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{
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"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.875287 0.008171 -0.618761\n-1.859644 5.264134 -1.357099\n0.012181 -0.027296 6.391683\nLi Mn Co O\n6 2 2 10\ndirect\n0.196838 0.897384 0.405963 Li\n0.992489 0.500875 0.000782 Li\n0.410346 0.305403 0.788367 Li\n0.606951 0.691690 0.213709 Li\n0.797909 0.109279 0.593245 Li\n0.796672 0.592885 0.591767 Li\n-0.000284 0.999214 0.998502 Mn\n0.395610 0.791547 0.791593 Mn\n0.201065 0.402299 0.403240 Co\n0.600146 0.201106 0.201707 Co\n0.480184 0.741070 0.511814 O\n0.294573 0.863071 0.085313 O\n0.124008 0.466824 0.697207 O\n0.488286 0.251938 0.477657 O\n0.700339 0.678781 0.906514 O\n0.902869 0.069131 0.289172 O\n0.113808 0.951302 0.724255 O\n0.899096 0.522513 0.297733 O\n0.297313 0.331951 0.115070 O\n0.701786 0.131721 0.906380 O\n",
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{
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"structure_string": "Li3 V4 Fe1 O8\n1.0\n5.040969 0.022145 2.941358\n1.700584 4.745512 2.941358\n0.026464 0.018715 5.888509\nLi V Fe O\n3 4 1 8\ndirect\n-0.000000 0.500000 0.000000 Li\n0.500000 -0.000001 0.000000 Li\n-0.000001 0.000000 0.500000 Li\n0.499999 0.500000 0.500001 V\n0.000000 0.000000 0.000000 V\n0.500000 -0.000000 0.500000 V\n-0.000001 0.500000 0.500000 V\n0.500000 0.499999 0.000001 Fe\n0.745384 0.745385 0.742850 O\n0.254212 0.746404 0.243255 O\n0.746404 0.254211 0.243255 O\n0.254615 0.254615 0.257151 O\n0.247870 0.247872 0.751764 O\n0.745787 0.253595 0.756746 O\n0.253594 0.745788 0.756746 O\n0.752128 0.752128 0.248237 O\n",
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{
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"structure_string": "Li3 Fe2 Ni1 O6\n1.0\n6.295700 -0.011370 1.453403\n5.664729 2.747146 1.453403\n-0.017642 -0.004035 5.728151\nLi Fe Ni O\n3 2 1 6\ndirect\n0.500000 0.500000 0.499999 Li\n0.165086 0.165086 0.157890 Li\n0.834915 0.834914 0.842109 Li\n0.169824 0.169822 0.661794 Fe\n0.830177 0.830178 0.338205 Fe\n0.499999 0.500001 -0.000000 Ni\n0.669956 0.669955 0.889378 O\n0.328252 0.328251 0.571363 O\n0.330044 0.330045 0.110621 O\n0.986372 0.986374 0.244638 O\n0.013629 0.013626 0.755361 O\n0.671748 0.671748 0.428636 O\n",
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{
"id": "jvasp-119302",
"created_at": "2022-09-04T14:38:49.392289Z",
"updated_at": "2022-09-04T14:38:49.392322Z",
"structure_string": "Ni4 Hg4 O2 F12\n1.0\n7.379820 -0.000000 0.000000\n-3.689909 5.218321 -3.689910\n-0.000000 -0.000000 7.379820\nNi Hg O F\n4 4 2 12\ndirect\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 -0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 -0.000000 Ni\n0.500000 0.000000 0.500000 Hg\n-0.000000 0.500000 0.500000 Hg\n-0.000000 0.500000 -0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.125000 0.750000 0.375000 O\n0.875000 0.250000 0.625000 O\n0.177731 0.855464 0.927731 F\n0.177731 0.250000 0.927731 F\n0.572268 0.250000 0.322268 F\n0.572268 0.644536 0.322268 F\n0.822269 0.144536 0.072268 F\n0.572268 0.250000 0.927731 F\n0.822268 0.750000 0.677731 F\n0.822268 0.750000 0.072268 F\n0.427731 0.750000 0.677731 F\n0.427731 0.750000 0.072268 F\n0.427731 0.355464 0.677731 F\n0.177731 0.250000 0.322268 F\n",
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{
"id": "jvasp-119280",
"created_at": "2022-09-04T14:38:49.284315Z",
"updated_at": "2022-09-04T14:38:49.284343Z",
