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{
"id": "mp-774250",
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"structure_string": "Mn2 Al2 O6\n1.0\n0.044471 2.832591 -3.944543\n-5.243635 -0.092634 -0.004823\n-2.250372 1.747012 4.074899\nMn Al O\n2 2 6\ndirect\n0.644906 0.058438 0.285301 Mn\n0.355119 0.941554 0.714731 Mn\n0.148593 0.545184 0.299633 Al\n0.851407 0.454812 0.700363 Al\n0.784999 0.739462 0.234065 O\n0.214983 0.260547 0.765917 O\n0.082071 0.719159 0.849558 O\n0.917933 0.280834 0.150435 O\n0.447152 0.744643 0.496737 O\n0.552838 0.255367 0.503260 O\n",
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{
"id": "mp-978275",
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"structure_string": "Mg4 B28\n1.0\n-2.986994 4.056057 5.233695\n2.986994 -4.056057 5.233695\n2.986994 4.056057 -5.233695\nMg B\n4 28\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.386153 0.250000 0.136153 Mg\n0.613847 0.750000 0.863847 Mg\n0.243992 0.359055 0.884937 B\n0.377484 0.675706 0.208879 B\n0.377484 0.168605 0.701778 B\n0.758618 0.082228 0.676390 B\n0.358204 0.833926 0.524278 B\n0.599666 0.781022 0.507772 B\n0.599666 0.091894 0.818644 B\n0.905838 0.582228 0.323610 B\n0.025882 0.140945 0.884937 B\n0.190351 0.666074 0.524278 B\n0.033173 0.331395 0.208879 B\n0.033173 0.824294 0.701778 B\n0.773250 0.281022 0.181356 B\n0.773250 0.591894 0.492228 B\n0.226750 0.408106 0.507772 B\n0.226750 0.718978 0.818644 B\n0.966827 0.175706 0.298222 B\n0.966827 0.668605 0.791121 B\n0.809649 0.333926 0.475722 B\n0.974118 0.859055 0.115063 B\n0.094162 0.417772 0.676390 B\n0.400334 0.908106 0.181356 B\n0.400334 0.218978 0.492228 B\n0.641796 0.166074 0.475722 B\n0.241382 0.917772 0.323610 B\n0.622516 0.831395 0.298222 B\n0.622516 0.324294 0.791121 B\n0.756008 0.640945 0.115063 B\n",
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"formula_full": "Mg4 B28",
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"spacegroup": 74
},
{
"id": "mp-1182869",
"created_at": "2022-09-04T14:39:29.186066Z",
"structure_string": "Al4 O8\n1.0\n2.918905 0.000000 0.000000\n0.000000 4.800739 0.000000\n0.000000 0.000000 9.335692\nAl O\n4 8\ndirect\n0.250000 0.555520 0.662092 Al\n0.250000 0.944480 0.162092 Al\n0.750000 0.444480 0.337908 Al\n0.750000 0.055520 0.837908 Al\n0.750000 0.347545 0.534746 O\n0.750000 0.152455 0.034746 O\n0.250000 0.652455 0.465254 O\n0.250000 0.847545 0.965254 O\n0.750000 0.752546 0.225639 O\n0.750000 0.747454 0.725639 O\n0.250000 0.247454 0.774361 O\n0.250000 0.252546 0.274361 O\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Al-O",
"density": 2.994620402438565,
"density_atomic": 0.0917290033622411,
"volume": 130.8201284234123,
"volume_molar": 6.565143563392215,
"formula_full": "Al4 O8",
"formula_reduced": "AlO2",
"formula_anonymous": "AB2",
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"spacegroup": 62
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{
"id": "mp-570832",
"created_at": "2022-09-04T14:39:21.099294Z",
"structure_string": "Sr1 Pt5\n1.0\n2.750715 -4.764379 0.000000\n2.750715 4.764379 0.000000\n0.000000 0.000000 4.397114\nSr Pt\n1 5\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Pt\n0.666667 0.333333 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.333333 0.666667 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n",
"nsites": 6,
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"volume": 115.25230462230417,
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"formula_full": "Sr1 Pt5",
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"updated_at": "2021-11-28T01:34:24.690000Z",
