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{
"id": "jvasp-101775",
"created_at": "2022-09-04T14:36:39.427433Z",
"updated_at": "2022-09-04T14:36:39.427466Z",
"structure_string": "Zn2 Ni3 O5\n1.0\n3.972043 -0.000289 3.335427\n1.715731 3.582373 3.335427\n0.001841 0.001159 6.703649\nZn Ni O\n2 3 5\ndirect\n0.598955 0.598955 0.200708 Zn\n0.401044 0.401044 0.799294 Zn\n0.000000 0.000000 0.000000 Ni\n0.798510 0.798510 0.599249 Ni\n0.201489 0.201489 0.400753 Ni\n0.093961 0.093961 0.207117 O\n0.500000 0.499999 0.000001 O\n0.294102 0.294102 0.604728 O\n0.906038 0.906038 0.792885 O\n0.705897 0.705897 0.395274 O\n",
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{
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"structure_string": "Tb4 Co6 Si10\n1.0\n7.607271 -0.012697 -2.121901\n-1.465371 4.985322 -5.947475\n-0.018970 0.012697 7.897638\nTb Co Si\n4 6 10\ndirect\n0.867943 0.133885 0.734059 Tb\n0.132057 0.866115 0.265942 Tb\n0.399826 0.633885 0.765942 Tb\n0.600174 0.366115 0.234059 Tb\n0.471094 0.862227 0.608867 Co\n0.746639 0.637772 0.108866 Co\n0.528906 0.137772 0.391134 Co\n0.000000 0.750000 0.750001 Co\n0.000000 0.250000 0.250000 Co\n0.253361 0.362228 0.891134 Co\n0.741867 0.899337 0.842531 Si\n0.500000 0.250000 0.750000 Si\n0.500000 0.750000 0.250000 Si\n0.227714 0.477714 0.250000 Si\n0.772286 0.022286 0.250000 Si\n0.772286 0.522286 0.750000 Si\n0.227714 0.977714 0.750001 Si\n0.056807 0.399337 0.657470 Si\n0.943193 0.600662 0.342531 Si\n0.258133 0.100663 0.157469 Si\n",
"nsites": 20,
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"elements": [
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],
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"spacegroup": 72
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{
"id": "jvasp-119021",
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"updated_at": "2022-09-04T14:38:51.184404Z",
"structure_string": "Dy4 Si10 Rh6\n1.0\n7.667109 0.000264 2.650977\n-1.398609 7.538465 2.650977\n0.005803 0.006979 5.720199\nDy Si Rh\n4 10 6\ndirect\n0.866369 0.598707 0.762793 Dy\n0.401292 0.133631 0.737209 Dy\n0.133631 0.401292 0.237209 Dy\n0.598707 0.866368 0.262793 Dy\n0.224255 0.775744 0.250001 Si\n0.775745 0.224255 0.750001 Si\n0.489233 0.510766 0.250001 Si\n0.510766 0.489233 0.750001 Si\n0.788476 0.211523 0.250001 Si\n0.265504 0.057845 0.337723 Si\n0.942155 0.734495 0.162279 Si\n0.734495 0.942154 0.662279 Si\n0.057845 0.265504 0.837723 Si\n0.211523 0.788476 0.750001 Si\n0.002118 0.997881 0.750001 Rh\n0.258035 0.538119 0.624517 Rh\n0.461880 0.741964 0.875485 Rh\n0.741964 0.461880 0.375485 Rh\n0.538120 0.258035 0.124517 Rh\n0.997882 0.002118 0.250001 Rh\n",
"nsites": 20,
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"elements": [
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"formula_full": "Dy4 Si10 Rh6",
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"formula_anonymous": "A2B3C5",
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"spacegroup": 15
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{
"id": "jvasp-48576",
"created_at": "2022-09-04T14:35:44.313533Z",
"updated_at": "2022-09-04T14:35:44.313568Z",
