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{
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{
"id": "jvasp-95309",
"created_at": "2022-09-04T14:36:18.487505Z",
"updated_at": "2022-09-04T14:36:18.487540Z",
"structure_string": "Li2 Ca2 Ta3 O10\n1.0\n3.937092 0.000000 -0.570279\n-0.082603 3.936225 -0.570279\n-0.067081 -0.068503 13.412470\nLi Ca Ta O\n2 2 3 10\ndirect\n0.750000 0.250000 0.500000 Li\n0.250001 0.749999 0.500000 Li\n0.584853 0.584852 0.169704 Ca\n0.415148 0.415148 0.830295 Ca\n0.844167 0.844166 0.688332 Ta\n0.000000 0.000000 0.000000 Ta\n0.155833 0.155833 0.311668 Ta\n0.500000 -0.000000 -0.000000 O\n0.000000 0.499999 -0.000000 O\n0.075465 0.075465 0.150931 O\n0.645339 0.145339 0.290680 O\n0.145340 0.645339 0.290680 O\n0.228142 0.228142 0.456283 O\n0.771859 0.771858 0.543717 O\n0.854661 0.354661 0.709320 O\n0.354661 0.854660 0.709320 O\n0.924536 0.924535 0.849069 O\n",
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"elements": [
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"volume": 207.54918998646664,
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"formula_full": "Li2 Ca2 Ta3 O10",
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{
"id": "jvasp-9763",
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"updated_at": "2022-09-04T14:38:09.343226Z",
"structure_string": "Na2 Nd2 Ti3 O10\n1.0\n3.807181 -0.000000 -0.509190\n-0.068101 3.806572 -0.509190\n0.011023 0.011222 14.570047\nNa Nd Ti O\n2 2 3 10\ndirect\n0.288434 0.288434 0.576869 Na\n0.711565 0.711565 0.423131 Na\n0.424946 0.424946 0.849893 Nd\n0.575053 0.575053 0.150107 Nd\n0.000000 0.000000 0.000000 Ti\n0.147108 0.147108 0.294217 Ti\n0.852891 0.852891 0.705783 Ti\n0.500000 0.000000 -0.000000 O\n0.868017 0.368017 0.736034 O\n0.000000 0.500000 -0.000000 O\n0.208636 0.208636 0.417272 O\n0.791364 0.791363 0.582728 O\n0.631982 0.131982 0.263966 O\n0.131983 0.631982 0.263966 O\n0.368017 0.868016 0.736034 O\n0.067487 0.067487 0.134976 O\n0.932512 0.932511 0.865024 O\n",
"nsites": 17,
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"elements": [
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"density_atomic": 0.08049351931077789,
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"formula_full": "Na2 Nd2 Ti3 O10",
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{
"id": "jvasp-98449",
"created_at": "2022-09-04T14:38:12.983898Z",
"updated_at": "2022-09-04T14:38:12.983920Z",
"structure_string": "K4 Al4 Si6 O20\n1.0\n0.000000 0.000000 6.504003\n-8.392941 0.000000 3.252002\n0.000000 -9.087943 3.252002\nK Al Si O\n4 4 6 20\ndirect\n0.744058 0.393216 0.867335 K\n0.004610 0.606784 0.132665 K\n0.887275 0.106784 0.367335 K\n0.361394 0.893216 0.632665 K\n0.298306 0.432743 0.697638 Al\n0.428687 0.567257 0.302362 Al\n0.481049 0.067257 0.197638 Al\n0.745944 0.932743 0.802362 Al\n0.987190 0.715819 0.553590 Si\n0.256600 0.284181 0.446410 Si\n0.453010 0.784181 0.053590 Si\n0.995887 0.000000 0.000000 Si\n0.745887 0.500000 0.500000 Si\n0.290781 0.215819 0.946410 Si\n0.273168 0.202111 0.119369 O\n0.169332 0.864785 0.079630 O\n0.113747 0.135215 0.920370 O\n0.146198 0.628504 0.658311 O\n0.433013 0.371496 0.341689 O\n0.524702 0.871496 0.158311 O\n0.554510 0.128504 0.841688 O\n0.594647 0.797889 0.880631 O\n0.142536 0.702111 0.380631 O\n0.756445 0.087604 0.127704 O\n0.849644 0.901682 0.608679 O\n0.360007 0.098317 0.391320 O\n0.501327 0.598317 0.108679 O\n0.208324 0.401682 0.891320 O\n0.971753 0.912396 0.872296 O\n-0.001038 0.364785 0.420370 O\n0.634149 0.587604 0.372296 O\n0.594049 0.412396 0.627704 O\n0.225279 0.297889 0.619368 O\n0.784116 0.635215 0.579630 O\n",
