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{
"id": "jvasp-46920",
"created_at": "2022-09-04T14:38:01.807857Z",
"updated_at": "2022-09-04T14:38:01.807871Z",
"structure_string": "Li4 V2 O6 F2\n1.0\n5.010989 -0.026979 -0.009070\n-1.937450 4.788662 -0.049315\n-0.139462 -0.226766 5.710526\nLi V O F\n4 2 6 2\ndirect\n0.821223 0.474227 0.874602 Li\n0.763154 0.488040 0.377157 Li\n0.276981 0.526532 0.600047 Li\n0.233919 0.010761 0.376736 Li\n0.696460 0.925958 0.134819 V\n0.271384 0.071410 0.871935 V\n0.967405 0.783566 0.111770 O\n0.517805 0.220123 0.119133 O\n0.471364 0.254310 0.649855 O\n0.507846 0.754946 0.357600 O\n0.465658 0.783227 0.890147 O\n0.018742 0.217950 0.891826 O\n0.978230 0.240196 0.364760 F\n0.025108 0.744107 0.632840 F\n",
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{
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"updated_at": "2022-09-04T14:37:48.945010Z",
"structure_string": "Ba4 In2 Br2 O6\n1.0\n4.289246 -0.000000 -0.000000\n0.000000 4.289246 0.000000\n0.000000 0.000000 15.603923\nBa In Br O\n4 2 2 6\ndirect\n0.500000 0.000000 0.658137 Ba\n0.000000 0.500000 0.341863 Ba\n0.000000 0.500000 0.092741 Ba\n0.500000 0.000000 0.907259 Ba\n0.500000 0.000000 0.207386 In\n0.000000 0.500000 0.792613 In\n0.000000 0.500000 0.574417 Br\n0.500000 0.000000 0.425583 Br\n0.500000 0.500000 0.769388 O\n0.000000 0.000000 0.769388 O\n0.500000 0.500000 0.230612 O\n0.000000 0.500000 0.927650 O\n0.000000 0.000000 0.230612 O\n0.500000 0.000000 0.072350 O\n",
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"elements": [
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],
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"density_atomic": 0.04876770601270952,
"volume": 287.0752213842376,
"volume_molar": 12.348624227743148,
"formula_full": "Ba4 In2 Br2 O6",
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"formula_anonymous": "ABC2D3",
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{
"id": "jvasp-46901",
"created_at": "2022-09-04T14:38:00.619434Z",
"updated_at": "2022-09-04T14:38:00.619448Z",
"structure_string": "Li4 V2 O2 F6\n1.0\n4.816369 2.885201 -0.036934\n-4.816369 2.885201 0.036934\n-0.092551 0.000000 5.166363\nLi V O F\n4 2 2 6\ndirect\n0.343172 0.956781 0.759084 Li\n0.061048 0.656740 0.274920 Li\n0.956781 0.343172 0.740915 Li\n0.656740 0.061048 0.225080 Li\n0.612688 0.612688 0.750000 V\n0.350763 0.350763 0.250000 V\n0.295598 0.508592 0.939032 O\n0.508592 0.295598 0.560967 O\n0.735740 0.999165 0.885932 F\n0.994321 0.271415 0.388468 F\n0.479758 0.734218 0.423281 F\n0.734218 0.479758 0.076719 F\n0.999165 0.735740 0.614067 F\n0.271415 0.994321 0.111532 F\n",
"nsites": 14,
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"elements": [
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"volume": 143.56582630720757,
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},
{
"id": "jvasp-45779",
"created_at": "2022-09-04T14:38:00.261274Z",
"updated_at": "2022-09-04T14:38:00.261301Z",
