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{
"id": "mp-607475",
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{
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{
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"structure_string": "S10 N10 Cl2\n1.0\n7.300408 4.072010 0.000000\n-7.300408 4.072010 0.000000\n0.000000 0.862575 7.683680\nS N Cl\n10 10 2\ndirect\n0.364258 0.093249 0.704460 S\n0.635742 0.906751 0.295540 S\n0.222804 0.777196 0.250000 S\n0.906751 0.635742 0.795540 S\n0.728847 0.616664 0.288090 S\n0.383336 0.271153 0.211910 S\n0.271153 0.383336 0.711910 S\n0.777196 0.222804 0.750000 S\n0.093249 0.364258 0.204460 S\n0.616664 0.728847 0.788090 S\n0.296742 0.399410 0.200631 N\n0.557636 0.104642 0.728042 N\n0.399410 0.296742 0.700631 N\n0.895358 0.442364 0.771958 N\n0.703258 0.600590 0.799369 N\n0.400653 0.599347 0.750000 N\n0.104642 0.557636 0.228042 N\n0.599347 0.400653 0.250000 N\n0.600590 0.703258 0.299369 N\n0.442364 0.895358 0.271958 N\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n",
"nsites": 22,
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"elements": [
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"N",
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],
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"formula_full": "S10 N10 Cl2",
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"spacegroup": 15
},
{
"id": "mp-1197672",
"created_at": "2022-09-04T14:40:25.157799Z",
"structure_string": "Na12 B2 Se10 O42\n1.0\n-5.117816 5.117816 9.309864\n5.117816 -5.117816 9.309864\n5.117816 5.117816 -9.309864\nNa B Se O\n12 2 10 42\ndirect\n0.858842 0.640359 0.835015 Na\n0.805344 0.023827 0.164985 Na\n0.976173 0.141158 0.781517 Na\n0.359641 0.194656 0.218483 Na\n0.296808 0.505122 0.149855 Na\n0.355267 0.146954 0.850145 Na\n0.853046 0.703192 0.208313 Na\n0.494878 0.644733 0.791687 Na\n0.758163 0.772849 0.490709 Na\n0.282140 0.267454 0.509291 Na\n0.732546 0.241837 0.014686 Na\n0.227151 0.717860 0.985314 Na\n0.250000 0.750000 0.500000 B\n0.750000 0.250000 0.500000 B\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n0.556132 0.845331 0.694846 Se\n0.150485 0.861286 0.305154 Se\n0.138714 0.443868 0.289199 Se\n0.154669 0.849515 0.710801 Se\n0.654517 0.391037 0.337134 Se\n0.053904 0.317383 0.662866 Se\n0.682617 0.345483 0.736521 Se\n0.608963 0.946096 0.263479 Se\n0.500797 0.000797 0.500000 O\n0.999203 0.499203 0.500000 O\n0.017734 0.833098 0.953273 O\n0.879825 0.064461 0.046727 O\n0.935539 0.982266 0.815364 O\n0.166902 0.120175 0.184636 O\n0.399417 0.574059 0.075553 O\n0.498506 0.323864 0.924447 O\n0.676136 0.600583 0.174641 O\n0.425941 0.501494 0.825359 O\n0.602130 0.845842 0.587079 O\n0.258764 0.015052 0.412921 O\n0.984948 0.397870 0.243712 O\n0.154158 0.741236 0.756288 O\n0.656716 0.769648 0.799461 O\n0.970187 0.857255 0.200539 O\n0.142745 0.343284 0.112932 O\n0.230352 0.029813 0.887068 O\n0.539064 0.009542 0.831463 O\n0.178079 0.707601 0.168537 O\n0.292399 0.460936 0.470478 O\n0.990458 0.821921 0.529522 O\n0.718092 0.569091 0.460430 O\n0.108661 0.257662 0.539570 O\n0.742338 0.281908 0.850999 O\n0.430909 0.891339 0.149001 O\n0.730982 0.276785 0.238674 O\n0.038111 0.492309 0.761326 O\n0.507691 0.269018 0.545803 O\n0.723215 0.961889 0.454197 O\n0.469148 0.337330 0.193808 O\n0.143522 0.275340 0.806192 O\n0.724660 0.530852 0.868182 O\n0.662670 0.856478 0.131818 O\n0.711969 0.384694 0.512401 O\n0.872294 0.199569 0.487599 O\n0.800431 0.288031 0.672725 O\n0.615306 0.127706 0.327275 O\n0.124274 0.617802 0.330059 O\n0.287742 0.794215 0.669941 O\n0.205785 0.875726 0.493527 O\n0.382198 0.712258 0.506473 O\n",
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"elements": [
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],
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"density": 2.994749845851618,
"density_atomic": 0.06766611959644059,