"nsites": 34,
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"elements": [
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],
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"density_atomic": 0.06853594723251273,
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"volume_molar": 8.786835234901606,
"formula_full": "K4 Al4 Si6 O20",
"formula_reduced": "K2Al2Si3O10",
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{
"id": "jvasp-12293",
"created_at": "2022-09-04T14:38:14.626463Z",
"updated_at": "2022-09-04T14:38:14.626481Z",
"structure_string": "Na2 Ca2 Ta3 O10\n1.0\n3.941722 0.000000 -0.529862\n-0.071227 3.941078 -0.529862\n-0.049402 -0.050302 14.558953\nNa Ca Ta O\n2 2 3 10\ndirect\n0.711667 0.711668 0.423335 Na\n0.288333 0.288333 0.576665 Na\n0.576527 0.576528 0.153055 Ca\n0.423472 0.423473 0.846945 Ca\n0.855847 0.855849 0.711698 Ta\n0.000000 0.000000 0.000000 Ta\n0.144152 0.144152 0.288302 Ta\n0.069076 0.069076 0.138152 O\n0.790621 0.790623 0.581244 O\n0.930923 0.930925 0.861848 O\n0.633716 0.133716 0.267432 O\n0.133716 0.633716 0.267432 O\n0.366283 0.866285 0.732568 O\n0.866284 0.366285 0.732568 O\n0.209378 0.209378 0.418756 O\n0.500000 0.000000 0.000000 O\n-0.000000 0.500000 0.000000 O\n",
"nsites": 17,
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"elements": [
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"density": 6.092030620873816,
"density_atomic": 0.07523525933880847,
"volume": 225.95788396825424,
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"formula_full": "Na2 Ca2 Ta3 O10",
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{
"id": "jvasp-11374",
"created_at": "2022-09-04T14:37:07.519875Z",
"updated_at": "2022-09-04T14:37:07.519902Z",
"structure_string": "Na2 Sm2 Ti3 O10\n1.0\n3.791221 -0.000000 -0.506109\n-0.067563 3.790618 -0.506109\n0.010201 0.010384 14.529317\nNa Sm Ti O\n2 2 3 10\ndirect\n0.288169 0.288168 0.576338 Na\n0.711831 0.711831 0.423662 Na\n0.424886 0.424885 0.849772 Sm\n0.575115 0.575114 0.150228 Sm\n0.000000 0.000000 0.000000 Ti\n0.146236 0.146236 0.292473 Ti\n0.853765 0.853764 0.707527 Ti\n0.500000 0.000000 -0.000000 O\n0.869244 0.369244 0.738489 O\n0.000000 0.500000 -0.000000 O\n0.208104 0.208104 0.416208 O\n0.791896 0.791896 0.583792 O\n0.630756 0.130756 0.261511 O\n0.130756 0.630756 0.261511 O\n0.369245 0.869243 0.738489 O\n0.067490 0.067490 0.134980 O\n0.932510 0.932509 0.865020 O\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "Na-O-Sm-Ti",
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"density_atomic": 0.08140137164391421,
"volume": 208.84168972441347,
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"formula_full": "Na2 Sm2 Ti3 O10",
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"formula_anonymous": "A2B2C3D10",
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},
{
"id": "jvasp-10939",
"created_at": "2022-09-04T14:37:07.261614Z",
"updated_at": "2022-09-04T14:37:07.261642Z",
