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{
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{
"id": "mp-546910",
"created_at": "2022-09-04T14:47:13.620282Z",
"structure_string": "Ca1 Sn1 O3\n1.0\n4.349933 0.000000 0.000000\n0.000000 4.349933 0.000000\n0.000000 0.000000 4.349933\nCa Sn O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sn\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.1717948788434365,
"density_atomic": 0.060746645547247194,
"volume": 82.30907163608116,
"volume_molar": 9.913536304348085,
"formula_full": "Ca1 Sn1 O3",
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},
{
"id": "mp-1094194",
"created_at": "2022-09-04T14:47:13.703662Z",
"structure_string": "Mg1 Zn5\n1.0\n5.192967 -2.359248 0.000000\n5.192967 2.359248 0.000000\n4.121123 0.000000 3.943260\nMg Zn\n1 5\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.670020 0.329980 Zn\n0.835127 0.835127 0.835127 Zn\n0.670020 0.329980 0.000000 Zn\n0.329980 0.000000 0.670020 Zn\n0.164873 0.164873 0.164873 Zn\n",
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{
"id": "mp-1234266",
"created_at": "2022-09-04T14:47:13.391088Z",
"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.413282 0.084396 -4.507041\n0.260616 12.729374 0.079540\n0.237021 0.081995 13.809105\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.281628 0.829821 0.001603 K\n0.710760 0.325723 0.500006 K\n0.733279 0.168874 0.009378 K\n0.074472 0.670705 0.418924 K\n0.712053 0.689239 0.657977 Mg\n0.482761 0.945519 0.749519 Zn\n0.506025 0.420605 0.766826 Zn\n0.524240 0.071073 0.265255 Zn\n0.425871 0.555455 0.208111 Zn\n0.805180 0.265739 0.799256 H\n0.239757 0.780708 0.718132 H\n0.164955 0.725081 0.188186 H\n0.816627 0.222248 0.298378 H\n0.946989 0.335442 0.921566 H\n0.061546 0.858471 0.597272 H\n0.004458 0.657680 0.064032 H\n0.967334 0.148378 0.422856 H\n0.963025 0.172038 0.726900 H\n0.178520 0.650274 0.795152 H\n0.103457 0.870036 0.265544 H\n0.916665 0.346539 0.211641 H\n0.710341 0.133896 0.675908 H\n0.455762 0.667446 0.865785 H\n0.370116 0.826954 0.341978 H\n0.642839 0.349495 0.154322 H\n0.298210 0.416999 0.547016 Br\n0.710208 0.908116 0.970790 Br\n0.639343 0.586447 0.426034 Br\n0.310219 0.095574 0.045779 Br\n0.252133 0.388195 0.821771 Br\n0.763700 0.936154 0.705033 Br\n0.658434 0.590124 0.138239 Br\n0.277395 0.107541 0.325971 Br\n0.252982 0.111242 0.674686 Br\n0.751957 0.575790 0.869338 Br\n0.712871 0.894166 0.339453 Br\n0.254900 0.383600 0.160317 Br\n0.229535 0.829435 0.655738 O\n0.788964 0.305132 0.857203 O\n0.804423 0.178760 0.355658 O\n0.169260 0.682724 0.128486 O\n0.299540 0.705667 0.830884 O\n0.800334 0.198596 0.694820 O\n0.783733 0.301417 0.187734 O\n0.202461 0.804380 0.298708 O\n",
"nsites": 45,
"nelements": 6,
"elements": [
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"H",
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"O"
],
"chemical_system": "Br-H-K-Mg-O-Zn",
"density": 2.6598841315087256,
"density_atomic": 0.046645750224125086,
"volume": 964.7181100911116,
"volume_molar": 12.910373894866336,
"formula_full": "K4 Mg1 Zn4 H16 Br12 O8",
"formula_reduced": "K4MgZn4H16(Br3O2)4",
"formula_anonymous": "AB4C4D8E12F16",
"energy": -184.29510521,
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"spacegroup": 1
},
{
"id": "mp-1245055",
"created_at": "2022-09-04T14:47:13.395378Z",
