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{
"id": "mp-1250522",
"created_at": "2022-09-04T14:47:58.417641Z",
"structure_string": "Ca4 Cr8 Si12 O48\n1.0\n-5.897543 5.897543 6.088879\n5.897543 -5.897543 6.088879\n5.897543 5.897543 -6.088879\nCa Cr Si O\n4 8 12 48\ndirect\n0.500000 0.000000 0.500000 Ca\n0.750000 0.750000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.250000 0.250000 0.000000 Ca\n0.375000 0.625000 0.750000 Cr\n0.375000 0.625000 0.250000 Cr\n0.875000 0.625000 0.750000 Cr\n0.875000 0.625000 0.250000 Cr\n0.875000 0.125000 0.750000 Cr\n0.375000 0.125000 0.250000 Cr\n0.875000 0.125000 0.250000 Cr\n0.375000 0.125000 0.750000 Cr\n0.249183 0.875000 0.874183 Si\n0.500817 0.375000 0.625817 Si\n0.000000 0.000000 0.000000 Si\n0.625000 0.250817 0.125817 Si\n0.250000 0.750000 0.500000 Si\n0.125000 0.499183 0.874183 Si\n0.000817 0.375000 0.125817 Si\n0.125000 0.999183 0.374183 Si\n0.625000 0.750817 0.625817 Si\n0.500000 0.500000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.749183 0.875000 0.374183 Si\n0.765483 0.927072 0.244049 O\n0.268587 0.625673 0.062197 O\n0.291685 0.738357 0.357640 O\n0.566977 0.822928 0.338411 O\n0.375673 0.813476 0.857086 O\n0.563476 0.206390 0.937803 O\n0.874327 0.231413 0.937803 O\n0.958315 0.815955 0.946671 O\n0.956390 0.518587 0.142914 O\n0.677072 0.933023 0.661589 O\n0.684045 0.541685 0.053329 O\n0.488357 0.630716 0.946671 O\n0.978566 0.816977 0.244049 O\n0.761643 0.208315 0.642360 O\n0.572928 0.734517 0.755951 O\n0.565955 0.119284 0.357640 O\n0.271434 0.015483 0.338411 O\n0.683023 0.521434 0.755951 O\n0.484517 0.228566 0.661589 O\n0.793610 0.731413 0.357086 O\n0.686524 0.124327 0.142914 O\n0.869284 0.011643 0.053329 O\n0.380716 0.934045 0.642360 O\n0.293610 0.936524 0.062197 O\n0.984517 0.322928 0.255951 O\n0.481413 0.624327 0.437803 O\n0.458315 0.511643 0.142360 O\n0.183023 0.427072 0.161589 O\n0.374327 0.436524 0.642914 O\n0.186524 0.043610 0.562197 O\n0.875673 0.018587 0.562197 O\n0.791685 0.434045 0.553329 O\n0.456390 0.313476 0.437803 O\n0.369284 0.315955 0.857640 O\n0.880716 0.238357 0.446671 O\n0.063476 0.125673 0.357086 O\n0.768587 0.706390 0.642914 O\n0.265483 0.021434 0.838411 O\n0.066977 0.728566 0.744049 O\n0.478566 0.234517 0.161589 O\n0.184045 0.130716 0.142360 O\n0.177072 0.515483 0.744049 O\n0.988357 0.041685 0.857640 O\n0.771434 0.433023 0.255951 O\n0.261643 0.619284 0.553329 O\n0.065955 0.708315 0.446671 O\n0.072928 0.316977 0.838411 O\n0.981413 0.543610 0.857086 O\n",
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"elements": [
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"formula_full": "Ca4 Cr8 Si12 O48",
"formula_reduced": "CaCr2(SiO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -570.06209954,
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"updated_at": "2021-11-28T01:38:25.629000Z",
