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{
"id": "mp-1013987",
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"structure_string": "Li4 Ni8 P8 O36\n1.0\n6.257591 0.000000 0.000000\n0.000000 7.437485 0.000000\n0.000000 0.000000 13.852848\nLi Ni P O\n4 8 8 36\ndirect\n0.750000 0.939352 0.777998 Li\n0.750000 0.560648 0.277998 Li\n0.250001 0.439351 0.722002 Li\n0.250001 0.060648 0.222002 Li\n0.750000 0.347938 0.879897 Ni\n0.250001 0.652062 0.120103 Ni\n0.250001 0.847938 0.620103 Ni\n0.750000 0.152062 0.379897 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.250001 0.362545 0.935042 P\n0.750000 0.637455 0.064959 P\n0.750000 0.862545 0.564958 P\n0.250001 0.137456 0.435042 P\n0.750000 0.399126 0.696248 P\n0.750000 0.100874 0.196248 P\n0.250001 0.899126 0.803752 P\n0.250001 0.600873 0.303752 P\n0.042775 0.580611 0.362045 O\n0.542774 0.419388 0.637955 O\n0.957225 0.080611 0.137955 O\n0.457225 0.919389 0.862045 O\n0.957225 0.419388 0.637955 O\n0.457225 0.580611 0.362045 O\n0.042775 0.919389 0.862045 O\n0.542774 0.080611 0.137955 O\n0.250001 0.314279 0.493850 O\n0.750000 0.685722 0.506150 O\n0.750000 0.814278 0.006149 O\n0.250001 0.185722 0.993850 O\n0.750000 0.135735 0.956331 O\n0.250001 0.864265 0.043668 O\n0.250001 0.635735 0.543668 O\n0.750000 0.364266 0.456332 O\n0.750000 0.218723 0.755122 O\n0.250001 0.781277 0.244879 O\n0.250001 0.718723 0.744878 O\n0.750000 0.281278 0.255121 O\n0.437984 0.135897 0.362256 O\n0.937984 0.864103 0.637744 O\n0.562016 0.635896 0.137744 O\n0.062016 0.364103 0.862256 O\n0.562016 0.864103 0.637744 O\n0.062016 0.135897 0.362256 O\n0.437984 0.364103 0.862256 O\n0.937984 0.635896 0.137744 O\n0.750000 0.469146 0.002383 O\n0.250001 0.037877 0.717285 O\n0.250001 0.462122 0.217285 O\n0.750000 0.537877 0.782715 O\n0.750000 0.030854 0.502383 O\n0.250001 0.969146 0.497617 O\n0.250001 0.530853 0.997616 O\n0.750000 0.962123 0.282715 O\n",
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{
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"structure_string": "Cd1 Cu2 Se2\n1.0\n2.007833 -3.477669 0.000000\n2.007833 3.477669 0.000000\n0.000000 0.000000 6.949952\nCd Cu Se\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.666667 0.333333 0.595191 Cu\n0.333333 0.666667 0.404809 Cu\n0.666667 0.333333 0.245149 Se\n0.333333 0.666667 0.754851 Se\n",
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{
"id": "mp-779446",
"created_at": "2022-09-04T14:48:28.902454Z",
"structure_string": "Li6 Mn2 Fe4 B6 O18\n1.0\n3.151513 0.000000 0.000000\n0.000000 8.255019 0.000000\n0.000000 0.022257 14.316086\nLi Mn Fe B O\n6 2 4 6 18\ndirect\n0.500000 0.706404 0.990555 Li\n0.500000 0.659715 0.358372 Li\n0.500000 0.634095 0.650538 Li\n0.500000 0.207022 0.492058 Li\n0.500000 0.158135 0.856406 Li\n0.500000 0.133193 0.151230 Li\n0.000000 0.808425 0.180009 Mn\n0.000000 0.365360 0.005391 Mn\n0.000000 0.864307 0.504539 Fe\n0.000000 0.824967 0.816717 Fe\n0.000000 0.324436 0.317042 Fe\n0.000000 0.311399 0.679844 Fe\n0.500000 0.999869 0.666308 B\n0.000000 0.000195 0.998908 B\n0.500000 0.001119 0.334512 B\n0.500000 0.498113 0.167729 B\n0.000000 0.500229 0.500259 B\n0.500000 0.500992 0.831970 B\n0.500000 0.989195 0.431381 O\n0.500000 0.981368 0.763251 O\n0.500000 0.863670 0.608691 O\n0.500000 0.861489 0.280404 O\n0.000000 0.846463 0.958642 O\n0.500000 0.651124 0.125876 O\n0.500000 0.652774 0.789461 O\n0.000000 0.640029 0.445610 O\n0.000000 0.512067 0.597225 O\n0.500000 0.489561 0.928828 O\n0.500000 0.482991 0.264568 O\n0.500000 0.360756 0.111582 O\n0.500000 0.360902 0.777922 O\n0.000000 0.348510 0.457873 O\n0.500000 0.154795 0.627097 O\n0.500000 0.152751 0.291483 O\n0.000000 0.136745 0.941855 O\n0.000000 0.016832 0.095863 O\n",
