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{
"id": "mp-1211926",
"created_at": "2022-09-04T14:45:26.341898Z",
"structure_string": "Rb16 Ta16 Si16 O88\n1.0\n7.387730 0.000000 0.000000\n0.000000 7.387730 0.000000\n0.000000 0.000000 39.693103\nRb Ta Si O\n16 16 16 88\ndirect\n0.030145 0.030145 0.375000 Rb\n0.969855 0.969855 0.875000 Rb\n0.969855 0.030145 0.625000 Rb\n0.030145 0.969855 0.125000 Rb\n0.014360 0.473729 0.074094 Rb\n0.985640 0.526271 0.574094 Rb\n0.526271 0.014360 0.324094 Rb\n0.985640 0.473729 0.925906 Rb\n0.473729 0.985640 0.824094 Rb\n0.014360 0.526271 0.425906 Rb\n0.473729 0.014360 0.675906 Rb\n0.526271 0.985640 0.175906 Rb\n0.500000 0.383929 0.000000 Rb\n0.500000 0.616071 0.500000 Rb\n0.616071 0.500000 0.250000 Rb\n0.383929 0.500000 0.750000 Rb\n0.266603 0.497681 0.160235 Ta\n0.733397 0.502319 0.660235 Ta\n0.502319 0.266603 0.410235 Ta\n0.733397 0.497681 0.839765 Ta\n0.497681 0.733397 0.910235 Ta\n0.266603 0.502319 0.339765 Ta\n0.497681 0.266603 0.589765 Ta\n0.502319 0.733397 0.089765 Ta\n0.502745 0.239223 0.092914 Ta\n0.497255 0.760777 0.592914 Ta\n0.760777 0.502745 0.342914 Ta\n0.497255 0.239223 0.907086 Ta\n0.239223 0.497255 0.842914 Ta\n0.502745 0.760777 0.407086 Ta\n0.239223 0.502745 0.657086 Ta\n0.760777 0.497255 0.157086 Ta\n0.005679 0.221053 0.209703 Si\n0.994321 0.778947 0.709703 Si\n0.778947 0.005679 0.459703 Si\n0.994321 0.221053 0.790297 Si\n0.221053 0.994321 0.959703 Si\n0.005679 0.778947 0.290297 Si\n0.221053 0.005679 0.540297 Si\n0.778947 0.994321 0.040297 Si\n0.005691 0.216421 0.291447 Si\n0.994309 0.783579 0.791447 Si\n0.783579 0.005691 0.541447 Si\n0.994309 0.216421 0.708553 Si\n0.216421 0.994309 0.041447 Si\n0.005691 0.783579 0.208553 Si\n0.216421 0.005691 0.458553 Si\n0.783579 0.994309 0.958553 Si\n0.299382 0.176721 0.058686 O\n0.700618 0.823279 0.558686 O\n0.823279 0.299382 0.308686 O\n0.700618 0.176721 0.941314 O\n0.176721 0.700618 0.808686 O\n0.299382 0.823279 0.441314 O\n0.176721 0.299382 0.691314 O\n0.823279 0.700618 0.191314 O\n0.322376 0.304597 0.127041 O\n0.677624 0.695403 0.627041 O\n0.695403 0.322376 0.377041 O\n0.677624 0.304597 0.872959 O\n0.304597 0.677624 0.877041 O\n0.322376 0.695403 0.372959 O\n0.304597 0.322376 0.622959 O\n0.695403 0.677624 0.122959 O\n0.008182 0.003016 0.200612 O\n0.991818 0.996984 0.700612 O\n0.996984 0.008182 0.450612 O\n0.991818 0.003016 0.799388 O\n0.003016 0.991818 0.950612 O\n0.008182 0.996984 0.299388 O\n0.003016 0.008182 0.549388 O\n0.996984 0.991818 0.049388 O\n0.246730 0.005905 0.000709 O\n0.753270 0.994095 0.500709 O\n0.994095 0.246730 0.250709 O\n0.753270 0.005905 0.999291 O\n0.005905 0.753270 0.750709 O\n0.246730 0.994095 0.499291 O\n0.005905 0.246730 0.749291 O\n0.994095 0.753270 0.249291 O\n0.693521 0.177491 0.056709 O\n0.306479 0.822509 0.556709 O\n0.822509 0.693521 0.306709 O\n0.306479 0.177491 0.943291 O\n0.177491 0.306479 0.806709 O\n0.693521 0.822509 0.443291 O\n0.177491 0.693521 0.693291 O\n0.822509 0.306479 0.193291 O\n0.695081 0.695081 