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"formula_full": "Na12 B2 Se10 O42",
"formula_reduced": "Na6BSe5O21",
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"updated_at": "2021-11-28T01:35:05.916000Z",
"spacegroup": 82
},
{
"id": "mp-971836",
"created_at": "2022-09-04T14:40:25.155187Z",
"structure_string": "Zn2 Ni1 Ir1\n1.0\n0.000000 2.975620 2.975620\n2.975620 0.000000 2.975620\n2.975620 2.975620 0.000000\nZn Ni Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ir\n",
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{
"id": "mp-556027",
"created_at": "2022-09-04T14:40:25.152482Z",
"structure_string": "Si6 O12\n1.0\n4.991467 -8.198890 0.000000\n4.991467 8.198890 0.000000\n-8.475878 0.000000 4.505111\nSi O\n6 12\ndirect\n0.182610 0.317390 0.750000 Si\n0.817390 0.682610 0.250000 Si\n0.317390 0.750000 0.182610 Si\n0.682610 0.250000 0.817390 Si\n0.750000 0.182610 0.317390 Si\n0.250000 0.817390 0.682610 Si\n0.000000 0.500000 0.000000 O\n0.750000 0.489898 0.010102 O\n0.250000 0.510102 0.989898 O\n0.510102 0.989898 0.250000 O\n0.500000 0.000000 0.000000 O\n0.010102 0.750000 0.489898 O\n0.500000 0.000000 0.500000 O\n0.489898 0.010102 0.750000 O\n0.989898 0.250000 0.510102 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n",
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{
"id": "mp-1249065",
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"structure_string": "Nd12 Al3 Si15 N21 O21\n1.0\n6.857576 0.071253 -0.114126\n0.062133 6.785175 0.093113\n-0.326822 0.280980 21.089207\nNd Al Si N O\n12 3 15 21 21\ndirect\n0.431542 0.244986 0.234866 Nd\n0.409416 0.402158 0.587817 Nd\n0.336412 0.674843 0.039657 Nd\n0.412050 0.285373 0.933301 Nd\n0.339018 0.740468 0.427683 Nd\n0.274514 0.745571 0.742587 Nd\n0.621829 0.118449 0.086692 Nd\n0.706205 0.269183 0.405126 Nd\n0.581899 0.888909 0.593538 Nd\n0.574102 0.255292 0.758400 Nd\n0.682647 0.704956 0.206587 Nd\n0.650775 0.814767 0.884679 Nd\n0.875078 0.898515 0.009143 Al\n0.099614 0.024861 0.322906 Al\n0.120857 0.902857 0.554283 Al\n0.103960 0.506165 0.164336 Si\n0.987498 0.049777 0.659940 Si\n0.914244 0.553325 0.496722 Si\n0.886957 0.454806 0.838703 Si\n0.794882 0.512017 0.062756 Si\n0.890259 0.330058 0.273854 Si\n0.816746 0.716762 0.362469 Si\n0.888454 0.433639 0.632207 Si\n0.756936 0.643471 0.706288 Si\n0.859467 0.314340 0.966888 Si\n0.236801 0.211693 0.457522 Si\n0.175756 0.055760 0.108783 Si\n0.255869 0.841581 0.193320 Si\n0.165198 0.140204 0.806888 Si\n0.143781 0.756493 0.891429 Si\n0.753839 0.503578 0.315814 N\n0.521173 0.618362 0.672149 N\n0.338942 0.593919 0.185631 N\n0.270978 0.375400 0.820713 N\n0.130741 0.672092 0.510703 N\n0.129260 0.544742 0.831123 N\n0.833954 0.097123 0.315283 N\n0.749305 0.634688 0.436776 N\n0.693465 0.946962 0.340811 N\n0.691590 0.742781 0.047187 N\n0.728173 0.088645 0.960966 N\n0.724715 0.413484 0.144475 N\n0.889383 0.369580 0.191567 N\n0.585740 0.167322 0.650381 N\n0.781700 0.226295 0.667745 N\n0.732404 0.583339 0.784878 N\n0.773199 0.503233 0.560507 N\n0.751521 0.464432 0.904971 N\n0.501274 0.977157 0.179093 N\n0.320328 0.054296 0.518100 N\n0.395354 0.000051 0.818717 N\n0.500464 0.394924 0.030448 O\n0.319641 0.023269 0.047829 O\n0.255548 0.947392 0.264944 O\n0.220863 0.270973 0.143866 O\n0.190001 0.893871 0.637568 O\n0.242706 0.078681 0.393603 O\n0.394930 0.390507 0.448198 O\n0.125163 0.071953 0.731532 O\n0.368001 0.688097 0.922723 O\n0.015676 0.730669 0.198701 O\n0.894566 0.004451 0.577220 O\n0.040984 0.761759 0.964178 O\n0.958336 0.044299 0.074491 O\n0.009712 0.317918 0.463644 O\n0.920775 0.216020 0.817705 O\n0.037090 0.560761 0.088139 O\n0.053741 0.769186 0.359585 O\n0.839867 0.867948 0.693813 O\n0.124421 0.299993 0.291303 O\n0.105625 0.311959 0.630476 O\n0.092089 0.286611 0.953073 O\n",
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"formula_full": "Nd12 Al3 Si15 N21 O21",
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},
{
