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{
"id": "jvasp-111953",
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"structure_string": "Li4 Mn3 Fe1 O8\n1.0\n4.960818 0.038305 2.969081\n1.701702 4.659979 2.969081\n0.054320 0.038305 5.781195\nLi Mn Fe O\n4 3 1 8\ndirect\n0.500000 0.500001 0.499999 Li\n-0.000000 0.000000 0.499999 Li\n0.500000 0.000000 -0.000000 Li\n-0.000000 0.500000 -0.000000 Li\n0.500000 0.500001 -0.000000 Mn\n-0.000000 0.500001 0.499999 Mn\n0.500000 0.000001 0.499999 Mn\n0.000000 0.000000 0.000000 Fe\n0.256749 0.256750 0.256749 O\n0.756289 0.756291 0.259500 O\n0.259501 0.756291 0.756289 O\n0.743250 0.743252 0.743249 O\n0.756289 0.259503 0.756288 O\n0.243710 0.243711 0.740498 O\n0.740499 0.243711 0.243709 O\n0.243710 0.740499 0.243710 O\n",
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{
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"structure_string": "Li4 Mn4 Al4 O12\n1.0\n5.116860 0.267697 -1.402088\n2.494814 5.094029 -1.648648\n0.355212 -0.209459 10.001530\nLi Mn Al O\n4 4 4 12\ndirect\n0.632051 0.444156 0.873799 Li\n0.132053 0.944154 0.373799 Li\n0.367948 0.555844 0.126200 Li\n0.867946 0.055847 0.626201 Li\n0.958140 0.463922 0.202782 Mn\n0.041859 0.536079 0.797217 Mn\n0.458137 0.963923 0.702781 Mn\n0.541861 0.036078 0.297218 Mn\n0.207845 0.035607 0.956454 Al\n0.707844 0.535604 0.456454 Al\n0.792154 0.964394 0.043546 Al\n0.292154 0.464397 0.543545 Al\n0.179912 0.748877 0.967207 O\n0.439833 0.317140 0.697398 O\n0.939833 0.817139 0.197396 O\n0.560166 0.682861 0.302601 O\n0.060166 0.182861 0.802603 O\n0.615466 0.811441 0.895252 O\n0.115466 0.311439 0.395252 O\n0.384532 0.188560 0.104748 O\n0.884532 0.688562 0.604748 O\n0.820086 0.251123 0.032793 O\n0.320086 0.751123 0.532793 O\n0.679912 0.248878 0.467207 O\n",
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{
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"created_at": "2022-09-04T14:38:31.344695Z",
"updated_at": "2022-09-04T14:38:31.344713Z",
"structure_string": "Rb1 Tl1 S2 O8\n1.0\n4.753729 0.008853 7.513249\n2.183912 4.222388 7.513249\n0.014516 0.008853 8.890819\nRb Tl S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500001 0.499999 0.500000 Tl\n0.756154 0.756153 0.756154 S\n0.243847 0.243846 0.243847 S\n0.698637 0.698636 0.698637 O\n0.301364 0.301363 0.301364 O\n0.936769 0.225505 0.508929 O\n0.063233 0.491071 0.774494 O\n0.491071 0.774494 0.063232 O\n0.508929 0.936768 0.225506 O\n0.225507 0.508928 0.936768 O\n0.774495 0.063231 0.491071 O\n",
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{
"id": "jvasp-120587",
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"updated_at": "2022-09-04T14:38:46.903586Z",
"structure_string": "Li3 Fe5 Co2 O12\n1.0\n4.932034 0.014927 0.447827\n-2.605264 4.187813 0.447827\n-0.012315 -0.022245 9.514218\nLi Fe Co O\n3 5 2 12\ndirect\n0.673024 0.841862 0.744135 Li\n0.158139 0.326977 0.255866 Li\n0.076750 0.923250 0.500000 Li\n0.923478 0.076522 0.000000 Fe\n-0.005582 0.518292 0.736367 Fe\n0.481708 0.005583 0.263633 Fe\n0.582504 0.417496 0.000000 Fe\n0.423013 0.576988 0.500000 Fe\n0.746754 0.253246 0.500000 Co\n0.249440 0.750560 0.000000 Co\n0.035611 0.229886 0.614744 O\n0.394430 0.860254 0.613098 O\n0.222403 0.046717 0.113192 O\n0.537423 0.714630 0.107919 O\n0.770114 0.964389 0.385256 O\n0.874850 0.362313 0.107207 O\n0.953283 0.777598 0.886809 O\n0.705571 0.536125 0.614880 O\n0.637687 0.125151 0.892794 O\n0.285370 0.462578 0.892082 O\n0.463876 0.294429 0.385121 O\n0.139746 0.605570 0.386902 O\n",
