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"results": [
{
"id": "mp-1666320",
"created_at": "2022-09-04T14:43:08.683906Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-2.300774 5.449037 0.813439\n-0.133905 0.144260 7.630193\n8.027419 5.792396 2.356262\nLi Mn Co O\n14 8 2 24\ndirect\n0.166674 0.333343 0.000002 Li\n0.666653 0.333324 0.500002 Li\n0.808495 0.187552 0.258725 Li\n0.307958 0.180692 0.756702 Li\n0.025331 0.486006 0.243314 Li\n0.524809 0.479109 0.741274 Li\n0.512072 0.489600 0.256678 Li\n0.000090 0.491222 0.756260 Li\n0.333222 0.175444 0.243730 Li\n0.821263 0.177051 0.743323 Li\n0.161403 0.836457 0.250790 Li\n0.662523 0.834424 0.752237 Li\n0.670797 0.832250 0.247772 Li\n0.171928 0.830210 0.749212 Li\n0.498805 0.006049 0.500662 Mn\n0.834507 0.660610 0.499339 Mn\n0.495453 0.006636 0.995169 Mn\n0.837901 0.660048 0.004840 Mn\n0.993324 0.005338 0.003006 Mn\n0.340034 0.661332 0.997008 Mn\n0.998696 0.004858 0.498242 Mn\n0.334623 0.661795 0.501747 Mn\n0.666682 0.333344 0.999996 Co\n0.166656 0.333326 0.499996 Co\n0.194990 0.065609 0.106643 O\n0.699352 0.063777 0.607584 O\n0.633976 0.602875 0.392409 O\n0.138367 0.601065 0.893361 O\n0.835637 0.432826 0.123771 O\n0.320193 0.426227 0.615696 O\n0.013122 0.240425 0.384297 O\n0.497719 0.233853 0.876229 O\n0.519363 0.753098 0.105658 O\n0.019604 0.753350 0.606004 O\n0.313723 0.913301 0.393988 O\n0.814002 0.913586 0.894338 O\n0.643004 0.090408 0.115015 O\n0.147340 0.093236 0.617058 O\n0.185977 0.573418 0.382934 O\n0.690362 0.576275 0.884987 O\n0.368726 0.421384 0.105534 O\n0.840646 0.429595 0.614029 O\n0.492668 0.237057 0.385969 O\n0.964650 0.245287 0.894461 O\n0.985675 0.756307 0.118921 O\n0.480037 0.755494 0.617790 O\n0.853282 0.911160 0.382205 O\n0.347683 0.910370 0.881093 O\n",
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"volume": 434.8094430405807,
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"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
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"updated_at": "2021-11-28T01:36:00.265000Z",
"spacegroup": 2
},
{
"id": "mp-1195855",
"created_at": "2022-09-04T14:40:22.043027Z",
"structure_string": "Y8 Re12 Si20\n1.0\n10.986211 0.000000 0.000000\n0.000000 10.986211 0.000000\n0.000000 0.000000 5.569181\nY Re Si\n8 12 20\ndirect\n0.576805 0.737532 0.500000 Y\n0.423195 0.262468 0.500000 Y\n0.076805 0.762468 0.000000 Y\n0.923195 0.237532 0.000000 Y\n0.262468 0.576805 0.500000 Y\n0.737532 0.423195 0.500000 Y\n0.237532 0.076805 0.000000 Y\n0.762468 0.923195 0.000000 Y\n0.875297 0.852892 0.500000 Re\n0.124703 0.147108 0.500000 Re\n0.375297 0.647108 0.000000 Re\n0.624703 0.352892 0.000000 Re\n0.147108 0.875297 0.500000 Re\n0.852892 0.124703 0.500000 Re\n0.352892 0.375297 0.000000 Re\n0.647108 0.624703 0.000000 Re\n0.500000 0.000000 0.250000 Re\n0.000000 0.500000 0.750000 Re\n0.000000 0.500000 0.250000 Re\n0.500000 0.000000 0.750000 