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{
"id": "mp-1210678",
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"structure_string": "Lu2 Zr2 F14\n1.0\n0.000000 -5.647865 0.000000\n-5.873269 0.000000 1.348150\n-0.078902 0.000000 -8.208793\nLu Zr F\n2 2 14\ndirect\n0.697186 0.653080 0.681782 Lu\n0.197186 0.346920 0.318218 Lu\n0.707679 0.811979 0.223589 Zr\n0.207679 0.188021 0.776411 Zr\n0.890133 0.454799 0.478622 F\n0.390133 0.545201 0.521378 F\n0.430062 0.916972 0.765256 F\n0.930062 0.083028 0.234744 F\n0.939550 0.954107 0.760484 F\n0.439550 0.045893 0.239516 F\n0.991135 0.461481 0.786882 F\n0.491135 0.538519 0.213118 F\n0.702378 0.753865 0.971134 F\n0.202378 0.246135 0.028866 F\n0.709554 0.860656 0.478016 F\n0.209554 0.139344 0.521984 F\n0.508683 0.382844 0.779954 F\n0.008683 0.617156 0.220046 F\n",
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{
"id": "mp-1208416",
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"structure_string": "Ti6 P8 N4 O36\n1.0\n17.013159 0.000000 0.000000\n0.000000 5.414982 0.000000\n0.000000 0.145029 8.518341\nTi P N O\n6 8 4 36\ndirect\n0.115978 0.468576 0.098362 Ti\n0.615978 0.531424 0.901638 Ti\n0.282766 0.760556 0.250664 Ti\n0.782766 0.239444 0.749336 Ti\n0.950165 0.947892 0.602489 Ti\n0.450165 0.052108 0.397511 Ti\n0.195781 0.963427 0.924360 P\n0.695781 0.036573 0.075640 P\n0.371026 0.556275 0.574210 P\n0.871026 0.443725 0.425790 P\n0.100899 0.946131 0.325648 P\n0.600899 0.053869 0.674352 P\n0.463412 0.574549 0.171810 P\n0.963412 0.425451 0.828190 P\n0.155378 0.429974 0.576913 N\n0.655378 0.570026 0.423087 N\n0.911055 0.968942 0.130399 N\n0.411055 0.031058 0.869601 N\n0.911902 0.695184 0.440162 O\n0.411902 0.304816 0.559838 O\n0.260322 0.946099 0.052195 O\n0.760322 0.053901 0.947805 O\n0.191339 0.925189 0.346479 O\n0.691339 0.074811 0.653521 O\n0.854626 0.990907 0.680592 O\n0.354626 0.009093 0.319408 O\n0.431527 0.765840 0.549573 O\n0.931527 0.234160 0.450427 O\n0.649921 0.794703 0.053237 O\n0.149921 0.205297 0.946763 O\n0.304332 0.573851 0.450728 O\n0.804332 0.426149 0.549272 O\n0.210064 0.511942 0.181150 O\n0.710064 0.488058 0.818850 O\n0.495178 0.804655 0.259432 O\n0.995178 0.195345 0.740568 O\n0.232756 0.976698 0.759342 O\n0.732756 0.023302 0.240658 O\n0.337920 0.580954 0.741959 O\n0.837920 0.419046 0.258041 O\n0.373112 0.596802 0.152177 O\n0.873112 0.403198 0.847823 O\n0.480212 0.343492 0.276095 O\n0.980212 0.656508 0.723905 O\n0.058787 0.937288 0.482538 O\n0.558787 0.062712 0.517462 O\n0.083746 0.189595 0.233653 O\n0.583746 0.810405 0.766347 O\n0.505311 0.548849 0.014938 O\n0.005311 0.451151 0.985062 O\n0.138622 0.742322 0.935577 O\n0.638622 0.257678 0.064423 O\n0.070261 0.730231 0.223118 O\n0.570261 0.269769 0.776882 O\n",
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"formula_full": "Ti6 P8 N4 O36",
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{
"id": "mp-1225822",
"created_at": "2022-09-04T14:44:12.893967Z",
