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{
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{
"id": "mp-1094639",
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{
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"updated_at": "2021-11-28T01:40:04.153000Z",
"spacegroup": 225
},
{
"id": "mp-1188087",
"created_at": "2022-09-04T14:48:16.475853Z",
"structure_string": "Pt2 S2 N8 O8\n1.0\n7.085349 0.000000 0.000000\n0.000000 7.085349 0.000000\n-3.542674 -3.542674 7.337857\nPt S N O\n2 2 8 8\ndirect\n0.250000 0.750000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.750000 0.250000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.435732 0.564268 0.500000 N\n0.064268 0.935732 0.500000 N\n0.185732 0.814268 0.000000 N\n0.814268 0.185732 0.000000 N\n0.064268 0.564268 0.500000 N\n0.435732 0.935732 0.500000 N\n0.814268 0.814268 0.000000 N\n0.185732 0.185732 0.000000 N\n0.857774 0.188989 0.377978 O\n0.520203 0.188989 0.377978 O\n0.729797 0.561011 0.122022 O\n0.392226 0.561011 0.122022 O\n0.811011 0.142226 0.622022 O\n0.811011 0.479797 0.622022 O\n0.438989 0.270203 0.877978 O\n0.438989 0.607774 0.877978 O\n",
"nsites": 20,
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"elements": [
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"density": 3.1299240405939988,
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"volume": 368.37634786494107,
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"formula_full": "Pt2 S2 N8 O8",
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},
{
"id": "mp-758554",
"created_at": "2022-09-04T14:48:19.608992Z",
"structure_string": "Li8 Ag4 F20\n1.0\n10.008595 0.000000 0.000000\n0.000000 6.122547 0.000000\n0.000000 2.625744 7.612956\nLi Ag F\n8 4 20\ndirect\n0.729617 0.897218 0.537008 Li\n0.321143 0.615693 0.980947 Li\n0.770383 0.897218 0.037008 Li\n0.178857 0.615693 0.480947 Li\n0.821143 0.384307 0.519053 Li\n0.229617 0.102782 0.962992 Li\n0.678857 0.384307 0.019053 Li\n0.270383 0.102782 0.462992 Li\n0.989326 0.662001 0.773036 Ag\n0.510674 0.662001 0.273036 Ag\n0.489326 0.337999 0.726964 Ag\n0.010674 0.337999 0.226964 Ag\n0.878682 0.881807 0.846761 F\n0.150494 0.873599 0.538363 F\n0.127630 0.680437 0.944750 F\n0.621318 0.881807 0.346761 F\n0.586612 0.577666 0.793248 F\n0.838866 0.624373 0.622155 F\n0.349506 0.873599 0.038363 F\n0.372370 0.680437 0.444750 F\n0.338866 0.375627 0.877845 F\n0.086612 0.422334 0.706752 F\n0.913388 0.577666 0.293248 F\n0.661134 0.624373 0.122155 F\n0.627630 0.319563 0.555250 F\n0.650494 0.126401 0.961637 F\n0.161134 0.375627 0.377845 F\n0.413388 0.422334 0.206752 F\n0.378682 0.118193 0.653239 F\n0.872370 0.319563 0.055250 F\n0.849506 0.126401 0.461637 F\n0.121318 0.118193 0.153239 F\n",
"nsites": 32,
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"elements": [
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"density": 3.085986592743109,
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"volume": 466.5074279918182,
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"formula_full": "Li8 Ag4 F20",
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"formula_anonymous": "AB2C5",