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{
"id": "jvasp-21781",
"created_at": "2022-09-04T14:38:36.337200Z",
"updated_at": "2022-09-04T14:38:36.337222Z",
"structure_string": "Na2 Sm4 Ir2 O12\n1.0\n0.000000 5.466014 -0.002690\n5.945628 0.000000 0.000000\n0.000000 -5.287833 -7.865945\nNa Sm Ir O\n2 4 2 12\ndirect\n-0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.778233 0.078657 0.253505 Sm\n0.221766 0.578658 0.246495 Sm\n0.778233 0.421343 0.753504 Sm\n0.221766 0.921343 0.746495 Sm\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.142837 0.825620 0.444194 O\n0.857162 0.325620 0.055806 O\n0.605931 0.448668 0.234580 O\n0.394068 0.948668 0.265420 O\n0.394068 0.551332 0.765419 O\n0.270333 0.213242 0.930140 O\n0.729667 0.786758 0.069859 O\n0.270333 0.286758 0.430141 O\n0.142837 0.674380 0.944194 O\n0.729667 0.713242 0.569859 O\n0.605931 0.051332 0.734580 O\n0.857162 0.174380 0.555805 O\n",
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},
{
"id": "jvasp-112121",
"created_at": "2022-09-04T14:38:42.774105Z",
"updated_at": "2022-09-04T14:38:42.774136Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n4.290473 -0.142703 0.025204\n1.690745 4.084764 0.733509\n-0.078097 0.061539 9.827356\nSn H C F\n2 8 4 4\ndirect\n0.853086 0.365795 0.988911 Sn\n0.175558 0.104015 0.507894 Sn\n0.216533 0.922410 0.192936 H\n0.239139 0.434733 0.266267 H\n0.812103 0.547462 0.303888 H\n0.789493 0.035154 0.230552 H\n0.892095 0.608934 0.725947 H\n0.136573 0.860909 0.770868 H\n0.400196 0.087690 0.762461 H\n0.628458 0.382169 0.734338 H\n0.874256 0.374327 0.768290 C\n0.989523 0.126975 0.201603 C\n0.039108 0.342905 0.295208 C\n0.154400 0.095518 0.728511 C\n0.698957 0.989718 0.504530 F\n0.329703 0.480095 0.992207 F\n0.699961 0.854689 0.993569 F\n0.328759 0.615112 0.503262 F\n",
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{
"id": "jvasp-112045",
"created_at": "2022-09-04T14:38:42.778155Z",
"updated_at": "2022-09-04T14:38:42.778174Z",
"structure_string": "Ti1 H22 C12 O4\n1.0\n4.739351 -0.053845 1.072321\n0.348524 7.181407 1.554908\n-0.115067 -0.376335 9.645480\nTi H C O\n1 22 12 4\ndirect\n0.223274 0.286258 0.837093 Ti\n0.909471 0.358577 0.182126 H\n0.667930 0.183535 0.249230 H\n0.011826 0.074166 0.468140 H\n0.506259 0.441210 0.386507 H\n0.565870 0.989907 0.927343 H\n0.525155 0.676399 0.088682 H\n0.348268 0.749096 0.248009 H\n0.064910 0.628913 0.913304 H\n0.807887 0.884063 0.162265 H\n0.984039 0.666233 0.167837 H\n0.266237 0.425764 0.275875 H\n0.010597 0.820765 0.374215 H\n0.117250 0.623013 0.723793 H\n0.679009 0.192369 0.458812 H\n0.260567 0.009651 0.066124 H\n0.764571 0.823803 0.651587 H\n0.443522 -0.042597 0.661159 H\n0.403489 0.737976 0.512314 H\n0.470203 0.948609 0.395827 H\n0.414826 0.636879 