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{
"id": "jvasp-97788",
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"structure_string": "Li2 Cr2 P4 O14\n1.0\n4.792499 -0.025563 0.000000\n-2.287670 6.575683 0.000000\n0.000000 0.000000 7.989270\nLi Cr P O\n2 2 4 14\ndirect\n0.181651 0.180616 0.880555 Li\n0.818349 0.819384 0.380555 Li\n0.780470 0.769837 0.748858 Cr\n0.219530 0.230163 0.248858 Cr\n0.800503 0.416453 0.466331 P\n0.199497 0.583547 0.966331 P\n0.402964 0.019639 0.568778 P\n0.597036 0.980361 0.068778 P\n0.395968 0.110374 0.065099 O\n0.814248 0.023591 0.215176 O\n0.185752 0.976409 0.715175 O\n0.749861 0.989663 0.898826 O\n0.250139 0.010337 0.398826 O\n0.924386 0.638614 0.929762 O\n0.396440 0.746634 0.102263 O\n0.123670 0.379324 0.057024 O\n0.876330 0.620676 0.557024 O\n0.384626 0.584311 0.809627 O\n0.615374 0.415689 0.309628 O\n0.604032 0.889626 0.565099 O\n0.603561 0.253366 0.602263 O\n0.075614 0.361386 0.429762 O\n",
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"structure_string": "H28 N4 O24\n1.0\n8.886337 0.000000 0.182031\n0.000000 16.503871 0.000000\n0.039583 0.000000 3.246052\nH N O\n28 4 24\ndirect\n0.633084 0.708065 0.122458 H\n0.512118 0.347983 0.151986 H\n0.805932 0.626336 0.008648 H\n0.976872 0.645410 0.205922 H\n0.023128 0.145410 0.294077 H\n0.194068 0.126336 0.491351 H\n0.487882 0.847983 0.348013 H\n0.429775 0.942477 0.192249 H\n0.423706 0.534337 0.417877 H\n0.112235 0.523680 0.555318 H\n-0.041542 0.553971 -0.063094 H\n0.887765 0.023680 0.944681 H\n0.041542 0.053971 0.563094 H\n0.576295 0.034337 0.082122 H\n0.570225 0.442477 0.307750 H\n0.421428 0.065238 0.249936 H\n0.105224 0.877665 -0.146289 H\n0.301546 0.873310 0.428573 H\n-0.105224 0.377665 0.646289 H\n0.698454 0.373310 0.071426 H\n0.578572 0.565238 0.250063 H\n0.566926 0.654745 0.761334 H\n0.087886 0.457688 -0.097917 H\n0.912115 0.957688 0.597916 H\n0.366916 0.208065 0.377541 H\n0.122268 0.800492 0.564083 H\n0.877732 0.300492 0.935915 H\n0.433074 0.154745 0.738665 H\n0.244649 0.334518 0.192826 N\n0.242499 0.660060 0.443723 N\n0.755351 0.834518 0.307173 N\n0.757501 0.160060 0.056277 N\n0.637033 0.653105 -0.012303 O\n0.399607 0.880994 0.249536 O\n0.532844 0.523109 0.434206 O\n0.032488 0.495994 0.724431 O\n0.097438 0.102952 0.379107 O\n0.967512 -0.004006 0.775568 O\n0.467156 0.023109 0.065793 O\n0.362967 0.153105 0.512302 O\n0.143391 0.859329 0.583442 O\n0.856609 0.359329 0.916557 O\n0.246616 0.408798 0.095436 O\n0.367279 0.292802 0.113130 O\n0.751128 0.086103 0.178626 O\n0.753384 0.908798 0.404563 O\n0.133593 0.300274 0.358731 O\n0.354502 0.695591 0.577352 O\n0.645498 0.195591 0.922646 O\n0.866407 0.800274 0.141268 O\n0.115384 0.697121 0.422961 O\n0.884616 0.197121 0.077039 O\n0.632721 0.792802 0.386869 O\n0.902562 0.602952 0.120893 O\n0.248872 0.586103 0.321373 O\n0.600393 0.380995 0.250463 O\n",
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{
"id": "jvasp-108144",
"created_at": "2022-09-04T14:36:04.731498Z",
"updated_at": "2022-09-04T14:36:04.731519Z",
"structure_string": "Cr2 Co2 Si4\n1.0\n4.455273 0.000000 0.000000\n0.000000 4.577916 0.009693\n0.000000 0.002180 4.566004\nCr Co Si\n2 2 4\ndirect\n0.636847 0.876688 0.100718 Cr\n0.136847 0.123313 0.899281 Cr\n0.363355 0.636931 0.609627 Co\n0.863354 0.363070 0.390371 Co\n0.657213 0.359903 0.909021 Si\n0.157213 0.640098 0.090978 Si\n0.342585 0.161318 0.416310 Si\n0.842585 0.838683 0.583688 Si\n",
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{