"structure_string": "Ca3 Mn2 Ga2 O10\n1.0\n5.342267 -0.027068 0.010486\n-0.075295 5.621336 0.007361\n-2.513770 -2.605527 6.944345\nCa Mn Ga O\n3 2 2 10\ndirect\n0.399431 0.875620 0.811208 Ca\n0.102038 0.566393 0.218457 Ca\n0.886335 0.428981 0.770354 Ca\n0.989277 -0.001589 0.012811 Mn\n0.493365 0.486180 0.009990 Mn\n0.296205 0.169408 0.494465 Ga\n0.780585 0.838693 0.489823 Ga\n0.198877 0.229948 0.957531 O\n0.228141 0.762853 0.024689 O\n0.083337 0.195537 0.267397 O\n0.810292 0.805188 0.725938 O\n0.142619 0.869590 0.504948 O\n0.320997 0.433710 0.720822 O\n0.713234 0.244940 0.957772 O\n0.637822 0.133237 0.491998 O\n0.583841 0.562901 0.272141 O\n0.748763 0.742636 0.031539 O\n",
"nsites": 17,
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"elements": [
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],
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"formula_full": "Ca3 Mn2 Ga2 O10",
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},
{
"id": "jvasp-57503",
"created_at": "2022-09-04T14:37:10.339498Z",
"updated_at": "2022-09-04T14:37:10.339518Z",
"structure_string": "Co3 C2 Se2 O10\n1.0\n5.608147 -0.065497 -0.053364\n-1.885562 5.282485 0.040607\n-2.718128 -1.980386 6.903826\nCo C Se O\n3 2 2 10\ndirect\n0.988829 0.190034 0.178854 Co\n0.011172 0.809966 0.821148 Co\n0.500001 0.500000 0.000001 Co\n0.108937 0.457760 0.566628 C\n0.891064 0.542241 0.433374 C\n0.574932 0.157781 0.732698 Se\n0.425070 0.842219 0.267304 Se\n0.727912 0.501043 0.846058 O\n0.803472 0.447403 0.250951 O\n0.272089 0.498957 0.153943 O\n0.816718 0.057782 0.874595 O\n0.183284 0.942218 0.125407 O\n0.344919 0.118153 0.845973 O\n0.196530 0.552597 0.749051 O\n0.818820 0.695754 0.514738 O\n0.181181 0.304246 0.485263 O\n0.655083 0.881847 0.154028 O\n",
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"elements": [
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],
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"density": 4.239790458583822,
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"volume": 203.16563193841978,
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"formula_full": "Co3 C2 Se2 O10",
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{
"id": "jvasp-48251",
"created_at": "2022-09-04T14:36:03.080211Z",
"updated_at": "2022-09-04T14:36:03.080245Z",
"structure_string": "Li2 Ti2 V3 O10\n1.0\n4.987602 0.006061 0.009087\n0.985969 5.002195 0.020025\n1.765634 1.587034 7.338505\nLi Ti V O\n2 2 3 10\ndirect\n0.534251 0.772589 0.399918 Li\n0.465747 0.227408 0.600084 Li\n0.005914 0.873399 0.684834 Ti\n0.994085 0.126598 0.315167 Ti\n0.500000 -0.000000 0.000000 V\n0.959778 0.315055 0.896033 V\n0.040221 0.684942 0.103968 V\n0.226870 0.324438 0.060149 O\n0.725575 0.199755 0.778684 O\n0.818759 0.480255 0.313753 O\n0.181240 0.519743 0.686248 O\n0.768892 0.923981 0.514076 O\n0.773128 0.675559 0.939852 O\n0.231107 0.076016 0.485926 O\n0.215477 0.954089 0.866554 O\n0.274424 0.800243 0.221318 O\n0.784522 0.045908 0.133448 O\n",
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],
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"density_atomic": 0.09298770646032127,
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"formula_full": "Li2 Ti2 V3 O10",
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{
"id": "jvasp-9454",
"created_at": "2022-09-04T14:38:14.235775Z",
"updated_at": "2022-09-04T14:38:14.235803Z",
"structure_string": "Ba2 Ti3 Tl2 O10\n1.0\n3.971343 0.002938 -0.075525\n0.000412 3.978025 0.002816\n-0.393498 -0.250935 16.329087\nBa Ti Tl O\n2 3 2 10\ndirect\n0.820672 0.773015 0.258569 Ba\n0.283489 0.297584 0.738628 Ba\n0.827631 0.805725 0.859513 Ti\n0.303821 0.243992 0.134395 Ti\n0.746453 0.320806 0.995285 Ti\n0.171831 0.278857 0.435945 Tl\n0.771826 0.787983 0.585997 Tl\n0.305143 0.794024 0.139638 O\n0.339073 0.296204 0.248887 O\n0.804989 0.294476 0.114918 O\n0.298566 0.307253 0.007944 O\n0.761018 0.796552 0.726817 O\n0.276087 0.803831 0.846824 O\n0.510516 0.780140 0.471316 O\n0.783716 0.304950 0.868605 O\n0.052264 0.287503 0.584798 O\n0.792423 0.808384 0.974974 O\n",
