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{
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{
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"structure_string": "Ba1 Sr1 Sm1 Nb1 O6\n1.0\n0.000000 -4.303971 -4.303971\n4.303971 0.000000 -4.303971\n4.303971 -4.303971 -0.000000\nBa Sr Sm Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 -0.000000 0.000000 Nb\n0.765724 0.234276 0.234276 O\n0.234276 0.765724 0.765724 O\n0.765724 0.234276 0.765724 O\n0.234276 0.765724 0.234276 O\n0.765724 0.765724 0.234276 O\n0.234276 0.234276 0.765724 O\n",
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"formula_full": "Ba1 Sr1 Sm1 Nb1 O6",
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{
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"created_at": "2022-09-04T14:41:50.421381Z",
"structure_string": "Hg4 H8 Se4 O20\n1.0\n7.791729 0.000000 0.000000\n0.000000 8.079322 0.000000\n0.000000 4.498894 7.346361\nHg H Se O\n4 8 4 20\ndirect\n0.732181 0.207572 0.242828 Hg\n0.232181 0.792428 0.257172 Hg\n0.267819 0.792428 0.757172 Hg\n0.767819 0.207572 0.742828 Hg\n0.565340 0.416138 0.878252 H\n0.065340 0.583862 0.621748 H\n0.434660 0.583862 0.121748 H\n0.934660 0.416138 0.378252 H\n0.478218 0.207645 0.980434 H\n0.978218 0.792355 0.519566 H\n0.521782 0.792355 0.019566 H\n0.021782 0.207645 0.480434 H\n0.114108 0.264118 0.984244 Se\n0.614108 0.735882 0.515756 Se\n0.885892 0.735882 0.015756 Se\n0.385892 0.264118 0.484244 Se\n0.516003 0.117806 0.659242 O\n0.016003 0.882194 0.840758 O\n0.483997 0.882194 0.340758 O\n0.983997 0.117806 0.159242 O\n0.492389 0.350480 0.284277 O\n0.992389 0.649520 0.215723 O\n0.507611 0.649520 0.715723 O\n0.007611 0.350480 0.784277 O\n0.305002 0.449405 0.491944 O\n0.805002 0.550595 0.008056 O\n0.694998 0.550595 0.508056 O\n0.194998 0.449405 0.991944 O\n0.225953 0.114111 0.499157 O\n0.725953 0.885889 0.000843 O\n0.774047 0.885889 0.500843 O\n0.274047 0.114111 0.999157 O\n0.907712 0.274356 0.456690 O\n0.407712 0.725644 0.043310 O\n0.092288 0.725644 0.543310 O\n0.592288 0.274356 0.956690 O\n",
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"formula_full": "Hg4 H8 Se4 O20",
"formula_reduced": "HgH2SeO5",
"formula_anonymous": "ABC2D5",
"energy": -180.25578549,
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},
{
"id": "mp-559346",
"created_at": "2022-09-04T14:41:47.825271Z",
"structure_string": "K6 Nb6 Si4 O26\n1.0\n4.623291 -8.007775 0.000000\n4.623291 8.007775 0.000000\n0.000000 0.000000 7.966456\nK Nb Si O\n6 6 4 26\ndirect\n0.383831 0.967716 0.250000 K\n0.616169 0.583885 0.750000 K\n0.032284 0.416115 0.250000 K\n0.583885 0.616169 0.250000 K\n0.416115 0.032284 0.750000 K\n0.967716 0.383831 0.750000 K\n0.761800 0.000000 0.500000 Nb\n0.761800 0.000000 0.000000 Nb\n0.238200 0.238200 0.000000 Nb\n0.238200 0.238200 0.500000 Nb\n0.000000 0.761800 0.500000 Nb\n0.000000 0.761800 0.000000 Nb\n0.333333 0.666667 0.955315 