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{
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{
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{
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{
"id": "mp-1273600",
"created_at": "2022-09-04T14:46:19.304186Z",
"structure_string": "Mg4 Mn2 W2 O12\n1.0\n5.269492 -0.000094 -0.008636\n-0.000096 5.391083 -0.000020\n0.012910 -0.000028 7.869032\nMg Mn W O\n4 2 2 12\ndirect\n0.004533 0.037678 0.272431 Mg\n0.495455 0.537664 0.227565 Mg\n0.995567 0.962270 0.727539 Mg\n0.504452 0.462283 0.772466 Mg\n0.999699 0.500167 0.499936 Mn\n0.499803 0.999946 0.000165 Mn\n0.500069 0.999964 0.499980 W\n0.000080 0.500008 0.999994 W\n0.652093 0.300010 0.404236 O\n0.847973 0.799947 0.095772 O\n0.347899 0.700036 0.595783 O\n0.152107 0.200107 0.904230 O\n0.181389 0.166031 0.545476 O\n0.318876 0.665884 0.954474 O\n0.818831 0.834106 0.454413 O\n0.681385 0.333948 0.045449 O\n0.129025 0.399753 0.226156 O\n0.370870 0.899807 0.273906 O\n0.629096 0.100198 0.726148 O\n0.870801 0.600193 0.773880 O\n",
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{
"id": "mp-626264",
"created_at": "2022-09-04T14:46:19.418025Z",
"structure_string": "Ba2 H32 O20\n1.0\n6.412992 0.000000 0.000000\n0.000000 6.389543 0.000000\n0.000000 0.140668 11.991929\nBa H O\n2 32 20\ndirect\n0.995448 0.996846 0.495446 Ba\n0.004552 0.996846 0.995446 Ba\n0.712746 0.400052 0.391710 H\n0.951053 0.444740 0.367520 H\n0.161099 0.680191 0.290341 H\n0.274986 0.593709 0.399326 H\n0.396402 0.285301 0.393622 H\n0.444364 0.046690 0.366864 H\n0.670724 0.834415 0.286071 H\n0.586833 0.722164 0.396195 H\n0.287254 0.400052 0.891710 H\n0.048947 0.444740 0.867520 H\n0.838901 0.680191 0.790341 H\n0.725014 0.593709 0.899326 H\n0.555636 0.046690 0.866864 H\n0.603598 0.285301 0.893622 H\n0.329276 0.834415 0.786071 H\n0.413167 0.722164 0.896195 H\n0.281088 0.597509 0.602237 H\n0.046639 0.543630 0.633083 H\n0.806242 0.280382 0.705127 H\n0.718405 0.393738 0.596121 H\n0.598009 0.716852 0.600472 H\n0.548694 0.953208 0.633471 H\n0.283200 0.198663 0.704079 H\n0.397239 0.277431 0.595566 H\n0.718912 0.597509 0.102237 H\n0.953361 0.543630 0.133083 H\n0.193758 0.280382 0.205127 H\n0.281595 0.393738 0.096121 H\n0.451306 0.953208 0.133471 H\n0.401991 0.716852 0.100472 H\n0.716800 0.198663 0.204079 H\n0.602761 0.277431 0.095566 H\n0.494296 0.508497 0.434027 O\n0.505704 0.508497 0.934027 O\n0.504566 0.495024 0.557804 O\n0.495434 0.495024 0.057804 O\n0.846517 0.329499 0.368488 O\n0.135051 0.650114 0.369775 O\n0.328946 0.150527 0.369323 O\n0.649209 0.860358 0.365678 O\n0.153483 0.329499 0.868488 O\n0.864949 0.650114 0.869775 O\n0.671054 0.150527 0.869323 O\n0.350791 0.860358 0.865678 O\n0.145322 0.662510 0.626541 O\n0.851193 0.332833 0.631692 O\n0.663769 0.851191 0.627420 O\n0.331021 0.147589 0.631521 O\n0.854678 0.662510 0.126541 O\n0.148807 0.332833 0.131692 O\n0.336231 0.851191 0.127420 O\n0.668979 0.147589 0.131521 O\n",
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{
"id": "mp-570539",
