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{
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"structure_string": "La4 H64 C16 Cl12 O16\n1.0\n18.854692 0.000000 0.000000\n0.000000 8.605682 0.000000\n0.000000 2.941221 8.540895\nLa H C Cl O\n4 64 16 12 16\ndirect\n0.911779 0.370176 0.176814 La\n0.411779 0.129824 0.823186 La\n0.088221 0.629824 0.823186 La\n0.588221 0.870176 0.176814 La\n0.823775 0.068841 0.164429 H\n0.323775 0.431159 0.835571 H\n0.176225 0.931159 0.835571 H\n0.676225 0.568841 0.164429 H\n0.827444 0.623947 0.288788 H\n0.327444 0.876053 0.711212 H\n0.172556 0.376053 0.711212 H\n0.672556 0.123947 0.288788 H\n0.902405 0.685441 0.894957 H\n0.402405 0.814559 0.105043 H\n0.097595 0.314559 0.105043 H\n0.597595 0.185441 0.894957 H\n0.935197 0.114134 0.512391 H\n0.435197 0.385866 0.487609 H\n0.064803 0.885866 0.487609 H\n0.564803 0.614134 0.512391 H\n0.821904 0.078144 0.623174 H\n0.321904 0.421856 0.376826 H\n0.178096 0.921856 0.376826 H\n0.678096 0.578144 0.623174 H\n0.874149 0.216695 0.690876 H\n0.374149 0.283305 0.309124 H\n0.125851 0.783305 0.309124 H\n0.625851 0.716695 0.690876 H\n0.810279 0.295182 0.536708 H\n0.310279 0.204818 0.463292 H\n0.189721 0.704818 0.463292 H\n0.689721 0.795182 0.536708 H\n0.943160 0.927522 0.146209 H\n0.443160 0.572478 0.853791 H\n0.056840 0.072478 0.853791 H\n0.556840 0.427522 0.146209 H\n0.864883 0.916474 0.037063 H\n0.364883 0.583526 0.962937 H\n0.135117 0.083526 0.962937 H\n0.635117 0.416474 0.037063 H\n0.932461 0.065807 0.951385 H\n0.432461 0.434193 0.048615 H\n0.067539 0.934193 0.048615 H\n0.567539 0.565807 0.951385 H\n0.959098 0.674434 0.394600 H\n0.459098 0.825566 0.605400 H\n0.040902 0.325566 0.605400 H\n0.540902 0.174434 0.394600 H\n0.873962 0.735288 0.443630 H\n0.373962 0.764712 0.556370 H\n0.126038 0.264712 0.556370 H\n0.626038 0.235288 0.443630 H\n0.908561 0.537016 0.550871 H\n0.408561 0.962984 0.449129 H\n0.091439 0.462984 0.449129 H\n0.591439 0.037016 0.550871 H\n0.755679 0.667235 0.931868 H\n0.255679 0.832765 0.068132 H\n0.244321 0.332765 0.068132 H\n0.744321 0.167235 0.931868 H\n0.809380 0.752628 0.760463 H\n0.309380 0.747372 0.239537 H\n0.190620 0.247372 0.239537 H\n0.690620 0.252628 0.760463 H\n0.791361 0.536555 0.830097 H\n0.291361 0.963445 0.169903 H\n0.208639 0.463445 0.169903 H\n0.708639 0.036555 0.830097 H\n0.848984 0.197861 0.588214 C\n0.348984 0.302139 0.411786 C\n0.151016 0.802139 0.411786 C\n0.651016 0.697861 0.588214 C\n0.904621 0.998820 0.059603 C\n0.404621 0.501180 0.940397 C\n0.095379 0.001180 0.940397 C\n0.595379 0.498820 0.059603 C\n0.905350 0.631693 0.434924 C\n0.405350 0.868307 0.565076 C\n0.094650 0.368307 0.565076 C\n0.594650 0.131693 0.434924 C\n0.801239 0.645735 0.865421 C\n0.301239 0.854265 0.134579 C\n0.198761 0.354265 0.134579 C\n0.698761 0.145735 0.865421 C\n0.022585 0.611067 0.124704 Cl\n0.522585 0.888933 0.875296 Cl\n0.977415 0.388933 0.875296 Cl\n0.477415 0.111067 0.124704 Cl\n0.032110 0.156686 0.286920 Cl\n0.532110 0.343314 0.713080 Cl\n0.967890 0.843314 0.713080 Cl\n0.467890 0.656686 0.286920 Cl\n0.760143 0.332628 0.219264 Cl\n0.260143 0.167372 0.780736 Cl\n0.239857 0.667372 0.780736 Cl\n0.739857 0.832628 0.219264 Cl\n0.901444 0.205461 0.470140 O\n0.401444 0.294539 0.529860 O\n0.098556 0.794539 0.529860 O\n0.598556 0.705461 0.470140 O\n0.869072 0.117161 0.117361 O\n0.369072 0.382839 0.882639 O\n0.130928 0.882839 0.882639 O\n0.630928 0.617161 0.117361 O\n0.872308 0.564867 0.324320 O\n0.372308 0.935133 0.675680 O\n0.127692 0.435133 0.675680 O\n0.627692 0.064867 0.324320 O\n0.863406 0.623039 0.962801 O\n0.363406 0.876961 0.037199 O\n0.136594 0.376961 0.037199 O\n0.636594 0.123039 0.962801 O\n",
