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{
"id": "jvasp-116618",
"created_at": "2022-09-04T14:38:42.692324Z",
"updated_at": "2022-09-04T14:38:42.692353Z",
"structure_string": "Hg6 Se4 F4\n1.0\n6.919968 -0.000000 -2.446578\n-3.459984 5.992868 -2.446578\n-0.000000 -0.000000 7.339735\nHg Se F\n6 4 4\ndirect\n0.167928 0.917927 0.250000 Hg\n0.332074 0.582073 0.750000 Hg\n0.917927 0.250000 0.167927 Hg\n0.582074 0.750000 0.332073 Hg\n0.250000 0.167927 0.917926 Hg\n0.750000 0.332073 0.582073 Hg\n0.909654 0.909653 0.909652 Se\n0.590347 0.500000 -0.000000 Se\n0.000000 0.590347 0.500000 Se\n0.500000 0.000000 0.590346 Se\n0.452016 0.452016 0.452016 F\n0.047984 0.500000 0.000000 F\n0.000000 0.047984 0.500000 F\n0.500000 0.000000 0.047984 F\n",
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{
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"structure_string": "Dy2 Mg2 V2 S8\n1.0\n6.612071 0.003176 3.884256\n2.208719 6.118776 3.804902\n0.019974 -0.000898 7.536276\nDy Mg V S\n2 2 2 8\ndirect\n0.500000 0.500001 0.499999 Dy\n-0.000000 0.499998 0.500002 Dy\n0.877977 0.872027 0.872019 Mg\n0.122023 0.127972 0.127982 Mg\n0.499999 0.500001 -0.000000 V\n0.500001 1.000001 0.500000 V\n0.712394 0.755149 0.755146 S\n0.266917 0.233333 0.732815 S\n0.266929 0.732812 0.233352 S\n0.722686 0.244865 0.244838 S\n0.733068 0.267188 0.766649 S\n0.277313 0.755137 0.755161 S\n0.287606 0.244850 0.244856 S\n0.733085 0.766667 0.267186 S\n",
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{
"id": "jvasp-22797",
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"updated_at": "2022-09-04T14:37:54.161835Z",
"structure_string": "Ga14 Ni6\n1.0\n6.920074 0.000000 -2.446616\n-3.460037 5.992960 -2.446616\n0.000000 -0.000000 7.339847\nGa Ni\n14 6\ndirect\n0.750000 0.250000 0.499999 Ga\n0.000000 0.000000 0.676852 Ga\n-0.000000 0.676851 -0.000001 Ga\n0.000000 0.000000 0.323149 Ga\n-0.000000 0.323149 -0.000000 Ga\n0.323148 0.000000 -0.000000 Ga\n0.323148 0.323149 0.323148 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.750000 0.499999 Ga\n0.676851 0.676851 0.676851 Ga\n0.250000 0.500000 0.750000 Ga\n0.749999 0.500000 0.249999 Ga\n0.499999 0.750000 0.249999 Ga\n0.676851 0.000000 -0.000001 Ga\n-0.000000 0.650489 0.650488 Ni\n0.349511 0.349511 -0.000001 Ni\n0.650488 0.650489 -0.000001 Ni\n0.650488 0.000000 0.650488 Ni\n0.349511 0.000000 0.349511 Ni\n-0.000000 0.349511 0.349511 Ni\n",
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{
"id": "jvasp-33572",
"created_at": "2022-09-04T14:38:10.243734Z",
"updated_at": "2022-09-04T14:38:10.243756Z",
"structure_string": "V2 P4 H12 O12\n1.0\n5.124725 3.966223 -3.228799\n-5.124725 3.966223 3.228799\n-0.004818 0.000000 7.491069\nV P H O\n2 4 12 12\ndirect\n0.239494 0.239494 0.750000 V\n0.760505 0.760505 0.250000 V\n0.567192 0.104006 0.213856 P\n0.104005 0.567192 0.286144 P\n0.432807 0.895994 0.786144 P\n0.895994 0.432807 0.713856 P\n0.721485 0.296101 0.610895 H\n0.296101 0.721485 0.889105 H\n0.278514 0.703898 0.389105 H\n0.826801 0.459614 0.847679 H\n0.459614 0.826801 0.652321 H\n0.703898 