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{
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{
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{
"id": "mp-1209194",
"created_at": "2022-09-04T14:43:19.609079Z",
"structure_string": "Sm10 In8 Pt4\n1.0\n0.000000 0.000000 3.757542\n8.255432 0.000000 0.000000\n0.000000 18.562183 0.000000\nSm In Pt\n10 8 4\ndirect\n0.000000 0.115809 0.414961 Sm\n0.000000 0.884191 0.585039 Sm\n0.000000 0.384191 0.914961 Sm\n0.000000 0.615809 0.085039 Sm\n0.000000 0.242724 0.218795 Sm\n0.000000 0.757276 0.781205 Sm\n0.000000 0.257276 0.718795 Sm\n0.000000 0.742724 0.281205 Sm\n0.000000 0.000000 0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.500000 0.426518 0.350773 In\n0.500000 0.573482 0.649227 In\n0.500000 0.073482 0.850773 In\n0.500000 0.926518 0.149227 In\n0.500000 0.291415 0.067730 In\n0.500000 0.708585 0.932270 In\n0.500000 0.208585 0.567730 In\n0.500000 0.791415 0.432270 In\n0.500000 0.024347 0.302407 Pt\n0.500000 0.975653 0.697593 Pt\n0.500000 0.475653 0.802407 Pt\n0.500000 0.524347 0.197593 Pt\n",
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{
"id": "mp-1204441",
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"structure_string": "Tb22 In12 Ge8\n1.0\n-5.799441 5.799441 8.171268\n5.799441 -5.799441 8.171268\n5.799441 5.799441 -8.171268\nTb In Ge\n22 12 8\ndirect\n0.685799 0.934858 0.249060 Tb\n0.685799 0.436739 0.750940 Tb\n0.934858 0.685799 0.249060 Tb\n0.436739 0.685799 0.750940 Tb\n0.314201 0.065142 0.750940 Tb\n0.314201 0.563261 0.249060 Tb\n0.065142 0.314201 0.750940 Tb\n0.563261 0.314201 0.249060 Tb\n0.898924 0.244487 0.345562 Tb\n0.898924 0.553362 0.654438 Tb\n0.244487 0.898924 0.345562 Tb\n0.553362 0.898924 0.654438 Tb\n0.101076 0.755513 0.654438 Tb\n0.101076 0.446638 0.345562 Tb\n0.755513 0.101076 0.654438 Tb\n0.446638 0.101076 0.345562 Tb\n0.331497 0.331497 0.662995 Tb\n0.668503 0.668503 0.337005 Tb\n0.331497 0.668503 0.000000 Tb\n0.668503 0.331497 0.000000 Tb\n0.833723 0.833723 0.000000 Tb\n0.166277 0.166277 0.000000 Tb\n0.034359 0.034359 0.411370 In\n0.622989 0.622989 0.588630 In\n0.034359 0.622989 0.000000 In\n0.622989 0.034359 0.000000 In\n0.965641 0.965641 0.588630 In\n0.377011 0.377011 0.411370 In\n0.965641 0.377011 0.000000 In\n0.377011 0.965641 0.000000 In\n0.129321 0.129321 0.258642 In\n0.870679 0.870679 0.741358 In\n0.129321 0.870679 0.000000 In\n0.870679 0.129321 0.000000 In\n0.153328 0.500000 0.653328 Ge\n0.846672 0.500000 0.346672 Ge\n0.500000 0.846672 0.346672 Ge\n0.500000 0.153328 0.653328 Ge\n0.617033 0.617033 0.000000 Ge\n0.382967 0.382967 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.250000 0.750000 0.500000 Ge\n",
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{
"id": "mp-971819",
"created_at": "2022-09-04T14:39:44.938671Z",
"structure_string": "Y1 Lu1 In2\n1.0\n0.000000 3.740831 3.740831\n3.740831 0.000000 3.740831\n3.740831 3.740831 0.000000\nY Lu In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
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{
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"created_at": "2022-09-04T14:41:54.644870Z",
"structure_string": "Sn8 Sb8 S20\n1.0\n3.968876 0.000000 0.000000\n0.000000 11.524238 0.000000\n0.000000 0.000000 20.601564\nSn Sb S\n8 8 20\ndirect\n0.250000 0.163221 0.200406 Sn\n0.750000 0.836779 0.799594 Sn\n0.750000 0.663221 0.299594 Sn\n0.250000 0.336779 0.700406 Sn\n0.250000 0.496710 0.088734 Sn\n0.750000 0.503290 0.911266 Sn\n0.750000 0.996710 0.411266 Sn\n0.250000 0.003290 0.588734 Sn\n0.250000 0.375639 0.368248 Sb\n0.750000 0.624361 0.631752 Sb\n0.750000 0.875639 0.131752 Sb\n0.250000 0.124361 0.868248 Sb\n0.250000 0.709145 0.470026 Sb\n0.750000 0.290855 0.529974 Sb\n0.750000 0.209145 0.029974 Sb\n0.250000 0.790855 