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{
"id": "mp-610738",
"created_at": "2022-09-04T14:40:43.535928Z",
"structure_string": "Zr2 In4 Br12\n1.0\n7.544078 0.000000 0.000000\n0.000000 7.544078 0.000000\n0.000000 0.000000 10.918416\nZr In Br\n2 4 12\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.250000 In\n0.000000 0.500000 0.750000 In\n0.500000 0.000000 0.750000 In\n0.500000 0.000000 0.250000 In\n0.796497 0.713048 0.500000 Br\n0.213048 0.296497 0.000000 Br\n0.500000 0.500000 0.757271 Br\n0.286952 0.796497 0.500000 Br\n0.000000 0.000000 0.257271 Br\n0.786952 0.703503 0.000000 Br\n0.703503 0.213048 0.000000 Br\n0.296497 0.786952 0.000000 Br\n0.000000 0.000000 0.742729 Br\n0.203503 0.286952 0.500000 Br\n0.500000 0.500000 0.242729 Br\n0.713048 0.203503 0.500000 Br\n",
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{
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"structure_string": "Ga2 Hg1 S4\n1.0\n-2.824081 2.824081 5.202360\n2.824081 -2.824081 5.202360\n2.824081 2.824081 -5.202360\nGa Hg S\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Hg\n0.136927 0.594159 0.004178 S\n0.867251 0.863073 0.457232 S\n0.405841 0.410019 0.542768 S\n0.589981 0.132749 0.995822 S\n",
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},
{
"id": "mp-1221285",
"created_at": "2022-09-04T14:39:10.572862Z",
"structure_string": "Pr8 In12 Cu36\n1.0\n5.182540 0.000000 0.000000\n0.000000 10.805826 0.000000\n0.000000 0.000000 17.103502\nPr In Cu\n8 12 36\ndirect\n0.500000 0.889153 0.744456 Pr\n0.500000 0.110847 0.255544 Pr\n0.000000 0.610847 0.244456 Pr\n0.000000 0.389153 0.755544 Pr\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.500000 0.576367 0.807712 In\n0.500000 0.423633 0.192288 In\n0.000000 0.923633 0.307712 In\n0.000000 0.076367 0.692288 In\n0.500000 0.805628 0.553520 In\n0.500000 0.194372 0.446480 In\n0.000000 0.694372 0.053520 In\n0.000000 0.305628 0.946480 In\n0.500000 0.797269 0.281435 In\n0.500000 0.202731 0.718565 In\n0.000000 0.702731 0.781435 In\n0.000000 0.297269 0.218565 In\n0.500000 0.659059 0.147753 Cu\n0.500000 0.340941 0.852247 Cu\n0.000000 0.840941 0.647753 Cu\n0.000000 0.159059 0.352247 Cu\n0.256464 0.632056 0.653477 Cu\n0.256464 0.367944 0.346523 Cu\n0.243536 0.867944 0.153477 Cu\n0.243536 0.132056 0.846523 Cu\n0.743536 0.367944 0.346523 Cu\n0.743536 0.632056 0.653477 Cu\n0.756464 0.132056 0.846523 Cu\n0.756464 0.867944 0.153477 Cu\n0.500000 0.953327 0.408920 Cu\n0.500000 0.046673 0.591080 Cu\n0.000000 0.546673 0.908920 Cu\n0.000000 0.453327 0.091080 Cu\n0.256100 0.756635 0.911922 Cu\n0.256100 0.243365 0.088078 Cu\n0.243900 0.743365 0.411922 Cu\n0.243900 0.256635 0.588078 Cu\n0.743900 0.243365 0.088078 Cu\n0.743900 0.756635 0.911922 Cu\n0.756100 0.256635 0.588078 Cu\n0.756100 0.743365 0.411922 Cu\n0.500000 0.566701 0.333518 Cu\n0.500000 0.433299 0.666482 Cu\n0.000000 0.933299 0.833518 Cu\n0.000000 0.066701 0.166482 Cu\n0.500000 0.809572 0.034368 Cu\n0.500000 0.190428 0.965632 Cu\n0.000000 0.690428 0.534368 Cu\n0.000000 0.309572 0.465632 Cu\n0.500000 0.958797 0.913756 Cu\n0.500000 0.041203 0.086244 Cu\n0.000000 0.541203 0.413756 Cu\n0.000000 0.458797 0.586244 Cu\n",
"nsites": 56,
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"elements": [
