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{
"id": "mp-759286",
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{
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"formula_full": "Ba4 Ca4 La4 Sb4 O24",
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},
{
"id": "mp-1228900",
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"structure_string": "Al3 Ge3 Mo3\n1.0\n2.424777 -4.199837 0.000000\n2.424777 4.199837 0.000000\n0.000000 0.000000 6.731531\nAl Ge Mo\n3 3 3\ndirect\n0.663586 0.831793 0.000000 Al\n0.168207 0.831793 0.666667 Al\n0.168207 0.336414 0.333333 Al\n0.004248 0.502124 0.000000 Ge\n0.497876 0.502124 0.666667 Ge\n0.497876 0.995752 0.333333 Ge\n0.335869 0.167935 0.000000 Mo\n0.832065 0.167935 0.666667 Mo\n0.832065 0.664131 0.333333 Mo\n",
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{
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"created_at": "2022-09-04T14:48:27.386588Z",
"structure_string": "Y2 B8 Rh8\n1.0\n5.347098 0.000000 0.000000\n0.000000 5.347098 0.000000\n0.000000 0.000000 7.470892\nY B Rh\n2 8 8\ndirect\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.168808 0.500000 0.649778 B\n0.500000 0.831192 0.350222 B\n0.831192 0.500000 0.649778 B\n0.500000 0.168808 0.350222 B\n0.000000 0.331192 0.149778 B\n0.000000 0.668808 0.149778 B\n0.331192 0.000000 0.850222 B\n0.668808 0.000000 0.850222 B\n0.748635 0.500000 0.355117 Rh\n0.500000 0.251365 0.644883 Rh\n0.000000 0.248635 0.855117 Rh\n0.000000 0.751365 0.855117 Rh\n0.248635 0.000000 0.144883 Rh\n0.751365 0.000000 0.144883 Rh\n0.500000 0.748635 0.644883 Rh\n0.251365 0.500000 0.355117 Rh\n",
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},
{
"id": "mp-782105",
"created_at": "2022-09-04T14:48:30.350846Z",
"structure_string": "Na12 Sb4 H120 S12 N40\n1.0\n6.160995 0.000000 0.000000\n0.000000 10.000472 0.000000\n0.000000 0.798667 34.039405\nNa Sb H S N\n12 4 120 12 40\ndirect\n0.498962 0.060445 0.412121 Na\n0.001038 0.060445 0.912121 Na\n0.550160 0.409728 0.322667 Na\n0.949840 0.409728 0.822667 Na\n0.479918 0.454638 0.446881 Na\n0.020082 0.454638 0.946881 Na\n0.979918 0.545362 0.053119 Na\n0.520082 0.545362 0.553119 Na\n0.050160 0.590272 0.177333 Na\n0.449840 0.590272 0.677333 Na\n0.998962 0.939555 0.087879 Na\n0.501038 0.939555 0.587879 Na\n0.965300 0.312587 0.398026 Sb\n0.534700 0.312587 0.898026 Sb\n0.465300 0.687413 0.101974 Sb\n0.034700 0.687413 0.601974 Sb\n0.738283 0.040514 0.012861 H\n0.125213 0.017737 0.357267 H\n0.789246 0.031817 0.239461 H\n0.761717 0.040514 0.512861 H\n0.835565 0.059546 0.161680 H\n0.374787 0.017737 0.857267 H\n0.327699 0.066898 0.103076 H\n0.710754 0.031817 0.739461 H\n0.664435 0.059546 0.661680 H\n0.294675 0.087395 0.183951 H\n0.113621 0.091086 0.467408 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"formula_full": "Na12 Sb4 H120 S12 N40",
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{