"structure_string": "Cu10 Se2 Cl10 O8\n1.0\n0.000000 -6.320745 0.000000\n-9.410168 0.000000 0.287639\n-0.033756 0.000000 -9.661260\nCu Se Cl O\n10 2 10 8\ndirect\n0.250544 0.125168 0.985882 Cu\n0.750544 0.874832 0.014118 Cu\n0.251840 0.716637 0.504067 Cu\n0.751840 0.283363 0.495933 Cu\n0.250366 0.893023 0.226744 Cu\n0.750366 0.106977 0.773256 Cu\n0.500188 0.000151 0.500149 Cu\n0.000188 0.999849 0.499851 Cu\n0.385128 0.408691 0.791699 Cu\n0.885128 0.591309 0.208301 Cu\n0.750594 0.759773 0.681268 Se\n0.250594 0.240227 0.318732 Se\n0.249972 0.507731 0.603696 Cl\n0.749972 0.492269 0.396304 Cl\n0.250261 0.876264 0.992929 Cl\n0.750261 0.123736 0.007071 Cl\n0.251232 0.121897 0.752712 Cl\n0.751232 0.878103 0.247288 Cl\n0.235745 0.646201 0.259073 Cl\n0.735745 0.353799 0.740927 Cl\n0.253984 0.369209 0.999461 Cl\n0.753984 0.630791 0.000539 Cl\n0.250522 0.910234 0.426800 O\n0.750522 0.089766 0.573200 O\n0.750009 0.896609 0.808788 O\n0.250009 0.103391 0.191212 O\n0.535700 0.813274 0.581995 O\n0.035700 0.186726 0.418005 O\n0.465116 0.187030 0.418122 O\n0.965116 0.812970 0.581878 O\n",
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"volume": 574.7060861803676,
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"formula_full": "Cu10 Se2 Cl10 O8",
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"spacegroup": 4
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{
"id": "mp-1194292",
"created_at": "2022-09-04T14:44:13.078369Z",
"structure_string": "Li4 S4 N4 O16\n1.0\n5.444143 0.000000 0.000000\n0.000000 8.847012 0.000000\n0.000000 0.041147 9.230623\nLi S N O\n4 4 4 16\ndirect\n0.220688 0.680779 0.416333 Li\n0.720688 0.319221 0.583667 Li\n0.257491 0.177685 0.088000 Li\n0.757491 0.822315 0.912000 Li\n0.252389 0.797806 0.089794 S\n0.752389 0.202194 0.910206 S\n0.228303 0.297810 0.424065 S\n0.728303 0.702190 0.575935 S\n0.719883 0.495732 0.217081 N\n0.219883 0.504268 0.782919 N\n0.760381 0.004202 0.296215 N\n0.260381 0.995798 0.703785 N\n0.235006 0.960813 0.129834 O\n0.735006 0.039187 0.870166 O\n0.162515 0.701970 0.209323 O\n0.662515 0.298030 0.790677 O\n0.099800 0.775687 0.958253 O\n0.599800 0.224313 0.041747 O\n0.513818 0.763016 0.059632 O\n0.013818 0.236984 0.940368 O\n0.238506 0.463180 0.442925 O\n0.738506 0.536820 0.557075 O\n0.155682 0.267926 0.271443 O\n0.655682 0.732074 0.728557 O\n0.031454 0.229437 0.515354 O\n0.531454 0.770563 0.484646 O\n0.466883 0.227897 0.460374 O\n0.966883 0.772103 0.539626 O\n",
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"formula_full": "Li4 S4 N4 O16",
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{
"id": "mp-768667",
"created_at": "2022-09-04T14:44:13.279178Z",
"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n6.500106 0.000000 0.000000\n0.000000 9.416058 0.000000\n0.000000 4.588906 9.016113\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.244937 0.106394 0.559221 Li\n0.247324 0.088436 0.074878 Li\n0.458968 0.279930 0.726843 Li\n0.486572 0.269818 0.239778 Li\n0.012079 0.269568 0.243113 Li\n0.512079 0.730432 0.756887 Li\n0.986572 0.730182 0.760222 Li\n0.958968 0.720070 0.273157 Li\n0.747324 0.911564 0.925122 Li\n0.744937 0.893606 0.440779 Li\n0.756625 0.330528 0.929662 Fe\n0.752527 0.331818 0.446237 Fe\n0.252527 0.668182 0.553763 Fe\n0.256625 0.669472 0.070338 Fe\n0.253006 0.415955 0.936134 P\n0.252717 0.414601 0.425147 P\n0.752717 0.585399 0.574853 P\n0.753006 0.584045 0.063866 P\n0.738592 0.030461 0.633558 C\n0.757568 0.045711 0.133197 C\n0.257568 0.954289 0.866803 C\n0.238592 0.969539 0.366442 C\n0.754222 0.079913 0.992244 O\n0.752900 0.066592 0.493430 O\n0.277477 0.093327 0.762292 O\n0.718080 0.144327 0.670660 O\n0.246473 0.117072 0.263787 O\n0.742107 0.171228 0.158631 O\n0.062164 0.309688 0.953777 O\n0.436066 0.305865 0.941963 O\n0.067384 0.303650 0.437607 O\n0.439504 0.318775 0.411644 O\n0.724554 0.421250 0.713979 O\n0.278524 0.441738 0.563083 O\n0.755313 0.424093 0.204475 O\n0.262330 0.450764 0.074560 O\n0.762330 0.549236 0.925440 O\n0.255313 0.575907 0.795525 O\n0.778524 0.558262 0.436917 O\n0.224554 0.578750 0.286021 O\n0.567384 0.696350 0.562393 O\n0.939504 0.681225 0.588356 O\n0.936066 0.694135 0.058037 O\n0.562164 0.690312 0.046223 O\n0.242107 0.828772 0.841369 O\n0.746473 0.882928 0.736213 O\n0.218080 0.855673 0.329340 O\n0.777477 0.906673 0.237708 O\n0.252900 0.933408 0.506570 O\n0.254222 0.920087 0.007756 O\n",