"structure_string": "Al40 O60\n1.0\n10.008200 -0.442973 -0.121157\n-0.439796 10.107508 -0.299202\n-0.125461 -0.302644 10.431133\nAl O\n40 60\ndirect\n0.753791 0.587847 0.516274 Al\n0.693304 0.814512 0.384134 Al\n0.487689 0.837278 0.769622 Al\n0.843748 0.563833 0.003867 Al\n0.865986 0.312261 0.106527 Al\n0.286859 0.864016 0.596252 Al\n0.197778 0.538849 0.549936 Al\n0.985058 0.270884 0.565588 Al\n0.401587 0.438249 0.238852 Al\n0.804983 0.338156 0.827072 Al\n0.462042 0.657441 0.484461 Al\n0.267640 0.535204 0.844990 Al\n0.683282 0.304244 0.443904 Al\n0.787358 0.054090 0.585212 Al\n0.719337 0.069955 0.949509 Al\n0.974547 0.836003 0.639534 Al\n0.319267 0.135542 0.120306 Al\n0.013032 0.058847 0.807918 Al\n0.600188 0.542047 0.766116 Al\n0.496486 0.061103 0.430108 Al\n0.564496 0.124021 0.740129 Al\n0.115369 0.567923 0.171264 Al\n0.968876 0.559350 0.722534 Al\n0.168521 0.758610 0.349289 Al\n0.367743 0.650922 0.099187 Al\n0.363245 0.327995 0.512135 Al\n0.023783 0.093019 0.081190 Al\n0.581388 0.225093 0.178651 Al\n0.783592 0.791840 0.810673 Al\n0.142714 0.021439 0.437505 Al\n0.783586 0.043210 0.266205 Al\n0.636943 0.554864 0.194329 Al\n0.472369 0.937791 0.168212 Al\n0.466790 0.382461 0.937908 Al\n0.209092 0.917533 0.913761 Al\n0.688453 0.827591 0.075720 Al\n0.120335 0.297746 0.313739 Al\n0.276076 0.233797 0.787166 Al\n0.995889 0.826723 0.158839 Al\n0.889219 0.525187 0.300182 Al\n0.831314 0.879980 0.193961 O\n0.162195 0.184528 0.163552 O\n0.732906 0.172959 0.794102 O\n0.037599 0.880160 0.799768 O\n0.511005 0.246649 0.490544 O\n0.925986 0.387325 0.706892 O\n0.081892 0.410074 0.483862 O\n0.321596 0.997470 0.476972 O\n0.704188 0.228464 0.048767 O\n0.918292 0.662850 0.595040 O\n0.437735 0.260443 0.070386 O\n0.970530 0.115432 0.657590 O\n0.066815 0.168276 0.420809 O\n0.789098 0.464319 0.159351 O\n0.270932 0.671494 0.954620 O\n0.815871 0.895920 0.675111 O\n0.677041 0.170666 0.316157 O\n0.911050 0.401928 0.962774 O\n0.661628 0.485774 0.619661 O\n0.110596 0.898267 0.554756 O\n0.432497 0.097651 0.251157 O\n0.927396 0.124378 0.942088 O\n0.506296 0.780772 0.099630 O\n0.775476 0.899651 0.943959 O\n0.640536 0.712774 0.510772 O\n0.336289 0.975549 0.045340 O\n0.868243 0.639211 0.840817 O\n0.255227 0.369793 0.895856 O\n0.245774 0.728845 0.204505 O\n0.185451 0.096595 0.859691 O\n0.641325 0.003496 0.116737 O\n0.372281 0.506780 0.546781 O\n0.571356 0.384143 0.271014 O\n0.011046 0.400354 0.219444 O\n0.807213 0.221575 0.529196 O\n0.903888 0.153669 0.188402 O\n0.073052 0.931048 0.045634 O\n0.244503 0.701906 0.487446 O\n0.471804 0.603869 0.314952 O\n0.090400 0.902079 0.306133 O\n0.548944 0.905398 0.337217 O\n0.454751 0.234123 0.806447 O\n0.260013 0.489229 0.152664 O\n0.665702 0.433471 0.877568 O\n0.443867 0.793354 0.604803 O\n0.488779 0.511443 0.080844 O\n0.150261 0.570651 0.714997 O\n0.715537 0.659012 0.062108 O\n0.613714 0.721209 0.793171 O\n0.760315 0.657652 0.319503 O\n0.309651 0.876215 0.773939 O\n0.596933 0.045853 0.585948 O\n0.804725 0.445962 0.424500 O\n0.437405 0.510525 0.813323 O\n0.250844 0.257924 0.623675 O\n0.039503 0.629739 0.325482 O\n0.563122 0.989252 0.843894 O\n0.991556 0.656104 0.087954 O\n0.299060 0.335999 0.347619 O\n0.802581 0.963367 0.426383 O\n",
"nsites": 100,
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"elements": [
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"O"
],
"chemical_system": "Al-O",
"density": 3.2186283050244024,
"density_atomic": 0.09505095093922347,
"volume": 1052.0673282263215,
"volume_molar": 6.335697539576028,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -767.6632980100001,
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"updated_at": "2021-11-28T01:37:58.083000Z",
"spacegroup": 1
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{
"id": "mp-30842",
"created_at": "2022-09-04T14:47:13.406832Z",
"structure_string": "Zr4 Pd12\n1.0\n2.856032 -4.946792 0.000000\n2.856032 4.946792 0.000000\n0.000000 0.000000 9.359753\nZr Pd\n4 12\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.333333 0.666667 0.250000 Zr\n0.666667 0.333333 0.750000 Zr\n0.500000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.830330 0.169670 0.250000 Pd\n0.830330 0.660659 0.250000 Pd\n0.339341 0.169670 0.250000 Pd\n0.169670 0.830330 0.750000 Pd\n0.169670 0.339341 0.750000 Pd\n0.660659 0.830330 0.750000 Pd\n",