Re\n0.673116 0.173116 0.250000 Si\n0.326884 0.826884 0.250000 Si\n0.173116 0.326884 0.750000 Si\n0.826884 0.673116 0.750000 Si\n0.826884 0.673116 0.250000 Si\n0.173116 0.326884 0.250000 Si\n0.673116 0.173116 0.750000 Si\n0.326884 0.826884 0.750000 Si\n0.500000 0.500000 0.252643 Si\n0.000000 0.000000 0.752643 Si\n0.500000 0.500000 0.747357 Si\n0.000000 0.000000 0.247357 Si\n0.684960 0.973302 0.500000 Si\n0.315040 0.026698 0.500000 Si\n0.184960 0.526698 0.000000 Si\n0.815040 0.473302 0.000000 Si\n0.026698 0.684960 0.500000 Si\n0.973302 0.315040 0.500000 Si\n0.473302 0.184960 0.000000 Si\n0.526698 0.815040 0.000000 Si\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Re-Si-Y",
"density": 8.664674303441146,
"density_atomic": 0.05950764821223472,
"volume": 672.1825042949023,
"volume_molar": 10.119944143183014,
"formula_full": "Y8 Re12 Si20",
"formula_reduced": "Y2Re3Si5",
"formula_anonymous": "A2B3C5",
"energy": -331.9031073399999,
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"updated_at": "2021-11-28T01:34:52.577000Z",
"spacegroup": 128
},
{
"id": "mp-1201375",
"created_at": "2022-09-04T14:40:53.615726Z",
"structure_string": "Zr4 H24 O12 F16\n1.0\n-6.769483 0.000000 1.219091\n-0.010707 0.000000 -7.749222\n0.000000 -10.763821 0.000000\nZr H O F\n4 24 12 16\ndirect\n0.743241 0.460929 0.545369 Zr\n0.256759 0.039071 0.045369 Zr\n0.256759 0.539071 0.454631 Zr\n0.743241 0.960929 0.954631 Zr\n0.597397 0.382406 0.122858 H\n0.402603 0.117594 0.622858 H\n0.402603 0.617594 0.877142 H\n0.597397 0.882406 0.377142 H\n0.813618 0.382556 0.082486 H\n0.186382 0.117444 0.582486 H\n0.186382 0.617444 0.917514 H\n0.813618 0.882556 0.417514 H\n0.763282 0.342219 0.293419 H\n0.236718 0.157781 0.793419 H\n0.236718 0.657781 0.706581 H\n0.763282 0.842219 0.206581 H\n0.753555 0.162432 0.374852 H\n0.246445 0.337568 0.874852 H\n0.246445 0.837568 0.625148 H\n0.753555 0.662432 0.125148 H\n0.735579 0.569592 0.800057 H\n0.264421 0.930408 0.300057 H\n0.264421 0.430408 0.199943 H\n0.735579 0.069592 0.699943 H\n0.763470 0.368069 0.804356 H\n0.236530 0.131931 0.304356 H\n0.236530 0.631931 0.195644 H\n0.763470 0.868069 0.695644 H\n0.735448 0.437804 0.141709 O\n0.264552 0.062196 0.641709 O\n0.264552 0.562196 0.858291 O\n0.735448 0.937804 0.358291 O\n0.756105 0.291990 0.378567 O\n0.243895 0.208010 0.878567 O\n0.243895 0.708010 0.621433 O\n0.756105 0.791990 0.121433 O\n0.776739 0.474023 0.750190 O\n0.223261 0.025977 0.250190 O\n0.223261 0.525977 0.249810 O\n0.776739 0.974023 0.749810 O\n0.030100 0.393291 0.578118 F\n0.969900 0.106709 0.078118 F\n0.969900 0.606709 0.421882 F\n0.030100 0.893291 0.921882 F\n0.434152 0.443245 0.598080 F\n0.565848 0.056755 0.098080 F\n0.565848 0.556755 0.401920 F\n0.434152 0.943245 0.901920 F\n0.762989 0.718519 0.595548 F\n0.237011 0.781481 0.095548 F\n0.237011 0.281481 0.404452 F\n0.762989 0.218519 0.904452 F\n0.657280 0.202225 0.605923 F\n0.342720 0.297775 0.105923 F\n0.342720 0.797775 0.394077 F\n0.657280 0.702225 0.894077 F\n",
