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{
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"results": [
{
"id": "mp-625596",
"created_at": "2022-09-04T14:43:22.344268Z",
"structure_string": "H36 Br4 O16\n1.0\n12.053278 0.000000 0.000000\n0.000000 6.889555 0.000000\n0.000000 2.498434 7.055638\nH Br O\n36 4 16\ndirect\n0.671786 0.674785 0.998075 H\n0.742424 0.886207 0.022811 H\n0.242424 0.113793 0.977189 H\n0.171786 0.325215 0.001925 H\n0.824497 0.023825 0.149737 H\n0.746274 0.172875 0.987132 H\n0.324497 0.976175 0.850263 H\n0.246274 0.827125 0.012868 H\n0.816801 0.463379 0.806725 H\n0.748790 0.356748 0.688388 H\n0.316801 0.536621 0.193275 H\n0.248790 0.643252 0.311612 H\n0.690569 0.298946 0.376155 H\n0.812348 0.385242 0.357858 H\n0.190569 0.701054 0.623845 H\n0.312348 0.614758 0.642142 H\n0.818198 0.963613 0.546423 H\n0.712859 0.821886 0.551328 H\n0.758007 0.799737 0.820153 H\n0.318198 0.036387 0.453577 H\n0.212859 0.178114 0.448672 H\n0.258007 0.200263 0.179847 H\n0.557895 0.803465 0.352624 H\n0.643301 0.607474 0.422142 H\n0.143301 0.392526 0.577858 H\n0.057895 0.196535 0.647376 H\n0.495594 0.491096 0.849935 H\n0.477074 0.346848 0.714752 H\n0.530775 0.591737 0.609335 H\n0.995594 0.508904 0.150065 H\n0.977074 0.653152 0.285248 H\n0.030775 0.408263 0.390665 H\n0.494138 0.952407 0.072445 H\n0.506351 0.104594 0.185715 H\n0.994138 0.047593 0.927555 H\n0.006351 0.895406 0.814285 H\n0.493091 0.048846 0.723384 Br\n0.993091 0.951154 0.276616 Br\n0.529102 0.462555 0.130629 Br\n0.029102 0.537445 0.869371 Br\n0.743122 0.752408 0.967685 O\n0.243122 0.247592 0.032315 O\n0.747945 0.036170 0.096103 O\n0.247945 0.963830 0.903897 O\n0.748722 0.384465 0.809407 O\n0.248722 0.615535 0.190593 O\n0.749407 0.342278 0.444729 O\n0.249407 0.657722 0.555271 O\n0.780349 0.837753 0.620626 O\n0.280349 0.162247 0.379374 O\n0.601176 0.704266 0.466898 O\n0.101176 0.295734 0.533102 O\n0.472325 0.496861 0.716315 O\n0.972325 0.503139 0.283685 O\n0.487564 0.959961 0.200999 O\n0.987564 0.040039 0.799001 O\n",
"nsites": 56,
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"elements": [
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],
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"volume": 585.9123272916028,
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"formula_full": "H36 Br4 O16",
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"formula_anonymous": "AB4C9",
"energy": -273.37945239,
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"updated_at": "2021-11-28T01:36:07.915000Z",
"spacegroup": 4
},
{
"id": "mp-556856",
"created_at": "2022-09-04T14:43:17.212613Z",
"structure_string": "Ba2 C2 S2 N2 Cl2\n1.0\n4.689795 0.000000 0.000000\n0.000000 5.913086 0.000000\n0.000000 1.348656 8.802258\nBa C S N Cl\n2 2 2 2 2\ndirect\n0.250000 0.210103 0.698589 Ba\n0.750000 0.789897 0.301411 Ba\n0.750000 0.606063 0.845616 C\n0.250000 0.393937 0.154384 C\n0.250000 0.140144 0.103896 S\n0.750000 0.859856 0.896104 S\n0.750000 0.420989 0.809048 N\n0.250000 0.579011 0.190952 N\n0.750000 0.252174 0.451632 Cl\n0.250000 0.747826 0.548368 Cl\n",
"nsites": 10,
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"elements": [
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"C",
"S",
"N",
"Cl"
],
"chemical_system": "Ba-C-Cl-N-S",
"density": 3.1410160150463624,
"density_atomic": 0.040967348036233524,
"volume": 244.09683514674936,
"volume_molar": 14.6998550032424,
"formula_full": "Ba2 C2 S2 N2 Cl2",
"formula_reduced": "BaCSNCl",
"formula_anonymous": "ABCDE",
"energy": -64.97241759,
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"updated_at": "2021-11-28T01:36:04.197000Z",
"spacegroup": 11
},
{
"id": "mp-561084",
"created_at": "2022-09-04T14:48:23.477485Z",
