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{
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{
"id": "jvasp-117068",
"created_at": "2022-09-04T14:38:49.872900Z",
"updated_at": "2022-09-04T14:38:49.872928Z",
"structure_string": "La2 Mg2 Fe2 Cu2 O12\n1.0\n5.174842 0.125048 0.000034\n-0.207746 7.824519 -0.000279\n-0.000040 0.000192 5.355620\nLa Mg Fe Cu O\n2 2 2 2 12\ndirect\n0.989363 0.250566 0.040252 La\n0.489364 0.750569 0.459747 La\n0.533319 0.246471 0.559033 Mg\n0.033318 0.746472 0.940968 Mg\n0.501871 0.502500 0.992693 Fe\n0.001872 0.002500 0.507307 Fe\n0.496676 0.000193 0.004756 Cu\n0.996674 0.500194 0.495242 Cu\n0.769497 0.064292 0.761076 O\n0.269496 0.564293 0.738922 O\n0.427231 0.274566 0.949878 O\n0.927230 0.774566 0.550120 O\n0.697927 0.055878 0.306970 O\n0.139246 0.222649 0.485045 O\n0.680984 0.438406 0.293837 O\n0.180983 0.938406 0.206163 O\n0.263881 0.944476 0.737998 O\n0.639245 0.722649 0.014954 O\n0.197926 0.555878 0.193030 O\n0.763883 0.444475 0.761999 O\n",
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{
"id": "jvasp-103083",
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"updated_at": "2022-09-04T14:36:43.929179Z",
"structure_string": "K1 Ba1 Li1 Zn1 F6\n1.0\n4.962240 -0.000000 2.864950\n1.654080 4.678444 2.864950\n0.000000 0.000000 5.729901\nK Ba Li Zn F\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Li\n0.750000 0.749999 0.750000 Zn\n0.001620 0.498379 0.498380 F\n0.001620 0.001620 0.498380 F\n0.498380 0.001620 0.498380 F\n0.498380 0.498379 0.001620 F\n0.001620 0.498379 0.001620 F\n0.498380 0.001620 0.001620 F\n",
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"elements": [
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"density_atomic": 0.07517504227118958,
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"formula_full": "K1 Ba1 Li1 Zn1 F6",
"formula_reduced": "KBaLiZnF6",
"formula_anonymous": "ABCDE6",
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"spacegroup": 216
},
{
"id": "jvasp-107542",
"created_at": "2022-09-04T14:36:58.314311Z",
"updated_at": "2022-09-04T14:36:58.314326Z",
"structure_string": "Na1 La1 Mg1 Te1 O6\n1.0\n4.813287 -0.006006 2.806793\n1.593562 4.541842 2.806793\n0.002347 0.001661 5.596367\nNa La Mg Te O\n1 1 1 1 6\ndirect\n0.751422 0.751420 0.758790 Na\n0.250651 0.250650 0.239866 La\n0.999572 0.999569 0.999064 Mg\n0.501033 0.501032 0.498601 Te\n0.211803 0.698025 0.785895 O\n0.298498 0.788768 0.216299 O\n0.788770 0.298497 0.216298 O\n0.698027 0.211802 0.785895 O\n0.741007 0.741005 0.340957 O\n0.259226 0.259224 0.658331 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.561693115694874,
"density_atomic": 0.08173151170067855,
"volume": 122.35182969112975,
"volume_molar": 7.3681994064353065,
"formula_full": "Na1 La1 Mg1 Te1 O6",
"formula_reduced": "NaLaMgTeO6",
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"spacegroup": 8
},
{
"id": "jvasp-99453",
"created_at": "2022-09-04T14:36:35.510422Z",
"updated_at": "2022-09-04T14:36:35.510443Z",
"structure_string": "Ba1 Sr1 Bi1 Sb1 O6\n1.0\n5.249682 -0.007112 2.898626\n1.707395 4.964274 2.898626\n-0.009981 -0.007112 5.996757\nBa Sr Bi Sb O\n1 1 1 1 6\ndirect\n0.749560 0.749561 0.749563 Ba\n0.261868 0.261868 0.261868 Sr\n0.000908 0.000908 0.000908 Bi\n0.500577 0.500577 0.500578 Sb\n0.812326 0.276491 0.646551 O\n0.276490 0.646550 0.812328 O\n0.646549 0.812326 0.276492 O\n0.206029 0.717078 0.328613 O\n0.717077 0.328611 0.206031 O\n0.328611 0.206030 0.717079 O\n",
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"elements": [
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"density_atomic": 0.06386906746498403,
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"volume_molar": 9.428884746597586,
"formula_full": "Ba1 Sr1 Bi1 Sb1 O6",
"formula_reduced": "BaSrBiSbO6",
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"spacegroup": 146
},
{
"id": "jvasp-59282",
"created_at": "2022-09-04T14:38:08.963815Z",
"updated_at": "2022-09-04T14:38:08.963829Z",