"structure_string": "Li4 Ti4 Co4 O16\n1.0\n5.757545 -0.038602 0.008178\n-0.061819 8.284699 -0.059830\n0.198215 -0.038605 5.754127\nLi Ti Co O\n4 4 4 16\ndirect\n0.501841 0.375000 0.248160 Li\n0.001852 0.875000 0.748148 Li\n0.498130 0.624997 0.751847 Li\n-0.001846 0.125003 0.251871 Li\n0.511387 0.011380 0.011365 Ti\n0.011369 0.511379 0.511367 Ti\n0.238631 0.238623 0.738630 Ti\n0.738634 0.738622 0.238613 Ti\n0.000063 0.499931 0.000074 Co\n0.749927 0.250070 0.749938 Co\n0.500071 -0.000069 0.500063 Co\n0.249938 0.750069 0.249929 Co\n0.727842 0.016113 0.738600 O\n0.227840 0.516112 0.238606 O\n0.271542 0.983263 0.260766 O\n0.771532 0.483265 0.760777 O\n0.489234 0.766737 0.478460 O\n-0.010777 0.266736 0.978470 O\n-0.007238 0.740530 0.479336 O\n0.002808 0.263903 0.516239 O\n0.270664 0.009471 0.757238 O\n0.770652 0.509469 0.257250 O\n0.733779 0.986097 0.247182 O\n0.233760 0.486098 0.747192 O\n0.011401 0.733887 0.022159 O\n0.502818 0.763904 0.016221 O\n0.492749 0.240533 0.979349 O\n0.511394 0.233888 0.522162 O\n",
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{
"id": "jvasp-119169",
"created_at": "2022-09-04T14:38:52.111270Z",
"updated_at": "2022-09-04T14:38:52.111295Z",
"structure_string": "Mg2 Ag4 P4 S12\n1.0\n6.336286 -0.016425 0.470331\n-3.200546 5.468574 0.470331\n0.032399 0.056333 13.466802\nMg Ag P S\n2 4 4 12\ndirect\n0.418417 0.581582 0.250000 Mg\n0.581582 0.418416 0.750000 Mg\n0.042286 0.875694 0.364725 Ag\n0.957713 0.124304 0.635275 Ag\n0.124304 0.957713 0.135275 Ag\n0.875695 0.042285 0.864725 Ag\n0.219632 0.719988 0.835294 P\n0.780367 0.280010 0.164706 P\n0.280010 0.780366 0.664706 P\n0.719989 0.219632 0.335294 P\n0.870743 0.428885 0.878289 S\n0.129256 0.571113 0.121710 S\n0.262134 0.038909 0.882172 S\n0.737865 0.961089 0.117828 S\n0.961090 0.737864 0.617827 S\n0.480458 0.646256 0.880877 S\n0.646257 0.480457 0.380877 S\n0.353742 0.519541 0.619123 S\n0.519541 0.353742 0.119123 S\n0.428885 0.870743 0.378289 S\n0.038909 0.262134 0.382172 S\n0.571114 0.129255 0.621710 S\n",
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{
"id": "jvasp-117023",
"created_at": "2022-09-04T14:38:49.285217Z",
"updated_at": "2022-09-04T14:38:49.285237Z",
"structure_string": "K4 Ba1 U3 O12\n1.0\n7.155993 0.051550 -2.456620\n-3.455254 6.266746 -2.456620\n0.030194 0.051550 7.565865\nK Ba U O\n4 1 3 12\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 -0.000000 K\n-0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.500000 0.000000 0.500000 U\n0.297740 0.297740 0.030760 O\n0.702260 0.969241 0.702260 O\n0.969240 0.702260 0.702260 O\n0.702260 0.702260 0.969240 O\n0.249307 0.500000 0.750692 O\n0.500000 0.249308 0.750692 O\n0.500000 0.750693 0.249308 O\n0.750693 0.500000 0.249307 O\n0.030760 0.297740 0.297740 O\n0.249308 0.750693 0.500000 O\n0.750692 0.249308 0.500000 O\n0.297740 0.030760 0.297740 O\n",
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{
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"created_at": "2022-09-04T14:38:52.118213Z",
"updated_at": "2022-09-04T14:38:52.118232Z",
"structure_string": "Na1 Bi3 Cl2 O4\n1.0\n6.681221 0.032744 0.000000\n-4.398459 5.029248 0.000000\n0.000000 -0.000000 5.543287\nNa Bi Cl O\n1 3 2 4\ndirect\n0.350464 0.649535 0.500000 Na\n0.845012 0.154987 -0.000000 Bi\n0.157098 0.842902 -0.000000 Bi\n0.655780 0.344219 0.500000 Bi\n0.494232 0.505768 -0.000000 Cl\n0.003297 0.996704 0.500000 Cl\n0.505206 0.008148 0.755670 O\n0.991852 0.494793 0.244330 O\n0.991852 0.494793 0.755670 O\n0.505206 0.008148 0.244330 O\n",
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{
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"created_at": "2022-09-04T14:38:52.119202Z",
"updated_at": "2022-09-04T14:38:52.119228Z",
"structure_string": "Ba4 Na2 W2 O11\n1.0\n5.931651 0.027486 0.000000\n-0.090023 5.931032 0.000000\n-0.000000 -0.000000 8.592218\nBa Na W O\n4 2 2 11\ndirect\n0.013078 0.478369 0.276738 Ba\n0.013078 0.478369 0.723263 Ba\n0.521631 0.986922 0.276738 Ba\n0.521631 0.986922 0.723263 Ba\n0.513248 0.486752 0.500000 Na\n0.985074 0.014927 -0.000000 Na\n0.505435 0.494565 -0.000000 W\n0.019439 0.980561 0.500000 W\n0.721793 0.278207 -0.000000 O\n0.492542 0.507459 0.223534 O\n0.492542 0.507459 0.776466 O\n0.022016 0.977984 0.730334 O\n0.785875 0.214126 0.500000 O\n0.242584 0.219510 0.500000 O\n0.780490 0.757417 0.500000 O\n0.609703 0.794214 -0.000000 O\n0.245780 0.754220 0.500000 O\n0.022016 0.977984 0.269666 O\n0.205786 0.390297 -0.000000 O\n",
