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{
"id": "jvasp-48149",
"created_at": "2022-09-04T14:36:45.961761Z",
"updated_at": "2022-09-04T14:36:45.961784Z",
"structure_string": "Li4 Ni2 C4 O12\n1.0\n-0.000000 -7.937245 -2.782584\n-5.139959 -0.000000 -2.782584\n-0.000000 -0.000000 -5.565170\nLi Ni C O\n4 2 4 12\ndirect\n0.656339 0.911100 0.537644 Li\n0.156339 0.588900 0.698745 Li\n0.843662 0.411100 0.443984 Li\n0.343661 0.088900 0.105085 Li\n0.500000 0.500000 0.268215 Ni\n-0.000000 -0.000000 0.018216 Ni\n0.701033 0.943914 0.967284 C\n0.201033 0.556086 0.161200 C\n0.798968 0.443914 0.918317 C\n0.298967 0.056086 0.612233 C\n0.455844 0.137602 0.468575 O\n0.955844 0.362398 0.856177 O\n0.732261 0.428094 0.173979 O\n0.720187 0.535454 0.733741 O\n0.279814 0.464546 0.989382 O\n0.779814 0.035454 0.703929 O\n0.044156 0.637602 0.174419 O\n0.544156 0.862398 0.062020 O\n0.767740 0.928094 0.156239 O\n0.232261 0.071906 0.852074 O\n0.267740 0.571906 0.334333 O\n0.220187 -0.035454 0.519196 O\n",
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{
"id": "jvasp-51394",
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"updated_at": "2022-09-04T14:37:00.743728Z",
"structure_string": "Cd4 H4 S2 O12\n1.0\n5.248047 3.871034 -2.627127\n-5.248047 3.871034 2.627127\n-0.043797 0.000000 6.529960\nCd H S O\n4 4 2 12\ndirect\n0.852173 0.342791 0.815193 Cd\n0.342790 0.852174 0.684807 Cd\n0.147826 0.657209 0.184807 Cd\n0.657209 0.147826 0.315193 Cd\n0.767456 0.941654 0.815754 H\n0.941653 0.767456 0.684245 H\n0.232543 0.058346 0.184245 H\n0.058345 0.232543 0.315755 H\n0.317417 0.317417 0.750000 S\n0.682582 0.682582 0.250000 S\n0.043211 0.686798 0.795945 O\n0.686798 0.043211 0.704055 O\n0.751586 0.830482 0.394024 O\n0.830482 0.751586 0.105976 O\n0.248413 0.169517 0.605976 O\n0.319321 0.538164 0.595871 O\n0.461835 0.680678 0.095871 O\n0.680678 0.461835 0.404128 O\n0.538164 0.319321 0.904128 O\n0.313201 0.956788 0.295945 O\n0.169517 0.248413 0.894024 O\n0.956788 0.313201 0.204055 O\n",
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],
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"formula_full": "Cd4 H4 S2 O12",
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"formula_anonymous": "AB2C2D6",
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{
"id": "jvasp-49402",
"created_at": "2022-09-04T14:37:00.443637Z",
"updated_at": "2022-09-04T14:37:00.443656Z",
"structure_string": "Zn4 Hg4 O2 F12\n1.0\n6.465389 0.000000 3.732794\n2.155129 6.095627 3.732794\n0.000000 0.000000 7.465589\nZn Hg O F\n4 4 2 12\ndirect\n0.000000 0.000000 0.000000 Zn\n-0.000000 -0.000000 0.500000 Zn\n0.500000 -0.000000 -0.000000 Zn\n-0.000000 0.500000 -0.000000 Zn\n0.500000 0.500000 0.499999 Hg\n-0.000000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 -0.000001 Hg\n0.625000 0.625000 0.624999 O\n0.375000 0.375000 0.375000 O\n0.674518 0.674518 0.075481 F\n0.325482 0.924518 0.325481 F\n0.674518 0.075482 0.075482 F\n0.674518 0.075482 0.674518 F\n0.075482 0.674518 0.075481 F\n0.325482 0.325482 0.924518 F\n0.924518 0.924518 0.325481 F\n0.924518 0.325482 0.924517 F\n0.075482 0.674518 0.674518 F\n0.325482 0.924518 0.924517 F\n0.924518 0.325482 0.325481 F\n0.075482 0.075482 0.674518 F\n",
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"density": 7.472259919094076,
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"volume": 294.2233400061409,