"structure_string": "Li8 V4 O4 F12\n1.0\n0.000000 4.918869 -0.000302\n11.423305 0.000000 0.000000\n0.000000 -0.000344 -5.033124\nLi V O F\n8 4 4 12\ndirect\n0.000000 0.789216 0.000000 Li\n0.000000 0.654014 0.500000 Li\n0.000000 0.362916 0.000000 Li\n0.000000 0.222733 0.500000 Li\n0.500001 0.722726 0.499999 Li\n0.500000 0.289215 -0.000000 Li\n0.500001 0.154019 0.499999 Li\n0.500000 0.862910 -0.000000 Li\n0.000000 0.931518 0.500000 V\n0.000000 0.052971 0.000000 V\n0.500001 0.431521 0.499999 V\n0.500000 0.552973 -0.000000 V\n0.792281 0.938381 0.177817 O\n0.707724 0.438382 0.177812 O\n0.292277 0.438382 0.822187 O\n0.207720 0.938381 0.822182 O\n0.231549 0.062531 0.334697 F\n0.224852 0.803849 0.326358 F\n0.219694 0.188555 0.818262 F\n0.280307 0.688552 0.818263 F\n0.275153 0.303850 0.326353 F\n0.268450 0.562529 0.334701 F\n0.731551 0.562529 0.665297 F\n0.719694 0.688552 0.181736 F\n0.724848 0.303850 0.673646 F\n0.775149 0.803849 0.673641 F\n0.780307 0.188555 0.181737 F\n0.768452 0.062531 0.665302 F\n",
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{
"id": "jvasp-30084",
"created_at": "2022-09-04T14:38:01.087327Z",
"updated_at": "2022-09-04T14:38:01.087351Z",
"structure_string": "Sn4 H4 C8 O12\n1.0\n5.426672 3.957825 -3.282686\n-5.426672 3.957825 3.282686\n0.090097 0.000000 8.269730\nSn H C O\n4 4 8 12\ndirect\n0.806613 0.193386 0.158124 Sn\n0.193386 0.806613 0.841876 Sn\n0.712529 0.712529 -0.000000 Sn\n0.287470 0.287470 -0.000000 Sn\n0.986774 0.221812 0.544314 H\n0.778187 0.013224 0.544314 H\n0.013225 0.778187 0.455687 H\n0.221812 0.986774 0.455687 H\n0.521960 0.292530 0.472680 C\n0.707469 0.478039 0.472680 C\n0.292530 0.521960 0.527321 C\n0.478039 0.707469 0.527321 C\n0.776259 0.408610 0.679048 C\n0.408610 0.776259 0.320952 C\n0.223740 0.591388 0.320952 C\n0.591389 0.223739 0.679048 C\n0.616998 0.383001 0.046478 O\n0.070160 0.527303 0.191398 O\n0.472696 0.929839 0.191398 O\n0.929839 0.472696 0.808602 O\n0.527303 0.070160 0.808602 O\n0.219047 0.364825 0.650159 O\n0.635174 0.780952 0.650159 O\n0.780953 0.635174 0.349841 O\n0.364825 0.219046 0.349841 O\n0.846044 0.153955 0.465501 O\n0.153956 0.846043 0.534500 O\n0.383001 0.616997 0.953523 O\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "Sn4 H4 C8 O12",
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"spacegroup": 12
},
{
"id": "jvasp-40708",
"created_at": "2022-09-04T14:37:59.471766Z",
"updated_at": "2022-09-04T14:37:59.471787Z",
"structure_string": "Li4 Mn2 O2 F6\n1.0\n-3.769519 4.221466 0.156608\n3.769519 0.156608 4.221466\n3.884179 4.334590 0.043484\nLi Mn O F\n4 2 2 6\ndirect\n0.481766 0.991767 0.496879 Li\n0.483839 0.493778 0.522385 Li\n0.897239 0.749774 0.852989 Li\n0.011354 0.521356 0.496879 Li\n0.514661 0.980935 0.004407 Mn\n0.044067 0.273985 0.181949 Mn\n0.714469 0.958397 0.236159 O\n0.305445 0.549372 0.236159 O\n0.791354 0.031226 0.677420 F\n0.813005 0.460839 0.226156 F\n0.712231 0.442363 0.762487 F\n0.295149 0.025282 0.762487 F\n0.210664 0.999626 0.289712 F\n0.224762 0.521303 0.753936 F\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "F-Li-Mn-O",
"density": 3.3655451291873293,
"density_atomic": 0.10004220365228615,
"volume": 139.94093981235562,
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"formula_full": "Li4 Mn2 O2 F6",
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{
"id": "jvasp-57080",
"created_at": "2022-09-04T14:37:49.952326Z",
"updated_at": "2022-09-04T14:37:49.952346Z",