"energy": -135.53778242,
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"updated_at": "2021-11-28T01:40:04.224000Z",
"spacegroup": 14
},
{
"id": "mp-1102900",
"created_at": "2022-09-04T14:48:16.292972Z",
"structure_string": "Ag8 S4\n1.0\n4.553498 0.000000 -0.088023\n0.000000 7.021124 0.000000\n0.416492 0.000000 8.289812\nAg S\n8 4\ndirect\n0.744262 0.539734 0.231205 Ag\n0.244262 0.960266 0.731205 Ag\n0.255738 0.460266 0.768795 Ag\n0.755738 0.039734 0.268795 Ag\n0.231660 0.823727 0.071263 Ag\n0.731660 0.676273 0.571263 Ag\n0.768340 0.176273 0.928737 Ag\n0.268340 0.323727 0.428737 Ag\n0.423557 0.784082 0.345072 S\n0.923557 0.715918 0.845072 S\n0.576443 0.215918 0.654928 S\n0.076443 0.284082 0.154928 S\n",
"nsites": 12,
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"density": 6.2043284854890866,
"density_atomic": 0.04523381160131243,
"volume": 265.288278285437,
"volume_molar": 13.31336128177461,
"formula_full": "Ag8 S4",
"formula_reduced": "Ag2S",
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"energy": -41.3906974,
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"updated_at": "2021-11-28T01:40:04.230000Z",
"spacegroup": 14
},
{
"id": "mp-1043166",
"created_at": "2022-09-04T14:48:14.780268Z",
"structure_string": "Zn2 Ni2 Ge4 O12\n1.0\n5.157264 -0.125367 1.007812\n1.197497 6.573995 0.614760\n-0.156444 -0.082489 6.707233\nZn Ni Ge O\n2 2 4 12\ndirect\n0.749870 0.262723 0.736969 Zn\n0.250113 0.737153 0.262763 Zn\n0.249655 0.092891 0.907457 Ni\n0.750123 0.907361 0.093027 Ni\n0.779102 0.392535 0.206666 Ge\n0.720820 0.793242 0.607502 Ge\n0.220746 0.607477 0.793203 Ge\n0.279106 0.206681 0.392517 Ge\n0.577466 0.292880 0.425467 O\n0.922468 0.574521 0.707066 O\n0.422560 0.707100 0.574479 O\n0.077469 0.425426 0.292906 O\n0.115881 0.136760 0.628895 O\n0.384187 0.371383 0.863127 O\n0.884398 0.863197 0.371327 O\n0.616042 0.628785 0.136770 O\n0.867482 0.201722 0.027801 O\n0.632377 0.971980 0.798309 O\n0.132485 0.798331 0.971959 O\n0.367651 0.027851 0.201791 O\n",
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"elements": [
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"formula_full": "Zn2 Ni2 Ge4 O12",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:40:04.240000Z",
"spacegroup": 15
},
{
"id": "mp-850920",
"created_at": "2022-09-04T14:48:15.953381Z",
"structure_string": "Li2 Mn8 B8 O24\n1.0\n6.176430 0.000000 0.000000\n-0.840368 7.726559 0.000000\n-0.060641 -0.212489 10.360331\nLi Mn B O\n2 8 8 24\ndirect\n0.368284 0.691090 0.793383 Li\n0.631716 0.308910 0.206617 Li\n0.544949 0.814709 0.531458 Mn\n0.922391 0.674226 0.700081 Mn\n0.077609 0.325774 0.299919 Mn\n0.561665 0.814240 0.056351 Mn\n0.455051 0.185291 0.468542 Mn\n0.958871 0.697600 0.209658 Mn\n0.041129 0.302400 0.790342 Mn\n0.438335 0.185760 0.943649 Mn\n0.254627 0.484919 0.555563 B\n0.747337 0.005338 0.294758 B\n0.245605 0.503260 0.035770 B\n0.718123 0.987201 0.787267 B\n0.252663 0.994662 0.705242 B\n0.745373 0.515081 0.444437 B\n0.281877 0.012799 0.212733 B\n0.754395 0.496740 0.964230 B\n0.340911 0.985096 0.580661 O\n0.159541 0.884205 0.273694 