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"formula_full": "Li6 Mn2 Fe4 B6 O18",
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"spacegroup": 6
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{
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"created_at": "2022-09-04T14:48:28.874259Z",
"structure_string": "Na1 Sm1 Mn1 W1 O6\n1.0\n0.000000 -4.015021 -4.015021\n4.015021 0.000000 -4.015021\n4.015021 -4.015021 0.000000\nNa Sm Mn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sm\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 W\n0.740483 0.259517 0.259517 O\n0.259517 0.740483 0.740483 O\n0.740483 0.259517 0.740483 O\n0.259517 0.740483 0.259517 O\n0.740483 0.740483 0.259517 O\n0.259517 0.259517 0.740483 O\n",
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"formula_full": "Na1 Sm1 Mn1 W1 O6",
"formula_reduced": "NaSmMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -82.41289452999999,
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{
"id": "mp-1213070",
"created_at": "2022-09-04T14:48:28.904682Z",
"structure_string": "Eu8 Sn4\n1.0\n5.416220 0.000000 0.000000\n0.000000 7.425283 0.000000\n0.000000 0.000000 10.114089\nEu Sn\n8 4\ndirect\n0.250000 0.685321 0.571742 Eu\n0.750000 0.314679 0.428258 Eu\n0.750000 0.814679 0.071742 Eu\n0.250000 0.185321 0.928258 Eu\n0.250000 0.528831 0.204023 Eu\n0.750000 0.471169 0.795977 Eu\n0.750000 0.971169 0.704023 Eu\n0.250000 0.028831 0.295977 Eu\n0.250000 0.726594 0.896090 Sn\n0.750000 0.273406 0.103910 Sn\n0.750000 0.773406 0.396090 Sn\n0.250000 0.226594 0.603910 Sn\n",
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{
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"structure_string": "Cd4 P6 S1 N12\n1.0\n-4.279169 4.279169 4.279169\n4.279169 -4.279169 4.279169\n4.279169 4.279169 -4.279169\nCd P S N\n4 6 1 12\ndirect\n0.663799 0.000000 0.000000 Cd\n0.000000 0.000000 0.663799 Cd\n0.000000 0.663799 0.000000 Cd\n0.336201 0.336201 0.336201 Cd\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.750000 0.500000 0.250000 P\n0.250000 0.500000 0.750000 P\n0.500000 0.750000 0.250000 P\n0.500000 0.250000 0.750000 P\n0.000000 0.000000 0.000000 S\n0.710194 0.285168 0.285168 N\n0.285168 0.710194 0.285168 N\n0.289806 0.574974 0.574974 N\n0.574974 0.574974 0.289806 N\n0.425026 0.714832 0.000000 N\n0.000000 0.714832 0.425026 N\n0.574974 0.289806 0.574974 N\n0.714832 0.000000 0.425026 N\n0.425026 0.000000 0.714832 N\n0.714832 0.425026 0.000000 N\n0.285168 0.285168 0.710194 N\n0.000000 0.425026 0.714832 N\n",
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{
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"structure_string": "Li12 Cu12 P12 O48\n1.0\n5.655040 0.000000 0.000000\n0.000000 8.472034 0.000000\n0.000000 0.000000 18.617069\nLi Cu P O\n12 12 12 48\ndirect\n0.673316 0.260774 0.000208 Li\n0.316592 0.771960 0.179380 Li\n0.714067 0.239959 0.155177 Li\n0.214067 0.739959 0.344823 Li\n0.816592 0.271960 0.320620 Li\n0.173316 0.760774 0.499792 Li\n0.673316 0.239226 0.500208 Li\n0.316592 0.728040 0.679380 Li\n0.714067 0.260041 0.655177 Li\n0.214067 0.760041 0.844823 Li\n0.816592 0.228040 0.820620 Li\n0.173316 0.739226 0.999792 Li\n0.825264 0.972974 0.068788 Cu\n0.160182 0.488382 0.103024 Cu\n0.758912 0.539435 0.233221 Cu\n0.258912 0.039435 0.266779 Cu\n0.660182 0.988382 0.396976 Cu\n0.325264 0.472974 0.431212 Cu\n0.825264 