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{
"id": "jvasp-97540",
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"updated_at": "2022-09-04T14:35:59.861457Z",
"structure_string": "Zn2 H16 C8 O16\n1.0\n4.354798 6.734920 -0.699570\n-4.354798 6.734920 0.699570\n0.022317 0.000000 6.599075\nZn H C O\n2 16 8 16\ndirect\n0.500000 -0.000000 0.500000 Zn\n-0.000000 0.500000 -0.000000 Zn\n0.488115 0.759853 0.253876 H\n0.759853 0.488114 0.246124 H\n0.511886 0.240146 0.746123 H\n0.240147 0.511885 0.753876 H\n0.712004 0.417062 0.045557 H\n0.417062 0.712004 0.454443 H\n0.287996 0.582938 0.954442 H\n0.582939 0.287996 0.545557 H\n0.151136 0.350991 0.389769 H\n0.649009 0.848864 0.889769 H\n0.848864 0.649008 0.610230 H\n0.553375 0.145053 0.122383 H\n0.145053 0.553375 0.377617 H\n0.446625 0.854947 0.877616 H\n0.854947 0.446624 0.622382 H\n0.350991 0.151136 0.110231 H\n0.132617 0.900872 0.003336 C\n0.867383 0.099128 0.996663 C\n0.099128 0.867382 0.503336 C\n0.900872 0.132617 0.496663 C\n0.900352 0.949046 0.504425 C\n0.050954 0.099648 0.004425 C\n0.099648 0.050954 0.495574 C\n0.949047 0.900351 0.995574 C\n0.216660 0.705603 0.505924 O\n0.294397 0.783340 0.005924 O\n0.783340 0.294397 0.494076 O\n0.880487 0.784382 0.989654 O\n0.784383 0.880486 0.510345 O\n0.119514 0.215618 0.010345 O\n0.215618 0.119513 0.489654 O\n0.514057 0.746751 0.403884 O\n0.253249 0.485943 0.903884 O\n0.485943 0.253248 0.596115 O\n0.098985 0.473371 0.307558 O\n0.473372 0.098985 0.192442 O\n0.901015 0.526628 0.692442 O\n0.526629 0.901015 0.807557 O\n0.746752 0.514057 0.096116 O\n0.705603 0.216660 0.994075 O\n",
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{
"id": "jvasp-87985",
"created_at": "2022-09-04T14:36:04.139645Z",
"updated_at": "2022-09-04T14:36:04.139670Z",
"structure_string": "Li21 Ta3 O18\n1.0\n5.529877 0.000000 -0.000000\n-2.764939 4.789014 0.000000\n-0.000000 0.000000 14.668236\nLi Ta O\n21 3 18\ndirect\n0.382578 0.388988 0.115966 Li\n0.666667 0.333333 0.987344 Li\n0.000000 0.000000 0.654004 Li\n0.712527 0.728697 0.217840 Li\n0.016170 0.287473 0.217840 Li\n0.271302 0.983829 0.217840 Li\n0.339741 0.284087 0.782631 Li\n0.944345 0.660258 0.782631 Li\n0.715913 0.055655 0.782631 Li\n0.379194 0.062030 0.551172 Li\n0.333333 0.666666 0.320678 Li\n0.937970 0.317163 0.551172 Li\n0.673076 0.950753 0.449300 Li\n0.277678 0.326924 0.449300 Li\n0.049246 0.722322 0.449300 Li\n0.045857 0.395361 0.884505 Li\n0.349504 0.954142 0.884505 Li\n0.604639 0.650496 0.884505 Li\n0.006410 0.617421 0.115966 Li\n0.611011 0.993589 0.115966 Li\n0.682837 0.620806 0.551172 Li\n0.333333 0.666666 0.668056 Ta\n0.000000 0.000000 0.001392 Ta\n0.666667 0.333333 0.334725 Ta\n0.980702 0.613170 0.252448 O\n0.323260 0.952710 0.749113 O\n0.629449 0.676739 0.749113 O\n0.047289 0.370550 0.749113 O\n0.299132 0.352629 0.585780 O\n0.053498 0.700867 0.585780 O\n0.647370 0.946501 0.585780 O\n0.386829 0.367531 0.252448 O\n0.656593 0.619374 0.415782 O\n0.380625 0.037219 0.415782 O\n0.965804 0.685965 0.919115 O\n0.720162 0.034196 0.919115 O\n0.314034 0.279838 0.919115 O\n0.632469 0.019298 0.252448 O\n0.296115 0.010072 0.082449 O\n0.713957 0.703885 0.082449 O\n0.962781 0.343406 0.415782 O\n0.989928 0.286043 0.082449 O\n",
"nsites": 42,
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"elements": [
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"Ta",
"O"
],
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"density_atomic": 0.10812094266311154,
