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{
"id": "mp-568514",
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"structure_string": "B4 P4 Br8 N4 Cl12\n1.0\n6.281613 -6.865070 0.000000\n6.281613 6.865070 0.000000\n0.000000 0.000000 10.491923\nB P Br N Cl\n4 4 8 4 12\ndirect\n0.419755 0.580245 0.000000 B\n0.080245 0.919755 0.500000 B\n0.580245 0.419755 0.000000 B\n0.919755 0.080245 0.500000 B\n0.999219 0.999219 0.246511 P\n0.000781 0.000781 0.753489 P\n0.499219 0.499219 0.253489 P\n0.500781 0.500781 0.746511 P\n0.965918 0.296862 0.480027 Br\n0.534082 0.203138 0.980027 Br\n0.203138 0.534082 0.980027 Br\n0.465918 0.796862 0.019973 Br\n0.796862 0.465918 0.019973 Br\n0.034082 0.703138 0.519973 Br\n0.703138 0.034082 0.519973 Br\n0.296862 0.965918 0.480027 Br\n0.488771 0.488771 0.103905 N\n0.011229 0.011229 0.603905 N\n0.511229 0.511229 0.896095 N\n0.988771 0.988771 0.396095 N\n0.685611 0.452078 0.671420 Cl\n0.353088 0.353088 0.674859 Cl\n0.952078 0.185611 0.828580 Cl\n0.646912 0.646912 0.325141 Cl\n0.047922 0.814389 0.171420 Cl\n0.314389 0.547922 0.328580 Cl\n0.185611 0.952078 0.828580 Cl\n0.814389 0.047922 0.171420 Cl\n0.146912 0.146912 0.174859 Cl\n0.452078 0.685611 0.671420 Cl\n0.853088 0.853088 0.825141 Cl\n0.547922 0.314389 0.328580 Cl\n",
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"spacegroup": 64
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{
"id": "mp-1204658",
"created_at": "2022-09-04T14:39:36.451820Z",
"structure_string": "Mg4 H64 Cl8 O32\n1.0\n7.393515 0.000000 0.000000\n0.000000 12.234402 0.000000\n0.000000 0.000000 13.546875\nMg H Cl O\n4 64 8 32\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.252342 0.487045 0.855759 H\n0.747658 0.987045 0.644241 H\n0.247658 0.512955 0.355759 H\n0.752342 0.012955 0.144241 H\n0.747658 0.512955 0.144241 H\n0.252342 0.012955 0.355759 H\n0.752342 0.487045 0.644241 H\n0.247658 0.987045 0.855759 H\n0.499213 0.292919 0.921166 H\n0.500787 0.792919 0.578834 H\n0.000787 0.707081 0.421166 H\n0.999213 0.207081 0.078834 H\n0.500787 0.707081 0.078834 H\n0.499213 0.207081 0.421166 H\n0.999213 0.292919 0.578834 H\n0.000787 0.792919 0.921166 H\n0.166277 0.536929 0.081433 H\n0.833723 0.036929 0.418567 H\n0.333723 0.463071 0.581433 H\n0.666277 0.963071 0.918567 H\n0.833723 0.463071 0.918567 H\n0.166277 0.963071 0.581433 H\n0.666277 0.536929 0.418567 H\n0.333723 0.036929 0.081433 H\n0.515208 0.279168 0.036970 H\n0.484792 0.779168 0.463030 H\n0.984792 0.720832 0.536970 H\n0.015208 0.220832 0.963030 H\n0.484792 0.720832 0.963030 H\n0.515208 0.220832 0.536970 H\n0.015208 0.279168 0.463030 H\n0.984792 0.779168 0.036970 H\n0.193642 0.413023 0.099019 H\n0.806358 0.913023 0.400981 H\n0.306358 0.586977 0.599019 H\n0.693642 0.086977 0.900981 H\n0.806358 0.586977 0.900981 H\n0.193642 0.086977 0.599019 H\n0.693642 0.413023 0.400981 H\n0.306358 0.913023 0.099019 H\n0.500641 0.225643 0.190653 H\n0.499359 0.725643 0.309347 H\n0.999359 0.774357 0.690653 H\n0.000641 0.274357 0.809347 H\n0.499359 0.774357 0.809347 H\n0.500641 0.274357 0.690653 H\n0.000641 0.225643 0.309347 H\n0.999359 0.725643 0.190653 H\n0.332547 0.194312 0.130367 H\n0.667453 0.694312 0.369633 H\n0.167453 0.805688 0.630367 H\n0.832547 0.305688 0.869633 H\n0.667453 0.805688 