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"structure_string": "Rb24 As56\n1.0\n13.397770 0.000000 0.000000\n0.000000 7.797220 0.000000\n0.000000 0.877785 27.559130\nRb As\n24 56\ndirect\n0.950611 0.104926 0.099541 Rb\n0.105037 0.185392 0.264188 Rb\n0.551885 0.187111 0.951759 Rb\n0.948115 0.187111 0.451759 Rb\n0.978604 0.290346 0.626739 Rb\n0.621438 0.586692 0.704834 Rb\n0.894963 0.814608 0.735812 Rb\n0.841309 0.390397 0.934169 Rb\n0.450611 0.895074 0.400459 Rb\n0.605037 0.814608 0.235812 Rb\n0.051885 0.812889 0.548241 Rb\n0.549389 0.104926 0.599541 Rb\n0.049389 0.895074 0.900459 Rb\n0.158691 0.609603 0.065831 Rb\n0.021396 0.709654 0.373261 Rb\n0.121438 0.413308 0.795166 Rb\n0.341309 0.609603 0.565831 Rb\n0.448115 0.812889 0.048241 Rb\n0.878562 0.586692 0.204834 Rb\n0.521396 0.290346 0.126739 Rb\n0.394963 0.185392 0.764188 Rb\n0.378562 0.413308 0.295166 Rb\n0.658691 0.390397 0.434169 Rb\n0.478604 0.709654 0.873261 Rb\n0.392925 0.810585 0.688277 As\n0.802402 0.983016 0.578986 As\n0.841151 0.721362 0.467837 As\n0.687565 0.260548 0.229416 As\n0.892925 0.189415 0.811723 As\n0.196265 0.306222 0.390674 As\n0.803735 0.693778 0.609326 As\n0.283335 0.544159 0.698226 As\n0.187565 0.739452 0.270584 As\n0.158265 0.452411 0.932568 As\n0.341151 0.278638 0.032163 As\n0.868068 0.059926 0.313753 As\n0.331721 0.919974 0.273481 As\n0.791017 0.977488 0.850590 As\n0.124778 0.634878 0.667771 As\n0.582894 0.765360 0.517147 As\n0.716665 0.455841 0.301774 As\n0.107075 0.810585 0.188277 As\n0.302402 0.016984 0.921014 As\n0.303735 0.306222 0.890674 As\n0.917106 0.765360 0.017147 As\n0.770333 0.943213 0.998522 As\n0.708983 0.977488 0.350590 As\n0.208983 0.022512 0.149410 As\n0.696265 0.693778 0.109326 As\n0.131932 0.940074 0.686247 As\n0.631932 0.059926 0.813753 As\n0.841735 0.547589 0.067432 As\n0.291017 0.022512 0.649410 As\n0.607075 0.189415 0.311723 As\n0.831721 0.080026 0.226519 As\n0.875222 0.365122 0.332229 As\n0.812435 0.260548 0.729416 As\n0.668279 0.080026 0.726519 As\n0.341735 0.452411 0.432568 As\n0.624778 0.365122 0.832229 As\n0.417106 0.234640 0.482853 As\n0.658265 0.547589 0.567432 As\n0.375222 0.634878 0.167771 As\n0.082894 0.234640 0.982853 As\n0.229667 0.056787 0.001478 As\n0.334958 0.483988 0.966769 As\n0.197598 0.016984 0.421014 As\n0.216665 0.544159 0.198226 As\n0.168279 0.919974 0.773481 As\n0.312435 0.739452 0.770584 As\n0.665042 0.516012 0.033231 As\n0.658849 0.721362 0.967837 As\n0.270333 0.056787 0.501478 As\n0.158849 0.278638 0.532163 As\n0.729667 0.943213 0.498522 As\n0.697598 0.983016 0.078986 As\n0.368068 0.940074 0.186247 As\n0.165042 0.483988 0.466769 As\n0.834958 0.516012 0.533231 As\n0.783335 0.455841 0.801774 As\n",
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{
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"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n4.879923 0.000000 0.000000\n0.000000 8.865543 0.000000\n0.000000 0.000000 12.066168\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.071177 0.922473 0.382364 Li\n0.071177 0.577527 0.882364 Li\n0.571177 0.077527 0.617636 Li\n0.571177 0.422473 0.117636 Li\n0.605905 0.680201 0.725220 Al\n0.105905 0.180201 0.774780 Al\n0.605905 0.819799 0.225220 Al\n0.105905 0.319799 0.274780 Al\n0.829865 0.631144 0.296317 Si\n0.329865 0.368856 0.703683 Si\n0.329865 0.131144 0.203683 Si\n0.829865 0.868856 0.796317 Si\n0.220104 0.823851 0.572325 H\n0.412805 0.124691 0.421231 H\n0.912805 0.875309 0.578769 H\n0.720104 0.323851 0.927675 H\n0.720104 0.176149 0.427675 H\n0.412805 0.375309 0.921231 H\n0.912805 0.624691 0.078769 H\n0.220104 0.676149 0.072325 H\n0.576078 0.779630 0.859993 O\n0.158352 0.375193 0.830599 O\n0.658352 0.624807 0.169401 O\n0.576078 0.720370 0.359993 O\n0.088543 0.610913 0.036026 O\n0.494704 0.291438 0.240494 O\n0.994704 0.791438 0.259506 O\n0.076078 0.279630 0.640007 O\n0.482367 0.519547 0.665982 O\n0.076078 0.220370 0.140007 O\n0.482367 0.980453 0.165982 O\n0.994704 0.708562 0.759506 O\n0.982367 0.019547 0.834018 O\n0.588543 0.110913 0.463974 O\n0.658352 0.875193 0.669401 O\n0.494704 0.208562 0.740494 O\n0.158352 0.124807 0.330599 O\n0.088543 0.889087 0.536026 O\n0.588543 0.389087 0.963974 O\n0.982367 0.480453 0.334018 O\n",
