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{
"id": "mp-1042600",
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"structure_string": "Ta1 Al1 W2 O8\n1.0\n-5.223567 0.000000 0.000000\n1.273592 5.247001 0.000000\n-0.277621 -1.899923 -5.646315\nTa Al W O\n1 1 2 8\ndirect\n0.958477 0.073530 0.211557 Ta\n0.639622 0.201859 0.750633 Al\n0.678579 0.592635 0.391000 W\n0.230220 0.589802 0.045455 W\n0.613413 0.855739 0.675188 O\n0.815653 0.315869 0.520958 O\n0.606822 0.831414 0.172349 O\n0.829004 0.322026 0.043683 O\n0.112675 0.869180 0.945061 O\n0.365599 0.338165 0.788478 O\n0.297377 0.381706 0.273406 O\n0.052656 0.824171 0.360729 O\n",
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{
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"structure_string": "K4 Sr4 Pr4 W4 O24\n1.0\n8.526833 0.000000 0.000000\n0.000000 8.545091 0.000000\n0.000000 0.000000 8.526521\nK Sr Pr W O\n4 4 4 4 24\ndirect\n0.500000 -0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n-0.000000 0.500000 0.000000 K\n-0.000000 0.000000 0.500000 K\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.000000 Sr\n-0.000000 -0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.750000 0.250000 Pr\n0.750000 0.250000 0.250000 Pr\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.024398 0.219751 0.275000 O\n0.975602 0.780249 0.275000 O\n0.975602 0.219751 0.725000 O\n0.024398 0.780249 0.725000 O\n0.277405 0.023445 0.209088 O\n0.277405 0.976555 0.790912 O\n0.722595 0.976555 0.209088 O\n0.722595 0.023445 0.790912 O\n0.218199 0.270038 0.024595 O\n0.781801 0.270038 0.975405 O\n0.218199 0.729962 0.975405 O\n0.781801 0.729962 0.024595 O\n0.475602 0.280249 0.225000 O\n0.524398 0.719751 0.225000 O\n0.524398 0.280249 0.775000 O\n0.475602 0.719751 0.775000 O\n0.222595 0.476555 0.290912 O\n0.222595 0.523445 0.709088 O\n0.777405 0.523445 0.290912 O\n0.777405 0.476555 0.709088 O\n0.281801 0.229962 0.475405 O\n0.718199 0.229962 0.524595 O\n0.281801 0.770038 0.524595 O\n0.718199 0.770038 0.475405 O\n",
"nsites": 40,
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"density_atomic": 0.06438484817772828,
"volume": 621.2641814357282,
"volume_molar": 9.353350874380336,
"formula_full": "K4 Sr4 Pr4 W4 O24",
"formula_reduced": "KSrPrWO6",
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"spacegroup": 48
},
{
"id": "mp-1037533",
"created_at": "2022-09-04T14:42:45.257366Z",
"structure_string": "Mg30 Zn1 Ni1 O32\n1.0\n8.514212 0.000000 0.000000\n0.000000 8.514212 0.000000\n0.000000 0.000000 8.516569\nMg Zn Ni O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.249329 0.250457 Mg\n0.000000 0.249329 0.749543 Mg\n0.000000 0.750671 0.250457 Mg\n0.000000 0.750671 0.749543 Mg\n0.500000 0.249834 0.250046 Mg\n0.500000 0.249834 0.749954 Mg\n0.500000 0.750166 0.250046 Mg\n0.500000 0.750166 0.749954 Mg\n0.249329 0.000000 0.250457 Mg\n0.249329 0.000000 0.749543 Mg\n0.249834 0.500000 0.250046 Mg\n0.249834 0.500000 0.749954 Mg\n0.750671 0.000000 0.250457 Mg\n0.750671 0.000000 0.749543 Mg\n0.750166 0.500000 0.250046 Mg\n0.750166 0.500000 0.749954 Mg\n0.249805 0.249805 0.000000 Mg\n0.249397 0.249397 0.500000 Mg\n0.249805 0.750195 0.000000 Mg\n0.249397 0.750603 0.500000 Mg\n0.750195 0.249805 0.000000 Mg\n0.750603 0.249397 0.500000 Mg\n0.750195 0.750195 0.000000 Mg\n0.750603 0.750603 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Ni\n0.252915 0.000000 0.000000 O\n0.251040 0.000000 0.500000 O\n0.250097 0.500000 0.000000 O\n0.249833 0.500000 0.500000 O\n0.747085 0.000000 0.000000 O\n0.748960 0.000000 