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{
"id": "mp-779311",
"created_at": "2022-09-04T14:46:22.424463Z",
"structure_string": "Li4 Fe4 B4 O12\n1.0\n5.572091 0.000261 0.121507\n0.000250 7.773904 -0.000284\n2.174653 -0.000237 6.458024\nLi Fe B O\n4 4 4 12\ndirect\n0.256631 0.057516 0.095279 Li\n0.243374 0.557518 0.404716 Li\n0.756758 0.442486 0.595387 Li\n0.743255 0.942446 0.904603 Li\n0.639229 0.250389 0.248641 Fe\n0.860637 0.750450 0.251340 Fe\n0.139226 0.249180 0.748572 Fe\n0.360777 0.749222 0.751402 Fe\n0.107157 0.369450 0.191322 B\n0.392788 0.869437 0.308692 B\n0.607022 0.130669 0.691374 B\n0.893054 0.630648 0.808626 B\n0.024206 0.242770 0.081684 O\n0.475720 0.742781 0.418394 O\n0.524254 0.257429 0.581724 O\n0.975850 0.757420 0.918233 O\n0.069279 0.508505 0.699138 O\n0.569206 0.991528 0.199069 O\n0.430730 0.008575 0.800843 O\n0.930838 0.491612 0.300921 O\n0.344660 0.363171 0.207909 O\n0.155325 0.863190 0.292047 O\n0.844526 0.136786 0.707969 O\n0.655499 0.636821 0.792116 O\n",
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{
"id": "mp-1396958",
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"structure_string": "Zn1 Fe1 F6\n1.0\n4.742949 -2.645469 0.000000\n4.742949 2.645469 0.000000\n3.267390 0.000000 4.337999\nZn Fe F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Fe\n0.669451 0.842705 0.243007 F\n0.842705 0.243007 0.669451 F\n0.756993 0.330549 0.157295 F\n0.157295 0.756993 0.330549 F\n0.330549 0.157295 0.756993 F\n0.243007 0.669451 0.842705 F\n",
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"formula_full": "Zn1 Fe1 F6",
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"updated_at": "2021-11-28T01:37:31.762000Z",
"spacegroup": 148
},
{
"id": "mp-1209725",
"created_at": "2022-09-04T14:46:22.459743Z",
"structure_string": "Sc4 As8 O8\n1.0\n-5.143863 5.143863 6.367322\n5.143863 -5.143863 6.367322\n5.143863 5.143863 -6.367322\nSc As O\n4 8 8\ndirect\n0.875000 0.125000 0.750000 Sc\n0.375000 0.125000 0.250000 Sc\n0.875000 0.625000 0.750000 Sc\n0.875000 0.125000 0.250000 Sc\n0.771733 0.397503 0.374230 As\n0.023274 0.397503 0.625770 As\n0.147503 0.273274 0.125770 As\n0.726726 0.852497 0.874230 As\n0.978267 0.852497 0.125770 As\n0.147503 0.021733 0.874230 As\n0.602497 0.976726 0.374230 As\n0.602497 0.228267 0.625770 As\n0.565185 0.275889 0.289296 O\n0.986593 0.275889 0.710704 O\n0.025889 0.236593 0.210704 O\n0.763407 0.974111 0.789296 O\n0.184815 0.974111 0.210704 O\n0.025889 0.815185 0.789296 O\n0.724111 0.013407 0.289296 O\n0.724111 0.434815 0.710704 O\n",
"nsites": 20,
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"formula_full": "Sc4 As8 O8",
"formula_reduced": "Sc(AsO)2",
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"spacegroup": 141
},
{
"id": "mp-655057",
"created_at": "2022-09-04T14:46:22.481757Z",
"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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"elements": [
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"O"
],
"chemical_system": "Al-H-Li-O-Si",
"density": 1.8325126769672762,