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{
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"structure_string": "Ba4 Y4 I20\n1.0\n14.584520 0.000000 0.000000\n0.000000 8.202139 0.000000\n0.000000 0.943755 10.987092\nBa Y I\n4 4 20\ndirect\n0.043328 0.054710 0.821857 Ba\n0.377033 0.401851 0.627338 Ba\n0.877033 0.598149 0.372662 Ba\n0.543328 0.945290 0.178143 Ba\n0.623386 0.001233 0.595218 Y\n0.232402 0.504670 0.126647 Y\n0.732402 0.495330 0.873353 Y\n0.123386 0.998767 0.404782 Y\n0.758433 0.976099 0.387303 I\n0.499417 0.078444 0.799984 I\n0.278173 0.147223 0.238235 I\n0.520358 0.236263 0.412710 I\n0.228739 0.323982 0.887097 I\n0.019183 0.259038 0.532115 I\n0.710317 0.200527 0.045580 I\n0.735466 0.339507 0.621595 I\n0.038082 0.417522 0.189622 I\n0.934183 0.433382 0.862891 I\n0.434183 0.566618 0.137109 I\n0.538082 0.582478 0.810378 I\n0.235466 0.660493 0.378405 I\n0.210317 0.799473 0.954420 I\n0.519183 0.740962 0.467885 I\n0.728739 0.676018 0.112903 I\n0.020358 0.763737 0.587290 I\n0.778173 0.852777 0.761765 I\n0.999417 0.921556 0.200016 I\n0.258433 0.023901 0.612697 I\n",
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{
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"structure_string": "Li2 V2 P4 O14\n1.0\n5.261302 -0.000161 0.030951\n-0.000269 8.779364 0.000074\n-2.426913 0.000128 6.489576\nLi V P O\n2 2 4 14\ndirect\n0.151557 0.471394 0.756477 Li\n0.848425 0.971388 0.243519 Li\n0.210569 0.849574 0.670110 V\n0.789439 0.349862 0.329851 V\n0.374027 0.196099 0.546510 P\n0.203088 0.780405 0.040553 P\n0.796920 0.280402 0.959463 P\n0.625967 0.696109 0.453487 P\n0.011425 0.313527 0.871278 O\n0.136158 0.672765 0.853384 O\n0.230896 0.041945 0.513547 O\n0.175798 0.333639 0.506587 O\n0.434695 0.710054 0.576394 O\n0.685012 0.422202 0.045733 O\n0.540621 0.200965 0.786904 O\n0.459372 0.700999 0.213107 O\n0.314986 0.922171 0.954209 O\n0.565319 0.210114 0.423595 O\n0.824197 0.833658 0.493449 O\n0.769122 0.541950 0.486481 O\n0.863836 0.172808 0.146652 O\n0.988571 0.813548 0.128711 O\n",
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{
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"structure_string": "Mn6 O4 F8\n1.0\n-0.000057 4.668487 -0.000004\n-0.044929 -0.000012 9.824456\n4.780160 -0.000058 -0.022525\nMn O F\n6 4 8\ndirect\n0.000485 0.341009 0.041882 Mn\n0.500476 0.492322 0.458115 Mn\n0.966316 0.666226 0.995312 Mn\n0.466327 0.167108 0.504702 Mn\n0.000793 0.991982 0.040223 Mn\n0.500792 0.841356 0.459771 Mn\n0.805781 0.491257 0.196627 O\n0.804456 0.837688 0.190540 O\n0.304454 0.995650 0.309453 O\n0.305781 0.342076 0.303366 O\n0.811253 0.167810 0.230759 F\n0.311257 0.665525 0.269246 F\n0.681989 0.663372 0.646720 F\n0.181990 0.169958 0.853275 F\n0.712174 0.004664 0.728505 F\n0.716753 0.330649 0.732497 F\n0.216756 0.502681 0.767507 F\n0.212167 0.828671 0.771498 F\n",
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{