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],
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"density": 10.309182310738658,
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"volume": 264.4728544587725,
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"formula_full": "Zr4 Pd12",
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{
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"created_at": "2022-09-04T14:47:13.408675Z",
"structure_string": "Th6 V2\n1.0\n3.442380 -5.962376 0.000000\n3.442380 5.962376 0.000000\n0.000000 0.000000 5.487592\nTh V\n6 2\ndirect\n0.177123 0.354247 0.250000 Th\n0.645753 0.822877 0.250000 Th\n0.177123 0.822877 0.250000 Th\n0.822877 0.645753 0.750000 Th\n0.354247 0.177123 0.750000 Th\n0.822877 0.177123 0.750000 Th\n0.333333 0.666667 0.750000 V\n0.666667 0.333333 0.250000 V\n",
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{
"id": "mp-758926",
"created_at": "2022-09-04T14:47:13.412248Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n-2.884308 4.739473 -0.000133\n2.884940 0.000359 5.584645\n2.886394 4.741020 -0.000552\nLi Fe P O\n2 2 2 8\ndirect\n0.434203 0.250048 0.433949 Li\n0.184123 0.749969 0.183944 Li\n0.812356 0.249752 0.812293 Fe\n0.562054 0.750206 0.561590 Fe\n0.129710 0.250069 0.129606 P\n0.879555 0.749943 0.879625 P\n0.801771 0.090591 0.247636 O\n0.315900 0.102932 0.133704 O\n0.736730 0.603269 0.212963 O\n0.837871 0.590090 0.711889 O\n0.133651 0.396946 0.316029 O\n0.247785 0.409726 0.801958 O\n0.711312 0.909545 0.838186 O\n0.212980 0.896913 0.736628 O\n",
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"formula_full": "Li2 Fe2 P2 O8",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 43
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{
"id": "mp-1073360",
"created_at": "2022-09-04T14:47:13.417639Z",
"structure_string": "Mg4 Si8\n1.0\n1.766801 4.796357 0.000000\n-1.766801 4.796357 0.000000\n0.000000 3.253298 11.995262\nMg Si\n4 8\ndirect\n0.845432 0.845432 0.946037 Mg\n0.837723 0.837723 0.190479 Mg\n0.160245 0.160245 0.375742 Mg\n0.489930 0.489930 0.559503 Mg\n0.547682 0.547682 0.035102 Si\n0.144680 0.144680 0.871467 Si\n0.800978 0.800978 0.729779 Si\n0.468441 0.468441 0.315469 Si\n0.526351 0.526351 0.766559 Si\n0.130201 0.130201 0.145459 Si\n0.840713 0.840713 0.451015 Si\n0.195404 0.195404 0.613289 Si\n",
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{
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"created_at": "2022-09-04T14:47:13.430671Z",
"structure_string": "Ba4 Li4 Ce4 Sb4 O24\n1.0\n8.429430 0.000000 0.000000\n0.000000 8.390782 0.000000\n0.000000 0.000000 8.403791\nBa Li Ce Sb O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 -0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 -0.000000 0.500000 Li\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.750000 Ce\n0.250000 0.750000 0.250000 Ce\n0.750000 0.250000 0.250000 Ce\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.014287 0.217670 0.293659 O\n0.985713 0.782330 0.293659 O\n0.985713 0.217670 0.706341 O\n0.014287 0.782330 0.706341 O\n0.271201 0.012458 0.223286 O\n0.271201 0.987542 0.776714 O\n0.728799 0.987542 0.223286 O\n0.728799 0.012458 0.776714 O\n0.205335 0.267364 0.013459 O\n0.794665 0.267364 0.986541 O\n0.205335 0.732636 0.986541 O\n0.794665 0.732636 0.013459 O\n0.485713 0.282330 0.206341 O\n0.514287 0.717670 0.206341 O\n0.514287 0.282330 0.793659 O\n0.485713 0.717670 0.793659 O\n0.228799 0.487542 0.276714 O\n0.228799 0.512458 0.723286 O\n0.771201 0.512458 0.276714 O\n0.771201 0.487542 0.723286 O\n0.294665 0.232636 0.486541 O\n0.705335 0.232636 0.513459 O\n0.294665 0.767364 0.513459 O\n0.705335 0.767364 0.486541 O\n",
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