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"volume": 957.8239133669081,
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"formula_full": "Pr8 In12 Cu36",
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{
"id": "mp-1184683",
"created_at": "2022-09-04T14:45:11.446774Z",
"structure_string": "Ge2 Sb6\n1.0\n3.349965 -5.802309 0.000000\n3.349965 5.802309 0.000000\n0.000000 0.000000 5.287048\nGe Sb\n2 6\ndirect\n0.333333 0.666667 0.750000 Ge\n0.666667 0.333333 0.250000 Ge\n0.173972 0.347944 0.250000 Sb\n0.652056 0.826028 0.250000 Sb\n0.173972 0.826028 0.250000 Sb\n0.826028 0.652056 0.750000 Sb\n0.347944 0.173972 0.750000 Sb\n0.826028 0.173972 0.750000 Sb\n",
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"density": 7.07602732528748,
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"volume": 205.53433010264084,
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"formula_full": "Ge2 Sb6",
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"spacegroup": 194
},
{
"id": "mp-10280",
"created_at": "2022-09-04T14:44:30.216692Z",
"structure_string": "Nd3 Ga1 C1\n1.0\n5.502933 0.000000 0.000000\n0.000000 5.502933 0.000000\n0.000000 0.000000 5.502933\nNd Ga C\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 C\n",
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"formula_full": "Nd3 Ga1 C1",
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},
{
"id": "mp-568844",
"created_at": "2022-09-04T14:44:57.613465Z",
"structure_string": "Bi1 Se1\n1.0\n0.000000 3.080059 3.080059\n3.080059 0.000000 3.080059\n3.080059 3.080059 0.000000\nBi Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Se\n",
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{
"id": "mp-1125",
"created_at": "2022-09-04T14:48:05.803899Z",
"structure_string": "Li8 S4\n1.0\n3.808229 0.000000 0.000000\n0.000000 6.310910 0.000000\n0.000000 0.000000 7.262177\nLi S\n8 4\ndirect\n0.250000 0.858811 0.071318 Li\n0.750000 0.141189 0.928682 Li\n0.250000 0.358811 0.428682 Li\n0.750000 0.641189 0.571318 Li\n0.750000 0.022414 0.334405 Li\n0.250000 0.977586 0.665595 Li\n0.750000 0.522414 0.165595 Li\n0.250000 0.477586 0.834405 Li\n0.250000 0.245025 0.111172 S\n0.750000 0.754975 0.888828 S\n0.250000 0.745025 0.388828 S\n0.750000 0.254975 0.611172 S\n",
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"elements": [
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"density": 1.7485754511029823,
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"volume": 174.53473556418285,
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"formula_full": "Li8 S4",
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"spacegroup": 62
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{
"id": "mp-1350637",
"created_at": "2022-09-04T14:47:27.755731Z",
"structure_string": "H26 Pd5 C22 O16\n1.0\n10.222263 0.000000 0.000000\n-4.629096 9.156806 0.000000\n-0.686705 -5.092066 9.709220\nH Pd C O\n26 5 22 16\ndirect\n0.576279 0.270273 0.838628 H\n0.423721 0.729727 0.161372 H\n0.645842 0.419490 0.687674 H\n0.354158 0.580510 0.312326 H\n0.544018 0.425259 0.853771 H\n0.455982 0.574741 0.146229 H\n0.460798 0.379369 0.612988 H\n0.539202 0.620631 0.387012 H\n0.108897 0.116289 0.572478 H\n0.891103 0.883711 0.427522 H\n0.175878 0.312542 0.562629 H\n0.824122 0.687458 0.437371 H\n0.336823 