structure_string": "Sr3 Li4 Si2 N6\n1.0\n-3.083661 -4.875268 0.005797\n-3.083661 4.875268 0.005797\n-0.014522 0.000000 -6.255188\nSr Li Si N\n3 4 2 6\ndirect\n0.691396 0.308604 0.500000 Sr\n0.308604 0.691396 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.038042 0.686077 0.121901 Li\n0.686077 0.038042 0.121901 Li\n0.961958 0.313923 0.878099 Li\n0.313923 0.961958 0.878099 Li\n0.111310 0.111310 0.328072 Si\n0.888690 0.888690 0.671928 Si\n0.051408 0.350884 0.205080 N\n0.350884 0.051408 0.205080 N\n0.948592 0.649116 0.794920 N\n0.649116 0.948592 0.794920 N\n0.819062 0.819062 0.378845 N\n0.180938 0.180938 0.621155 N\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "Li-N-Si-Sr",
"density": 3.8038457324625696,
"density_atomic": 0.07975425790928121,
"volume": 188.077732690613,
"volume_molar": 7.550870533896834,
"formula_full": "Sr3 Li4 Si2 N6",
"formula_reduced": "Sr3Li4(SiN3)2",
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"updated_at": "2021-11-28T01:38:35.434000Z",
"spacegroup": 12
},
{
"id": "mp-756246",
"created_at": "2022-09-04T14:48:12.266610Z",
"structure_string": "Nd4 Zr4 O12\n1.0\n-3.783361 3.783361 5.422088\n3.783361 -3.783361 5.422088\n3.783361 3.783361 -5.422088\nNd Zr O\n4 4 12\ndirect\n0.625293 0.866348 0.758945 Nd\n0.133652 0.374707 0.241055 Nd\n0.133652 0.892598 0.758945 Nd\n0.107402 0.866348 0.241055 Nd\n0.629559 0.374504 0.744945 Zr\n0.115386 0.370441 0.744945 Zr\n0.625496 0.370441 0.255055 Zr\n0.629559 0.884614 0.255055 Zr\n0.971377 0.471377 0.942754 O\n0.292508 0.707492 0.000000 O\n0.284407 0.284407 0.000000 O\n0.000000 0.000000 0.000000 O\n0.715593 0.715593 0.000000 O\n0.707492 0.707492 0.414984 O\n0.528623 0.471377 0.500000 O\n0.707492 0.292508 0.000000 O\n0.528623 0.028623 0.057246 O\n0.250000 0.750000 0.500000 O\n0.971377 0.028623 0.500000 O\n0.292508 0.292508 0.585016 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Nd-O-Zr",
"density": 6.064921553203231,
"density_atomic": 0.06442402833297738,
"volume": 310.4431765214905,
"volume_molar": 9.347662534969716,
"formula_full": "Nd4 Zr4 O12",
"formula_reduced": "NdZrO3",
"formula_anonymous": "ABC3",
"energy": -183.90786422,
"energy_per_atom": -9.195393210999999,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -175.66386422,
"band_gap": 0.0509000000000003,
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"updated_at": "2021-11-28T01:38:38.543000Z",
"spacegroup": 119
}
]
}