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{
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{
"id": "jvasp-50491",
"created_at": "2022-09-04T14:36:52.317072Z",
"updated_at": "2022-09-04T14:36:52.317092Z",
"structure_string": "Li12 Cu4 O8\n1.0\n0.000000 5.100630 -0.243741\n8.777402 0.000000 0.000000\n0.000000 -2.644042 -5.615351\nLi Cu O\n12 4 8\ndirect\n0.245398 0.491673 0.002299 Li\n0.771617 0.967553 0.869049 Li\n0.288289 0.807397 0.809030 Li\n0.228383 0.467553 0.630951 Li\n0.711712 0.307397 0.690970 Li\n0.245398 0.008327 0.502299 Li\n0.754602 0.508327 -0.002299 Li\n0.288289 0.692603 0.309030 Li\n0.771617 0.532447 0.369049 Li\n0.711712 0.192603 0.190970 Li\n0.228383 0.032447 0.130951 Li\n0.754602 0.991673 0.497701 Li\n0.730425 0.684666 0.680599 Cu\n0.269575 0.184666 0.819400 Cu\n0.730425 0.815333 0.180599 Cu\n0.269575 0.315333 0.319401 Cu\n0.086186 0.002659 0.786100 O\n0.497378 0.651836 0.109869 O\n0.913815 0.997341 0.213900 O\n0.502622 0.151836 0.390131 O\n0.086185 0.497341 0.286100 O\n0.913815 0.502659 0.713900 O\n0.497378 0.848163 0.609869 O\n0.502622 0.348163 0.890131 O\n",
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{
"id": "jvasp-36517",
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"updated_at": "2022-09-04T14:37:33.392284Z",
"structure_string": "Na4 Co2 P4 O14\n1.0\n7.811432 -0.000000 -0.000000\n0.000000 7.811432 0.000000\n0.000000 0.000000 5.046841\nNa Co P O\n4 2 4 14\ndirect\n0.832588 0.667412 0.494011 Na\n0.667412 0.167412 0.505989 Na\n0.167412 0.332588 0.494011 Na\n0.332588 0.832588 0.505989 Na\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.639041 0.860959 0.072703 P\n0.860959 0.360959 0.927297 P\n0.360959 0.139041 0.072703 P\n0.139041 0.639041 0.927297 P\n0.919982 0.194545 0.788917 O\n0.580018 0.694545 0.211082 O\n0.805455 0.919982 0.211082 O\n0.694545 0.419982 0.788917 O\n0.194545 0.080018 0.211082 O\n0.305455 0.580018 0.788917 O\n0.500000 0.000000 0.184916 O\n0.359888 0.140112 0.774831 O\n0.859888 0.359888 0.225169 O\n0.640112 0.859888 0.774831 O\n0.419982 0.305455 0.211082 O\n0.000000 0.500000 0.815084 O\n0.140112 0.640112 0.225169 O\n0.080018 0.805455 0.788917 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.07793459917785987,
"volume": 307.95051560126666,
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"formula_full": "Na4 Co2 P4 O14",
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"formula_anonymous": "AB2C2D7",
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"spacegroup": 113
},
{
"id": "jvasp-117947",
"created_at": "2022-09-04T14:38:29.880966Z",
"updated_at": "2022-09-04T14:38:29.880989Z",
"structure_string": "C1 S1\n1.0\n2.725561 0.000000 0.000000\n0.000000 2.725561 0.000000\n0.000000 0.000000 3.275974\nC S\n1 1\ndirect\n0.000000 0.000000 0.000000 C\n0.499999 0.499999 0.000000 S\n",
"nsites": 2,
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"elements": [
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"volume": 24.336171591474113,
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"formula_full": "C1 S1",
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"spacegroup": 123
},
{
"id": "jvasp-47308",
"created_at": "2022-09-04T14:38:09.932412Z",
"updated_at": "2022-09-04T14:38:09.932437Z",
"structure_string": "Li1 V1 F6\n1.0\n-4.937435 -0.001051 -0.482633\n-0.024059 -5.284445 0.220844\n2.119515 2.490185 3.739134\nLi V F\n1 1 6\ndirect\n0.483511 0.481189 0.962431 Li\n0.983512 0.981189 0.962428 V\n0.748897 0.216887 0.083971 F\n0.628492 0.746481 0.493187 F\n0.098379 0.216342 0.842655 F\n0.868644 0.746044 0.082214 F\n0.338538 0.215882 0.431660 F\n0.218104 0.745470 0.840884 F\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.08430110624877205,
"volume": 94.89792430946338,
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"formula_full": "Li1 V1 F6",