"nsites": 56,
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"elements": [
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],
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"density_atomic": 0.09915164101356334,
"volume": 564.7914590978836,
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"formula_full": "Zr4 H24 O12 F16",
"formula_reduced": "ZrH6O3F4",
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"energy": -331.90314191000004,
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"updated_at": "2021-11-28T01:34:57.015000Z",
"spacegroup": 14
},
{
"id": "mp-558680",
"created_at": "2022-09-04T14:44:21.103087Z",
"structure_string": "Ba4 Zn2 B12 O24\n1.0\n7.233023 0.000000 0.000000\n-3.606790 6.316836 0.000000\n-0.941464 -2.025688 12.088449\nBa Zn B O\n4 2 12 24\ndirect\n0.344920 0.680924 0.049667 Ba\n0.263522 0.583051 0.714144 Ba\n0.655080 0.319076 0.950333 Ba\n0.736478 0.416949 0.285856 Ba\n0.888643 0.859681 0.583683 Zn\n0.111357 0.140319 0.416317 Zn\n0.747215 0.427182 0.623248 B\n0.249675 0.079790 0.123861 B\n0.378657 0.951969 0.367863 B\n0.364854 0.174179 0.618005 B\n0.621343 0.048031 0.632137 B\n0.252785 0.572818 0.376752 B\n0.996875 0.216687 0.130090 B\n0.137170 0.171021 0.870750 B\n0.862830 0.828979 0.129250 B\n0.750325 0.920210 0.876139 B\n0.003125 0.783313 0.869910 B\n0.635146 0.825821 0.381995 B\n0.162053 0.137467 0.592309 O\n0.410381 0.012953 0.633253 O\n0.212643 0.741523 0.366672 O\n0.463925 0.615106 0.373650 O\n0.445511 0.109468 0.117567 O\n0.787357 0.258477 0.633328 O\n0.037850 0.620514 0.874677 O\n0.831570 0.006917 0.136428 O\n0.589619 0.987047 0.366747 O\n0.554489 0.890532 0.882433 O\n0.837947 0.862533 0.407691 O\n0.168430 0.993083 0.863572 O\n0.696282 0.631842 0.126568 O\n0.910965 0.616029 0.609379 O\n0.206171 0.248911 0.127666 O\n0.074133 0.871353 0.123958 O\n0.303718 0.368158 0.873432 O\n0.354090 0.122677 0.372412 O\n0.925867 0.128647 0.876042 O\n0.089035 0.383971 0.390621 O\n0.962150 0.379486 0.125323 O\n0.536075 0.384894 0.626350 O\n0.793829 0.751089 0.872334 O\n0.645910 0.877323 0.627588 O\n",
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"formula_full": "Ba4 Zn2 B12 O24",
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{
"id": "mp-19485",
"created_at": "2022-09-04T14:42:11.971572Z",
"structure_string": "Ba5 Gd8 Mn4 O21\n1.0\n-7.079930 7.079930 2.925188\n7.079930 -7.079930 2.925188\n7.079930 7.079930 -2.925188\nBa Gd Mn O\n5 8 4 21\ndirect\n0.862038 0.467249 0.329287 Ba\n0.137962 0.532751 0.670713 Ba\n0.467249 0.137962 0.605211 Ba\n0.532751 0.862038 0.394789 Ba\n0.000000 0.000000 0.000000 Ba\n0.751945 0.169403 0.921348 Gd\n0.169403 0.248055 0.417458 Gd\n0.830597 0.751945 0.582542 Gd\n0.248055 0.830597 0.078652 Gd\n0.589555 0.358353 0.947907 Gd\n0.358353 0.410445 0.768798 Gd\n0.641647 0.589555 0.231202 