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{
"id": "jvasp-87136",
"created_at": "2022-09-04T14:36:08.203164Z",
"updated_at": "2022-09-04T14:36:08.203189Z",
"structure_string": "Mg4 Si8 O20\n1.0\n5.364399 0.000000 0.018543\n0.000000 6.970396 0.000000\n-0.029446 0.000000 7.682819\nMg Si O\n4 8 20\ndirect\n0.000090 0.847549 0.655915 Mg\n0.999909 0.347549 0.844085 Mg\n0.999909 0.152451 0.344085 Mg\n0.000091 0.652452 0.155914 Mg\n0.754986 0.000090 0.000023 Si\n0.245014 0.999910 0.999976 Si\n0.754986 0.499910 0.500023 Si\n0.245014 0.500091 0.499976 Si\n0.499924 0.114630 0.647221 Si\n0.499924 0.385370 0.147221 Si\n0.500076 0.885370 0.352778 Si\n0.500075 0.614630 0.852778 Si\n0.287483 0.000229 0.499632 O\n0.499857 0.153215 0.078802 O\n0.500143 0.653215 0.421198 O\n0.000139 0.152834 0.067936 O\n0.999861 0.652834 0.432064 O\n0.999860 0.847167 0.932064 O\n0.000139 0.347166 0.567936 O\n0.712516 0.500230 0.000368 O\n0.287483 0.499771 0.999632 O\n0.738513 0.619126 0.702458 O\n0.261893 0.880198 0.202115 O\n0.738107 0.380198 0.297884 O\n0.738107 0.119802 0.797885 O\n0.261892 0.619802 0.702115 O\n0.499857 0.346786 0.578802 O\n0.261486 0.119125 0.797542 O\n0.261487 0.380875 0.297542 O\n0.738513 0.880875 0.202458 O\n0.712516 0.999771 0.500368 O\n0.500142 0.846786 0.921198 O\n",
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{
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"structure_string": "K12 N4 O16\n1.0\n5.681209 -0.000000 0.000000\n-0.000000 7.949375 0.000000\n0.000000 0.000000 10.909675\nK N O\n12 4 16\ndirect\n0.628239 0.750000 0.930563 K\n0.371761 0.250000 0.069437 K\n0.871762 0.750000 0.430563 K\n0.176382 0.992419 0.856244 K\n0.676382 0.007580 0.643757 K\n0.823619 0.492420 0.143757 K\n0.323618 0.507580 0.356243 K\n0.823619 0.007580 0.143757 K\n0.323618 0.992419 0.356243 K\n0.176382 0.507580 0.856244 K\n0.676382 0.492420 0.643757 K\n0.128239 0.250000 0.569437 K\n0.284325 0.750000 0.616361 N\n0.215676 0.750000 0.116360 N\n0.715676 0.250000 0.383640 N\n0.784325 0.250000 0.883640 N\n0.855033 0.104841 0.391426 O\n0.355032 0.604841 0.108575 O\n0.855033 0.395159 0.391426 O\n0.644968 0.104841 0.891426 O\n0.144968 0.895158 0.608575 O\n0.644968 0.395159 0.891426 O\n0.092317 0.750000 0.227674 O\n0.907683 0.250000 0.772327 O\n0.051944 0.750000 0.019163 O\n0.551944 0.250000 0.480837 O\n0.948056 0.250000 0.980838 O\n0.448056 0.750000 0.519163 O\n0.407683 0.750000 0.727674 O\n0.355032 0.895158 0.108575 O\n0.592317 0.250000 0.272326 O\n0.144968 0.604841 0.608575 O\n",
"nsites": 32,
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],
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"density_atomic": 0.06494779544142669,
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"formula_full": "K12 N4 O16",
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},
{
"id": "jvasp-97912",
"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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"C",
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],
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"density_atomic": 0.05714995975306873,
"volume": 559.930403070524,
"volume_molar": 10.537436572169474,
"formula_full": "Ba4 H8 C4 S4 N4 Cl4 O4",
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"formula_anonymous": "ABCDEFG2",