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"elements": [
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"C",
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"O"
],
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"volume": 1385.8241300497082,
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"formula_full": "La4 H64 C16 Cl12 O16",
"formula_reduced": "LaH16C4Cl3O4",
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"energy": -589.69291575,
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"spacegroup": 14
},
{
"id": "mp-6760",
"created_at": "2022-09-04T14:40:34.312745Z",
"structure_string": "Na3 La9 B8 O27\n1.0\n4.474984 -7.750900 0.000000\n4.474984 7.750900 0.000000\n0.000000 0.000000 8.744461\nNa La B O\n3 9 8 27\ndirect\n0.667971 0.000000 0.000000 Na\n0.000000 0.667971 0.000000 Na\n0.332029 0.332029 0.000000 Na\n0.348813 0.000000 0.765939 La\n0.651187 0.651187 0.234061 La\n0.000000 0.348813 0.234061 La\n0.000000 0.348813 0.765939 La\n0.651187 0.651187 0.765939 La\n0.348813 0.000000 0.234061 La\n0.717433 0.000000 0.500000 La\n0.000000 0.717433 0.500000 La\n0.282567 0.282567 0.500000 La\n0.666667 0.333333 0.676180 B\n0.333333 0.666667 0.323820 B\n0.333333 0.666667 0.676180 B\n0.666667 0.333333 0.323820 B\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n0.000000 0.000000 0.790119 B\n0.000000 0.000000 0.209881 B\n0.486713 0.821101 0.681847 O\n0.178899 0.665612 0.681847 O\n0.821101 0.486713 0.318153 O\n0.665612 0.178899 0.318153 O\n0.334388 0.513287 0.681847 O\n0.513287 0.334388 0.681847 O\n0.334388 0.513287 0.318153 O\n0.178899 0.665612 0.318153 O\n0.486713 0.821101 0.318153 O\n0.000000 0.257060 0.500000 O\n0.257060 0.000000 0.500000 O\n0.742940 0.742940 0.500000 O\n0.155407 0.155407 0.212175 O\n0.000000 0.844593 0.787825 O\n0.844593 0.000000 0.787825 O\n0.844593 0.000000 0.212175 O\n0.000000 0.844593 0.212175 O\n0.155407 0.155407 0.787825 O\n0.504702 0.182751 0.000000 O\n0.678050 0.495298 0.000000 O\n0.817249 0.321950 0.000000 O\n0.321950 0.817249 0.000000 O\n0.495298 0.678050 0.000000 O\n0.182751 0.504702 0.000000 O\n0.513287 0.334388 0.318153 O\n0.821101 0.486713 0.681847 O\n0.665612 0.178899 0.681847 O\n",
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"formula_full": "Na3 La9 B8 O27",
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"updated_at": "2021-11-28T01:35:02.090000Z",
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},
{
"id": "mp-1173602",
"created_at": "2022-09-04T14:39:23.714983Z",
"structure_string": "Na4 Mg12 Si16 H4 O48\n1.0\n10.596464 0.820183 1.575050\n0.620157 8.597391 4.769076\n-0.530749 -0.041107 10.305008\nNa Mg Si H O\n4 12 16 4 48\ndirect\n0.000000 0.500000 0.000000 Na\n0.249918 0.729009 0.541792 Na\n0.500000 0.500000 0.000000 Na\n0.750082 0.270991 0.458208 Na\n0.000000 0.000000 0.000000 Mg\n0.004364 0.820179 0.360051 Mg\n0.249980 0.087779 0.824426 Mg\n0.249947 0.254820 0.489878 Mg\n0.250058 0.909846 0.180336 Mg\n0.500000 0.000000 0.000000 Mg\n0.504119 0.180792 0.639789 Mg\n0.495881 0.819208 0.360211 Mg\n0.749942 0.090154 0.819664 Mg\n0.750053 0.745180 0.510122 Mg\n0.750020 0.912221 0.175574 Mg\n0.995636 0.179821 0.639949 Mg\n0.112998 0.122970 0.339896 Si\n0.112305 0.458662 0.654481 Si\n0.133946 0.636451 0.170512 Si\n0.134832 0.806972 0.827962 Si\n0.366110 0.192645 0.171228 Si\n0.364925 0.364917 0.828594 Si\n0.387089 0.537244 