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"structure_string": "Li4 Cr2 Si6 O16\n1.0\n-1.977510 6.338295 -0.000182\n0.000077 -0.000212 8.133045\n6.999812 -0.396791 0.000075\nLi Cr Si O\n4 2 6 16\ndirect\n0.803724 0.333152 0.241543 Li\n0.196417 0.833127 0.758487 Li\n0.607316 0.812205 0.571410 Li\n0.392623 0.312215 0.428484 Li\n0.983788 0.493376 0.640120 Cr\n0.016136 0.993452 0.360048 Cr\n0.405980 0.537822 0.058980 Si\n0.594059 0.037843 0.941021 Si\n0.228697 0.174131 0.044458 Si\n0.771300 0.674157 0.955513 Si\n0.192997 0.654850 0.342521 Si\n0.806960 0.154856 0.657444 Si\n0.998210 0.722390 0.134352 O\n0.001788 0.222320 0.865630 O\n0.341232 0.041430 0.932280 O\n0.658799 0.541418 0.067714 O\n0.376734 0.341683 0.097230 O\n0.623235 0.841692 0.902742 O\n0.763162 0.109074 0.146551 O\n0.236931 0.609110 0.853523 O\n0.406206 0.631791 0.269193 O\n0.593772 0.131852 0.730781 O\n0.224440 0.116140 0.260150 O\n0.775536 0.616162 0.739847 O\n0.134898 0.477595 0.419973 O\n0.865081 0.977598 0.580036 O\n0.243332 0.809437 0.499742 O\n0.756646 0.309425 0.500229 O\n",
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],
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"volume_molar": 7.623516543591852,
"formula_full": "Li4 Cr2 Si6 O16",
"formula_reduced": "Li2CrSi3O8",
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"updated_at": "2021-11-28T01:36:30.766000Z",
"spacegroup": 4
},
{
"id": "mp-1208782",
"created_at": "2022-09-04T14:44:14.596703Z",
"structure_string": "Sr2 Ca2 B22 H14 O44\n1.0\n20.877686 0.000000 0.000000\n0.000000 6.683516 0.000000\n0.000000 3.309333 5.895799\nSr Ca B H O\n2 2 22 14 44\ndirect\n0.366215 0.305761 0.377979 Sr\n0.866215 0.694239 0.622021 Sr\n0.480056 0.983391 0.077902 Ca\n0.980056 0.016609 0.922098 Ca\n0.494371 0.878883 0.659568 B\n0.994371 0.121117 0.340432 B\n0.016923 0.514628 0.030042 B\n0.516923 0.485372 0.969958 B\n0.212811 0.308788 0.421633 B\n0.712811 0.691212 0.578367 B\n0.017220 0.693819 0.609427 B\n0.517220 0.306181 0.390573 B\n0.339981 0.976798 0.058590 B\n0.839981 0.023202 0.941410 B\n0.235235 0.895925 0.247038 B\n0.735235 0.104075 0.752962 B\n0.498724 0.562748 0.574427 B\n0.998724 0.437252 0.425573 B\n0.861910 0.596793 0.206557 B\n0.361910 0.403207 0.793443 B\n0.355477 0.718683 0.875700 B\n0.855477 0.281317 0.124300 B\n0.119248 0.599775 0.817634 B\n0.619248 0.400225 0.182366 B\n0.335874 0.795024 0.480649 B\n0.835874 0.204976 0.519351 B\n0.124959 0.372439 0.296386 H\n0.624959 0.627561 0.703614 H\n0.142975 0.833690 0.369642 H\n0.642975 0.166310 0.630358 H\n0.609622 0.855526 0.278233 H\n0.109622 0.144474 0.721767 H\n0.221118 0.478934 0.071980 H\n0.721118 0.521066 0.928020 H\n0.742666 0.876246 0.237811 H\n0.242666 0.123754 0.762189 H\n0.122681 0.005258 0.992583 H\n0.622682 0.994742 0.007417 H\n0.210625 0.656314 0.686756 H\n0.710625 0.343686 0.313244 H\n0.992125 0.274893 0.112916 O\n0.492125 0.725107 0.887084 O\n0.087502 0.503620 0.021185 O\n0.587502 0.496380 0.978815 O\n0.754419 0.785492 0.399698 O\n0.254419 0.214508 0.600302 O\n0.498324 0.800580 0.502203 O\n0.998324 0.199420 0.497797 O\n0.361331 0.768217 0.047950 O\n0.861331 0.231783 0.952050 O\n0.185443 0.586181 0.829657 O\n0.685443 0.413819 0.170343 O\n0.495462 0.515529 0.400555 O\n0.995462 0.484471 0.599445 O\n0.871156 0.824644 0.137547 O\n0.371156 0.175356 0.862453 O\n0.088175 0.702488 0.611444 O\n0.588175 0.297512 0.388556 O\n0.990774 0.893453 0.405040 