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{
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{
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{
"id": "mp-1221638",
"created_at": "2022-09-04T14:45:17.594911Z",
"structure_string": "Mn1 Cr3 Te4\n1.0\n4.145371 0.000000 0.000000\n0.000000 6.172835 0.000000\n0.000000 0.000580 7.178466\nMn Cr Te\n1 3 4\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.754663 0.168137 Te\n0.000000 0.751193 0.665167 Te\n0.000000 0.248807 0.334833 Te\n0.500000 0.245337 0.831863 Te\n",
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{
"id": "mp-1193927",
"created_at": "2022-09-04T14:45:17.644528Z",
"structure_string": "Rb8 Mo4 S12 O4\n1.0\n7.320360 0.000000 0.000000\n0.000000 9.610020 0.000000\n0.000000 0.000000 11.913106\nRb Mo S O\n8 4 12 4\ndirect\n0.250000 0.454228 0.191562 Rb\n0.250000 0.954228 0.308438 Rb\n0.750000 0.545772 0.808438 Rb\n0.750000 0.045772 0.691562 Rb\n0.250000 0.164223 0.875901 Rb\n0.250000 0.664223 0.624099 Rb\n0.750000 0.835777 0.124099 Rb\n0.750000 0.335777 0.375901 Rb\n0.250000 0.241394 0.548788 Mo\n0.250000 0.741394 0.951212 Mo\n0.750000 0.758606 0.451212 Mo\n0.750000 0.258606 0.048788 Mo\n0.250000 0.018163 0.598139 S\n0.250000 0.518163 0.901861 S\n0.750000 0.981837 0.401861 S\n0.750000 0.481837 0.098139 S\n0.495669 0.343588 0.621689 S\n0.004331 0.843588 0.878311 S\n0.995669 0.656412 0.378311 S\n0.504331 0.156412 0.121689 S\n0.504331 0.656412 0.378311 S\n0.995669 0.156412 0.121689 S\n0.004331 0.343588 0.621689 S\n0.495669 0.843588 0.878311 S\n0.250000 0.257495 0.401139 O\n0.250000 0.757495 0.098861 O\n0.750000 0.742505 0.598861 O\n0.750000 0.242505 0.901139 O\n",
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"spacegroup": 62
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{
"id": "mp-1028020",
"created_at": "2022-09-04T14:45:17.562499Z",
"structure_string": "Mg14 Zn1 W1\n1.0\n6.244320 0.006386 0.000000\n-3.116629 5.398160 0.000000\n0.000000 0.000000 9.956775\nMg Zn W\n14 1 1\ndirect\n0.168237 0.334118 0.625000 Mg\n0.167356 0.833677 0.625000 Mg\n0.667581 0.335539 0.125000 Mg\n0.665319 0.333533 0.625000 Mg\n0.667581 0.832041 0.125000 Mg\n0.665319 0.831785 0.625000 Mg\n0.326172 0.158718 0.361217 Mg\n0.326172 0.158718 0.888783 Mg\n0.326172 0.667455 0.361217 Mg\n0.326172 0.667455 0.888783 Mg\n0.837851 0.168926 0.370797 Mg\n0.837851 0.168926 0.879203 Mg\n0.844436 0.672218 0.367068 Mg\n0.844436 0.672218 0.882932 Mg\n0.165440 0.332719 0.125000 Zn\n0.163908 0.831953 0.125000 W\n",
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{
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"structure_string": "Ta4 N5\n1.0\n-3.449246 3.449246 2.147232\n3.449246 -3.449246 2.147232\n3.449246 3.449246 -2.147232\nTa N\n4 5\ndirect\n0.216211 0.394907 0.611117 Ta\n0.605093 0.216211 0.821304 Ta\n0.394907 0.783789 0.178696 Ta\n0.783789 0.605093 0.388883 Ta\n0.500000 0.500000 0.000000 N\n0.091587 0.692816 0.784403 N\n0.307184 0.091587 0.398771 N\n0.692816 0.908413 0.601229 N\n0.908413 0.307184 0.215597 N\n",
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{