"formula_reduced": "LiVF6",
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"spacegroup": 148
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{
"id": "jvasp-89055",
"created_at": "2022-09-04T14:35:48.278937Z",
"updated_at": "2022-09-04T14:35:48.278961Z",
"structure_string": "Ti4 Mn1 P6 O24\n1.0\n7.432775 -0.038996 4.284187\n2.457151 7.014989 4.284189\n-0.055287 -0.038999 8.578890\nTi Mn P O\n4 1 6 24\ndirect\n0.867484 0.867484 0.867484 Ti\n0.354018 0.354017 0.354018 Ti\n0.132516 0.132516 0.132516 Ti\n0.645983 0.645982 0.645983 Ti\n0.500000 0.500000 0.500000 Mn\n0.956036 0.253119 0.530746 P\n0.043964 0.746880 0.469254 P\n0.469254 0.043964 0.746880 P\n0.530746 0.956035 0.253120 P\n0.253119 0.530746 0.956036 P\n0.746881 0.469254 0.043965 P\n0.444333 0.237635 0.582586 O\n0.117192 0.317464 0.488953 O\n0.417414 0.555666 0.762365 O\n0.555667 0.762365 0.417414 O\n0.762365 0.417413 0.555667 O\n0.582586 0.444333 0.237635 O\n0.912472 0.281220 0.053829 O\n0.634960 0.006021 0.796486 O\n0.281220 0.053828 0.912472 O\n0.053828 0.912472 0.281220 O\n0.087528 0.718780 0.946172 O\n0.718780 0.946171 0.087529 O\n0.946172 0.087528 0.718780 O\n0.682536 0.511047 0.882808 O\n0.796486 0.634959 0.006022 O\n0.511047 0.882808 0.682536 O\n0.317464 0.488953 0.117192 O\n0.488953 0.117192 0.317464 O\n0.993979 0.203514 0.365041 O\n0.365041 0.993978 0.203515 O\n0.203514 0.365040 0.993979 O\n0.006021 0.796485 0.634960 O\n0.882808 0.682535 0.511047 O\n0.237635 0.582586 0.444334 O\n",
"nsites": 35,
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"elements": [
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],
"chemical_system": "Mn-O-P-Ti",
"density": 3.0077333041550376,
"density_atomic": 0.07766824196182097,
"volume": 450.6346367052417,
"volume_molar": 7.753672038772652,
"formula_full": "Ti4 Mn1 P6 O24",
"formula_reduced": "Ti4Mn(PO4)6",
"formula_anonymous": "AB4C6D24",
"energy_above_hull": 3.444759073563218,
"spacegroup": 148
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{
"id": "jvasp-120316",
"created_at": "2022-09-04T14:38:51.648361Z",
"updated_at": "2022-09-04T14:38:51.648384Z",
"structure_string": "Mg1 Br2\n1.0\n5.216196 -0.000000 -0.000000\n-2.608098 4.517358 -0.000000\n0.000000 -0.000000 4.313431\nMg Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666666 0.000000 Br\n0.666667 0.333333 0.000000 Br\n",
"nsites": 3,
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"elements": [
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],
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"density": 3.007961583953682,
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"formula_full": "Mg1 Br2",
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"spacegroup": 191
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{
"id": "jvasp-38528",
"created_at": "2022-09-04T14:37:58.651685Z",
"updated_at": "2022-09-04T14:37:58.651718Z",
"structure_string": "Na1 Ca2 In1\n1.0\n0.000007 3.918348 3.918353\n3.918357 -0.000004 3.918363\n3.918349 3.918351 0.000005\nNa Ca In\n1 2 1\ndirect\n0.749999 0.750000 0.750002 Na\n-0.000000 -0.000000 0.000001 Ca\n0.500000 0.499999 0.500002 Ca\n0.250000 0.250001 0.250001 In\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.0081051482998555,
"density_atomic": 0.03324448405355204,
"volume": 120.32071225880902,
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"formula_full": "Na1 Ca2 In1",
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},
{
"id": "jvasp-113159",
"created_at": "2022-09-04T14:38:46.615223Z",
"updated_at": "2022-09-04T14:38:46.615253Z",