0.500000 O\n0.749903 0.500000 0.000000 O\n0.750167 0.500000 0.500000 O\n0.249628 0.249628 0.250006 O\n0.249628 0.249628 0.749994 O\n0.249628 0.750372 0.250006 O\n0.249628 0.750372 0.749994 O\n0.750372 0.249628 0.250006 O\n0.750372 0.249628 0.749994 O\n0.750372 0.750372 0.250006 O\n0.750372 0.750372 0.749994 O\n0.000000 0.000000 0.252274 O\n0.000000 0.000000 0.747726 O\n0.000000 0.500000 0.250286 O\n0.000000 0.500000 0.749714 O\n0.500000 0.000000 0.250286 O\n0.500000 0.000000 0.749714 O\n0.500000 0.500000 0.250023 O\n0.500000 0.500000 0.749977 O\n0.000000 0.252915 0.000000 O\n0.000000 0.251040 0.500000 O\n0.000000 0.747085 0.000000 O\n0.000000 0.748960 0.500000 O\n0.500000 0.250097 0.000000 O\n0.500000 0.249833 0.500000 O\n0.500000 0.749903 0.000000 O\n0.500000 0.750167 0.500000 O\n",
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"formula_full": "Mg30 Zn1 Ni1 O32",
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"formula_anonymous": "ABC30D32",
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"updated_at": "2021-11-28T01:36:08.763000Z",
"spacegroup": 123
},
{
"id": "mp-29427",
"created_at": "2022-09-04T14:42:45.260321Z",
"structure_string": "Ta2 Te4 Br12\n1.0\n7.667913 0.000000 0.000000\n1.662434 7.578192 0.000000\n2.819742 1.558311 13.105925\nTa Te Br\n2 4 12\ndirect\n0.798561 0.342484 0.805171 Ta\n0.201439 0.657516 0.194829 Ta\n0.271568 0.159593 0.540925 Te\n0.728432 0.840407 0.459075 Te\n0.433595 0.825445 0.613545 Te\n0.566405 0.174555 0.386455 Te\n0.903387 0.247279 0.968462 Br\n0.096613 0.752721 0.031538 Br\n0.973818 0.046940 0.728772 Br\n0.026182 0.953060 0.271228 Br\n0.080793 0.470814 0.726670 Br\n0.919207 0.529186 0.273330 Br\n0.300634 0.563243 0.377954 Br\n0.699366 0.436757 0.622046 Br\n0.466518 0.809500 0.143525 Br\n0.533482 0.190500 0.856475 Br\n0.375064 0.367053 0.145440 Br\n0.624936 0.632947 0.854560 Br\n",
"nsites": 18,
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"elements": [
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"density": 3.992648513593632,
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"volume": 761.5711074211258,
"volume_molar": 25.47938004243945,
"formula_full": "Ta2 Te4 Br12",
"formula_reduced": "Ta(TeBr3)2",
"formula_anonymous": "AB2C6",
"energy": -74.56755092,
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{
"id": "mp-867973",
"created_at": "2022-09-04T14:42:45.262937Z",
"structure_string": "Zn12 P8 O48\n1.0\n4.902146 0.000000 0.000000\n0.000000 10.472716 0.000000\n0.000000 0.000000 17.076750\nZn P O\n12 8 48\ndirect\n0.498391 0.527130 0.250000 Zn\n0.001609 0.027130 0.250000 Zn\n0.501609 0.472870 0.750000 Zn\n0.998391 0.972870 0.750000 Zn\n0.997846 0.744597 0.154228 Zn\n0.502154 0.244597 0.345772 Zn\n0.002154 0.255403 0.654228 Zn\n0.497846 0.755403 0.845772 Zn\n0.002154 0.255403 0.845772 Zn\n0.497846 0.755403 0.654228 Zn\n0.997846 0.744597 0.345772 Zn\n0.502154 0.244597 0.154228 Zn\n0.250219 0.595338 0.000045 P\n0.249781 0.095338 0.499955 P\n0.749781 0.404662 0.500045 P\n0.750219 0.904662 0.999955 P\n0.749781 0.404662 0.999955 P\n0.750219 0.904662 0.500045 P\n0.250219 0.595338 0.499955 P\n0.249781 0.095338 0.000045 P\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.253696 0.668400 0.075675 O\n0.246304 0.168400 0.424325 O\n0.746304 0.331600 0.575675 O\n0.753696 0.831600 0.924325 O\n0.746304 0.331600 0.924325 O\n0.753696 0.831600 0.575675 O\n0.253696 0.668400 0.424325 O\n0.246304 0.168400 0.075675 O\n0.748797 0.830210 0.075131 O\n0.751203 0.330210 0.424869 O\n0.251203 0.169790 0.575131 