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"formula_full": "Ba2 Ti3 Tl2 O10",
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},
{
"id": "jvasp-12331",
"created_at": "2022-09-04T14:38:15.527761Z",
"updated_at": "2022-09-04T14:38:15.527789Z",
"structure_string": "K4 Pb4 O6\n1.0\n6.888546 -0.000000 -2.435469\n-3.444272 5.965656 -2.435469\n0.000000 -0.000000 7.306406\nK Pb O\n4 4 6\ndirect\n0.446387 0.500000 0.000000 K\n0.053613 0.053613 0.053613 K\n0.000000 0.446387 0.500000 K\n0.500000 0.000000 0.446387 K\n0.500000 0.000000 0.978738 Pb\n0.000001 0.978739 0.500001 Pb\n0.521263 0.521262 0.521263 Pb\n0.978739 0.500000 0.000000 Pb\n0.750001 0.956319 0.206319 O\n0.250001 0.543682 0.293682 O\n0.956320 0.206319 0.750000 O\n0.206319 0.750001 0.956320 O\n0.293682 0.250000 0.543682 O\n0.543682 0.293681 0.250000 O\n",
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],
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"volume": 300.25453178722694,
"volume_molar": 12.915536101789822,
"formula_full": "K4 Pb4 O6",
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"formula_anonymous": "A2B2C3",
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},
{
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"created_at": "2022-09-04T14:38:14.710380Z",
"updated_at": "2022-09-04T14:38:14.710405Z",
"structure_string": "S6 N4 Cl4\n1.0\n0.000000 5.434283 0.170331\n8.647902 0.000000 0.000000\n0.000000 -1.482107 -6.345107\nS N Cl\n6 4 4\ndirect\n0.675394 0.172166 0.875317 S\n0.117530 0.776843 0.712411 S\n0.152591 0.522998 0.736028 S\n0.324605 0.672166 0.124684 S\n0.847409 0.022998 0.263972 S\n0.882469 0.276844 0.287590 S\n0.247419 0.514122 0.983103 N\n0.254563 0.804189 0.958352 N\n0.745436 0.304190 0.041649 N\n0.752580 0.014122 0.016898 N\n0.499158 0.989468 0.405467 Cl\n0.500841 0.489469 0.594534 Cl\n0.892580 0.647412 0.284300 Cl\n0.107419 0.147412 0.715701 Cl\n",
"nsites": 14,
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],
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"volume": 296.00608288003497,
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"formula_full": "S6 N4 Cl4",
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},
{
"id": "jvasp-46786",
"created_at": "2022-09-04T14:38:10.255246Z",
"updated_at": "2022-09-04T14:38:10.255265Z",
"structure_string": "Mn6 O4 F4\n1.0\n0.000000 5.746452 -0.023242\n5.928382 0.000000 0.000000\n0.000000 -2.838885 -5.376525\nMn O F\n6 4 4\ndirect\n0.500000 0.500000 -0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.716443 0.933598 0.345624 Mn\n0.783555 0.433598 0.654374 Mn\n0.216443 0.566401 0.345625 Mn\n0.283555 0.066401 0.654374 Mn\n0.578730 0.619359 0.338409 O\n0.921267 0.119359 0.661590 O\n0.078731 0.880641 0.338409 O\n0.421268 0.380641 0.661590 O\n0.905822 0.346468 0.115145 F\n0.405823 0.153532 0.115145 F\n0.594175 0.846468 0.884854 F\n0.094176 0.653531 0.884854 F\n",
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],
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"volume": 183.55411413914425,
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"formula_full": "Mn6 O4 F4",
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"spacegroup": 14
}
]
}