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{
"id": "jvasp-112296",
"created_at": "2022-09-04T14:38:26.681060Z",
"updated_at": "2022-09-04T14:38:26.681079Z",
"structure_string": "Ti2 Nb6 Se12\n1.0\n6.071658 0.000000 0.000000\n-3.035829 5.258211 0.000000\n0.000000 0.000000 13.036406\nTi Nb Se\n2 6 12\ndirect\n0.333333 0.666667 0.250000 Ti\n0.666667 0.333333 0.750000 Ti\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Nb\n0.333333 0.666667 0.000242 Nb\n0.666667 0.333333 -0.000242 Nb\n0.666667 0.333333 0.500242 Nb\n0.333333 0.666667 0.499758 Nb\n0.671341 0.666605 0.129836 Se\n0.004736 0.333394 0.870165 Se\n0.328659 0.995264 0.870165 Se\n0.666605 0.671341 0.870165 Se\n0.666605 0.995264 0.629836 Se\n0.671341 0.004736 0.370164 Se\n0.328659 0.333394 0.629836 Se\n0.995264 0.666605 0.370164 Se\n0.995264 0.328659 0.129836 Se\n0.333395 0.328659 0.370164 Se\n0.004736 0.671341 0.629836 Se\n0.333395 0.004736 0.129836 Se\n",
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{
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"created_at": "2022-09-04T14:38:26.553743Z",
"updated_at": "2022-09-04T14:38:26.553772Z",
"structure_string": "Li2 V6 O12\n1.0\n4.431024 -0.001521 -2.210065\n-1.196091 8.142393 -2.404578\n-0.078546 0.076699 5.390914\nLi V O\n2 6 12\ndirect\n0.429014 0.142976 0.858009 Li\n0.929014 0.642975 0.858008 Li\n0.697814 0.899244 0.395534 V\n0.997947 -0.000678 -0.004220 V\n0.249264 0.749786 0.498473 V\n0.197815 0.399244 0.395536 V\n0.497949 0.499322 -0.004218 V\n0.749263 0.249786 0.498472 V\n0.550688 0.934798 0.701446 O\n0.050690 0.434798 0.701448 O\n0.024063 0.807932 0.701507 O\n0.524062 0.307932 0.701507 O\n0.433835 0.698771 0.216473 O\n0.951433 0.867544 0.216453 O\n0.939502 0.541987 0.216416 O\n0.439501 0.041987 0.216416 O\n0.977631 0.108041 0.701497 O\n0.451433 0.367544 0.216454 O\n0.933833 0.198772 0.216472 O\n0.477633 0.608041 0.701498 O\n",
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"formula_full": "Li2 V6 O12",
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"spacegroup": 146
},
{
"id": "jvasp-117407",
"created_at": "2022-09-04T14:38:26.496975Z",
"updated_at": "2022-09-04T14:38:26.496999Z",
"structure_string": "Tb4 Mn4 O12\n1.0\n5.287070 -0.000000 0.000000\n0.000000 5.647264 0.000000\n-0.000000 -0.000000 7.587292\nTb Mn O\n4 4 12\ndirect\n0.518449 0.572173 0.250000 Tb\n0.981551 0.072173 0.250000 Tb\n0.481551 0.427827 0.750000 Tb\n0.018449 0.927826 0.750000 Tb\n-0.000000 0.500000 -0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n-0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.303098 0.693500 0.553326 O\n0.196902 0.193500 0.946673 O\n0.303098 0.693500 0.946673 O\n0.196902 0.193500 0.553326 O\n0.696902 0.306499 0.446674 O\n0.104784 0.467521 0.250000 O\n0.895216 0.532479 0.750000 O\n0.604784 0.032479 0.750000 O\n0.803098 0.806499 0.446674 O\n0.395216 0.967520 0.250000 O\n0.803098 0.806499 0.053326 O\n0.696902 0.306499 0.053326 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.08828563521350397,
"volume": 226.53741972443606,
"volume_molar": 6.821201144938771,
"formula_full": "Tb4 Mn4 O12",
"formula_reduced": "TbMnO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-112348",
"created_at": "2022-09-04T14:38:26.435606Z",
"updated_at": "2022-09-04T14:38:26.435629Z",