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},
{
"id": "jvasp-97998",
"created_at": "2022-09-04T14:35:57.019056Z",
"updated_at": "2022-09-04T14:35:57.019086Z",
"structure_string": "K4 P4 Se24\n1.0\n6.789450 0.000000 0.000000\n0.000000 11.189078 0.000000\n0.000000 0.000000 11.750679\nK P Se\n4 4 24\ndirect\n0.821901 0.353545 0.868405 K\n0.178099 0.853545 0.131595 K\n0.178099 0.353545 0.368405 K\n0.821901 0.853545 0.631595 K\n0.232610 0.657706 0.823108 P\n0.767390 0.157706 0.176892 P\n0.767390 0.657706 0.323108 P\n0.232610 0.157706 0.676892 P\n0.260722 0.137073 0.870085 Se\n0.260722 0.637073 0.629915 Se\n0.739278 0.137073 0.370085 Se\n0.732280 0.543266 0.599511 Se\n0.336746 0.478077 0.907598 Se\n0.267720 0.543266 0.099511 Se\n0.732280 0.043266 0.900489 Se\n0.739278 0.637073 0.129915 Se\n0.663254 0.978078 0.092402 Se\n0.267720 0.043266 0.400489 Se\n0.559561 0.804107 0.361729 Se\n0.937656 0.955272 0.376352 Se\n0.440439 0.804107 0.861729 Se\n0.559561 0.304107 0.138271 Se\n0.663254 0.478077 0.407598 Se\n0.062344 0.455271 0.623648 Se\n0.062344 0.955272 0.876352 Se\n0.937656 0.455271 0.123648 Se\n0.916156 0.186664 0.636618 Se\n0.083844 0.686664 0.363382 Se\n0.083844 0.186664 0.136618 Se\n0.916156 0.686664 0.863382 Se\n0.440439 0.304107 0.638271 Se\n0.336746 0.978078 0.592402 Se\n",
"nsites": 32,
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"elements": [
"K",
"P",
"Se"
],
"chemical_system": "K-P-Se",
"density": 4.046523236952698,
"density_atomic": 0.035847437814302746,
"volume": 892.6718881769659,
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"formula_full": "K4 P4 Se24",
"formula_reduced": "KPSe6",
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},
{
"id": "jvasp-62066",
"created_at": "2022-09-04T14:36:05.680217Z",
"updated_at": "2022-09-04T14:36:05.680233Z",
"structure_string": "Si8 B24\n1.0\n-3.110796 4.202815 6.310998\n3.110796 -4.202815 6.310998\n3.110796 4.202815 -6.310998\nSi B\n8 24\ndirect\n0.654324 0.657358 0.003034 Si\n0.154323 0.151289 0.996966 Si\n0.345676 0.342642 0.996966 Si\n0.020560 0.687208 0.207768 Si\n0.479440 0.687208 0.666646 Si\n0.979439 0.312793 0.792232 Si\n0.520560 0.312793 0.333354 Si\n0.845677 0.848712 0.003034 Si\n0.323636 0.154156 0.480949 B\n0.176363 0.657314 0.830519 B\n0.173206 0.342688 0.519051 B\n0.326794 0.845845 0.169482 B\n0.676363 0.845845 0.519051 B\n0.823637 0.342687 0.169481 B\n0.826794 0.657313 0.480949 B\n0.673205 0.154156 0.830518 B\n0.777510 0.390539 0.392277 B\n0.073983 0.797192 0.723211 B\n0.426017 0.149228 0.723210 B\n0.568971 0.297485 0.728513 B\n0.931028 0.659542 0.728513 B\n0.068972 0.340459 0.271488 B\n0.431029 0.702516 0.271488 B\n0.998260 0.390539 0.613027 B\n0.501739 0.114767 0.392277 B\n0.277511 0.885233 0.386973 B\n0.222489 0.609462 0.607723 B\n0.001740 0.609462 0.386973 B\n0.498261 0.885233 0.607723 B\n0.722489 0.114767 0.613027 B\n0.926017 0.202809 0.276789 B\n0.573983 0.850773 0.276791 B\n",
"nsites": 32,
"nelements": 2,
"elements": [
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],
"chemical_system": "B-Si",
"density": 2.4358884730526404,
"density_atomic": 0.0969572164905201,
"volume": 330.0424780978399,
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"formula_full": "Si8 B24",
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},
{
"id": "jvasp-98108",
"created_at": "2022-09-04T14:36:02.150917Z",
