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{
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{
"id": "mp-1187340",
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"structure_string": "Tb1 Lu1 In2\n1.0\n0.000000 3.736027 3.736027\n3.736027 0.000000 3.736027\n3.736027 3.736027 0.000000\nTb Lu In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Lu\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
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"updated_at": "2021-11-28T01:34:28.346000Z",
"spacegroup": 225
},
{
"id": "mp-1094137",
"created_at": "2022-09-04T14:39:24.092266Z",
"structure_string": "Ni15 Cl16\n1.0\n-4.948254 4.948254 4.948254\n4.948254 -4.948254 4.948254\n4.948254 4.948254 -4.948254\nNi Cl\n15 16\ndirect\n0.245480 0.754520 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.490961 0.245480 0.245480 Ni\n0.754520 0.000000 0.245480 Ni\n0.000000 0.754520 0.245480 Ni\n0.000000 0.500000 0.500000 Ni\n0.245480 0.490961 0.245480 Ni\n0.245480 0.245480 0.490961 Ni\n0.500000 0.000000 0.500000 Ni\n0.509039 0.754520 0.754520 Ni\n0.754520 0.754520 0.509039 Ni\n0.754520 0.509039 0.754520 Ni\n0.000000 0.245480 0.754520 Ni\n0.245480 0.000000 0.754520 Ni\n0.754520 0.245480 0.000000 Ni\n0.737350 0.737350 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n0.000000 0.262650 0.262650 Cl\n0.262650 0.262650 0.000000 Cl\n0.262650 0.000000 0.262650 Cl\n0.500000 0.750000 0.250000 Cl\n0.500000 0.500000 0.500000 Cl\n0.750000 0.500000 0.250000 Cl\n0.750000 0.250000 0.500000 Cl\n0.000000 0.000000 0.500000 Cl\n0.000000 0.737350 0.737350 Cl\n0.250000 0.750000 0.500000 Cl\n0.250000 0.500000 0.750000 Cl\n0.500000 0.250000 0.750000 Cl\n0.500000 0.000000 0.000000 Cl\n0.737350 0.000000 0.737350 Cl\n",
"nsites": 31,
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"elements": [
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"formula_full": "Ni15 Cl16",
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},
{
"id": "mp-695648",
"created_at": "2022-09-04T14:39:24.114483Z",
"structure_string": "K1 Na6 Al7 Si9 O32\n1.0\n8.529456 0.000000 0.000000\n-0.108395 10.126351 0.000000\n-0.129887 -5.024688 8.813677\nK Na Al Si O\n1 6 7 9 32\ndirect\n0.468001 0.011074 0.008141 K\n0.501580 0.439757 0.427878 Na\n0.487658 0.579203 0.040542 Na\n0.009704 0.461787 0.022632 Na\n0.986247 0.984979 0.452868 Na\n0.508707 0.975051 0.546383 Na\n0.999984 0.580214 0.555132 Na\n0.688114 0.108240 0.346966 Al\n0.152645 0.337427 0.667523 Al\n0.182432 0.771190 0.089370 Al\n0.728435 0.652669 0.329209 Al\n0.183041 0.316624 0.225126 Al\n0.183784 0.917746 0.675724 Al\n0.804343 0.905458 0.678802 Al\n0.309454 0.111083 0.352257 Si\n0.316310 0.655414 0.760202 Si\n0.687433 0.645978 0.764412 Si\n0.857858 0.329761 0.670861 Si\n0.810707 0.767173 0.092462 Si\n0.321664 0.245628 0.888154 Si\n0.688791 0.239333 0.894416 Si\n0.246180 0.669353 0.337364 Si\n0.821191 0.320387 0.229307 Si\n0.317350 0.244182 0.304429 O\n0.685899 0.241297 0.281616 O\n0.491478 0.072353 0.374505 O\n0.502478 0.617437 0.702098 O\n0.213185 0.500326 0.657869 O\n0.772111 0.480181 0.674232 O\n0.787851 0.176890 0.522089 O\n0.214387 0.168332 0.509823 O\n0.318365 0.710243 0.941249 O\n0.680560 0.712051 0.948805 O\n0.790631 0.329153 0.825437 O\n0.986864 0.730526 0.025639 O\n0.230046 0.355230 0.838705 O\n0.222253 0.960139 0.217170 O\n0.782202 0.942678 0.215405 O\n0.324906 0.068419 0.755420 O\n0.674963 0.057239 0.788438 O\n0.771868 0.654057 0.160612 O\n0.509113 0.308550 0.924628 O\n0.218929 0.652323 0.170204 O\n0.246467 0.265231 0.042732 O\n0.775692 0.292107 0.057973 O\n0.530404 0.570942 0.289260 O\n0.435762 0.705038 0.393485 O\n0.746323 0.830074 0.487634 O\n0.182088 0.827463 0.472310 O\n0.182801 0.518258 0.337714 O\n0.825415 0.505754 0.342204 O\n0.992708 0.254842 0.229295 O\n0.993621 0.975749 0.707989 O\n0.780987 0.758730 0.724345 O\n0.250029 0.787675 0.730960 O\n",