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"formula_full": "Zn4 Hg4 O2 F12",
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{
"id": "jvasp-48152",
"created_at": "2022-09-04T14:37:05.168331Z",
"updated_at": "2022-09-04T14:37:05.168358Z",
"structure_string": "Li4 Co2 Si4 O12\n1.0\n-5.113383 -0.022051 -0.003198\n-0.028089 -5.113398 -0.001269\n2.564758 2.565244 9.559623\nLi Co Si O\n4 2 4 12\ndirect\n0.361868 0.930747 0.831648 Li\n0.780037 0.848896 0.667927 Li\n0.150254 0.219105 0.331657 Li\n0.068388 0.637253 0.167934 Li\n0.210909 0.788239 0.499787 Co\n0.960882 0.038245 -0.000212 Co\n0.022210 0.446877 0.836898 Si\n0.435111 0.359772 0.662693 Si\n0.639386 0.564018 0.336890 Si\n0.552269 0.976919 0.162682 Si\n0.730320 0.250565 0.277289 O\n0.702812 0.723061 0.222279 O\n0.317765 0.561675 0.332353 O\n0.838553 0.696568 0.490105 O\n0.302520 0.160603 0.509484 O\n0.042835 0.400920 0.990110 O\n0.276102 0.296361 0.777323 O\n0.748577 0.268822 0.722272 O\n0.020004 0.763956 0.832353 O\n0.235189 0.979120 0.167226 O\n0.437456 0.681392 0.667227 O\n0.598208 0.956254 0.009464 O\n",
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"formula_full": "Li4 Co2 Si4 O12",
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{
"id": "jvasp-10501",
"created_at": "2022-09-04T14:36:51.051831Z",
"updated_at": "2022-09-04T14:36:51.051843Z",
"structure_string": "Ba2 Mg1 B2 O6\n1.0\n4.872991 -0.010905 4.055829\n1.894721 4.489564 4.055829\n-0.016477 -0.010905 6.339993\nBa Mg B O\n2 1 2 6\ndirect\n0.776649 0.776651 0.776650 Ba\n0.223350 0.223351 0.223350 Ba\n0.000000 0.000000 0.000000 Mg\n0.410185 0.410186 0.410185 B\n0.589814 0.589815 0.589815 B\n0.292266 0.739971 0.739971 O\n0.739970 0.739971 0.292267 O\n0.739970 0.292268 0.739971 O\n0.260029 0.707733 0.260029 O\n0.260028 0.260030 0.707733 O\n0.707733 0.260030 0.260029 O\n",
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],
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"density_atomic": 0.0789847778780486,
"volume": 139.26734106898226,
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"formula_full": "Ba2 Mg1 B2 O6",
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{
"id": "jvasp-47554",
"created_at": "2022-09-04T14:36:59.988701Z",
"updated_at": "2022-09-04T14:36:59.988730Z",
"structure_string": "Li4 Ti2 Co4 O12\n1.0\n4.934235 0.012740 0.000000\n2.465618 4.285066 0.000000\n0.000000 0.000000 9.904242\nLi Ti Co O\n4 2 4 12\ndirect\n0.500000 0.164922 0.750000 Li\n0.500000 0.335079 0.250000 Li\n0.500000 0.664922 0.750000 Li\n0.500000 0.835079 0.250000 Li\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.500001 0.500000 Ti\n0.329164 0.335418 0.000000 Co\n0.329164 0.835419 0.500000 Co\n0.670837 0.164582 0.500000 Co\n0.670836 0.664583 0.000000 Co\n0.654847 0.342586 0.893158 O\n0.654847 0.002566 0.106842 O\n0.345153 0.657415 0.106842 O\n0.345153 0.497434 0.606841 O\n0.345154 0.157414 0.393158 O\n-0.000000 0.159823 0.603499 O\n0.345153 0.997435 0.893158 O\n-0.000000 0.659823 0.896501 O\n-0.000000 0.340178 0.103499 O\n0.654847 0.502567 0.393158 O\n-0.000000 0.840178 0.396501 O\n0.654847 0.842587 0.606841 O\n",
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"elements": [
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"formula_full": "Li4 Ti2 Co4 O12",
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},
