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{
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{
"id": "oqmd-824733",
"created_at": "2022-09-04T15:22:25.945544Z",
"updated_at": "2022-09-04T15:22:25.945559Z",
"structure_string": "Zr4 H6 O11\n1.0\n-5.607464 -8.922875 0.016416\n-3.125277 4.654568 -0.037326\n2.006247 -0.040775 -4.431265\nH O Zr\n6 11 4\ndirect\n0.214685 0.928184 0.301789 H\n0.728135 0.466313 0.503801 H\n0.580194 0.372499 0.574585 H\n0.456442 0.523406 0.591762 H\n0.092728 0.173202 0.646449 H\n0.596032 0.012916 0.757405 H\n0.239120 0.904460 0.105526 O\n0.774720 0.905015 0.202786 O\n0.988062 0.439777 0.237944 O\n0.423246 0.548628 0.266026 O\n0.617977 0.327159 0.402136 O\n0.188996 0.993770 0.594366 O\n0.686085 0.026318 0.680867 O\n0.893469 0.705338 0.741885 O\n0.047739 0.277474 0.746815 O\n0.498542 0.479301 0.771033 O\n0.478795 0.957168 0.859746 O\n0.578718 0.861242 0.197538 Zr\n0.055618 0.639354 0.677885 Zr\n0.875977 0.057342 0.927807 Zr\n0.378487 0.188674 0.952405 Zr\n",
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{
"id": "oqmd-824919",
"created_at": "2022-09-04T15:22:26.277993Z",
"updated_at": "2022-09-04T15:22:26.278026Z",
"structure_string": "Mg3 C3 S1\n1.0\n3.708234 -0.000714 0.000380\n-1.391783 5.056868 0.002251\n-0.308787 -2.142745 5.551556\nC Mg S\n3 3 1\ndirect\n0.086853 0.080461 0.224389 C\n0.955602 0.893468 0.328871 C\n0.822700 0.702209 0.428092 C\n0.241671 0.515396 0.188812 Mg\n0.663591 0.272991 0.430484 Mg\n0.974940 0.949392 0.819329 Mg\n0.634997 0.325727 0.847495 S\n",
"nsites": 7,
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"elements": [
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"chemical_system": "C-Mg-S",
"density": 2.248967611928406,
"density_atomic": 0.06723195860409148,
"volume": 104.11715120811617,
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"formula_full": "Mg3 C3 S1",
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"formula_anonymous": "AB3C3",
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"spacegroup": 1
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{
"id": "oqmd-824664",
"created_at": "2022-09-04T15:22:26.408742Z",
"updated_at": "2022-09-04T15:22:26.408754Z",
"structure_string": "Ca1 Co2 F6\n1.0\n4.208191 -0.090704 0.041165\n-1.478668 4.062730 -0.045073\n-1.618764 -1.693423 5.916705\nCa Co F\n1 2 6\ndirect\n0.877941 0.268408 0.380115 Ca\n0.189593 0.063188 0.876674 Co\n0.719148 0.595878 0.877773 Co\n0.541432 0.885738 0.001963 F\n0.944536 0.631310 0.164849 F\n0.304399 0.264885 0.186514 F\n0.098008 0.889584 0.567536 F\n0.475602 0.536925 0.588892 F\n0.889312 0.295778 0.757508 F\n",
"nsites": 9,
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"elements": [
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"F"
],
"chemical_system": "Ca-Co-F",
"density": 4.497198355445284,
"density_atomic": 0.08963356125701215,
"volume": 100.4088186811379,
"volume_molar": 6.718622662701445,
"formula_full": "Ca1 Co2 F6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 1
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{
"id": "oqmd-824920",
"created_at": "2022-09-04T15:22:26.265882Z",
"updated_at": "2022-09-04T15:22:26.265909Z",
"structure_string": "Mg3 C3 S1\n1.0\n3.537385 0.001155 0.000776\n0.847436 4.959478 -0.002270\n1.721248 1.845432 5.334227\nC Mg S\n3 3 1\ndirect\n0.494866 0.777893 0.563117 C\n0.265591 0.944626 0.685353 C\n0.029320 0.109943 0.814708 C\n0.447893 0.971425 0.135954 Mg\n0.656643 0.336972 0.520262 Mg\n0.915474 0.551914 0.831679 Mg\n0.295985 0.461811 0.181456 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
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"chemical_system": "C-Mg-S",
"density": 2.5020516920862037,
"density_atomic": 0.07479780273198162,
"volume": 93.5856368011594,