0.869633 H\n0.332547 0.305688 0.630367 H\n0.832547 0.194312 0.369633 H\n0.167453 0.694312 0.130367 H\n0.406015 0.557521 0.806349 H\n0.593985 0.057521 0.693651 H\n0.093985 0.442479 0.306349 H\n0.906015 0.942479 0.193651 H\n0.593985 0.442479 0.193651 H\n0.406015 0.942479 0.306349 H\n0.906015 0.557521 0.693651 H\n0.093985 0.057521 0.806349 H\n0.514727 0.331008 0.309685 Cl\n0.485273 0.831008 0.190315 Cl\n0.985273 0.668992 0.809685 Cl\n0.014727 0.168992 0.690315 Cl\n0.485273 0.668992 0.690315 Cl\n0.514727 0.168992 0.809685 Cl\n0.014727 0.331008 0.190315 Cl\n0.985273 0.831008 0.309685 Cl\n0.528118 0.333495 0.982166 O\n0.471882 0.833495 0.517834 O\n0.971882 0.666505 0.482166 O\n0.028118 0.166505 0.017834 O\n0.471882 0.666505 0.017834 O\n0.528118 0.166505 0.482166 O\n0.028118 0.333495 0.517834 O\n0.971882 0.833495 0.982166 O\n0.381479 0.503258 0.859004 O\n0.618521 0.003258 0.640996 O\n0.118521 0.496742 0.359004 O\n0.881479 0.996742 0.140996 O\n0.618521 0.496742 0.140996 O\n0.381479 0.996742 0.359004 O\n0.881479 0.503258 0.640996 O\n0.118521 0.003258 0.859004 O\n0.245233 0.476394 0.062649 O\n0.754767 0.976394 0.437351 O\n0.254767 0.523606 0.562649 O\n0.745233 0.023606 0.937351 O\n0.754767 0.523606 0.937351 O\n0.245233 0.023606 0.562649 O\n0.745233 0.476394 0.437351 O\n0.254767 0.976394 0.062649 O\n0.464422 0.186779 0.128742 O\n0.535578 0.686779 0.371258 O\n0.035578 0.813221 0.628742 O\n0.964422 0.313221 0.871258 O\n0.535578 0.813221 0.871258 O\n0.464422 0.313221 0.628742 O\n0.964422 0.186779 0.371258 O\n0.035578 0.686779 0.128742 O\n",
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"elements": [
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],
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"volume": 1225.3857576176094,
"volume_molar": 6.832819923770821,
"formula_full": "Mg4 H64 Cl8 O32",
"formula_reduced": "MgH16(ClO4)2",
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"energy": -544.85635252,
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"spacegroup": 61
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{
"id": "mp-696656",
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"structure_string": "B4 H16 O8 F12\n1.0\n7.433870 0.000000 0.000000\n0.000000 5.643563 0.000000\n0.000000 0.007765 8.772947\nB H O F\n4 16 8 12\ndirect\n0.691876 0.746363 0.920161 B\n0.191876 0.253637 0.579839 B\n0.308124 0.253637 0.079839 B\n0.808124 0.746363 0.420161 B\n0.786834 0.402649 0.006389 H\n0.286834 0.597351 0.493611 H\n0.213166 0.597351 0.993611 H\n0.713166 0.402649 0.506389 H\n0.744785 0.400599 0.816474 H\n0.244785 0.599401 0.683526 H\n0.255215 0.599401 0.183526 H\n0.755215 0.400599 0.316474 H\n0.725088 0.115913 0.162527 H\n0.225088 0.884087 0.337473 H\n0.274912 0.884087 0.837473 H\n0.774912 0.115913 0.662527 H\n0.931065 0.177892 0.170823 H\n0.431065 0.822108 0.329177 H\n0.068935 0.822108 0.829177 H\n0.568935 0.177892 0.670823 H\n0.776816 0.500228 0.909070 O\n0.276816 0.499772 0.590930 O\n0.223184 0.499772 0.090930 O\n0.723184 0.500228 0.409070 O\n0.810328 0.249656 0.165633 O\n0.310328 0.750344 0.334367 O\n0.189672 0.750344 0.834367 O\n0.689672 0.249656 0.665633 O\n0.563699 0.767847 0.804658 F\n0.063699 0.232153 0.695342 F\n0.436301 0.232153 0.195342 F\n0.936301 0.767847 0.304658 F\n0.616199 0.771704 0.065125 F\n0.116199 0.228296 0.434875 F\n0.383801 0.228296 0.934875 F\n0.883801 0.771704 0.565125 F\n0.831916 0.913578 0.899244 F\n0.331916 0.086422 0.600756 F\n0.168084 0.086422 0.100756 F\n0.668084 0.913578 0.399244 F\n",
