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{
"id": "mp-556458",
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"structure_string": "Ba3 Ca3 C6 O18\n1.0\n4.394181 -7.610944 0.000000\n4.394181 7.610944 0.000000\n0.000000 0.000000 6.243290\nBa Ca C O\n3 3 6 18\ndirect\n0.000000 0.686842 0.000000 Ba\n0.686842 0.000000 0.000000 Ba\n0.313158 0.313158 0.000000 Ba\n0.359868 0.000000 0.500000 Ca\n0.640132 0.640132 0.500000 Ca\n0.000000 0.359868 0.500000 Ca\n0.666667 0.333333 0.645527 C\n0.000000 0.000000 0.264962 C\n0.000000 0.000000 0.735038 C\n0.666667 0.333333 0.183816 C\n0.333333 0.666667 0.816184 C\n0.333333 0.666667 0.354473 C\n0.002245 0.148901 0.741589 O\n0.997755 0.146657 0.258411 O\n0.820282 0.344912 0.180888 O\n0.190187 0.675995 0.358286 O\n0.851099 0.853343 0.741589 O\n0.148901 0.002245 0.258411 O\n0.809813 0.485808 0.641714 O\n0.475371 0.655088 0.819112 O\n0.853343 0.851099 0.258411 O\n0.655088 0.475371 0.180888 O\n0.324005 0.514192 0.358286 O\n0.675995 0.190187 0.641714 O\n0.344912 0.820282 0.819112 O\n0.179718 0.524629 0.819112 O\n0.146657 0.997755 0.741589 O\n0.514192 0.324005 0.641714 O\n0.524629 0.179718 0.180888 O\n0.485808 0.809813 0.358286 O\n",
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{
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"structure_string": "Li2 Sb2 P2 O10\n1.0\n4.192415 3.625897 0.000000\n-4.192415 3.625897 0.000000\n0.000000 3.191162 6.779934\nLi Sb P O\n2 2 2 10\ndirect\n0.791813 0.412595 0.644202 Li\n0.412595 0.791813 0.144202 Li\n0.013850 0.009436 0.489748 Sb\n0.009436 0.013850 0.989748 Sb\n0.652560 0.340342 0.252457 P\n0.340342 0.652560 0.752457 P\n0.913588 0.099703 0.740525 O\n0.847177 0.330387 0.370011 O\n0.618795 0.702861 0.606818 O\n0.673450 0.138320 0.142214 O\n0.702861 0.618795 0.106818 O\n0.274700 0.373737 0.902697 O\n0.330387 0.847177 0.870011 O\n0.373737 0.274700 0.402697 O\n0.138320 0.673450 0.642214 O\n0.099703 0.913588 0.240525 O\n",
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"formula_full": "Li2 Sb2 P2 O10",
"formula_reduced": "LiSbPO5",
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{
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"created_at": "2022-09-04T14:47:36.310492Z",
"structure_string": "La2 Pr2 Mn4 O12\n1.0\n5.546937 0.000000 0.000000\n0.000000 5.695071 0.000000\n0.000000 0.000000 7.935629\nLa Pr Mn O\n2 2 4 12\ndirect\n0.240755 0.455687 0.500000 La\n0.759245 0.955687 0.500000 La\n0.262510 0.551951 0.000000 Pr\n0.737490 0.051951 0.000000 Pr\n0.750969 0.500168 0.751203 Mn\n0.249031 0.000168 0.248797 Mn\n0.750969 0.500168 0.248797 Mn\n0.249031 0.000168 0.751203 Mn\n0.165421 0.978928 0.000000 O\n0.834579 0.478928 0.000000 O\n0.329142 0.019158 0.500000 O\n0.670858 0.519158 0.500000 O\n0.536429 0.793974 0.796124 O\n0.463571 0.293974 0.203876 O\n0.960244 0.202996 0.291972 O\n0.039756 0.702996 0.708028 O\n0.960244 0.202996 0.708028 O\n0.039756 0.702996 0.291972 O\n0.536429 0.793974 0.203876 O\n0.463571 0.293974 0.796124 O\n",
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"formula_full": "La2 Pr2 Mn4 O12",
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{
"id": "mp-1207960",
"created_at": "2022-09-04T14:47:36.538873Z",