0.527026 0.568788 Cu\n0.160182 0.011618 0.603024 Cu\n0.758912 0.960565 0.733221 Cu\n0.258912 0.460565 0.766779 Cu\n0.660182 0.511618 0.896976 Cu\n0.325264 0.027026 0.931212 Cu\n0.673936 0.600947 0.068777 P\n0.259838 0.102411 0.092412 P\n0.771431 0.906917 0.239912 P\n0.271431 0.406917 0.260088 P\n0.759838 0.602411 0.407588 P\n0.173936 0.100947 0.431223 P\n0.673936 0.899053 0.568777 P\n0.259838 0.397589 0.592412 P\n0.771431 0.593083 0.739912 P\n0.271431 0.093083 0.760088 P\n0.759838 0.897589 0.907588 P\n0.173936 0.399053 0.931223 P\n0.656424 0.501276 0.000222 O\n0.287847 0.973686 0.032082 O\n0.450460 0.229371 0.087610 O\n0.008112 0.179234 0.083221 O\n0.839115 0.744305 0.062206 O\n0.425421 0.649765 0.095519 O\n0.793181 0.488348 0.126977 O\n0.277229 0.005132 0.163270 O\n0.765658 0.999458 0.169156 O\n0.161904 0.530339 0.205744 O\n0.524291 0.357049 0.236905 O\n0.110660 0.259990 0.261620 O\n0.610660 0.759990 0.238380 O\n0.024291 0.857049 0.263095 O\n0.661904 0.030339 0.294256 O\n0.265658 0.499458 0.330844 O\n0.777229 0.505132 0.336730 O\n0.293181 0.988348 0.373023 O\n0.925421 0.149765 0.404481 O\n0.339115 0.244305 0.437794 O\n0.508112 0.679234 0.416779 O\n0.950460 0.729371 0.412390 O\n0.787847 0.473686 0.467918 O\n0.156424 0.001276 0.499778 O\n0.656424 0.998724 0.500222 O\n0.287847 0.526314 0.532082 O\n0.450460 0.270629 0.587610 O\n0.008112 0.320766 0.583221 O\n0.839115 0.755695 0.562206 O\n0.425421 0.850235 0.595519 O\n0.793181 0.011652 0.626977 O\n0.277229 0.494868 0.663270 O\n0.765658 0.500542 0.669156 O\n0.161904 0.969661 0.705744 O\n0.524291 0.142951 0.736905 O\n0.110660 0.240010 0.761620 O\n0.610660 0.740010 0.738380 O\n0.024291 0.642951 0.763095 O\n0.661904 0.469661 0.794256 O\n0.265658 0.000542 0.830844 O\n0.777229 0.994868 0.836730 O\n0.293181 0.511652 0.873023 O\n0.925421 0.350235 0.904481 O\n0.339115 0.255695 0.937794 O\n0.508112 0.820766 0.916779 O\n0.950460 0.770629 0.912390 O\n0.787847 0.026314 0.967918 O\n0.156424 0.498724 0.999778 O\n",
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{
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{
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"formula_full": "Cu4 O4",
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{
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"formula_full": "Br2 F10",
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{
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"structure_string": "Ca4 As4 O16\n1.0\n7.015104 0.000000 0.000000\n0.544125 7.008764 0.000000\n1.093618 1.665098 7.000184\nCa As O\n4 4 16\ndirect\n0.567802 0.683643 0.267671 Ca\n0.432198 0.316357 0.732329 Ca\n0.156315 0.812434 0.653010 Ca\n0.843685 0.187566 0.346990 Ca\n0.622179 0.796794 0.711233 As\n0.377821 0.203206 0.288767 As\n0.064889 0.710298 0.191964 As\n0.935111 0.289702 0.808036 As\n0.664861 0.686872 0.942244 O\n0.335139 0.313128 0.057756 O\n0.501522 0.649005 0.614081 O\n0.498478 0.350995 0.385919 O\n0.834478 0.870602 0.571682 O\n0.165522 0.129398 0.428318 O\n0.457206 0.985862 0.730462 O\n0.542794 0.014138 0.269538 O\n0.197805 0.666856 0.984789 O\n0.802195 0.333144 0.015211 O\n0.891213 0.541757 0.285952 O\n0.108787 0.458243 0.714048 O\n0.933704 0.934579 0.143815 O\n0.066296 0.065421 0.856185 O\n0.224338 0.716280 0.345993 O\n0.775662 0.283720 0.654007 O\n",
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"formula_full": "Ca4 As4 O16",
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"updated_at": "2021-11-28T01:39:42.111000Z",
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}