0.278515 0.110895 H\n0.540385 0.173199 0.347679 H\n0.144583 0.077848 0.378021 H\n0.077848 0.144583 0.121979 H\n0.855416 0.922152 0.621979 H\n0.922152 0.855417 0.878021 H\n0.173198 0.540385 0.152321 H\n0.041111 0.041111 0.250000 O\n0.958888 0.958888 0.750000 O\n0.916289 0.671878 0.142167 O\n0.671878 0.916289 0.357833 O\n0.083710 0.328122 0.857833 O\n0.649232 0.951298 0.951543 O\n0.951297 0.649232 0.548457 O\n0.048702 0.350767 0.451543 O\n0.350767 0.048702 0.048457 O\n0.444560 0.444560 0.750000 O\n0.328122 0.083710 0.642167 O\n0.555439 0.555439 0.250000 O\n",
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{
"id": "jvasp-103937",
"created_at": "2022-09-04T14:36:50.612858Z",
"updated_at": "2022-09-04T14:36:50.612877Z",
"structure_string": "Zn1 H20 C12 O4\n1.0\n4.242405 0.114887 0.308543\n2.102713 4.578030 0.275099\n-0.402718 0.731882 15.861889\nZn H C O\n1 20 12 4\ndirect\n0.243696 0.915765 0.858967 Zn\n0.230470 0.361237 0.511937 H\n0.366660 0.517313 0.648532 H\n0.632880 0.547295 0.074926 H\n0.116952 0.426593 0.185895 H\n0.550132 0.315636 0.218592 H\n0.106263 0.182206 0.351063 H\n0.566379 0.032795 0.354577 H\n0.213255 0.866577 0.506003 H\n0.668096 0.710666 0.486164 H\n0.245067 0.598330 0.026889 H\n0.813442 0.362871 0.618954 H\n0.369171 0.073872 0.066260 H\n0.793008 -0.008493 0.100519 H\n0.166477 0.925008 0.215727 H\n0.625193 0.772641 0.224391 H\n0.131699 0.680299 0.369093 H\n0.588584 0.514498 0.353197 H\n0.365994 0.022346 0.651153 H\n0.812496 0.860323 0.616153 H\n0.678813 0.204715 0.484858 H\n0.720757 0.351021 0.958946 C\n0.514178 0.431736 0.041230 C\n0.521177 0.166365 0.096924 C\n0.382541 0.239760 0.186927 C\n0.379125 -0.030649 0.238009 C\n0.350413 0.990127 0.333818 C\n0.568186 0.342629 0.612418 C\n0.430367 0.682469 0.475869 C\n0.473223 0.385265 0.518895 C\n0.614732 0.037682 0.652027 C\n0.732636 -0.003404 0.742388 C\n0.370610 0.705165 0.380767 C\n0.654122 0.536746 0.895422 O\n0.511593 0.116247 0.801010 O\n0.063106 -0.144874 0.755105 O\n0.976379 0.089310 0.958977 O\n",
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],
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"formula_full": "Zn1 H20 C12 O4",
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},
{
"id": "jvasp-45756",
"created_at": "2022-09-04T14:38:04.058576Z",
"updated_at": "2022-09-04T14:38:04.058601Z",
"structure_string": "Na6 Zn2 P2 C2 O14\n1.0\n0.000000 5.139280 -0.006815\n6.585838 0.000000 0.000000\n0.000000 0.007519 -8.994083\nNa Zn P C O\n6 2 2 2 14\ndirect\n0.241643 0.750000 0.085209 Na\n0.752735 0.000717 0.257800 Na\n0.752735 0.499283 0.257800 Na\n0.247265 0.500717 0.742200 Na\n0.247265 -0.000717 0.742200 Na\n0.758357 0.250000 0.914791 Na\n0.223541 0.250000 0.364987 Zn\n0.776459 0.750000 0.635013 Zn\n0.708431 0.250000 0.585390 P\n0.291569 0.750000 0.414610 P\n0.259756 0.250000 0.064098 C\n0.740244 0.750000 0.935902 C\n0.541318 0.750000 0.846370 O\n0.786433 0.062413 0.680152 O\n0.786433 0.437587 0.680152 O\n0.406420 0.250000 0.563496 O\n0.161284 0.750000 0.569349 O\n0.838716 0.250000 0.430651 O\n0.704205 0.750000 0.078808 O\n0.213567 0.562413 0.319848 O\n0.213567 0.937587 0.319848 O\n0.458682 0.250000 0.153630 O\n0.026838 0.250000 0.119048 O\n0.973162 0.750000 0.880952 O\n0.593580 0.750000 0.436504 O\n0.295795 0.250000 0.921192 O\n",