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{
"id": "mp-23801",
"created_at": "2022-09-04T14:39:41.323529Z",
"structure_string": "K8 H8 Ir4 Cl20 O4\n1.0\n7.614839 0.000000 0.000000\n0.000000 9.244485 0.000000\n0.000000 0.000000 13.887167\nK H Ir Cl O\n8 8 4 20 4\ndirect\n0.377374 0.497264 0.654055 K\n0.877374 0.997264 0.845945 K\n0.377374 0.002736 0.654055 K\n0.122626 0.497264 0.154055 K\n0.122626 0.002736 0.154055 K\n0.622626 0.997264 0.345945 K\n0.622626 0.502736 0.345945 K\n0.877374 0.502736 0.845945 K\n0.471737 0.663435 0.963800 H\n0.971737 0.336565 0.536200 H\n0.528263 0.163435 0.036200 H\n0.028263 0.836565 0.463800 H\n0.028263 0.663435 0.463800 H\n0.471737 0.836565 0.963800 H\n0.528263 0.336565 0.036200 H\n0.971737 0.163435 0.536200 H\n0.307225 0.250000 0.897008 Ir\n0.807225 0.750000 0.602992 Ir\n0.692775 0.750000 0.102992 Ir\n0.192775 0.250000 0.397008 Ir\n0.429859 0.750000 0.195672 Cl\n0.070141 0.750000 0.695672 Cl\n0.570141 0.250000 0.804328 Cl\n0.196711 0.506421 0.398083 Cl\n0.196711 0.993579 0.398083 Cl\n0.696711 0.006421 0.101917 Cl\n0.803289 0.493579 0.601917 Cl\n0.046876 0.250000 0.991274 Cl\n0.803289 0.006421 0.601917 Cl\n0.303289 0.993579 0.898083 Cl\n0.303289 0.506421 0.898083 Cl\n0.696711 0.493579 0.101917 Cl\n0.363910 0.250000 0.257006 Cl\n0.863910 0.750000 0.242994 Cl\n0.636090 0.750000 0.742994 Cl\n0.136090 0.250000 0.757006 Cl\n0.453124 0.250000 0.491274 Cl\n0.953124 0.750000 0.008726 Cl\n0.546876 0.750000 0.508726 Cl\n0.929859 0.250000 0.304328 Cl\n0.452903 0.250000 0.026166 O\n0.547097 0.750000 0.973834 O\n0.047097 0.250000 0.526166 O\n0.952903 0.750000 0.473834 O\n",
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{
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"structure_string": "Mn10 B4 P2\n1.0\n-2.758803 2.758803 5.152135\n2.758803 -2.758803 5.152135\n2.758803 2.758803 -5.152135\nMn B P\n10 4 2\ndirect\n0.191538 0.691538 0.161628 Mn\n0.470090 0.970090 0.161628 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.529910 0.029910 0.838372 Mn\n0.029910 0.191538 0.500000 Mn\n0.691538 0.529910 0.500000 Mn\n0.970090 0.808462 0.500000 Mn\n0.308462 0.470090 0.500000 Mn\n0.808462 0.308462 0.838372 Mn\n0.881137 0.381137 0.262273 B\n0.381137 0.118863 0.500000 B\n0.618863 0.881137 0.500000 B\n0.118863 0.618863 0.737727 B\n0.750000 0.750000 0.000000 P\n0.250000 0.250000 0.000000 P\n",
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"formula_full": "Mn10 B4 P2",
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"spacegroup": 140
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{
