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{
"id": "jvasp-101977",
"created_at": "2022-09-04T14:37:51.074103Z",
"updated_at": "2022-09-04T14:37:51.074120Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.977387 -0.073103 -0.193621\n-0.907975 4.232406 -0.080124\n-0.199501 0.042410 12.963957\nH Pb C O\n12 1 8 4\ndirect\n0.492461 0.221651 0.544822 H\n0.056109 0.129802 0.577075 H\n0.028759 0.148230 0.163149 H\n0.599813 0.080143 0.200528 H\n0.403367 0.705009 0.453029 H\n0.256245 0.180788 0.353365 H\n0.173917 0.672430 0.261871 H\n0.747195 0.604318 0.300194 H\n0.947298 0.655253 0.076474 H\n0.510986 0.563634 0.108758 H\n0.974394 0.636731 0.490386 H\n0.829489 0.112573 0.391663 H\n0.001636 0.892598 0.826785 Pb\n0.380417 0.528910 0.659790 C\n0.273819 0.326969 0.562037 C\n0.177921 0.515795 0.469693 C\n0.052775 0.303018 0.373485 C\n0.950604 0.482030 0.280062 C\n0.825331 0.269273 0.183857 C\n0.729510 0.458177 0.091523 C\n0.622712 0.256295 0.993769 C\n0.229462 0.439423 0.743080 O\n0.611096 0.784032 0.657892 O\n0.773438 0.345824 0.910446 O\n0.392057 0.001160 -0.004308 O\n",
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{
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"structure_string": "Li8 Mn1 O5 F1\n1.0\n5.261840 0.009645 -0.006318\n-2.137986 4.819287 0.009325\n-2.484537 -1.189485 5.063509\nLi Mn O F\n8 1 5 1\ndirect\n0.243442 0.470970 0.359016 Li\n0.122575 0.229395 0.653989 Li\n0.406001 0.886085 0.643481 Li\n0.710059 0.359517 0.008161 Li\n0.318639 0.674875 0.975808 Li\n0.578462 0.097769 0.347622 Li\n0.901859 0.795154 0.369414 Li\n0.757486 0.520037 0.653313 Li\n0.955631 0.966269 0.977690 Mn\n0.491964 0.577607 0.759280 O\n0.870227 0.108804 0.236722 O\n0.167683 0.777052 0.232434 O\n0.813148 0.204505 0.752879 O\n0.114778 0.885947 0.753918 O\n0.548041 0.446022 0.276277 F\n",
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"formula_full": "Li8 Mn1 O5 F1",
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{
"id": "jvasp-38005",
"created_at": "2022-09-04T14:38:01.669860Z",
"updated_at": "2022-09-04T14:38:01.669892Z",
"structure_string": "Li6 P1 S5 Cl1\n1.0\n5.082268 5.082268 -0.000000\n5.082268 0.000000 -5.082268\n-0.000000 5.082268 -5.082268\nLi P S Cl\n6 1 5 1\ndirect\n0.023173 0.476827 0.023173 Li\n0.476827 0.023173 0.476827 Li\n0.023173 0.476827 0.476827 Li\n0.476827 0.023173 0.023173 Li\n0.023173 0.023173 0.476827 Li\n0.476827 0.476827 0.023173 Li\n0.500000 0.500000 0.500000 P\n0.616944 0.616944 0.149168 S\n0.616944 0.149168 0.616944 S\n0.149168 0.616944 0.616944 S\n0.616944 0.616944 0.616944 S\n0.250000 0.250000 0.250000 S\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 13,
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"elements": [
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"density_atomic": 0.049515442961040185,
"volume": 262.5443542982879,
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"formula_full": "Li6 P1 S5 Cl1",
"formula_reduced": "Li6PS5Cl",
"formula_anonymous": "ABC5D6",
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},
{
"id": "jvasp-59579",
"created_at": "2022-09-04T14:37:55.757889Z",
"updated_at": "2022-09-04T14:37:55.757918Z",
"structure_string": "Sr2 Fe1 Mo1 O6\n1.0\n4.756993 -0.000000 -2.740285\n-1.578552 4.487444 -2.740285\n-0.005333 -0.007529 5.489832\nSr Fe Mo O\n2 1 1 6\ndirect\n0.250000 0.749999 0.500001 Sr\n0.750000 0.250000 0.500001 Sr\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000002 Mo\n0.750483 0.750483 1.000000 O\n0.249516 0.750483 0.000002 O\n0.750484 0.249516 0.000002 O\n0.249515 0.249515 0.999999 O\n0.249516 0.249515 0.499031 O\n0.750485 0.750485 0.500972 O\n",
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"volume": 116.99372297448869,