"structure_string": "Sr2 Nd1 Sm1 Mn4 O12\n1.0\n5.431010 0.003980 0.046999\n0.050797 5.430774 0.046999\n0.006683 0.006626 7.716175\nSr Nd Sm Mn O\n2 1 1 4 12\ndirect\n0.749736 0.749737 0.999739 Sr\n0.249791 0.249792 0.499846 Sr\n0.753474 0.753474 0.504655 Nd\n0.256769 0.256768 0.005670 Sm\n0.250586 0.750748 0.751274 Mn\n0.750382 0.250044 0.249610 Mn\n0.250044 0.750381 0.249610 Mn\n0.750748 0.250586 0.751274 Mn\n0.473859 0.473859 0.724456 O\n0.974559 0.974558 0.222965 O\n0.034387 0.464147 0.240001 O\n0.534230 0.965771 0.742726 O\n0.209040 0.776159 0.499674 O\n0.965771 0.534230 0.742726 O\n0.776159 0.209040 0.499674 O\n0.276501 0.703459 0.999588 O\n0.039815 0.039816 0.790601 O\n0.464147 0.034387 0.240001 O\n0.703458 0.276501 0.999588 O\n0.536543 0.536543 0.286329 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.432492531686071,
"density_atomic": 0.08788100631170638,
"volume": 227.58046180151507,
"volume_molar": 6.852607875972634,
"formula_full": "Sr2 Nd1 Sm1 Mn4 O12",
"formula_reduced": "Sr2NdSmMn4O12",
"formula_anonymous": "ABC2D4E12",
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"spacegroup": 8
},
{
"id": "jvasp-43698",
"created_at": "2022-09-04T14:38:15.455624Z",
"updated_at": "2022-09-04T14:38:15.455642Z",
"structure_string": "Li2 Fe4 F14\n1.0\n0.000000 5.225701 -0.089085\n4.972688 0.000000 0.000000\n0.000000 -1.293310 -9.170845\nLi Fe F\n2 4 14\ndirect\n0.500000 0.089007 0.750000 Li\n0.500000 0.910994 0.250000 Li\n0.060852 0.748384 0.931780 Fe\n0.060852 0.251616 0.431780 Fe\n0.939148 0.748384 0.568220 Fe\n0.939148 0.251616 0.068220 Fe\n0.773157 0.429377 0.494310 F\n0.773157 0.570623 0.994310 F\n0.649310 0.106700 0.120315 F\n0.649310 0.893301 0.620315 F\n0.350689 0.106700 0.379685 F\n0.350689 0.893301 0.879685 F\n0.125662 0.923704 0.116069 F\n0.226842 0.570623 0.505690 F\n0.874338 0.076296 0.883931 F\n0.125662 0.076296 0.616070 F\n0.000000 0.419533 0.250000 F\n0.000000 0.580468 0.750000 F\n0.226842 0.429377 0.005690 F\n0.874338 0.923704 0.383930 F\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "F-Fe-Li",
"density": 3.4981303368591816,
"density_atomic": 0.08372247103482673,
"volume": 238.88449245221673,
"volume_molar": 7.1929801946420335,
"formula_full": "Li2 Fe4 F14",
"formula_reduced": "LiFe2F7",
"formula_anonymous": "AB2C7",
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"spacegroup": 13
},
{
"id": "jvasp-55672",
"created_at": "2022-09-04T14:38:12.345196Z",
"updated_at": "2022-09-04T14:38:12.345223Z",
"structure_string": "Nb4 Se4 Br12\n1.0\n0.000000 6.611256 0.092565\n6.942064 0.000000 0.000000\n0.000000 -1.846377 -12.505570\nNb Se Br\n4 4 12\ndirect\n0.071675 0.642351 0.149587 Nb\n0.928326 0.642351 0.350412 Nb\n0.928325 0.357648 0.850412 Nb\n0.071674 0.357648 0.649587 Nb\n0.166051 0.083500 0.800305 Se\n0.166051 0.916500 0.300305 Se\n0.833949 0.916500 0.199694 Se\n0.833949 0.083500 0.699694 Se\n0.158372 0.687796 0.543881 Br\n0.158372 0.312204 0.043881 Br\n0.257294 0.564803 0.807365 Br\n0.742706 0.564803 0.692634 Br\n0.742707 0.435196 0.192634 Br\n0.634493 0.799097 0.426688 Br\n0.365507 0.200903 0.573312 Br\n0.634493 0.200903 0.926688 Br\n0.841628 0.687796 0.956119 Br\n0.365507 0.799097 0.073312 Br\n0.257294 0.435196 0.307365 Br\n0.841628 0.312204 0.456119 Br\n",
"nsites": 20,
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"elements": [
"Nb",
"Se",
"Br"
],
"chemical_system": "Br-Nb-Se",
"density": 4.772921156650841,
"density_atomic": 0.0349182615613415,
"volume": 572.7662004268358,
"volume_molar": 17.246393407703888,
"formula_full": "Nb4 Se4 Br12",
"formula_reduced": "NbSeBr3",
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"spacegroup": 13
},
{
"id": "jvasp-52101",
"created_at": "2022-09-04T14:38:29.092978Z",
"updated_at": "2022-09-04T14:38:29.092989Z",