"updated_at": "2022-09-04T14:36:02.150944Z",
"structure_string": "Rb2 Pr2 P6 H2 O20\n1.0\n6.835510 -0.006821 1.928812\n0.386454 7.367973 2.160738\n0.004015 0.011222 8.709748\nRb Pr P H O\n2 2 6 2 20\ndirect\n0.296887 0.303216 0.971959 Rb\n0.703113 0.696783 0.028041 Rb\n0.728551 0.633691 0.508658 Pr\n0.271449 0.366308 0.491342 Pr\n0.821856 0.298678 0.346198 P\n0.831685 0.227540 0.818437 P\n0.168315 0.772460 0.181564 P\n0.356882 0.964248 0.353510 P\n0.178144 0.701321 0.653802 P\n0.643119 0.035751 0.646491 P\n0.811589 0.186250 0.083338 H\n0.188411 0.813749 0.916662 H\n0.632557 0.421850 0.372298 O\n0.041743 0.640526 0.570818 O\n0.701803 0.394163 0.766786 O\n0.298197 0.605836 0.233214 O\n0.905994 0.288237 0.170918 O\n0.950290 0.749662 0.236271 O\n0.374739 0.166106 0.311513 O\n0.788279 0.064172 0.748582 O\n0.539002 0.843749 0.328904 O\n0.367443 0.578149 0.627703 O\n0.094006 0.711763 0.829082 O\n0.211721 0.935827 0.251418 O\n0.766766 0.091140 0.455624 O\n0.625261 0.833894 0.688488 O\n0.049710 0.250338 0.763729 O\n0.460998 0.156250 0.671096 O\n0.958257 0.359474 0.429182 O\n0.758324 0.133674 0.008200 O\n0.233234 0.908860 0.544376 O\n0.241675 0.866326 -0.008200 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "H-O-P-Pr-Rb",
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"density_atomic": 0.07298189185473979,
"volume": 438.4649285838124,
"volume_molar": 8.251554744547082,
"formula_full": "Rb2 Pr2 P6 H2 O20",
"formula_reduced": "RbPrP3HO10",
"formula_anonymous": "ABCD3E10",
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"spacegroup": 2
},
{
"id": "jvasp-25590",
"created_at": "2022-09-04T14:38:28.974386Z",
"updated_at": "2022-09-04T14:38:28.974406Z",
"structure_string": "Rb2 Be4 P6 O20\n1.0\n6.980231 0.002572 2.814560\n1.497964 6.817604 2.814560\n0.016434 0.013220 8.933679\nRb Be P O\n2 4 6 20\ndirect\n0.302153 0.697845 0.750000 Rb\n0.697846 0.302154 0.250000 Rb\n0.299205 0.216636 0.059930 Be\n0.700794 0.783363 0.940071 Be\n0.783363 0.700795 0.440071 Be\n0.216636 0.299205 0.559930 Be\n0.492776 0.869963 0.256915 P\n0.887399 0.112600 0.750000 P\n0.112599 0.887399 0.250000 P\n0.507223 0.130036 0.743085 P\n0.130036 0.507223 0.243085 P\n0.869963 0.492776 0.756916 P\n0.461507 0.088990 0.165106 O\n0.573627 0.810610 0.404370 O\n0.823903 0.270415 0.850420 O\n0.085744 0.128436 0.623205 O\n0.426372 0.189389 0.595631 O\n0.911009 0.538492 0.334894 O\n0.538492 0.911009 0.834895 O\n0.128436 0.085744 0.123205 O\n0.729584 0.176096 0.649581 O\n0.088990 0.461507 0.665106 O\n0.810610 0.573627 0.904370 O\n0.176096 0.729584 0.149581 O\n0.914255 0.871563 0.376796 O\n0.270414 0.823903 0.350420 O\n0.189389 0.426372 0.095631 O\n0.739571 0.598206 0.640733 O\n0.598206 0.739572 0.140733 O\n0.401793 0.260428 0.859268 O\n0.260427 0.401794 0.359268 O\n0.871563 0.914255 0.876796 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 2.7877888586559187,
"density_atomic": 0.07536747920072902,
"volume": 424.58631148818455,
"volume_molar": 7.990370414222038,
"formula_full": "Rb2 Be4 P6 O20",
"formula_reduced": "RbBe2P3O10",
"formula_anonymous": "AB2C3D10",
"energy_above_hull": 2.63052710625,
"spacegroup": 15
},
{
"id": "jvasp-22878",
"created_at": "2022-09-04T14:38:18.086532Z",
"updated_at": "2022-09-04T14:38:18.086574Z",
