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{
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{
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"structure_string": "Sr2 La2 I10\n1.0\n11.020959 3.216817 0.000000\n-11.020959 3.216817 0.000000\n0.000000 0.741827 7.979823\nSr La I\n2 2 10\ndirect\n0.676712 0.323288 0.750000 Sr\n0.323288 0.676712 0.250000 Sr\n0.920790 0.079210 0.750000 La\n0.079210 0.920790 0.250000 La\n0.789082 0.713326 0.606697 I\n0.805907 0.198639 0.492802 I\n0.630820 0.369180 0.250000 I\n0.801361 0.194093 0.007198 I\n0.713326 0.789082 0.106697 I\n0.286674 0.210918 0.893303 I\n0.198639 0.805907 0.992802 I\n0.369180 0.630820 0.750000 I\n0.194093 0.801361 0.507198 I\n0.210918 0.286674 0.393303 I\n",
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{
"id": "mp-995238",
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"structure_string": "Sn4 H24 C4 I12 N4\n1.0\n9.056535 0.000000 0.000000\n0.080281 9.057527 0.000000\n0.230094 0.181552 12.553161\nSn H C I N\n4 24 4 12 4\ndirect\n0.999852 0.000372 0.989881 Sn\n0.498626 0.497743 0.490002 Sn\n0.998326 0.003403 0.489634 Sn\n0.500261 0.500641 0.990028 Sn\n0.922195 0.421593 0.296492 H\n0.966164 0.614530 0.293423 H\n0.034586 0.402487 0.117299 H\n0.080551 0.579344 0.116768 H\n0.903449 0.534796 0.113914 H\n0.419256 0.925551 0.298532 H\n0.472117 0.116296 0.294283 H\n0.523013 0.896936 0.120912 H\n0.577829 0.071375 0.113227 H\n0.398702 0.034387 0.117284 H\n0.490755 0.888688 0.797732 H\n0.401382 0.067252 0.794892 H\n0.585996 0.934898 0.618110 H\n0.508641 0.102903 0.614293 H\n0.403488 0.953558 0.617867 H\n0.919060 0.426529 0.797537 H\n0.976596 0.615500 0.793505 H\n0.019603 0.397426 0.618336 H\n0.078188 0.570726 0.611718 H\n0.898258 0.537613 0.618853 H\n0.598373 0.053947 0.792721 H\n0.611054 0.974725 0.293427 H\n0.111694 0.480071 0.293650 H\n0.112361 0.470596 0.792573 H\n0.002533 0.503996 0.766380 C\n0.500360 0.005218 0.267284 C\n0.496760 0.002183 0.766961 C\n0.999884 0.504880 0.266318 C\n0.000335 0.001358 0.746515 I\n0.499803 0.501917 0.246523 I\n0.000560 0.000515 0.246568 I\n0.500644 0.498606 0.746466 I\n0.745589 0.242409 0.992191 I\n0.248648 0.748948 0.494510 I\n0.239028 0.245310 0.993928 I\n0.747728 0.754981 0.495465 I\n0.250996 0.748358 0.994973 I\n0.753771 0.254168 0.491245 I\n0.745992 0.738157 0.992667 I\n0.255019 0.247549 0.491831 I\n0.999338 0.502130 0.647455 N\n0.499320 0.001834 0.148396 N\n0.498722 0.998442 0.648011 N\n0.003371 0.504485 0.147257 N\n",
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{
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"structure_string": "Te6 Mo3 W1 S2\n1.0\n1.725338 -2.988373 0.000000\n1.725338 2.988373 0.000000\n0.000000 0.000000 39.270831\nTe Mo W S\n6 3 1 2\ndirect\n0.000000 0.000000 0.328933 Te\n0.000000 0.000000 0.704620 Te\n0.333333 0.666667 0.046800 Te\n0.333333 0.666667 0.140999 Te\n0.000000 0.000000 0.234742 Te\n0.000000 0.000000 0.610414 Te\n0.000000 0.000000 0.093880 Mo\n0.333333 0.666667 0.281838 Mo\n0.333333 0.666667 0.657536 Mo\n0.000000 0.000000 0.469658 W\n0.333333 0.666667 0.431662 S\n0.333333 0.666667 0.507665 S\n",
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{
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{
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{