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"formula_full": "Sr2 Fe1 Mo1 O6",
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{
"id": "jvasp-21138",
"created_at": "2022-09-04T14:37:43.362745Z",
"updated_at": "2022-09-04T14:37:43.362764Z",
"structure_string": "Li4 Ti4 As4 O20\n1.0\n6.661844 -0.000000 0.000000\n-0.000000 7.500534 0.000000\n0.000000 0.000000 7.554462\nLi Ti As O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.750000 0.225315 0.337523 Ti\n0.250000 0.774685 0.662477 Ti\n0.250000 0.725315 0.162477 Ti\n0.750000 0.274685 0.837523 Ti\n0.250000 0.367518 0.872842 As\n0.750000 0.632482 0.127157 As\n0.250000 0.132482 0.372843 As\n0.750000 0.867518 0.627157 As\n0.250000 0.667560 0.384920 O\n0.750000 0.511034 0.934728 O\n0.250000 0.488965 0.065272 O\n0.750000 0.502406 0.314869 O\n0.250000 0.497593 0.685131 O\n0.250000 0.002406 0.185131 O\n0.750000 -0.002406 0.814869 O\n0.750000 0.332440 0.615080 O\n0.250000 0.832439 0.884920 O\n0.455286 0.268339 0.374261 O\n0.455286 0.231660 0.874261 O\n0.955285 0.768339 0.125739 O\n0.544714 0.731660 0.625738 O\n0.044714 0.268339 0.374261 O\n0.750000 0.988965 0.434728 O\n0.044714 0.231660 0.874261 O\n0.544714 0.768339 0.125739 O\n0.955285 0.731660 0.625738 O\n0.750000 0.167560 0.115080 O\n0.250000 0.011035 0.565272 O\n",
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"formula_full": "Li4 Ti4 As4 O20",
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},
{
"id": "jvasp-26379",
"created_at": "2022-09-04T14:37:38.858187Z",
"updated_at": "2022-09-04T14:37:38.858198Z",
"structure_string": "Ba1 Be1 Si1 O4\n1.0\n4.397436 0.011378 2.480141\n1.447071 4.275221 2.495605\n-0.042806 -0.043090 5.157090\nBa Be Si O\n1 1 1 4\ndirect\n0.033835 0.980266 0.980263 Ba\n0.263230 0.252869 0.252870 Be\n0.514356 0.501534 0.501532 Si\n0.447139 0.376504 0.878875 O\n0.887055 0.322863 0.322866 O\n0.447145 0.878876 0.376503 O\n0.267938 0.436089 0.436088 O\n",
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"volume": 97.63933360771354,
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"formula_full": "Ba1 Be1 Si1 O4",
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},
{
"id": "jvasp-106226",
"created_at": "2022-09-04T14:37:47.315654Z",
"updated_at": "2022-09-04T14:37:47.315676Z",
"structure_string": "K2 Rb1 Ce1 Cl6\n1.0\n7.062406 0.000000 4.077482\n2.354135 6.658500 4.077482\n-0.000000 -0.000000 8.154963\nK Rb Ce Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ce\n0.763490 0.236511 0.236509 Cl\n0.236511 0.236510 0.763489 Cl\n0.236510 0.763489 0.763489 Cl\n0.236510 0.763489 0.236511 Cl\n0.763490 0.236510 0.763489 Cl\n0.763490 0.763489 0.236509 Cl\n",
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{
"id": "jvasp-33719",
"created_at": "2022-09-04T14:38:00.979688Z",
"updated_at": "2022-09-04T14:38:00.979732Z",
"structure_string": "P2 H12 N2 O4\n1.0\n3.711080 5.786280 0.000000\n-3.711080 5.786280 0.000000\n0.000000 -0.000000 3.891292\nP H N O\n2 12 2 4\ndirect\n0.250000 0.250000 0.065846 P\n0.750000 0.750000 0.934153 P\n0.780274 0.115242 0.345581 H\n0.884758 0.219726 0.654418 H\n0.615242 0.280274 0.654418 H\n0.719726 0.384758 0.345581 H\n0.400395 0.099605 0.291298 H\n0.900395 0.599605 0.708702 H\n0.099605 0.400395 0.291298 H\n0.280274 0.615242 0.654418 H\n0.384758 0.719726 0.345581 H\n0.219726 0.884758 0.654418 H\n0.115242 0.780274 0.345581 H\n0.599605 0.900395 0.708702 H\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n0.363505 0.363505 0.867960 O\n0.136494 0.136494 0.867960 O\n0.863505 0.863505 0.132040 O\n0.636494 0.636494 0.132040 O\n",
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"formula_full": "P2 H12 N2 O4",
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},
{