0.375000 O\n0.304919 0.304919 0.875000 O\n0.304919 0.695081 0.625000 O\n0.695081 0.304919 0.125000 O\n0.497788 0.487090 0.072762 O\n0.502212 0.512910 0.572762 O\n0.512910 0.497788 0.322762 O\n0.502212 0.487090 0.927238 O\n0.487090 0.502212 0.822762 O\n0.497788 0.512910 0.427238 O\n0.487090 0.497788 0.677238 O\n0.512910 0.502212 0.177238 O\n0.321755 0.321755 0.375000 O\n0.678245 0.678245 0.875000 O\n0.678245 0.321755 0.625000 O\n0.321755 0.678245 0.125000 O\n0.397279 0.083779 0.248678 O\n0.602721 0.916221 0.748678 O\n0.916221 0.397279 0.498678 O\n0.602721 0.083779 0.751322 O\n0.083779 0.602721 0.998678 O\n0.397279 0.916221 0.251322 O\n0.083779 0.397279 0.501322 O\n0.916221 0.602721 0.001322 O\n0.190804 0.309013 0.194721 O\n0.809196 0.690987 0.694721 O\n0.690987 0.190804 0.444721 O\n0.809196 0.309013 0.805279 O\n0.309013 0.809196 0.944721 O\n0.190804 0.690987 0.305279 O\n0.309013 0.190804 0.555279 O\n0.690987 0.809196 0.055279 O\n0.011458 0.496433 0.143537 O\n0.988542 0.503567 0.643537 O\n0.503567 0.011458 0.393537 O\n0.988542 0.496433 0.856463 O\n0.496433 0.988542 0.893537 O\n0.011458 0.503567 0.356463 O\n0.496433 0.011458 0.606463 O\n0.503567 0.988542 0.106463 O\n0.190633 0.299760 0.307564 O\n0.809367 0.700240 0.807564 O\n0.700240 0.190633 0.557564 O\n0.809367 0.299760 0.692436 O\n0.299760 0.809367 0.057564 O\n0.190633 0.700240 0.192436 O\n0.299760 0.190633 0.442436 O\n0.700240 0.809367 0.942436 O\n",
"nsites": 136,
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"elements": [
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],
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"density": 4.690952460470601,
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"volume": 2166.392187459379,
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"formula_full": "Rb16 Ta16 Si16 O88",
"formula_reduced": "Rb2Ta2Si2O11",
"formula_anonymous": "A2B2C2D11",
"energy": -1093.3574477899997,
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"updated_at": "2021-11-28T01:36:53.290000Z",
"spacegroup": 91
},
{
"id": "mp-757243",
"created_at": "2022-09-04T14:45:26.388075Z",
"structure_string": "Li4 Ni4 P8 O28\n1.0\n8.408170 0.000000 0.000000\n0.000000 7.006953 0.000000\n0.000000 3.473331 8.564459\nLi Ni P O\n4 4 8 28\ndirect\n0.570908 0.226116 0.899486 Li\n0.070908 0.773884 0.600514 Li\n0.929092 0.226116 0.399487 Li\n0.429092 0.773884 0.100514 Li\n0.933586 0.306458 0.817362 Ni\n0.433586 0.693542 0.682638 Ni\n0.566414 0.306458 0.317362 Ni\n0.066414 0.693542 0.182638 Ni\n0.720494 0.530273 0.532092 P\n0.220494 0.469727 0.967908 P\n0.734302 0.938218 0.246185 P\n0.234302 0.061782 0.253815 P\n0.765698 0.938218 0.746185 P\n0.265698 0.061782 0.753815 P\n0.779506 0.530273 0.032092 P\n0.279506 0.469727 0.467908 P\n0.585651 0.496127 0.651191 O\n0.883327 0.534723 0.607026 O\n0.773682 0.376256 0.951359 O\n0.273682 0.623744 0.548641 O\n0.383327 0.465277 0.892974 O\n0.682170 0.754074 0.405071 O\n0.085651 0.503873 0.848809 O\n0.241510 0.874295 0.207857 O\n0.898700 