"structure_string": "Nd16 Al8 O36\n1.0\n10.953503 0.000000 0.000000\n0.000000 7.791948 0.000000\n0.000000 3.796148 10.803896\nNd Al O\n16 8 36\ndirect\n0.375747 0.334144 0.070556 Nd\n0.398941 0.523943 0.711928 Nd\n0.898941 0.476057 0.788072 Nd\n0.623083 0.164383 0.913146 Nd\n0.913861 0.974158 0.810151 Nd\n0.101059 0.523943 0.211928 Nd\n0.875747 0.665856 0.429444 Nd\n0.086139 0.025842 0.189849 Nd\n0.601059 0.476057 0.288072 Nd\n0.123083 0.835617 0.586854 Nd\n0.586139 0.974158 0.310151 Nd\n0.124253 0.334144 0.570556 Nd\n0.876917 0.164383 0.413146 Nd\n0.624253 0.665856 0.929444 Nd\n0.376917 0.835617 0.086854 Nd\n0.413861 0.025842 0.689849 Nd\n0.188957 0.651771 0.880885 Al\n0.809035 0.776442 0.129017 Al\n0.811043 0.348229 0.119115 Al\n0.190965 0.223558 0.870983 Al\n0.690965 0.776442 0.629017 Al\n0.311043 0.651771 0.380885 Al\n0.688957 0.348229 0.619115 Al\n0.309035 0.223558 0.370983 Al\n0.008921 0.567705 0.603406 O\n0.996431 0.076337 0.606331 O\n0.272353 0.640947 0.532344 O\n0.221892 0.782691 0.253077 O\n0.741813 0.565604 0.617402 O\n0.003569 0.923663 0.393669 O\n0.721892 0.217309 0.246923 O\n0.772353 0.359053 0.967656 O\n0.537016 0.298606 0.673406 O\n0.266356 0.079530 0.518878 O\n0.258187 0.434396 0.382598 O\n0.035364 0.218082 0.834081 O\n0.241813 0.434396 0.882598 O\n0.491079 0.567705 0.103406 O\n0.535364 0.781918 0.665919 O\n0.727647 0.359053 0.467656 O\n0.758187 0.565604 0.117402 O\n0.724279 0.768178 0.263702 O\n0.224279 0.231822 0.236298 O\n0.766356 0.920470 0.981122 O\n0.778108 0.217309 0.746923 O\n0.227647 0.640947 0.032344 O\n0.496431 0.923663 0.893669 O\n0.991079 0.432295 0.396594 O\n0.037016 0.701394 0.826594 O\n0.733644 0.920470 0.481122 O\n0.508921 0.432295 0.896594 O\n0.462984 0.701394 0.326594 O\n0.278108 0.782691 0.753077 O\n0.964636 0.781918 0.165919 O\n0.503569 0.076337 0.106331 O\n0.233644 0.079530 0.018878 O\n0.464636 0.218082 0.334081 O\n0.775721 0.768178 0.763702 O\n0.962984 0.298606 0.173406 O\n0.275721 0.231822 0.736298 O\n",
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"elements": [
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"density": 5.581997892998528,
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"volume": 922.1030787676079,
"volume_molar": 9.255057559279837,
"formula_full": "Nd16 Al8 O36",
"formula_reduced": "Nd4Al2O9",
"formula_anonymous": "A2B4C9",
"energy": -507.34992433,
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"spacegroup": 14
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{
"id": "mp-675065",
"created_at": "2022-09-04T14:46:06.388239Z",
"structure_string": "Er8 Zr6 O24\n1.0\n6.392156 0.000000 0.000000\n-1.040927 6.334991 0.000000\n-2.109270 -2.407124 12.429228\nEr Zr O\n8 6 24\ndirect\n0.390201 0.862602 0.096775 Er\n0.309379 0.609941 0.819274 Er\n0.303088 0.611109 0.319254 Er\n0.860269 0.691423 0.445941 Er\n0.690621 0.390059 0.180726 Er\n0.139731 0.308577 0.554059 Er\n0.609799 0.137398 0.903225 Er\n0.696912 0.388891 0.680746 Er\n0.389552 0.856384 0.593440 Zr\n0.004991 0.005407 0.752437 Zr\n0.856010 0.681521 0.945050 Zr\n0.143990 0.318479 0.054950 Zr\n0.995009 0.994593 0.247563 Zr\n0.610448 0.143616 0.406560 Zr\n0.317913 0.944336 0.788045 O\n0.041194 0.905634 0.088412 O\n0.321658 0.959172 0.294853 O\n0.586226 0.818990 0.962427 O\n0.072849 0.920561 0.593234 O\n0.921946 0.688690 0.788814 O\n0.569665 0.829667 0.463388 O\n0.172355 0.574573 0.965552 O\n0.926026 0.682176 0.278139 O\n0.408116 0.565049 0.158157 O\n0.184766 0.591642 0.468558 O\n0.591884 0.434951 0.841843 O\n0.423265 0.582290 0.658907 O\n0.827645 0.425427 0.034448 O\n0.576735 0.417710 0.341093 O\n0.078054 0.311310 0.211186 O\n0.815234 0.408358 0.531442 O\n0.413774 0.181010 0.037573 O\n0.073974 0.317824 0.721861 O\n0.958806 0.094366 0.911588 O\n0.430335 0.170333 0.536612 O\n0.682087 0.055664 0.211955 O\n0.927151 0.079439 0.406766 O\n0.678342 0.040828 0.705147 O\n",
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"formula_full": "Er8 Zr6 O24",
