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{
"id": "mp-1215080",
"created_at": "2022-09-04T14:39:07.800906Z",
"structure_string": "Ag12 S1 Br1\n1.0\n19.427257 0.000000 0.000000\n0.000000 19.427257 0.000000\n0.000000 0.000000 19.427257\nAg S Br\n12 1 1\ndirect\n0.097807 0.500000 0.000000 Ag\n0.902193 0.500000 0.000000 Ag\n0.000000 0.097807 0.500000 Ag\n0.500000 0.097807 0.000000 Ag\n0.000000 0.902193 0.500000 Ag\n0.500000 0.902193 0.000000 Ag\n0.500000 0.000000 0.097807 Ag\n0.097807 0.000000 0.500000 Ag\n0.500000 0.000000 0.902193 Ag\n0.902193 0.000000 0.500000 Ag\n0.000000 0.500000 0.097807 Ag\n0.000000 0.500000 0.902193 Ag\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 Br\n",
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{
"id": "mp-29694",
"created_at": "2022-09-04T14:39:08.537010Z",
"structure_string": "K4 Au4 Br16\n1.0\n6.856801 0.000000 0.000000\n0.000000 9.609528 0.000000\n0.000000 1.762100 13.027760\nK Au Br\n4 4 16\ndirect\n0.556207 0.211052 0.816753 K\n0.943793 0.211052 0.316753 K\n0.443793 0.788948 0.183247 K\n0.056207 0.788948 0.683247 K\n0.500000 0.500000 0.500000 Au\n0.000000 0.500000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.239658 0.662036 0.426314 Br\n0.260342 0.662036 0.926314 Br\n0.760342 0.337964 0.573686 Br\n0.739658 0.337964 0.073686 Br\n0.706842 0.871345 0.953138 Br\n0.206842 0.128655 0.546862 Br\n0.293158 0.128655 0.046862 Br\n0.793158 0.871345 0.453138 Br\n0.055780 0.090267 0.816375 Br\n0.555780 0.909733 0.683625 Br\n0.944220 0.909733 0.183625 Br\n0.444220 0.090267 0.316375 Br\n0.849071 0.504896 0.828455 Br\n0.349071 0.495104 0.671545 Br\n0.150929 0.495104 0.171545 Br\n0.650929 0.504896 0.328455 Br\n",
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"spacegroup": 14
},
{
"id": "mp-1248585",
"created_at": "2022-09-04T14:39:08.645246Z",
"structure_string": "Na6 Ca2 Sc6 Zn2 Si16 O48\n1.0\n5.050233 0.000000 2.344228\n0.402685 18.741372 22.776787\n0.201343 0.000000 11.388394\nNa Ca Sc Zn Si O\n6 2 6 2 16 48\ndirect\n0.250000 0.360401 0.279198 Na\n0.250000 0.607091 0.285817 Na\n0.250000 0.862626 0.274749 Na\n0.750000 0.387374 0.725251 Na\n0.750000 0.642909 0.714183 Na\n0.750000 0.889599 0.720802 Na\n0.250000 0.113093 0.273812 Ca\n0.750000 0.136907 0.726188 Ca\n0.250000 0.299706 0.900587 Sc\n0.250000 0.550070 0.899862 Sc\n0.750000 0.451613 0.096775 Sc\n0.250000 0.798387 0.903225 Sc\n0.750000 0.699930 0.100138 Sc\n0.750000 0.950294 0.099413 Sc\n0.250000 0.052627 0.894744 Zn\n0.750000 0.197373 0.105256 Zn\n0.238115 0.259302 0.215660 Si\n0.261885 0.259302 0.747131 Si\n0.228758 0.514004 0.208089 Si\n0.738115 0.990698 0.252869 Si\n0.271242 0.514004 0.735894 Si\n0.229506 0.763673 0.208559 Si\n0.761885 0.990698 0.784340 Si\n0.742846 0.233320 0.262134 Si\n0.270494 0.763673 0.736746 Si\n0.242846 0.016680 0.195418 Si\n0.757154 0.233320 