"structure_string": "Li5 Ti2 Co3 O10\n1.0\n5.066612 -0.041456 -0.008574\n0.791566 4.971296 -0.022060\n2.441285 2.015106 6.868774\nLi Ti Co O\n5 2 3 10\ndirect\n0.226877 0.501377 0.591883 Li\n0.423982 0.488657 0.201527 Li\n0.501318 0.005006 0.495578 Li\n0.782663 0.510977 0.403468 Li\n0.581468 0.509051 0.796036 Li\n0.112735 0.996432 0.296065 Ti\n0.882002 0.013451 0.700272 Ti\n0.309527 0.998789 0.887981 Co\n0.696006 0.002710 0.100802 Co\n0.000574 0.499997 0.999426 Co\n0.861371 0.778848 0.542291 O\n0.024035 0.760484 0.145866 O\n0.140262 0.226893 0.455421 O\n0.355712 0.241429 0.056763 O\n0.222330 0.744240 0.761746 O\n0.441008 0.769696 0.333543 O\n0.570250 0.247477 0.647845 O\n0.773290 0.243917 0.231832 O\n0.659536 0.760979 0.951517 O\n0.943253 0.240778 0.865262 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Li5 Ti2 Co3 O10",
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},
{
"id": "jvasp-47037",
"created_at": "2022-09-04T14:38:01.522805Z",
"updated_at": "2022-09-04T14:38:01.522823Z",
"structure_string": "Li5 Mn3 Co2 O10\n1.0\n5.046889 0.013629 -0.059781\n-0.810438 5.001416 0.030861\n-2.378097 -2.255345 6.851474\nLi Mn Co O\n5 3 2 10\ndirect\n0.093748 0.800212 0.583215 Li\n0.717455 0.617964 0.224888 Li\n0.499999 0.500000 0.500000 Li\n0.282543 0.382036 0.775112 Li\n0.906251 0.199788 0.416784 Li\n0.500000 0.000000 0.000000 Mn\n0.108721 0.311836 0.110560 Mn\n0.891278 0.688164 0.889439 Mn\n0.697814 0.099812 0.696697 Co\n0.302185 0.900188 0.303303 Co\n0.710702 0.328351 0.954542 O\n0.909161 0.930498 0.143785 O\n0.289297 0.671649 0.045457 O\n0.679700 0.870627 0.454179 O\n0.524299 0.768914 0.761513 O\n0.114683 0.559173 0.338273 O\n0.885316 0.440826 0.661726 O\n0.475700 0.231086 0.238487 O\n0.320299 0.129373 0.545821 O\n0.090838 0.069502 0.856215 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.11590993432877679,
"volume": 172.54776405334076,
"volume_molar": 5.1955346147624315,
"formula_full": "Li5 Mn3 Co2 O10",
"formula_reduced": "Li5Mn3(CoO5)2",
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{
"id": "jvasp-43212",
"created_at": "2022-09-04T14:36:22.232713Z",
"updated_at": "2022-09-04T14:36:22.232748Z",
"structure_string": "Li5 Cr2 Co3 O10\n1.0\n4.978813 -0.034191 -0.010065\n0.764329 4.920912 -0.012240\n2.455522 2.066087 6.840295\nLi Cr Co O\n5 2 3 10\ndirect\n0.218809 0.498229 0.588458 Li\n0.411571 0.487643 0.209106 Li\n0.500000 0.000001 0.499999 Li\n0.588429 0.512358 0.790893 Li\n0.781191 0.501772 0.411541 Li\n0.106028 0.992809 0.304197 Cr\n0.893972 0.007192 0.695802 Cr\n0.698150 0.999746 0.101964 Co\n0.301850 0.000255 0.898035 Co\n0.000000 0.500000 -0.000000 Co\n0.642328 0.776130 0.948013 O\n0.038122 0.770009 0.134154 O\n0.357672 0.223871 0.051986 O\n0.135506 0.231446 0.451714 O\n0.222414 0.759972 0.767702 O\n0.445582 0.769072 0.335287 O\n0.554418 0.230929 0.664712 O\n0.777586 0.240029 0.232297 O\n0.864494 0.768555 0.548285 O\n0.961877 0.229992 0.865845 O\n",
"nsites": 20,
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],
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"density": 4.69980782922274,
"density_atomic": 0.11904712013424304,
"volume": 168.0007040695069,
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"formula_full": "Li5 Cr2 Co3 O10",
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"formula_anonymous": "A2B3C5D10",
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{
"id": "jvasp-42150",
"created_at": "2022-09-04T14:36:21.916874Z",
"updated_at": "2022-09-04T14:36:21.916901Z",
