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{
"id": "jvasp-45790",
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{
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"structure_string": "Sr2 Cu2 H12 O10\n1.0\n0.000000 5.381226 0.028770\n6.236875 0.000000 0.000000\n0.000000 -2.439372 -7.563556\nSr Cu H O\n2 2 12 10\ndirect\n0.000001 0.453929 0.750000 Sr\n0.000000 0.546072 0.250000 Sr\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.628584 0.046098 0.607394 H\n0.628583 0.953903 0.107394 H\n0.651942 0.268956 0.964087 H\n0.348059 0.731044 0.035913 H\n0.432563 0.288293 0.143754 H\n0.371418 0.953903 0.392607 H\n0.567439 0.288293 0.356246 H\n0.651942 0.731044 0.464087 H\n0.432563 0.711708 0.643755 H\n0.567439 0.711708 0.856246 H\n0.371418 0.046098 0.892607 H\n0.348060 0.268956 0.535914 H\n0.157268 0.280349 0.505551 O\n0.714393 0.844697 0.056704 O\n0.500001 0.383052 0.250000 O\n0.842733 0.280349 0.994450 O\n0.842733 0.719652 0.494450 O\n0.157268 0.719652 0.005550 O\n0.285608 0.844697 0.443296 O\n0.500001 0.616949 0.750000 O\n0.285608 0.155304 0.943297 O\n0.714393 0.155304 0.556704 O\n",
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{
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"structure_string": "K2 Zr4 P6 O24\n1.0\n7.805342 -0.011512 5.427675\n2.830553 7.274027 5.427675\n-0.016860 -0.011512 9.506983\nK Zr P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 K\n0.499999 0.500001 0.499999 K\n0.148845 0.148846 0.148845 Zr\n0.351154 0.351155 0.351154 Zr\n0.851153 0.851155 0.851153 Zr\n0.648845 0.648846 0.648845 Zr\n0.750000 0.036931 0.463069 P\n0.036930 0.463070 0.749999 P\n0.463069 0.750001 0.036930 P\n0.249999 0.963070 0.536930 P\n0.963069 0.536931 0.249999 P\n0.536930 0.250001 0.963069 P\n0.367043 0.239789 0.989099 O\n0.739788 0.867045 0.489099 O\n0.760211 0.010901 0.632955 O\n0.010900 0.632957 0.760211 O\n0.632955 0.760212 0.010900 O\n0.132956 0.510901 0.260211 O\n0.510900 0.260212 0.132956 O\n0.260211 0.132956 0.510900 O\n0.239788 0.989100 0.367043 O\n0.989099 0.367044 0.239788 O\n0.069186 0.294078 0.922545 O\n0.930812 0.705923 0.077454 O\n0.922545 0.069187 0.294077 O\n0.577454 0.205923 0.430813 O\n0.205922 0.430814 0.577454 O\n0.430813 0.577455 0.205922 O\n0.489099 0.739790 0.867043 O\n0.705922 0.077455 0.930812 O\n0.077454 0.930814 0.705922 O\n0.422545 0.794078 0.569186 O\n0.794077 0.569187 0.422544 O\n0.569186 0.422546 0.794077 O\n0.294077 0.922546 0.069186 O\n0.867043 0.489100 0.739788 O\n",
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{
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"structure_string": "Mg8 Si8 O24\n1.0\n4.979775 0.000000 -1.673245\n0.000000 8.924212 0.000000\n-0.571764 0.000000 9.845198\nMg Si O\n8 8 24\ndirect\n0.691859 0.843202 0.278647 Mg\n0.191858 0.656797 0.278647 Mg\n0.349599 0.510955 0.767143 Mg\n0.308143 0.156797 0.721353 Mg\n0.808143 0.343203 0.721353 Mg\n0.650403 0.489045 0.232857 Mg\n0.150403 0.010955 0.232857 Mg\n0.849599 0.989045 0.767143 Mg\n0.242723 0.834332 0.569455 Si\n0.757278 0.165667 0.430545 Si\n0.292302 0.211430 0.985917 Si\n0.207699 0.711430 0.014083 Si\n0.742724 0.665667 0.569455 Si\n0.792302 