"structure_string": "K8 Na4 Tl4 O12\n1.0\n0.000000 6.327860 0.054475\n6.983885 0.000000 0.000000\n0.000000 -1.175811 -12.038392\nK Na Tl O\n8 4 4 12\ndirect\n0.573843 0.165865 0.141121 K\n0.929194 0.643202 0.860046 K\n0.070806 0.143201 0.639953 K\n0.573843 0.334135 0.641121 K\n0.426157 0.665865 0.358878 K\n0.070806 0.356799 0.139953 K\n0.426157 0.834136 0.858878 K\n0.929194 0.856799 0.360046 K\n0.361628 0.125156 0.412402 Na\n0.638371 0.874845 0.587597 Na\n0.638371 0.625156 0.087597 Na\n0.361629 0.374845 0.912402 Na\n0.857068 0.368565 0.406354 Tl\n0.857068 0.131435 0.906354 Tl\n0.142932 0.868565 0.093646 Tl\n0.142932 0.631436 0.593645 Tl\n0.242631 0.492061 0.746075 O\n0.722755 0.115726 0.468401 O\n0.722755 0.384275 0.968401 O\n0.277245 0.615726 0.031599 O\n0.794207 0.900111 0.035865 O\n0.205793 0.099890 0.964134 O\n0.205793 0.400110 0.464134 O\n0.242631 0.007939 0.246075 O\n0.757369 0.507939 0.253925 O\n0.757369 0.992062 0.753924 O\n0.277245 0.884275 0.531599 O\n0.794207 0.599890 0.535865 O\n",
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"formula_full": "K8 Na4 Tl4 O12",
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{
"id": "jvasp-111001",
"created_at": "2022-09-04T14:38:36.164038Z",
"updated_at": "2022-09-04T14:38:36.164065Z",
"structure_string": "Sr2 Ni1 O3 F1\n1.0\n3.662350 0.045268 -6.109430\n-0.241865 3.654635 -6.109430\n-0.041850 -0.045268 7.122934\nSr Ni O F\n2 1 3 1\ndirect\n0.634449 0.634449 -0.000001 Sr\n0.361376 0.361376 -0.000001 Sr\n0.977288 0.977288 -0.000002 Ni\n0.502804 0.002804 0.500000 O\n0.002803 0.502803 0.499998 O\n0.827808 0.827809 -0.000001 O\n0.175967 0.175967 -0.000000 F\n",
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},
{
"id": "jvasp-54593",
"created_at": "2022-09-04T14:38:36.788773Z",
"updated_at": "2022-09-04T14:38:36.788800Z",
"structure_string": "K8 Rb4 Bi4 Se12\n1.0\n9.863491 0.000000 0.000000\n0.000000 9.863491 0.000000\n-0.000000 -0.000000 9.863491\nK Rb Bi Se\n8 4 4 12\ndirect\n0.178953 0.678953 0.821047 K\n0.678953 0.821047 0.178953 K\n0.821047 0.178953 0.678953 K\n0.321047 0.321047 0.321047 K\n0.685693 0.185693 0.314307 K\n0.185693 0.314307 0.685693 K\n0.314307 0.685693 0.185693 K\n0.814307 0.814307 0.814307 K\n0.928810 0.428810 0.071190 Rb\n0.428810 0.071190 0.928810 Rb\n0.071190 0.928810 0.428810 Rb\n0.571190 0.571190 0.571190 Rb\n0.035814 0.035814 0.035814 Bi\n0.535814 0.464186 0.964186 Bi\n0.964186 0.535814 0.464186 Bi\n0.464186 0.964186 0.535814 Bi\n0.001655 0.773066 0.108013 Se\n0.891987 0.501655 0.726934 Se\n0.273066 0.391987 0.998345 Se\n0.501655 0.726934 0.891987 Se\n0.391987 0.998345 0.273066 Se\n0.773066 0.108013 0.001655 Se\n0.998345 0.273066 0.391987 Se\n0.108013 0.001655 0.773066 Se\n0.726934 0.891987 0.501655 Se\n0.498345 0.226934 0.608013 Se\n0.608013 0.498345 0.226934 Se\n0.226934 0.608013 0.498345 Se\n",
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"elements": [
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],
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"volume": 959.6037974072011,
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"formula_full": "K8 Rb4 Bi4 Se12",
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"spacegroup": 198
},
{
"id": "jvasp-113184",
"created_at": "2022-09-04T14:38:46.190741Z",
"updated_at": "2022-09-04T14:38:46.190758Z",
"structure_string": "Sr4 Mn2 Cl2 O6\n1.0\n3.896024 0.000318 0.000000\n-0.000306 3.896024 -0.000002\n-0.000007 0.000001 14.507037\nSr Mn Cl O\n4 2 2 6\ndirect\n0.250000 0.250000 0.094243 Sr\n0.749998 0.749999 0.905757 Sr\n0.250000 0.250000 0.344117 Sr\n0.749997 0.749999 0.655884 Sr\n0.749999 0.750000 0.210432 Mn\n0.249999 0.249999 0.789566 Mn\n0.749998 0.750000 0.426064 Cl\n0.249998 0.249999 0.573936 Cl\n0.749999 0.250000 0.229842 O\n0.249999 0.750000 0.229842 O\n0.249998 0.749999 0.770159 O\n0.749998 0.250000 0.770158 O\n0.749998 0.750000 0.075355 O\n0.249999 0.249999 0.924647 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.73013653901942,