"structure_string": "Li5 Ti2 Cu3 O10\n1.0\n5.063355 -0.020311 -0.003814\n-1.524534 5.323257 0.029322\n-1.745750 -2.262615 7.018643\nLi Ti Cu O\n5 2 3 10\ndirect\n0.214442 0.878867 0.381449 Li\n0.401843 0.318283 0.800311 Li\n0.500000 0.500000 0.500000 Li\n0.598156 0.681717 0.199689 Li\n0.785557 0.121133 0.618551 Li\n0.096207 0.698424 0.691451 Ti\n0.903793 0.301576 0.308549 Ti\n0.698830 0.887187 0.899720 Cu\n0.301169 0.112813 0.100280 Cu\n0.000000 0.500000 -0.000000 Cu\n0.648874 0.327722 0.066093 O\n0.061692 0.031835 0.838615 O\n0.351126 0.672278 0.933907 O\n0.129507 0.332142 0.548958 O\n0.220494 0.527716 0.245824 O\n0.460936 0.872789 0.660399 O\n0.539064 0.127211 0.339601 O\n0.779506 0.472284 0.754176 O\n0.870493 0.667858 0.451042 O\n0.938308 0.968165 0.161385 O\n",
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],
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"density": 4.221106098734254,
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"formula_full": "Li5 Ti2 Cu3 O10",
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{
"id": "jvasp-44628",
"created_at": "2022-09-04T14:37:28.697959Z",
"updated_at": "2022-09-04T14:37:28.697986Z",
"structure_string": "Li5 Nb2 Fe3 O10\n1.0\n5.224726 0.026389 0.013028\n0.897134 5.142089 0.015049\n2.471679 2.181556 7.093406\nLi Nb Fe O\n5 2 3 10\ndirect\n0.502674 0.772428 0.405564 Li\n0.525131 0.575418 0.788076 Li\n-0.000001 0.500000 0.500000 Li\n0.474869 0.424583 0.211925 Li\n0.497325 0.227573 0.594437 Li\n0.010002 0.888804 0.711710 Nb\n0.989997 0.111197 0.288291 Nb\n0.997265 0.300490 0.918803 Fe\n0.002734 0.699511 0.081198 Fe\n0.500000 0.000000 0.000000 Fe\n0.263997 0.354177 0.057376 O\n0.259422 0.965990 0.842359 O\n0.736003 0.645824 0.942625 O\n0.776778 0.860319 0.545201 O\n0.236811 0.765827 0.248906 O\n0.245914 0.565789 0.657403 O\n0.754086 0.434212 0.342598 O\n0.763189 0.234174 0.751095 O\n0.223221 0.139682 0.454800 O\n0.740578 0.034011 0.157642 O\n",
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],
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"density_atomic": 0.10521170055842306,
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"formula_full": "Li5 Nb2 Fe3 O10",
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{
"id": "jvasp-119424",
"created_at": "2022-09-04T14:38:33.152830Z",
"updated_at": "2022-09-04T14:38:33.152857Z",
"structure_string": "Li5 Ti2 Fe3 O10\n1.0\n4.823547 -0.009402 1.617873\n0.330038 4.704429 1.687098\n0.019949 0.073185 7.630693\nLi Ti Fe O\n5 2 3 10\ndirect\n0.502553 0.783685 0.409874 Li\n0.517458 0.585695 0.789040 Li\n0.998007 0.501480 0.501450 Li\n0.493433 0.219349 0.592938 Li\n0.478646 0.417179 0.213791 Li\n0.005916 0.876117 0.705011 Ti\n0.990096 0.127007 0.297674 Ti\n0.997327 0.696961 0.101094 Fe\n-0.001255 0.306039 0.901851 Fe\n0.497845 0.001354 0.001426 Fe\n0.228104 0.134613 0.451823 O\n0.224523 0.961676 0.858294 O\n0.767889 0.868424 0.551053 O\n0.757932 0.637150 0.956356 O\n0.227263 0.765537 0.242682 O\n0.241753 0.553222 0.661261 O\n0.754272 0.449804 0.341636 O\n0.768762 0.237373 0.760333 O\n0.238232 0.365921 0.046517 O\n0.771420 0.041332 0.144556 O\n",
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"formula_full": "Li5 Ti2 Fe3 O10",
"formula_reduced": "Li5Ti2Fe3O10",
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},
{
"id": "jvasp-44625",
"created_at": "2022-09-04T14:38:15.487266Z",
"updated_at": "2022-09-04T14:38:15.487281Z",