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"structure_string": "Mg2 Zr8 P12 O48\n1.0\n9.111071 0.000000 0.000000\n0.000000 8.983522 0.000000\n0.000000 8.913619 12.679915\nMg Zr P O\n2 8 12 48\ndirect\n0.528637 0.466580 0.320452 Mg\n0.471363 0.466580 0.820452 Mg\n0.722123 0.870966 0.382943 Zr\n0.277877 0.870966 0.882943 Zr\n0.776654 0.131714 0.621270 Zr\n0.223346 0.131714 0.121270 Zr\n0.722849 0.646366 0.104712 Zr\n0.277151 0.646366 0.604712 Zr\n0.804988 0.357848 0.886612 Zr\n0.195012 0.357848 0.386612 Zr\n0.499825 0.041798 0.995128 P\n0.500175 0.041798 0.495128 P\n0.002804 0.958558 0.006954 P\n0.997196 0.958558 0.506954 P\n0.370688 0.746671 0.352828 P\n0.629312 0.746671 0.852828 P\n0.137892 0.248000 0.645205 P\n0.862108 0.248000 0.145205 P\n0.354127 0.470037 0.147508 P\n0.645873 0.470037 0.647508 P\n0.154872 0.531931 0.857517 P\n0.845128 0.531931 0.357517 P\n0.269158 0.901420 0.271996 O\n0.730842 0.901420 0.771996 O\n0.231124 0.083958 0.727852 O\n0.768876 0.083958 0.227852 O\n0.412538 0.018544 0.918663 O\n0.587462 0.018544 0.418663 O\n0.088225 0.991248 0.079712 O\n0.911775 0.991248 0.579712 O\n0.249689 0.434901 0.236142 O\n0.750311 0.434901 0.736142 O\n0.267911 0.563793 0.770492 O\n0.732089 0.563793 0.270492 O\n0.355489 0.301901 0.144225 O\n0.644511 0.301901 0.644225 O\n0.153732 0.698777 0.860331 O\n0.846268 0.698777 0.360331 O\n0.313320 0.642863 0.040831 O\n0.686680 0.642863 0.540831 O\n0.214591 0.361821 0.960187 O\n0.785409 0.361821 0.460187 O\n0.511043 0.500063 0.180217 O\n0.488957 0.500063 0.680217 O\n0.999145 0.500483 0.831936 O\n0.000855 0.500483 0.331936 O\n0.533409 0.798962 0.334514 O\n0.466591 0.798962 0.834514 O\n0.971881 0.203242 0.660585 O\n0.028119 0.203242 0.160585 O\n0.613228 0.888861 0.057118 O\n0.386772 0.888861 0.557118 O\n0.892779 0.115824 0.937287 O\n0.107221 0.115824 0.437287 O\n0.577900 0.233171 0.924974 O\n0.422100 0.233171 0.424974 O\n0.914932 0.779388 0.073861 O\n0.085068 0.779388 0.573861 O\n0.356740 0.581255 0.344094 O\n0.643260 0.581255 0.844094 O\n0.170919 0.408132 0.653450 O\n0.829081 0.408132 0.153450 O\n0.398999 0.048797 0.072004 O\n0.601001 0.048797 0.572004 O\n0.101955 0.946456 0.931795 O\n0.898045 0.946456 0.431795 O\n0.323496 0.684035 0.464677 O\n0.676504 0.684035 0.964677 O\n0.181471 0.306636 0.532927 O\n0.818529 0.306636 0.032927 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
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"Zr",
"P",
"O"
],
"chemical_system": "Mg-O-P-Zr",
"density": 3.0688700728914005,
"density_atomic": 0.0674474649434497,
"volume": 1037.8447886616707,
"volume_molar": 8.92863914907576,
"formula_full": "Mg2 Zr8 P12 O48",
"formula_reduced": "MgZr4(PO4)6",
"formula_anonymous": "AB4C6D24",
"energy": -598.0417069399999,
"energy_per_atom": -8.543452956285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -565.06570694,
"band_gap": 4.292,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001215,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.765000Z",
"spacegroup": 7
},
{
"id": "mp-760285",
"created_at": "2022-09-04T14:39:24.525688Z",