"density_atomic": 0.0766253221842388,
"volume": 522.0206435651069,
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"formula_full": "Li4 Al4 Si4 H8 O20",
"formula_reduced": "LiAlSiH2O5",
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"energy": -258.66789832,
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"updated_at": "2021-11-28T01:37:27.251000Z",
"spacegroup": 33
},
{
"id": "mp-554409",
"created_at": "2022-09-04T14:46:22.503630Z",
"structure_string": "Na14 Fe8 P12 O48\n1.0\n7.197719 -6.791579 0.000000\n7.197719 6.791579 0.000000\n0.789363 0.000000 9.864563\nNa Fe P O\n14 8 12 48\ndirect\n0.282729 0.848767 0.032721 Na\n0.717271 0.151233 0.967279 Na\n0.967279 0.717271 0.151233 Na\n0.532721 0.348767 0.782729 Na\n0.848767 0.032721 0.282729 Na\n0.032721 0.282729 0.848767 Na\n0.151233 0.967279 0.717271 Na\n0.217271 0.467279 0.651233 Na\n0.000000 0.000000 0.000000 Na\n0.651233 0.217271 0.467279 Na\n0.467279 0.651233 0.217271 Na\n0.782729 0.532721 0.348767 Na\n0.348767 0.782729 0.532721 Na\n0.500000 0.500000 0.500000 Na\n0.471633 0.028367 0.250000 Fe\n0.528367 0.971633 0.750000 Fe\n0.028367 0.250000 0.471633 Fe\n0.971633 0.750000 0.528367 Fe\n0.250000 0.471633 0.028367 Fe\n0.750000 0.750000 0.750000 Fe\n0.750000 0.528367 0.971633 Fe\n0.250000 0.250000 0.250000 Fe\n0.156374 0.949040 0.327447 P\n0.672553 0.843626 0.050960 P\n0.949040 0.327447 0.156374 P\n0.827447 0.449040 0.656374 P\n0.327447 0.156374 0.949040 P\n0.343626 0.172553 0.550960 P\n0.550960 0.343626 0.172553 P\n0.843626 0.050960 0.672553 P\n0.656374 0.827447 0.449040 P\n0.449040 0.656374 0.827447 P\n0.050960 0.672553 0.843626 P\n0.172553 0.550960 0.343626 P\n0.111629 0.885166 0.469472 O\n0.097733 0.788212 0.921601 O\n0.124867 0.108213 0.331769 O\n0.331769 0.124867 0.108213 O\n0.414412 0.811643 0.806395 O\n0.711788 0.402267 0.578399 O\n0.288212 0.597733 0.421601 O\n0.385166 0.611629 0.969472 O\n0.888371 0.114834 0.530528 O\n0.885166 0.469472 0.111629 O\n0.530528 0.888371 0.114834 O\n0.311643 0.914412 0.306395 O\n0.168231 0.391787 0.375133 O\n0.811643 0.806395 0.414412 O\n0.085588 0.693605 0.688357 O\n0.402267 0.578399 0.711788 O\n0.688357 0.085588 0.693605 O\n0.585588 0.188357 0.193605 O\n0.614834 0.388371 0.030528 O\n0.597733 0.421601 0.288212 O\n0.193605 0.585588 0.188357 O\n0.921601 0.097733 0.788212 O\n0.388371 0.030528 0.614834 O\n0.891787 0.668231 0.875133 O\n0.469472 0.111629 0.885166 O\n0.668231 0.875133 0.891787 O\n0.391787 0.375133 0.168231 O\n0.611629 0.969472 0.385166 O\n0.375133 0.168231 0.391787 O\n0.030528 0.614834 0.388371 O\n0.421601 0.288212 0.597733 O\n0.188357 0.193605 0.585588 O\n0.078399 0.902267 0.211788 O\n0.969472 0.385166 0.611629 O\n0.875133 0.891787 0.668231 O\n0.902267 0.211788 0.078399 O\n0.578399 0.711788 0.402267 O\n0.211788 0.078399 0.902267 O\n0.788212 0.921601 0.097733 O\n0.831769 0.608213 0.624867 O\n0.306395 0.311643 0.914412 O\n0.806395 0.414412 0.811643 O\n0.114834 0.530528 0.888371 O\n0.108213 0.331769 0.124867 O\n0.693605 0.688357 0.085588 O\n0.914412 0.306395 0.311643 O\n0.624867 0.831769 0.608213 O\n0.608213 0.624867 0.831769 O\n",
