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{
"id": "jvasp-117035",
"created_at": "2022-09-04T14:38:47.805552Z",
"updated_at": "2022-09-04T14:38:47.805570Z",
"structure_string": "Ba2 Sr2 Mg2 Si4 O14\n1.0\n8.155322 -0.000000 0.000000\n0.000000 5.298872 0.089848\n-0.000000 -0.006828 8.161398\nBa Sr Mg Si O\n2 2 2 4 14\ndirect\n0.166536 0.487531 0.088912 Ba\n0.666536 0.512468 0.911088 Ba\n0.833375 0.495831 0.416141 Sr\n0.333375 0.504168 0.583860 Sr\n0.500232 0.997891 0.252667 Mg\n0.000232 0.002108 0.747333 Mg\n0.637837 0.054991 0.600492 Si\n0.137837 0.945008 0.399508 Si\n0.361564 0.043472 0.876397 Si\n0.861564 0.956528 0.123604 Si\n0.139428 0.250273 0.405131 O\n0.639428 0.749726 0.594869 O\n0.809534 0.188541 0.661166 O\n0.309534 0.811458 0.338835 O\n0.193348 0.190515 0.818508 O\n0.693348 0.809484 0.181493 O\n0.499533 0.151982 0.739283 O\n0.422601 0.164866 0.050398 O\n0.077996 0.793609 0.566730 O\n0.577995 0.206390 0.433271 O\n0.358015 0.738374 0.871835 O\n0.999532 0.848017 0.260718 O\n0.922601 0.835133 0.949603 O\n0.858015 0.261625 0.128165 O\n",
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{
"id": "jvasp-112641",
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"updated_at": "2022-09-04T14:38:42.980924Z",
"structure_string": "Sr4 Mn2 Cu3 Se4 O4\n1.0\n9.428365 -0.026546 0.000000\n-7.664692 5.490653 0.000000\n-0.000000 -0.000000 5.741074\nSr Mn Cu Se O\n4 2 3 4 4\ndirect\n0.406302 0.096346 0.748847 Sr\n0.903653 0.593697 0.251152 Sr\n0.096346 0.406301 0.251152 Sr\n0.593698 0.903652 0.748847 Sr\n0.500000 -0.000000 0.250270 Mn\n-0.000000 0.500000 0.749729 Mn\n0.500000 0.499999 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.499999 0.500000 Cu\n0.165012 0.329059 0.753044 Se\n0.670940 0.834987 0.246956 Se\n0.329059 0.165012 0.246956 Se\n0.834988 0.670940 0.753044 Se\n0.751369 0.248630 0.500000 O\n0.248630 0.751369 0.500000 O\n0.749721 0.250278 -0.000000 O\n0.250278 0.749721 -0.000000 O\n",
"nsites": 17,
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"density_atomic": 0.05742562001170393,
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"volume_molar": 10.486853705319378,
"formula_full": "Sr4 Mn2 Cu3 Se4 O4",
"formula_reduced": "Sr4Mn2Cu3(SeO)4",
"formula_anonymous": "A2B3C4D4E4",
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},
{
"id": "jvasp-44509",
"created_at": "2022-09-04T14:38:35.350693Z",
"updated_at": "2022-09-04T14:38:35.350710Z",
"structure_string": "Li4 Fe2 Sn2 P4 O16\n1.0\n0.000000 4.818152 0.405264\n5.887774 0.000000 0.000000\n0.000000 -1.038612 -12.029908\nLi Fe Sn P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n-0.052799 0.750000 0.313138 Fe\n0.052799 0.250000 0.686862 Fe\n0.440885 0.250000 0.216355 Sn\n0.559115 0.750000 0.783646 Sn\n0.406533 0.250000 0.898551 P\n0.942417 0.750000 0.579987 P\n0.057583 0.250000 0.420014 P\n0.593467 0.750000 0.101450 P\n0.272856 0.042732 0.823942 O\n0.272856 0.457267 0.823942 O\n0.833613 0.534863 0.635545 O\n0.833613 0.965136 0.635545 O\n0.263852 0.750000 0.589842 O\n0.225998 0.250000 0.542492 O\n0.774002 0.750000 0.457509 O\n0.274315 0.750000 0.082417 O\n0.166387 0.034863 0.364455 O\n0.166387 0.465137 0.364455 O\n0.727144 0.542732 0.176058 O\n0.727144 0.957267 0.176058 O\n0.725685 0.250000 0.917584 O\n0.284684 0.250000 0.008803 O\n0.736148 0.250000 0.410158 O\n0.715316 0.750000 0.991197 O\n",