0.271094 0.484269 H\n0.663177 0.728906 0.515731 H\n0.678378 0.038968 0.523485 H\n0.321622 0.961032 0.476515 H\n0.780872 0.224265 0.538696 H\n0.219128 0.775735 0.461304 H\n0.558534 0.123942 0.592612 H\n0.441466 0.876058 0.407388 H\n0.751934 0.881239 0.721181 H\n0.248066 0.118761 0.278819 H\n0.708259 0.023620 0.771435 H\n0.291741 0.976380 0.228565 H\n0.665996 0.866273 0.893855 H\n0.334004 0.133727 0.106145 H\n0.000000 0.000000 0.000000 Pd\n0.881648 0.269712 0.068607 Pd\n0.118352 0.730288 0.931393 Pd\n0.191474 0.501875 0.844611 Pd\n0.808526 0.498125 0.155389 Pd\n0.545817 0.347075 0.796986 C\n0.454183 0.652925 0.203014 C\n0.369677 0.248322 0.817547 C\n0.630323 0.751678 0.182453 C\n0.346469 0.280863 0.709098 C\n0.653531 0.719137 0.290902 C\n0.197578 0.186371 0.705861 C\n0.802422 0.813629 0.294139 C\n0.206116 0.223047 0.572347 C\n0.793884 0.776953 0.427653 C\n0.738913 0.235810 0.372243 C\n0.261087 0.764190 0.627757 C\n0.685246 0.149449 0.515692 C\n0.314754 0.850551 0.484308 C\n0.480547 0.796600 0.832412 C\n0.519453 0.203400 0.167588 C\n0.663004 0.898655 0.801500 C\n0.336996 0.101345 0.198500 C\n0.965101 0.345106 0.869827 C\n0.034899 0.654894 0.130173 C\n0.123695 0.376505 0.028672 C\n0.876305 0.623495 0.971328 C\n0.251576 0.137239 0.938647 O\n0.748424 0.862761 0.061353 O\n0.048782 0.067668 0.808381 O\n0.951218 0.932332 0.191619 O\n0.786688 0.179137 0.282538 O\n0.213312 0.820863 0.717462 O\n0.732062 0.357264 0.352845 O\n0.267938 0.642736 0.647155 O\n0.440595 0.670320 0.807721 O\n0.559405 0.329680 0.192279 O\n0.380723 0.844486 0.881383 O\n0.619277 0.155514 0.118617 O\n0.907371 0.316738 0.800821 O\n0.092629 0.683262 0.199179 O\n0.190930 0.376464 0.089166 O\n0.809070 0.623536 0.910834 O\n",
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"formula_full": "H26 Pd5 C22 O16",
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{
"id": "mp-32857",
"created_at": "2022-09-04T14:40:31.175901Z",
"structure_string": "Cu13 Se8\n1.0\n0.000000 5.725049 5.725049\n5.725049 0.000000 5.725049\n5.725049 5.725049 0.000000\nCu Se\n13 8\ndirect\n0.746825 0.253175 0.253175 Cu\n0.253175 0.253175 0.746825 Cu\n0.253175 0.746825 0.253175 Cu\n0.746825 0.253175 0.746825 Cu\n0.746825 0.746825 0.253175 Cu\n0.253175 0.746825 0.746825 Cu\n0.995793 0.504207 0.504207 Cu\n0.504207 0.504207 0.995793 Cu\n0.504207 0.995793 0.504207 Cu\n0.995793 0.504207 0.995793 Cu\n0.504207 0.995793 0.995793 Cu\n0.995793 0.995793 0.504207 Cu\n0.000000 0.000000 0.000000 Cu\n0.127252 0.127252 0.127252 Se\n0.618244 0.127252 0.127252 Se\n0.127252 0.127252 0.618244 Se\n0.127252 0.618244 0.127252 Se\n0.624923 0.125230 0.624923 Se\n0.624923 0.624923 0.125230 Se\n0.125230 0.624923 0.624923 Se\n0.624923 0.624923 0.624923 Se\n",
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{
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"structure_string": "Rb4 P4 Pd2\n1.0\n3.328263 -7.295405 0.000000\n3.328263 7.295405 0.000000\n0.000000 0.000000 6.151838\nRb P Pd\n4 4 2\ndirect\n0.785848 0.214152 0.250000 Rb\n0.214152 0.785848 0.750000 Rb\n0.420827 0.579173 0.250000 Rb\n0.579173 0.420827 0.750000 Rb\n0.941887 0.731281 0.250000 P\n0.058113 0.268719 0.750000 P\n0.268719 0.058113 0.250000 P\n0.731281 0.941887 0.750000 P\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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{