{
"id": "jvasp-34637",
"created_at": "2022-09-04T14:36:46.085046Z",
"updated_at": "2022-09-04T14:36:46.085082Z",
"structure_string": "Ba2 Na4 Si4 O12\n1.0\n0.000000 5.735304 0.007988\n4.797819 0.000000 0.000000\n0.000000 -0.304633 -11.464334\nBa Na Si O\n2 4 4 12\ndirect\n0.251871 0.742289 0.096816 Ba\n0.748129 0.242289 0.903183 Ba\n0.181330 0.756007 0.485277 Na\n0.705195 0.753645 0.678938 Na\n0.818669 0.256007 0.514723 Na\n0.294805 0.253645 0.321062 Na\n0.222216 0.803713 0.804752 Si\n0.323422 0.296424 0.651739 Si\n0.777784 0.303712 0.195247 Si\n0.676578 0.796424 0.348260 Si\n0.176483 0.130277 0.756147 O\n0.224377 0.234366 0.521233 O\n0.601006 0.251021 0.677479 O\n0.012931 0.225799 0.127228 O\n0.823517 0.630277 0.243852 O\n0.398994 0.751021 0.322521 O\n0.460112 0.773153 0.883335 O\n0.775623 0.734366 0.478766 O\n0.746016 0.132307 0.321392 O\n0.253984 0.632307 0.678607 O\n0.987069 0.725799 0.872771 O\n0.539888 0.273153 0.116665 O\n",
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],
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"formula_full": "Ba2 Na4 Si4 O12",
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{
"id": "jvasp-47566",
"created_at": "2022-09-04T14:37:00.649228Z",
"updated_at": "2022-09-04T14:37:00.649248Z",
"structure_string": "Li4 Fe2 Co4 O12\n1.0\n4.892542 0.018755 0.000000\n2.450078 4.258058 0.000000\n-0.000000 0.000000 9.722407\nLi Fe Co O\n4 2 4 12\ndirect\n0.500000 0.158372 0.750000 Li\n0.500000 0.341627 0.250000 Li\n0.500000 0.658372 0.750000 Li\n0.500000 0.841627 0.250000 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.327991 0.336005 0.000000 Co\n0.327991 0.836006 0.500000 Co\n0.672009 0.163994 0.500000 Co\n0.672009 0.663994 0.000000 Co\n0.662840 0.333642 0.896091 O\n0.662840 0.003517 0.103909 O\n0.337160 0.666357 0.103909 O\n0.337160 0.496482 0.603909 O\n0.337160 0.166357 0.396091 O\n0.000000 0.171326 0.600190 O\n0.337160 0.996482 0.896091 O\n0.000000 0.671326 0.899810 O\n0.000000 0.328675 0.100190 O\n0.662840 0.503518 0.396091 O\n0.000000 0.828675 0.399810 O\n0.662840 0.833642 0.603909 O\n",
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],
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"formula_full": "Li4 Fe2 Co4 O12",
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{
"id": "jvasp-51753",
"created_at": "2022-09-04T14:37:00.058693Z",
"updated_at": "2022-09-04T14:37:00.058721Z",
"structure_string": "Al4 Ge2 H4 O12\n1.0\n2.496927 4.245657 -0.977912\n-2.496927 4.245657 0.977912\n0.021409 0.000000 9.470470\nAl Ge H O\n4 2 4 12\ndirect\n0.469793 0.297909 0.914227 Al\n0.297909 0.469792 0.585773 Al\n0.530208 0.702091 0.085773 Al\n0.702092 0.530208 0.414227 Al\n0.027447 0.027446 0.750000 Ge\n0.972554 0.972554 0.250000 Ge\n0.920328 0.387266 0.947703 H\n0.387266 0.920328 0.552297 H\n0.079673 0.612735 0.052297 H\n0.612735 0.079672 0.447703 H\n0.484660 0.713078 0.541098 O\n0.713079 0.484660 0.958903 O\n0.356722 0.836549 0.237776 O\n0.836549 0.356722 0.262224 O\n0.643279 0.163452 0.762224 O\n0.069441 0.246557 0.588866 O\n0.753443 0.930560 0.088866 O\n0.930560 0.753443 0.411134 O\n0.246558 0.069441 0.911134 O\n0.286922 0.515341 0.041097 O\n0.163452 0.643279 0.737776 O\n0.515341 0.286922 0.458903 O\n",
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],
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{