0.804582 Si\n0.729506 0.486327 0.263254 Si\n0.257154 0.016680 0.737866 Si\n0.770494 0.486327 0.791441 Si\n0.728758 0.735996 0.264106 Si\n0.771242 0.735996 0.791911 Si\n0.087905 0.247984 0.682831 O\n0.195403 0.093344 0.660695 O\n0.335839 0.205117 0.196675 O\n0.099770 0.504751 0.665291 O\n0.164161 0.205117 0.982857 O\n0.218947 0.336594 0.663030 O\n0.587905 0.002016 0.674765 O\n0.304597 0.093344 0.965927 O\n0.332673 0.459590 0.189509 O\n0.695403 0.156656 0.034072 O\n0.412095 0.247984 0.325235 O\n0.835839 0.044883 0.017143 O\n0.099552 0.755250 0.664340 O\n0.167327 0.459590 0.972131 O\n0.227034 0.590655 0.656614 O\n0.592807 0.238741 0.697842 O\n0.281053 0.336594 0.990598 O\n0.664161 0.044883 0.803325 O\n0.333084 0.708481 0.192464 O\n0.726997 0.409985 0.019406 O\n0.400230 0.504751 0.315703 O\n0.804597 0.156656 0.339305 O\n0.843530 0.293492 0.026947 O\n0.092807 0.011259 0.652803 O\n0.912095 0.002016 0.317169 O\n0.166916 0.708481 0.973613 O\n0.226997 0.840015 0.659348 O\n0.599552 0.494750 0.685339 O\n0.272966 0.590655 0.980768 O\n0.656470 0.293492 0.799086 O\n0.343530 0.956508 0.200914 O\n0.727034 0.659345 0.019232 O\n0.400448 0.755250 0.314661 O\n0.773003 0.409985 0.340652 O\n0.833084 0.541519 0.026387 O\n0.907193 0.238741 0.347197 O\n0.156470 0.956508 0.973053 O\n0.599770 0.745249 0.684297 O\n0.273003 0.840015 0.980594 O\n0.666916 0.541519 0.807536 O\n0.718947 0.913406 0.009402 O\n0.407193 0.011259 0.302158 O\n0.772966 0.659345 0.343386 O\n0.832673 0.790410 0.027869 O\n0.900448 0.494750 0.335660 O\n0.667327 0.790410 0.810491 O\n0.781053 0.913406 0.336970 O\n0.900230 0.745249 0.334709 O\n",
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"elements": [
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"chemical_system": "Ca-Na-O-Sc-Si-Zn",
"density": 2.851821025225765,
"density_atomic": 0.07483305688406436,
"volume": 1069.0462655286228,
"volume_molar": 8.047433862457128,
"formula_full": "Na6 Ca2 Sc6 Zn2 Si16 O48",
"formula_reduced": "Na3CaSc3Zn(SiO3)8",
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"energy": -619.8928856,
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"updated_at": "2021-11-28T01:34:32.204000Z",
"spacegroup": 13
},
{
"id": "mp-1200482",
"created_at": "2022-09-04T14:39:08.692808Z",
"structure_string": "Na4 La4 Se8 O40\n1.0\n7.278512 0.000000 0.000000\n0.000000 11.359316 0.000000\n0.000000 4.125766 10.713847\nNa La Se O\n4 4 8 40\ndirect\n0.856237 0.459727 0.874422 Na\n0.356237 0.040273 0.125578 Na\n0.143763 0.540273 0.125578 Na\n0.643763 0.959727 0.874422 Na\n0.616242 0.332408 0.252634 La\n0.116242 0.167592 0.747366 La\n0.383758 0.667592 0.747366 La\n0.883758 0.832408 0.252634 La\n0.848759 0.137757 0.054275 Se\n0.348759 0.362243 0.945725 Se\n0.151241 0.862243 0.945725 Se\n0.651241 0.637757 0.054275 Se\n0.626350 0.220736 0.607078 Se\n0.126350 0.279264 