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{
"id": "jvasp-47126",
"created_at": "2022-09-04T14:38:03.503004Z",
"updated_at": "2022-09-04T14:38:03.503027Z",
"structure_string": "Li2 Cr2 Si2 O8\n1.0\n-4.059549 4.022002 0.117923\n4.059549 0.117923 4.022002\n-0.000000 3.904079 -3.904079\nLi Cr Si O\n2 2 2 8\ndirect\n0.995937 0.004061 0.004062 Li\n0.254061 0.745937 0.245938 Li\n0.624999 0.874999 0.625000 Cr\n0.125000 0.375000 0.625000 Cr\n0.624999 0.374999 0.625000 Si\n0.624999 0.374999 0.125000 Si\n0.844390 0.155610 0.893175 O\n0.844390 0.155610 0.418045 O\n0.420388 0.161781 0.870698 O\n0.838217 0.579611 0.870698 O\n0.411781 0.170388 0.379303 O\n0.829611 0.588217 0.379303 O\n0.405609 0.594390 0.356825 O\n0.405609 0.594390 0.831955 O\n",
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{
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"structure_string": "Mg2 V2 Ga2 S8\n1.0\n6.297859 0.000732 3.609795\n1.961676 5.909776 3.875307\n-0.020365 0.030892 7.334226\nMg V Ga S\n2 2 2 8\ndirect\n0.866608 0.883376 0.883410 Mg\n0.118145 0.131871 0.131826 Mg\n0.497564 0.523690 0.981201 V\n0.497564 0.981195 0.523692 V\n0.507292 0.490661 0.490666 Ga\n0.011390 0.490646 0.490644 Ga\n0.754137 0.737123 0.737136 S\n0.268107 0.242506 0.721274 S\n0.268103 0.721297 0.242484 S\n0.711528 0.259557 0.259568 S\n0.729302 0.291064 0.750345 S\n0.271614 0.737134 0.737131 S\n0.269363 0.259553 0.259547 S\n0.729298 0.750320 0.291085 S\n",
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"spacegroup": 44
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{
"id": "jvasp-47130",
"created_at": "2022-09-04T14:38:11.238972Z",
"updated_at": "2022-09-04T14:38:11.238995Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n2.825960 4.129216 -0.000000\n-2.825960 4.129216 -0.000000\n0.000000 0.000000 6.199725\nLi Fe P O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.183107 0.183107 0.250000 Fe\n0.816894 0.816894 0.750001 Fe\n0.146017 0.146017 0.750001 P\n0.853984 0.853984 0.250000 P\n0.188173 0.748805 0.250000 O\n0.251196 0.811828 0.750001 O\n0.256536 0.256536 0.547875 O\n0.256536 0.256536 0.952127 O\n0.743465 0.743465 0.047874 O\n0.743465 0.743465 0.452126 O\n0.748805 0.188173 0.250000 O\n0.811828 0.251196 0.750001 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.09675914055654487,
"volume": 144.68917271767796,
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"formula_full": "Li2 Fe2 P2 O8",
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"spacegroup": 63
},
{
"id": "jvasp-99191",
"created_at": "2022-09-04T14:36:35.661021Z",
"updated_at": "2022-09-04T14:36:35.661048Z",
"structure_string": "K4 P4 Pb4 S16\n1.0\n6.613306 0.000000 0.000000\n0.000000 6.643420 0.000000\n0.000000 0.000000 16.562063\nK P Pb S\n4 4 4 16\ndirect\n0.976434 0.250000 0.788767 K\n0.523567 0.250000 0.288767 K\n0.023567 0.750000 0.211233 K\n0.476434 0.750000 0.711232 K\n0.721967 0.750000 0.402617 P\n0.778034 0.750000 0.902617 P\n0.221967 0.250000 0.097383 P\n0.278033 0.250000 0.597383 P\n0.718410 0.250000 0.023527 Pb\n0.281591 0.750000 0.976473 Pb\n0.781591 0.250000 0.523527 Pb\n0.218410 0.750000 0.476473 Pb\n0.398798 0.002528 0.121800 S\n0.527660 0.250000 0.670697 S\n0.972341 0.250000 0.170697 S\n0.852145 0.750000 0.024336 S\n0.601203 0.502528 0.878200 S\n0.647856 0.750000 0.524336 S\n0.898798 0.502528 0.378200 S\n0.472340 0.750000 0.329303 S\n0.601203 0.997472 0.878200 S\n0.398798 0.497472 0.121800 S\n0.101202 0.497472 0.621800 S\n0.352145 0.250000 0.475664 S\n0.898798 0.997472 0.378200 S\n0.147855 0.250000 0.975664 S\n0.101202 0.002528 0.621800 S\n0.027660 0.750000 0.829302 S\n",
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{
"id": "jvasp-62267",
"created_at": "2022-09-04T14:35:54.677720Z",