"id": "mp-1093883",
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"structure_string": "Mn2 Ga1 Mo1\n1.0\n-5.165594 5.290259 7.355933\n5.165594 -5.290259 7.355933\n5.165594 5.290259 -7.355933\nMn Ga Mo\n2 1 1\ndirect\n0.229129 0.000000 0.229129 Mn\n0.770871 0.000000 0.770871 Mn\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Mo\n",
"nsites": 4,
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{
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"structure_string": "Fe4 Ni2 O8\n1.0\n-5.165649 0.000024 2.982391\n0.002859 0.006832 5.969733\n1.724154 4.877878 -2.978463\nFe Ni O\n4 2 8\ndirect\n0.003916 0.996083 0.003917 Fe\n0.746083 0.753918 0.246083 Fe\n0.375000 0.375000 0.125000 Fe\n0.375000 0.875000 0.625000 Fe\n0.875000 0.375000 0.625000 Ni\n0.375000 0.375000 0.625000 Ni\n0.614699 0.143780 0.373178 O\n0.614698 0.626822 0.856218 O\n0.135302 0.123178 0.393782 O\n0.135301 0.606219 0.876822 O\n0.612635 0.622550 0.377449 O\n0.142265 0.622551 0.377449 O\n0.607735 0.127449 0.872550 O\n0.137366 0.127450 0.872551 O\n",
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{
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},
{
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"created_at": "2022-09-04T14:40:25.133068Z",
"structure_string": "Ba1 Pr1 Eu1 Nb1 O6\n1.0\n-0.000000 -4.348916 -4.348916\n4.348916 0.000000 -4.348916\n4.348916 -4.348916 -0.000000\nBa Pr Eu Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Pr\n0.250000 0.250000 0.250000 Eu\n-0.000000 -0.000000 -0.000000 Nb\n0.768115 0.231885 0.231885 O\n0.231885 0.768115 0.768115 O\n0.768115 0.231885 0.768115 O\n0.231885 0.768115 0.231885 O\n0.768115 0.768115 0.231885 O\n0.231885 0.231885 0.768115 O\n",
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],
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"density_atomic": 0.06078927257441753,
"volume": 164.50270872641408,
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"formula_full": "Ba1 Pr1 Eu1 Nb1 O6",
"formula_reduced": "BaPrEuNbO6",
"formula_anonymous": "ABCDE6",
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"spacegroup": 216
},
{
"id": "mp-1233796",
"created_at": "2022-09-04T14:40:25.129793Z",
"structure_string": "Mg1 Tl2 Pb16 Br18 O8\n1.0\n8.560186 -0.131814 -0.019370\n-0.204450 12.752792 0.217923\n-0.030541 0.213663 12.865032\nMg Tl Pb Br O\n1 2 16 18 8\ndirect\n0.356509 0.972079 0.437235 Mg\n0.662422 0.749232 0.753124 Tl\n0.350478 0.282493 0.246670 Tl\n0.826171 0.334019 0.977841 Pb\n0.357262 0.203362 0.622752 Pb\n0.177666 0.663304 0.022215 Pb\n0.650447 0.391831 0.697006 Pb\n0.639002 0.116830 0.812330 Pb\n0.653968 0.800715 0.371824 Pb\n0.189639 0.731323 0.438573 Pb\n0.824514 0.972070 0.145114 Pb\n0.348569 0.561884 0.299332 Pb\n0.185937 0.479634 0.669550 Pb\n0.824446 0.172364 0.537939 Pb\n0.358287 0.876997 0.182977 Pb\n0.363465 0.305521 0.888733 Pb\n0.170889 0.022985 0.837025 Pb\n0.629129 0.684353 0.117507 Pb\n0.814930 0.522945 0.340963 Pb\n0.869564 0.865702 0.953421 Br\n0.117292 0.129155 0.031369 Br\n0.088427 0.464971 0.136554 Br\n0.621235 0.426779 0.125338 Br\n0.395649 0.567916 0.882080 Br\n0.431900 0.623651 0.579380 Br\n0.127134 0.382763 0.467886 Br\n0.129628 0.072977 0.369606 Br\n0.606771 0.076600 0.377067 Br\n0.992115 0.766042 0.234188 Br\n0.871616 0.973807 0.645717 Br\n0.385951 0.940635 0.630235 Br\n0.887328 0.537257 0.859762 Br\n0.603698 0.368448 0.439574 Br\n0.387261 0.868492 0.924409 Br\n0.870380 0.621453 0.541442 Br\n0.601306 0.129120 0.068271 Br\n0.004456 0.256197 0.746634 Br\n0.627410 0.209692 0.650179 O\n0.370614 0.145631 0.800345 O\n0.363718 0.693537 0.148913 O\n0.620264 0.639033 0.298086 O\n0.625765 0.853530 0.192646 O\n0.377907 0.362505 0.709643 O\n0.630277 0.299283 0.858956 O\n0.391415 0.844428 0.361881 O\n",
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"formula_full": "Mg1 Tl2 Pb16 Br18 O8",
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}
]
}