0.339081 Si\n0.387582 0.887096 0.654073 Si\n0.612418 0.112904 0.345927 Si\n0.612911 0.462756 0.660919 Si\n0.635075 0.635083 0.171406 Si\n0.633890 0.807355 0.828772 Si\n0.865168 0.193028 0.172038 Si\n0.866054 0.363549 0.829488 Si\n0.887695 0.541338 0.345519 Si\n0.887002 0.877030 0.660104 Si\n0.125040 0.207324 0.998127 H\n0.374776 0.794829 0.997970 H\n0.625224 0.205171 0.002030 H\n0.874960 0.792676 0.001873 H\n0.017067 0.538051 0.241207 O\n0.112225 0.134521 0.490952 O\n0.021551 0.772179 0.756158 O\n0.147937 0.107040 0.998619 O\n0.105422 0.802549 0.172945 O\n0.102743 0.611317 0.498942 O\n0.145104 0.289056 0.652928 O\n0.140782 0.660878 0.999305 O\n0.102879 0.975552 0.825815 O\n0.229915 0.225271 0.247540 O\n0.138286 0.955097 0.340327 O\n0.226812 0.464760 0.752738 O\n0.270416 0.528047 0.245975 O\n0.358746 0.339501 0.000083 O\n0.354884 0.058088 0.652831 O\n0.273047 0.782847 0.752268 O\n0.394656 0.024438 0.173016 O\n0.352096 0.894200 0.998651 O\n0.361901 0.704307 0.340294 O\n0.387606 0.374564 0.489865 O\n0.397017 0.198814 0.825798 O\n0.483111 0.220447 0.241676 O\n0.397107 0.889997 0.498440 O\n0.478246 0.471481 0.757015 O\n0.521754 0.528519 0.242985 O\n0.602893 0.110003 0.501560 O\n0.516889 0.779553 0.758324 O\n0.647904 0.105800 0.001349 O\n0.602983 0.801186 0.174202 O\n0.612394 0.625436 0.510135 O\n0.638099 0.295693 0.659706 O\n0.641254 0.660499 0.999917 O\n0.605344 0.975562 0.826984 O\n0.726953 0.217153 0.247732 O\n0.645116 0.941912 0.347169 O\n0.729584 0.471953 0.754025 O\n0.773188 0.535240 0.247262 O\n0.859218 0.339122 0.000695 O\n0.861714 0.044903 0.659673 O\n0.770085 0.774729 0.752460 O\n0.897121 0.024448 0.174185 O\n0.852063 0.892960 0.001381 O\n0.854896 0.710944 0.347072 O\n0.897257 0.388683 0.501058 O\n0.894578 0.197451 0.827055 O\n0.978449 0.227821 0.243842 O\n0.887775 0.865479 0.509048 O\n0.982933 0.461949 0.758793 O\n",
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"formula_full": "Na4 Mg12 Si16 H4 O48",
"formula_reduced": "NaMg3Si4HO12",
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{
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{
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"structure_string": "Ca4 Se4 O12\n1.0\n6.859658 0.000000 0.000000\n0.000000 6.533359 0.000000\n0.000000 4.977196 6.614896\nCa Se O\n4 4 12\ndirect\n0.125862 0.149480 0.123513 Ca\n0.374138 0.149480 0.623513 Ca\n0.625862 0.850520 0.376487 Ca\n0.874138 0.850520 0.876487 Ca\n0.661474 0.352231 0.904702 Se\n0.838526 0.352231 0.404702 Se\n0.161474 0.647769 0.595298 Se\n0.338526 0.647769 0.095298 Se\n0.581144 0.399918 0.686426 O\n0.081144 0.600082 0.813574 O\n0.314067 0.915229 0.480831 O\n0.918856 0.399918 0.186426 O\n0.970539 0.791305 0.426861 O\n0.418856 0.600082 0.313574 O\n0.029461 0.208695 0.573139 O\n0.185933 0.915229 0.980831 O\n0.529461 0.791305 0.926861 O\n0.685933 0.084771 0.519169 O\n0.814067 0.084771 0.019169 O\n0.470539 0.208695 0.073139 O\n",
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{
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"chemical_system": "Cr-Mg-O-V",
"density": 3.693707210105456,
"density_atomic": 0.10180360814839408,
"volume": 314.330705777689,
"volume_molar": 5.915449235573089,
"formula_full": "Mg14 V1 Cr1 O16",
"formula_reduced": "Mg14VCrO16",
"formula_anonymous": "ABC14D16",
"energy": -212.94268351,
"energy_per_atom": -6.6544588596875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.25168351,
"band_gap": 4.262100000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.495000Z",
"spacegroup": 123
}
]
}