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"created_at": "2022-09-04T14:38:04.117107Z",
"updated_at": "2022-09-04T14:38:04.117132Z",
"structure_string": "Li3 Fe2 Ni2 O8\n1.0\n5.588299 0.007087 0.014548\n-0.007050 5.733389 -0.041048\n-2.774511 -2.840199 4.184370\nLi Fe Ni O\n3 2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 -0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.709348 0.226040 0.452140 O\n0.255917 0.779120 0.006689 O\n0.243703 0.231296 0.462600 O\n0.744079 0.772421 0.993288 O\n0.255921 0.227580 0.006712 O\n0.756298 0.768704 0.537400 O\n0.744083 0.220880 -0.006689 O\n0.290653 0.773961 0.547860 O\n",
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{
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"created_at": "2022-09-04T14:37:39.524162Z",
"updated_at": "2022-09-04T14:37:39.524177Z",
"structure_string": "Ba4 Si4 Cu2 O14\n1.0\n6.652038 0.137857 -1.528836\n-1.856503 6.389211 -1.528836\n0.021250 0.028922 8.601594\nBa Si Cu O\n4 4 2 14\ndirect\n0.186920 0.269881 0.971445 Ba\n0.269882 0.186920 0.471445 Ba\n0.730119 0.813080 0.528553 Ba\n0.813081 0.730119 0.028554 Ba\n0.385786 0.841399 0.140883 Si\n0.614215 0.158600 0.859115 Si\n0.158601 0.614215 0.359116 Si\n0.841400 0.385785 0.640883 Si\n0.739002 0.260999 0.249999 Cu\n0.260999 0.739001 0.749999 Cu\n0.031612 0.372564 0.257467 O\n0.968388 0.627435 0.742532 O\n0.308961 0.618447 0.538444 O\n0.670099 0.329902 0.749999 O\n0.016117 0.777636 0.364981 O\n0.381553 0.691039 0.961554 O\n0.627436 0.968388 0.242532 O\n0.691040 0.381553 0.461555 O\n0.329902 0.670098 0.249999 O\n0.983884 0.222364 0.635018 O\n0.777637 0.016117 0.864981 O\n0.372565 0.031612 0.757467 O\n0.222364 0.983883 0.135018 O\n0.618448 0.308961 0.038444 O\n",
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{
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"created_at": "2022-09-04T14:38:01.709905Z",
"updated_at": "2022-09-04T14:38:01.709930Z",
"structure_string": "Mg4 Bi2 As2 O12\n1.0\n5.457287 0.000000 0.000000\n-0.000000 6.695514 -3.005195\n0.000000 -0.034796 7.338930\nMg Bi As O\n4 2 2 12\ndirect\n0.250000 0.286247 0.104448 Mg\n0.750000 0.104448 0.286247 Mg\n0.250000 0.895551 0.713752 Mg\n0.750000 0.713752 0.895551 Mg\n0.250000 0.404988 0.595011 Bi\n0.750000 0.595011 0.404988 Bi\n0.250000 0.802418 0.197581 As\n0.750000 0.197581 0.802418 As\n0.492650 0.116431 0.883568 O\n0.500000 0.329044 0.329044 O\n0.750000 0.093414 0.548809 O\n0.500000 0.670955 0.670955 O\n0.000000 0.329044 0.329044 O\n0.250000 0.548809 0.093414 O\n0.250000 0.906585 0.451190 O\n0.000000 0.670955 0.670955 O\n0.992651 0.883568 0.116431 O\n0.007350 0.116431 0.883568 O\n0.507350 0.883568 0.116431 O\n0.750000 0.451190 0.906585 O\n",
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"volume": 267.58900782874474,
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"formula_full": "Mg4 Bi2 As2 O12",
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{
"id": "jvasp-10723",
"created_at": "2022-09-04T14:38:03.810526Z",
"updated_at": "2022-09-04T14:38:03.810550Z",
"structure_string": "Ca2 C4 S4 N4\n1.0\n5.802483 0.029833 0.076542\n2.249011 5.348986 0.076542\n0.006243 0.004171 7.705466\nCa C S N\n2 4 4 4\ndirect\n0.413714 0.586285 0.750000 Ca\n0.586285 0.413715 0.250000 Ca\n0.747539 0.017607 0.899365 C\n0.017607 0.747540 0.399364 C\n0.252460 0.982393 0.100635 C\n0.982392 0.252460 0.600635 C\n0.860228 0.734331 0.826936 S\n0.265669 0.139771 0.673064 S\n0.139770 0.265669 0.173064 S\n0.734330 0.860230 0.326936 S\n0.659222 0.226972 0.950639 N\n0.226972 0.659223 0.450638 N\n0.773027 0.340777 0.549362 N\n0.340777 0.773028 0.049361 N\n",
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],
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}
]
}