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{
"id": "mp-1048717",
"created_at": "2022-09-04T14:46:21.495813Z",
"structure_string": "Sr4 Mg1 Co2 S2 O6\n1.0\n3.882258 0.000000 0.000000\n0.000000 3.882258 0.000000\n0.000000 0.000000 16.301384\nSr Mg Co S O\n4 1 2 2 6\ndirect\n0.000000 0.500000 0.191565 Sr\n0.500000 0.000000 0.808435 Sr\n0.000000 0.500000 0.414955 Sr\n0.500000 0.000000 0.585045 Sr\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.312959 Co\n0.000000 0.500000 0.687041 Co\n0.500000 0.000000 0.095710 S\n0.000000 0.500000 0.904290 S\n0.000000 0.000000 0.293344 O\n0.500000 0.500000 0.292946 O\n0.500000 0.500000 0.707054 O\n0.000000 0.000000 0.706656 O\n0.500000 0.000000 0.431996 O\n0.000000 0.500000 0.568004 O\n",
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{
"id": "mp-570166",
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"structure_string": "Zr6 Si7 Ni16\n1.0\n0.000000 5.741131 5.741131\n5.741131 0.000000 5.741131\n5.741131 5.741131 0.000000\nZr Si Ni\n6 7 16\ndirect\n0.792676 0.207324 0.792676 Zr\n0.792676 0.792676 0.207324 Zr\n0.207324 0.792676 0.792676 Zr\n0.207324 0.207324 0.792676 Zr\n0.792676 0.207324 0.207324 Zr\n0.207324 0.792676 0.207324 Zr\n0.000000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.169115 0.169115 0.169115 Ni\n0.618201 0.618201 0.145396 Ni\n0.381799 0.381799 0.381799 Ni\n0.169115 0.492655 0.169115 Ni\n0.169115 0.169115 0.492655 Ni\n0.145396 0.618201 0.618201 Ni\n0.618201 0.145396 0.618201 Ni\n0.830885 0.830885 0.830885 Ni\n0.854604 0.381799 0.381799 Ni\n0.381799 0.381799 0.854604 Ni\n0.381799 0.854604 0.381799 Ni\n0.507345 0.830885 0.830885 Ni\n0.618201 0.618201 0.618201 Ni\n0.830885 0.830885 0.507345 Ni\n0.492655 0.169115 0.169115 Ni\n0.830885 0.507345 0.830885 Ni\n",
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],
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"volume": 378.4620744707983,
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"formula_full": "Zr6 Si7 Ni16",
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"energy": -203.46066309,
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},
{
"id": "mp-1186262",
"created_at": "2022-09-04T14:46:21.488182Z",
"structure_string": "Nd3 Dy1\n1.0\n5.161197 0.000000 0.000000\n0.000000 5.161197 0.000000\n0.000000 0.000000 5.161197\nNd Dy\n3 1\ndirect\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Dy\n",
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"volume": 137.48373071119835,
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"spacegroup": 221
},
{
"id": "mp-1195133",
"created_at": "2022-09-04T14:46:21.517673Z",
"structure_string": "Ca6 H36 C24 O36\n1.0\n6.113459 0.000000 0.000000\n-0.105044 10.450673 0.000000\n-2.972298 -5.057591 15.741965\nCa H C O\n6 36 24 36\ndirect\n0.252160 0.118013 0.996029 Ca\n0.747840 0.881987 0.003971 Ca\n0.953152 0.804689 0.390479 Ca\n0.046848 0.195311 0.609521 Ca\n0.455520 0.575092 0.394220 Ca\n0.544480 0.424908 0.605780 Ca\n0.479756 0.334447 0.962626 H\n0.520244 0.665553 0.037374 H\n0.542943 0.398086 0.061802 H\n0.457057 0.601914 0.938198 H\n0.812968 0.259027 0.982954 H\n0.187032 0.740973 0.017046 H\n0.932021 0.305117 0.919431 H\n0.067979 0.694883 0.080569 H\n0.282034 0.342390 0.243406 H\n0.717966 0.657610 0.756594 H\n0.154285 0.972177 0.634986 H\n0.845715 0.027823 0.365014 H\n0.748591 0.251384 0.205104 H\n0.251409 0.748616 0.794896 H\n0.916270 0.131031 0.233399 H\n0.083730 0.868969 0.766601 H\n0.031679 0.185100 0.364660 H\n0.968321 0.814900 0.635340 H\n0.839228 0.308632 0.391530 H\n0.160772 0.691368 0.608470 H\n0.497062 0.815519 0.631656 H\n0.502938 0.184481 0.368344 H\n0.670064 0.922922 0.603518 H\n0.329936 0.077078 0.396482 H\n0.747629 0.037777 0.791791 H\n0.252371 0.962223 0.208209 H\n0.580134 0.887525 0.760737 H\n0.419866 0.112475 0.239263 H\n0.881224 0.503281 0.856586 H\n0.118776 0.496719 0.143414 H\n0.883579 0.359566 0.790670 H\n0.116421 0.640434 0.209330 H\n0.229213 0.422827 0.865853 H\n0.770787 0.577173 0.134147 H\n0.431510 0.399259 0.819556 H\n0.568490 0.600741 0.180444 H\n0.026378 0.206009 0.142780 C\n0.973622 0.793991 0.857220 C\n0.922921 0.228832 0.221630 C\n0.077079 0.771168 0.778370 C\n0.038794 0.338931 0.303637 C\n0.961206 0.661069 0.696363 C\n0.010390 0.293272 0.380460 C\n0.989610 0.706728 0.619540 C\n0.165046 0.359133 0.464700 C\n0.834954 0.640867 0.535300 C\n0.927045 0.474462 0.313550 C\n0.072955 0.525538 0.686450 C\n0.340496 0.888253 0.531901 C\n0.659504 0.111747 0.468099 C\n0.501911 