"structure_string": "Tm4 Mg2 Ti2 O12\n1.0\n5.583759 0.000000 0.000000\n0.000000 5.260027 0.000000\n0.000000 5.164776 7.659610\nTm Mg Ti O\n4 2 2 12\ndirect\n0.067785 0.724193 0.755462 Tm\n0.932215 0.275807 0.244538 Tm\n0.567785 0.275807 0.744538 Tm\n0.432215 0.724193 0.255462 Tm\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.448488 0.880873 0.742291 O\n0.551512 0.119127 0.257709 O\n0.948488 0.119127 0.757709 O\n0.051512 0.880873 0.242291 O\n0.796625 0.746214 0.569037 O\n0.203375 0.253786 0.430963 O\n0.296625 0.253786 0.930963 O\n0.703375 0.746214 0.069037 O\n0.313574 0.640381 0.556420 O\n0.686426 0.359619 0.443580 O\n0.813574 0.359619 0.943580 O\n0.186426 0.640381 0.056420 O\n",
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"formula_full": "Tm4 Mg2 Ti2 O12",
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{
"id": "mp-1214328",
"created_at": "2022-09-04T14:47:36.586382Z",
"structure_string": "Co3 Pt1 F6\n1.0\n-2.988842 -4.584408 -0.216333\n-3.967297 5.268800 -0.145679\n-0.711758 0.021928 -12.125623\nCo Pt F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Pt\n0.958562 0.262104 0.917256 F\n0.041438 0.737896 0.082744 F\n0.931660 0.963128 0.643351 F\n0.068340 0.036872 0.356649 F\n0.667258 0.790858 0.948741 F\n0.332742 0.209142 0.051259 F\n",
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"structure_string": "Li1 Ho1 O3\n1.0\n3.663060 0.000000 0.000000\n0.000000 3.663060 0.000000\n0.000000 0.000000 3.663060\nLi Ho O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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{
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{
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{
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{
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"id": "mp-1364489",
"created_at": "2022-09-04T14:47:36.130050Z",
"structure_string": "Yb3 Bi14 Te24\n1.0\n8.295009 0.000000 0.000000\n-2.686208 7.893640 0.000000\n-2.666154 -4.014380 20.954895\nYb Bi Te\n3 14 24\ndirect\n0.171964 0.794670 0.044700 Yb\n0.971511 0.339069 0.201534 Yb\n0.773768 0.526725 0.923855 Yb\n0.482644 0.173535 0.388892 Bi\n0.511733 0.401510 0.118703 Bi\n0.847094 0.474347 0.713232 Bi\n0.860837 0.691275 0.434925 Bi\n0.536637 0.677360 0.280286 Bi\n0.175221 0.923653 0.254029 Bi\n0.732117 0.991233 0.086510 Bi\n0.629627 0.979021 0.886782 Bi\n0.171533 0.015381 0.774296 Bi\n0.887747 0.979986 0.633879 Bi\n0.525729 0.236083 0.575203 Bi\n0.989803 0.251088 0.431696 Bi\n0.192111 0.320621 0.949617 Bi\n0.346574 0.573959 0.751746 Bi\n0.791140 0.665521 0.163735 Te\n0.307797 0.667732 0.167370 Te\n0.102429 0.979865 0.501520 Te\n0.898019 0.411289 0.051190 Te\n0.262645 0.285010 0.293494 Te\n0.629612 0.998137 0.494306 Te\n0.830245 0.955681 0.324824 Te\n0.112050 0.103217 0.120505 Te\n0.459807 0.323925 0.836284 Te\n0.582042 0.088456 0.212733 Te\n0.628041 0.628149 0.632210 Te\n0.956151 0.327244 0.840956 Te\n0.176667 0.315345 0.667057 Te\n0.447416 0.455099 0.459479 Te\n0.251611 0.759157 0.376707 Te\n0.825411 0.455018 0.329669 Te\n0.912851 0.427624 0.543870 Te\n0.935930 0.938481 0.960979 Te\n0.466684 0.618573 0.997623 Te\n0.794564 0.775408 0.792384 Te\n0.600292 0.102645 0.708180 Te\n0.181345 0.821178 0.664135 Te\n0.251380 0.749608 0.873609 Te\n0.497552 0.131454 0.995633 Te\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Yb",
"Bi",
"Te"
],
"chemical_system": "Bi-Te-Yb",
"density": 7.875291344184356,
"density_atomic": 0.02988162355052601,
"volume": 1372.0807348594776,
"volume_molar": 20.153325169287836,
"formula_full": "Yb3 Bi14 Te24",
"formula_reduced": "Yb3(Bi7Te12)2",
"formula_anonymous": "A3B14C24",
"energy": -145.19909429,
"energy_per_atom": -3.5414413241463416,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.07109429,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.417000Z",
"spacegroup": 1
}
]
}