"density_atomic": 0.06357788363545856,
"volume": 220.20235968018193,
"volume_molar": 9.472068611987172,
"formula_full": "Sr4 Mn2 Cl2 O6",
"formula_reduced": "Sr2MnClO3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 129
},
{
"id": "jvasp-112435",
"created_at": "2022-09-04T14:38:40.434478Z",
"updated_at": "2022-09-04T14:38:40.434497Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n7.083596 0.014175 -3.215927\n-1.529904 5.290591 -5.494431\n0.073216 -0.014175 7.779085\nLi Mn O F\n4 8 12 4\ndirect\n0.275557 0.375140 0.900416 Li\n0.525278 0.624859 0.900416 Li\n0.978037 0.870090 0.107947 Li\n0.237857 0.129910 0.107946 Li\n0.025251 0.499999 0.525250 Mn\n0.869425 0.378715 0.005766 Mn\n0.869426 0.863659 0.490710 Mn\n0.627052 0.136342 0.005766 Mn\n0.739593 0.250266 0.489325 Mn\n0.239059 0.749733 0.489325 Mn\n0.475392 -0.000000 0.475391 Mn\n0.627052 0.621285 0.490710 Mn\n0.735547 0.500000 0.235546 O\n0.102398 0.840271 0.695118 O\n0.854848 0.592722 0.695119 O\n0.102397 0.407278 0.262125 O\n0.854848 0.159729 0.262126 O\n0.509137 0.266231 0.242905 O\n0.648154 0.911452 0.305881 O\n0.755277 -0.000000 0.755276 O\n0.648154 0.342272 0.736701 O\n0.394430 0.088548 0.736701 O\n0.394430 0.657728 0.305881 O\n0.976675 0.733769 0.242905 O\n0.011961 0.246245 0.765714 F\n0.267188 0.499999 0.767187 F\n0.519469 0.753754 0.765714 F\n0.236130 -0.000000 0.236130 F\n",
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],
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"formula_full": "Li4 Mn8 O12 F4",
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{
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"created_at": "2022-09-04T14:38:48.847509Z",
"updated_at": "2022-09-04T14:38:48.847526Z",
"structure_string": "Na2 V2 H4 I4 O18\n1.0\n5.120652 0.000000 0.000000\n-0.000000 8.400385 3.231343\n-0.000000 0.080014 9.081694\nNa V H I O\n2 2 4 4 18\ndirect\n0.745293 0.038879 0.181373 Na\n0.245293 0.961120 0.818626 Na\n0.723376 0.726881 0.118213 V\n0.223377 0.273118 0.881786 V\n0.038239 0.117330 0.421021 H\n0.538238 0.882669 0.578978 H\n0.221054 0.030781 0.337003 H\n0.721054 0.969218 0.662996 H\n0.806333 0.325389 0.559933 I\n0.306333 0.674610 0.440067 I\n0.887435 0.624742 0.811034 I\n0.387435 0.375257 0.188965 I\n0.444174 0.218160 0.776122 O\n0.944174 0.781839 0.223877 O\n0.038598 0.116213 0.967526 O\n0.538598 0.883786 0.032473 O\n0.981467 0.393757 0.713528 O\n0.481467 0.606242 0.286472 O\n0.941953 0.122609 0.618179 O\n0.441953 0.877390 0.381820 O\n0.652607 0.523053 0.077477 O\n0.548515 0.572380 0.591726 O\n0.091485 0.750499 0.649047 O\n0.591485 0.249500 0.350952 O\n0.152607 0.476946 0.922522 O\n0.088889 0.118331 0.315199 O\n0.959709 0.744399 0.939271 O\n0.459709 0.255600 0.060728 O\n0.048516 0.427619 0.408273 O\n0.588889 0.881668 0.684801 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Na",
"V",
"H",
"I",
"O"
],
"chemical_system": "H-I-Na-O-V",
"density": 4.0412153406256985,
"density_atomic": 0.07705561653572346,
"volume": 389.329179996786,
"volume_molar": 7.815317079720073,
"formula_full": "Na2 V2 H4 I4 O18",
"formula_reduced": "NaVH2I2O9",
"formula_anonymous": "ABC2D2E9",
"energy_above_hull": 2.3919884833333334,
"spacegroup": 4
}
]
}