Si\n0.666667 0.333333 0.044685 Si\n0.666667 0.333333 0.455315 Si\n0.333333 0.666667 0.544685 Si\n0.488354 0.307437 0.980284 O\n0.988798 0.743080 0.250000 O\n0.011202 0.754281 0.750000 O\n0.743080 0.988798 0.750000 O\n0.754281 0.011202 0.250000 O\n0.511646 0.819083 0.480284 O\n0.180917 0.692563 0.019716 O\n0.245719 0.256920 0.750000 O\n0.819083 0.511646 0.980284 O\n0.692563 0.180917 0.519716 O\n0.824761 0.824761 0.500000 O\n0.824761 0.824761 0.000000 O\n0.692563 0.180917 0.980284 O\n0.256920 0.245719 0.250000 O\n0.819083 0.511646 0.519716 O\n0.307437 0.488354 0.019716 O\n0.511646 0.819083 0.019716 O\n0.307437 0.488354 0.480284 O\n0.175239 0.000000 0.500000 O\n0.180917 0.692563 0.480284 O\n0.666667 0.333333 0.250000 O\n0.000000 0.175239 0.500000 O\n0.488354 0.307437 0.519716 O\n0.000000 0.175239 0.000000 O\n0.175239 0.000000 0.000000 O\n0.333333 0.666667 0.750000 O\n",
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],
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"volume": 589.8726350764163,
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"formula_full": "K6 Nb6 Si4 O26",
"formula_reduced": "K3Nb3Si2O13",
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"energy": -343.22382706,
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},
{
"id": "mp-1333889",
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"structure_string": "Rh16 C40 O38\n1.0\n9.260014 0.000000 0.000000\n-3.762260 9.873480 0.000000\n-0.750307 -4.958751 17.209443\nRh C O\n16 40 38\ndirect\n0.211361 0.259062 0.393730 Rh\n0.745246 0.527298 0.751992 Rh\n0.496214 0.638059 0.661300 Rh\n0.446611 0.711935 0.157183 Rh\n0.503786 0.361941 0.338700 Rh\n0.254754 0.472702 0.248008 Rh\n0.728502 0.821794 0.833744 Rh\n0.271498 0.178206 0.166256 Rh\n0.065210 0.207926 0.245652 Rh\n0.483531 0.440001 0.174098 Rh\n0.308454 0.090435 0.334115 Rh\n0.516469 0.559999 0.825902 Rh\n0.934790 0.792074 0.754348 Rh\n0.788639 0.740938 0.606270 Rh\n0.691546 0.909565 0.665885 Rh\n0.553389 0.288065 0.842817 Rh\n0.317887 0.296026 0.249509 C\n0.055032 0.410823 0.175142 C\n0.597612 0.737763 0.248421 C\n0.524512 0.688090 0.887598 C\n0.149322 0.842955 0.747254 C\n0.534952 0.165130 0.384613 C\n0.642895 0.521176 0.633077 C\n0.358464 0.030026 0.251431 C\n0.626848 0.591467 0.110384 C\n0.641536 0.969974 0.748569 C\n0.465048 0.834870 0.615386 C\n0.536014 0.902812 0.106167 C\n0.944968 0.589177 0.824858 C\n0.662069 0.447737 0.411034 C\n0.314111 0.207727 0.498241 C\n0.775483 0.921387 0.910631 C\n0.463986 0.097188 0.893833 C\n0.192948 0.633017 0.238375 C\n0.357105 0.478824 0.366923 C\n0.337043 0.564117 0.738257 C\n0.373152 0.408533 0.889616 C\n0.402388 0.262237 0.751579 C\n0.715001 0.317606 0.930490 C\n0.023950 0.075461 0.181640 C\n0.976050 0.924539 0.818360 C\n0.272742 0.899095 0.395280 C\n0.850678 0.157045 0.252746 C\n0.076989 0.063510 0.382689 C\n0.224517 0.078613 0.089369 C\n0.949460 0.688926 0.584686 C\n0.475488 