0.288569 0.985917 Si\n0.257278 0.334332 0.430545 Si\n0.707700 0.788569 0.014083 Si\n0.463789 0.685293 0.618716 O\n0.889705 0.769733 0.906916 O\n0.110297 0.230267 0.093084 O\n0.289379 0.830459 0.150530 O\n0.765825 0.947093 0.100213 O\n0.111780 0.842579 0.390886 O\n0.388221 0.342579 0.609114 O\n0.568947 0.027457 0.348364 O\n0.610297 0.269733 0.093084 O\n0.036213 0.185293 0.381285 O\n0.710622 0.169541 0.849470 O\n0.963789 0.814706 0.618715 O\n0.536213 0.314706 0.381284 O\n0.931055 0.527457 0.651635 O\n0.234177 0.052907 0.899787 O\n0.431054 0.972542 0.651636 O\n0.888221 0.157421 0.609114 O\n0.789380 0.669541 0.150530 O\n0.068947 0.472543 0.348365 O\n0.734177 0.447093 0.899786 O\n0.611781 0.657421 0.390886 O\n0.210622 0.330459 0.849470 O\n0.389704 0.730267 0.906916 O\n0.265824 0.552907 0.100214 O\n",
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{
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"created_at": "2022-09-04T14:36:12.354800Z",
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"structure_string": "Y4 Mg4\n1.0\n6.230785 -0.000000 -0.000000\n0.000000 6.230785 -0.000000\n0.000000 0.000000 6.230785\nY Mg\n4 4\ndirect\n0.500000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n",
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{
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"created_at": "2022-09-04T14:38:01.415540Z",
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"structure_string": "Li1 Ti1 V3 O10\n1.0\n6.596422 0.045765 0.121048\n0.045765 6.596422 -0.121048\n0.083620 -0.083620 4.516637\nLi Ti V O\n1 1 3 10\ndirect\n0.499252 0.999251 -0.000000 Li\n0.751373 0.251373 0.500001 Ti\n0.250319 0.750319 0.500000 V\n0.252408 0.250217 0.624384 V\n0.750218 0.752408 0.375617 V\n0.031627 0.759046 0.300540 O\n0.273772 0.224040 0.265135 O\n0.259047 0.531627 0.699460 O\n0.260324 0.959955 0.739122 O\n0.459956 0.760324 0.260878 O\n0.524215 0.235999 0.742585 O\n0.735998 0.024216 0.257417 O\n0.743701 0.483757 0.286932 O\n0.724039 0.773772 0.734866 O\n0.983757 0.243701 0.713069 O\n",
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{
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"structure_string": "Ca3 Al7 Cu2\n1.0\n5.331110 0.001986 7.479132\n2.394181 4.763259 7.479132\n0.003220 0.001986 9.184670\nCa Al Cu\n3 7 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.142765 0.142765 0.142765 Ca\n0.857234 0.857237 0.857234 Ca\n0.499999 0.500001 0.499999 Al\n0.579607 0.072321 0.579607 Al\n0.579607 0.579608 0.072320 Al\n0.072320 0.579608 0.579607 Al\n0.927679 0.420393 0.420392 Al\n0.420392 0.927681 0.420392 Al\n0.420392 0.420393 0.927679 Al\n0.335274 0.335275 0.335274 Cu\n0.664725 0.664726 0.664725 Cu\n",
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"structure_string": "Li1 Ti1 S2\n1.0\n-1.732671 -3.001074 0.000000\n-3.465341 0.000000 0.000000\n-1.732671 -1.000358 -6.109801\nLi Ti S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.746362 0.746362 0.760913 S\n0.253637 0.253637 0.239087 S\n",
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{