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{
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"structure_string": "Na6 Al2 As4\n1.0\n-3.118251 3.502925 6.846184\n3.118251 -3.502925 6.846184\n3.118251 3.502925 -6.846184\nNa Al As\n6 2 4\ndirect\n0.625104 0.310525 0.314580 Na\n0.374896 0.689475 0.685420 Na\n0.004055 0.189475 0.814580 Na\n0.995945 0.810525 0.185420 Na\n0.500000 0.250000 0.750000 Na\n0.500000 0.750000 0.250000 Na\n0.000000 0.750000 0.750000 Al\n0.000000 0.250000 0.250000 Al\n0.695081 0.896585 0.798496 As\n0.304919 0.103415 0.201504 As\n0.901911 0.603415 0.298496 As\n0.098089 0.396585 0.701504 As\n",
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{
"id": "mp-1189569",
"created_at": "2022-09-04T14:46:22.536709Z",
"structure_string": "Zn4 P2 O10\n1.0\n-5.599334 0.000000 0.000000\n-0.283400 -5.753323 0.000000\n1.390368 1.474409 6.241818\nZn P O\n4 2 10\ndirect\n0.612470 0.756810 0.508714 Zn\n0.387530 0.243190 0.491286 Zn\n0.967059 0.260262 0.810221 Zn\n0.032941 0.739738 0.189779 Zn\n0.165313 0.750684 0.727282 P\n0.834687 0.249316 0.272718 P\n0.219602 0.010710 0.848498 O\n0.780398 0.989290 0.151502 O\n0.061287 0.612148 0.867992 O\n0.938713 0.387852 0.132008 O\n0.397309 0.618388 0.663894 O\n0.602691 0.381612 0.336106 O\n0.031624 0.252753 0.484682 O\n0.968376 0.747247 0.515318 O\n0.641193 0.107439 0.688636 O\n0.358807 0.892561 0.311364 O\n",
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{
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"structure_string": "Rb2 Nd4 Cu2 S8\n1.0\n2.048045 -7.083486 0.000000\n2.048045 7.083486 0.000000\n0.000000 0.000000 14.081777\nRb Nd Cu S\n2 4 2 8\ndirect\n0.105949 0.894051 0.250000 Rb\n0.894051 0.105949 0.750000 Rb\n0.634457 0.365543 0.938514 Nd\n0.365543 0.634457 0.438514 Nd\n0.634457 0.365543 0.561486 Nd\n0.365543 0.634457 0.061486 Nd\n0.164650 0.835350 0.750000 Cu\n0.835350 0.164650 0.250000 Cu\n0.000000 0.000000 0.500000 S\n0.000000 0.000000 0.000000 S\n0.424202 0.575798 0.250000 S\n0.575798 0.424202 0.750000 S\n0.740006 0.259994 0.387227 S\n0.259994 0.740006 0.887227 S\n0.259994 0.740006 0.612773 S\n0.740006 0.259994 0.112773 S\n",
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{
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"structure_string": "V4 Ni2 O12\n1.0\n-1.473504 1.329328 5.510020\n6.779302 -0.001677 -0.103893\n-0.697124 6.743306 0.103952\nV Ni O\n4 2 12\ndirect\n0.755922 0.204603 0.612203 V\n0.744072 0.612209 0.204605 V\n0.255921 0.387753 0.795383 V\n0.244079 0.795385 0.387761 V\n0.750028 0.084229 0.084221 Ni\n0.249982 0.915819 0.915802 Ni\n0.636828 0.034545 0.807349 O\n0.136868 0.192700 0.965486 O\n0.863170 0.807343 0.034543 O\n0.363131 0.965475 0.192703 O\n0.774562 0.087576 0.380336 O\n0.725438 0.380339 0.087582 O\n0.274614 0.619729 0.912377 O\n0.225385 0.912385 0.619735 O\n0.554655 0.371018 0.648414 O\n0.054545 0.351506 0.628965 O\n0.945347 0.648419 0.371024 O\n0.445453 0.628968 0.351512 O\n",
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