0.392922 Se\n0.373650 0.779264 0.392922 Se\n0.873650 0.720736 0.607078 Se\n0.027978 0.049585 0.128256 O\n0.527978 0.450415 0.871744 O\n0.972022 0.950415 0.871744 O\n0.472022 0.549585 0.128256 O\n0.893688 0.212814 0.901982 O\n0.393688 0.287186 0.098018 O\n0.106312 0.787186 0.098018 O\n0.606312 0.712814 0.901982 O\n0.797800 0.247645 0.112955 O\n0.297800 0.252355 0.887045 O\n0.202200 0.752355 0.887045 O\n0.702200 0.747645 0.112955 O\n0.681876 0.030060 0.073437 O\n0.181876 0.469940 0.926563 O\n0.318124 0.969940 0.926563 O\n0.818124 0.530060 0.073437 O\n0.610334 0.204276 0.469539 O\n0.110334 0.295724 0.530461 O\n0.389666 0.795724 0.530461 O\n0.889666 0.704276 0.469539 O\n0.796614 0.132044 0.691230 O\n0.296614 0.367956 0.308770 O\n0.203386 0.867956 0.308770 O\n0.703386 0.632044 0.691230 O\n0.436832 0.159796 0.689753 O\n0.936832 0.340204 0.310247 O\n0.563168 0.840204 0.310247 O\n0.063168 0.659796 0.689753 O\n0.658327 0.374958 0.588570 O\n0.158327 0.125042 0.411430 O\n0.341673 0.625042 0.411430 O\n0.841673 0.874958 0.588570 O\n0.463296 0.116858 0.290789 O\n0.963296 0.383142 0.709211 O\n0.536704 0.883142 0.709211 O\n0.036704 0.616858 0.290789 O\n0.683031 0.485902 0.379413 O\n0.183031 0.014098 0.620587 O\n0.316969 0.514098 0.620587 O\n0.816969 0.985902 0.379413 O\n",
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"formula_full": "Na4 La4 Se8 O40",
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{
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"created_at": "2022-09-04T14:39:07.946310Z",
"structure_string": "Rb12 B4 N8\n1.0\n6.902229 0.000000 0.015703\n0.000000 9.187251 0.000000\n-3.527305 0.000000 8.848101\nRb B N\n12 4 8\ndirect\n0.253256 0.046958 0.995544 Rb\n0.746744 0.546958 0.504456 Rb\n0.746744 0.953042 0.004456 Rb\n0.253256 0.453042 0.495544 Rb\n0.233324 0.461435 0.886208 Rb\n0.766675 0.961435 0.613792 Rb\n0.766675 0.538565 0.113792 Rb\n0.233324 0.038565 0.386208 Rb\n0.741677 0.295352 0.810626 Rb\n0.258323 0.795352 0.689374 Rb\n0.258323 0.704648 0.189374 Rb\n0.741677 0.204648 0.310626 Rb\n0.207505 0.174745 0.681225 B\n0.792495 0.674745 0.818775 B\n0.792495 0.825255 0.318775 B\n0.207505 0.325255 0.181225 B\n0.390138 0.099027 0.729213 N\n0.609862 0.599027 0.770787 N\n0.609862 0.900973 0.270787 N\n0.390138 0.400973 0.229213 N\n0.025427 0.251090 0.634049 N\n0.974573 0.751090 0.865951 N\n0.974573 0.748910 0.365951 N\n0.025427 0.248910 0.134049 N\n",
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{
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"structure_string": "K1 Rb1 Mg6 O7\n1.0\n8.022175 0.000000 0.000000\n0.000000 4.929044 0.000000\n0.000000 0.000000 4.929044\nK Rb Mg O\n1 1 6 7\ndirect\n0.021504 -0.000000 0.000000 K\n0.442246 -0.000000 0.000000 Rb\n0.001913 0.500000 0.500000 Mg\n0.508331 0.500000 0.500000 Mg\n0.253551 0.000000 0.500000 Mg\n0.750218 -0.000000 0.500000 Mg\n0.253551 0.500000 -0.000000 Mg\n0.750218 0.500000 0.000000 Mg\n0.738231 -0.000000 0.000000 O\n0.255349 0.500000 0.500000 O\n0.755118 0.500000 0.500000 O\n0.014696 0.000000 0.500000 O\n0.495189 0.000000 0.500000 O\n0.014696 0.500000 0.000000 O\n0.495189 0.500000 0.000000 O\n",