"volume": 388.45388289728135,
"volume_molar": 5.569818956133298,
"formula_full": "Li21 Ta3 O18",
"formula_reduced": "Li7TaO6",
"formula_anonymous": "AB6C7",
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"spacegroup": 146
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{
"id": "jvasp-96933",
"created_at": "2022-09-04T14:35:57.857119Z",
"updated_at": "2022-09-04T14:35:57.857153Z",
"structure_string": "La12 Ti4 S16 O10\n1.0\n4.021626 0.000000 0.000000\n0.000000 12.623390 -1.518235\n0.000000 -0.022854 16.444456\nLa Ti S O\n12 4 16 10\ndirect\n0.750001 0.320880 0.648066 La\n0.750001 0.269303 0.102815 La\n0.750001 0.998804 0.380405 La\n0.750001 0.384361 0.397516 La\n0.250000 0.068257 0.882619 La\n0.250000 0.001196 0.619596 La\n0.250000 0.730697 0.897185 La\n0.250000 0.679120 0.351935 La\n0.250000 0.395549 0.874030 La\n0.750001 0.931743 0.117381 La\n0.750001 0.604451 0.125970 La\n0.250000 0.615640 0.602484 La\n0.250000 0.153325 0.233534 Ti\n0.250000 0.441584 0.226562 Ti\n0.750001 0.558416 0.773439 Ti\n0.750001 0.846675 0.766467 Ti\n0.750001 0.030683 0.754283 S\n0.750001 0.912965 0.932372 S\n0.250000 0.969318 0.245718 S\n0.750001 0.775168 0.268774 S\n0.250000 0.885606 0.454928 S\n0.750001 0.804618 0.625638 S\n0.750001 0.114394 0.545073 S\n0.750001 0.235990 0.924308 S\n0.250000 0.195382 0.374362 S\n0.250000 0.391558 0.534405 S\n0.750001 0.608442 0.465595 S\n0.250000 0.224833 0.731227 S\n0.250000 0.087035 0.067628 S\n0.250000 0.764010 0.075693 S\n0.750001 0.569182 0.938537 S\n0.250000 0.430819 0.061464 S\n0.250000 0.287614 0.192439 O\n0.750001 0.414828 0.787222 O\n0.750001 0.149757 0.218211 O\n0.250000 0.585173 0.212778 O\n0.250000 0.850243 0.781790 O\n0.750001 0.544373 0.659655 O\n0.750001 0.712386 0.807561 O\n0.750001 0.432958 0.219203 O\n0.250000 0.455627 0.340345 O\n0.250000 0.567042 0.780798 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"La",
"Ti",
"S",
"O"
],
"chemical_system": "La-O-S-Ti",
"density": 5.035930509039959,
"density_atomic": 0.05031815372842857,
"volume": 834.6888128423319,
"volume_molar": 11.968127432699568,
"formula_full": "La12 Ti4 S16 O10",
"formula_reduced": "La6Ti2S8O5",
"formula_anonymous": "A2B5C6D8",
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"spacegroup": 11
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{
"id": "jvasp-96874",
"created_at": "2022-09-04T14:35:59.599837Z",
"updated_at": "2022-09-04T14:35:59.599867Z",
"structure_string": "Cu2 H24 N4 Cl8 O4\n1.0\n7.478141 0.000000 0.000000\n-0.000000 7.478141 0.000000\n0.000000 0.000000 7.861199\nCu H N Cl O\n2 24 4 8 4\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.075750 0.415290 0.174041 H\n0.924250 0.584710 0.174041 H\n0.575750 0.084710 0.674041 H\n0.424250 0.915290 0.674041 H\n0.924250 0.584710 0.825959 H\n0.424250 0.915290 0.325959 H\n0.575750 0.084710 0.325959 H\n0.415290 0.075750 0.174041 H\n0.584710 0.924250 0.174041 H\n0.084710 0.575750 0.674041 H\n0.915290 0.424250 0.674041 H\n0.075750 0.415290 0.825959 H\n0.415290 0.075750 0.825959 H\n0.915290 0.424250 0.325959 H\n0.084710 0.575750 0.325959 H\n0.077199 0.077199 0.322294 H\n0.922801 0.922801 0.322294 H\n0.422801 0.577199 0.822295 H\n0.577199 0.422801 0.822295 H\n0.922801 0.922801 0.677706 H\n0.077199 0.077199 0.677706 H\n0.577199 0.422801 0.177706 H\n0.422801 0.577199 0.177706 H\n0.584710 0.924250 0.825959 H\n0.500000 0.000000 0.250000 N\n0.000000 0.500000 0.750000 N\n0.500000 0.000000 0.750000 N\n0.000000 0.500000 0.250000 N\n0.280615 0.719384 0.500000 Cl\n0.719384 0.280615 0.500000 Cl\n0.219384 0.219384 0.000000 Cl\n0.780615 0.780615 0.000000 Cl\n0.279832 0.720168 0.000000 Cl\n0.720168 0.279832 0.000000 Cl\n0.220168 0.220168 0.500000 Cl\n0.779832 0.779832 0.500000 Cl\n0.500000 0.500000 0.748302 O\n0.500000 0.500000 0.251698 O\n0.000000 0.000000 0.751698 O\n0.000000 0.000000 0.248302 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