"spacegroup": 191
},
{
"id": "mp-1100149",
"created_at": "2022-09-04T14:39:17.914783Z",
"structure_string": "Cs1 Rb1 Mg6\n1.0\n3.185670 -8.361789 0.000000\n3.185670 8.361789 0.000000\n0.000000 0.000000 5.549269\nCs Rb Mg\n1 1 6\ndirect\n0.314564 0.685436 0.500000 Cs\n0.815688 0.184312 0.500000 Rb\n0.323397 0.174441 0.500000 Mg\n0.825559 0.676603 0.500000 Mg\n0.220592 0.272171 0.000000 Mg\n0.727829 0.779408 0.000000 Mg\n0.638466 0.361534 0.000000 Mg\n0.133908 0.866092 0.000000 Mg\n",
"nsites": 8,
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"elements": [
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"Mg"
],
"chemical_system": "Cs-Mg-Rb",
"density": 2.0456303250030876,
"density_atomic": 0.02705977763808176,
"volume": 295.64174942596134,
"volume_molar": 22.254952869697355,
"formula_full": "Cs1 Rb1 Mg6",
"formula_reduced": "CsRbMg6",
"formula_anonymous": "ABC6",
"energy": -9.27478075,
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"updated_at": "2021-11-28T01:34:24.691000Z",
"spacegroup": 38
},
{
"id": "mp-1247719",
"created_at": "2022-09-04T14:39:46.650662Z",
"structure_string": "Ca8 Mn6 Cr2 O21\n1.0\n7.785207 0.000000 0.014949\n0.000000 7.785601 0.000000\n0.016451 0.000000 7.697138\nCa Mn Cr O\n8 6 2 21\ndirect\n0.231686 0.265483 0.247847 Ca\n0.265284 0.271580 0.695211 Ca\n0.231686 0.734517 0.247847 Ca\n0.265284 0.728420 0.695211 Ca\n0.737356 0.257462 0.256725 Ca\n0.745881 0.245718 0.720366 Ca\n0.737356 0.742538 0.256725 Ca\n0.745881 0.754282 0.720366 Ca\n0.007609 0.000000 0.502568 Mn\n0.992134 0.500000 0.007900 Mn\n0.000216 0.500000 0.497771 Mn\n0.510783 0.000000 0.478582 Mn\n0.497548 0.500000 0.991403 Mn\n0.505554 0.500000 0.495715 Mn\n0.020388 0.000000 0.988431 Cr\n0.478800 0.000000 0.000267 Cr\n0.962755 0.000000 0.766989 O\n0.010347 0.500000 0.254281 O\n0.010428 0.500000 0.755903 O\n0.566622 0.000000 0.231545 O\n0.526995 0.000000 0.748836 O\n0.489667 0.500000 0.745011 O\n0.242548 0.000000 0.064030 O\n0.257050 0.000000 0.482942 O\n0.252125 0.500000 0.030809 O\n0.259354 0.500000 0.482260 O\n0.762197 0.000000 0.486659 O\n0.740045 0.500000 0.036179 O\n0.748780 0.500000 0.492881 O\n0.955755 0.204180 0.068034 O\n0.012786 0.248340 0.498263 O\n0.955755 0.795820 0.068034 O\n0.012786 0.751660 0.498263 O\n0.505728 0.254864 0.019579 O\n0.499550 0.255853 0.473495 O\n0.505728 0.745136 0.019579 O\n0.499550 0.744147 0.473495 O\n",
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],
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"density": 3.88041498143207,
"density_atomic": 0.07930707379141982,
"volume": 466.54098091314273,
"volume_molar": 7.593447182074105,
"formula_full": "Ca8 Mn6 Cr2 O21",
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"formula_anonymous": "A2B6C8D21",
"energy": -287.19425049,
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"spacegroup": 6
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{
"id": "mp-1349923",
"created_at": "2022-09-04T14:39:23.288004Z",
"structure_string": "Zn6 Sb12 O24\n1.0\n6.523112 0.000000 0.000000\n3.250855 6.402458 0.000000\n0.350322 0.092625 17.134622\nZn Sb O\n6 12 24\ndirect\n0.600247 0.212222 0.083402 Zn\n0.441549 0.673464 0.339881 Zn\n0.117128 0.206237 0.165417 Zn\n0.721454 0.248316 0.652050 Zn\n0.571435 0.484860 0.496494 Zn\n0.835931 0.870850 0.792222 Zn\n0.129559 0.739043 0.177000 Sb\n0.016166 0.428998 0.357869 Sb\n0.049327 0.332589 0.995933 Sb\n0.631613 0.725324 0.171308 Sb\n0.519232 0.006349 0.534102 Sb\n0.306862 0.898135 0.717650 Sb\n0.045632 0.997483 0.464231 Sb\n0.779076 0.405501 0.826496 Sb\n0.677470 