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{
"id": "mp-1228645",
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"structure_string": "Ba4 Si4 H8 O16\n1.0\n-7.191431 0.649984 0.102297\n-0.938655 7.553608 -0.110803\n0.278444 0.087129 -7.680453\nBa Si H O\n4 4 8 16\ndirect\n0.084989 0.789132 0.195650 Ba\n0.915011 0.210868 0.804350 Ba\n0.409779 0.700575 0.695818 Ba\n0.590221 0.299425 0.304182 Ba\n0.582992 0.761273 0.218049 Si\n0.417008 0.238727 0.781951 Si\n0.106696 0.254148 0.272653 Si\n0.893304 0.745852 0.727347 Si\n0.763981 0.591391 0.009638 H\n0.236019 0.408609 0.990362 H\n0.289391 0.089010 0.500704 H\n0.710609 0.910990 0.499296 H\n0.053279 0.391727 0.524143 H\n0.946721 0.608273 0.475857 H\n0.390569 0.950983 0.991358 H\n0.609431 0.049017 0.008642 H\n0.695855 0.915273 0.274715 O\n0.304145 0.084727 0.725285 O\n0.972403 0.163917 0.146502 O\n0.027597 0.836083 0.853498 O\n0.737134 0.587607 0.139322 O\n0.262866 0.412393 0.860678 O\n0.426729 0.828613 0.041748 O\n0.573271 0.171387 0.958252 O\n0.974688 0.333882 0.446449 O\n0.025312 0.666118 0.553551 O\n0.205318 0.408105 0.193071 O\n0.794682 0.591895 0.806929 O\n0.466115 0.674448 0.357461 O\n0.533885 0.325552 0.642539 O\n0.276039 0.089817 0.369482 O\n0.723961 0.910183 0.630518 O\n",
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{
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"structure_string": "Rb2 Pt1 Cl6\n1.0\n0.000000 5.096575 5.096575\n5.096575 0.000000 5.096575\n5.096575 5.096575 0.000000\nRb Pt Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Pt\n0.769165 0.230835 0.769164 Cl\n0.230835 0.230835 0.769164 Cl\n0.769165 0.769165 0.230835 Cl\n0.230835 0.769165 0.230835 Cl\n0.230835 0.769164 0.769164 Cl\n0.769164 0.230835 0.230835 Cl\n",
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"formula_full": "Rb2 Pt1 Cl6",
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"updated_at": "2021-11-28T01:38:34.997000Z",
"spacegroup": 225
},
{
"id": "mp-778675",
"created_at": "2022-09-04T14:48:10.023237Z",
"structure_string": "Ce2 W4 O16\n1.0\n4.148557 6.074245 0.000000\n-4.148557 6.074245 0.000000\n0.000000 4.238076 6.683575\nCe W O\n2 4 16\ndirect\n0.965094 0.034906 0.250000 Ce\n0.034906 0.965094 0.750000 Ce\n0.493506 0.938896 0.231708 W\n0.938896 0.493506 0.731708 W\n0.061104 0.506494 0.268292 W\n0.506494 0.061104 0.768292 W\n0.590486 0.673896 0.324719 O\n0.219595 0.978183 0.415066 O\n0.949447 0.360336 0.214027 O\n0.323972 0.987781 0.059307 O\n0.673896 0.590486 0.824719 O\n0.978183 0.219595 0.915066 O\n0.360336 0.949447 0.714027 O\n0.987781 0.323972 0.559307 O\n0.012219 0.676028 0.440693 O\n0.639664 0.050553 0.285973 O\n0.021817 0.780405 0.084934 O\n0.326104 0.409514 0.175281 O\n0.676028 0.012219 0.940693 O\n0.050553 0.639664 0.785973 O\n0.780405 0.021817 0.584934 O\n0.409514 0.326104 0.675281 O\n",
"nsites": 22,
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},
{
"id": "mp-1183300",
"created_at": "2022-09-04T14:48:11.518016Z",
"structure_string": "Ba3 Se1\n1.0\n5.456997 0.000000 0.000000\n0.000000 5.456997 0.000000\n0.000000 0.000000 5.456997\nBa Se\n3 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Se\n",
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"elements": [
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],
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"density": 5.0166898855025055,
"density_atomic": 0.02461494366956903,
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"formula_full": "Ba3 Se1",
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"spacegroup": 221
},
{
"id": "mp-2723",
"created_at": "2022-09-04T14:48:09.956597Z",
"structure_string": "Ir2 O4\n1.0\n4.544939 0.000000 0.000000\n0.000000 4.544939 0.000000\n0.000000 0.000000 3.189507\nIr O\n2 4\ndirect\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.691646 0.691646 0.000000 O\n0.191646 0.808354 0.500000 O\n0.308354 0.308354 0.000000 O\n0.808354 0.191646 0.500000 O\n",