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"structure_string": "Li4 Fe4 P4 O16\n1.0\n4.829967 -0.613908 -0.001018\n-1.098298 8.125462 -0.008680\n0.002094 0.011105 8.740499\nLi Fe P O\n4 4 4 16\ndirect\n0.940489 0.090812 0.633988 Li\n0.417548 0.483605 0.086495 Li\n0.940742 0.590721 0.866116 Li\n0.417249 0.983708 0.413582 Li\n0.591710 0.379515 0.489565 Fe\n0.047258 0.594785 0.497409 Fe\n0.047313 0.094782 0.002618 Fe\n0.591866 0.879345 0.010361 Fe\n0.051695 0.746864 0.163828 P\n0.558449 0.742190 0.675257 P\n0.051163 0.246784 0.336170 P\n0.558546 0.242175 0.824740 P\n0.151212 0.257735 0.167635 O\n0.720467 0.268623 0.670356 O\n0.727363 0.729185 0.152786 O\n0.236917 0.654095 0.700410 O\n0.726858 0.229263 0.347172 O\n0.236939 0.154294 0.799622 O\n0.602263 0.906242 0.586428 O\n0.219729 0.422887 0.408473 O\n0.602756 0.406056 0.913834 O\n0.138430 0.112526 0.431623 O\n0.220153 0.923038 0.091596 O\n0.679646 0.611116 0.581909 O\n0.720546 0.768372 0.829600 O\n0.679737 0.110809 0.917730 O\n0.139222 0.612758 0.068322 O\n0.151723 0.757717 0.332370 O\n",
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{
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"created_at": "2022-09-04T14:35:47.797256Z",
"updated_at": "2022-09-04T14:35:47.797288Z",
"structure_string": "Cd4 H16 S8 O20\n1.0\n5.517400 0.000000 -1.127211\n0.000000 7.148273 0.000000\n-0.074108 0.000000 14.134374\nCd H S O\n4 16 8 20\ndirect\n0.445463 0.169406 0.818086 Cd\n0.945463 0.330593 0.318086 Cd\n0.554536 0.830593 0.181914 Cd\n0.054536 0.669406 0.681913 Cd\n0.465338 0.635311 0.582634 H\n0.965338 0.864689 0.082634 H\n0.534661 0.364689 0.417366 H\n0.034661 0.135311 0.917366 H\n0.700920 0.858879 0.536468 H\n0.200920 0.641121 0.036469 H\n0.299079 0.141121 0.463531 H\n0.799079 0.358879 0.963531 H\n0.221968 0.624853 0.505090 H\n0.721968 0.875147 0.005090 H\n0.778031 0.375147 0.494910 H\n0.278031 0.124853 0.994909 H\n0.728974 0.661671 0.483398 H\n0.228973 0.838328 0.983398 H\n0.271026 0.338328 0.516602 H\n0.771026 0.161671 0.016602 H\n0.855498 0.177508 0.658987 S\n0.355499 0.322492 0.158987 S\n0.144501 0.822491 0.341013 S\n0.644501 0.677508 0.841013 S\n0.177722 0.026605 0.664562 S\n0.677723 0.473394 0.164562 S\n0.822277 0.973394 0.335438 S\n0.322277 0.526605 0.835438 S\n0.702390 0.415482 0.428193 O\n0.202390 0.084518 0.928193 O\n0.738806 0.724372 0.546258 O\n0.238806 0.775628 0.046258 O\n0.261193 0.275628 0.453742 O\n0.761193 0.224372 0.953742 O\n0.903690 0.363824 0.619588 O\n0.403690 0.136176 0.119588 O\n0.096310 0.636176 0.380412 O\n0.596310 0.863823 0.880411 O\n0.810108 0.195777 0.757854 O\n0.310108 0.304223 0.257854 O\n0.189892 0.804223 0.242146 O\n0.689892 0.695777 0.742146 O\n0.664384 0.079331 0.591559 O\n0.164385 0.420669 0.091559 O\n0.335615 0.920669 0.408440 O\n0.835615 0.579330 0.908440 O\n0.797610 0.915482 0.071807 O\n0.297610 0.584518 0.571806 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cd",
"H",
"S",
"O"
],
"chemical_system": "Cd-H-O-S",
"density": 3.108038398434086,
"density_atomic": 0.08619746848286572,
"volume": 556.8609014259092,
"volume_molar": 6.986447358598563,
"formula_full": "Cd4 H16 S8 O20",
"formula_reduced": "CdH4S2O5",
"formula_anonymous": "AB2C4D5",
"energy_above_hull": 2.377052270833333,
"spacegroup": 14
}
]
}