O\n0.248797 0.669790 0.924869 O\n0.251203 0.169790 0.924869 O\n0.248797 0.669790 0.575131 O\n0.748797 0.830210 0.424869 O\n0.751203 0.330210 0.075131 O\n0.209325 0.661284 0.250000 O\n0.290675 0.161284 0.250000 O\n0.790675 0.338716 0.750000 O\n0.709325 0.838716 0.750000 O\n0.817540 0.837744 0.250000 O\n0.682460 0.337744 0.250000 O\n0.182460 0.162256 0.750000 O\n0.317540 0.662256 0.750000 O\n0.773110 0.590902 0.176809 O\n0.726890 0.090902 0.323191 O\n0.226890 0.409098 0.676809 O\n0.273110 0.909098 0.823191 O\n0.226890 0.409098 0.823191 O\n0.273110 0.909098 0.676809 O\n0.773110 0.590902 0.323191 O\n0.726890 0.090902 0.176809 O\n0.215158 0.902457 0.184186 O\n0.284842 0.402457 0.315814 O\n0.784842 0.097543 0.684186 O\n0.715158 0.597543 0.815814 O\n0.784842 0.097543 0.815814 O\n0.715158 0.597543 0.684186 O\n0.215158 0.902457 0.315814 O\n0.284842 0.402457 0.184186 O\n",
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{
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"structure_string": "Ca2 Ti6 N2 O11\n1.0\n3.755521 0.000000 0.000000\n-1.842216 7.496114 0.000000\n-0.023947 -1.873517 9.414337\nCa Ti N O\n2 6 2 11\ndirect\n0.544279 0.103767 0.730779 Ca\n0.479498 0.935367 0.199168 Ca\n0.125972 0.251988 0.065582 Ti\n0.160642 0.320278 0.434672 Ti\n0.238578 0.476499 0.747500 Ti\n0.774358 0.551932 0.242979 Ti\n0.834415 0.673191 0.569980 Ti\n0.889713 0.780487 0.892898 Ti\n0.293863 0.590197 0.587548 N\n0.936389 0.876094 0.727858 N\n0.060098 0.110810 0.308979 O\n0.122572 0.239650 0.610105 O\n0.142594 0.284887 0.886633 O\n0.639608 0.280199 0.111682 O\n0.698043 0.396366 0.425228 O\n0.753238 0.505737 0.772618 O\n0.235418 0.473986 0.241102 O\n0.356559 0.713905 0.899188 O\n0.843164 0.692571 0.116504 O\n0.866962 0.751421 0.399347 O\n0.995967 0.999741 0.029533 O\n",
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{
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"structure_string": "Ho12 Ir4\n1.0\n6.351379 0.000000 0.000000\n0.000000 7.250755 0.000000\n0.000000 0.000000 9.226096\nHo Ir\n12 4\ndirect\n0.328529 0.676785 0.062830 Ho\n0.171471 0.176785 0.437170 Ho\n0.671471 0.323215 0.562830 Ho\n0.828529 0.823215 0.937170 Ho\n0.671471 0.323215 0.937170 Ho\n0.828529 0.823215 0.562830 Ho\n0.328529 0.676785 0.437170 Ho\n0.171471 0.176785 0.062830 Ho\n0.866392 0.534924 0.250000 Ho\n0.633608 0.034924 0.250000 Ho\n0.133608 0.465076 0.750000 Ho\n0.366392 0.965076 0.750000 Ho\n0.047731 0.882029 0.250000 Ir\n0.452269 0.382029 0.250000 Ir\n0.952269 0.117971 0.750000 Ir\n0.547731 0.617971 0.750000 Ir\n",
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{
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{
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{
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{
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{
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"structure_string": "Sr2 Li1 O12\n1.0\n3.531272 3.113067 0.957914\n-3.887882 3.576402 -0.888027\n0.212954 0.081436 8.287604\nSr Li O\n2 1 12\ndirect\n0.812041 0.919092 0.750336 Sr\n0.183891 0.101315 0.215902 Sr\n0.277520 0.462390 0.804430 Li\n0.251802 0.879131 0.893543 O\n0.995074 0.248990 0.540667 O\n0.724838 0.087326 0.093205 O\n0.001545 0.747761 0.423935 O\n0.314940 0.081004 0.791498 O\n0.980749 0.441847 0.666179 O\n0.656973 0.951866 0.222576 O\n0.972617 0.546785 0.315902 O\n0.479205 0.569785 0.574074 O\n0.587141 0.536521 0.947734 O\n0.505560 0.386458 0.452992 O\n0.518605 0.539732 0.107026 O\n",
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]
}