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{
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"structure_string": "Na4 Np2 H4 C6 O18\n1.0\n6.951845 0.000000 0.000000\n3.059875 7.871972 0.000000\n2.846706 1.081021 8.218087\nNa Np H C O\n4 2 4 6 18\ndirect\n0.510358 0.618060 0.790043 Na\n0.489642 0.381940 0.209957 Na\n0.364251 0.037465 0.821097 Na\n0.635749 0.962535 0.178903 Na\n0.966995 0.836530 0.725780 Np\n0.033005 0.163470 0.274220 Np\n0.694924 0.647614 0.409493 H\n0.305076 0.352386 0.590507 H\n0.681090 0.791718 0.500726 H\n0.318910 0.208282 0.499274 H\n0.299060 0.777452 0.156820 C\n0.700940 0.222548 0.843180 C\n0.776932 0.269726 0.655767 C\n0.223068 0.730274 0.344233 C\n0.084239 0.444812 0.934303 C\n0.915761 0.555188 0.065697 C\n0.886480 0.139122 0.576840 O\n0.276680 0.188289 0.299655 O\n0.730482 0.422373 0.594824 O\n0.794641 0.137979 0.245001 O\n0.381605 0.659889 0.069489 O\n0.849096 0.715055 0.022623 O\n0.205359 0.862021 0.754999 O\n0.723320 0.811711 0.700345 O\n0.272784 0.937749 0.106041 O\n0.113520 0.860878 0.423160 O\n0.269518 0.577627 0.405176 O\n0.857470 0.475410 0.205630 O\n0.727216 0.062251 0.893959 O\n0.618395 0.340111 0.930511 O\n0.359356 0.228334 0.588968 O\n0.640644 0.771666 0.411032 O\n0.150904 0.284945 0.977377 O\n0.142530 0.524590 0.794370 O\n",
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"formula_full": "Na4 Np2 H4 C6 O18",
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{
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"structure_string": "Li4 Ni8 O4 F12\n1.0\n5.041695 0.000000 0.000000\n0.000000 5.978615 0.000000\n0.000000 0.000000 10.216444\nLi Ni O F\n4 8 4 12\ndirect\n0.967449 0.750000 0.592609 Li\n0.532551 0.750000 0.092609 Li\n0.467449 0.250000 0.907391 Li\n0.032551 0.250000 0.407391 Li\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.993724 0.250000 0.741447 Ni\n0.506276 0.250000 0.241447 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.493724 0.750000 0.758553 Ni\n0.006276 0.750000 0.258553 Ni\n0.830138 0.250000 0.913944 O\n0.669862 0.250000 0.413944 O\n0.330138 0.750000 0.586056 O\n0.169862 0.750000 0.086056 O\n0.778099 0.750000 0.425488 F\n0.760696 0.991203 0.669678 F\n0.760696 0.508797 0.669678 F\n0.739304 0.991203 0.169678 F\n0.739304 0.508797 0.169678 F\n0.721901 0.750000 0.925488 F\n0.278099 0.250000 0.074512 F\n0.260696 0.008797 0.830322 F\n0.260696 0.491203 0.830322 F\n0.239304 0.491203 0.330322 F\n0.239304 0.008797 0.330322 F\n0.221901 0.250000 0.574512 F\n",
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