0.066808 0.298720 Sb\n0.340175 0.329002 0.822356 Sb\n0.982250 0.564448 0.626925 Sb\n0.310817 0.765153 0.941382 Sb\n0.271347 0.312185 0.077542 O\n0.992974 0.411664 0.243544 O\n0.876573 0.246421 0.074062 O\n0.672975 0.995579 0.161886 O\n0.719685 0.431827 0.391077 O\n0.427511 0.578619 0.232816 O\n0.283919 0.062287 0.621630 O\n0.624239 0.807801 0.285804 O\n0.295701 0.710110 0.443107 O\n0.292850 0.910191 0.139480 O\n0.181083 0.122605 0.384424 O\n0.010972 0.931110 0.267026 O\n0.957151 0.069302 0.731428 O\n0.799790 0.866907 0.599362 O\n0.750517 0.482803 0.590311 O\n0.491307 0.042360 0.770864 O\n0.584877 0.289241 0.896484 O\n0.798692 0.959495 0.409571 O\n0.532450 0.421319 0.748595 O\n0.529513 0.269195 0.558223 O\n0.243430 0.067473 0.941060 O\n0.123474 0.759728 0.853986 O\n0.866759 0.608178 0.737257 O\n0.596293 0.688819 0.877021 O\n",
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"volume": 715.6095069169567,
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"formula_full": "Zn6 Sb12 O24",
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{
"id": "mp-1225154",
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"structure_string": "Fe3 Sn1\n1.0\n3.186942 0.000000 0.000000\n0.000000 3.186942 0.000000\n0.000000 0.000000 5.635828\nFe Sn\n3 1\ndirect\n0.500000 0.500000 0.214341 Fe\n0.500000 0.500000 0.785659 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Sn\n",
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{
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"created_at": "2022-09-04T14:39:37.505046Z",
"structure_string": "La6 Al3 Ni4 Sn1 Ru1\n1.0\n4.795697 -8.306391 0.000000\n4.795697 8.306391 0.000000\n0.000000 0.000000 4.274036\nLa Al Ni Sn Ru\n6 3 4 1 1\ndirect\n0.681192 0.840596 0.000000 La\n0.159404 0.840596 0.000000 La\n0.159404 0.318808 0.000000 La\n0.413953 0.206976 0.500000 La\n0.793024 0.206976 0.500000 La\n0.793024 0.586047 0.500000 La\n0.141885 0.570943 0.500000 Al\n0.429057 0.570943 0.500000 Al\n0.429057 0.858115 0.500000 Al\n0.333333 0.666667 0.000000 Ni\n0.978525 0.489262 0.000000 Ni\n0.510738 0.489262 0.000000 Ni\n0.510738 0.021475 0.000000 Ni\n0.000000 0.000000 0.500000 Sn\n0.666667 0.333333 0.000000 Ru\n",
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{
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{
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"formula_full": "Cr2 H40 S4 N4 O28",
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},
{
"id": "mp-1223407",
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"structure_string": "K1 Nb4 Ag1 P2 S20\n1.0\n7.243795 0.000000 0.000000\n0.173952 7.393288 0.000000\n3.089719 0.024231 12.714076\nK Nb Ag P S\n1 4 1 2 20\ndirect\n0.570717 0.500095 0.418475 K\n0.002255 0.067056 0.894086 Nb\n0.997937 0.933650 0.104894 Nb\n0.001117 0.067044 0.605845 Nb\n0.998563 0.933145 0.395777 Nb\n0.502270 0.500055 0.999083 Ag\n0.792007 0.387944 0.776442 P\n0.205583 0.614160 0.222854 P\n0.251533 0.106874 0.716584 S\n0.747581 0.894862 0.282693 S\n0.744730 0.108535 0.782861 S\n0.255603 0.891487 0.217324 S\n0.719472 0.083462 0.049495 S\n0.280944 0.916139 0.950214 S\n0.126426 0.857964 0.734068 S\n0.874106 0.142584 0.266796 S\n0.784753 0.827704 0.991120 S\n0.215830 0.171933 0.008330 S\n0.555138 0.544536 0.807395 S\n0.443091 0.455754 0.192011 S\n0.954849 0.415363 0.884332 S\n0.043842 0.583448 0.115589 S\n0.777313 0.829897 0.566418 S\n0.221801 0.168205 0.434292 S\n0.722498 0.087405 0.521602 S\n0.277026 0.911467 0.480434 S\n0.947243 0.417364 0.623685 S\n0.054373 0.581670 0.376999 S\n",
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]
}