"structure_string": "Li2 Ca2 Pr2 Te2 O12\n1.0\n0.000000 5.529126 0.005841\n5.728677 0.000000 0.000000\n0.000000 -5.446725 -7.837636\nLi Ca Pr Te O\n2 2 2 2 12\ndirect\n0.500260 0.264049 0.001530 Li\n0.500260 0.735952 0.501531 Li\n0.263462 0.694887 0.750452 Ca\n0.263462 0.305113 0.250452 Ca\n0.734139 0.192072 0.748039 Pr\n0.734139 0.807928 0.248039 Pr\n0.999382 0.743671 0.999236 Te\n0.999382 0.256329 0.499235 Te\n0.669040 0.064827 0.454239 O\n0.330148 0.555434 0.044923 O\n0.763469 0.535858 0.450694 O\n0.149099 0.284410 0.739547 O\n0.854505 0.224320 0.260097 O\n0.763469 0.464142 0.950694 O\n0.669040 0.935174 0.954239 O\n0.330147 0.444567 0.544923 O\n0.236499 0.027832 0.051247 O\n0.149100 0.715591 0.239547 O\n0.236499 0.972169 0.551247 O\n0.854505 0.775680 0.760097 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.509298423793157,
"density_atomic": 0.08062190102934466,
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"formula_full": "Li2 Ca2 Pr2 Te2 O12",
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},
{
"id": "jvasp-106330",
"created_at": "2022-09-04T14:38:18.167972Z",
"updated_at": "2022-09-04T14:38:18.167992Z",
"structure_string": "Sr1 La1 Ti1 Mn1 O6\n1.0\n4.803870 -0.004819 2.717787\n1.582759 4.535644 2.717787\n-0.006793 -0.004819 5.519374\nSr La Ti Mn O\n1 1 1 1 6\ndirect\n0.749995 0.749993 0.749994 Sr\n0.250635 0.250634 0.250635 La\n0.000771 0.000771 0.000771 Ti\n0.499998 0.499997 0.499997 Mn\n0.202935 0.751509 0.294342 O\n0.751511 0.294341 0.202935 O\n0.294342 0.202934 0.751510 O\n0.247727 0.692422 0.809670 O\n0.692423 0.809669 0.247727 O\n0.809671 0.247726 0.692422 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "La-Mn-O-Sr-Ti",
"density": 5.864692678160679,
"density_atomic": 0.08303731456597366,
"volume": 120.4277866194112,
"volume_molar": 7.252330824373388,
"formula_full": "Sr1 La1 Ti1 Mn1 O6",
"formula_reduced": "SrLaTiMnO6",
"formula_anonymous": "ABCDE6",
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},
{
"id": "jvasp-59277",
"created_at": "2022-09-04T14:38:08.730139Z",
"updated_at": "2022-09-04T14:38:08.730167Z",
"structure_string": "Na2 Ca2 Ta2 Ti2 O12\n1.0\n0.000000 5.431481 -0.001247\n5.535907 0.000000 0.000000\n0.000000 -5.420338 -7.741592\nNa Ca Ta Ti O\n2 2 2 2 12\ndirect\n0.752750 0.275682 0.749849 Na\n0.752750 0.724319 0.249849 Na\n0.237537 0.799179 0.749294 Ca\n0.237537 0.200822 0.249294 Ca\n0.493222 0.258384 -0.001045 Ta\n0.493222 0.741616 0.498954 Ta\n0.993328 0.254090 0.501452 Ti\n0.993328 0.745911 0.001453 Ti\n0.842871 0.457843 0.043027 O\n0.176949 0.962894 0.462803 O\n0.755665 0.964015 0.037831 O\n0.322764 0.231073 0.748340 O\n0.670698 0.268777 0.251601 O\n0.755664 0.035986 0.537831 O\n0.842870 0.542158 0.543027 O\n0.176949 0.037106 0.962803 O\n0.254218 0.451625 0.456848 O\n0.322764 0.768928 0.248340 O\n0.254218 0.548375 0.956848 O\n0.670697 0.731223 0.751601 O\n",
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"elements": [
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],
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"density": 5.533096949839707,
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"formula_full": "Na2 Ca2 Ta2 Ti2 O12",
"formula_reduced": "NaCaTaTiO6",
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},
{
"id": "jvasp-95497",
"created_at": "2022-09-04T14:36:01.127151Z",
"updated_at": "2022-09-04T14:36:01.127172Z",
"structure_string": "Na2 Tb2 Mn2 W2 O12\n1.0\n5.307674 0.000000 -0.022787\n0.000000 5.449575 0.000000\n0.015067 0.000000 7.687482\nTb Na Mn W O\n2 2 2 2 12\ndirect\n0.736846 0.780054 0.499155 Tb\n0.263154 0.280054 0.500845 Tb\n0.755675 0.691216 0.998177 Na\n0.244325 0.191215 0.001823 Na\n0.247927 0.722740 0.751731 Mn\n0.752073 0.222740 0.248268 Mn\n0.240510 0.723018 0.231510 W\n0.759490 0.223017 0.768489 W\n0.050411 0.429046 0.780259 O\n0.045376 0.428215 0.218976 O\n0.316561 0.738634 -0.003870 O\n0.545601 0.509659 0.694634 O\n0.683438 0.238634 0.003870 O\n0.537795 0.514795 0.305211 O\n0.949589 0.929047 0.219740 O\n0.462205 0.014794 0.694788 O\n0.841554 0.198228 0.501331 O\n0.954624 0.928215 0.781023 O\n0.454399 0.009659 0.305365 O\n0.158446 0.698228 0.498669 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Na2 Tb2 Mn2 W2 O12",