0.311910 0.112402 C\n0.685889 0.792273 0.501759 C\n0.284999 0.682394 0.069510 C\n0.727258 0.100905 0.604720 C\n0.923011 0.936490 0.617311 C\n0.662957 0.435883 0.261743 C\n0.050540 0.311074 0.415314 C\n0.807052 0.366983 0.761625 C\n0.682113 0.703974 0.750491 C\n0.337931 0.552263 0.588966 C\n0.279850 0.869887 0.743061 O\n0.248723 0.781062 0.427980 O\n0.134659 0.715827 0.234974 O\n0.625874 0.823922 0.438892 O\n0.275530 0.330774 0.926126 O\n0.751277 0.218938 0.572020 O\n0.798463 0.456970 0.265709 O\n0.416663 0.948928 0.249271 O\n0.756549 0.508415 0.451280 O\n0.720150 0.130113 0.256939 O\n0.398264 0.567287 0.399662 O\n0.189998 0.671328 0.016708 O\n0.041181 0.658312 0.567479 O\n0.374126 0.176078 0.561108 O\n0.072512 0.016888 0.840354 O\n0.803755 0.984987 0.954987 O\n0.984078 0.958863 0.410621 O\n0.201537 0.543030 0.734291 O\n0.927488 0.983112 0.159646 O\n0.583337 0.051072 0.750729 O\n0.545947 0.303520 0.069847 O\n0.243451 0.491585 0.548720 O\n0.593302 0.020896 0.077693 O\n0.015922 0.041137 0.589379 O\n0.307824 0.237642 0.700336 O\n0.196245 0.015013 0.045013 O\n0.036788 0.548249 0.875204 O\n0.692176 0.762358 0.299664 O\n0.601736 0.432713 0.600338 O\n0.454053 0.696480 0.930153 O\n0.963212 0.451751 0.124796 O\n0.365847 0.883421 0.576495 O\n0.810002 0.328672 0.983292 O\n0.958819 0.341688 0.432521 O\n0.724470 0.669226 0.073874 O\n0.406698 0.979104 0.922307 O\n0.634153 0.116579 0.423505 O\n0.865341 0.284173 0.765026 O\n",
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{
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P\n0.863255 0.217766 0.875111 P\n0.580088 0.693630 0.685703 P\n0.419912 0.806370 0.185703 P\n0.419912 0.306370 0.314297 P\n0.580088 0.193630 0.814297 P\n0.885436 0.858658 0.612958 P\n0.114564 0.641342 0.112958 P\n0.114564 0.141342 0.387042 P\n0.885436 0.358658 0.887042 P\n0.592170 0.669490 0.603710 P\n0.407830 0.830510 0.103710 P\n0.407830 0.330510 0.396290 P\n0.592170 0.169490 0.896290 P\n0.253014 0.534254 0.673530 H\n0.746986 0.965746 0.173530 H\n0.746986 0.465746 0.326470 H\n0.253014 0.034254 0.826470 H\n0.200881 0.438790 0.644386 H\n0.799119 0.061210 0.144386 H\n0.799119 0.561210 0.355614 H\n0.200881 0.938790 0.855614 H\n0.255390 0.520535 0.605496 H\n0.744610 0.979465 0.105496 H\n0.744610 0.479465 0.394504 H\n0.255390 0.020535 0.894504 H\n0.063671 0.532068 0.543733 H\n0.936329 0.967932 0.043733 H\n0.936329 0.467932 0.456267 H\n0.063671 0.032068 0.956267 H\n0.018801 0.447219 0.584277 H\n0.981199 0.052781 0.084277 H\n0.981199 0.552781 0.415723 H\n0.018801 0.947219 0.915723 H\n0.957080 0.544746 0.578688 H\n0.042920 0.955254 0.078688 H\n0.042920 0.455254 0.421312 H\n0.957080 0.044746 0.921312 H\n0.959570 0.571704 0.693904 H\n0.040430 0.928296 0.193904 H\n0.040430 0.428296 0.306096 H\n0.959570 0.071704 0.806096 H\n0.021297 0.475731 0.703668 H\n0.978703 0.024269 0.203668 H\n0.978703 0.524269 0.296332 H\n0.021297 0.975731 0.796332 