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"H",
"N",
"Cl",
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],
"chemical_system": "Cl-Cu-H-N-O",
"density": 2.096099832787508,
"density_atomic": 0.0955373522979661,
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"volume_molar": 6.303441130771431,
"formula_full": "Cu2 H24 N4 Cl8 O4",
"formula_reduced": "CuH12N2(Cl2O)2",
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"spacegroup": 136
},
{
"id": "jvasp-97508",
"created_at": "2022-09-04T14:36:04.098070Z",
"updated_at": "2022-09-04T14:36:04.098094Z",
"structure_string": "V6 Pb10 Cl2 O24\n1.0\n10.443239 0.000001 -0.000000\n-5.221620 9.044110 -0.000000\n0.000000 -0.000000 7.307624\nV Pb Cl O\n6 10 2 24\ndirect\n0.972165 0.589296 0.250000 V\n0.589296 0.617130 0.750000 V\n0.410704 0.382870 0.250000 V\n0.617130 0.027835 0.250000 V\n0.382870 0.972165 0.750000 V\n0.027835 0.410704 0.750000 V\n0.256797 0.018165 0.250000 Pb\n0.333333 0.666667 0.006903 Pb\n0.761368 0.743203 0.250000 Pb\n0.333333 0.666667 0.493097 Pb\n0.018165 0.761368 0.750000 Pb\n0.981835 0.238632 0.250000 Pb\n0.743203 0.981835 0.750000 Pb\n0.666667 0.333333 0.506903 Pb\n0.666667 0.333333 0.993096 Pb\n0.238632 0.256797 0.750000 Pb\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.395471 0.517377 0.750000 O\n0.732406 0.090363 0.061644 O\n0.517377 0.121906 0.250000 O\n0.909637 0.642043 0.061644 O\n0.878094 0.395471 0.250000 O\n0.267594 0.909637 0.938355 O\n0.732406 0.090363 0.438356 O\n0.090363 0.357957 0.938355 O\n0.498995 0.162319 0.750000 O\n0.837681 0.336676 0.750000 O\n0.501005 0.837681 0.250000 O\n0.090363 0.357957 0.561644 O\n0.482623 0.878094 0.750000 O\n0.357957 0.267594 0.061644 O\n0.663324 0.501005 0.750000 O\n0.604529 0.482623 0.250000 O\n0.162319 0.663324 0.250000 O\n0.336676 0.498995 0.250000 O\n0.267594 0.909637 0.561644 O\n0.642043 0.732406 0.938355 O\n0.121906 0.604529 0.750000 O\n0.642043 0.732406 0.561644 O\n0.909637 0.642043 0.438356 O\n0.357957 0.267594 0.438356 O\n",
"nsites": 42,
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"elements": [
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],
"chemical_system": "Cl-O-Pb-V",
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"density_atomic": 0.060851602526510944,
"volume": 690.2036800378766,
"volume_molar": 9.896437414900225,
"formula_full": "V6 Pb10 Cl2 O24",
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},
{
"id": "jvasp-101369",
"created_at": "2022-09-04T14:36:22.359018Z",
"updated_at": "2022-09-04T14:36:22.359042Z",