"spacegroup": 142
},
{
"id": "mp-1019728",
"created_at": "2022-09-04T14:43:50.524547Z",
"structure_string": "Rb4 Eu4 P16 O48\n1.0\n9.150816 0.000000 0.000000\n0.000000 10.659663 0.000000\n0.000000 7.436155 10.718962\nRb Eu P O\n4 4 16 48\ndirect\n0.434271 0.757900 0.041450 Rb\n0.065729 0.757900 0.541450 Rb\n0.565729 0.242100 0.958550 Rb\n0.934271 0.242100 0.458550 Rb\n0.726255 0.683925 0.315851 Eu\n0.773745 0.683925 0.815851 Eu\n0.273745 0.316075 0.684149 Eu\n0.226255 0.316075 0.184149 Eu\n0.327074 0.679748 0.360339 P\n0.172926 0.679748 0.860339 P\n0.672926 0.320252 0.639661 P\n0.827074 0.320252 0.139661 P\n0.528419 0.027231 0.723620 P\n0.971581 0.027231 0.223620 P\n0.471581 0.972769 0.276380 P\n0.028419 0.972769 0.776380 P\n0.896759 0.800962 0.021659 P\n0.603241 0.800962 0.521659 P\n0.103241 0.199038 0.978341 P\n0.396759 0.199038 0.478341 P\n0.094091 0.615518 0.240400 P\n0.405909 0.615518 0.740400 P\n0.905909 0.384482 0.759600 P\n0.594091 0.384482 0.259600 P\n0.595109 0.871320 0.802729 O\n0.904891 0.871320 0.302729 O\n0.404891 0.128680 0.197271 O\n0.095109 0.128680 0.697271 O\n0.458676 0.043431 0.601636 O\n0.041324 0.043431 0.101636 O\n0.541324 0.956569 0.398364 O\n0.958676 0.956569 0.898364 O\n0.418102 0.068520 0.785495 O\n0.081898 0.068520 0.285495 O\n0.581898 0.931480 0.214505 O\n0.918102 0.931480 0.714505 O\n0.466352 0.638040 0.325806 O\n0.033648 0.638040 0.825806 O\n0.533648 0.361960 0.674194 O\n0.966352 0.361960 0.174194 O\n0.658250 0.699149 0.484960 O\n0.841750 0.699149 0.984960 O\n0.341750 0.300851 0.515040 O\n0.158250 0.300851 0.015040 O\n0.793141 0.837032 0.090880 O\n0.706859 0.837032 0.590880 O\n0.206859 0.162968 0.909120 O\n0.293141 0.162968 0.409120 O\n0.741211 0.423722 0.513871 O\n0.758789 0.423722 0.013871 O\n0.258789 0.576278 0.486129 O\n0.241211 0.576278 0.986129 O\n0.208118 0.724212 0.251460 O\n0.291882 0.724212 0.751460 O\n0.791882 0.275788 0.748540 O\n0.708118 0.275788 0.248540 O\n0.050295 0.736159 0.096193 O\n0.449705 0.736159 0.596193 O\n0.949705 0.263841 0.903807 O\n0.550295 0.263841 0.403807 O\n0.676675 0.514209 0.246393 O\n0.823325 0.514209 0.746393 O\n0.323325 0.485791 0.753607 O\n0.176675 0.485791 0.253607 O\n0.964436 0.578600 0.323635 O\n0.535564 0.578600 0.823635 O\n0.035564 0.421400 0.676365 O\n0.464436 0.421400 0.176365 O\n0.658572 0.153811 0.662956 O\n0.841428 0.153811 0.162956 O\n0.341428 0.846189 0.337044 O\n0.158572 0.846189 0.837044 O\n",
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"elements": [
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],
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"density_atomic": 0.06886149821179002,
"volume": 1045.577018649191,
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"formula_full": "Rb4 Eu4 P16 O48",
"formula_reduced": "RbEu(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -570.07026743,