H\n0.067451 0.577335 0.728585 H\n0.932549 0.922665 0.228585 H\n0.932549 0.422665 0.271415 H\n0.067451 0.077335 0.771415 H\n0.339677 0.940665 0.568982 H\n0.660323 0.559335 0.068982 H\n0.660323 0.059335 0.431018 H\n0.339677 0.440665 0.931018 H\n0.319925 0.044588 0.595766 H\n0.680075 0.455412 0.095766 H\n0.680075 0.955412 0.404234 H\n0.319925 0.544588 0.904234 H\n0.340621 0.955159 0.636805 H\n0.659379 0.544841 0.136805 H\n0.659379 0.044841 0.363195 H\n0.340621 0.455159 0.863195 H\n0.480950 0.810557 0.509283 H\n0.519050 0.689443 0.009283 H\n0.519050 0.189443 0.490717 H\n0.480950 0.310557 0.990717 H\n0.429442 0.790151 0.449028 H\n0.570558 0.709849 0.949028 H\n0.570558 0.209849 0.550972 H\n0.429442 0.290151 0.050972 H\n0.374139 0.861128 0.492024 H\n0.625861 0.638872 0.992024 H\n0.625861 0.138872 0.507976 H\n0.374139 0.361128 0.007976 H\n0.139049 0.735932 0.743442 H\n0.860951 0.764068 0.243442 H\n0.860951 0.264068 0.256558 H\n0.139049 0.235932 0.756558 H\n0.179685 0.797961 0.796612 H\n0.820315 0.702039 0.296612 H\n0.820315 0.202039 0.203388 H\n0.179685 0.297961 0.703388 H\n0.168515 0.850605 0.736479 H\n0.831485 0.649395 0.236479 H\n0.831485 0.149395 0.263521 H\n0.168515 0.350605 0.763521 H\n0.372134 0.544382 0.521212 H\n0.627866 0.955618 0.021212 H\n0.627866 0.455618 0.478788 H\n0.372134 0.044382 0.978788 H\n0.402381 0.588501 0.460599 H\n0.597619 0.911499 0.960599 H\n0.597619 0.411499 0.539401 H\n0.402381 0.088501 0.039401 H\n0.480422 0.607567 0.511991 H\n0.519578 0.892433 0.011991 H\n0.519578 0.392433 0.488009 H\n0.480422 0.107567 0.988009 H\n0.419882 0.651130 0.772989 H\n0.580118 0.848870 0.272989 H\n0.580118 0.348870 0.227011 H\n0.419882 0.151130 0.727011 H\n0.333207 0.676951 0.818084 H\n0.666793 0.823049 0.318084 H\n0.666793 0.323049 0.181916 H\n0.333207 0.176951 0.681916 H\n0.302103 0.607234 0.765716 H\n0.697897 0.892766 0.265716 H\n0.697897 0.392766 0.234284 H\n0.302103 0.107234 0.734284 H\n0.154900 0.990915 0.693824 H\n0.845100 0.509085 0.193824 H\n0.845100 0.009085 0.306176 H\n0.154900 0.490915 0.806176 H\n0.137559 0.080098 0.651504 H\n0.862441 0.419902 0.151504 H\n0.862441 0.919902 0.348496 H\n0.137559 0.580098 0.848496 H\n0.047291 0.997796 0.659344 H\n0.952709 0.502204 0.159344 H\n0.952709 0.002204 0.340656 H\n0.047291 0.497796 0.840656 H\n0.185453 0.757565 0.493704 H\n0.814547 0.742435 0.993704 H\n0.814547 0.242435 0.506296 H\n0.185453 0.257565 0.006296 H\n0.225789 0.686382 0.446132 H\n0.774212 0.813618 0.946132 H\n0.774212 0.313618 0.553868 H\n0.225789 0.186382 0.053868 H\n0.181223 0.640966 0.503860 H\n0.818777 0.859034 0.003860 H\n0.818777 0.359034 0.496140 H\n0.181223 0.140966 0.996140 H\n0.044557 0.962887 0.541849 H\n0.955443 0.537113 0.041849 H\n0.955443 0.037113 0.458151 H\n0.044557 0.462887 0.958151 H\n0.129701 0.050923 0.536528 H\n0.870299 0.449077 0.036528 H\n0.870299 0.949077 0.463472 H\n0.129701 0.550923 0.963472 H\n0.152732 0.947736 0.508996 