0.806511 H\n0.860909 0.605236 0.433719 H\n0.228493 0.926032 0.906638 H\n0.688141 0.327101 0.192797 C\n0.822105 0.745917 0.377193 C\n0.483185 0.460585 0.273692 C\n0.527844 0.662323 0.203836 C\n0.798140 0.741500 0.221315 C\n0.566963 0.838571 0.466464 C\n0.636480 0.319024 0.044970 C\n0.800343 0.102571 0.529646 C\n0.824502 0.211846 0.644588 C\n0.207212 0.580251 0.821450 C\n0.337653 0.022719 0.949891 C\n0.639148 0.923929 0.588254 C\n0.068318 0.223641 0.672194 O\n0.854619 0.275816 0.950939 O\n0.394086 0.342742 0.018584 O\n0.602449 0.291879 0.707312 O\n",
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{
"id": "jvasp-112009",
"created_at": "2022-09-04T14:38:41.679503Z",
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"structure_string": "Sn1 H12 C7 O6\n1.0\n4.458250 -0.205343 -0.791939\n-2.154830 5.626038 -1.003487\n-0.229940 0.428830 9.342442\nSn H C O\n1 12 7 6\ndirect\n0.229003 0.663066 0.392361 Sn\n0.667091 0.074521 0.407305 H\n0.841381 0.008568 0.803207 H\n0.775079 0.302707 0.241134 H\n0.557830 0.388184 0.857390 H\n0.410860 0.149525 0.700624 H\n0.024127 0.257574 0.954054 H\n0.105878 0.547047 0.793734 H\n0.795094 0.729044 0.987951 H\n0.996810 0.987245 0.128089 H\n0.517140 0.114845 0.046797 H\n0.337112 0.865932 0.899561 H\n0.961620 0.305013 0.644540 H\n0.575025 0.992082 0.971879 C\n0.752013 0.861308 0.061981 C\n0.880989 0.422584 0.710924 C\n0.632002 0.272780 0.785562 C\n0.777739 0.565452 0.605440 C\n0.584073 0.736261 0.170269 C\n0.786366 0.132535 0.878715 C\n0.000771 0.721737 0.562556 O\n0.492102 0.008868 0.457494 O\n0.956333 0.309993 0.321150 O\n0.732972 0.668949 0.277046 O\n0.285795 0.704544 0.162077 O\n0.476256 0.530279 0.563851 O\n",
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{
"id": "jvasp-112221",
"created_at": "2022-09-04T14:38:46.907344Z",
"updated_at": "2022-09-04T14:38:46.907370Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.917629 -0.110511 -0.386702\n-1.141250 4.404507 -0.182024\n-0.063411 -0.085450 12.984944\nH Pb C O\n12 1 8 4\ndirect\n0.071794 0.922857 0.538900 H\n0.513399 0.945084 0.580000 H\n0.293741 0.809084 0.160737 H\n0.743273 0.835684 0.201531 H\n0.983715 0.392586 0.450904 H\n0.171712 0.857024 0.350151 H\n0.105687 0.338490 0.260669 H\n0.555156 0.371261 0.302289 H\n0.213616 0.283141 0.072447 H\n0.655207 0.305383 0.113570 H\n0.433262 0.419198 0.491670 H\n0.621208 0.889854 0.391756 H\n0.863535 0.114104 0.826218 Pb\n0.128078 0.637344 0.657810 C\n0.250680 0.780029 0.560183 C\n0.249677 0.555580 0.468989 C\n0.357722 0.721995 0.372488 C\n0.369189 0.506321 0.279943 C\n0.477304 0.672698 0.183440 C\n0.476331 0.448199 0.092264 C\n0.598984 0.590804 -0.005369 C\n0.229896 0.805198 0.745308 O\n0.923217 0.369133 0.652392 O\n0.497090 0.422912 0.907140 O\n0.803976 0.858961 0.000035 O\n",
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{
"id": "jvasp-38758",
"created_at": "2022-09-04T14:38:36.328661Z",
"updated_at": "2022-09-04T14:38:36.328686Z",