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"updated_at": "2021-11-28T01:36:21.743000Z",
"spacegroup": 14
},
{
"id": "mp-767633",
"created_at": "2022-09-04T14:47:44.327748Z",
"structure_string": "Li8 Ti18 O40\n1.0\n5.973842 0.000000 0.000000\n-2.980485 5.180049 0.000000\n-2.977124 -1.712779 24.433124\nLi Ti O\n8 18 40\ndirect\n0.998335 0.999994 0.999150 Li\n0.499689 0.748146 0.251181 Li\n0.597059 0.801417 0.398668 Li\n0.302952 0.151576 0.453863 Li\n0.955055 0.473827 0.425480 Li\n0.198815 0.602948 0.802229 Li\n0.443794 0.468644 0.924411 Li\n0.902586 0.944895 0.850289 Li\n0.743272 0.885226 0.126555 Ti\n0.358227 0.659192 0.019189 Ti\n0.047676 0.285096 0.324630 Ti\n0.235410 0.858995 0.121181 Ti\n0.257238 0.374619 0.125057 Ti\n0.558074 0.278128 0.327428 Ti\n0.154225 0.066209 0.223581 Ti\n0.045769 0.772644 0.327999 Ti\n0.854005 0.184834 0.523081 Ti\n0.747238 0.878727 0.620428 Ti\n0.337645 0.670223 0.524484 Ti\n0.659734 0.088956 0.726428 Ti\n0.638251 0.576338 0.722020 Ti\n0.848996 0.673836 0.521886 Ti\n0.539872 0.285767 0.828709 Ti\n0.145596 0.060330 0.721999 Ti\n0.936806 0.469249 0.926471 Ti\n0.448149 0.965608 0.922907 Ti\n0.529576 0.546051 0.080500 O\n0.532337 0.986592 0.082145 O\n0.443775 0.720612 0.168884 O\n0.089187 0.543553 0.081668 O\n0.892328 0.944556 0.277544 O\n0.052331 0.026315 0.082914 O\n0.969584 0.767061 0.172473 O\n0.966046 0.199191 0.172254 O\n0.754848 0.143970 0.366350 O\n0.333357 0.945394 0.277261 O\n0.331474 0.385500 0.277550 O\n0.144767 0.339328 0.483004 O\n0.677551 0.340316 0.482451 O\n0.044141 0.523927 0.565045 O\n0.247251 0.121773 0.368099 O\n0.856453 0.429380 0.284424 O\n0.222801 0.611780 0.366628 O\n0.403439 0.204453 0.172234 O\n0.656691 0.829743 0.480909 O\n0.366149 0.406369 0.772143 O\n0.571483 0.003760 0.572286 O\n0.572390 0.572596 0.572048 O\n0.755087 0.611871 0.367064 O\n0.932606 0.180848 0.679636 O\n0.145904 0.806171 0.482485 O\n0.495688 0.744280 0.679491 O\n0.846192 0.919356 0.767981 O\n0.815322 0.403544 0.770420 O\n0.002596 0.001996 0.572185 O\n0.455151 0.226789 0.684650 O\n0.615643 0.820304 0.976089 O\n0.248445 0.641042 0.883601 O\n0.365051 0.954707 0.769961 O\n0.153902 0.359003 0.976131 O\n0.166488 0.804155 0.974340 O\n0.733039 0.137106 0.875023 O\n0.746148 0.586151 0.873278 O\n0.932492 0.743984 0.679562 O\n0.653704 0.308719 0.962656 O\n0.283951 0.123370 0.873080 O\n",
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"formula_full": "Li8 Ti18 O40",
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"energy": -570.10093232,
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"updated_at": "2021-11-28T01:38:20.106000Z",
"spacegroup": 1
},
{
"id": "mp-780795",
"created_at": "2022-09-04T14:45:27.496532Z",