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"formula_full": "Li4 Fe2 Sn2 P4 O16",
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{
"id": "jvasp-112055",
"created_at": "2022-09-04T14:38:43.039837Z",
"updated_at": "2022-09-04T14:38:43.039857Z",
"structure_string": "H14 C22 S2 N2 O2\n1.0\n3.816128 -0.006858 0.305261\n0.562246 9.661233 3.580738\n0.009086 0.033981 11.075707\nH C S N O\n14 22 2 2 2\ndirect\n0.178533 0.227534 0.666049 H\n0.103380 0.832839 0.432324 H\n0.624469 0.082110 0.723569 H\n0.625694 0.582376 0.723478 H\n0.542484 0.186216 0.492372 H\n0.543803 0.686479 0.492279 H\n0.930090 0.644470 0.891256 H\n0.102098 0.332549 0.432397 H\n0.507321 0.370559 0.057361 H\n0.507096 0.870467 0.057354 H\n0.458518 0.274413 0.306746 H\n0.458068 0.774265 0.306733 H\n0.179644 0.727760 0.665980 H\n0.929822 0.144497 0.891260 H\n0.914094 0.899584 0.711494 C\n0.825103 0.519883 0.441816 C\n0.825132 0.019916 0.441822 C\n0.962118 0.358144 0.852213 C\n0.040177 0.828684 0.628344 C\n0.039611 0.328568 0.628377 C\n0.998068 0.388613 0.495745 C\n0.998700 0.888763 0.495711 C\n0.914167 0.399601 0.711487 C\n0.962021 0.858133 0.852220 C\n0.683446 0.085984 0.528402 C\n0.792441 0.593645 0.304189 C\n0.730308 0.028311 0.658759 C\n0.730985 0.528452 0.658708 C\n0.792533 0.093705 0.304196 C\n0.842637 0.189029 0.062627 C\n0.842656 0.688990 0.062624 C\n0.611186 0.220364 0.250321 C\n0.610975 0.720275 0.250311 C\n0.636455 0.273788 0.115201 C\n0.636317 0.773717 0.115192 C\n0.684112 0.586113 0.528352 C\n0.999054 0.539949 0.181802 S\n0.998980 0.039972 0.181805 S\n0.929389 0.221569 0.930042 N\n0.929487 0.721547 0.930042 N\n0.003414 0.450188 0.898188 O\n0.003092 0.950197 0.898195 O\n",
"nsites": 42,
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"elements": [
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],
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"density_atomic": 0.1029659319089469,
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"formula_full": "H14 C22 S2 N2 O2",
"formula_reduced": "H7C11SNO",
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},
{
"id": "jvasp-113226",
"created_at": "2022-09-04T14:38:48.294703Z",
"updated_at": "2022-09-04T14:38:48.294735Z",