"structure_string": "Er8 Sn4 Au8\n1.0\n7.868595 0.000000 0.000000\n0.000000 7.868595 0.000000\n0.000000 0.000000 7.392906\nEr Sn Au\n8 4 8\ndirect\n0.341908 0.658092 0.000000 Er\n0.158092 0.158092 0.500000 Er\n0.841909 0.841909 0.500000 Er\n0.658092 0.341908 0.000000 Er\n0.180460 0.180460 0.000000 Er\n0.680461 0.319540 0.500000 Er\n0.319540 0.680461 0.500000 Er\n0.819540 0.819540 0.000000 Er\n0.500000 0.000000 0.250000 Sn\n0.500000 0.000000 0.750000 Sn\n0.000000 0.500000 0.250000 Sn\n0.000000 0.500000 0.750000 Sn\n0.628527 0.628527 0.726944 Au\n0.371474 0.371474 0.726944 Au\n0.871474 0.128526 0.226944 Au\n0.128526 0.871474 0.226944 Au\n0.628527 0.628527 0.273056 Au\n0.128526 0.871474 0.773057 Au\n0.871474 0.128526 0.773057 Au\n0.371474 0.371474 0.273056 Au\n",
"nsites": 20,
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],
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"density": 12.29321690553217,
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"volume": 457.7302023268631,
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"formula_full": "Er8 Sn4 Au8",
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"formula_anonymous": "AB2C2",
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"spacegroup": 136
},
{
"id": "jvasp-55791",
"created_at": "2022-09-04T14:38:15.418457Z",
"updated_at": "2022-09-04T14:38:15.418481Z",
"structure_string": "Ti4 Fe4 O12\n1.0\n5.154850 0.000000 0.000000\n0.000000 5.242775 0.000000\n0.000000 0.000000 7.493425\nTi Fe O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.991560 0.955743 0.750000 Fe\n0.491560 0.544255 0.250000 Fe\n0.508440 0.455744 0.750000 Fe\n0.008440 0.044256 0.250000 Fe\n0.169206 0.175971 0.936784 O\n0.669206 0.324029 0.063215 O\n0.330794 0.675970 0.563215 O\n0.381963 0.928462 0.250000 O\n0.618037 0.071537 0.750000 O\n0.169206 0.175971 0.563215 O\n0.330794 0.675970 0.936784 O\n0.830794 0.824028 0.063215 O\n0.881963 0.571536 0.750000 O\n0.830794 0.824028 0.436785 O\n0.118037 0.428463 0.250000 O\n0.669206 0.324029 0.436785 O\n",
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],
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"density_atomic": 0.098758020996882,
"volume": 202.51519621511497,
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"formula_full": "Ti4 Fe4 O12",
"formula_reduced": "TiFeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "jvasp-55441",
"created_at": "2022-09-04T14:38:32.906103Z",
"updated_at": "2022-09-04T14:38:32.906130Z",
"structure_string": "Na2 Mn2 Si4 O12\n1.0\n5.281831 -0.203971 1.148768\n1.378173 6.286364 0.582211\n-0.138286 0.117998 6.459385\nNa Mn Si O\n2 2 4 12\ndirect\n0.749999 0.297654 0.702346 Na\n0.249999 0.702346 0.297653 Na\n0.749999 0.906845 0.093155 Mn\n0.249999 0.093155 0.906845 Mn\n0.746463 0.794863 0.616797 Si\n0.246463 0.616797 0.794863 Si\n0.753536 0.383203 0.205137 Si\n0.253536 0.205137 0.383202 Si\n0.336594 0.040648 0.194882 O\n0.163405 0.805117 0.959352 O\n0.481347 0.348614 0.365015 O\n0.696443 0.622681 0.100161 O\n0.803555 0.899839 0.377319 O\n0.303555 0.377319 0.899839 O\n0.196443 0.100161 0.622681 O\n0.981347 0.365015 0.348614 O\n0.518651 0.651386 0.634985 O\n0.018651 0.634985 0.651386 O\n0.836594 0.194882 0.040648 O\n0.663405 0.959352 0.805117 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.09211111237299326,
"volume": 217.12906819551068,
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"formula_full": "Na2 Mn2 Si4 O12",
"formula_reduced": "NaMn(SiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-38251",
"created_at": "2022-09-04T14:38:16.552975Z",
"updated_at": "2022-09-04T14:38:16.553003Z",