0.909895 0.615659 C\n0.498089 0.090105 0.384341 C\n0.461964 0.027553 0.692239 C\n0.538036 0.972447 0.307761 C\n0.573301 0.996766 0.774418 C\n0.426699 0.003234 0.225582 C\n0.470651 0.044827 0.853864 C\n0.529349 0.955173 0.146136 C\n0.568960 0.160479 0.687505 C\n0.431040 0.839521 0.312495 C\n0.180573 0.289999 0.141722 O\n0.819427 0.710001 0.858278 O\n0.524802 0.310665 0.015489 O\n0.475198 0.689335 0.984511 O\n0.960509 0.101446 0.080659 O\n0.039491 0.898554 0.919341 O\n0.944688 0.246193 0.955819 O\n0.055312 0.753807 0.044181 O\n0.184816 0.294299 0.518943 O\n0.815184 0.705701 0.481057 O\n0.272727 0.471022 0.480347 O\n0.727273 0.528978 0.519653 O\n0.054431 0.579994 0.327609 O\n0.945569 0.420006 0.672391 O\n0.719453 0.471683 0.309995 O\n0.280547 0.528317 0.690005 O\n0.273116 0.356236 0.304860 O\n0.726884 0.643764 0.695140 O\n0.218069 0.981141 0.519138 O\n0.781931 0.018859 0.480862 O\n0.323872 0.772614 0.477123 O\n0.676128 0.227386 0.522877 O\n0.536760 0.990255 0.912610 O\n0.463240 0.009745 0.087390 O\n0.328085 0.131623 0.860874 O\n0.671915 0.868377 0.139126 O\n0.442847 0.253402 0.677085 O\n0.557153 0.746598 0.322915 O\n0.778322 0.167200 0.693647 O\n0.221678 0.832800 0.306353 O\n0.224091 0.037122 0.688882 O\n0.775909 0.962878 0.311118 O\n0.933344 0.412864 0.850508 O\n0.066656 0.587136 0.149492 O\n0.394280 0.436360 0.875823 O\n0.605720 0.563640 0.124177 O\n",
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"elements": [
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],
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"density_atomic": 0.10141681476952154,
"volume": 1005.7503800706402,
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"formula_full": "Ca6 H36 C24 O36",
"formula_reduced": "CaH6(C2O3)2",
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"energy": -670.2621143,
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},
{
"id": "mp-1188466",
"created_at": "2022-09-04T14:46:21.525397Z",
"structure_string": "Zn8 I4 N4\n1.0\n6.327334 0.000000 0.000000\n0.000000 6.436558 0.000000\n0.000000 0.000000 8.048137\nZn I N\n8 4 4\ndirect\n0.250000 0.650997 0.695754 Zn\n0.250000 0.150997 0.804246 Zn\n0.750000 0.349003 0.304246 Zn\n0.750000 0.849003 0.195754 Zn\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.250000 0.419801 0.381258 I\n0.250000 0.919801 0.118742 I\n0.750000 0.580199 0.618742 I\n0.750000 0.080199 0.881258 I\n0.250000 0.442130 0.873355 N\n0.250000 0.942130 0.626645 N\n0.750000 0.557870 0.126645 N\n0.750000 0.057870 0.373355 N\n",
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"elements": [
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"volume": 327.7704578168037,
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"formula_full": "Zn8 I4 N4",
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{
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"structure_string": "Mg4 Si8\n1.0\n5.523190 0.034462 0.724469\n-1.167694 3.508217 -0.616089\n0.050441 -0.049470 11.546997\nMg Si\n4 8\ndirect\n0.334861 0.436496 0.871471 Mg\n0.577558 0.686653 0.130626 Mg\n0.829722 0.408378 0.319988 Mg\n0.256817 0.778359 0.631610 Mg\n0.180478 0.016643 0.189993 Si\n0.931256 0.711039 0.828463 Si\n0.789136 0.993883 0.537060 Si\n0.467258 0.764664 0.395731 Si\n0.735875 0.171583 0.935188 Si\n0.033457 0.392042 0.087535 Si\n0.185142 0.134992 0.410655 Si\n0.678369 0.505240 0.661829 Si\n",
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{
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{
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{
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"structure_string": "Na2 Ca2 Ta2 Ti2 O12\n1.0\n5.550569 0.000000 0.000000\n0.000000 5.456484 0.000000\n0.000000 5.466069 7.753433\nNa Ca Ta Ti O\n2 2 2 2 12\ndirect\n0.226130 0.745657 0.249929 Na\n0.773870 0.745657 0.749929 Na\n0.704963 0.262810 0.250007 Ca\n0.295037 0.262810 0.750007 Ca\n0.243969 0.506196 0.999776 Ta\n0.756031 0.506196 0.499776 Ta\n0.244979 0.009420 0.496956 Ti\n0.755021 0.009420 0.996956 Ti\n0.732302 0.173263 0.751947 O\n0.469890 0.314705 0.462145 O\n0.469022 0.741132 0.038990 O\n0.962252 0.249262 0.456810 O\n0.957310 0.663808 0.044357 O\n0.233270 0.833747 0.749085 O\n0.267698 0.173263 0.251947 O\n0.530110 0.314705 0.962145 O\n0.530978 0.741132 0.538990 O\n0.037748 0.249262 0.956810 O\n0.042690 0.663808 0.544357 O\n0.766730 0.833747 0.249085 O\n",
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{
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}