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{
"id": "jvasp-40661",
"created_at": "2022-09-04T14:38:01.022850Z",
"updated_at": "2022-09-04T14:38:01.022877Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.068959 0.000000 0.000000\n0.000000 6.808511 0.000000\n0.000000 0.000000 10.228955\nLi Mn P O\n4 4 4 16\ndirect\n0.753626 0.504170 0.155313 Li\n0.253626 0.004170 0.344688 Li\n0.753626 0.995830 0.655313 Li\n0.253626 0.495830 0.844688 Li\n0.756196 0.004424 0.155944 Mn\n0.256196 0.504424 0.344056 Mn\n0.756196 0.495576 0.655944 Mn\n0.256196 0.995576 0.844056 Mn\n0.749806 0.742792 0.905964 P\n0.249805 0.242792 0.594036 P\n0.749806 0.757208 0.405964 P\n0.249805 0.257208 0.094036 P\n0.878114 0.559037 0.843346 O\n0.860225 0.932681 0.840392 O\n0.360225 0.432681 0.659609 O\n0.378114 0.059037 0.656654 O\n0.947549 0.237482 0.620144 O\n0.808635 0.752821 0.554590 O\n0.308635 0.247179 0.445410 O\n0.947549 0.262518 0.120144 O\n0.878114 0.940963 0.343346 O\n0.860225 0.567319 0.340392 O\n0.360225 0.067319 0.159609 O\n0.378114 0.440963 0.156654 O\n0.447549 0.737482 0.879857 O\n0.808635 0.747179 0.054590 O\n0.447549 0.762518 0.379857 O\n0.308635 0.252821 0.945410 O\n",
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"formula_full": "Li4 Mn4 P4 O16",
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{
"id": "jvasp-117639",
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"structure_string": "Be1 Br2\n1.0\n7.418932 0.000000 0.952778\n0.000000 4.061980 0.000000\n1.273390 0.000000 3.315605\nBe Br\n1 2\ndirect\n0.111274 0.000000 -0.137438 Be\n-0.188857 0.000000 0.162589 Br\n0.304678 0.000000 0.169275 Br\n",
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"elements": [
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"formula_full": "Be1 Br2",
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{
"id": "jvasp-67613",
"created_at": "2022-09-04T14:36:14.024341Z",
"updated_at": "2022-09-04T14:36:14.024376Z",
"structure_string": "Na2 Be1 Co1\n1.0\n-2.247460 2.247460 3.172514\n2.247460 -2.247460 3.172514\n2.247460 2.247460 -3.172514\nNa Be Co\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.750000 0.500000 Na\n0.499999 0.499999 0.000000 Be\n0.750000 0.250000 0.500000 Co\n",
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"volume": 64.09844303108528,
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"spacegroup": 216
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{
"id": "jvasp-87037",
"created_at": "2022-09-04T14:36:14.581361Z",
"updated_at": "2022-09-04T14:36:14.581390Z",
"structure_string": "Ca1 Sn1 F6\n1.0\n5.204343 -0.000000 3.004729\n1.734781 4.906702 3.004729\n-0.000000 -0.000000 6.009457\nCa Sn F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500001 Sn\n0.265281 0.734719 0.734720 F\n0.265281 0.734719 0.265281 F\n0.734719 0.265281 0.265281 F\n0.734719 0.734719 0.265281 F\n0.265281 0.265281 0.734720 F\n0.734719 0.265281 0.734720 F\n",
"nsites": 8,
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"elements": [
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"density": 2.9516732497153635,
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"volume": 153.45845670779158,
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"formula_full": "Ca1 Sn1 F6",
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{
"id": "jvasp-46536",
"created_at": "2022-09-04T14:38:14.666777Z",
"updated_at": "2022-09-04T14:38:14.666805Z",
"structure_string": "Li4 Cr2 O6\n1.0\n0.000000 5.520681 0.000000\n-4.723611 2.760341 0.000000\n0.000000 0.000000 4.912648\nLi Cr O\n4 2 6\ndirect\n0.835462 0.658994 0.521688 Li\n0.505544 0.658994 0.021687 Li\n0.494456 0.341006 0.521688 Li\n0.164538 0.341006 0.021687 Li\n0.822206 0.000000 0.019135 Cr\n0.177794 0.000000 0.519135 Cr\n0.828103 0.692640 0.920608 O\n0.479258 0.692640 0.420607 O\n0.520741 0.307360 0.920608 O\n0.171897 0.307360 0.420607 O\n0.862765 0.000000 0.393276 O\n0.137235 0.000000 0.893276 O\n",
"nsites": 12,
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"density_atomic": 0.09366963336337811,
"volume": 128.1098213916104,
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"formula_full": "Li4 Cr2 O6",
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{
"id": "jvasp-15915",
"created_at": "2022-09-04T14:37:56.395188Z",
"updated_at": "2022-09-04T14:37:56.395214Z",
"structure_string": "Mg3 Zn1 C1\n1.0\n4.389228 -0.000000 -0.000000\n0.000000 4.389228 -0.000000\n-0.000000 0.000000 4.389228\nMg Zn C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 C\n",
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{
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"created_at": "2022-09-04T14:36:07.963829Z",