"volume_molar": 8.051226827583115,
"formula_full": "Mg3 C3 S1",
"formula_reduced": "Mg3C3S",
"formula_anonymous": "AB3C3",
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"spacegroup": 1
},
{
"id": "oqmd-824909",
"created_at": "2022-09-04T15:22:26.359223Z",
"updated_at": "2022-09-04T15:22:26.359250Z",
"structure_string": "Mg4 C3 S1\n1.0\n3.669729 -0.000888 -0.000057\n0.833726 6.254171 0.000948\n0.326591 3.084288 5.773279\nC Mg S\n3 4 1\ndirect\n0.956544 0.943224 0.741582 C\n0.905378 0.726071 0.775972 C\n0.869794 0.500819 0.817581 C\n0.368727 0.483221 0.038358 Mg\n0.977280 0.598425 0.437938 Mg\n0.432313 0.099474 0.535846 Mg\n0.932028 0.116613 0.952035 Mg\n0.449888 0.948525 0.244044 S\n",
"nsites": 8,
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"elements": [
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"density": 2.0718668615575715,
"density_atomic": 0.06037886646011061,
"volume": 132.4966907963602,
"volume_molar": 9.973921527623471,
"formula_full": "Mg4 C3 S1",
"formula_reduced": "Mg4C3S",
"formula_anonymous": "AB3C4",
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"spacegroup": 1
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{
"id": "oqmd-824946",
"created_at": "2022-09-04T15:22:27.048831Z",
"updated_at": "2022-09-04T15:22:27.048857Z",
"structure_string": "Li1 P3 Se5\n1.0\n5.093357 0.004273 -0.006821\n-1.753500 7.419176 0.037127\n-0.961913 -3.690145 7.110282\nLi P Se\n1 3 5\ndirect\n0.372934 0.349859 0.383524 Li\n0.860322 0.901525 0.157926 P\n0.889737 0.653163 0.685248 P\n0.711233 0.601084 0.911219 P\n0.062803 0.114362 0.041362 Se\n0.105233 0.676953 0.128216 Se\n0.889051 0.344998 0.499005 Se\n0.578315 0.738372 0.542657 Se\n0.310646 0.911238 0.818208 Se\n",
"nsites": 9,
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"elements": [
"Li",
"P",
"Se"
],
"chemical_system": "Li-P-Se",
"density": 3.049641768878793,
"density_atomic": 0.03341438244495386,
"volume": 269.34509458094607,
"volume_molar": 18.022600806466336,
"formula_full": "Li1 P3 Se5",
"formula_reduced": "LiP3Se5",
"formula_anonymous": "AB3C5",
"formation_energy": -0.290991354097756,
"spacegroup": 1
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{
"id": "oqmd-824922",
"created_at": "2022-09-04T15:22:26.995533Z",
"updated_at": "2022-09-04T15:22:26.995553Z",
"structure_string": "Mg3 C3 S1\n1.0\n4.118855 -0.001416 0.001170\n-0.922050 4.100490 0.001785\n-1.284788 -1.362413 6.233205\nC Mg S\n3 3 1\ndirect\n0.549142 0.377560 0.195678 C\n0.418013 0.198382 0.324096 C\n0.288428 0.019850 0.454698 C\n0.079958 0.571125 0.178287 Mg\n0.758167 0.830330 0.485298 Mg\n0.400589 0.258274 0.819907 Mg\n0.977878 0.631592 0.809508 S\n",
"nsites": 7,
"nelements": 3,
"elements": [
"C",
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"chemical_system": "C-Mg-S",
"density": 2.2240397989499194,
"density_atomic": 0.06648675192286983,
"volume": 105.28413251591209,
"volume_molar": 9.057655225790223,
"formula_full": "Mg3 C3 S1",
"formula_reduced": "Mg3C3S",
"formula_anonymous": "AB3C3",
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"spacegroup": 1
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{
"id": "oqmd-824949",
"created_at": "2022-09-04T15:22:26.732304Z",
"updated_at": "2022-09-04T15:22:26.732318Z",
"structure_string": "Li1 P3 Se5\n1.0\n5.420595 -0.002026 0.011617\n2.461161 6.357062 0.008381\n0.951200 0.484204 6.797810\nLi P Se\n1 3 5\ndirect\n0.771141 0.476166 0.695423 Li\n0.378867 0.984752 0.423412 P\n0.052636 0.848860 0.532708 P\n0.337616 0.992136 0.897113 P\n0.447333 0.646916 0.039082 Se\n0.182816 0.201432 0.165866 Se\n0.707938 0.726087 0.269834 Se\n0.251899 0.523498 0.662950 Se\n0.915618 0.053284 0.808656 Se\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"Se"
],
