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{
"id": "mp-752596",
"created_at": "2022-09-04T14:39:06.834513Z",
"structure_string": "Yb4 Sm4 O12\n1.0\n5.883046 0.000000 0.000000\n0.000000 5.981304 0.000000\n0.000000 0.000000 8.430255\nYb Sm O\n4 4 12\ndirect\n0.499722 0.021590 0.733389 Yb\n0.999722 0.478410 0.233389 Yb\n0.000278 0.521590 0.733389 Yb\n0.500278 0.978410 0.233389 Yb\n0.999335 0.041674 0.464158 Sm\n0.499335 0.458326 0.964158 Sm\n0.500665 0.541674 0.464158 Sm\n0.000665 0.958326 0.964158 Sm\n0.638808 0.094448 0.991525 O\n0.140318 0.115195 0.196226 O\n0.208246 0.235329 0.839505 O\n0.708246 0.264671 0.339505 O\n0.640318 0.384805 0.696226 O\n0.138808 0.405552 0.491525 O\n0.861192 0.594448 0.991525 O\n0.359682 0.615195 0.196226 O\n0.291754 0.735329 0.839505 O\n0.791754 0.764671 0.339505 O\n0.859682 0.884805 0.696226 O\n0.361192 0.905552 0.491525 O\n",
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{
"id": "mp-972439",
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"structure_string": "Zn6 P4 O16\n1.0\n9.140469 0.000000 0.000000\n0.000000 4.990593 0.000000\n0.000000 4.905765 6.626192\nZn P O\n6 4 16\ndirect\n0.371074 0.304280 0.665811 Zn\n0.871074 0.695720 0.834189 Zn\n0.628926 0.695720 0.334189 Zn\n0.128926 0.304280 0.165811 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.687952 0.184857 0.830829 P\n0.187952 0.815143 0.669171 P\n0.312048 0.815143 0.169171 P\n0.812048 0.184857 0.330829 P\n0.848016 0.138729 0.788566 O\n0.348016 0.861271 0.711434 O\n0.151984 0.861271 0.211434 O\n0.651984 0.138729 0.288566 O\n0.588911 0.304282 0.647342 O\n0.088911 0.695718 0.852658 O\n0.411089 0.695718 0.352658 O\n0.911089 0.304282 0.147342 O\n0.681993 0.456794 0.869910 O\n0.181993 0.543206 0.630090 O\n0.318007 0.543206 0.130090 O\n0.818007 0.456794 0.369910 O\n0.628581 0.846340 0.018970 O\n0.128581 0.153660 0.481030 O\n0.371419 0.153660 0.981030 O\n0.871419 0.846340 0.518970 O\n",
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"formula_full": "Zn6 P4 O16",
"formula_reduced": "Zn3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -169.05923564999998,
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{
"id": "mp-772389",
"created_at": "2022-09-04T14:39:06.562747Z",
"structure_string": "Ba18 Rh16 O54\n1.0\n10.124570 0.000000 0.000000\n5.020373 8.794071 0.000000\n1.734244 2.810928 14.863492\nBa Rh O\n18 16 54\ndirect\n0.016458 0.749259 0.759980 Ba\n0.322169 0.985452 0.078050 Ba\n0.338832 0.686097 0.926799 Ba\n0.008391 0.347869 0.920581 Ba\n0.649007 0.953759 0.259129 Ba\n0.332063 0.583333 0.254832 Ba\n0.673572 0.804054 0.575190 Ba\n0.340580 0.465378 0.581271 Ba\n0.005671 0.125979 0.591408 Ba\n0.659329 0.530873 0.418908 Ba\n0.327231 0.201731 0.421084 Ba\n0.991378 0.870464 0.416547 Ba\n0.706011 0.373687 0.761758 Ba\n0.329462 0.064224 0.758849 Ba\n0.661234 0.309237 0.090041 Ba\n0.988566 0.652135 0.077359 Ba\n0.677721 0.018391 0.919368 Ba\n0.960242 0.264092 0.260713 Ba\n0.004980 0.998915 0.986984 Rh\n0.312870 0.913873 0.321058 Rh\n0.333826 0.832114 0.499727 Rh\n0.999652 0.501718 0.499019 Rh\n0.364497 0.743765 0.676509 Rh\n0.017829 0.429001 0.675450 Rh\n0.332602 0.333036 0.999731 Rh\n0.666180 0.669971 0.998854 Rh\n0.685971 0.708043 0.818629 Rh\n0.353538 0.373002 0.820528 Rh\n0.987962 0.954120 0.173976 Rh\n0.305154 0.294239 0.177000 Rh\n0.647033 0.636152 0.176085 Rh\n0.979931 0.579752 0.320136 Rh\n0.663832 0.172544 0.488418 Rh\n0.678287 0.090052 0.674611 Rh\n0.007030 0.852551 0.925995 O\n0.224363 0.855692 0.762967 O\n0.136797 0.944118 0.254988 O\n0.009127 0.620437 0.586522 O\n0.346926 0.939179 0.595267 O\n0.194918 0.788509 0.595719 O\n0.148116 0.822823 0.086781 O\n0.523887 0.840264 0.899782 O\n0.194520 0.508418 0.901076 O\n0.472995 0.877049 0.404044 O\n0.143741 0.538619 0.403647 O\n0.325449 0.722495 0.403846 