Gd\n0.410445 0.641647 0.052093 Gd\n0.040227 0.750482 0.790709 Mn\n0.249518 0.040227 0.289745 Mn\n0.959773 0.249518 0.209291 Mn\n0.750482 0.959773 0.710255 Mn\n0.899527 0.493115 0.891119 O\n0.493115 0.601996 0.593587 O\n0.008408 0.899527 0.406413 O\n0.601996 0.008408 0.108881 O\n0.100473 0.506885 0.108881 O\n0.506885 0.398004 0.406413 O\n0.991592 0.100473 0.593587 O\n0.398004 0.991592 0.891119 O\n0.071775 0.297536 0.869700 O\n0.297536 0.427837 0.225761 O\n0.202075 0.071775 0.774239 O\n0.427837 0.202075 0.130300 O\n0.928225 0.702464 0.130300 O\n0.702464 0.572163 0.774239 O\n0.797925 0.928225 0.225761 O\n0.572163 0.797925 0.869700 O\n0.625291 0.035337 0.660628 O\n0.500000 0.500000 0.000000 O\n0.374709 0.964663 0.339372 O\n0.964663 0.625291 0.589953 O\n0.035337 0.374709 0.410047 O\n",
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{
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"created_at": "2022-09-04T14:48:06.290752Z",
"structure_string": "La21 Fe8 Sn7 C12\n1.0\n0.000000 8.233242 8.233242\n8.233242 0.000000 8.233242\n8.233242 8.233242 0.000000\nLa Fe Sn C\n21 8 7 12\ndirect\n0.094225 0.635258 0.635258 La\n0.364742 0.364742 0.364742 La\n0.635258 0.635258 0.635258 La\n0.000000 0.339825 0.660175 La\n0.000000 0.339825 0.000000 La\n0.339825 0.000000 0.000000 La\n0.660175 0.000000 0.339825 La\n0.364742 0.905775 0.364742 La\n0.635258 0.635258 0.094225 La\n0.660175 0.339825 0.000000 La\n0.339825 0.000000 0.660175 La\n0.339825 0.660175 0.000000 La\n0.000000 0.000000 0.660175 La\n0.635258 0.094225 0.635258 La\n0.000000 0.000000 0.339825 La\n0.660175 0.000000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.000000 0.660175 0.339825 La\n0.905775 0.364742 0.364742 La\n0.000000 0.660175 0.000000 La\n0.364742 0.364742 0.905775 La\n0.411516 0.196162 0.196161 Fe\n0.588485 0.803838 0.803838 Fe\n0.803839 0.803838 0.803838 Fe\n0.803838 0.588485 0.803838 Fe\n0.196162 0.196162 0.411515 Fe\n0.196162 0.411515 0.196161 Fe\n0.196162 0.196162 0.196161 Fe\n0.803838 0.803838 0.588484 Fe\n0.289337 0.710663 0.289337 Sn\n0.289337 0.710663 0.710663 Sn\n0.710663 0.289337 0.710663 Sn\n0.710663 0.289337 0.289337 Sn\n0.000000 0.000000 0.000000 Sn\n0.289337 0.289337 0.710663 Sn\n0.710663 0.710663 0.289337 Sn\n0.889896 0.610104 0.610104 C\n0.389896 0.110104 0.110104 C\n0.610104 0.889896 0.610104 C\n0.110104 0.110104 0.389896 C\n0.889896 0.889896 0.610104 C\n0.389896 0.110104 0.389896 C\n0.110104 0.389896 0.110104 C\n0.610104 0.610104 0.889896 C\n0.889896 0.610104 0.889896 C\n0.610104 0.889896 0.889896 C\n0.389896 0.389896 0.110104 C\n0.110104 0.389896 0.389896 C\n",
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"formula_full": "La21 Fe8 Sn7 C12",
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{
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"total_magnetization": 5.31e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:43.919000Z",
"spacegroup": 14
}
]
}