"chemical_system": "Li-P-Se",
"density": 3.5072604364937647,
"density_atomic": 0.03842842879284956,
"volume": 234.2016127829469,
"volume_molar": 15.671056426643574,
"formula_full": "Li1 P3 Se5",
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"formula_anonymous": "AB3C5",
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"spacegroup": 1
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{
"id": "oqmd-824950",
"created_at": "2022-09-04T15:22:26.885732Z",
"updated_at": "2022-09-04T15:22:26.885760Z",
"structure_string": "Li1 P3 Se5\n1.0\n6.740676 0.011760 0.005158\n-1.286650 6.597819 -0.013598\n-2.413889 -3.152298 6.120355\nLi P Se\n1 3 5\ndirect\n0.346918 0.194280 0.237944 Li\n0.780765 0.305362 0.083313 P\n0.222384 0.049702 0.669812 P\n0.538838 0.335220 0.805849 P\n0.120347 0.416821 0.111635 Se\n0.711675 0.504987 0.347804 Se\n0.452242 0.003811 0.496796 Se\n0.299977 0.850714 0.877047 Se\n0.685609 0.921770 0.972507 Se\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Li-P-Se",
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"density_atomic": 0.03307579251422287,
"volume": 272.10232365951396,
"volume_molar": 18.207094380007458,
"formula_full": "Li1 P3 Se5",
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"formula_anonymous": "AB3C5",
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"spacegroup": 1
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{
"id": "oqmd-824890",
"created_at": "2022-09-04T15:22:26.933343Z",
"updated_at": "2022-09-04T15:22:26.933373Z",
"structure_string": "Li1 P1 Se3\n1.0\n4.833027 -0.004455 0.006359\n-1.588184 5.356274 -0.004158\n-0.355293 -1.377727 5.431363\nLi P Se\n1 1 3\ndirect\n0.015488 0.099577 0.281363 Li\n0.415581 0.122485 0.763723 P\n0.483637 0.985206 0.375554 Se\n0.219134 0.449447 0.718215 Se\n0.874448 0.378692 0.999032 Se\n",
"nsites": 5,
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"elements": [
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"volume": 140.56167920802324,
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"formula_full": "Li1 P1 Se3",
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"spacegroup": 1
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{
"id": "oqmd-824930",
"created_at": "2022-09-04T15:22:26.935870Z",
"updated_at": "2022-09-04T15:22:26.935887Z",
"structure_string": "Mg5 C4 S1\n1.0\n3.742887 -0.000401 0.001269\n-0.324474 6.687279 0.000958\n-1.017840 -3.071630 5.891368\nC Mg S\n4 5 1\ndirect\n0.746391 0.266151 0.023794 C\n0.214398 0.816337 0.090228 C\n0.129400 0.857895 0.291895 C\n0.048548 0.897902 0.488626 C\n0.272489 0.169192 0.145079 Mg\n0.889412 0.542580 0.384692 Mg\n0.614365 0.078697 0.645734 Mg\n0.667308 0.820696 0.927536 Mg\n0.228999 0.445874 0.950998 Mg\n0.447809 0.440806 0.580963 S\n",
"nsites": 10,
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"density": 2.2702758378224623,
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"volume": 147.4794982750143,
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"formula_full": "Mg5 C4 S1",
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{
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"created_at": "2022-09-04T15:22:28.283814Z",
"updated_at": "2022-09-04T15:22:28.283844Z",
"structure_string": "Li1 P3 O5\n1.0\n4.124016 -0.027166 -0.006070\n1.450238 4.875720 -0.102966\n1.565557 -0.570030 6.068717\nLi O P\n1 5 3\ndirect\n0.310458 0.288330 0.869639 Li\n0.919731 0.625651 0.017395 O\n0.477103 0.857570 0.382680 O\n0.969058 0.801565 0.640563 O\n0.690849 0.420270 0.743208 O\n0.391862 0.928972 0.925693 O\n0.834861 0.898343 0.214300 P\n0.231818 0.648711 0.394763 P\n0.714509 0.692018 0.825158 P\n",
"nsites": 9,
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"elements": [
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}
]
}