"structure_string": "Mn4 Si2 P8 O28\n1.0\n5.037461 0.000043 -0.000015\n-2.518946 8.331063 -2.016575\n0.000028 -0.010024 12.447651\nMn Si P O\n4 2 8 28\ndirect\n0.092221 0.491566 0.631280 Mn\n0.400814 0.491573 0.131276 Mn\n0.599930 0.507091 0.867870 Mn\n0.908537 0.507083 0.367883 Mn\n0.157813 0.999337 0.749589 Si\n0.842928 0.999323 0.249577 Si\n0.692828 0.730205 0.586639 P\n0.038825 0.730210 0.086634 P\n0.488337 0.240795 0.629541 P\n0.753859 0.240796 0.129550 P\n0.512437 0.757851 0.369617 P\n0.246866 0.757869 0.869615 P\n0.307941 0.268437 0.412523 P\n0.961894 0.268446 0.912526 P\n0.484039 0.275101 0.114310 O\n0.130788 0.818124 0.987241 O\n0.312001 0.180522 0.511915 O\n0.609420 0.621618 0.299641 O\n-0.012916 0.377039 0.199516 O\n0.391361 0.377039 0.699506 O\n0.013643 0.621635 0.799641 O\n0.033307 0.130816 0.826702 O\n0.792462 0.275102 0.614301 O\n0.901888 0.867822 0.672463 O\n0.967394 0.867831 0.172458 O\n0.098885 0.130817 0.326698 O\n0.779578 0.591204 0.046544 O\n0.187712 0.407443 0.452615 O\n0.221151 0.407446 0.952610 O\n0.813057 0.591197 0.546551 O\n0.282828 0.695168 0.132949 O\n0.586983 0.303477 0.366204 O\n0.717899 0.303492 0.866206 O\n0.413783 0.695168 0.632955 O\n0.869919 0.180538 0.011921 O\n0.688789 0.818112 0.487241 O\n0.387292 0.081697 0.672158 O\n0.304957 0.916985 0.827017 O\n0.613464 0.916959 0.327010 O\n0.695793 0.081684 0.172154 O\n0.516676 0.723555 0.884861 O\n0.208316 0.723535 0.384867 O\n",
"nsites": 42,
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"elements": [
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],
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"density_atomic": 0.08041430520536995,
"volume": 522.2951301106971,
"volume_molar": 7.488892361402695,
"formula_full": "Mn4 Si2 P8 O28",
"formula_reduced": "Mn2Si(P2O7)2",
"formula_anonymous": "AB2C4D14",
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},
{
"id": "jvasp-96829",
"created_at": "2022-09-04T14:36:30.979523Z",
"updated_at": "2022-09-04T14:36:30.979564Z",
"structure_string": "Si2 Ni4 P8 O28\n1.0\n4.884937 0.000000 0.000000\n-2.442468 8.231611 -2.030851\n0.000000 -0.036934 12.255196\nSi Ni P O\n2 4 8 28\ndirect\n0.671047 0.000000 0.750000 Si\n0.328954 0.000000 0.250000 Si\n0.400123 0.504594 0.370744 Ni\n0.895529 0.495406 0.129257 Ni\n0.104471 0.504595 0.870744 Ni\n0.599877 0.495406 0.629257 Ni\n0.002119 0.251797 0.634659 P\n0.805848 0.274047 0.414508 P\n-0.002119 0.748204 0.365341 P\n0.531800 0.725953 0.085492 P\n0.249678 0.251797 0.134659 P\n0.468201 0.274048 0.914508 P\n0.750322 0.748204 0.865341 P\n0.194153 0.725953 0.585492 P\n0.909829 0.694622 0.634941 O\n0.685824 0.714801 0.382439 O\n0.733983 0.416621 0.955542 O\n0.184905 0.809874 0.483495 O\n0.784794 0.694622 0.134941 O\n0.317362 0.583380 0.544459 O\n0.897985 0.389339 0.706425 O\n0.458012 0.867773 0.170100 O\n0.818373 0.912432 0.826257 O\n0.375031 0.190126 0.016506 O\n0.682638 0.416621 0.455542 O\n0.491354 0.389339 0.206425 O\n0.314176 0.285200 0.617562 O\n0.094059 0.912431 0.326257 O\n0.215206 0.305378 0.865060 O\n0.624969 0.809874 0.983495 O\n0.508646 0.610661 0.793575 O\n0.541989 0.132228 0.829900 O\n0.102015 0.610661 0.293575 O\n0.409761 0.867773 0.670100 O\n0.590240 0.132227 0.329900 O\n0.028977 0.714801 0.882439 O\n0.971024 0.285199 0.117561 O\n0.181628 0.087569 0.173743 O\n0.815096 0.190127 0.516506 O\n0.905942 0.087569 0.673743 O\n0.090172 0.305378 0.365060 O\n0.266017 0.583379 0.044459 O\n",
"nsites": 42,
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],
"chemical_system": "Ni-O-P-Si",
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"volume": 492.4260681784476,
"volume_molar": 7.060616896342783,
"formula_full": "Si2 Ni4 P8 O28",
"formula_reduced": "SiNi2(P2O7)2",
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},
{
"id": "jvasp-112210",
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