"nsites": 6,
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"elements": [
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"density": 11.302268731684567,
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"volume": 65.88395729880673,
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"formula_full": "Ir2 O4",
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"formula_anonymous": "AB2",
"energy": -45.03406943,
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},
{
"id": "mp-673117",
"created_at": "2022-09-04T14:48:10.047921Z",
"structure_string": "Sn4 P6 O20\n1.0\n5.083944 6.006830 0.000000\n-5.083944 6.006830 0.000000\n0.000000 4.618999 8.421772\nSn P O\n4 6 20\ndirect\n0.720503 0.641976 0.915814 Sn\n0.358024 0.279497 0.584186 Sn\n0.641976 0.720503 0.415814 Sn\n0.279497 0.358024 0.084186 Sn\n0.102661 0.897339 0.750000 P\n0.126508 0.580841 0.647571 P\n0.897339 0.102661 0.250000 P\n0.419159 0.873492 0.852429 P\n0.873492 0.419159 0.352429 P\n0.580841 0.126508 0.147571 P\n0.786845 0.435916 0.517539 O\n0.096216 0.140312 0.151915 O\n0.184343 0.781142 0.631795 O\n0.903784 0.859688 0.848085 O\n0.416397 0.082026 0.787975 O\n0.219221 0.428141 0.756614 O\n0.781142 0.184343 0.131795 O\n0.428141 0.219221 0.256614 O\n0.140312 0.096216 0.651915 O\n0.583603 0.917974 0.212025 O\n0.571859 0.780779 0.743386 O\n0.435916 0.786845 0.017539 O\n0.780779 0.571859 0.243386 O\n0.815657 0.218858 0.368205 O\n0.859688 0.903784 0.348085 O\n0.213155 0.564084 0.482461 O\n0.082026 0.416397 0.287975 O\n0.564084 0.213155 0.982461 O\n0.218858 0.815657 0.868205 O\n0.917974 0.583603 0.712025 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 3.165867000626549,
"density_atomic": 0.05832324510233386,
"volume": 514.3746708085611,
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"formula_full": "Sn4 P6 O20",
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"energy": -215.82948939,
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"updated_at": "2021-11-28T01:38:27.146000Z",
"spacegroup": 15
},
{
"id": "mp-1094882",
"created_at": "2022-09-04T14:48:10.054193Z",
"structure_string": "Mg1 Zr1\n1.0\n1.528984 -2.648278 0.000000\n1.528984 2.648278 0.000000\n0.000000 0.000000 5.531548\nMg Zr\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.500000 Zr\n",
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{
"id": "mp-685675",
"created_at": "2022-09-04T14:48:09.970300Z",
"structure_string": "Li26 B72 O3\n1.0\n8.218433 0.000000 0.000000\n-4.108693 7.118751 0.000000\n-0.014351 -0.006973 16.473483\nLi B O\n26 72 3\ndirect\n0.760567 0.795471 0.256203 Li\n0.360255 0.711252 0.999868 Li\n0.342435 0.684494 0.248703 Li\n0.346894 0.673690 0.499040 Li\n0.346590 0.672647 0.751886 Li\n0.040237 0.802265 0.230128 Li\n0.848929 0.737083 0.500875 Li\n0.846417 0.736130 0.751649 Li\n0.187112 0.375874 0.996995 Li\n0.015289 0.250693 0.497986 Li\n0.147078 0.292728 0.250128 Li\n0.017116 0.250800 0.749919 Li\n0.271780 0.207074 0.501887 Li\n0.272809 0.206076 0.746467 Li\n0.700747 0.397881 0.000026 Li\n0.677845 0.353599 0.247472 Li\n0.676738 0.341100 0.498304 Li\n0.793987 0.105660 0.002145 Li\n0.676924 0.341156 0.752620 Li\n0.752704 0.955920 0.496862 Li\n0.828310 0.103144 0.243065 Li\n0.752489 0.956674 0.754569 Li\n0.320001 0.115602 0.998439 Li\n0.276991 0.104263 0.256808 Li\n0.168738 0.893093 0.496889 Li\n0.167477 0.891181 0.753357 Li\n0.504574 0.010061 0.200413 B\n0.504863 0.010336 0.450331 B\n0.503956 0.008809 0.051486 B\n0.552124 0.882730 0.126472 B\n0.556151 0.889567 0.374825 B\n0.559798 0.895894 0.625608 B\n0.555836 0.889242 0.875025 B\n0.552320 0.677188 0.126175 B\n0.555517 0.683648 0.375367 B\n0.562853 0.692354 0.625657 B\n0.558394 