0.890682 0.196691 O\n0.606597 0.957356 0.124396 O\n0.817830 0.754074 0.905071 O\n0.106597 0.042644 0.375604 O\n0.258490 0.874295 0.707857 O\n0.601300 0.890682 0.696691 O\n0.398700 0.109318 0.303309 O\n0.741510 0.125705 0.292143 O\n0.893403 0.957356 0.624396 O\n0.182170 0.245926 0.094929 O\n0.393403 0.042644 0.875604 O\n0.101300 0.109318 0.803309 O\n0.758490 0.125705 0.792143 O\n0.914349 0.496127 0.151191 O\n0.317830 0.245926 0.594929 O\n0.616673 0.534723 0.107026 O\n0.726318 0.376256 0.451359 O\n0.226318 0.623744 0.048641 O\n0.116673 0.465277 0.392974 O\n0.414349 0.503873 0.348809 O\n",
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"density_atomic": 0.08720111810708857,
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"formula_full": "Li4 Ni4 P8 O28",
"formula_reduced": "LiNiP2O7",
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"energy": -312.91636548,
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{
"id": "mp-555672",
"created_at": "2022-09-04T14:45:26.390538Z",
"structure_string": "Pu4 Se8 O24\n1.0\n10.825092 0.000000 0.000000\n0.000000 7.099875 0.000000\n0.000000 5.013431 7.072719\nPu Se O\n4 8 24\ndirect\n0.404203 0.248788 0.505666 Pu\n0.095797 0.248788 0.005666 Pu\n0.904203 0.751212 0.994334 Pu\n0.595797 0.751212 0.494334 Pu\n0.785293 0.193863 0.070243 Se\n0.573315 0.718004 0.067081 Se\n0.285293 0.806137 0.429757 Se\n0.073315 0.281996 0.432919 Se\n0.426685 0.281996 0.932919 Se\n0.714707 0.193863 0.570243 Se\n0.926685 0.718004 0.567081 Se\n0.214707 0.806137 0.929757 Se\n0.216645 0.414392 0.391245 O\n0.096675 0.989073 0.916322 O\n0.283355 0.414392 0.891245 O\n0.783355 0.585608 0.608755 O\n0.601158 0.386075 0.545142 O\n0.743202 0.051740 0.301676 O\n0.092350 0.155043 0.314668 O\n0.480522 0.475624 0.214377 O\n0.519478 0.524376 0.785623 O\n0.101158 0.613925 0.954858 O\n0.907650 0.844957 0.685332 O\n0.596675 0.010927 0.583678 O\n0.903325 0.010927 0.083678 O\n0.256798 0.948260 0.698324 O\n0.716645 0.585608 0.108755 O\n0.407650 0.155043 0.814668 O\n0.019478 0.475624 0.714377 O\n0.756798 0.051740 0.801676 O\n0.243202 0.948260 0.198324 O\n0.980522 0.524376 0.285623 O\n0.592350 0.844957 0.185332 O\n0.398842 0.613925 0.454858 O\n0.898842 0.386075 0.045142 O\n0.403325 0.989073 0.416322 O\n",
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"formula_full": "Pu4 Se8 O24",
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{
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"structure_string": "Ho4 Te10 O26\n1.0\n7.012853 0.000000 0.000000\n2.268821 8.475326 0.000000\n0.497609 0.003264 10.775571\nHo Te O\n4 10 26\ndirect\n0.999742 0.738159 0.238967 Ho\n0.000258 0.261841 0.761033 Ho\n0.553227 0.527985 0.178695 Ho\n0.446773 0.472015 0.821305 Ho\n0.291200 0.874771 0.977644 Te\n0.708800 0.125229 0.022356 Te\n0.154664 0.803320 0.644591 Te\n0.845336 0.196680 0.355409 Te\n0.728049 0.605504 0.510803 Te\n0.271951 0.394496 0.489197 Te\n0.877602 0.648585 0.892952 Te\n0.122398 0.351415 0.107048 Te\n0.559256 0.100116 0.699229 Te\n0.440744 