"structure_string": "Li4 Cr2 P4 H3 O16\n1.0\n4.867442 0.018344 0.150473\n1.838870 7.350657 0.069131\n-0.009702 -0.021248 8.196049\nLi Cr P H O\n4 2 4 3 16\ndirect\n0.119677 0.324919 0.346412 Li\n0.391840 0.151069 0.875489 Li\n0.598380 0.839511 0.119761 Li\n0.887819 0.680277 0.642184 Li\n0.006501 0.500903 0.994262 Cr\n0.494854 0.002428 0.496650 Cr\n0.631392 0.240823 0.152670 P\n0.879208 0.251358 0.668288 P\n0.112660 0.746625 0.328884 P\n0.374429 0.766148 0.842751 P\n0.965726 0.012137 0.009974 H\n0.444207 0.513648 0.428223 H\n0.536409 0.498645 0.654454 H\n0.655219 0.143477 0.691710 O\n0.855348 0.350456 0.173579 O\n0.716721 0.451354 0.592483 O\n0.626739 0.657399 0.941471 O\n0.480616 0.811938 0.671303 O\n0.757238 0.053406 0.060199 O\n0.351639 0.842970 0.308612 O\n0.991241 0.700329 0.169917 O\n0.517925 0.192578 0.319720 O\n0.389829 0.340907 0.044721 O\n0.236962 0.549063 0.416437 O\n0.166142 0.642645 0.814584 O\n0.006710 0.296061 0.825979 O\n0.103242 0.175454 0.535206 O\n0.246780 0.941602 0.940185 O\n0.883430 0.839961 0.453786 O\n",
"nsites": 29,
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{
"id": "jvasp-112089",
"created_at": "2022-09-04T14:38:44.392384Z",
"updated_at": "2022-09-04T14:38:44.392413Z",
"structure_string": "H6 C6 S2 N2 O2\n1.0\n4.418654 -0.233889 2.088257\n-0.014597 6.193485 2.486530\n0.080037 -0.147670 7.073518\nH C S N O\n6 6 2 2 2\ndirect\n0.531838 0.160365 0.015157 H\n0.537657 0.253884 0.579811 H\n0.598977 0.435653 0.869710 H\n0.531801 0.660365 0.515153 H\n0.537621 0.753879 0.079807 H\n0.598941 0.935654 0.369707 H\n0.127895 0.254869 0.846178 C\n0.127857 0.754878 0.346170 C\n0.618531 0.778790 0.344942 C\n0.949053 0.748615 0.219524 C\n0.618568 0.278789 0.844947 C\n0.949089 0.248615 0.719528 C\n0.094598 0.213035 0.479079 S\n0.094561 0.713024 0.979079 S\n0.434084 0.266113 0.736125 N\n0.434049 0.766115 0.236119 N\n-0.008444 0.751456 0.543032 O\n-0.008408 0.251438 0.043041 O\n",
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"formula_full": "H6 C6 S2 N2 O2",
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{
"id": "jvasp-112230",
"created_at": "2022-09-04T14:38:43.913680Z",
"updated_at": "2022-09-04T14:38:43.913693Z",
"structure_string": "H8 Pb1 C6 S1 O4\n1.0\n4.254708 -0.330059 -0.265821\n-1.608486 4.735076 0.003234\n0.011922 0.287163 10.195558\nH Pb C S O\n8 1 6 1 4\ndirect\n0.269426 0.283884 0.316869 H\n0.639459 0.300768 0.409554 H\n0.251661 0.705649 0.432512 H\n0.214924 0.406036 0.536152 H\n0.077505 0.713075 0.740231 H\n0.844722 0.410763 0.637720 H\n0.316773 0.308886 0.761744 H\n0.666338 0.285962 0.855659 H\n0.283627 0.972124 0.086862 Pb\n0.553287 0.645184 0.904686 C\n0.574961 0.439792 0.802584 C\n0.823829 0.582390 0.696470 C\n0.717897 0.640313 0.267101 C\n0.504862 0.434824 0.369370 C\n0.389756 0.577960 0.475869 C\n0.722292 0.831795 0.584868 S\n0.793240 0.895201 0.922121 O\n0.712747 0.892200 0.250385 O\n0.289029 0.555516 0.973184 O\n0.897577 0.549565 0.198184 O\n",
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{
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"created_at": "2022-09-04T14:38:35.847628Z",