O\n0.656095 0.825685 0.727639 O\n0.188493 0.504294 0.682983 O\n0.364428 0.989764 0.088911 O\n0.340012 0.622031 0.485620 O\n0.162116 0.855314 0.766667 O\n0.211717 0.322534 0.492917 O\n0.714004 0.841087 0.230968 O\n0.156301 0.523339 0.157853 O\n0.788283 0.677466 0.507083 O\n0.357834 0.637182 0.972590 O\n0.659988 0.377969 0.514380 O\n0.209077 0.339075 0.974580 O\n0.811507 0.495706 0.317017 O\n0.343905 0.174315 0.272361 O\n0.790923 0.660925 0.025420 O\n0.840459 0.115795 0.726306 O\n0.642166 0.362818 0.027410 O\n0.659089 0.014904 0.419339 O\n0.843699 0.476661 0.842147 O\n0.285996 0.158913 0.769032 O\n0.837884 0.144686 0.233333 O\n0.635572 0.010236 0.911089 O\n",
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"volume": 494.4214224975895,
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"formula_full": "Li2 Mn8 B8 O24",
"formula_reduced": "LiMn4(BO3)4",
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},
{
"id": "mp-1236132",
"created_at": "2022-09-04T14:48:15.943192Z",
"structure_string": "Li1 Ti1 Fe5 O8\n1.0\n-4.377439 -0.000156 -4.375534\n4.436599 -4.422025 -0.059307\n-4.381913 -4.367540 0.004320\nLi Ti Fe O\n1 1 5 8\ndirect\n0.754767 0.381339 0.371782 Li\n0.479418 0.969534 0.510894 Ti\n0.239834 0.110134 0.130692 Fe\n0.765754 0.898998 0.867544 Fe\n0.484533 0.513686 0.507499 Fe\n0.021602 0.513762 0.970413 Fe\n0.021522 0.513608 0.507596 Fe\n0.975695 0.715577 0.264228 O\n0.947427 0.225990 0.275273 O\n0.503549 0.226700 0.719407 O\n0.503247 0.225934 0.275323 O\n0.013561 0.270041 0.742838 O\n0.025748 0.770139 0.737882 O\n0.506750 0.769293 0.255813 O\n0.506593 0.770267 0.737814 O\n",
"nsites": 15,
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"elements": [
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"Fe",
"O"
],
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"density": 4.49224627249393,
"density_atomic": 0.08782885781936908,
"volume": 170.78669098543165,
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"formula_full": "Li1 Ti1 Fe5 O8",
"formula_reduced": "LiTiFe5O8",
"formula_anonymous": "ABC5D8",
"energy": -117.48402459,
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"updated_at": "2021-11-28T01:40:04.312000Z",
"spacegroup": 160
},
{
"id": "mp-860928",
"created_at": "2022-09-04T14:48:19.751335Z",
"structure_string": "Li12 Mn8 P12 O48\n1.0\n4.322181 8.071678 0.000000\n-4.322181 8.071678 0.000000\n0.000000 8.055575 14.471388\nLi Mn P O\n12 8 12 48\ndirect\n0.498036 0.739560 0.841676 Li\n0.063064 0.234191 0.428332 Li\n0.639047 0.360953 0.750000 Li\n0.765809 0.936936 0.071668 Li\n0.260440 0.501964 0.658324 Li\n0.000000 0.500000 0.000000 Li\n0.739560 0.498036 0.341676 Li\n0.234191 0.063064 0.928332 Li\n0.360953 0.639047 0.250000 Li\n0.936936 0.765809 0.571668 Li\n0.501964 0.260440 0.158324 Li\n0.500000 0.000000 0.500000 Li\n0.213897 0.709888 0.030501 Mn\n0.860530 0.794310 0.335076 Mn\n0.205690 0.139470 0.164924 Mn\n0.290112 0.786103 0.469499 Mn\n0.709888 0.213897 0.530501 Mn\n0.794310 0.860530 0.835076 Mn\n0.139470 0.205690 0.664924 Mn\n0.786103 0.290112 0.969499 Mn\n0.020716 0.976201 0.867838 P\n0.050475 0.542972 0.193743 P\n0.661995 