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{
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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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"spacegroup": 33
},
{
"id": "mp-573855",
"created_at": "2022-09-04T14:39:06.557416Z",
"structure_string": "La14 Ni6\n1.0\n5.054702 -8.755001 0.000000\n5.054702 8.755001 0.000000\n0.000000 0.000000 6.468251\nLa Ni\n14 6\ndirect\n0.461800 0.538200 0.319996 La\n0.333333 0.666667 0.780585 La\n0.873504 0.126496 0.492119 La\n0.747008 0.873504 0.992119 La\n0.873504 0.747008 0.492119 La\n0.076399 0.538200 0.319996 La\n0.126496 0.873504 0.992119 La\n0.538200 0.076399 0.819996 La\n0.923601 0.461800 0.819996 La\n0.666667 0.333333 0.280585 La\n0.461800 0.923601 0.319996 La\n0.252992 0.126496 0.492119 La\n0.538200 0.461800 0.819996 La\n0.126496 0.252992 0.992119 La\n0.374430 0.187215 0.051357 Ni\n0.187215 0.812785 0.551357 Ni\n0.812785 0.625570 0.051357 Ni\n0.187215 0.374430 0.551357 Ni\n0.812785 0.187215 0.051357 Ni\n0.625570 0.812785 0.551357 Ni\n",
"nsites": 20,
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"elements": [
"La",
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"volume": 572.4909383613596,
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"formula_full": "La14 Ni6",
"formula_reduced": "La7Ni3",
"formula_anonymous": "A3B7",
"energy": -108.3135858,
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"updated_at": "2021-11-28T01:34:31.962000Z",
"spacegroup": 186
},
{
"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",
"nsites": 88,
"nelements": 3,
"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",
"formula_anonymous": "A8B9C27",
"energy": -595.4292286799999,
"energy_per_atom": -6.766241234999999,
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"spacegroup": 1
},
{
"id": "mp-23403",
"created_at": "2022-09-04T14:39:06.562941Z",
"structure_string": "Sb16 I16 F80\n1.0\n16.457678 0.000000 0.000000\n0.000000 8.560844 0.000000\n0.000000 2.862381 16.816793\nSb I F\n16 16 80\ndirect\n0.219234 0.136941 0.274850 Sb\n0.719234 0.863059 0.225150 Sb\n0.780766 0.863059 0.725150 Sb\n0.280766 0.136941 0.774850 Sb\n0.240158 0.022405 0.033351 Sb\n0.740158 0.977595 0.466649 Sb\n0.759842 0.977595 0.966649 Sb\n0.259842 0.022405 0.533351 Sb\n0.994833 0.912534 0.268967 Sb\n0.494833 0.087466 0.231033 Sb\n0.005167 0.087466 0.731033 Sb\n0.505167 0.912534 0.768967 Sb\n0.286055 0.586056 0.302805 Sb\n0.786055 0.413944 0.197195 Sb\n0.713945 0.413944 0.697195 Sb\n0.213945 0.586056 0.802805 Sb\n0.507647 0.730031 0.520002 I\n0.007647 0.269969 0.979998 I\n0.492353 0.269969 0.479998 I\n0.992353 0.730031 0.020002 I\n0.584590 0.498162 0.405655 I\n0.084590 0.501838 0.094345 I\n0.415410 0.501838 0.594345 I\n0.915410 0.498162 0.905655 I\n0.518906 0.652131 0.085538 I\n0.018906 0.347869 0.414462 I\n0.481094 0.347869 0.914462 I\n0.981094 0.652131 0.585538 I\n0.384145 0.569709 0.021932 I\n0.884145 0.430291 0.478068 I\n0.615855 0.430291 0.978068 I\n0.115855 0.569709 0.521932 I\n0.174295 0.280131 0.182593 F\n0.674295 0.719869 0.317407 F\n0.825705 0.719869 0.817407 F\n0.325705 0.280131 0.682593 F\n0.249708 0.995244 0.647499 F\n0.749708 0.004756 0.852501 F\n0.750292 0.004756 0.352501 F\n0.250292 0.995244 0.147499 F\n0.280828 0.805230 0.311666 F\n0.780828 0.194770 0.188334 F\n0.719172 0.194770 0.688334 F\n0.219172 0.805230 0.811666 F\n0.242942 0.245445 0.524746 F\n0.742942 0.754555 0.975254 F\n0.757058 0.754555 0.475254 F\n0.257058 0.245445 0.024746 F\n0.375988 0.055564 0.544527 F\n0.875988 0.944436 0.955473 F\n0.624012 0.944436 0.455473 F\n0.124012 0.055564 0.044527 F\n0.139748 0.224080 0.342038 F\n0.639748 0.775920 0.157962 F\n0.860252 0.775920 0.657962 F\n0.360252 