"structure_string": "Mn8 Cr12 O48\n1.0\n9.085574 0.000000 0.000000\n0.000000 8.753061 0.000000\n0.000000 8.272325 12.452585\nMn Cr O\n8 12 48\ndirect\n0.970432 0.367989 0.884706 Mn\n0.470432 0.632011 0.615294 Mn\n0.032187 0.870177 0.382346 Mn\n0.532187 0.129823 0.117654 Mn\n0.467813 0.870177 0.882346 Mn\n0.967813 0.129823 0.617654 Mn\n0.529568 0.367989 0.384706 Mn\n0.029568 0.632011 0.115294 Mn\n0.750102 0.552623 0.490028 Cr\n0.624161 0.257943 0.854983 Cr\n0.886247 0.967603 0.146612 Cr\n0.124161 0.742057 0.645017 Cr\n0.386247 0.032397 0.353388 Cr\n0.250102 0.447377 0.009972 Cr\n0.749898 0.552623 0.990028 Cr\n0.613753 0.967603 0.646612 Cr\n0.875839 0.257943 0.354983 Cr\n0.113753 0.032397 0.853388 Cr\n0.375839 0.742057 0.145017 Cr\n0.249898 0.447377 0.509972 Cr\n0.128830 0.611747 0.448061 O\n0.106293 0.170120 0.897759 O\n0.333919 0.460442 0.605638 O\n0.424479 0.875307 0.184919 O\n0.631241 0.525835 0.583790 O\n0.810212 0.282686 0.841496 O\n0.577890 0.152210 0.985067 O\n0.000634 0.880568 0.252342 O\n0.714672 0.982264 0.181668 O\n0.835531 0.754526 0.434399 O\n0.538578 0.455925 0.781298 O\n0.038578 0.544075 0.718702 O\n0.938756 0.176194 0.052114 O\n0.438756 0.823806 0.447886 O\n0.335531 0.245474 0.065601 O\n0.214672 0.017736 0.318332 O\n0.077890 0.847790 0.514933 O\n0.500634 0.119432 0.247658 O\n0.310212 0.717314 0.658504 O\n0.131241 0.474165 0.916210 O\n0.833919 0.539558 0.894362 O\n0.606293 0.829880 0.602241 O\n0.924479 0.124693 0.315081 O\n0.628830 0.388253 0.051939 O\n0.371170 0.611747 0.948061 O\n0.075521 0.875307 0.684919 O\n0.393707 0.170120 0.397759 O\n0.166081 0.460442 0.105638 O\n0.868759 0.525835 0.083790 O\n0.689788 0.282686 0.341496 O\n0.499366 0.880568 0.752342 O\n0.922110 0.152210 0.485067 O\n0.785328 0.982264 0.681668 O\n0.664469 0.754526 0.934399 O\n0.561244 0.176194 0.552114 O\n0.061244 0.823806 0.947886 O\n0.961422 0.455925 0.281298 O\n0.461422 0.544075 0.218702 O\n0.164469 0.245474 0.565601 O\n0.285328 0.017736 0.818332 O\n0.999366 0.119432 0.747658 O\n0.422110 0.847790 0.014933 O\n0.189788 0.717314 0.158504 O\n0.368759 0.474165 0.416210 O\n0.575521 0.124693 0.815081 O\n0.666081 0.539558 0.394362 O\n0.893707 0.829880 0.102241 O\n0.871170 0.388253 0.551939 O\n",
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"elements": [
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"O"
],
"chemical_system": "Cr-Mn-O",
"density": 3.0709114057743134,
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"volume": 990.3115400712718,
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"formula_full": "Mn8 Cr12 O48",
"formula_reduced": "Mn2Cr3O12",
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"energy": -542.87177947,
"energy_per_atom": -7.983408521617647,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -472.56377947,
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"updated_at": "2021-11-28T01:34:23.498000Z",
"spacegroup": 14
},
{
"id": "mp-1209933",
"created_at": "2022-09-04T14:39:24.535066Z",
"structure_string": "Nd9 Ga4\n1.0\n-6.029968 6.029968 2.601887\n6.029968 -6.029968 2.601887\n6.029968 6.029968 -2.601887\nNd Ga\n9 4\ndirect\n0.903742 0.373862 0.277605 Nd\n0.096258 0.626138 0.722395 Nd\n0.373862 0.096258 0.470120 Nd\n0.626138 0.903742 0.529880 Nd\n0.000000 0.000000 0.000000 Nd\n0.611255 0.315838 0.927093 Nd\n0.388745 0.684162 0.072907 Nd\n0.315838 0.388745 0.704583 Nd\n0.684162 0.611255 0.295417 Nd\n0.767274 0.113372 0.880647 Ga\n0.232726 0.886628 0.119353 Ga\n0.113372 0.232726 0.346098 Ga\n0.886628 0.767274 0.653902 Ga\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Ga-Nd",
"density": 6.920247553646604,
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"volume": 378.42379560293324,
"volume_molar": 17.530164338879484,
"formula_full": "Nd9 Ga4",
"formula_reduced": "Nd9Ga4",
"formula_anonymous": "A4B9",
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"updated_at": "2021-11-28T01:34:29.863000Z",
"spacegroup": 87
}
]
}