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"elements": [
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],
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"density_atomic": 0.07224890158946591,
"volume": 761.2572480689332,
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"formula_full": "K1 Na6 Al7 Si9 O32",
"formula_reduced": "KNa6Al7Si9O32",
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"energy": -402.18814088,
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"spacegroup": 1
},
{
"id": "mp-753610",
"created_at": "2022-09-04T14:39:24.135467Z",
"structure_string": "Ba2 Ca2 I8\n1.0\n3.041585 -11.045727 0.000000\n3.041585 11.045727 0.000000\n0.000000 0.000000 8.300787\nBa Ca I\n2 2 8\ndirect\n0.837477 0.162523 0.420500 Ba\n0.162523 0.837477 0.920500 Ba\n0.590995 0.409005 0.501218 Ca\n0.409005 0.590995 0.001218 Ca\n0.909490 0.090510 0.033549 I\n0.539469 0.460531 0.857561 I\n0.669040 0.330960 0.190332 I\n0.712599 0.287401 0.706547 I\n0.090510 0.909490 0.533549 I\n0.287401 0.712599 0.206547 I\n0.460531 0.539469 0.357561 I\n0.330960 0.669040 0.690332 I\n",
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],
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"volume": 557.755072369732,
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"formula_full": "Ba2 Ca2 I8",
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{
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"created_at": "2022-09-04T14:39:24.144899Z",
"structure_string": "Al40 O60\n1.0\n10.362789 0.104942 -0.558821\n0.142560 10.465856 -0.657360\n-0.608346 -0.659269 10.587280\nAl O\n40 60\ndirect\n0.675776 0.390385 0.681854 Al\n0.731406 0.697234 0.664034 Al\n0.209115 0.665807 0.662174 Al\n0.619711 0.462077 0.963879 Al\n0.820857 0.741417 0.388208 Al\n0.234106 0.424226 0.475963 Al\n0.431692 0.431925 0.250567 Al\n0.887721 0.166492 0.145629 Al\n0.393407 0.636627 0.052498 Al\n0.913141 0.089349 0.833818 Al\n0.499458 0.564518 0.476819 Al\n0.384038 0.900237 0.818099 Al\n0.565744 0.199197 0.223102 Al\n0.952602 0.843919 0.676681 Al\n0.664332 0.863252 0.880563 Al\n0.130715 0.818799 0.905391 Al\n0.165459 0.185175 0.454788 Al\n0.084574 0.359810 0.784302 Al\n0.199493 0.927203 0.552519 Al\n0.503531 0.873591 0.562340 Al\n0.619634 0.093510 0.703060 Al\n0.112196 0.675334 0.102811 Al\n0.883942 0.430499 0.547568 Al\n0.977947 0.989069 0.393466 Al\n0.294237 0.891553 0.297442 Al\n0.866286 0.154211 0.563857 Al\n0.905531 0.923858 0.071369 Al\n0.747814 0.442763 0.253927 Al\n0.609332 0.168338 0.988153 Al\n0.485277 0.616019 0.755302 Al\n0.659063 0.985161 0.393032 Al\n0.480691 0.933507 0.115103 Al\n0.597496 0.688470 0.232405 Al\n0.388195 0.362353 0.691489 Al\n0.322766 0.135514 0.109016 Al\n0.172827 0.074614 0.834305 Al\n0.345852 0.348618 0.961955 Al\n0.031275 0.416537 0.289148 Al\n0.927543 0.437987 0.039595 Al\n0.105826 0.699388 0.374364 Al\n0.169502 0.007414 0.398785 O\n0.370478 0.461244 0.403295 O\n0.033956 0.415316 0.635938 O\n0.799823 0.843509 0.759375 