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{
"id": "mp-1214401",
"created_at": "2022-09-04T14:40:28.226866Z",
"structure_string": "Ca2 Zn1 As2 H4 O10\n1.0\n5.678036 0.000000 0.000000\n-2.001336 5.608414 0.000000\n-0.897094 -2.735776 6.523130\nCa Zn As H O\n2 1 2 4 10\ndirect\n0.147590 0.294165 0.762986 Ca\n0.852410 0.705835 0.237014 Ca\n0.500000 0.000000 0.000000 Zn\n0.174548 0.338265 0.247512 As\n0.825452 0.661735 0.752488 As\n0.424791 0.842314 0.305479 H\n0.575209 0.157686 0.694521 H\n0.657499 0.126339 0.395749 H\n0.342501 0.873661 0.604251 H\n0.904313 0.245829 0.049564 O\n0.095687 0.754171 0.950436 O\n0.421396 0.044574 0.727803 O\n0.578604 0.955426 0.272197 O\n0.221486 0.653972 0.386009 O\n0.778514 0.346028 0.613991 O\n0.141110 0.157739 0.392831 O\n0.858890 0.842261 0.607169 O\n0.427740 0.347992 0.132103 O\n0.572260 0.652008 0.867897 O\n",
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{
"id": "mp-1346978",
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"structure_string": "Ta2 Zn4 Cu2 O12\n1.0\n7.433383 0.000000 0.000000\n0.000000 5.393275 0.000000\n0.000000 1.124968 5.507264\nTa Zn Cu O\n2 4 2 12\ndirect\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.750000 0.967768 0.044369 Zn\n0.750000 0.488335 0.557974 Zn\n0.250000 0.511665 0.442026 Zn\n0.250000 0.032232 0.955631 Zn\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.441609 0.178267 0.159076 O\n0.574439 0.715481 0.350362 O\n0.558391 0.821733 0.840924 O\n0.074439 0.284519 0.649638 O\n0.250000 0.856063 0.536378 O\n0.425561 0.284519 0.649638 O\n0.925561 0.715481 0.350362 O\n0.058391 0.178267 0.159076 O\n0.750000 0.372056 0.927839 O\n0.941609 0.821733 0.840924 O\n0.250000 0.627944 0.072161 O\n0.750000 0.143937 0.463622 O\n",
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},
{
"id": "mp-759408",
"created_at": "2022-09-04T14:40:28.241408Z",
"structure_string": "Ag2 H16 C8 N16 F2\n1.0\n6.208285 0.000000 0.000000\n-1.029586 7.665468 0.000000\n-1.335938 -0.705790 9.721952\nAg H C N F\n2 16 8 16 2\ndirect\n0.133399 0.358134 0.924821 Ag\n0.866600 0.641866 0.075179 Ag\n0.045031 0.272646 0.561965 H\n0.110781 0.485117 0.630917 H\n0.208965 0.860974 0.621435 H\n0.081467 0.010169 0.303189 H\n0.102358 0.995659 0.125961 H\n0.363240 0.742577 0.736001 H\n0.323611 0.112523 0.528936 H\n0.403079 0.811660 0.404238 H\n0.596921 0.188340 0.595762 H\n0.676389 0.887477 0.471064 H\n0.636760 0.257423 0.263999 H\n0.897642 0.004341 0.874039 H\n0.918533 0.989831 0.696811 H\n0.791035 0.139026 0.378565 H\n0.889219 0.514883 0.369083 H\n0.954969 0.727354 0.438035 H\n0.141319 0.871557 0.822703 C\n0.390824 0.782102 0.987222 C\n0.303013 0.520874 0.250559 C\n0.371671 0.361662 0.618620 C\n0.628329 0.638338 0.381380 C\n0.696987 0.479126 0.749441 C\n0.609176 0.217898 0.012778 C\n0.858681 0.128443 0.177297 C\n0.201984 0.836170 0.955593 N\n0.250705 0.827198 0.720932 N\n0.161036 0.383575 0.579968 N\n0.034318 0.046924 0.205128 N\n0.126755 0.529429 0.189985 N\n0.438858 0.264665 0.977012 N\n0.505568 0.499913 0.689529 N\n0.434757 0.208966 0.586169 N\n0.565243 0.791034 0.413831 N\n0.494432 0.500087 0.310471 N\n0.561142 0.735335 0.022988 N\n0.873245 0.470571 0.810015 N\n0.965682 0.953076 0.794872 N\n0.838964 0.616425 0.420032 N\n0.749295 0.172802 0.279068 N\n0.798016 0.163830 0.044407 N\n0.173301 0.904820 0.447479 F\n0.826699 0.095180 0.552521 F\n",