"id": "jvasp-88384",
"created_at": "2022-09-04T14:35:41.103847Z",
"updated_at": "2022-09-04T14:35:41.103869Z",
"structure_string": "Sr4 Cu2 B4 O12\n1.0\n5.745845 0.035527 0.000000\n-2.720119 5.370853 0.000000\n0.000000 0.000000 8.890350\nSr Cu B O\n4 2 4 12\ndirect\n0.672647 0.337985 0.895726 Sr\n0.327352 0.662015 0.104274 Sr\n0.672647 0.837984 0.604274 Sr\n0.327352 0.162016 0.395726 Sr\n0.000000 0.000000 0.000000 Cu\n-0.000000 0.500000 0.500000 Cu\n0.801141 0.160790 0.247982 B\n0.198858 0.339210 0.747982 B\n0.801141 0.660790 0.252018 B\n0.198858 0.839210 0.752018 B\n0.413411 0.883549 0.836564 O\n0.586588 0.116451 0.163436 O\n0.586588 0.616451 0.336564 O\n0.035115 0.188009 0.186832 O\n0.791664 0.678934 0.094292 O\n0.791664 0.178934 0.405708 O\n0.208335 0.321066 0.905708 O\n0.964884 0.811992 0.813168 O\n0.035115 0.688008 0.313168 O\n0.964884 0.311992 0.686832 O\n0.413411 0.383549 0.663436 O\n0.208335 0.821066 0.594292 O\n",
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],
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{
"id": "jvasp-89349",
"created_at": "2022-09-04T14:35:41.903085Z",
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"structure_string": "Ba2 Be4 B4 O12\n1.0\n5.686771 0.000000 2.748927\n2.843385 5.895914 1.374463\n-0.007822 0.000000 7.272826\nBa Be B O\n2 4 4 12\ndirect\n0.375000 0.250000 0.250000 Ba\n0.625001 0.749999 0.750000 Ba\n0.217195 0.749999 0.565611 Be\n0.782805 0.250000 0.434389 Be\n0.967195 0.250000 0.065611 Be\n0.032806 0.749999 0.934389 Be\n0.340172 0.319656 0.750000 B\n0.090173 0.819656 0.250000 B\n0.909829 0.180343 0.750001 B\n0.659829 0.680343 0.250000 B\n0.266488 0.203550 0.927429 O\n0.806084 0.296449 0.927430 O\n0.777100 0.445802 0.250000 O\n0.222901 0.554197 0.750000 O\n0.733514 0.796449 0.072571 O\n0.027101 0.945802 0.750000 O\n0.193917 0.703550 0.072571 O\n0.897467 0.296449 0.572572 O\n0.470039 0.796449 0.427429 O\n0.972901 0.054198 0.250000 O\n0.529963 0.203550 0.572571 O\n0.102534 0.703550 0.427429 O\n",
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{
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"created_at": "2022-09-04T14:36:08.132311Z",
"updated_at": "2022-09-04T14:36:08.132339Z",
"structure_string": "Li4 Mn2 Si4 O12\n1.0\n4.994036 -0.069242 1.242615\n-0.159591 4.991766 1.243239\n0.110420 0.111259 10.318664\nLi Mn Si O\n4 2 4 12\ndirect\n0.931596 0.365898 0.166333 Li\n0.847549 0.781506 0.334823 Li\n0.217254 0.151209 0.666129 Li\n0.632863 0.067171 0.834617 Li\n0.788697 0.210063 0.500474 Mn\n0.038353 -0.039589 0.000472 Mn\n0.449527 0.027848 0.166055 Si\n0.365038 0.443816 0.334893 Si\n0.554937 0.633725 0.666063 Si\n-0.029095 0.549235 0.834901 Si\n0.242478 0.727627 0.721969 O\n0.714116 0.699233 0.779134 O\n0.553385 0.313333 0.672779 O\n0.690733 0.826714 0.514274 O\n0.172043 0.308033 0.486682 O\n0.408491 0.043328 0.014039 O\n0.299529 0.284634 0.221825 O\n0.271136 0.756276 0.278988 O\n0.763110 0.022830 0.173018 O\n-0.024075 0.235653 0.827936 O\n0.685429 0.445377 0.328176 O\n0.955417 0.590268 -0.013082 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.8700759849210344,
"density_atomic": 0.08603385471500155,
"volume": 255.7132895286151,
"volume_molar": 6.999733744290701,
"formula_full": "Li4 Mn2 Si4 O12",
"formula_reduced": "Li2Mn(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.6689132219435736,
"spacegroup": 43
}
]
}