O\n0.699484 0.882048 0.735370 O\n0.206175 0.387465 0.736167 O\n0.023273 0.244086 0.744874 O\n0.554740 0.698690 0.734269 O\n0.386974 0.536764 0.737093 O\n0.460847 0.800451 0.229535 O\n0.120172 0.461020 0.228726 O\n0.820400 0.986308 0.576822 O\n0.500181 0.642919 0.570894 O\n0.159060 0.312544 0.577897 O\n0.166309 0.315814 0.077727 O\n0.848122 0.974790 0.082446 O\n0.657968 0.809365 0.077392 O\n0.323975 0.465209 0.085030 O\n0.506251 0.648372 0.083983 O\n0.339100 0.202456 0.913234 O\n0.824932 0.692562 0.912416 O\n0.675685 0.536214 0.912786 O\n0.495467 0.351216 0.914092 O\n0.172489 0.016123 0.926778 O\n0.171288 0.018760 0.421929 O\n0.841272 0.689170 0.419342 O\n0.498061 0.360007 0.431799 O\n0.525330 0.201118 0.764427 O\n0.881606 0.548293 0.767517 O\n0.783277 0.636262 0.260956 O\n0.973773 0.776890 0.254244 O\n0.449237 0.277050 0.255928 O\n0.277052 0.128731 0.261339 O\n0.638879 0.463974 0.253902 O\n0.668239 0.277757 0.592808 O\n0.519488 0.129802 0.584483 O\n0.856406 0.464230 0.593558 O\n0.808140 0.498551 0.097170 O\n0.470395 0.158851 0.098412 O\n0.844061 0.180337 0.923678 O\n0.988148 0.392743 0.403569 O\n0.661315 0.035434 0.421229 O\n0.824363 0.200065 0.426554 O\n0.843788 0.062437 0.740863 O\n0.820066 0.101540 0.235729 O\n0.997500 0.124391 0.082355 O\n",
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"elements": [
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"Rh",
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],
"chemical_system": "Ba-O-Rh",
"density": 6.251657674857963,
"density_atomic": 0.06649596047894168,
"volume": 1323.3886594941107,
"volume_molar": 9.056400895069597,
"formula_full": "Ba18 Rh16 O54",
"formula_reduced": "Ba9Rh8O27",
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"energy": -595.4292286799999,
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"updated_at": "2021-11-28T01:34:25.307000Z",
"spacegroup": 1
},
{
"id": "mp-766303",
"created_at": "2022-09-04T14:39:06.027376Z",
"structure_string": "Ba2 Ca7 I18\n1.0\n10.371577 0.000000 0.000000\n-0.958979 11.174171 0.000000\n-5.013840 -1.572907 10.209068\nBa Ca I\n2 7 18\ndirect\n0.692277 0.390098 0.231673 Ba\n0.307723 0.609902 0.768327 Ba\n0.795003 0.818284 0.117376 Ca\n0.000000 0.500000 0.000000 Ca\n0.799492 0.789482 0.611347 Ca\n0.593756 0.113483 0.703201 Ca\n0.406244 0.886517 0.296799 Ca\n0.200508 0.210518 0.388653 Ca\n0.204997 0.181716 0.882624 Ca\n0.878823 0.087159 0.242149 I\n0.863160 0.698460 0.371261 I\n0.940052 0.560676 0.720474 I\n0.917988 0.222428 0.898247 I\n0.708433 0.029326 0.500725 I\n0.475127 0.817927 0.060244 I\n0.488586 0.658972 0.425853 I\n0.662236 0.857308 0.809369 I\n0.314389 0.459408 0.029590 I\n0.685611 0.540592 0.970410 I\n0.337764 0.142692 0.190631 I\n0.511414 0.341028 0.574147 I\n0.524873 0.182073 0.939756 I\n0.291567 0.970674 0.499275 I\n0.082012 0.777572 0.101753 I\n0.059948 0.439324 0.279526 I\n0.136840 0.301540 0.628739 I\n0.121177 0.912841 0.757851 I\n",
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"density": 3.9851234209538924,
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"volume": 1183.167429115338,
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"formula_full": "Ba2 Ca7 I18",
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"energy": -95.44746026,
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{
"id": "mp-1215997",
"created_at": "2022-09-04T14:39:05.807986Z",
"structure_string": "Y1 In1\n1.0\n2.494358 2.494358 0.000000\n-2.494358 2.494358 0.000000\n0.000000 0.000000 4.278977\nY In\n1 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 In\n",
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{
"id": "mp-1208897",