0.593085 0.527241 P\n0.406915 0.338005 0.972759 P\n0.457028 0.949525 0.306257 P\n0.023799 0.979284 0.632162 P\n0.976201 0.020716 0.367838 P\n0.542972 0.050475 0.693743 P\n0.593085 0.661995 0.027241 P\n0.338005 0.406915 0.472759 P\n0.949525 0.457028 0.806257 P\n0.979284 0.023799 0.132162 P\n0.588006 0.928743 0.790477 O\n0.713582 0.976696 0.611267 O\n0.822419 0.990186 0.372045 O\n0.137434 0.938937 0.051265 O\n0.458122 0.694906 0.978718 O\n0.010778 0.864693 0.219780 O\n0.207660 0.893869 0.884202 O\n0.249525 0.500506 0.173250 O\n0.800988 0.673009 0.466746 O\n0.607563 0.974611 0.307078 O\n0.675392 0.510302 0.626141 O\n0.928743 0.588006 0.290477 O\n0.241657 0.529315 0.982364 O\n0.976696 0.713582 0.111267 O\n0.470685 0.758343 0.517636 O\n0.990186 0.822419 0.872045 O\n0.489698 0.324608 0.873858 O\n0.938937 0.137434 0.551265 O\n0.025389 0.392437 0.192922 O\n0.694906 0.458122 0.478718 O\n0.864693 0.010778 0.719780 O\n0.326991 0.199012 0.033254 O\n0.106131 0.792340 0.615798 O\n0.499494 0.750475 0.326750 O\n0.500506 0.249525 0.673250 O\n0.893869 0.207660 0.384202 O\n0.673009 0.800988 0.966746 O\n0.135307 0.989222 0.280220 O\n0.305094 0.541878 0.521282 O\n0.974611 0.607563 0.807078 O\n0.061063 0.862566 0.448735 O\n0.510302 0.675392 0.126141 O\n0.009814 0.177581 0.127955 O\n0.529315 0.241657 0.482364 O\n0.023304 0.286418 0.888733 O\n0.758343 0.470685 0.017636 O\n0.071257 0.411994 0.709523 O\n0.324608 0.489698 0.373859 O\n0.392437 0.025389 0.692922 O\n0.199012 0.326991 0.533254 O\n0.750475 0.499494 0.826750 O\n0.792340 0.106131 0.115798 O\n0.989222 0.135307 0.780220 O\n0.541878 0.305094 0.021282 O\n0.862566 0.061063 0.948735 O\n0.177581 0.009814 0.627955 O\n0.286418 0.023304 0.388733 O\n0.411994 0.071257 0.209523 O\n",
"nsites": 80,
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"elements": [
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"volume": 1009.733957219571,
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"formula_full": "Li12 Mn8 P12 O48",
"formula_reduced": "Li3Mn2(PO4)3",
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"energy": -599.38837836,
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{
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],
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"formula_full": "La2 Ti2 Ge6",
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},
{
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"structure_string": "Cd12 H72 S16 N8 O84\n1.0\n0.000000 10.249130 0.000000\n-0.109561 0.000000 10.144997\n19.389085 0.000000 -4.361386\nCd H S N O\n12 72 16 8 84\ndirect\n0.134844 0.946845 0.342712 Cd\n0.634844 0.553155 0.657288 Cd\n0.865156 0.053155 0.657288 Cd\n0.365156 0.446845 0.342712 Cd\n0.847225 0.673062 0.324403 Cd\n0.347225 0.826938 0.675597 Cd\n0.152775 0.326938 0.675597 Cd\n0.652775 0.173062 0.324403 Cd\n0.782711 0.944902 0.059135 Cd\n0.282711 0.555098 0.940865 Cd\n0.217289 0.055098 0.940865 Cd\n0.717289 0.444902 0.059135 Cd\n0.491173 0.795720 0.202312 H\n0.991173 0.704280 0.797688 H\n0.508827 0.204280 0.797688 H\n0.008827 0.295720 0.202312 H\n0.411124 0.718600 0.257026 H\n0.911124 