O\n0.490774 0.106547 0.594960 O\n0.245325 0.412658 0.218993 O\n0.745325 0.587342 0.781007 O\n0.169192 0.905188 0.229213 O\n0.669192 0.094812 0.770787 O\n0.489060 0.318879 0.185386 O\n0.989060 0.681121 0.814614 O\n0.000893 0.592449 0.198529 O\n0.500893 0.407551 0.801471 O\n0.366205 0.958428 0.268144 O\n0.866205 0.041572 0.731856 O\n0.350781 0.871093 0.649773 O\n0.850781 0.128907 0.350227 O\n0.147293 0.298667 0.445581 O\n0.647293 0.701333 0.554419 O\n0.589584 0.948332 0.127787 O\n0.089584 0.051668 0.872213 O\n0.855740 0.518062 0.051989 O\n0.355740 0.481938 0.948011 O\n0.360562 0.556972 0.566176 O\n0.860562 0.443028 0.433824 O\n0.269792 0.994786 0.048258 O\n0.769792 0.005214 0.951742 O\n0.264871 0.791960 0.455864 O\n0.764871 0.208040 0.544136 O\n",
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"elements": [
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"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O-Sr",
"density": 2.4450004995634695,
"density_atomic": 0.10210552986103472,
"volume": 822.6782635017292,
"volume_molar": 5.89795750357117,
"formula_full": "Sr2 Ca2 B22 H14 O44",
"formula_reduced": "SrCaB11H7O22",
"formula_anonymous": "ABC7D11E22",
"energy": -635.45597899,
"energy_per_atom": -7.5649521308333325,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.077000Z",
"spacegroup": 4
},
{
"id": "mp-1221675",
"created_at": "2022-09-04T14:44:14.628410Z",
"structure_string": "Mn2 Cr2 Si4\n1.0\n4.560709 0.000000 0.000000\n0.000000 4.543461 0.000000\n0.000000 0.061552 4.554107\nMn Cr Si\n2 2 4\ndirect\n0.362161 0.859434 0.384732 Mn\n0.862161 0.140566 0.615268 Mn\n0.637222 0.634954 0.890151 Cr\n0.137222 0.365046 0.109849 Cr\n0.347581 0.340737 0.595681 Si\n0.847581 0.659263 0.404319 Si\n0.653037 0.149257 0.100275 Si\n0.153037 0.850743 0.899725 Si\n",
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"elements": [
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],
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"density": 5.740164737350593,
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"volume": 94.36748861008004,
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"formula_full": "Mn2 Cr2 Si4",
"formula_reduced": "MnCrSi2",
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"energy": -62.0106887,
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"updated_at": "2021-11-28T01:36:39.506000Z",
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{
"id": "mp-1209842",
"created_at": "2022-09-04T14:44:14.890080Z",
"structure_string": "Ni2 P2 O10\n1.0\n4.908916 0.000000 0.000000\n0.000000 5.546201 0.000000\n0.000000 2.628469 7.592224\nNi P O\n2 2 10\ndirect\n0.285244 0.239382 0.020773 Ni\n0.785244 0.760618 0.979227 Ni\n0.350386 0.648557 0.214392 P\n0.850386 0.351443 0.785608 P\n0.385863 0.551240 0.415109 O\n0.885863 0.448760 0.584891 O\n0.517391 0.849736 0.802820 O\n0.017391 0.150264 0.197180 O\n0.496807 0.911234 0.121436 O\n0.996807 0.088766 0.878564 O\n0.494850 0.475003 0.119963 O\n0.994850 0.524997 0.880037 O\n0.039459 0.666394 0.184243 O\n0.539459 0.333606 0.815757 O\n",
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],
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"volume": 206.70463660205814,
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"formula_full": "Ni2 P2 O10",
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"updated_at": "2021-11-28T01:36:31.567000Z",
"spacegroup": 4
}
]
}