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"N",
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],
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"density": 2.117758147741158,
"density_atomic": 0.09510183206684374,
"volume": 462.66195975145826,
"volume_molar": 6.332307831638037,
"formula_full": "Ag2 H16 C8 N16 F2",
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{
"id": "mp-627334",
"created_at": "2022-09-04T14:40:28.248528Z",
"structure_string": "Si20 H20 O30\n1.0\n8.284942 0.000000 0.000000\n-3.695545 -10.017512 0.000000\n-3.728585 0.584969 -11.808108\nSi H O\n20 20 30\ndirect\n0.857311 0.136498 0.121312 Si\n0.082228 0.368920 0.389940 Si\n0.211561 0.882337 0.931739 Si\n0.876180 0.594603 0.522564 Si\n0.999074 0.923138 0.246277 Si\n0.285681 0.584552 0.251307 Si\n0.969660 0.078200 0.749636 Si\n0.664726 0.414843 0.730989 Si\n0.437355 0.985865 0.200159 Si\n0.686805 0.496771 0.319679 Si\n0.576315 0.000497 0.802641 Si\n0.304799 0.499510 0.699660 Si\n0.626874 0.207495 0.456174 Si\n0.471028 0.266977 0.059106 Si\n0.363257 0.783898 0.544135 Si\n0.521678 0.706424 0.958846 Si\n0.217875 0.083059 0.491360 Si\n0.163782 0.412610 0.013481 Si\n0.770153 0.858576 0.529888 Si\n0.877793 0.641386 0.966151 Si\n0.976188 0.965513 0.924627 H\n0.583580 0.535787 0.565154 H\n0.233810 0.823917 0.265753 H\n0.594857 0.662054 0.217747 H\n0.248893 0.123362 0.153987 H\n0.410278 0.327584 0.303459 H\n0.697133 0.816812 0.834082 H\n0.566019 0.691640 0.678267 H\n0.034339 0.182878 0.008835 H\n0.332146 0.311554 0.464932 H\n0.820068 0.254183 0.251737 H\n0.203034 0.781848 0.761242 H\n0.843184 0.969894 0.460218 H\n0.929258 0.542444 0.043099 H\n0.982360 0.852385 0.706411 H\n0.944678 0.650532 0.802417 H\n0.695356 0.054247 0.365055 H\n0.792608 0.487298 0.163215 H\n0.330212 0.960578 0.629203 H\n0.255358 0.532502 0.874466 H\n0.009515 0.053206 0.153142 O\n0.262150 0.462971 0.348417 O\n0.064521 0.999995 0.882437 O\n0.681181 0.498578 0.594095 O\n0.238469 0.916874 0.246795 O\n0.541269 0.584784 0.258901 O\n0.769383 0.045551 0.768868 O\n0.485706 0.449037 0.734816 O\n0.370785 0.131059 0.148766 O\n0.538287 0.347809 0.345693 O\n0.612258 0.836596 0.865091 O\n0.435359 0.661175 0.641405 O\n0.424374 0.139761 0.469170 O\n0.330833 0.343019 0.057694 O\n0.565903 0.846742 0.518408 O\n0.691662 0.644142 0.980790 O\n0.987562 0.247372 0.030407 O\n0.207901 0.261949 0.465606 O\n0.042342 0.783896 0.985901 O\n0.790350 0.722193 0.496387 O\n0.936991 0.250111 0.251544 O\n0.113172 0.791527 0.793949 O\n0.072587 0.014794 0.367427 O\n0.183316 0.489333 0.132412 O\n0.889073 0.895570 0.669018 O\n0.836523 0.596030 0.827396 O\n0.599714 0.093414 0.336552 O\n0.712027 0.432962 0.204310 O\n0.410283 0.904655 0.664532 O\n0.352990 0.589526 0.838872 O\n",
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"elements": [
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"volume": 980.0080891246593,
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"formula_full": "Si20 H20 O30",
"formula_reduced": "Si2H2O3",
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"energy": -433.69007975,
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"spacegroup": 1
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{