0.899884 0.300771 Te\n0.933965 0.983354 0.307217 O\n0.066035 0.016646 0.692783 O\n0.328632 0.739687 0.776380 O\n0.671368 0.260313 0.223620 O\n0.940526 0.182623 0.960601 O\n0.059474 0.817377 0.039399 O\n0.875615 0.510304 0.105175 O\n0.124385 0.489696 0.894825 O\n0.540028 0.805081 0.478647 O\n0.459972 0.194919 0.521353 O\n0.956624 0.649469 0.432662 O\n0.043376 0.350531 0.567338 O\n0.649378 0.018838 0.874873 O\n0.350622 0.981162 0.125127 O\n0.326546 0.228718 0.776975 O\n0.673454 0.771282 0.223025 O\n0.532724 0.330585 0.999916 O\n0.467276 0.669415 0.000084 O\n0.235737 0.496225 0.186880 O\n0.764263 0.503775 0.813120 O\n0.314419 0.734962 0.285235 O\n0.685581 0.265038 0.714765 O\n0.662912 0.485839 0.380454 O\n0.337088 0.514161 0.619546 O\n0.067329 0.265390 0.275258 O\n0.932671 0.734610 0.724742 O\n",
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"volume": 640.4591586376889,
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"formula_full": "Ho4 Te10 O26",
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},
{
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"structure_string": "Ba2 Ca2 Tl2 Cu3 O10\n1.0\n-3.883597 0.000000 0.000000\n-0.004403 -3.898970 0.000000\n1.886300 1.905740 18.569198\nBa Ca Tl Cu O\n2 2 2 3 10\ndirect\n0.830901 0.902230 0.718363 Ba\n0.174534 0.205170 0.282713 Ba\n0.069671 0.126221 0.089820 Ca\n0.929657 0.014631 0.911568 Ca\n0.276725 0.353857 0.562737 Tl\n0.730477 0.795619 0.438025 Tl\n0.620521 0.660452 0.172513 Cu\n0.381501 0.464923 0.828684 Cu\n0.487138 0.580183 0.000064 Cu\n0.123348 0.661847 0.177463 O\n0.693929 0.713813 0.326863 O\n0.617106 0.158914 0.169658 O\n0.234567 0.173382 0.450893 O\n0.476498 0.077858 0.993419 O\n0.378107 0.961999 0.823209 O\n0.313508 0.372121 0.673813 O\n0.882843 0.468787 0.832118 O\n0.771311 0.719245 0.549649 O\n0.989694 0.587659 0.007467 O\n",
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"formula_full": "Ba2 Ca2 Tl2 Cu3 O10",
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{
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"structure_string": "Ca2 H4 C2 Cl2 O6\n1.0\n3.749585 4.922368 0.000000\n-3.749585 4.922368 0.000000\n0.000000 4.648434 5.368805\nCa H C Cl O\n2 4 2 2 6\ndirect\n0.136645 0.136645 0.608897 Ca\n0.863355 0.863355 0.391103 Ca\n0.176553 0.640976 0.029724 H\n0.359024 0.823448 0.970276 H\n0.823448 0.359024 0.970276 H\n0.640976 0.176553 0.029724 H\n0.603931 0.396069 0.500000 C\n0.396069 0.603931 0.500000 C\n0.761974 0.761974 0.869698 Cl\n0.238026 0.238026 0.130302 Cl\n0.568157 0.208820 0.492738 O\n0.791180 0.431843 0.507262 O\n0.431843 0.791180 0.507262 O\n0.208820 0.568157 0.492738 O\n0.186036 0.813964 0.000000 O\n0.813964 0.186036 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:45:26.273322Z",
"structure_string": "V1 Sn1 Rh1\n1.0\n0.000000 3.032560 3.032560\n3.032560 0.000000 3.032560\n3.032560 3.032560 0.000000\nV Sn Rh\n1 1 1\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Rh\n",
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