"structure_string": "Li8 Cr1 Fe7 P12 O48\n1.0\n8.655899 0.000000 0.000000\n0.004994 8.783002 0.000000\n0.004574 0.041543 12.215735\nLi Cr Fe P O\n8 1 7 12 48\ndirect\n0.783038 0.277916 0.181848 Li\n0.782301 0.223185 0.817686 Li\n0.717265 0.777200 0.318921 Li\n0.717199 0.722322 0.682127 Li\n0.282936 0.277015 0.317803 Li\n0.283251 0.219790 0.680612 Li\n0.216734 0.777363 0.182412 Li\n0.217109 0.722497 0.818563 Li\n0.248543 0.539216 0.614164 Cr\n0.751882 0.040872 0.613178 Fe\n0.751060 0.458844 0.386854 Fe\n0.749135 0.959199 0.112900 Fe\n0.749066 0.541083 0.887508 Fe\n0.250407 0.459405 0.111501 Fe\n0.251326 0.039994 0.887600 Fe\n0.248823 0.960660 0.386936 Fe\n0.962652 0.748844 0.500111 P\n0.539161 0.250118 0.999959 P\n0.460779 0.749880 0.000569 P\n0.040314 0.252555 0.500450 P\n0.894695 0.607281 0.146980 P\n0.894205 0.892942 0.852998 P\n0.603492 0.395835 0.646478 P\n0.606137 0.107213 0.353472 P\n0.394486 0.890318 0.645459 P\n0.393672 0.606320 0.355524 P\n0.105709 0.393019 0.850266 P\n0.105465 0.107615 0.146806 P\n0.943977 0.359752 0.429278 O\n0.944646 0.145175 0.572908 O\n0.926531 0.104794 0.156118 O\n0.927472 0.396479 0.841495 O\n0.857861 0.834012 0.582783 O\n0.854049 0.661051 0.421968 O\n0.844554 0.565888 0.030663 O\n0.844099 0.934079 0.969400 O\n0.838282 0.767857 0.179967 O\n0.838111 0.732120 0.820266 O\n0.825531 0.486257 0.226098 O\n0.825410 0.014558 0.773840 O\n0.674098 0.985984 0.274414 O\n0.671635 0.515667 0.725219 O\n0.655087 0.233262 0.680207 O\n0.662626 0.267987 0.320301 O\n0.650939 0.434007 0.529086 O\n0.656920 0.065208 0.469947 O\n0.647332 0.162536 0.079948 O\n0.647600 0.337731 0.920403 O\n0.573073 0.891883 0.655782 O\n0.571843 0.604372 0.347136 O\n0.556440 0.857603 0.071449 O\n0.556206 0.642273 0.929026 O\n0.443182 0.357320 0.071535 O\n0.443362 0.142799 0.928578 O\n0.421917 0.401506 0.654313 O\n0.427163 0.104787 0.343832 O\n0.352924 0.662225 0.080676 O\n0.352367 0.836814 0.920330 O\n0.344306 0.933071 0.529667 O\n0.342168 0.566476 0.473638 O\n0.336315 0.767011 0.322249 O\n0.336268 0.728148 0.677730 O\n0.323876 0.484904 0.277842 O\n0.325063 0.009286 0.725480 O\n0.174209 0.986598 0.226182 O\n0.174134 0.514392 0.768264 O\n0.161848 0.268685 0.179014 O\n0.164229 0.232605 0.818175 O\n0.159151 0.438664 0.964993 O\n0.155754 0.066453 0.030421 O\n0.149783 0.340705 0.579442 O\n0.149686 0.164742 0.421844 O\n0.073286 0.895457 0.843844 O\n0.073800 0.604126 0.155716 O\n0.058004 0.856722 0.429208 O\n0.062036 0.637467 0.569640 O\n",
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"density_atomic": 0.08183495114573032,
"volume": 928.6985442767658,
"volume_molar": 7.358885996370758,
"formula_full": "Li8 Cr1 Fe7 P12 O48",
"formula_reduced": "Li8CrFe7(PO4)12",
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"energy": -570.11155878,
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"updated_at": "2021-11-28T01:36:55.609000Z",
"spacegroup": 1
},
{
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