0.684909 0.874904 B\n0.330475 0.881989 0.126233 B\n0.335666 0.889891 0.374006 B\n0.338334 0.896605 0.625399 B\n0.335319 0.889190 0.875887 B\n0.514265 0.517026 0.450700 B\n0.515484 0.519336 0.699747 B\n0.503181 0.508152 0.050771 B\n0.517381 0.521444 0.550841 B\n0.499196 0.505142 0.301467 B\n0.125940 0.674875 0.124780 B\n0.130353 0.684968 0.373158 B\n0.134482 0.691111 0.625383 B\n0.129718 0.684351 0.876067 B\n0.330660 0.455441 0.125245 B\n0.335361 0.463075 0.378832 B\n0.342176 0.470494 0.624814 B\n0.336613 0.463556 0.872169 B\n0.125597 0.454266 0.124927 B\n0.130375 0.464275 0.377425 B\n0.135468 0.470191 0.624640 B\n0.130712 0.463765 0.872768 B\n0.004719 0.499853 0.199721 B\n0.009207 0.520873 0.449785 B\n0.009400 0.511569 0.949194 B\n0.012374 0.520791 0.699491 B\n0.007715 0.507148 0.300659 B\n0.005800 0.506397 0.050265 B\n0.012064 0.522905 0.550495 B\n0.009066 0.516942 0.800210 B\n0.881068 0.553257 0.125184 B\n0.885103 0.562427 0.373052 B\n0.890069 0.568652 0.625566 B\n0.885380 0.561218 0.876194 B\n0.674062 0.553809 0.126051 B\n0.678970 0.561044 0.373543 B\n0.686078 0.569073 0.625727 B\n0.679544 0.561324 0.876669 B\n0.880081 0.331947 0.124513 B\n0.884980 0.341383 0.377049 B\n0.889501 0.347174 0.624798 B\n0.885749 0.339880 0.873798 B\n0.497503 0.501239 0.200510 B\n0.505311 0.512576 0.949446 B\n0.512022 0.514467 0.800093 B\n0.673370 0.128704 0.125664 B\n0.679650 0.135288 0.376986 B\n0.682860 0.141057 0.625289 B\n0.678997 0.134380 0.873658 B\n0.452002 0.332356 0.125086 B\n0.459163 0.340671 0.377373 B\n0.466423 0.349107 0.624911 B\n0.458439 0.340733 0.874365 B\n0.458531 0.135354 0.377188 B\n0.452233 0.127841 0.125783 B\n0.462188 0.142053 0.625094 B\n0.458029 0.134866 0.873744 B\n0.507622 0.016423 0.699730 B\n0.508148 0.013865 0.949148 B\n0.508868 0.015094 0.301215 B\n0.507343 0.014933 0.550820 B\n0.504671 0.011758 0.800419 B\n0.009053 0.016964 0.246000 O\n0.011538 0.011077 0.498683 O\n0.011608 0.010299 0.753016 O\n",
"nsites": 101,
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],
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"density": 1.7347555783988915,
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"volume": 963.7807627582557,
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"formula_full": "Li26 B72 O3",
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},
{
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"structure_string": "Nd24 Ga16\n1.0\n-6.028582 6.028582 7.743958\n6.028582 -6.028582 7.743958\n6.028582 6.028582 -7.743958\nNd Ga\n24 16\ndirect\n0.148552 0.648552 0.500000 Nd\n0.648552 0.148552 0.500000 Nd\n0.851448 0.351448 0.500000 Nd\n0.351448 0.851448 0.500000 Nd\n0.668318 0.168318 0.836635 Nd\n0.331682 0.831682 0.163365 Nd\n0.168318 0.331682 0.500000 Nd\n0.831682 0.668318 0.500000 Nd\n0.066444 0.931349 0.269877 Nd\n0.661472 0.796567 0.730123 Nd\n0.566444 0.296567 0.135095 Nd\n0.161472 0.431349 0.864905 Nd\n0.796567 0.066444 0.135095 Nd\n0.931349 0.661472 0.864905 Nd\n0.431349 0.566444 0.269877 Nd\n0.296567 0.161472 0.730123 Nd\n0.933556 0.068651 0.730123 Nd\n0.338528 0.203433 0.269877 Nd\n0.433556 0.703433 0.864905 Nd\n0.838528 0.568651 0.135095 Nd\n0.203433 0.933556 0.864905 Nd\n0.068651 0.338528 0.135095 Nd\n0.568651 0.433556 0.730123 Nd\n0.703433 0.838528 0.269877 Nd\n0.750000 0.750000 0.000000 Ga\n0.250000 0.250000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.115621 0.615621 0.731242 Ga\n0.884379 0.384379 0.268758 Ga\n0.615621 0.884379 0.500000 Ga\n0.384379 0.115621 0.500000 Ga\n0.879475 0.379475 0.856647 Ga\n0.522828 0.022828 0.143353 Ga\n0.379475 0.522828 0.500000 Ga\n0.022828 0.879475 0.500000 Ga\n0.120525 0.620525 0.143353 Ga\n0.477172 0.977172 0.856647 Ga\n0.620525 0.477172 0.500000 Ga\n0.977172 0.120525 0.500000 Ga\n",
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