"structure_string": "Li4 Yb8 In4 Ge8\n1.0\n4.377306 -0.000000 0.000000\n0.000000 7.142305 0.000000\n0.000000 0.000000 16.615468\nYb Li In Ge\n8 4 4 8\ndirect\n0.750001 0.985127 0.279536 Yb\n0.250000 0.514874 0.779536 Yb\n0.750001 0.485127 0.220464 Yb\n0.250000 0.014873 0.720464 Yb\n0.750001 0.843156 0.062117 Yb\n0.250000 0.656845 0.562117 Yb\n0.750001 0.343155 0.437883 Yb\n0.250000 0.156845 0.937883 Yb\n0.750001 0.490269 0.933071 Li\n0.250000 0.009732 0.433070 Li\n0.750001 0.990269 0.566930 Li\n0.250000 0.509732 0.066930 Li\n0.750001 0.844610 0.846739 In\n0.250000 0.655391 0.346739 In\n0.750001 0.344610 0.653261 In\n0.250000 0.155391 0.153261 In\n0.750001 0.269405 0.060724 Ge\n0.750001 0.731490 0.684229 Ge\n0.250000 0.768511 0.184229 Ge\n0.750001 0.231489 0.815771 Ge\n0.250000 0.268511 0.315771 Ge\n0.750001 0.769406 0.439276 Ge\n0.250000 0.730595 0.939276 Ge\n0.250000 0.230595 0.560724 Ge\n",
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{
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"structure_string": "Ca4 Al6 W1 O16\n1.0\n7.692025 -0.000000 -2.719542\n-3.846012 6.661488 -2.719542\n0.000000 0.000000 8.158624\nCa Al W O\n4 6 1 16\ndirect\n0.497832 0.497832 0.497832 Ca\n-0.000000 -0.000000 0.502168 Ca\n0.502168 0.000000 0.000000 Ca\n0.000000 0.502168 0.000000 Ca\n0.250000 0.500000 0.750000 Al\n0.500000 0.250000 0.750000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.500000 0.750000 0.250000 Al\n0.750000 0.500000 0.250000 Al\n0.000000 0.000000 0.000000 W\n0.606787 0.305884 0.606787 O\n-0.000000 -0.000000 0.220394 O\n0.300903 0.694116 0.300903 O\n0.779606 0.779607 0.779606 O\n0.694116 0.300903 0.300903 O\n0.000000 0.393213 0.699097 O\n0.699097 -0.000000 0.393213 O\n0.393213 -0.000000 0.699097 O\n0.699097 0.393213 0.000000 O\n0.300903 0.300903 0.694116 O\n0.000000 0.699097 0.393213 O\n0.393213 0.699097 0.000000 O\n0.606787 0.606787 0.305884 O\n0.305884 0.606787 0.606787 O\n0.220394 0.000000 0.000000 O\n0.000000 0.220394 0.000000 O\n",
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"volume_molar": 9.32429475575106,
"formula_full": "Ca4 Al6 W1 O16",
"formula_reduced": "Ca4Al6WO16",
"formula_anonymous": "AB4C6D16",
"energy_above_hull": 2.486793499259259,
"spacegroup": 217
},
{
"id": "jvasp-112086",
"created_at": "2022-09-04T14:38:42.760343Z",
"updated_at": "2022-09-04T14:38:42.760373Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n3.881351 -0.259415 -0.341115\n-1.454358 4.502232 -0.145239\n-0.389294 0.039697 8.247701\nZn H C O\n1 6 5 4\ndirect\n0.009482 0.764176 0.244531 Zn\n-0.001038 0.383227 0.630458 H\n0.548627 0.369099 0.553514 H\n0.704502 0.930158 0.799726 H\n0.908149 0.470684 0.919117 H\n0.260954 0.933952 0.723824 H\n0.470527 0.474993 0.846657 H\n0.667786 0.007738 0.462119 C\n0.706417 0.229214 0.602669 C\n0.556702 0.078675 0.755052 C\n0.613618 0.321297 0.889958 C\n0.472937 0.212133 0.048545 C\n0.923812 0.081203 0.372563 O\n0.379505 0.760364 0.435793 O\n0.243916 0.937544 0.049361 O\n0.569325 0.397049 0.174787 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 2.3115804289154758,
"density_atomic": 0.11392418715126758,
"volume": 140.44427614616495,
"volume_molar": 5.286094999303224,
"formula_full": "Zn1 H6 C5 O4",
"formula_reduced": "ZnH6C5O4",
"formula_anonymous": "AB4C5D6",
"energy_above_hull": 4.145447149999999,
"spacegroup": 1
}
]
}