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"structure_string": "Tm6 Fe6 O18\n1.0\n3.036455 -5.259295 0.000000\n3.036455 5.259295 0.000000\n0.000000 0.000000 11.750544\nTm Fe O\n6 6 18\ndirect\n0.666667 0.333333 0.732444 Tm\n0.666667 0.333333 0.232444 Tm\n0.000000 0.000000 0.275825 Tm\n0.333333 0.666667 0.232444 Tm\n0.000000 0.000000 0.775825 Tm\n0.333333 0.666667 0.732444 Tm\n0.333883 0.000000 0.000672 Fe\n0.000000 0.333883 0.000672 Fe\n0.000000 0.666117 0.500672 Fe\n0.666117 0.000000 0.500672 Fe\n0.666117 0.666117 0.000672 Fe\n0.333883 0.333883 0.500672 Fe\n0.000000 0.361347 0.836311 O\n0.305233 0.305233 0.666932 O\n0.666667 0.333333 0.023121 O\n0.000000 0.694767 0.666932 O\n0.666667 0.333333 0.523121 O\n0.000000 0.000000 0.475198 O\n0.361347 0.000000 0.836311 O\n0.333333 0.666667 0.523121 O\n0.305233 0.000000 0.166932 O\n0.638653 0.000000 0.336311 O\n0.638653 0.638653 0.836311 O\n0.361347 0.361347 0.336311 O\n0.000000 0.638653 0.336311 O\n0.000000 0.305233 0.166932 O\n0.694767 0.000000 0.666932 O\n0.694767 0.694767 0.166932 O\n0.000000 0.000000 0.975198 O\n0.333333 0.666667 0.023121 O\n",
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"density": 7.241464395866734,
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"formula_full": "Tm6 Fe6 O18",
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{
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"energy_uncorrected": -288.92257461,
"band_gap": 0.3305,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9977573,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.237000Z",
"spacegroup": 62
},
{
"id": "mp-567620",
"created_at": "2022-09-04T14:39:44.372369Z",
"structure_string": "Tl8 Co8 Cl24\n1.0\n5.889281 0.000000 0.000000\n0.000000 12.200245 0.000000\n0.000000 0.000000 14.016409\nTl Co Cl\n8 8 24\ndirect\n0.750738 0.581535 0.876829 Tl\n0.250738 0.918465 0.876829 Tl\n0.249262 0.418465 0.123171 Tl\n0.749262 0.581535 0.376829 Tl\n0.249262 0.918465 0.376829 Tl\n0.750738 0.081535 0.623171 Tl\n0.749262 0.081535 0.123171 Tl\n0.250738 0.418465 0.623171 Tl\n0.542819 0.250264 0.874513 Co\n0.542819 0.750264 0.625487 Co\n0.457181 0.749736 0.125487 Co\n0.457181 0.249736 0.374513 Co\n0.042819 0.249736 0.874513 Co\n0.957181 0.250264 0.374513 Co\n0.957181 0.750264 0.125487 Co\n0.042819 0.749736 0.625487 Co\n0.794496 0.591466 0.625326 Cl\n0.704081 0.328867 0.255880 Cl\n0.794696 0.328433 0.994448 Cl\n0.795919 0.328867 0.755880 Cl\n0.205304 0.171567 0.494448 Cl\n0.205504 0.908534 0.125326 Cl\n0.705504 0.591466 0.125326 Cl\n0.705304 0.828433 0.005552 Cl\n0.794696 0.828433 0.505552 Cl\n0.705304 0.328433 0.494448 Cl\n0.294496 0.908534 0.625326 Cl\n0.204081 0.671133 0.244120 Cl\n0.294696 0.171567 0.994448 Cl\n0.205304 0.671567 0.005552 Cl\n0.295919 0.171133 0.755880 Cl\n0.205504 0.408534 0.374674 Cl\n0.795919 0.828867 0.744120 Cl\n0.294496 0.408534 0.874674 Cl\n0.794496 0.091466 0.874674 Cl\n0.705504 0.091466 0.374674 Cl\n0.294696 0.671567 0.505552 Cl\n0.704081 0.828867 0.244120 Cl\n0.204081 0.171133 0.255880 Cl\n0.295919 0.671133 0.744120 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Tl",
"Co",
"Cl"
],
"chemical_system": "Cl-Co-Tl",
"density": 4.876319543464816,
"density_atomic": 0.03971845995855404,
"volume": 1007.0883926954808,
"volume_molar": 15.162070146435854,
"formula_full": "Tl8 Co8 Cl24",
"formula_reduced": "TlCoCl3",
"formula_anonymous": "ABC3",
"energy": -165.0907992,
"energy_per_atom": -4.1272699799999994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.3547992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.8338569,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.407000Z",
"spacegroup": 61
}
]
}