0.970026 Sb\n0.250000 0.424907 0.577915 S\n0.750000 0.575093 0.422085 S\n0.750000 0.924907 0.922085 S\n0.250000 0.075093 0.077915 S\n0.250000 0.369107 0.980467 S\n0.750000 0.630893 0.019533 S\n0.750000 0.869107 0.519533 S\n0.250000 0.130893 0.480467 S\n0.250000 0.746748 0.671720 S\n0.750000 0.253252 0.328280 S\n0.750000 0.246748 0.828280 S\n0.250000 0.753252 0.171720 S\n0.250000 0.824461 0.370599 S\n0.750000 0.175539 0.629401 S\n0.750000 0.324461 0.129401 S\n0.250000 0.675539 0.870599 S\n0.250000 0.503349 0.272876 S\n0.750000 0.496651 0.727124 S\n0.750000 0.003349 0.227124 S\n0.250000 0.996651 0.772876 S\n",
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{
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"structure_string": "Rb1 Mg6 Zr1\n1.0\n3.421908 -5.828101 0.000000\n3.421908 5.828101 0.000000\n0.000000 0.000000 5.250080\nRb Mg Zr\n1 6 1\ndirect\n0.585783 0.414217 0.500000 Rb\n0.938769 0.598504 0.000000 Mg\n0.401496 0.061231 0.000000 Mg\n0.400944 0.599056 0.000000 Mg\n0.605305 0.923522 0.500000 Mg\n0.076478 0.394695 0.500000 Mg\n0.075284 0.924716 0.500000 Mg\n0.915940 0.084060 0.000000 Zr\n",
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{
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{
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{
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"created_at": "2022-09-04T14:42:25.348682Z",
"structure_string": "Mn2 Se2\n1.0\n2.102293 -3.641278 0.000000\n2.102293 3.641278 0.000000\n0.000000 0.000000 6.839229\nMn Se\n2 2\ndirect\n0.666667 0.333333 0.499884 Mn\n0.333333 0.666667 0.999884 Mn\n0.666667 0.333333 0.876116 Se\n0.333333 0.666667 0.376116 Se\n",
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"created_at": "2022-09-04T14:47:25.591750Z",
"structure_string": "Tl8 Sb24 As16 S64\n1.0\n8.328946 0.000000 0.000000\n0.000000 8.935843 0.000000\n0.000000 0.000000 39.393633\nTl Sb As S\n8 24 16 64\ndirect\n0.442037 0.997614 0.468799 Tl\n0.942037 0.497614 0.031201 Tl\n0.363054 0.254138 0.281179 Tl\n0.363054 0.245862 0.781179 Tl\n0.863054 0.745862 0.718821 Tl\n0.942037 0.002386 0.531201 Tl\n0.442037 0.502386 0.968799 Tl\n0.863054 0.754138 0.218821 Tl\n0.944434 0.203034 0.429505 Sb\n0.466391 0.552052 0.488444 Sb\n0.872014 0.765695 0.937283 Sb\n0.137320 0.194327 0.139683 Sb\n0.938754 0.517699 0.822807 Sb\n0.137320 0.305673 0.639683 Sb\n0.966391 0.447948 0.511556 Sb\n0.944434 0.296966 0.929505 Sb\n0.637320 0.805673 0.860317 Sb\n0.444434 0.703034 0.070495 Sb\n0.337074 0.695375 0.772351 Sb\n0.466391 0.947948 0.988444 Sb\n0.337074 0.804625 0.272351 Sb\n0.837074 0.195375 0.727649 Sb\n0.637320 0.694327 0.360317 Sb\n0.872014 0.734305 0.437283 Sb\n0.372014 0.265695 0.562717 Sb\n0.837074 0.304625 0.227649 Sb\n0.444434 0.796966 0.570495 Sb\n0.372014 0.234305 0.062717 Sb\n0.438754 0.482301 0.177193 Sb\n0.966391 0.052052 0.011556 Sb\n0.938754 0.982301 0.322807 Sb\n0.438754 0.017699 0.677193 Sb\n0.099129 0.769025 0.128176 As\n0.771714 0.458847 0.125732 As\n0.783053 0.486426 0.609358 As\n0.283053 0.986426 0.890642 As\n0.939041 0.031419 0.807878 As\n0.939041 0.468581 0.307878 As\n0.599129 0.269025 0.371824 As\n0.599129 0.230975 0.871824 As\n0.099129 0.730975 0.628176 As\n0.783053 0.013574 0.109358 As\n0.771714 0.041153 0.625732 As\n0.271714 0.958847 0.374268 As\n0.439041 0.531419 0.692122 As\n0.283053 0.513574 0.390642 As\n0.271714 0.541153 0.874268 As\n0.439041 0.968581 0.192122 As\n0.546485 0.976130 0.247713 S\n0.074634 0.545463 0.454892 S\n0.096615 0.971516 0.268298 S\n0.096615 0.528484 0.768298 S\n0.715334 0.775168 0.992468 S\n0.546485 0.523870 0.747713 S\n0.964030 0.433510 0.168674 S\n0.046485 0.023870 0.752287 S\n0.784881 0.236004 0.982519 S\n0.427763 0.698252 0.415713 S\n0.587808 0.284078 0.142640 S\n0.127260 0.339899 0.852220 