"updated_at": "2022-09-04T14:35:54.677739Z",
"structure_string": "Tl4 Zn4 As4 O16\n1.0\n0.000000 9.023057 0.027936\n5.683180 0.000000 0.000000\n0.000000 -0.155789 -8.974342\nTl Zn As O\n4 4 4 16\ndirect\n0.997813 0.988821 0.183690 Tl\n0.002187 0.488821 0.816310 Tl\n0.502305 0.003831 0.326000 Tl\n0.497695 0.503831 0.673999 Tl\n0.178385 0.004755 0.598404 Zn\n0.821616 0.504755 0.401596 Zn\n0.671578 0.963409 0.925167 Zn\n0.328423 0.463409 0.074832 Zn\n0.690250 0.466485 0.065635 As\n0.309750 0.966485 0.934365 As\n0.186634 0.502415 0.399805 As\n0.813366 0.002415 0.600194 As\n0.779896 0.298866 0.571912 O\n0.220104 0.798866 0.428088 O\n0.788647 0.244168 0.981798 O\n0.211353 0.744168 0.018201 O\n0.676070 0.894449 0.712347 O\n0.323930 0.394449 0.287652 O\n0.198048 0.349752 0.566025 O\n0.982770 0.964140 0.688982 O\n0.787434 0.722966 0.038822 O\n0.212566 0.222966 0.961177 O\n0.520380 0.495038 0.974626 O\n0.479621 0.995038 0.025374 O\n0.668259 0.409205 0.252213 O\n0.017230 0.464140 0.311017 O\n0.801952 0.849752 0.433974 O\n0.331741 0.909205 0.747786 O\n",
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},
{
"id": "jvasp-117169",
"created_at": "2022-09-04T14:38:51.207446Z",
"updated_at": "2022-09-04T14:38:51.207491Z",
"structure_string": "V4 Ag4 O4 F16\n1.0\n4.891765 -0.000000 0.000000\n0.000000 5.378297 0.927374\n-0.000000 -0.022475 13.754767\nV Ag O F\n4 4 4 16\ndirect\n0.014557 0.163409 0.139881 V\n0.514557 0.836592 0.360119 V\n-0.014557 0.836593 0.860119 V\n0.485444 0.163409 0.639881 V\n0.540882 0.669805 0.091109 Ag\n0.040882 0.330197 0.408890 Ag\n0.459119 0.330197 0.908890 Ag\n-0.040882 0.669805 0.591109 Ag\n0.298673 0.345838 0.560459 O\n0.798673 0.654164 0.939541 O\n0.701328 0.654163 0.439541 O\n0.201328 0.345838 0.060459 O\n0.732547 0.880197 0.250012 F\n0.232546 0.119804 0.249988 F\n0.793203 0.120883 0.567593 F\n0.293203 0.879119 0.932407 F\n0.206798 0.879119 0.432407 F\n0.706798 0.120882 0.067593 F\n0.681164 0.387781 0.696450 F\n0.617967 0.143823 0.380966 F\n0.318837 0.612221 0.303550 F\n0.818837 0.387780 0.196450 F\n0.382034 0.856178 0.619034 F\n0.882034 0.143824 0.880966 F\n0.767455 0.880197 0.750012 F\n0.117967 0.856178 0.119034 F\n0.181164 0.612221 0.803550 F\n0.267454 0.119805 0.749988 F\n",
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{
"id": "jvasp-34795",
"created_at": "2022-09-04T14:37:11.455154Z",
"updated_at": "2022-09-04T14:37:11.455179Z",
"structure_string": "H16 N4 Cl4 O4\n1.0\n0.000000 6.851245 -0.012600\n6.007878 0.000000 0.000000\n0.000000 -3.975426 -6.501903\nH N Cl O\n16 4 4 4\ndirect\n0.260542 0.482766 0.319092 H\n0.076098 0.173765 0.131821 H\n0.923901 0.673765 0.368179 H\n0.076097 0.326235 0.631821 H\n0.214553 0.472337 0.861006 H\n0.785445 0.972337 0.638994 H\n0.785446 0.527663 0.138994 H\n0.214553 0.027663 0.361006 H\n0.923901 0.826235 0.868179 H\n0.628073 0.849742 0.728582 H\n0.628073 0.650259 0.228582 H\n0.371926 0.150259 0.271418 H\n0.260541 0.017234 0.819091 H\n0.739457 0.517234 0.680908 H\n0.739457 0.982766 0.180908 H\n0.371925 0.349742 0.771418 H\n0.223351 0.163544 0.278566 N\n0.776648 0.663545 0.221433 N\n0.776647 0.836456 0.721433 N\n0.223351 0.336456 0.778566 N\n0.739256 0.311052 0.891480 Cl\n0.260743 0.811052 0.608520 Cl\n0.260743 0.688948 0.108520 Cl\n0.739256 0.188948 0.391480 Cl\n0.762244 0.855558 0.106319 O\n0.237754 0.355558 0.393681 O\n0.762244 0.644442 0.606319 O\n0.237754 0.144442 0.893680 O\n",
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],
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{
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"created_at": "2022-09-04T14:38:33.256564Z",
"updated_at": "2022-09-04T14:38:33.256574Z",
