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{
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"results": [
{
"id": "jvasp-34347",
"created_at": "2022-09-04T14:37:17.253317Z",
"updated_at": "2022-09-04T14:37:17.253346Z",
"structure_string": "Ba2 Fe2 F8\n1.0\n4.142437 0.000000 -1.180606\n0.000000 5.803244 0.000000\n-0.046989 -0.000000 7.692794\nBa Fe F\n2 2 8\ndirect\n0.852405 0.969881 0.704809 Ba\n0.147595 0.469882 0.295190 Ba\n0.411417 0.505749 0.822833 Fe\n0.588584 0.005749 0.177166 Fe\n0.919712 0.508311 0.839422 F\n0.080288 0.008311 0.160577 F\n0.469116 0.842747 0.938232 F\n0.530884 0.342748 0.061767 F\n0.699898 0.212039 0.399794 F\n0.300103 0.712038 0.600205 F\n0.673220 0.733670 0.346440 F\n0.326780 0.233670 0.653559 F\n",
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{
"id": "jvasp-34466",
"created_at": "2022-09-04T14:37:14.364289Z",
"updated_at": "2022-09-04T14:37:14.364318Z",
"structure_string": "Li8 C2 O8\n1.0\n5.077252 0.766117 -0.000000\n-0.723530 5.083495 -0.000000\n0.000000 -0.000000 5.682449\nLi C O\n8 2 8\ndirect\n0.117387 0.420625 0.039351 Li\n0.420626 0.117387 0.539351 Li\n0.882613 0.579374 0.539351 Li\n0.411923 0.588076 0.391521 Li\n0.056656 0.943343 0.224263 Li\n0.588076 0.411923 0.891521 Li\n0.579374 0.882613 0.039351 Li\n0.943343 0.056657 0.724263 Li\n0.694328 0.305671 0.243035 C\n0.305671 0.694328 0.743036 C\n0.578351 0.739946 0.717597 O\n0.739946 0.578351 0.217597 O\n0.421649 0.260054 0.217597 O\n0.260054 0.421649 0.717597 O\n0.174358 0.825641 0.553178 O\n0.825642 0.174358 0.053178 O\n0.779873 0.220127 0.459530 O\n0.220127 0.779872 0.959530 O\n",
"nsites": 18,
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],
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"density_atomic": 0.12014826988125758,
"volume": 149.81489136538863,
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"formula_full": "Li8 C2 O8",
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"spacegroup": 36
},
{
"id": "jvasp-29869",
"created_at": "2022-09-04T14:37:14.602341Z",
"updated_at": "2022-09-04T14:37:14.602368Z",
"structure_string": "Al2 H2 O4\n1.0\n1.446677 6.032430 -0.000921\n-1.446013 6.032760 -0.000958\n-0.000040 0.000537 3.728896\nAl H O\n2 2 4\ndirect\n0.674221 0.684186 0.269228 Al\n0.313246 0.323141 0.769237 Al\n0.012955 0.022951 0.460423 H\n0.974503 0.984394 0.960420 H\n0.284564 0.294468 0.269894 O\n0.702907 0.712851 0.769890 O\n0.071365 0.081389 0.266644 O\n0.916097 0.925942 0.766654 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Al-H-O",
"density": 3.061675404640351,
"density_atomic": 0.12294295275574636,
"volume": 65.07083017514462,
"volume_molar": 4.898321233559705,
"formula_full": "Al2 H2 O4",
"formula_reduced": "AlHO2",
"formula_anonymous": "ABC2",
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"spacegroup": 36
},
{
"id": "jvasp-27815",
"created_at": "2022-09-04T14:37:14.977687Z",
"updated_at": "2022-09-04T14:37:14.977714Z",
"structure_string": "P2 H4 F6\n1.0\n4.822531 -0.006840 0.000000\n-1.597814 4.550147 -0.000000\n0.000000 0.000000 6.028720\nP H F\n2 4 6\ndirect\n0.687068 0.312933 0.251080 P\n0.312933 0.687068 0.751080 P\n0.837212 0.612745 0.274638 H\n0.162789 0.387256 0.774638 H\n0.387255 0.162788 0.274638 H\n0.612746 0.837212 0.774638 H\n0.634458 0.365542 0.980938 F\n0.740129 0.259871 0.518346 F\n0.118339 0.881663 0.683360 F\n0.881662 0.118338 0.183360 F\n0.259872 0.740130 0.018346 F\n0.365543 0.634459 0.480938 F\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "F-H-P",
"density": 2.2601605344384015,
"density_atomic": 0.09075530808535702,
"volume": 132.2236710244406,
"volume_molar": 6.635579655942621,
"formula_full": "P2 H4 F6",
"formula_reduced": "PH2F3",
"formula_anonymous": "AB2C3",