0.224080 0.842038 F\n0.289562 0.353796 0.296630 F\n0.789562 0.646204 0.203370 F\n0.710438 0.646204 0.703370 F\n0.210438 0.353796 0.796630 F\n0.113007 0.974236 0.260720 F\n0.613007 0.025764 0.239280 F\n0.886993 0.025764 0.739280 F\n0.386993 0.974236 0.760720 F\n0.276711 0.049873 0.419081 F\n0.776711 0.950127 0.080919 F\n0.723289 0.950127 0.580919 F\n0.223289 0.049873 0.919081 F\n0.146677 0.986951 0.520455 F\n0.646677 0.013049 0.979545 F\n0.853323 0.013049 0.479545 F\n0.353323 0.986951 0.020455 F\n0.280681 0.800325 0.540570 F\n0.780681 0.199675 0.959430 F\n0.719319 0.199675 0.459430 F\n0.219319 0.800325 0.040570 F\n0.974897 0.100936 0.311707 F\n0.474897 0.899064 0.188293 F\n0.025103 0.899064 0.688293 F\n0.525103 0.100936 0.811707 F\n0.018242 0.798976 0.372561 F\n0.518242 0.201024 0.127439 F\n0.981758 0.201024 0.627439 F\n0.481758 0.798976 0.872561 F\n0.021847 0.729402 0.224274 F\n0.521847 0.270598 0.275726 F\n0.978153 0.270598 0.775726 F\n0.478153 0.729402 0.724274 F\n0.378673 0.552624 0.370763 F\n0.878673 0.447376 0.129237 F\n0.621327 0.447376 0.629237 F\n0.121327 0.552624 0.870763 F\n0.979818 0.027819 0.164056 F\n0.479818 0.972181 0.335944 F\n0.020182 0.972181 0.835944 F\n0.520182 0.027819 0.664056 F\n0.382459 0.148292 0.221401 F\n0.882459 0.851708 0.278599 F\n0.617541 0.851708 0.778599 F\n0.117541 0.148292 0.721401 F\n0.691941 0.400121 0.263184 F\n0.191941 0.599879 0.236816 F\n0.308059 0.599879 0.736816 F\n0.808059 0.400121 0.763184 F\n0.717876 0.471020 0.105184 F\n0.217876 0.528980 0.394816 F\n0.282124 0.528980 0.894816 F\n0.782124 0.471020 0.605184 F\n0.854502 0.380369 0.288453 F\n0.354502 0.619631 0.211547 F\n0.145498 0.619631 0.711547 F\n0.645498 0.380369 0.788453 F\n",
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"volume": 2369.345107405132,
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"formula_full": "Sb16 I16 F80",
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"energy": -498.54718044,
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"spacegroup": 14
},
{
"id": "mp-4271",
"created_at": "2022-09-04T14:39:06.033944Z",
"structure_string": "Eu2 Ta2 O8\n1.0\n5.632070 3.581244 0.000000\n-5.632070 3.581244 0.000000\n0.000000 3.292252 3.958528\nEu Ta O\n2 2 8\ndirect\n0.633354 0.366646 0.750000 Eu\n0.366646 0.633354 0.250000 Eu\n0.097456 0.902544 0.750000 Ta\n0.902544 0.097456 0.250000 Ta\n0.796064 0.735594 0.205760 O\n0.264406 0.203936 0.294240 O\n0.203936 0.264406 0.794240 O\n0.735594 0.796064 0.705760 O\n0.359184 0.944395 0.837744 O\n0.055605 0.640816 0.662256 O\n0.640816 0.055605 0.162256 O\n0.944395 0.359184 0.337744 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 8.254768392514315,
"density_atomic": 0.07514767934204947,
"volume": 159.68556986809446,
"volume_molar": 8.01374149238733,
"formula_full": "Eu2 Ta2 O8",
"formula_reduced": "EuTaO4",
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"energy": -124.02357175999998,
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"updated_at": "2021-11-28T01:34:31.330000Z",
"spacegroup": 15
},
{
"id": "mp-1208897",
"created_at": "2022-09-04T14:39:06.575966Z",
"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",
"nsites": 5,
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],
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"density": 4.235435403274222,
"density_atomic": 0.03485755466102233,
"volume": 143.44092833313385,
"volume_molar": 17.276429223344085,
"formula_full": "Sr1 Mg2 In2",
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"energy": -11.75615554,
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"spacegroup": 139
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{
"id": "mp-729824",
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