S\n0.284881 0.736004 0.517481 S\n0.427763 0.801748 0.915713 S\n0.291781 0.559313 0.615967 S\n0.410508 0.194805 0.914430 S\n0.425470 0.519932 0.339355 S\n0.221358 0.567477 0.098762 S\n0.791781 0.440687 0.384033 S\n0.587808 0.215922 0.642640 S\n0.772941 0.828941 0.799769 S\n0.464030 0.566490 0.831326 S\n0.074634 0.954537 0.954892 S\n0.272941 0.328941 0.700231 S\n0.791781 0.059313 0.884033 S\n0.046026 0.549714 0.953414 S\n0.280292 0.768065 0.204574 S\n0.721358 0.432523 0.901238 S\n0.925470 0.019932 0.160645 S\n0.715334 0.724832 0.492468 S\n0.772941 0.671059 0.299769 S\n0.546026 0.049714 0.546586 S\n0.410508 0.305195 0.414430 S\n0.425470 0.980068 0.839355 S\n0.464030 0.933510 0.331326 S\n0.272941 0.171059 0.200231 S\n0.046026 0.950286 0.453414 S\n0.927763 0.301748 0.584287 S\n0.284881 0.763996 0.017481 S\n0.596615 0.471516 0.231702 S\n0.574634 0.045463 0.045108 S\n0.784881 0.263996 0.482519 S\n0.546026 0.450286 0.046586 S\n0.046485 0.476130 0.252287 S\n0.280292 0.731935 0.704574 S\n0.721358 0.067477 0.401238 S\n0.627260 0.660101 0.147780 S\n0.596615 0.028484 0.731702 S\n0.127260 0.160101 0.352220 S\n0.627260 0.839899 0.647780 S\n0.910508 0.805195 0.085570 S\n0.574634 0.454537 0.545108 S\n0.215334 0.275168 0.507532 S\n0.780292 0.231935 0.795426 S\n0.087808 0.715922 0.857360 S\n0.910508 0.694805 0.585570 S\n0.291781 0.940687 0.115967 S\n0.087808 0.784078 0.357360 S\n0.927763 0.198252 0.084287 S\n0.221358 0.932523 0.598762 S\n0.780292 0.268065 0.295426 S\n0.925470 0.480068 0.660645 S\n0.964030 0.066490 0.668674 S\n0.215334 0.224832 0.007532 S\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Tl",
"Sb",
"As",
"S"
],
"chemical_system": "As-S-Sb-Tl",
"density": 4.4223089823222175,
"density_atomic": 0.03820026818835775,
"volume": 2931.9165888509156,
"volume_molar": 15.76465570949934,
"formula_full": "Tl8 Sb24 As16 S64",
"formula_reduced": "TlSb3(AsS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -514.6483579,
"energy_per_atom": -4.595074624107142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.45635790000006,
"band_gap": 1.5340000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0457917,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.392000Z",
"spacegroup": 33
},
{
"id": "mp-1209746",
"created_at": "2022-09-04T14:48:13.180273Z",
"structure_string": "Pr12 Se12 N4\n1.0\n4.187094 0.000000 0.000000\n0.000000 12.881121 0.000000\n0.000000 0.000000 13.590269\nPr Se N\n12 12 4\ndirect\n0.250000 0.716435 0.865767 Pr\n0.750000 0.283565 0.134233 Pr\n0.750000 0.783565 0.365767 Pr\n0.250000 0.216435 0.634233 Pr\n0.250000 0.580534 0.630602 Pr\n0.750000 0.419466 0.369398 Pr\n0.750000 0.919466 0.130602 Pr\n0.250000 0.080534 0.869398 Pr\n0.250000 0.533977 0.153955 Pr\n0.750000 0.466023 0.846045 Pr\n0.750000 0.966023 0.653955 Pr\n0.250000 0.033977 0.346045 Pr\n0.250000 0.767305 0.195435 Se\n0.750000 0.232695 0.804565 Se\n0.750000 0.732695 0.695435 Se\n0.250000 0.267305 0.304565 Se\n0.250000 0.084109 0.108117 Se\n0.750000 0.915891 0.891883 Se\n0.750000 0.415891 0.608117 Se\n0.250000 0.584109 0.391883 Se\n0.250000 0.863827 0.500430 Se\n0.750000 0.136173 0.499570 Se\n0.750000 0.636173 0.000430 Se\n0.250000 0.363827 0.999570 Se\n0.250000 0.549255 0.796867 N\n0.750000 0.450745 0.203133 N\n0.750000 0.950745 0.296867 N\n0.250000 0.049255 0.703133 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Se",
"N"
],
"chemical_system": "N-Pr-Se",
"density": 6.104118628302972,
"density_atomic": 0.03820002151937317,
"volume": 732.9838802787003,
"volume_molar": 15.76475750660472,
"formula_full": "Pr12 Se12 N4",
"formula_reduced": "Pr3Se3N",
"formula_anonymous": "AB3C3",
"energy": -189.65666634,
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"updated_at": "2021-11-28T01:38:35.832000Z",
"spacegroup": 62
}
]
}