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"formula_full": "Na6 Zn2 P2 C2 O14",
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{
"id": "jvasp-110715",
"created_at": "2022-09-04T14:38:37.106504Z",
"updated_at": "2022-09-04T14:38:37.106520Z",
"structure_string": "Rb3 Al1 Cl6\n1.0\n6.539345 -0.000000 3.775493\n2.179782 6.165354 3.775493\n-0.000000 -0.000000 7.550986\nRb Al Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n0.781723 0.218277 0.218277 Cl\n0.218277 0.218277 0.781723 Cl\n0.218277 0.781722 0.781723 Cl\n0.218277 0.781722 0.218277 Cl\n0.781723 0.218277 0.781723 Cl\n0.781723 0.781722 0.218277 Cl\n",
"nsites": 10,
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},
{
"id": "jvasp-59874",
"created_at": "2022-09-04T14:37:06.065073Z",
"updated_at": "2022-09-04T14:37:06.065099Z",
"structure_string": "Y2 Mn4 S8\n1.0\n6.364087 -0.000000 -3.341227\n-1.754187 6.117552 -3.341227\n0.026657 0.035375 7.782278\nY Mn S\n2 4 8\ndirect\n0.375001 0.625001 0.750000 Y\n0.624999 0.375000 0.250000 Y\n-0.000000 0.500001 0.000001 Mn\n0.000001 0.000000 0.500000 Mn\n0.500002 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.772122 0.791043 0.544244 S\n0.746799 0.227880 0.955758 S\n0.208959 0.227880 0.955757 S\n0.227879 0.208958 0.455757 S\n0.227877 0.746797 0.455755 S\n0.253201 0.772121 0.044244 S\n0.772122 0.253202 0.544244 S\n0.791042 0.772122 0.044243 S\n",
"nsites": 14,
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{
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"created_at": "2022-09-04T14:36:11.315697Z",
"updated_at": "2022-09-04T14:36:11.315731Z",
"structure_string": "Au4 Cl8\n1.0\n6.768245 0.157767 -0.024385\n0.626987 6.678119 0.057981\n2.230808 0.196529 6.745722\nAu Cl\n4 8\ndirect\n0.735979 0.516600 0.468807 Au\n0.264023 0.483401 0.531192 Au\n0.638224 0.234168 0.088535 Au\n0.361778 0.765833 0.911463 Au\n0.851675 0.219316 0.299217 Cl\n0.148327 0.780685 0.700782 Cl\n0.343269 0.181252 0.371909 Cl\n0.656733 0.818748 0.628090 Cl\n0.427367 0.258457 0.885335 Cl\n0.572635 0.741543 0.114663 Cl\n0.925312 0.287709 0.817431 Cl\n0.074690 0.712291 0.182568 Cl\n",
"nsites": 12,
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},
{
"id": "jvasp-119375",
"created_at": "2022-09-04T14:38:31.895468Z",
"updated_at": "2022-09-04T14:38:31.895494Z",
"structure_string": "Li6 Mn2 P4 H2 O16\n1.0\n8.330685 0.000000 0.000000\n-0.000000 4.871343 1.192755\n-0.000000 0.087209 7.525702\nLi Mn P H O\n6 2 4 2 16\ndirect\n0.809753 0.065412 0.692441 Li\n0.655477 0.141391 0.377725 Li\n0.155476 0.858608 0.622275 Li\n0.309752 0.934587 0.307559 Li\n0.831758 0.605765 0.970944 Li\n0.331758 0.394235 0.029056 Li\n0.503220 0.761697 0.737859 Mn\n0.003220 0.238303 0.262141 Mn\n0.365640 0.375251 0.464308 P\n0.865640 0.624749 0.535692 P\n0.631859 0.121712 0.029948 P\n0.131858 0.878287 0.970052 P\n0.487431 