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"structure_string": "Sr1 Mg2 In2\n1.0\n-2.347276 2.347276 6.508558\n2.347276 -2.347276 6.508558\n2.347276 2.347276 -6.508558\nSr Mg In\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Mg\n0.250000 0.750000 0.500000 Mg\n0.389708 0.389708 0.000000 In\n0.610292 0.610292 0.000000 In\n",
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{
"id": "mp-1232079",
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"structure_string": "Nd8 Mg4 S16\n1.0\n7.591602 -0.110177 0.691954\n-0.184154 8.799200 1.330536\n0.260384 0.340764 11.934687\nNd Mg S\n8 4 16\ndirect\n0.136326 0.706035 0.658294 Nd\n0.863674 0.293965 0.341706 Nd\n0.247762 0.869559 0.997215 Nd\n0.752238 0.130441 0.002785 Nd\n0.368624 0.552642 0.334531 Nd\n0.631376 0.447358 0.665469 Nd\n0.360918 0.027498 0.345728 Nd\n0.639082 0.972502 0.654272 Nd\n0.139555 0.207143 0.685689 Mg\n0.860445 0.792857 0.314311 Mg\n0.248027 0.389003 0.993324 Mg\n0.751973 0.610997 0.006676 Mg\n0.099175 0.639886 0.887739 S\n0.900825 0.360114 0.112261 S\n0.115361 0.165982 0.892294 S\n0.884639 0.834018 0.107706 S\n0.149403 0.770671 0.393604 S\n0.850597 0.229329 0.606396 S\n0.201206 0.280324 0.378185 S\n0.798794 0.719676 0.621815 S\n0.296423 0.993882 0.609081 S\n0.703577 0.006118 0.390919 S\n0.300360 0.454556 0.602601 S\n0.699640 0.545444 0.397399 S\n0.396864 0.085797 0.117048 S\n0.603136 0.914203 0.882952 S\n0.403670 0.588797 0.104787 S\n0.596330 0.411203 0.895213 S\n",
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"volume": 791.8862316308614,
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{
"id": "mp-1213221",
"created_at": "2022-09-04T14:39:06.596967Z",
"structure_string": "Er6 Ge6 Rh12\n1.0\n2.790634 -4.833520 0.000000\n2.790634 4.833520 0.000000\n0.000000 0.000000 15.489779\nEr Ge Rh\n6 6 12\ndirect\n0.333333 0.666667 0.538238 Er\n0.666667 0.333333 0.461762 Er\n0.666667 0.333333 0.038238 Er\n0.333333 0.666667 0.961762 Er\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n0.000000 0.000000 0.250000 Ge\n0.000000 0.000000 0.750000 Ge\n0.333333 0.666667 0.250000 Ge\n0.666667 0.333333 0.750000 Ge\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.168399 0.336798 0.127060 Rh\n0.831601 0.663202 0.872940 Rh\n0.663202 0.831601 0.127060 Rh\n0.831601 0.663202 0.627060 Rh\n0.336798 0.168399 0.872940 Rh\n0.168399 0.336798 0.372940 Rh\n0.168399 0.831601 0.127060 Rh\n0.336798 0.168399 0.627060 Rh\n0.831601 0.168399 0.872940 Rh\n0.663202 0.831601 0.372940 Rh\n0.831601 0.168399 0.627060 Rh\n0.168399 0.831601 0.372940 Rh\n",
"nsites": 24,
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"density": 10.62701044890881,
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"volume": 417.8704091423652,
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"formula_full": "Er6 Ge6 Rh12",
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{
"id": "mp-780886",
"created_at": "2022-09-04T14:39:06.597512Z",
"structure_string": "Mn3 Cr3 Co2 O16\n1.0\n5.815800 0.000127 -0.028161\n-2.907785 5.036556 -0.000013\n-0.044784 -0.025933 8.698247\nMn Cr Co O\n3 3 2 16\ndirect\n0.658794 0.829410 0.211334 Mn\n0.828078 0.661892 0.712558 Mn\n0.828075 0.166231 0.712547 Mn\n0.162564 0.832876 0.200479 Cr\n0.162617 0.329681 0.200471 Cr\n0.324252 0.162144 0.701114 Cr\n0.338100 0.669054 0.483109 Co\n0.667595 0.333806 0.982468 Co\n0.173015 0.832265 0.606152 O\n0.059624 0.529804 0.339794 O\n0.339896 0.669937 0.092892 O\n0.994769 0.997388 0.314065 O\n0.992105 0.996089 0.818706 O\n0.173012 0.340766 0.606146 O\n0.476269 0.952533 0.342304 O\n0.476291 0.523759 0.342301 O\n0.348429 0.174197 0.106518 O\n0.659569 0.829802 0.602171 O\n0.523166 0.473839 0.844083 O\n0.523165 0.049373 0.844071 O\n0.671786 0.335920 0.599721 O\n0.832035 0.656737 0.103465 O\n0.954744 0.477383 0.845788 O\n0.832047 0.175315 0.103464 O\n",
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{
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}