"updated_at": "2022-09-04T14:38:35.847649Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n3.408001 0.000000 -0.000000\n-1.704000 2.950978 0.000028\n-0.000000 -0.000308 45.423889\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333383 0.666768 0.703811 Te\n0.666787 0.333573 0.423358 Te\n0.666541 0.333083 0.505974 Te\n0.333529 0.667058 0.621395 Te\n0.333207 0.666414 0.093954 Mo\n0.333377 0.666753 0.464800 Mo\n0.666754 0.333507 0.662632 Mo\n0.666660 0.333320 0.281622 W\n0.666572 0.333145 0.057748 Se\n0.666404 0.332809 0.130032 Se\n0.333305 0.666609 0.314933 S\n0.333479 0.666960 0.248490 S\n",
"nsites": 12,
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],
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"density_atomic": 0.02626825640488761,
"volume": 456.8251434368981,
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"formula_full": "Te4 Mo3 W1 Se2 S2",
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},
{
"id": "jvasp-113186",
"created_at": "2022-09-04T14:38:47.703663Z",
"updated_at": "2022-09-04T14:38:47.703696Z",
"structure_string": "Rb2 Mo2 P2 Cl2 O10\n1.0\n6.500234 -0.000000 0.000000\n0.000000 6.500234 0.000000\n-0.000000 -0.000000 7.423700\nRb Mo P Cl O\n2 2 2 2 10\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.500000 Rb\n0.500000 0.000000 0.093050 Mo\n-0.000000 0.500000 0.906950 Mo\n0.500000 0.500000 -0.000000 P\n0.000000 0.000000 0.000000 P\n-0.000000 0.500000 0.556601 Cl\n0.500000 0.000000 0.443399 Cl\n0.500000 0.688390 0.127182 O\n-0.000000 0.188390 0.872818 O\n0.688390 0.500000 0.872818 O\n0.311609 0.500000 0.872818 O\n0.188390 0.000000 0.127182 O\n0.500000 0.000000 0.868085 O\n0.500000 0.311609 0.127182 O\n-0.000000 0.500000 0.131915 O\n0.811609 0.000000 0.127182 O\n-0.000000 0.811609 0.872818 O\n",
"nsites": 18,
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{
"id": "jvasp-112853",
"created_at": "2022-09-04T14:38:43.839901Z",
"updated_at": "2022-09-04T14:38:43.839923Z",
"structure_string": "Li4 Mn2 P4 H2 O16\n1.0\n8.242590 0.000000 0.000000\n-0.000000 4.591828 1.191482\n-0.000000 0.022659 7.548485\nLi Mn P H O\n4 2 4 2 16\ndirect\n0.637517 0.137055 0.401978 Li\n0.137517 0.862946 0.598022 Li\n0.861094 0.648145 0.902311 Li\n0.361094 0.351856 0.097688 Li\n-0.001099 0.247655 0.246392 Mn\n0.498901 0.752345 0.753608 Mn\n0.855399 0.619549 0.504890 P\n0.355399 0.380452 0.495109 P\n0.641581 0.122663 0.010766 P\n0.141581 0.877338 0.989233 P\n0.490941 0.727097 0.260766 H\n0.990941 0.272904 0.739233 H\n0.335609 0.618598 0.601839 O\n0.835609 0.381402 0.398160 O\n0.445545 0.506397 0.306963 O\n0.026447 0.633447 0.099274 O\n0.307477 0.758147 0.956200 O\n0.945545 0.493604 0.693036 O\n0.662347 0.886724 0.899895 O\n0.807477 0.241853 0.043799 O\n0.692600 0.738326 0.545435 O\n0.973246 0.861723 0.402745 O\n0.551393 0.002158 0.193894 O\n0.162347 0.113276 0.100104 O\n0.192600 0.261674 0.454564 O\n0.473246 0.138277 0.597254 O\n0.051393 -0.002158 0.806105 O\n0.526447 0.366553 0.900725 O\n",
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{