0.781400 0.742974 H\n0.588876 0.281400 0.742974 H\n0.088876 0.218600 0.257026 H\n0.575686 0.724176 0.258152 H\n0.075686 0.775824 0.741848 H\n0.424314 0.275824 0.741848 H\n0.924314 0.224176 0.258152 H\n0.484493 0.865746 0.288741 H\n0.984493 0.634254 0.711259 H\n0.515507 0.134254 0.711259 H\n0.015507 0.365746 0.288741 H\n0.353790 0.313260 0.073760 H\n0.853790 0.186740 0.926240 H\n0.646210 0.686740 0.926240 H\n0.146210 0.813260 0.073760 H\n0.297484 0.272491 0.147476 H\n0.797484 0.227509 0.852524 H\n0.702516 0.727509 0.852524 H\n0.202516 0.772491 0.147476 H\n0.426258 0.374403 0.152406 H\n0.926258 0.125597 0.847594 H\n0.573742 0.625597 0.847594 H\n0.073742 0.874403 0.152406 H\n0.281321 0.433729 0.135649 H\n0.781321 0.066271 0.864351 H\n0.718679 0.566271 0.864351 H\n0.218679 0.933729 0.135649 H\n0.239358 0.943825 0.474773 H\n0.739358 0.556175 0.525227 H\n0.760642 0.056175 0.525227 H\n0.260642 0.443825 0.474773 H\n0.305893 0.066299 0.452557 H\n0.805893 0.433701 0.547443 H\n0.694107 0.933701 0.547443 H\n0.194107 0.566299 0.452557 H\n0.912883 0.919691 0.421248 H\n0.412883 0.580309 0.578752 H\n0.087117 0.080309 0.578752 H\n0.587117 0.419691 0.421248 H\n0.005642 0.799209 0.437496 H\n0.505642 0.700791 0.562504 H\n0.994358 0.200791 0.562504 H\n0.494358 0.299209 0.437496 H\n0.877401 0.437070 0.389064 H\n0.377401 0.062930 0.610936 H\n0.122599 0.562930 0.610936 H\n0.622599 0.937070 0.389064 H\n0.978192 0.551284 0.421848 H\n0.478192 0.948716 0.578152 H\n0.021808 0.448716 0.578152 H\n0.521808 0.051284 0.421848 H\n0.574471 0.058139 0.153483 H\n0.074471 0.441861 0.846517 H\n0.425529 0.941861 0.846517 H\n0.925529 0.558139 0.153483 H\n0.640488 0.181439 0.131591 H\n0.140488 0.318561 0.868409 H\n0.359512 0.818561 0.868409 H\n0.859512 0.681439 0.131591 H\n0.606547 0.951038 0.944463 H\n0.106547 0.548962 0.055537 H\n0.393453 0.048962 0.055537 H\n0.893453 0.451038 0.944463 H\n0.644981 0.100903 0.977473 H\n0.144981 0.399097 0.022527 H\n0.355019 0.899097 0.022527 H\n0.855019 0.600903 0.977473 H\n0.340213 0.111836 0.253273 S\n0.840213 0.388164 0.746727 S\n0.659787 0.888164 0.746727 S\n0.159787 0.611836 0.253273 S\n0.855435 0.931884 0.232156 S\n0.355435 0.568116 0.767844 S\n0.144565 0.068116 0.767844 S\n0.644565 0.431884 0.232156 S\n0.587560 0.688861 0.438572 S\n0.087560 0.811139 0.561428 S\n0.412440 0.311139 0.561428 S\n0.912440 0.188861 0.438572 S\n0.525556 0.720839 0.059835 S\n0.025556 0.779161 0.940165 S\n0.474444 0.279161 0.940165 S\n0.974444 0.220839 0.059835 S\n0.491478 0.776011 0.252115 N\n0.991478 0.723989 0.747885 N\n0.508522 0.223989 0.747885 N\n0.008522 0.276011 0.252115 N\n0.339342 0.347889 0.126606 N\n0.839341 0.152111 0.873394 N\n0.660659 0.652111 0.873394 N\n0.160659 0.847889 0.126606 N\n0.486059 0.111230 0.244689 O\n0.986059 0.388770 0.755311 O\n0.513941 0.888770 0.755311 O\n0.013941 0.611230 0.244689 O\n0.298414 0.226524 0.310899 O\n0.798414 0.273476 0.689101 O\n0.701586 0.773476 0.689101 O\n0.201586 0.726524 0.310899 O\n0.277110 0.122063 0.187518 O\n0.777110 0.377937 0.812482 O\n0.722890 0.877937 0.812482 O\n0.222890 0.622063 0.187518 O\n0.300017 0.982872 0.271578 