"structure_string": "Y2 Mg2 Mo2 S8\n1.0\n6.659063 0.000078 3.883893\n2.257337 6.174960 3.780144\n0.038953 -0.038854 7.583629\nY Mg Mo S\n2 2 2 8\ndirect\n0.500000 0.500001 0.499999 Y\n0.000000 0.499999 0.500001 Y\n0.874607 0.875398 0.875395 Mg\n0.125393 0.124603 0.124605 Mg\n0.500000 0.500000 -0.000001 Mo\n0.500000 0.000000 0.500000 Mo\n0.714741 0.756112 0.756114 S\n0.262515 0.241392 0.733582 S\n0.262509 0.733582 0.241393 S\n0.726965 0.243885 0.243890 S\n0.737489 0.266418 0.758607 S\n0.273035 0.756116 0.756109 S\n0.285259 0.243889 0.243885 S\n0.737486 0.758607 0.266417 S\n",
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{
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"created_at": "2022-09-04T14:36:21.611882Z",
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"structure_string": "Li1 Sn1 P1 O4\n1.0\n-0.000000 5.252996 -0.000000\n5.252996 0.000000 -0.000000\n2.626498 2.626498 -3.745146\nLi Sn P O\n1 1 1 4\ndirect\n0.500000 0.500000 -0.000000 Li\n0.000000 0.000000 0.000000 Sn\n0.750001 0.250000 0.500001 P\n0.073812 0.234666 0.267967 O\n0.765334 0.341778 0.732034 O\n0.658222 0.497368 0.267967 O\n0.502633 0.926189 0.732034 O\n",
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"formula_full": "Li1 Sn1 P1 O4",
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},
{
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"created_at": "2022-09-04T14:38:02.084944Z",
"updated_at": "2022-09-04T14:38:02.084969Z",
"structure_string": "Li2 Ti2 V2 O8\n1.0\n5.823155 -0.000000 -0.000000\n2.911578 5.143058 -0.011102\n2.911578 1.703886 4.852621\nLi Ti V O\n2 2 2 8\ndirect\n0.127665 0.122335 0.122334 Li\n0.872334 0.877667 0.877666 Li\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n-0.000000 0.500001 0.500000 V\n0.500000 0.500001 0.500000 V\n0.263270 0.259248 0.259248 O\n0.262808 0.258467 0.715915 O\n0.262808 0.715916 0.258467 O\n0.718232 0.259248 0.259248 O\n0.281767 0.740753 0.740752 O\n0.737191 0.741534 0.284084 O\n0.737191 0.284084 0.741534 O\n0.736729 0.740753 0.740752 O\n",
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"formula_full": "Li2 Ti2 V2 O8",
"formula_reduced": "LiTiVO4",
"formula_anonymous": "ABCD4",
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{
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"created_at": "2022-09-04T14:36:50.281365Z",
"updated_at": "2022-09-04T14:36:50.281390Z",
"structure_string": "Sr1 La1 Ga1 O4\n1.0\n3.730521 0.020784 -5.787105\n-0.305893 3.718017 -5.787105\n-0.019038 -0.020784 6.885275\nSr La Ga O\n1 1 1 4\ndirect\n0.642266 0.642266 -0.000001 Sr\n0.358267 0.358266 -0.000000 La\n0.006809 0.006809 -0.000000 Ga\n0.994482 0.494482 0.499999 O\n0.494482 0.994483 0.500001 O\n0.834398 0.834398 -0.000001 O\n0.169297 0.169297 -0.000000 O\n",
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"volume": 94.65066708321304,
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"formula_full": "Sr1 La1 Ga1 O4",
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"spacegroup": 107
},
{
"id": "jvasp-86627",
"created_at": "2022-09-04T14:36:21.572496Z",
"updated_at": "2022-09-04T14:36:21.572530Z",
"structure_string": "Na2 Ca2 V2 O8\n1.0\n5.528270 0.016860 -0.000000\n-2.348910 5.004464 -0.000000\n-0.000000 -0.000000 7.129771\nNa Ca V O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.819257 0.180743 0.250000 Ca\n0.180743 0.819256 0.750000 Ca\n0.144915 0.855084 0.250000 V\n0.855085 0.144915 0.750000 V\n0.258873 0.199824 0.250000 O\n0.252539 0.747461 0.053666 O\n0.800176 0.741126 0.250000 O\n0.747461 0.252539 0.553666 O\n0.199824 0.258873 0.750000 O\n0.252539 0.747461 0.446334 O\n0.747461 0.252539 0.946334 O\n0.741127 0.800175 0.750000 O\n",
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"formula_full": "Na2 Ca2 V2 O8",
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}
]
}