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"spacegroup": 2
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{
"id": "mp-1403065",
"created_at": "2022-09-04T14:47:10.657732Z",
"structure_string": "Ti1 Zn1 F6\n1.0\n4.800671 -2.669759 0.000000\n4.800671 2.669759 0.000000\n3.315960 0.000000 4.379323\nTi Zn F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Zn\n0.673607 0.847888 0.238174 F\n0.847888 0.238174 0.673607 F\n0.761826 0.326393 0.152112 F\n0.152112 0.761826 0.326393 F\n0.326393 0.152112 0.761826 F\n0.238174 0.673607 0.847888 F\n",
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"formula_full": "Ti1 Zn1 F6",
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"spacegroup": 148
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{
"id": "mp-1045783",
"created_at": "2022-09-04T14:46:01.576376Z",
"structure_string": "Mg2 Mn2 P8 O24\n1.0\n4.228912 6.041598 0.000000\n-4.228912 6.041598 0.000000\n0.000000 5.019842 8.975444\nMg Mn P O\n2 2 8 24\ndirect\n0.959352 0.040648 0.750000 Mg\n0.040648 0.959352 0.250000 Mg\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.315157 0.294111 0.692768 P\n0.705889 0.684843 0.807232 P\n0.684843 0.705889 0.307232 P\n0.294111 0.315157 0.192768 P\n0.730729 0.251046 0.478828 P\n0.748954 0.269271 0.021172 P\n0.269271 0.748954 0.521172 P\n0.251046 0.730729 0.978828 P\n0.310928 0.531029 0.646240 O\n0.468971 0.689072 0.853760 O\n0.689072 0.468971 0.353760 O\n0.531029 0.310928 0.146240 O\n0.504055 0.214115 0.564927 O\n0.785885 0.495945 0.935073 O\n0.495945 0.785885 0.435073 O\n0.214115 0.504055 0.064927 O\n0.348806 0.195479 0.840815 O\n0.804521 0.651194 0.659185 O\n0.651194 0.804521 0.159185 O\n0.195479 0.348806 0.340815 O\n0.128885 0.272045 0.676416 O\n0.727955 0.871115 0.823584 O\n0.871115 0.727955 0.323584 O\n0.272045 0.128885 0.176416 O\n0.812344 0.274845 0.584289 O\n0.725155 0.187656 0.915711 O\n0.187656 0.725155 0.415711 O\n0.274845 0.812344 0.084289 O\n0.846495 0.094351 0.402823 O\n0.905649 0.153505 0.097177 O\n0.153505 0.905649 0.597177 O\n0.094351 0.846495 0.902823 O\n",
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"formula_full": "Mg2 Mn2 P8 O24",
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{
"id": "mp-558428",
"created_at": "2022-09-04T14:40:59.436843Z",
"structure_string": "Ba9 Sc2 Si6 O24\n1.0\n7.953894 -4.999904 0.000000\n7.953894 4.999904 0.000000\n4.810899 0.000000 8.069617\nBa Sc Si O\n9 2 6 24\ndirect\n0.562727 0.863947 0.247557 Ba\n0.663384 0.663384 0.663384 Ba\n0.752443 0.437273 0.136053 Ba\n0.863947 0.247557 0.562727 Ba\n0.000000 0.000000 0.000000 Ba\n0.136053 0.752443 0.437273 Ba\n0.437273 0.136053 0.752443 Ba\n0.336616 0.336616 0.336616 Ba\n0.247557 0.562727 0.863947 Ba\n0.835161 0.835161 0.835161 Sc\n0.164839 0.164839 0.164839 Sc\n0.415223 0.763602 0.050322 Si\n0.050322 0.415223 0.763602 Si\n0.763602 0.050322 0.415223 Si\n0.949678 0.584777 0.236398 Si\n0.236398 0.949678 0.584777 Si\n0.584777 0.236398 0.949678 Si\n0.364035 0.726049 0.929334 O\n0.904378 0.717172 0.060877 O\n0.095622 0.282828 0.939123 O\n0.929334 0.364035 0.726049 O\n0.772940 0.568767 0.379277 O\n0.379277 0.772940 0.568767 O\n0.717172 0.060877 0.904378 O\n0.060877 0.904378 0.717172 O\n0.635965 0.273951 0.070666 O\n0.050991 0.395816 0.209552 O\n0.949009 0.604184 0.790448 O\n0.568767 0.379277 0.772940 O\n0.395816 0.209552 0.050991 O\n0.273951 0.070666 0.635965 O\n0.790448 0.949009 0.604184 O\n0.620723 0.227060 0.431233 O\n0.070666 0.635965 0.273951 O\n0.431233 0.620723 0.227060 O\n0.604184 0.790448 0.949009 O\n0.939123 0.095622 0.282828 O\n0.726049 0.929334 0.364035 O\n0.227060 0.431233 0.620723 O\n0.282828 0.939123 0.095622 O\n0.209552 0.050991 0.395816 O\n",
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{
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{
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}