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"spacegroup": 36
},
{
"id": "jvasp-9565",
"created_at": "2022-09-04T14:37:14.703263Z",
"updated_at": "2022-09-04T14:37:14.703292Z",
"structure_string": "Zn4 Sb4 O10\n1.0\n3.326077 0.003792 0.313476\n-0.005070 9.429310 -0.060379\n0.884001 0.054268 8.408409\nZn Sb O\n4 4 10\ndirect\n0.536326 0.035547 0.177695 Zn\n0.211895 -0.030055 0.827297 Zn\n0.463680 0.535545 0.322302 Zn\n0.788117 0.469950 0.672703 Zn\n-0.112419 0.840515 0.475604 Sb\n0.367284 0.208541 0.514154 Sb\n-0.367286 0.708540 0.985851 Sb\n0.112420 0.340514 0.024391 Sb\n0.448992 0.749340 0.352094 O\n0.025642 0.491657 0.198315 O\n0.550985 0.249338 0.147904 O\n0.206038 0.741548 0.839061 O\n0.351203 0.462255 0.546558 O\n0.326795 0.000657 0.595875 O\n-0.326790 0.500654 0.904127 O\n-0.351199 0.962250 -0.046559 O\n-0.025639 0.991662 0.301684 O\n0.793967 0.241548 0.660944 O\n",
"nsites": 18,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "O-Sb-Zn",
"density": 5.778778227616337,
"density_atomic": 0.0689371374153427,
"volume": 261.107447667154,
"volume_molar": 8.735698907421861,
"formula_full": "Zn4 Sb4 O10",
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"formula_anonymous": "A2B2C5",
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"spacegroup": 36
},
{
"id": "jvasp-50022",
"created_at": "2022-09-04T14:37:15.214484Z",
"updated_at": "2022-09-04T14:37:15.214510Z",
"structure_string": "Rb4 Pr2 O6\n1.0\n5.720560 3.579889 0.000000\n-5.720560 3.579889 0.000000\n0.000000 0.000000 6.520727\nRb Pr O\n4 2 6\ndirect\n0.476351 0.812112 0.278247 Rb\n0.187888 0.523649 0.778247 Rb\n0.523649 0.187888 0.778247 Rb\n0.812112 0.476351 0.278247 Rb\n0.111098 0.111098 0.243399 Pr\n0.888902 0.888902 0.743399 Pr\n0.102099 0.840171 0.011410 O\n0.159830 0.897902 0.511410 O\n0.599009 0.599009 0.617289 O\n0.400991 0.400991 0.117289 O\n0.840171 0.102099 0.011410 O\n0.897902 0.159830 0.511410 O\n",
"nsites": 12,
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"elements": [
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"Pr",
"O"
],
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"density": 4.474620020522517,
"density_atomic": 0.04493110777607125,
"volume": 267.0755428467487,
"volume_molar": 13.403054271471099,
"formula_full": "Rb4 Pr2 O6",
"formula_reduced": "Rb2PrO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.9621383916666668,
"spacegroup": 36
},
{
"id": "jvasp-22537",
"created_at": "2022-09-04T14:37:15.741377Z",
"updated_at": "2022-09-04T14:37:15.741400Z",
"structure_string": "C2 Cl2 F6\n1.0\n4.642103 0.000000 0.000000\n-0.000000 5.669540 -1.688671\n0.000000 -0.030348 5.915604\nC Cl F\n2 2 6\ndirect\n0.001294 0.313411 0.686588 C\n0.501293 0.686589 0.313411 C\n0.099733 0.135431 0.864568 Cl\n0.599733 0.864569 0.135431 Cl\n0.711895 0.327433 0.672566 F\n0.211895 0.672566 0.327433 F\n0.106289 0.224141 0.465624 F\n0.606288 0.775859 0.534375 F\n0.106289 0.534375 0.775858 F\n0.606288 0.465625 0.224141 F\n",
"nsites": 10,
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"elements": [
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"Cl",
"F"
],
"chemical_system": "C-Cl-F",
"density": 2.231654752549272,
"density_atomic": 0.06432835218978311,
"volume": 155.4524507405032,
"volume_molar": 9.361565398462766,
"formula_full": "C2 Cl2 F6",
"formula_reduced": "CClF3",
"formula_anonymous": "ABC3",
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"spacegroup": 36
},
{
"id": "jvasp-19302",
"created_at": "2022-09-04T14:37:16.346309Z",
"updated_at": "2022-09-04T14:37:16.346336Z",