0.680955 0.225981 H\n0.987432 0.319044 0.774019 H\n0.335479 0.630006 0.539133 O\n0.835479 0.369994 0.460867 O\n0.426469 0.490716 0.255710 O\n0.035125 0.635961 0.088366 O\n0.280292 0.765278 0.886323 O\n0.926469 0.509284 0.744291 O\n0.682342 0.920147 0.912286 O\n0.495122 0.180521 0.566257 O\n0.714865 0.791023 0.557996 O\n0.995122 0.819479 0.433744 O\n0.528701 0.968073 0.196909 O\n0.182342 0.079853 0.087715 O\n0.780292 0.234721 0.113677 O\n0.214865 0.208977 0.442004 O\n0.028701 0.031927 0.803091 O\n0.535125 0.364039 0.911634 O\n",
"nsites": 30,
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"density_atomic": 0.09850966045806203,
"volume": 304.53866007153414,
"volume_molar": 6.113248926041901,
"formula_full": "Li6 Mn2 P4 H2 O16",
"formula_reduced": "Li3MnP2HO8",
"formula_anonymous": "ABC2D3E8",
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"spacegroup": 4
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{
"id": "jvasp-88679",
"created_at": "2022-09-04T14:35:59.218080Z",
"updated_at": "2022-09-04T14:35:59.218112Z",
"structure_string": "Au4 Cl8\n1.0\n6.443764 0.130723 2.071744\n0.581389 6.674062 0.320643\n0.035978 0.118373 7.107896\nAu Cl\n4 8\ndirect\n0.735962 0.516637 0.468667 Au\n0.264038 0.483361 0.531332 Au\n0.638002 0.234164 0.088519 Au\n0.361998 0.765835 0.911480 Au\n0.851619 0.219356 0.298989 Cl\n0.148381 0.780643 0.701010 Cl\n0.343142 0.181190 0.371985 Cl\n0.656858 0.818808 0.628014 Cl\n0.427020 0.258417 0.885503 Cl\n0.572980 0.741582 0.114496 Cl\n0.925031 0.287692 0.817321 Cl\n0.074968 0.712307 0.182679 Cl\n",
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"volume_molar": 15.283419684291127,
"formula_full": "Au4 Cl8",
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"formula_anonymous": "AB2",
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"spacegroup": 2
},
{
"id": "jvasp-32273",
"created_at": "2022-09-04T14:38:01.641195Z",
"updated_at": "2022-09-04T14:38:01.641210Z",
"structure_string": "Bi2 Cl2 F16\n1.0\n5.085801 -0.084131 -0.421873\n-0.316959 5.709180 -0.104930\n-0.123874 0.034153 10.508914\nBi Cl F\n2 2 16\ndirect\n0.000000 0.000000 0.000000 Bi\n0.000000 -0.000000 0.500000 Bi\n0.570834 0.603236 0.248426 Cl\n0.429166 0.396764 0.751574 Cl\n0.188225 0.325905 0.570256 F\n0.811775 0.674095 0.429743 F\n0.118130 0.218813 0.851085 F\n0.881870 0.781187 0.148915 F\n0.642191 0.951568 0.894986 F\n0.357809 0.048432 0.105014 F\n0.818687 0.170812 0.351535 F\n0.644648 0.531961 0.669013 F\n0.355353 0.468039 0.330987 F\n0.601019 0.448166 0.888579 F\n0.398981 0.551834 0.111420 F\n0.300563 0.947727 0.390457 F\n0.699437 0.052273 0.609542 F\n0.181313 0.829187 0.648464 F\n0.888281 0.288174 0.090872 F\n0.111719 0.711826 0.909128 F\n",
"nsites": 20,
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"elements": [
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],
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"volume": 304.57734594050197,
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"formula_full": "Bi2 Cl2 F16",
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}
]
}