"structure_string": "Rb4 Be4 H12\n1.0\n0.000000 6.835772 -0.005012\n5.631392 0.000000 0.000000\n0.000000 -2.434681 -9.286439\nRb Be H\n4 4 12\ndirect\n0.233330 0.249976 0.200752 Rb\n0.766670 0.749976 0.299248 Rb\n0.233330 0.250024 0.700752 Rb\n0.766670 0.750023 0.799248 Rb\n0.751853 0.250014 0.000945 Be\n0.248147 0.750014 0.499055 Be\n0.751853 0.249985 0.500945 Be\n0.248147 0.749985 0.999055 Be\n0.638878 0.250018 0.856461 H\n0.361122 0.750018 0.643539 H\n0.817181 0.033989 0.570039 H\n0.817155 0.466023 0.569989 H\n0.182844 0.533976 0.430011 H\n0.817181 0.466011 0.070039 H\n0.638878 0.249982 0.356461 H\n0.361122 0.749982 0.143539 H\n0.182818 0.533989 0.929961 H\n0.817155 0.033977 0.069989 H\n0.182818 0.966011 0.429961 H\n0.182845 0.966023 0.930011 H\n",
"nsites": 20,
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],
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"density": 1.8113176758398546,
"density_atomic": 0.05593633163532039,
"volume": 357.54936756294575,
"volume_molar": 10.766063100565187,
"formula_full": "Rb4 Be4 H12",
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"formula_anonymous": "ABC3",
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"spacegroup": 11
},
{
"id": "jvasp-34954",
"created_at": "2022-09-04T14:38:29.114122Z",
"updated_at": "2022-09-04T14:38:29.114147Z",
"structure_string": "Na6 Ho2 Cl12\n1.0\n0.000000 6.740552 -0.017965\n7.251460 0.000000 0.000000\n0.000000 -6.575418 -10.055521\nNa Ho Cl\n6 2 12\ndirect\n0.499999 0.500000 0.500000 Na\n0.500000 0.000000 -0.000000 Na\n0.289862 0.913207 0.257088 Na\n0.710137 0.413207 0.242911 Na\n0.710137 0.086793 0.742911 Na\n0.289862 0.586793 0.757088 Na\n0.000000 0.500000 0.000000 Ho\n-0.000000 0.000000 0.500000 Ho\n0.386731 0.820574 0.568551 Cl\n0.613268 0.320574 0.931448 Cl\n0.753666 0.692559 0.421258 Cl\n0.246333 0.192559 0.078741 Cl\n0.246333 0.307441 0.578741 Cl\n0.905225 0.061899 0.258929 Cl\n0.094774 0.938101 0.741071 Cl\n0.905225 0.438101 0.758929 Cl\n0.386731 0.679426 0.068551 Cl\n0.094774 0.561899 0.241071 Cl\n0.753665 0.807441 0.921258 Cl\n0.613268 0.179426 0.431449 Cl\n",
"nsites": 20,
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],
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"volume": 492.35883031549963,
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"formula_full": "Na6 Ho2 Cl12",
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"spacegroup": 14
},
{
"id": "jvasp-20972",
"created_at": "2022-09-04T14:38:20.098826Z",
"updated_at": "2022-09-04T14:38:20.098847Z",
"structure_string": "Na6 Sc2 F12\n1.0\n0.000000 5.580506 -0.011609\n5.838205 0.000000 0.000000\n0.000000 -5.450045 -8.096378\nNa Sc F\n6 2 12\ndirect\n0.723275 0.559848 0.741917 Na\n0.276725 0.059849 0.758084 Na\n0.276725 0.440151 0.258084 Na\n0.723275 0.940151 0.241917 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n-0.000000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.896531 0.566357 0.268009 F\n0.103469 0.066358 0.231991 F\n0.353915 0.179099 0.056194 F\n0.646085 0.679098 0.443806 F\n0.646085 0.820900 0.943806 F\n0.249000 0.712485 0.078600 F\n0.751000 0.287514 0.921401 F\n0.249000 0.787513 0.578600 F\n0.896531 0.933642 0.768010 F\n0.751001 0.212486 0.421400 F\n0.353915 0.320901 0.556195 F\n0.103469 0.433642 0.731991 F\n",
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],
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"density": 2.8655091077509054,
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"volume": 264.1504935310248,
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"formula_full": "Na6 Sc2 F12",
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"formula_anonymous": "AB3C6",
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"spacegroup": 14
}
]
}