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"structure_string": "Li14 Cr6 Si4 O24\n1.0\n4.280425 2.471294 0.000126\n-2.853833 3.294946 -9.683010\n-4.280285 7.413641 -0.000133\nLi Cr Si O\n14 6 4 24\ndirect\n0.374991 0.250001 0.208331 Li\n0.875003 0.249999 0.708331 Li\n0.243345 0.494422 0.586117 Li\n0.743357 0.494286 0.086243 Li\n0.006654 0.005576 0.330549 Li\n0.506642 0.005717 0.830535 Li\n0.998073 0.005658 0.666613 Li\n0.498173 0.005520 0.166759 Li\n0.251933 0.494391 0.249890 Li\n0.751939 0.494424 0.750011 Li\n0.251912 0.494347 0.922279 Li\n0.751810 0.494483 0.422287 Li\n0.498040 0.005583 0.494436 Li\n0.998051 0.005617 0.994282 Li\n0.125006 0.749990 0.955895 Cr\n0.625002 0.750005 0.460704 Cr\n0.624999 0.750014 0.125661 Cr\n0.124997 0.750002 0.289075 Cr\n0.625003 0.749999 0.794014 Cr\n0.125001 0.750004 0.624637 Cr\n0.874999 0.249987 0.375024 Si\n0.375008 0.249998 0.875015 Si\n0.375038 0.249986 0.541680 Si\n0.874980 0.250014 0.041665 Si\n0.309952 0.869323 0.397946 O\n0.813086 0.870142 0.899452 O\n0.436926 0.629870 0.019576 O\n0.940041 0.630677 0.517269 O\n0.231729 0.146911 0.759857 O\n0.731664 0.146819 0.259963 O\n0.018275 0.353088 0.156751 O\n0.518339 0.353178 0.656767 O\n0.079177 0.353195 0.469782 O\n0.579122 0.353082 0.969871 O\n0.170846 0.146926 0.446821 O\n0.670848 0.146891 0.946850 O\n0.170836 0.146796 0.073006 O\n0.670890 0.146911 0.572979 O\n0.579169 0.353098 0.343737 O\n0.079168 0.353064 0.843744 O\n0.938208 0.632367 0.181955 O\n0.438274 0.632348 0.685772 O\n0.311783 0.867633 0.064303 O\n0.811735 0.867657 0.568091 O\n0.440547 0.632739 0.350975 O\n0.937372 0.631938 0.849417 O\n0.312612 0.868062 0.731364 O\n0.809448 0.867259 0.233723 O\n",
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"formula_full": "Li14 Cr6 Si4 O24",
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{
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"structure_string": "Dy6 H40 N8 O49\n1.0\n10.193888 0.000000 0.000000\n-3.754251 9.530607 0.000000\n-3.739501 -2.627381 10.535735\nDy H N O\n6 40 8 49\ndirect\n0.738485 0.477094 0.616510 Dy\n0.261515 0.522906 0.383490 Dy\n0.653544 0.762068 0.521715 Dy\n0.346456 0.237932 0.478285 Dy\n0.481601 0.567087 0.707077 Dy\n0.518399 0.432913 0.292923 Dy\n0.809528 0.743190 0.787344 H\n0.190472 0.256810 0.212656 H\n0.845027 0.648239 0.446355 H\n0.154973 0.351761 0.553645 H\n0.410487 0.790388 0.590590 H\n0.589513 0.209612 0.409410 H\n0.556795 0.322785 0.754139 H\n0.443205 0.677215 0.245861 H\n0.968721 0.549638 0.872939 H\n0.031279 0.450362 0.127061 H\n0.838778 0.404850 0.876064 H\n0.161222 0.595150 0.123936 H\n0.014164 0.760875 0.701827 H\n0.985836 0.239125 0.298173 H\n0.091458 0.649491 0.707315 H\n0.908542 0.350509 0.292685 H\n0.957256 0.987420 0.691403 H\n0.042744 0.012580 0.308597 H\n0.022327 0.943255 0.597415 H\n0.977673 0.056745 0.402585 H\n0.740441 0.065955 0.688860 H\n0.259559 0.934045 0.311140 