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"structure_string": "Eu4 Ge2 Se8\n1.0\n6.857868 0.005824 -2.141365\n-0.006084 6.968685 0.001139\n-0.162874 -0.001790 7.723105\nEu Ge Se\n4 2 8\ndirect\n0.315692 0.727043 0.950065 Eu\n0.265419 0.714679 0.432733 Eu\n0.684286 0.227105 0.049937 Eu\n0.734564 0.214693 0.567262 Eu\n0.194369 0.180756 0.237381 Ge\n0.805627 0.680753 0.762587 Ge\n0.445702 0.436637 0.744338 Se\n-0.030547 0.392363 0.373042 Se\n0.554266 0.936678 0.255644 Se\n0.015494 0.325085 0.914520 Se\n0.462178 0.444704 0.260016 Se\n0.030577 0.892383 0.626980 Se\n-0.015484 0.825067 0.085489 Se\n0.537865 -0.055342 0.740011 Se\n",
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{
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"created_at": "2022-09-04T14:36:05.930399Z",
"updated_at": "2022-09-04T14:36:05.930433Z",
"structure_string": "Ba2 Te2 Mo4 O18\n1.0\n5.541778 0.000000 -0.075016\n0.000000 7.525526 0.000000\n0.018482 0.000000 8.882739\nBa Te Mo O\n2 2 4 18\ndirect\n0.272148 0.747431 0.066626 Ba\n0.727852 0.247431 0.933374 Ba\n0.628462 0.510091 0.420249 Te\n0.371537 0.010090 0.579751 Te\n0.223942 0.272919 0.229590 Mo\n0.776058 0.772919 0.770409 Mo\n0.784625 0.951598 0.325575 Mo\n0.215375 0.451598 0.674425 Mo\n0.980328 0.935554 0.832176 O\n0.019671 0.435554 0.167823 O\n0.489639 0.890061 0.805326 O\n0.510361 0.390061 0.194673 O\n0.444020 0.089835 0.369580 O\n0.286986 0.466440 0.867641 O\n0.541309 0.729000 0.329393 O\n0.705042 0.929816 0.557986 O\n0.294957 0.429816 0.442014 O\n0.220260 0.121643 0.079651 O\n0.779740 0.621643 0.920349 O\n0.963858 0.156956 0.356269 O\n0.036142 0.656957 0.643731 O\n0.019514 0.798700 0.333789 O\n0.980486 0.298700 0.666210 O\n0.713014 0.966441 0.132358 O\n0.458691 0.229000 0.670607 O\n0.555980 0.589835 0.630419 O\n",
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{
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"created_at": "2022-09-04T14:36:05.985542Z",
"updated_at": "2022-09-04T14:36:05.985556Z",
"structure_string": "Na2 Li2 Mn2 P2 C2 O14\n1.0\n0.000000 5.233555 -0.113416\n6.281826 0.000000 0.000000\n0.000000 -0.186901 -8.770643\nNa Li Mn P C O\n2 2 2 2 2 14\ndirect\n0.787718 0.529261 0.236142 Na\n0.212283 0.029260 0.763858 Na\n0.768496 0.066821 0.187565 Li\n0.231505 0.566821 0.812435 Li\n0.227160 0.226494 0.353746 Mn\n0.772841 0.726494 0.646254 Mn\n0.304012 0.728472 0.436207 P\n0.695989 0.228471 0.563793 P\n0.289401 0.270700 0.062819 C\n0.710601 0.770700 0.937181 C\n0.500408 0.764574 0.860998 O\n0.775265 0.423795 0.659822 O\n0.782550 0.034132 0.658882 O\n0.184198 0.727275 0.595997 O\n0.396814 0.223696 0.547669 O\n0.603187 0.723697 0.452331 O\n0.080547 0.236981 0.146584 O\n0.217451 0.534132 0.341118 O\n0.224736 0.923795 0.340178 O\n0.499593 0.264574 0.139002 O\n0.919454 0.736982 0.853417 O\n0.730048 0.807791 0.077911 O\n0.815803 0.227275 0.404003 O\n0.269954 0.307791 0.922089 O\n",
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{
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"structure_string": "K2 Na4 Al2 H12\n1.0\n6.681167 0.000000 0.293252\n0.000000 4.587171 0.000000\n0.252715 0.000000 11.064138\nK Na Al H\n2 4 2 12\ndirect\n0.611386 0.436478 0.209468 K\n0.388614 0.936478 0.790532 K\n0.878715 0.552624 0.773998 Na\n0.171935 0.620105 0.454272 Na\n0.121285 0.052624 0.226002 Na\n0.828065 0.120105 0.545728 Na\n0.097285 0.433288 0.993857 Al\n0.902715 0.933287 0.006143 Al\n0.951780 0.310291 0.375073 H\n0.640880 0.353164 0.681298 H\n0.048219 0.810291 0.624927 H\n0.783402 0.931302 0.144374 H\n0.413831 0.265691 0.533754 H\n0.216598 0.431302 0.855626 H\n0.720607 0.900274 0.911362 H\n0.586168 0.765691 0.466246 H\n0.359120 0.853164 0.318702 H\n0.377292 0.186782 0.479080 H\n0.622708 0.686782 0.520920 H\n0.279392 0.400274 0.088638 H\n",