O\n0.778554 0.300449 0.568375 O\n0.802520 0.104470 0.698127 O\n0.882999 0.412890 0.371143 O\n0.009432 0.164563 0.491172 O\n0.394659 0.260521 0.217713 O\n0.111018 0.538404 0.403665 O\n0.264673 0.348162 0.805254 O\n0.021731 0.939763 0.566241 O\n0.596721 0.007052 0.539651 O\n0.022017 0.442467 0.917392 O\n0.282146 0.515476 0.629741 O\n0.667915 0.067379 0.869279 O\n0.363309 0.885207 0.458327 O\n0.252109 0.197965 0.973039 O\n0.723145 0.415261 0.845759 O\n0.186521 0.753374 0.527692 O\n0.562708 0.041522 0.268723 O\n0.042536 0.191001 0.793773 O\n0.027002 0.807058 0.031218 O\n0.028262 0.957008 0.819329 O\n0.544492 0.254857 0.694234 O\n0.673519 0.823138 0.338296 O\n0.569143 0.714219 0.554748 O\n0.769005 0.530969 0.627307 O\n0.195173 0.749387 0.253884 O\n0.313949 0.993671 0.179441 O\n0.750828 0.869318 0.034432 O\n0.507817 0.590629 0.314919 O\n0.605422 0.364166 0.284484 O\n0.081273 0.730241 0.749133 O\n0.852797 0.736195 0.552156 O\n0.971061 0.311099 0.147155 O\n0.964561 0.801414 0.341662 O\n0.524605 0.484749 0.624616 O\n0.346484 0.477933 0.097459 O\n0.753490 0.610153 0.286935 O\n0.501168 0.866384 0.952029 O\n0.764554 0.438831 0.086146 O\n0.566437 0.603822 0.069664 O\n0.913331 0.077179 0.998141 O\n0.265044 0.004209 0.704798 O\n0.232861 0.686977 0.992355 O\n0.445314 0.785415 0.180208 O\n0.813787 0.039628 0.429266 O\n0.522296 0.315933 0.983190 O\n0.715188 0.186305 0.137113 O\n0.253458 0.940897 0.920590 O\n0.355862 0.735389 0.746530 O\n0.457849 0.500510 0.856477 O\n0.511976 0.937467 0.725210 O\n0.289275 0.274255 0.553376 O\n0.023626 0.552990 0.160962 O\n0.485350 0.095266 0.059038 O\n0.631443 0.697660 0.798842 O\n0.148583 0.304819 0.350788 O\n0.943885 0.028151 0.223464 O\n",
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"volume": 1140.135460469936,
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{
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"structure_string": "Na1 Ca1 La1 W1 O6\n1.0\n0.000000 -4.147011 -4.147011\n4.147011 0.000000 -4.147011\n4.147011 -4.147011 -0.000000\nNa Ca La W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n-0.000000 0.000000 -0.000000 Ca\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 W\n0.733362 0.266638 0.266638 O\n0.266638 0.733362 0.733362 O\n0.733362 0.266638 0.733362 O\n0.266638 0.733362 0.266638 O\n0.733362 0.733362 0.266638 O\n0.266638 0.266638 0.733362 O\n",
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"formula_full": "Na1 Ca1 La1 W1 O6",
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{
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"structure_string": "Sr4 Fe2 Cu2 Pb4 O12\n1.0\n5.532210 0.000000 0.000000\n0.000000 5.653761 0.000000\n0.000000 0.000000 12.338892\nSr Fe Cu Pb O\n4 2 2 4 12\ndirect\n0.000000 0.003138 0.643416 Sr\n0.000000 0.996862 0.356584 Sr\n0.500000 0.496862 0.643416 Sr\n0.500000 0.503138 0.356584 Sr\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.510149 0.855450 Pb\n0.000000 0.489851 0.144550 Pb\n0.500000 0.989851 0.855450 Pb\n0.500000 0.010149 0.144550 Pb\n0.250000 0.250000 0.494706 O\n0.250000 0.750000 0.505294 O\n0.750000 0.250000 0.494706 O\n0.750000 0.750000 0.505294 O\n0.000000 0.478174 0.678842 O\n0.000000 0.521826 0.321158 O\n0.500000 0.021826 0.678842 O\n0.500000 0.978174 0.321158 O\n0.000000 0.923379 0.853738 O\n0.000000 0.076621 0.146262 O\n0.500000 0.576621 0.853738 O\n0.500000 0.423379 0.146262 O\n",
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