H\n0.847268 0.552264 0.008996 H\n0.847268 0.052264 0.491004 H\n0.152732 0.447736 0.991004 H\n0.374396 0.919030 0.735927 H\n0.625604 0.580970 0.235927 H\n0.625604 0.080970 0.264073 H\n0.374396 0.419030 0.764073 H\n0.387718 0.873811 0.798050 H\n0.612282 0.626189 0.298050 H\n0.612282 0.126189 0.201950 H\n0.387718 0.373811 0.701950 H\n0.467078 0.847696 0.749011 H\n0.532922 0.652304 0.249011 H\n0.532922 0.152304 0.250989 H\n0.467078 0.347696 0.750989 H\n0.212951 0.509960 0.640159 C\n0.787049 0.990040 0.140159 C\n0.787049 0.490040 0.359841 C\n0.212951 0.009960 0.859841 C\n0.027573 0.518786 0.580138 C\n0.972427 0.981214 0.080138 C\n0.972427 0.481214 0.419862 C\n0.027573 0.018786 0.919862 C\n0.030276 0.546406 0.696032 C\n0.969724 0.953594 0.196032 C\n0.969724 0.453594 0.303968 C\n0.030276 0.046406 0.803968 C\n0.306507 0.973743 0.601054 C\n0.693493 0.526257 0.101054 C\n0.693493 0.026257 0.398946 C\n0.306507 0.473743 0.898946 C\n0.413347 0.801009 0.489468 C\n0.586653 0.698991 0.989468 C\n0.586653 0.198991 0.510532 C\n0.413347 0.301009 0.010532 C\n0.188217 0.789776 0.755225 C\n0.811783 0.710224 0.255225 C\n0.811783 0.210224 0.244775 C\n0.188217 0.289776 0.744775 C\n0.405763 0.601490 0.501845 C\n0.594237 0.898510 0.001845 C\n0.594237 0.398510 0.498155 C\n0.405763 0.101490 0.998155 C\n0.345502 0.665230 0.777288 C\n0.654498 0.834770 0.277288 C\n0.654498 0.334770 0.222712 C\n0.345502 0.165230 0.722712 C\n0.123764 0.009324 0.657208 C\n0.876236 0.490676 0.157208 C\n0.876236 0.990676 0.342792 C\n0.123764 0.509324 0.842792 C\n0.222326 0.696834 0.487531 C\n0.777674 0.803166 0.987531 C\n0.777674 0.303166 0.512469 C\n0.222326 0.196834 0.012469 C\n0.120252 0.979625 0.541754 C\n0.879748 0.520375 0.041754 C\n0.879748 0.020375 0.458246 C\n0.120252 0.479625 0.958246 C\n0.393315 0.860113 0.756972 C\n0.606685 0.639887 0.256972 C\n0.606685 0.139887 0.243028 C\n0.393315 0.360113 0.743028 C\n0.161450 0.832679 0.613294 N\n0.838550 0.667321 0.113294 N\n0.838550 0.167321 0.386706 N\n0.161450 0.332679 0.886706 N\n0.128369 0.677960 0.626493 N\n0.871631 0.822040 0.126493 N\n0.871631 0.322040 0.373507 N\n0.128369 0.177960 0.873507 N\n0.315139 0.743304 0.673327 N\n0.684861 0.756696 0.173327 N\n0.684861 0.256696 0.326673 N\n0.315139 0.243304 0.826673 N\n0.326196 0.718250 0.582724 N\n0.673804 0.781750 0.082724 N\n0.673804 0.281750 0.417276 N\n0.326196 0.218250 0.917276 N\n0.715423 0.818877 0.510268 Cl\n0.284577 0.681123 0.010268 Cl\n0.284577 0.181123 0.489732 Cl\n0.715423 0.318877 0.989732 Cl\n0.649259 0.752612 0.838461 Cl\n0.350741 0.747388 0.338461 Cl\n0.350741 0.247388 0.161539 Cl\n0.649259 0.252612 0.661539 Cl\n0.799580 0.620268 0.763379 Cl\n0.200420 0.879732 0.263379 Cl\n0.200420 0.379732 0.236621 Cl\n0.799580 0.120268 0.736621 Cl\n0.745931 0.868369 0.730080 Cl\n0.254069 0.631631 0.230080 Cl\n0.254069 0.131631 0.269920 Cl\n0.745931 0.368369 0.769920 Cl\n0.897925 0.817760 0.837868 