"structure_string": "K12 Nb4 Se16\n1.0\n9.640693 -0.000000 0.000000\n0.000000 9.702004 0.000000\n0.000000 0.000000 11.034027\nK Nb Se\n12 4 16\ndirect\n0.370952 0.588710 0.750000 K\n0.129048 0.088710 0.250000 K\n0.629047 0.411290 0.250000 K\n0.870952 0.911290 0.750000 K\n0.943621 0.707341 0.453895 K\n0.443621 0.792659 0.046105 K\n0.556378 0.207341 0.546105 K\n0.056379 0.292659 0.953895 K\n0.056379 0.292659 0.546105 K\n0.556378 0.207341 0.953895 K\n0.443621 0.792659 0.453895 K\n0.943621 0.707341 0.046105 K\n0.288157 0.015373 0.750000 Nb\n0.788157 0.484627 0.750000 Nb\n0.211843 0.515372 0.250000 Nb\n0.711843 0.984627 0.250000 Nb\n0.165486 0.948070 0.931419 Se\n0.665486 0.551929 0.568581 Se\n0.189811 0.763207 0.250000 Se\n0.689811 0.736793 0.250000 Se\n0.310189 0.263207 0.750000 Se\n0.810189 0.236793 0.750000 Se\n0.981289 0.414032 0.250000 Se\n0.481289 0.085968 0.250000 Se\n0.018711 0.585968 0.750000 Se\n0.165486 0.948070 0.568581 Se\n0.834513 0.051930 0.068581 Se\n0.665486 0.551929 0.931419 Se\n0.334514 0.448070 0.431419 Se\n0.834513 0.051930 0.431419 Se\n0.518710 0.914032 0.750000 Se\n0.334514 0.448070 0.068581 Se\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.385518330995795,
"density_atomic": 0.03100603502730832,
"volume": 1032.0571453852856,
"volume_molar": 19.42247938085617,
"formula_full": "K12 Nb4 Se16",
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"formula_anonymous": "AB3C4",
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"spacegroup": 62
},
{
"id": "jvasp-89268",
"created_at": "2022-09-04T14:38:12.172003Z",
"updated_at": "2022-09-04T14:38:12.172029Z",
"structure_string": "Pb8 C4 Br8 O12\n1.0\n8.381912 0.000000 0.000000\n0.000000 8.381912 -0.000000\n-0.000000 -0.000000 9.134068\nPb C Br O\n8 4 8 12\ndirect\n0.161142 0.661142 0.252295 Pb\n0.338858 0.161142 0.252295 Pb\n0.661142 0.838858 0.252295 Pb\n0.661142 0.838858 0.747705 Pb\n0.338858 0.161142 0.747705 Pb\n0.838858 0.338858 0.252295 Pb\n0.161142 0.661142 0.747705 Pb\n0.838858 0.338858 0.747705 Pb\n0.674820 0.174820 0.000000 C\n0.825180 0.674820 0.000000 C\n0.174820 0.325180 0.000000 C\n0.325180 0.825180 0.000000 C\n0.849963 0.650037 0.500000 Br\n0.650037 0.150037 0.500000 Br\n0.349963 0.849963 0.500000 Br\n0.500000 0.500000 0.232992 Br\n0.000000 0.000000 0.767008 Br\n0.500000 0.500000 0.767008 Br\n0.000000 0.000000 0.232992 Br\n0.150037 0.349963 0.500000 Br\n0.625343 0.125343 0.125675 O\n0.125343 0.374657 0.874326 O\n0.874657 0.625343 0.874326 O\n0.874657 0.625343 0.125675 O\n0.125343 0.374657 0.125675 O\n0.714193 0.785807 0.000000 O\n0.785807 0.285807 0.000000 O\n0.285807 0.214193 0.000000 O\n0.214193 0.714193 0.000000 O\n0.374657 0.874657 0.874326 O\n0.374657 0.874657 0.125675 O\n0.625343 0.125343 0.874326 O\n",
"nsites": 32,
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"elements": [
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"C",
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],
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"density": 6.564421586352158,
"density_atomic": 0.04986542719332338,
"volume": 641.7271805561624,
"volume_molar": 12.076785658834828,
"formula_full": "Pb8 C4 Br8 O12",
"formula_reduced": "Pb2CBr2O3",
"formula_anonymous": "AB2C2D3",
"energy_above_hull": 1.81704504375,
"spacegroup": 127
},
{
"id": "jvasp-25188",
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