"id": "mp-5652",
"created_at": "2022-09-04T14:40:28.261230Z",
"structure_string": "Y2 Si2 O7\n1.0\n4.545560 3.466461 0.000000\n-4.545560 3.466461 0.000000\n0.000000 0.986905 4.685797\nY Si O\n2 2 7\ndirect\n0.307435 0.692565 0.000000 Y\n0.692565 0.307435 0.000000 Y\n0.782661 0.782661 0.411323 Si\n0.217339 0.217339 0.588677 Si\n0.383371 0.085767 0.778979 O\n0.914233 0.616629 0.221021 O\n0.616629 0.914233 0.221021 O\n0.085767 0.383371 0.778979 O\n0.000000 0.000000 0.500000 O\n0.380116 0.380116 0.287167 O\n0.619884 0.619884 0.712833 O\n",
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"formula_full": "Y2 Si2 O7",
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{
"id": "mp-1147739",
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"structure_string": "Ba2 Cu8 O8\n1.0\n6.638832 0.000000 0.000000\n0.000000 6.638832 0.000000\n0.000000 0.000000 6.286437\nBa Cu O\n2 8 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.750000 0.750000 0.500000 Cu\n0.250000 0.250000 0.500000 Cu\n0.500000 0.000000 0.742156 Cu\n0.500000 0.000000 0.257844 Cu\n0.000000 0.500000 0.257844 Cu\n0.000000 0.500000 0.742156 Cu\n0.809179 0.309179 0.771580 O\n0.690821 0.190821 0.228420 O\n0.190821 0.690821 0.771580 O\n0.309179 0.809179 0.228420 O\n0.309179 0.190821 0.771580 O\n0.809179 0.690821 0.228420 O\n0.190821 0.309179 0.228420 O\n0.690821 0.809179 0.771580 O\n",
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"formula_full": "Ba2 Cu8 O8",
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{
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{
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"structure_string": "Pr6 Si4 S16 I2\n1.0\n3.957365 8.050777 0.000000\n-3.957365 8.050777 0.000000\n0.000000 1.533045 10.828040\nPr Si S I\n6 4 16 2\ndirect\n0.923759 0.678530 0.181389 Pr\n0.597859 0.402141 0.250000 Pr\n0.076241 0.321470 0.818611 Pr\n0.321470 0.076241 0.318611 Pr\n0.678530 0.923759 0.681389 Pr\n0.402141 0.597859 0.750000 Pr\n0.696677 0.622748 0.470596 Si\n0.377252 0.303323 0.029404 Si\n0.303323 0.377252 0.529404 Si\n0.622748 0.696677 0.970596 Si\n0.149569 0.287835 0.085827 S\n0.721961 0.415083 0.957257 S\n0.712165 0.850431 0.414173 S\n0.550723 0.748491 0.161314 S\n0.110523 0.599502 0.647406 S\n0.400498 0.889477 0.852594 S\n0.278039 0.584917 0.042743 S\n0.850431 0.712165 0.914173 S\n0.748491 0.550723 0.661314 S\n0.251509 0.449277 0.338686 S\n0.889477 0.400498 0.352594 S\n0.415083 0.721961 0.457257 S\n0.449277 0.251509 0.838686 S\n0.599502 0.110523 0.147406 S\n0.584917 0.278039 0.542743 S\n0.287835 0.149569 0.585827 S\n0.986616 0.013384 0.750000 I\n0.013384 0.986616 0.250000 I\n",
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{
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"structure_string": "Li1 Bi1 B2 O5\n1.0\n4.330781 3.029094 0.000000\n-4.330781 3.029094 0.000000\n0.000000 0.450896 3.815598\nLi Bi B O\n1 1 2 5\ndirect\n0.398748 0.601252 0.500000 Li\n0.012587 0.987413 0.000000 Bi\n0.875671 0.489582 0.629298 B\n0.510418 0.124329 0.370702 B\n0.788218 0.700027 0.532234 O\n0.471368 0.928908 0.148109 O\n0.764796 0.235204 0.500000 O\n0.071092 0.528632 0.851891 O\n0.299973 0.211782 0.467766 O\n",
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{
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