"structure_string": "Mn4 Zn6 O14\n1.0\n5.143257 0.000000 -0.000000\n0.000000 4.913722 -1.325397\n-0.000000 -0.117784 9.334493\nMn Zn O\n4 6 14\ndirect\n0.752170 0.351290 0.204095 Mn\n0.252170 0.648710 0.795905 Mn\n0.252170 0.852803 0.204094 Mn\n0.752170 0.147197 0.795905 Mn\n0.709313 0.750729 -0.000000 Zn\n0.209313 0.249270 -0.000000 Zn\n0.805825 0.563853 0.605226 Zn\n0.305825 0.436147 0.394773 Zn\n0.805825 0.958626 0.394773 Zn\n0.305825 0.041374 0.605226 Zn\n0.316103 0.633020 -0.000000 O\n0.816104 0.366980 -0.000000 O\n0.437028 0.144444 0.153404 O\n0.937029 0.855557 0.846595 O\n0.058678 0.565636 0.260946 O\n0.558678 0.434365 0.739054 O\n0.193594 0.061521 0.403463 O\n0.058678 0.304689 0.739054 O\n0.693594 0.341944 0.403463 O\n0.193594 0.658056 0.596536 O\n0.937029 0.008961 0.153404 O\n0.693594 0.938479 0.596536 O\n0.558678 0.695311 0.260945 O\n0.437028 0.991040 0.846595 O\n",
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],
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"volume": 235.10338499524036,
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"formula_full": "Mn4 Zn6 O14",
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{
"id": "jvasp-11192",
"created_at": "2022-09-04T14:37:17.296153Z",
"updated_at": "2022-09-04T14:37:17.296176Z",
"structure_string": "Na2 Ge4 N6\n1.0\n5.185183 0.000000 0.000000\n0.000000 5.035242 -2.817152\n-0.000000 0.002093 5.769749\nNa Ge N\n2 4 6\ndirect\n0.494092 0.661935 0.661936 Na\n0.994092 0.338064 0.338065 Na\n0.024935 0.010640 0.675368 Ge\n0.524935 0.989359 0.324633 Ge\n0.524935 0.324632 0.989359 Ge\n0.024935 0.675367 0.010641 Ge\n0.951241 0.738619 0.738620 N\n0.451241 0.261380 0.261380 N\n0.381398 0.659212 0.073382 N\n0.381398 0.073381 0.659212 N\n0.881398 0.926618 0.340788 N\n0.881398 0.340787 0.926619 N\n",
"nsites": 12,
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],
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"volume": 150.67093765386707,
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"formula_full": "Na2 Ge4 N6",
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{
"id": "jvasp-8329",
"created_at": "2022-09-04T14:37:17.637832Z",
"updated_at": "2022-09-04T14:37:17.637852Z",
"structure_string": "Sb2 N2\n1.0\n3.285695 0.011671 -0.420773\n-0.008451 4.003879 0.046688\n-0.896975 -0.069555 5.804585\nSb N\n2 2\ndirect\n0.734697 0.785093 0.966598 Sb\n0.020677 0.285096 0.530744 Sb\n0.562346 0.978118 0.615670 N\n0.192991 0.478107 0.881687 N\n",
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{
"id": "jvasp-51015",
"created_at": "2022-09-04T14:37:18.795011Z",
"updated_at": "2022-09-04T14:37:18.795044Z",
"structure_string": "K2 H2 O2\n1.0\n0.000000 3.936381 0.177735\n3.954284 0.000000 0.000000\n0.000000 -1.673170 -5.325356\nK H O\n2 2 2\ndirect\n0.143106 0.760039 0.281918 K\n0.856894 0.260040 0.718082 K\n0.466860 0.900869 0.935049 H\n0.533140 0.400870 0.064951 H\n0.389385 0.738512 0.791764 O\n0.610615 0.238513 0.208235 O\n",
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{
"id": "jvasp-24644",
"created_at": "2022-09-04T14:37:19.039534Z",
"updated_at": "2022-09-04T14:37:19.039553Z",
"structure_string": "Br2 F10\n1.0\n4.875947 -0.020061 0.000000\n-0.605033 4.838305 0.000000\n0.000000 -0.000000 7.610711\nBr F\n2 10\ndirect\n0.829969 0.170032 0.254775 Br\n0.170032 0.829968 0.754775 Br\n0.097979 0.467442 0.244621 F\n0.902022 0.532558 0.744621 F\n0.338466 0.661534 0.590821 F\n0.661535 0.338465 0.090821 F\n0.355666 0.644334 0.910710 F\n0.644335 0.355666 0.410710 F\n0.006209 0.993791 0.564453 F\n0.993792 0.006209 0.064453 F\n0.467442 0.097978 0.744621 F\n0.532559 0.902021 0.244621 F\n",
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],
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"formula_full": "Br2 F10",
"formula_reduced": "BrF5",
"formula_anonymous": "AB5",
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"spacegroup": 36
}
]
}