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{
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"structure_string": "K2 Mn2 Se4 O16\n1.0\n-3.037439 4.703167 0.214666\n-0.022833 0.005925 8.149684\n6.814019 4.731023 0.991364\nK Mn Se O\n2 2 4 16\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.005948 0.203309 0.623901 Se\n0.505948 0.203309 0.123901 Se\n0.994052 0.796691 0.376099 Se\n0.494052 0.796691 0.876099 Se\n0.266217 0.186493 0.511449 O\n0.766217 0.186493 0.011449 O\n0.733783 0.813507 0.488551 O\n0.233783 0.813507 0.988551 O\n0.998336 0.964046 0.235397 O\n0.498336 0.964046 0.735397 O\n0.001664 0.035954 0.764603 O\n0.501664 0.035954 0.264603 O\n0.003901 0.385199 0.689927 O\n0.503901 0.385199 0.189927 O\n0.996099 0.614801 0.310073 O\n0.496099 0.614801 0.810073 O\n0.779411 0.188489 0.503418 O\n0.279411 0.188489 0.003418 O\n0.220589 0.811511 0.496582 O\n0.720589 0.811511 0.996582 O\n",
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"updated_at": "2021-11-28T01:37:32.664000Z",
"spacegroup": 2
},
{
"id": "mp-1234010",
"created_at": "2022-09-04T14:46:19.783509Z",
"structure_string": "Mg1 P4 Br12 O4\n1.0\n7.090003 -0.494416 0.009434\n-0.765616 10.108780 -0.003197\n0.012937 -0.005472 11.175192\nMg P Br O\n1 4 12 4\ndirect\n0.501755 0.995771 0.245575 Mg\n0.365754 0.310040 0.246497 P\n0.615756 0.688468 0.745629 P\n0.907834 0.188988 0.744602 P\n0.076465 0.788728 0.245782 P\n0.792968 0.652301 0.589712 Br\n0.844048 0.052053 0.244708 Br\n0.335244 0.846834 0.410271 Br\n0.721909 0.149252 0.901662 Br\n0.207024 0.355614 0.403839 Br\n0.794263 0.653977 0.900726 Br\n0.383114 0.520195 0.746800 Br\n0.721108 0.145168 0.588998 Br\n0.089005 0.030768 0.745760 Br\n0.206761 0.355358 0.089722 Br\n0.333518 0.848525 0.080396 Br\n0.629305 0.449552 0.245849 Br\n0.551387 0.820344 0.745335 O\n0.016385 0.324837 0.743093 O\n0.400151 0.168267 0.246554 O\n0.016664 0.642460 0.244888 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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],
"chemical_system": "Br-Mg-O-P",
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"density_atomic": 0.026358437086876862,
"volume": 796.7088462333497,
"volume_molar": 22.847108651211563,
"formula_full": "Mg1 P4 Br12 O4",
"formula_reduced": "MgP4(Br3O)4",
"formula_anonymous": "AB4C4D12",
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"spacegroup": 6
},
{
"id": "mp-570285",
"created_at": "2022-09-04T14:46:12.993486Z",
"structure_string": "Si8 Br32\n1.0\n12.196172 0.000000 0.000000\n0.000000 12.196172 0.000000\n0.000000 0.000000 12.196172\nSi Br\n8 32\ndirect\n0.368132 0.631868 0.131868 Si\n0.131868 0.131868 0.131868 Si\n0.868132 0.868132 0.868132 Si\n0.131868 0.368132 0.631868 Si\n0.631868 0.131868 0.368132 Si\n0.868132 0.631868 0.368132 Si\n0.368132 0.868132 0.631868 Si\n0.631868 0.368132 0.868132 Si\n0.263363 0.763363 0.736637 Br\n0.736906 0.466239 0.979335 Br\n0.520665 0.236906 0.466239 Br\n0.763094 0.966239 0.979335 Br\n0.033761 0.020665 0.236906 Br\n0.736637 0.236637 