"id": "mp-1211863",
"created_at": "2022-09-04T14:40:55.319846Z",
"structure_string": "K8 Nd4 Br20\n1.0\n8.599150 0.000000 0.000000\n0.000000 9.295791 0.000000\n0.000000 0.000000 13.641043\nK Nd Br\n8 4 20\ndirect\n0.950070 0.005507 0.829003 K\n0.049930 0.994493 0.170997 K\n0.450070 0.994493 0.670997 K\n0.049930 0.505507 0.170997 K\n0.549930 0.005507 0.329003 K\n0.950070 0.494493 0.829003 K\n0.549930 0.494493 0.329003 K\n0.450070 0.505507 0.670997 K\n0.922577 0.750000 0.505692 Nd\n0.077423 0.250000 0.494308 Nd\n0.422577 0.250000 0.994308 Nd\n0.577423 0.750000 0.005692 Nd\n0.126634 0.750000 0.680329 Br\n0.873366 0.250000 0.319671 Br\n0.626634 0.250000 0.819671 Br\n0.373366 0.750000 0.180329 Br\n0.835393 0.043350 0.577358 Br\n0.164607 0.956650 0.422642 Br\n0.335393 0.956650 0.922642 Br\n0.164607 0.543350 0.422642 Br\n0.664607 0.043350 0.077358 Br\n0.835393 0.456650 0.577358 Br\n0.664607 0.456650 0.077358 Br\n0.335393 0.543350 0.922642 Br\n0.575269 0.750000 0.507198 Br\n0.424731 0.250000 0.492802 Br\n0.075269 0.250000 0.992802 Br\n0.924731 0.750000 0.007198 Br\n0.664603 0.750000 0.795108 Br\n0.335397 0.250000 0.204892 Br\n0.164603 0.250000 0.704892 Br\n0.835397 0.750000 0.295108 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Nd",
"Br"
],
"chemical_system": "Br-K-Nd",
"density": 3.7886205684130623,
"density_atomic": 0.029346784634346094,
"volume": 1090.4090652080743,
"volume_molar": 20.520615239572006,
"formula_full": "K8 Nd4 Br20",
"formula_reduced": "K2NdBr5",
"formula_anonymous": "AB2C5",
"energy": -131.18474064,
"energy_per_atom": -4.099523145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.50474064,
"band_gap": 3.9512,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0160661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.731000Z",
"spacegroup": 62
},
{
"id": "mp-559765",
"created_at": "2022-09-04T14:44:25.468094Z",
"structure_string": "K2 Hg4 S2 Cl6 O6\n1.0\n3.094329 -11.194393 0.000000\n3.094329 11.194393 0.000000\n0.000000 0.000000 7.034738\nK Hg S Cl O\n2 4 2 6 6\ndirect\n0.738256 0.261744 0.304641 K\n0.261744 0.738256 0.804641 K\n0.098726 0.901274 0.157001 Hg\n0.439276 0.560724 0.280343 Hg\n0.901274 0.098726 0.657001 Hg\n0.560724 0.439276 0.780343 Hg\n0.332606 0.667394 0.349901 S\n0.667394 0.332606 0.849901 S\n0.153956 0.846044 0.436066 Cl\n0.453217 0.546783 0.739104 Cl\n0.846044 0.153956 0.936066 Cl\n0.960134 0.039866 0.382386 Cl\n0.039866 0.960134 0.882386 Cl\n0.546783 0.453217 0.239104 Cl\n0.480161 0.123876 0.964837 O\n0.700992 0.299008 0.670586 O\n0.519839 0.876124 0.464837 O\n0.123876 0.480161 0.464837 O\n0.299008 0.700992 0.170586 O\n0.876124 0.519839 0.964837 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"K",
"Hg",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-Hg-K-O-S",
"density": 4.270651906201277,
"density_atomic": 0.041037891185652715,
"volume": 487.3544770982826,
"volume_molar": 14.674586305510271,
"formula_full": "K2 Hg4 S2 Cl6 O6",
"formula_reduced": "KHg2S(ClO)3",
"formula_anonymous": "ABC2D3E3",
"energy": -81.98780755,
"energy_per_atom": -4.0993903775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.18180755,
"band_gap": 2.6937,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.054000Z",
"spacegroup": 36
}
]
}