Cl\n0.102075 0.682240 0.337868 Cl\n0.102075 0.182240 0.162132 Cl\n0.897925 0.317760 0.662132 Cl\n0.777482 0.595561 0.504429 Cl\n0.222518 0.904439 0.004429 Cl\n0.222518 0.404439 0.495571 Cl\n0.777482 0.095561 0.995571 Cl\n0.718227 0.974270 0.854188 Cl\n0.281773 0.525730 0.354188 Cl\n0.281773 0.025730 0.145812 Cl\n0.718227 0.474270 0.645812 Cl\n0.617598 0.677681 0.410492 Cl\n0.382402 0.822319 0.910492 Cl\n0.382402 0.322319 0.589508 Cl\n0.617598 0.177681 0.089508 Cl\n0.862056 0.748410 0.407427 Cl\n0.137944 0.751590 0.907427 Cl\n0.137944 0.251590 0.592573 Cl\n0.862056 0.248410 0.092573 Cl\n0.568596 0.539219 0.807413 Cl\n0.431404 0.960781 0.307413 Cl\n0.431404 0.460781 0.192587 Cl\n0.568596 0.039219 0.692587 Cl\n0.759087 0.571028 0.898488 Cl\n0.240913 0.928972 0.398488 Cl\n0.240913 0.428972 0.101512 Cl\n0.759087 0.071028 0.601512 Cl\n",
"nsites": 324,
"nelements": 7,
"elements": [
"Ga",
"Si",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Ga-H-N-P-Si",
"density": 1.4972454468269762,
"density_atomic": 0.05680278550441748,
"volume": 5703.945627363695,
"volume_molar": 10.601840572645273,
"formula_full": "Ga12 Si20 P40 H144 C48 N16 Cl44",
"formula_reduced": "Ga3Si5P10H36C12N4Cl11",
"formula_anonymous": "A3B4C5D10E11F12G36",
"energy": -1662.5520139399998,
"energy_per_atom": -5.1313333763580244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1635.53601394,
"band_gap": 3.1262,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.314000Z",
"spacegroup": 14
},
{
"id": "mp-818255",
"created_at": "2022-09-04T14:41:59.114724Z",
"structure_string": "V4 Ni2 O14\n1.0\n-5.911786 0.000000 0.000000\n-1.624233 -6.544511 0.000000\n-1.052547 -0.916454 7.695548\nV Ni O\n4 2 14\ndirect\n0.609066 0.850706 0.233853 V\n0.390934 0.149294 0.766147 V\n0.800157 0.327112 0.907892 V\n0.199843 0.672888 0.092108 V\n0.584773 0.358097 0.349326 Ni\n0.415227 0.641903 0.650674 Ni\n0.875189 0.249867 0.434860 O\n0.124811 0.750133 0.565140 O\n0.742242 0.419369 0.103120 O\n0.257758 0.580631 0.896880 O\n0.546094 0.074200 0.315378 O\n0.453906 0.925800 0.684622 O\n0.730951 0.518729 0.745661 O\n0.269049 0.481271 0.254339 O\n0.384479 0.846712 0.098331 O\n0.615521 0.153288 0.901669 O\n0.100759 0.188647 0.873541 O\n0.899241 0.811353 0.126459 O\n0.585829 0.656756 0.401900 O\n0.414171 0.343244 0.598100 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"V",
"Ni",
"O"
],
"chemical_system": "Ni-O-V",
"density": 3.0403612906348374,
"density_atomic": 0.06717296796880104,
"volume": 297.7388167408226,
"volume_molar": 8.96512532064539,
"formula_full": "V4 Ni2 O14",
"formula_reduced": "V2NiO7",
"formula_anonymous": "AB2C7",
"energy": -151.33456784,
"energy_per_atom": -7.566728392,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.83456784,
"band_gap": 0.4539999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0001711,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.836000Z",
"spacegroup": 2
}
]
}