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},
{
"id": "jvasp-112659",
"created_at": "2022-09-04T14:38:43.041342Z",
"updated_at": "2022-09-04T14:38:43.041367Z",
"structure_string": "Na2 La2 Sc2 Nb2 O12\n1.0\n5.675018 -0.005735 0.017210\n-0.070645 5.674581 0.017210\n-0.014149 -0.014311 8.066239\nNa La Sc Nb O\n2 2 2 2 12\ndirect\n0.746940 0.253061 0.000000 Na\n0.253061 0.746939 0.000000 Na\n0.745760 0.254242 0.500000 La\n0.254241 0.745759 0.500000 La\n0.751789 0.751789 0.245465 Sc\n0.248212 0.248212 0.754535 Sc\n0.749118 0.749118 0.764808 Nb\n0.250883 0.250883 0.235192 Nb\n0.314801 0.314801 0.498744 O\n0.685200 0.685199 0.501257 O\n0.995111 0.995111 0.681090 O\n0.004890 0.004890 0.318911 O\n0.188206 0.188206 0.006409 O\n0.004035 0.492999 0.277688 O\n0.995966 0.507001 0.722312 O\n0.507001 0.995966 0.722312 O\n0.493700 0.493700 0.198132 O\n0.493000 0.004035 0.277688 O\n0.811795 0.811795 0.993591 O\n0.506301 0.506301 0.801868 O\n",
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{
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"created_at": "2022-09-04T14:38:35.003812Z",
"updated_at": "2022-09-04T14:38:35.003842Z",
"structure_string": "La2 Mg2 Fe2 Ni2 O12\n1.0\n5.237982 -0.020401 0.001268\n0.037470 7.474937 -0.023814\n-0.001207 0.017385 5.376351\nLa Mg Fe Ni O\n2 2 2 2 12\ndirect\n0.994233 0.249871 0.032073 La\n0.494240 0.749839 0.467919 La\n0.528906 0.248462 0.556742 Mg\n0.028925 0.748552 0.943276 Mg\n0.502194 0.500972 0.997047 Fe\n0.002221 0.000974 0.502947 Fe\n0.001931 0.498865 0.498724 Ni\n0.501950 0.998857 0.001289 Ni\n0.766738 0.054906 0.756307 O\n0.266606 0.554956 0.743803 O\n0.431300 0.254693 0.954866 O\n0.931312 0.754703 0.545127 O\n0.698206 0.054513 0.301999 O\n0.128101 0.244513 0.486268 O\n0.687589 0.443256 0.292887 O\n0.187590 0.943275 0.207065 O\n0.260883 0.949910 0.738748 O\n0.628119 0.744494 0.013725 O\n0.198208 0.554531 0.198063 O\n0.760743 0.449863 0.761134 O\n",
"nsites": 20,
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],
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"density_atomic": 0.0950074946831571,
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{
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"created_at": "2022-09-04T14:36:46.672334Z",
"updated_at": "2022-09-04T14:36:46.672366Z",
"structure_string": "La1 Ti1 Al1 Pb1 O6\n1.0\n4.750337 -0.000000 2.742608\n1.583446 4.478660 2.742608\n-0.000000 -0.000000 5.485216\nLa Ti Al Pb O\n1 1 1 1 6\ndirect\n0.500001 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Ti\n0.750001 0.750000 0.750000 Al\n0.000000 0.000000 0.000000 Pb\n0.503352 0.503351 0.996650 O\n0.996651 0.996649 0.503351 O\n0.996650 0.503351 0.503351 O\n0.503352 0.996649 0.996650 O\n0.996650 0.503351 0.996650 O\n0.503352 0.996649 0.503351 O\n",
"nsites": 10,
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"density_atomic": 0.0856907119818721,
"volume": 116.69876196285432,
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"formula_full": "La1 Ti1 Al1 Pb1 O6",
"formula_reduced": "LaTiAlPbO6",
"formula_anonymous": "ABCDE6",
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"spacegroup": 216
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{
"id": "jvasp-100799",
"created_at": "2022-09-04T14:36:58.453674Z",
"updated_at": "2022-09-04T14:36:58.453699Z",
"structure_string": "Sr1 Ti1 Mn1 Bi1 O6\n1.0\n4.741553 -0.000000 2.737537\n1.580518 4.470379 2.737537\n-0.000000 -0.000000 5.475074\nSr Ti Mn Bi O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Bi\n-0.003559 0.503559 0.503559 O\n0.503559 -0.003559 -0.003558 O\n-0.003559 0.503559 -0.003559 O\n0.503559 -0.003559 0.503559 O\n0.503559 0.503559 -0.003558 O\n-0.003559 -0.003559 0.503559 O\n",
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}