0.263363 Br\n0.736637 0.263363 0.763363 Br\n0.520665 0.263094 0.966239 Br\n0.033761 0.479335 0.736906 Br\n0.466239 0.520665 0.236906 Br\n0.533761 0.479335 0.763094 Br\n0.966239 0.520665 0.263094 Br\n0.979335 0.736906 0.466239 Br\n0.263094 0.966239 0.520665 Br\n0.533761 0.020665 0.263094 Br\n0.236906 0.466239 0.520665 Br\n0.236637 0.236637 0.236637 Br\n0.236637 0.263363 0.736637 Br\n0.020665 0.263094 0.533761 Br\n0.763094 0.533761 0.479335 Br\n0.966239 0.979335 0.763094 Br\n0.020665 0.236906 0.033761 Br\n0.736906 0.033761 0.479335 Br\n0.236906 0.033761 0.020665 Br\n0.466239 0.979335 0.736906 Br\n0.763363 0.736637 0.263363 Br\n0.479335 0.763094 0.533761 Br\n0.263363 0.736637 0.236637 Br\n0.763363 0.763363 0.763363 Br\n0.979335 0.763094 0.966239 Br\n0.263094 0.533761 0.020665 Br\n0.479335 0.736906 0.033761 Br\n",
"nsites": 40,
"nelements": 2,
"elements": [
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],
"chemical_system": "Br-Si",
"density": 2.5460974809433576,
"density_atomic": 0.02204902398209536,
"volume": 1814.1392577050808,
"volume_molar": 27.31250492035478,
"formula_full": "Si8 Br32",
"formula_reduced": "SiBr4",
"formula_anonymous": "AB4",
"energy": -146.22300081,
"energy_per_atom": -3.65557502025,
"energy_above_hull": null,
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"energy_uncorrected": -129.13500081,
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"updated_at": "2021-11-28T01:37:25.481000Z",
"spacegroup": 205
},
{
"id": "mp-1180008",
"created_at": "2022-09-04T14:46:21.923170Z",
"structure_string": "O12\n1.0\n4.930603 0.000000 0.000000\n-0.010766 5.122171 0.000000\n-0.147329 -0.086799 7.897326\nO\n12\ndirect\n0.422065 0.729541 0.498860 O\n0.589998 0.281141 0.995694 O\n0.226715 0.085877 0.243923 O\n0.771364 0.911815 0.751483 O\n0.275322 0.584439 0.003756 O\n0.717125 0.408134 0.500425 O\n0.083515 0.219289 0.747131 O\n0.918165 0.776300 0.258352 O\n0.023646 0.975316 0.750631 O\n0.975594 0.020692 0.251409 O\n0.468419 0.483054 0.498427 O\n0.528073 0.524401 0.999910 O\n",
"nsites": 12,
"nelements": 1,
"elements": [
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],
"chemical_system": "O",
"density": 1.5984529786519333,
"density_atomic": 0.06016543644767801,
"volume": 199.45006150558925,
"volume_molar": 10.009302874810967,
"formula_full": "O12",
"formula_reduced": "O",
"formula_anonymous": "A",
"energy": -54.33728669,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:35.227000Z",
"spacegroup": 1
},
{
"id": "mp-1519020",
"created_at": "2022-09-04T14:46:23.327779Z",
"structure_string": "Sr1 Ca1 Nd1 Sb1 O6\n1.0\n-0.000000 -4.159926 -4.159926\n4.159926 0.000000 -4.159926\n4.159926 -4.159926 -0.000000\nSr Ca Nd Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Sb\n0.737371 0.262629 0.262629 O\n0.262629 0.737371 0.737371 O\n0.737371 0.262629 0.737371 O\n0.262629 0.737371 0.262629 O\n0.737371 0.737371 0.262629 O\n0.262629 0.262629 0.737371 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "Ca-Nd-O-Sb-Sr",
"density": 5.647928598990529,
"density_atomic": 0.0694565470305777,
"volume": 143.9749084502801,
"volume_molar": 8.670371645957003,
"formula_full": "Sr1 Ca1 Nd1 Sb1 O6",
"formula_reduced": "SrCaNdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -70.86176309,
"energy_per_atom": -7.086176309,
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"updated_at": "2021-11-28T01:37:34.151000Z",
"spacegroup": 216
}
]
}