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"structure_string": "Li4 H4 Se2 O10\n1.0\n0.000000 5.828242 -0.076199\n5.048354 0.000000 0.000000\n0.000000 -2.035963 -8.103081\nLi H Se O\n4 4 2 10\ndirect\n0.322897 0.962099 -0.003422 Li\n0.860234 0.458838 0.421623 Li\n0.139767 0.958838 0.578377 Li\n0.677103 0.462100 0.003423 Li\n0.331511 0.911484 0.351263 H\n0.513842 0.598972 0.511965 H\n0.486158 0.098972 0.488035 H\n0.668489 0.411485 0.648738 H\n0.878533 0.961672 0.202713 Se\n0.121467 0.461672 0.797287 Se\n0.400506 0.926547 0.471574 O\n0.134932 0.894556 0.155164 O\n0.599495 0.426548 0.528426 O\n0.652657 0.828754 0.066310 O\n0.168034 0.787949 0.789558 O\n0.110363 0.338067 0.609786 O\n0.889637 0.838067 0.390214 O\n0.831966 0.287949 0.210442 O\n0.347343 0.328755 0.933690 O\n0.865068 0.394556 0.844836 O\n",
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{
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"structure_string": "K2 Ce2 Ge2 Se8\n1.0\n6.570765 0.000000 -2.134624\n0.000000 7.066268 0.000000\n-0.033853 0.000000 8.929054\nK Ce Ge Se\n2 2 2 8\ndirect\n0.248512 0.718208 0.938551 K\n0.751489 0.218208 0.061450 K\n0.732195 0.213034 0.555228 Ce\n0.267806 0.713035 0.444772 Ce\n0.716829 0.746383 0.315710 Ge\n0.283172 0.246383 0.684290 Ge\n0.917849 0.750958 0.144522 Se\n0.082152 0.250957 0.855478 Se\n0.492755 0.968883 0.719784 Se\n0.927575 0.805867 0.581424 Se\n0.072426 0.305867 0.418576 Se\n0.463459 0.991959 0.265963 Se\n0.536542 0.491959 0.734037 Se\n0.507246 0.468883 0.280216 Se\n",
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"created_at": "2022-09-04T14:36:13.107296Z",
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"structure_string": "V6 O10 F2\n1.0\n0.000000 5.452414 0.075397\n4.596172 0.000000 0.000000\n0.000000 -0.650491 -7.399266\nV O F\n6 10 2\ndirect\n0.079784 0.468932 0.832230 V\n0.400583 0.519415 0.159198 V\n0.748100 0.512778 0.522311 V\n0.599416 0.019416 0.840802 V\n0.251899 0.012778 0.477689 V\n0.920216 0.968932 0.167770 V\n0.614874 0.803038 0.068843 O\n0.949496 0.795428 0.400832 O\n0.115283 0.702760 0.062868 O\n0.455077 0.693257 0.399250 O\n0.785021 0.704710 0.738075 O\n0.884717 0.202760 0.937132 O\n0.385125 0.303039 0.931157 O\n0.214978 0.204711 0.261925 O\n0.544923 0.193257 0.600751 O\n0.050503 0.295429 0.599168 O\n0.715572 0.299677 0.269711 F\n0.284427 0.799677 0.730289 F\n",
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{
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"created_at": "2022-09-04T14:36:13.373294Z",
"updated_at": "2022-09-04T14:36:13.373324Z",
"structure_string": "Co6 O2 F10\n1.0\n0.000000 5.620293 0.107368\n4.678364 0.000000 0.000000\n0.000000 -0.534012 -7.690676\nCo O F\n6 2 10\ndirect\n0.251746 0.510433 0.023470 Co\n0.561792 0.513803 0.321945 Co\n0.912629 0.480745 0.667766 Co\n0.438208 0.013803 0.678055 Co\n0.087371 0.980744 0.332234 Co\n0.748254 0.010433 0.976530 Co\n0.722450 0.211711 0.760800 O\n0.277550 0.711711 0.239200 O\n0.781809 0.796769 0.218086 F\n0.959888 0.703530 0.897625 F\n0.625128 0.709983 0.558363 F\n0.876441 0.296984 0.423540 F\n0.374872 0.209984 0.441637 F\n0.218191 0.296769 0.781914 F\n0.040111 0.203530 0.102376 F\n0.457236 0.776040 0.898747 F\n0.542764 0.276040 0.101253 F\n0.123559 0.796984 0.576460 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Co",
"O",
"F"
],
"chemical_system": "Co-F-O",
"density": 4.732768797238413,
"density_atomic": 0.08913155662646863,
"volume": 201.9486776769104,
"volume_molar": 6.7564631292568,
"formula_full": "Co6 O2 F10",
"formula_reduced": "Co3OF5",
"formula_anonymous": "AB3C5",
"energy_above_hull": 1.330906401388889,
"spacegroup": 4
}
]
}