"updated_at": "2022-09-04T14:36:07.963844Z",
"structure_string": "Ba4 H8 C4 S4 N4 Cl4 O4\n1.0\n5.887180 0.000000 0.000000\n0.000000 4.757449 0.000000\n0.000000 0.000000 19.991832\nBa H C S N Cl O\n4 8 4 4 4 4 4\ndirect\n0.762050 0.250000 0.083437 Ba\n0.262050 0.250000 0.416563 Ba\n0.237950 0.750000 0.916563 Ba\n0.737950 0.750000 0.583437 Ba\n0.890515 0.086689 0.244083 H\n0.390515 0.413311 0.255917 H\n0.109485 0.586689 0.755917 H\n0.609485 0.913311 0.744083 H\n0.109485 0.913311 0.755917 H\n0.609485 0.586689 0.744083 H\n0.890515 0.413311 0.244083 H\n0.390515 0.086689 0.255917 H\n0.811566 0.250000 0.853142 C\n0.311566 0.250000 0.646857 C\n0.188434 0.750000 0.146857 C\n0.688434 0.750000 0.353142 C\n0.454519 0.750000 0.170948 S\n0.954519 0.750000 0.329052 S\n0.545481 0.250000 0.829052 S\n0.045481 0.250000 0.670948 S\n0.503820 0.250000 0.629897 N\n0.003820 0.250000 0.870103 N\n-0.003820 0.750000 0.129897 N\n0.496180 0.750000 0.370103 N\n0.262430 0.250000 0.022795 Cl\n0.762430 0.250000 0.477205 Cl\n0.737570 0.750000 0.977204 Cl\n0.237570 0.750000 0.522795 Cl\n0.157853 0.750000 0.782510 O\n0.842147 0.250000 0.217490 O\n0.342147 0.250000 0.282510 O\n0.657853 0.750000 0.717490 O\n",
"nsites": 32,
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"elements": [
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"N",
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],
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"density": 2.9523034161281037,
"density_atomic": 0.05714995975306873,
"volume": 559.930403070524,
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"formula_full": "Ba4 H8 C4 S4 N4 Cl4 O4",
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{
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"created_at": "2022-09-04T14:36:54.962953Z",
"updated_at": "2022-09-04T14:36:54.962972Z",
"structure_string": "Na4 Br2 O1\n1.0\n4.320770 0.000000 -1.253925\n-0.363900 4.305419 -1.253925\n0.006060 0.006593 8.092089\nNa Br O\n4 2 1\ndirect\n0.153100 0.153100 0.306201 Na\n0.000000 0.500000 0.000000 Na\n0.846899 0.846899 0.693800 Na\n0.500000 -0.000000 0.000000 Na\n0.349004 0.349004 0.698009 Br\n0.650996 0.650996 0.301992 Br\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Na4 Br2 O1",
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{
"id": "jvasp-49799",
"created_at": "2022-09-04T14:36:54.532716Z",
"updated_at": "2022-09-04T14:36:54.532743Z",
"structure_string": "Li2 Fe1 S2\n1.0\n1.888650 -3.271236 0.000000\n1.888650 3.271236 -0.000000\n-0.000000 -0.000000 6.092924\nLi Fe S\n2 1 2\ndirect\n0.333333 0.666667 0.636727 Li\n0.666667 0.333333 0.363272 Li\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.226878 S\n0.666667 0.333333 0.773121 S\n",
"nsites": 5,
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"formula_full": "Li2 Fe1 S2",
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{
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"created_at": "2022-09-04T14:38:05.070736Z",
"updated_at": "2022-09-04T14:38:05.070751Z",
"structure_string": "K1 P1 F6\n1.0\n4.700442 -0.003170 -0.624686\n-0.712787 4.646084 -0.624688\n-0.002724 -0.003169 4.741770\nK P F\n1 1 6\ndirect\n0.500000 0.499999 0.499999 K\n0.000000 0.000000 0.000000 P\n0.794196 0.076390 0.723591 F\n0.076391 0.723591 0.794195 F\n0.276408 0.205804 0.923609 F\n0.923609 0.276408 0.205803 F\n0.205804 0.923609 0.276407 F\n0.723591 0.794195 0.076389 F\n",
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{
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"created_at": "2022-09-04T14:38:49.559210Z",
"updated_at": "2022-09-04T14:38:49.559235Z",
"structure_string": "Li1 Be1 Sb1\n1.0\n4.330678 0.000000 -0.000000\n-2.165339 3.750477 0.000000\n-0.000000 0.000000 4.767732\nLi Be Sb\n1 1 1\ndirect\n0.333333 0.666666 0.000000 Li\n0.000000 0.000000 0.000000 Be\n0.666667 0.333333 0.000000 Sb\n",
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{
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"created_at": "2022-09-04T14:38:17.316112Z",
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"structure_string": "K4 Na2 Fe2 O6\n1.0\n6.303675 0.000000 -0.000000\n-3.151837 5.466502 0.000000\n0.000000 0.000000 6.690956\nK Na Fe O\n4 2 2 6\ndirect\n0.250000 0.000000 0.661571 K\n0.749999 0.000000 0.338429 K\n0.749999 0.500000 0.000000 K\n0.250000 0.500000 0.000000 K\n0.250000 0.500000 0.500000 Na\n0.749999 0.500000 0.500000 Na\n0.250000 0.000000 0.168254 Fe\n0.749999 0.000000 0.831747 Fe\n0.894930 0.289860 0.685051 O\n0.500000 0.000000 0.000000 O\n0.605068 0.710139 0.685051 O\n0.105069 0.710139 0.314950 O\n0.000000 0.000000 0.000000 O\n0.394930 0.289860 0.314950 O\n",
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]
}