"structure_string": "Li5 V2 Fe3 O10\n1.0\n4.955512 -0.019132 0.061825\n-0.854495 4.989562 -0.014160\n-2.363742 -2.051499 6.827190\nLi V Fe O\n5 2 3 10\ndirect\n0.194393 0.493117 0.409213 Li\n0.375800 0.486599 0.784624 Li\n0.000000 -0.000000 0.500000 Li\n0.624200 0.513401 0.215375 Li\n0.805607 0.506883 0.590787 Li\n0.573946 0.995353 0.696558 V\n0.426055 0.004646 0.303441 V\n0.202478 0.999475 0.893558 Fe\n0.797523 0.000524 0.106441 Fe\n0.000000 0.500000 -0.000000 Fe\n0.404935 0.765705 0.044375 O\n0.811592 0.780805 0.857976 O\n0.595066 0.234294 0.955624 O\n0.414103 0.236062 0.549650 O\n0.008414 0.769380 0.244827 O\n0.208144 0.758227 0.656479 O\n0.791857 0.241772 0.343520 O\n0.991587 0.230619 0.755172 O\n0.585898 0.763938 0.450349 O\n0.188408 0.219194 0.142023 O\n",
"nsites": 20,
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],
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"density": 4.549781913259832,
"density_atomic": 0.11807120669323243,
"volume": 169.3893080297142,
"volume_molar": 5.100431280969686,
"formula_full": "Li5 V2 Fe3 O10",
"formula_reduced": "Li5V2Fe3O10",
"formula_anonymous": "A2B3C5D10",
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},
{
"id": "jvasp-48316",
"created_at": "2022-09-04T14:36:13.477613Z",
"updated_at": "2022-09-04T14:36:13.477628Z",
"structure_string": "Li5 Mn3 Fe2 O10\n1.0\n4.912966 0.002430 -0.035763\n-0.804006 4.805929 0.025770\n-2.366585 -2.094056 6.920393\nLi Mn Fe O\n5 3 2 10\ndirect\n0.089251 0.784177 0.585505 Li\n0.710419 0.610804 0.221491 Li\n0.499999 0.500000 0.500000 Li\n0.289580 0.389195 0.778509 Li\n0.910748 0.215822 0.414495 Li\n0.500001 0.000000 0.000000 Mn\n0.114023 0.301977 0.109036 Mn\n0.885976 0.698022 0.890964 Mn\n0.696139 0.099994 0.694241 Fe\n0.303860 0.900005 0.305759 Fe\n0.713126 0.336259 0.947859 O\n0.904890 0.950496 0.140014 O\n0.286873 0.663740 0.052141 O\n0.681013 0.868991 0.454445 O\n0.510004 0.762097 0.758189 O\n0.106176 0.550952 0.335296 O\n0.893823 0.449047 0.664704 O\n0.489995 0.237902 0.241811 O\n0.318986 0.131008 0.545555 O\n0.095109 0.049503 0.859986 O\n",
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"elements": [
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],
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"density": 4.794094872252155,
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"volume": 163.21145801695747,
"volume_molar": 4.914411869114741,
"formula_full": "Li5 Mn3 Fe2 O10",
"formula_reduced": "Li5Mn3(FeO5)2",
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},
{
"id": "jvasp-26758",
"created_at": "2022-09-04T14:37:26.950827Z",
"updated_at": "2022-09-04T14:37:26.950862Z",
"structure_string": "Tb5 Se2 Cl3 O10\n1.0\n5.485318 -0.000000 0.000000\n-2.742658 6.080902 -0.032311\n0.000000 0.032447 9.784056\nTb Se Cl O\n5 2 3 10\ndirect\n0.210934 0.421868 0.105083 Tb\n0.900796 0.801590 0.236521 Tb\n0.099204 0.198410 0.763479 Tb\n0.500000 0.000000 -0.000000 Tb\n0.789066 0.578132 0.894918 Tb\n0.410097 0.820195 0.678196 Se\n0.589903 0.179805 0.321805 Se\n0.335386 0.670772 0.352929 Cl\n0.000000 0.000000 0.500000 Cl\n0.664614 0.329228 0.647071 Cl\n0.273989 0.547978 0.704299 O\n0.899424 0.289319 0.939464 O\n0.318631 0.114006 0.205347 O\n0.795375 0.114006 0.205347 O\n0.610106 0.710682 0.060536 O\n0.204625 0.885994 0.794653 O\n0.100577 0.710682 0.060536 O\n0.681369 0.885994 0.794653 O\n0.726011 0.452022 0.295702 O\n0.389894 0.289319 0.939464 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.2018418678769525,
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"volume": 326.3596035280483,
"volume_molar": 9.826917354118496,
"formula_full": "Tb5 Se2 Cl3 O10",
"formula_reduced": "Tb5Se2Cl3O10",
"formula_anonymous": "A2B3C5D10",
"energy_above_hull": 2.0321067967916666,
"spacegroup": 12
}
]
}