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"created_at": "2022-09-04T14:38:44.370602Z",
"updated_at": "2022-09-04T14:38:44.370630Z",
"structure_string": "Ba4 Sc1 Ti4 Bi1 O15\n1.0\n14.475448 -0.001132 0.000000\n-13.345411 5.607013 0.000000\n-0.000000 -0.000000 4.026793\nBa Sc Ti Bi O\n4 1 4 1 15\ndirect\n0.599984 0.400016 -0.000000 Ba\n0.200021 0.799979 -0.000000 Ba\n0.799979 0.200021 -0.000000 Ba\n0.400016 0.599984 -0.000000 Ba\n0.500000 0.500000 0.500000 Sc\n0.099652 0.900347 0.500000 Ti\n0.699970 0.300030 0.500000 Ti\n0.300030 0.699970 0.500000 Ti\n0.900348 0.099653 0.500000 Ti\n0.000000 0.000000 0.000000 Bi\n0.402040 0.102133 0.500000 O\n0.819874 0.720135 0.500000 O\n0.180126 0.279865 0.500000 O\n0.500000 0.000000 0.500000 O\n0.897867 0.597960 0.500000 O\n0.279865 0.180126 0.500000 O\n0.098003 0.901997 -0.000000 O\n0.102133 0.402040 0.500000 O\n0.299906 0.700094 -0.000000 O\n0.700094 0.299906 -0.000000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.500000 -0.000000 O\n0.901997 0.098003 -0.000000 O\n0.720135 0.819874 0.500000 O\n0.597960 0.897867 0.500000 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Ba",
"Sc",
"Ti",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-O-Sc-Ti",
"density": 6.274363440575262,
"density_atomic": 0.07650643572502186,
"volume": 326.7698954092513,
"volume_molar": 7.8714172251399575,
"formula_full": "Ba4 Sc1 Ti4 Bi1 O15",
"formula_reduced": "Ba4ScTi4BiO15",
"formula_anonymous": "ABC4D4E15",
"energy_above_hull": 2.6330199705333333,
"spacegroup": 65
},
{
"id": "jvasp-116800",
"created_at": "2022-09-04T14:38:43.232886Z",
"updated_at": "2022-09-04T14:38:43.232908Z",
"structure_string": "Sr4 Mn2 Cu4 S4 O4\n1.0\n5.347297 0.000051 1.770960\n-0.000019 5.632832 -0.000130\n-0.155569 0.000122 9.426596\nSr Mn Cu S O\n4 2 4 4 4\ndirect\n0.406263 0.000004 0.187494 Sr\n0.906263 0.500003 0.187495 Sr\n0.093734 0.499997 0.812516 Sr\n0.593734 -0.000003 0.812516 Sr\n0.499995 0.499999 0.000015 Mn\n0.999995 -0.000001 0.000013 Mn\n0.500019 0.749997 0.499990 Cu\n0.000020 0.249998 0.499990 Cu\n0.499979 0.250002 0.500000 Cu\n0.999981 0.750000 0.500000 Cu\n0.170881 0.999989 0.658260 S\n0.670882 0.499989 0.658259 S\n0.329129 0.500008 0.341719 S\n0.829129 0.000008 0.341720 S\n0.749999 0.750001 0.000004 O\n0.249999 0.750001 0.000004 O\n0.749999 0.250002 0.000004 O\n0.249999 0.250002 0.000004 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
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"Mn",
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"S",
"O"
],
"chemical_system": "Cu-Mn-O-S-Sr",
"density": 5.274438832904756,
"density_atomic": 0.06305060566147976,
"volume": 285.4849657851415,
"volume_molar": 9.551281382343923,
"formula_full": "Sr4 Mn2 Cu4 S4 O4",
"formula_reduced": "Sr2MnCu2(SO)2",
"formula_anonymous": "AB2C2D2E2",
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"spacegroup": 139
}
]
}