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"structure_string": "Sr1 Li2 Tl1\n1.0\n-6.350709 6.527558 8.953587\n6.350709 -6.527558 8.953587\n6.350709 6.527558 -8.953587\nSr Li Tl\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.277853 0.000000 0.277853 Li\n0.722147 0.000000 0.722147 Li\n0.500000 0.000000 0.500000 Tl\n",
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{
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"structure_string": "Li4 Eu8 C4 Br12 N8\n1.0\n0.000000 7.309135 7.309135\n7.309135 0.000000 7.309135\n7.309135 7.309135 0.000000\nLi Eu C Br N\n4 8 4 12 8\ndirect\n0.125000 0.625000 0.125000 Li\n0.625000 0.125000 0.125000 Li\n0.125000 0.125000 0.125000 Li\n0.125000 0.125000 0.625000 Li\n0.461006 0.846331 0.846331 Eu\n0.403669 0.403669 0.788994 Eu\n0.788994 0.403669 0.403669 Eu\n0.846331 0.846331 0.846331 Eu\n0.403669 0.403669 0.403669 Eu\n0.846331 0.461006 0.846331 Eu\n0.846331 0.846331 0.461006 Eu\n0.403669 0.788994 0.403669 Eu\n0.125000 0.625000 0.625000 C\n0.625000 0.125000 0.625000 C\n0.625000 0.625000 0.125000 C\n0.625000 0.625000 0.625000 C\n0.447473 0.052527 0.447473 Br\n0.052527 0.052527 0.447473 Br\n0.802527 0.197473 0.802527 Br\n0.197473 0.802527 0.802527 Br\n0.052527 0.447473 0.052527 Br\n0.197473 0.197473 0.802527 Br\n0.802527 0.802527 0.197473 Br\n0.447473 0.052527 0.052527 Br\n0.802527 0.197473 0.197473 Br\n0.052527 0.447473 0.447473 Br\n0.197473 0.802527 0.197473 Br\n0.447473 0.447473 0.052527 Br\n0.576210 0.576210 0.271370 N\n0.673790 0.673790 0.978630 N\n0.576210 0.576210 0.576210 N\n0.576210 0.271370 0.576210 N\n0.673790 0.978630 0.673790 N\n0.673790 0.673790 0.673790 N\n0.978630 0.673790 0.673790 N\n0.271370 0.576210 0.576210 N\n",
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{
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{
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"structure_string": "Ba12 Ge4 O4\n1.0\n7.610885 0.000000 0.000000\n0.000000 7.765632 0.000000\n0.000000 0.000000 10.891077\nBa Ge O\n12 4 4\ndirect\n0.578667 0.519589 0.250000 Ba\n0.078667 0.980411 0.750000 Ba\n0.921333 0.019589 0.250000 Ba\n0.421333 0.480411 0.750000 Ba\n0.290032 0.210523 0.458901 Ba\n0.790032 0.289477 0.541099 Ba\n0.209968 0.710523 0.041099 Ba\n0.709968 0.789477 0.958901 Ba\n0.709968 0.789477 0.541099 Ba\n0.209968 0.710523 0.458901 Ba\n0.790032 0.289477 0.958901 Ba\n0.290032 0.210523 0.041099 Ba\n0.986799 0.539781 0.750000 Ge\n0.486799 0.960219 0.250000 Ge\n0.513201 0.039781 0.750000 Ge\n0.013201 0.460219 0.250000 Ge\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n",
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{
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"volume": 4093.9551645217857,
"volume_molar": 7.33761138865451,
"formula_full": "C216 F120",
"formula_reduced": "C9F5",
"formula_anonymous": "A5B9",
"energy": -2475.8787697400003,
"energy_per_atom": -7.368686814702381,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -2420.43876974,
"band_gap": 1.4988,
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"total_magnetization": 0.0059739,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.969000Z",
"spacegroup": 4
}
]
}