H\n0.684260 0.940700 0.759339 H\n0.315740 0.059300 0.240661 H\n0.487561 0.843358 0.852809 H\n0.512439 0.156642 0.147191 H\n0.643281 0.840789 0.932534 H\n0.356719 0.159211 0.067466 H\n0.645273 0.578820 0.993737 H\n0.354727 0.421180 0.006263 H\n0.750948 0.582270 0.918422 H\n0.249052 0.417730 0.081578 H\n0.722340 0.988304 0.110391 H\n0.277660 0.011696 0.889609 H\n0.730544 0.847296 0.143847 H\n0.269456 0.152704 0.856153 H\n0.031320 0.805730 0.983603 H\n0.968680 0.194270 0.016397 H\n0.040757 0.930537 0.917114 H\n0.959243 0.069463 0.082886 H\n0.891847 0.280392 0.602315 N\n0.108153 0.719608 0.397685 N\n0.680839 0.981617 0.370222 N\n0.319161 0.018383 0.629778 N\n0.244780 0.504432 0.816055 N\n0.755220 0.495568 0.183945 N\n0.680309 0.217291 0.958365 N\n0.319691 0.782709 0.041635 N\n0.500000 0.500000 0.500000 O\n0.722500 0.681743 0.706019 O\n0.277500 0.318257 0.293981 O\n0.747767 0.606430 0.456794 O\n0.252233 0.393570 0.543206 O\n0.432895 0.709948 0.565321 O\n0.567105 0.290052 0.434679 O\n0.537040 0.365483 0.680273 O\n0.462960 0.634517 0.319727 O\n0.858073 0.497741 0.848006 O\n0.141927 0.502259 0.151994 O\n0.999631 0.661529 0.706103 O\n0.000369 0.338471 0.293897 O\n0.944945 0.903540 0.633165 O\n0.055055 0.096460 0.366835 O\n0.732420 0.968654 0.698196 O\n0.267580 0.031346 0.301804 O\n0.568714 0.819321 0.843020 O\n0.431286 0.180679 0.156980 O\n0.660786 0.598489 0.916012 O\n0.339214 0.401511 0.083988 O\n0.759411 0.915716 0.093078 O\n0.240589 0.084284 0.906922 O\n0.966702 0.846165 0.930303 O\n0.033298 0.153835 0.069697 O\n0.911839 0.390919 0.555633 O\n0.088161 0.609081 0.444367 O\n0.792186 0.247945 0.652702 O\n0.207814 0.752055 0.347298 O\n0.966664 0.208032 0.599347 O\n0.033336 0.791968 0.400653 O\n0.590306 0.954679 0.428326 O\n0.409694 0.045321 0.571674 O\n0.759971 0.906572 0.378593 O\n0.240029 0.093428 0.621407 O\n0.694194 0.076823 0.309265 O\n0.305806 0.923177 0.690735 O\n0.345121 0.451450 0.842648 O\n0.654879 0.548550 0.157352 O\n0.255690 0.590643 0.742360 O\n0.744310 0.409357 0.257640 O\n0.144366 0.472599 0.860034 O\n0.855634 0.527401 0.139966 O\n0.576604 0.254574 0.899637 O\n0.423396 0.745426 0.100363 O\n0.666021 0.145899 0.040416 O\n0.333979 0.854101 0.959584 O\n0.802107 0.253952 0.934124 O\n0.197893 0.746048 0.065876 O\n",
"nsites": 103,
"nelements": 4,
"elements": [
"Dy",
"H",
"N",
"O"
],
"chemical_system": "Dy-H-N-O",
"density": 3.1007174789886798,
"density_atomic": 0.10062640724737251,
"volume": 1023.5881695228612,
"volume_molar": 5.984652463240206,
"formula_full": "Dy6 H40 N8 O49",
"formula_reduced": "Dy6H40N8O49",
"formula_anonymous": "A6B8C40D49",
"energy": -634.2368592,
"energy_per_atom": -6.157639409708738,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -600.5738592,
"band_gap": 2.9558,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005921,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.624000Z",
"spacegroup": 2
}
]
}