O\n0.800017 0.517128 0.728422 O\n0.699983 0.017128 0.728422 O\n0.199984 0.482872 0.271578 O\n0.998031 0.944299 0.247919 O\n0.498031 0.555701 0.752081 O\n0.001969 0.055701 0.752081 O\n0.501969 0.444299 0.247919 O\n0.797485 0.070303 0.241936 O\n0.297485 0.429697 0.758064 O\n0.202515 0.929697 0.758064 O\n0.702515 0.570303 0.241936 O\n0.841220 0.859906 0.157481 O\n0.341220 0.640094 0.842519 O\n0.158780 0.140094 0.842519 O\n0.658780 0.359906 0.157481 O\n0.786563 0.857020 0.277340 O\n0.286563 0.642980 0.722660 O\n0.213437 0.142980 0.722660 O\n0.713437 0.357020 0.277340 O\n0.670964 0.761435 0.396666 O\n0.170964 0.738565 0.603334 O\n0.329036 0.238565 0.603334 O\n0.829036 0.261435 0.396666 O\n0.563737 0.783383 0.507463 O\n0.063737 0.716617 0.492537 O\n0.436263 0.216617 0.492537 O\n0.936263 0.283383 0.507463 O\n0.659029 0.566319 0.449742 O\n0.159029 0.933681 0.550258 O\n0.340971 0.433681 0.550258 O\n0.840971 0.066319 0.449742 O\n0.462374 0.647584 0.402590 O\n0.962374 0.852416 0.597410 O\n0.537626 0.352416 0.597410 O\n0.037626 0.147584 0.402590 O\n0.649576 0.753495 0.026255 O\n0.149576 0.746505 0.973745 O\n0.350424 0.246505 0.973745 O\n0.850424 0.253495 0.026255 O\n0.417123 0.718744 0.008521 O\n0.917123 0.781256 0.991479 O\n0.582877 0.281256 0.991479 O\n0.082877 0.218744 0.008521 O\n0.539616 0.585913 0.076991 O\n0.039616 0.914087 0.923009 O\n0.460384 0.414087 0.923009 O\n0.960384 0.085913 0.076991 O\n0.495963 0.826591 0.122615 O\n0.995963 0.673409 0.877385 O\n0.504037 0.173409 0.877385 O\n0.004037 0.326591 0.122615 O\n0.278541 0.972025 0.434455 O\n0.778541 0.527975 0.565545 O\n0.721459 0.027975 0.565545 O\n0.221459 0.472025 0.434455 O\n0.969214 0.839733 0.399443 O\n0.469214 0.660267 0.600557 O\n0.030786 0.160267 0.600557 O\n0.530786 0.339733 0.399443 O\n0.931363 0.511321 0.379012 O\n0.431363 0.988679 0.620988 O\n0.068637 0.488679 0.620988 O\n0.568637 0.011321 0.379012 O\n0.615271 0.085177 0.113838 O\n0.115271 0.414823 0.886162 O\n0.384729 0.914823 0.886162 O\n0.884729 0.585177 0.113838 O\n0.680218 0.007485 0.964778 O\n0.180218 0.492515 0.035222 O\n0.319782 0.992515 0.035222 O\n0.819782 0.507485 0.964778 O\n",
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],
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"formula_full": "Cd12 H72 S16 N8 O84",
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"spacegroup": 14
},
{
"id": "mp-626750",
"created_at": "2022-09-04T14:48:15.618062Z",
"structure_string": "Sr2 H8 O6\n1.0\n3.937202 0.000000 0.000000\n-0.387711 5.666972 0.000000\n-0.326269 -0.064749 7.569177\nSr H O\n2 8 6\ndirect\n0.985289 0.363730 0.294062 Sr\n0.994133 0.634970 0.775563 Sr\n0.311363 0.962831 0.149320 H\n0.777014 0.852039 0.137129 H\n0.786379 0.098897 0.656089 H\n0.200163 0.107394 0.656486 H\n0.481598 0.401621 0.554176 H\n0.491491 0.816266 0.575865 H\n0.454246 0.271819 0.021148 H\n0.603484 0.549802 0.023354 H\n0.911663 0.721312 0.101309 O\n0.001036 0.209584 0.631136 O\n0.454941 0.108487 0.177354 O\n0.492318 0.913910 0.685681 O\n0.519426 0.532212 0.473390 O\n0.466096 0.426455 0.943917 O\n",
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}
]
}