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{
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"created_at": "2022-09-04T14:38:53.033517Z",
"updated_at": "2022-09-04T14:38:53.033535Z",
"structure_string": "Nd1 Mn5 Cu2 O12\n1.0\n5.990933 -0.087141 -2.130637\n-2.952571 5.202970 -2.156365\n-0.025627 0.087141 6.358478\nNd Mn Cu O\n1 5 2 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 -0.000000 Mn\n0.500000 0.500000 0.499999 Mn\n-0.000000 -0.000000 0.500000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.500000 0.500000 -0.000001 Mn\n0.499999 -0.000000 0.500000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.127133 0.304144 0.822988 O\n0.481156 0.304145 0.177011 O\n0.821281 0.120585 0.299304 O\n0.178718 0.478023 0.299304 O\n0.821281 0.521977 0.700695 O\n0.303467 0.181400 0.484867 O\n0.696532 0.181400 0.877932 O\n0.696532 0.818600 0.515132 O\n0.872866 0.695855 0.177010 O\n0.303467 0.818600 0.122066 O\n0.178718 0.879415 0.700695 O\n0.518843 0.695855 0.822988 O\n",
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"formula_full": "Nd1 Mn5 Cu2 O12",
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{
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"created_at": "2022-09-04T14:38:52.807372Z",
"updated_at": "2022-09-04T14:38:52.807402Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.957778 -0.008550 0.576966\n4.154977 2.704774 0.576966\n-0.012305 -0.003641 17.490970\nLi Mn Co O\n8 2 4 14\ndirect\n0.294476 0.294475 0.931293 Li\n0.856587 0.856584 0.776304 Li\n0.408868 0.408867 0.625283 Li\n-0.002956 -0.002956 0.501135 Li\n0.567312 0.567310 0.360931 Li\n0.142039 0.142038 0.220227 Li\n0.720151 0.720149 0.078668 Li\n0.710123 0.710121 0.562205 Li\n0.007409 0.007409 0.006073 Mn\n0.580143 0.580141 0.860400 Mn\n0.856428 0.856425 0.285134 Co\n0.431355 0.431354 0.145578 Co\n0.132729 0.132728 0.697572 Co\n0.282802 0.282800 0.427639 Co\n0.063141 0.063140 0.108562 O\n0.374452 0.374451 0.040922 O\n0.948737 0.948734 0.903614 O\n0.514286 0.514284 0.765326 O\n0.058536 0.058536 0.608816 O\n0.656171 0.656168 0.454969 O\n0.229593 0.229592 0.320158 O\n0.804147 0.804144 0.180642 O\n0.208656 0.208655 0.834073 O\n0.770808 0.770805 0.680605 O\n0.350069 0.350068 0.520635 O\n0.910659 0.910656 0.385868 O\n0.485125 0.485123 0.247137 O\n0.638189 0.638187 0.970239 O\n",
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"created_at": "2022-09-04T14:38:51.775190Z",
"updated_at": "2022-09-04T14:38:51.775226Z",
"structure_string": "La3 Sm1 Fe4 O12\n1.0\n7.706400 -0.000000 0.000000\n0.000000 5.465287 0.016441\n-0.000000 0.003149 5.474011\nLa Sm Fe O\n3 1 4 12\ndirect\n-0.000000 0.003906 0.969560 La\n0.500000 0.505404 0.527683 La\n0.500000 0.994422 0.031128 La\n-0.000000 0.490771 0.458445 Sm\n0.248576 0.500803 0.998967 Fe\n0.751827 0.999675 0.501050 Fe\n0.751424 0.500803 0.998967 Fe\n0.248173 0.999675 0.501050 Fe\n-0.000000 0.921001 0.504933 O\n-0.000000 0.559380 0.016367 O\n0.209351 0.283156 0.712939 O\n0.785559 0.222091 0.226087 O\n0.718854 0.722406 0.282134 O\n0.790650 0.283156 0.712939 O\n0.281147 0.722406 0.282134 O\n0.717878 0.784383 0.780287 O\n0.500000 0.438671 0.992178 O\n0.214441 0.222091 0.226087 O\n0.282122 0.784383 0.780287 O\n0.500000 0.061428 0.496772 O\n",
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"volume": 230.55228698460368,
"volume_molar": 6.9420916238059975,
"formula_full": "La3 Sm1 Fe4 O12",
"formula_reduced": "La3Sm(FeO3)4",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 3.01892939375,
"spacegroup": 6
}
]
}