"structure_string": "Li2 Mn2 P4 H2 O14\n1.0\n5.789994 -0.033915 2.256884\n-1.298524 6.987952 1.097152\n-0.015153 -0.185491 6.420327\nLi Mn P H O\n2 2 4 2 14\ndirect\n0.399158 0.109120 0.172741 Li\n0.600842 0.890879 0.827258 Li\n0.273827 0.311631 0.714173 Mn\n0.726173 0.688367 0.285827 Mn\n0.245384 0.674855 0.313488 P\n0.754616 0.325143 0.686511 P\n0.880445 0.138127 0.285105 P\n0.119556 0.861873 0.714895 P\n0.205306 0.685085 0.959113 H\n0.794694 0.314913 0.040887 H\n0.923094 0.258024 0.464828 O\n0.076905 0.741975 0.535171 O\n0.298147 0.762008 0.794634 O\n0.701855 0.237991 0.205365 O\n0.635504 0.483644 0.616066 O\n0.364496 0.516354 0.383935 O\n0.926637 0.385069 0.799036 O\n0.436206 0.843165 0.170654 O\n0.881989 0.833120 0.907550 O\n0.118009 0.166878 0.092451 O\n0.234689 0.062348 0.587318 O\n0.073362 0.614930 0.200964 O\n0.563796 0.156836 0.829345 O\n0.765312 0.937651 0.412681 O\n",
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"elements": [
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],
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"density_atomic": 0.09179700259585837,
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"volume_molar": 6.560280390104701,
"formula_full": "Li2 Mn2 P4 H2 O14",
"formula_reduced": "LiMnP2HO7",
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{
"id": "jvasp-50691",
"created_at": "2022-09-04T14:35:49.610721Z",
"updated_at": "2022-09-04T14:35:49.610748Z",
"structure_string": "Li6 Ti2 P4 O16\n1.0\n4.593781 -0.005009 0.006257\n-2.291812 4.586888 -0.066746\n-0.020631 -2.050132 13.585653\nLi Ti P O\n6 2 4 16\ndirect\n0.362060 0.657786 0.335397 Li\n0.297859 0.657628 0.835394 Li\n0.702708 0.339123 0.164195 Li\n0.638637 0.339148 0.664201 Li\n0.044875 -0.001523 0.249789 Li\n0.955767 0.998374 0.749799 Li\n0.000363 0.998482 0.499800 Ti\n0.000267 0.998347 -0.000209 Ti\n0.632605 0.308391 0.881903 P\n0.678069 0.308530 0.381906 P\n0.322642 0.688418 0.617694 P\n0.367936 0.688325 0.117684 P\n0.789529 0.223448 0.963550 O\n0.436190 0.223590 0.463553 O\n0.828808 0.320227 0.789794 O\n0.023474 0.384695 0.587065 O\n0.493695 0.320335 0.289793 O\n0.363333 0.384574 0.087074 O\n0.637164 0.612116 0.912526 O\n0.206653 0.935954 0.635568 O\n0.977223 0.612268 0.412527 O\n0.171780 0.676565 0.209802 O\n0.564544 0.773381 0.536054 O\n0.210983 0.773228 0.036032 O\n0.794070 0.061005 0.364035 O\n0.731468 0.935848 0.135550 O\n0.506980 0.676554 0.709805 O\n0.269081 0.060859 0.864030 O\n",
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{
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"created_at": "2022-09-04T14:37:10.110391Z",
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"structure_string": "N2\n1.0\n-1.125704 -3.050048 -0.000000\n-1.125704 3.050048 0.000000\n0.000000 0.000000 -2.251678\nN\n2\ndirect\n0.749972 0.250024 0.750001 N\n0.250024 0.749972 0.250000 N\n",
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"updated_at": "2022-09-04T14:35:59.741782Z",
"structure_string": "Na1 Be2 Se1\n1.0\n3.555515 0.000000 -0.000000\n-0.000000 3.555515 0.000000\n0.000000 -0.000000 5.237888\nNa Be Se\n1 2 1\ndirect\n0.499999 0.499999 0.500000 Na\n0.000000 0.000000 0.207348 Be\n0.000000 0.000000 0.792653 Be\n0.499999 0.499999 0.000000 Se\n",
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"volume": 66.21574019301406,
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"spacegroup": 123
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{
"id": "jvasp-41550",
"created_at": "2022-09-04T14:37:48.310948Z",
"updated_at": "2022-09-04T14:37:48.310975Z",
"structure_string": "K1 Sr1 C1 O3 F1\n1.0\n2.635631 -4.565046 -0.000000\n2.635631 4.565046 0.000000\n-0.000000 0.000000 4.718368\nK Sr C O F\n1 1 1 3 1\ndirect\n0.000000 0.000000 0.000000 K\n0.666667 0.333333 0.500000 Sr\n0.333333 0.666667 0.500000 C\n0.190947 0.381894 0.500000 O\n0.190947 0.809053 0.500000 O\n0.618106 0.809052 0.500000 O\n0.666667 0.333333 0.000000 F\n",
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]
}