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{
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{
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"structure_string": "Mg8 Fe4 O16\n1.0\n0.000000 4.953597 0.070483\n5.854539 0.000000 0.000000\n0.000000 -5.074028 -9.751781\nMg Fe O\n8 4 16\ndirect\n0.705800 0.122777 0.959683 Mg\n0.294200 0.622777 0.540317 Mg\n0.994743 0.626959 0.257206 Mg\n0.005258 0.126959 0.242795 Mg\n0.994742 0.873042 0.757206 Mg\n0.005258 0.373042 0.742794 Mg\n0.705800 0.377223 0.459683 Mg\n0.294201 0.877223 0.040317 Mg\n0.251531 0.375456 0.015236 Fe\n0.748470 0.875456 0.484764 Fe\n0.251531 0.124544 0.515236 Fe\n0.748469 0.624544 0.984764 Fe\n0.174421 0.605585 0.114951 O\n0.741576 0.634097 0.610910 O\n0.825579 0.105585 0.385049 O\n0.258424 0.134097 0.889090 O\n0.692232 0.386210 0.103705 O\n0.810390 0.653993 0.387027 O\n0.189611 0.346008 0.612974 O\n0.189611 0.153993 0.112974 O\n0.741576 0.865903 0.110910 O\n0.174421 0.894415 0.614951 O\n0.258424 0.365903 0.389091 O\n0.825579 0.394415 0.885049 O\n0.810389 0.846008 0.887027 O\n0.307769 0.886210 0.396295 O\n0.307769 0.613790 0.896295 O\n0.692232 0.113790 0.603705 O\n",
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{
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"structure_string": "Rb4 Ge4 Bi4 S16\n1.0\n0.000000 6.634649 -0.007339\n6.811080 0.000000 0.000000\n0.000000 -5.624196 -16.935074\nRb Ge Bi S\n4 4 4 16\ndirect\n0.275130 0.746760 0.533868 Rb\n0.724869 0.246760 0.966132 Rb\n0.724870 0.253240 0.466132 Rb\n0.275130 0.753240 0.033868 Rb\n0.206377 0.230677 0.658654 Ge\n0.793622 0.730677 0.841346 Ge\n0.793623 0.769323 0.341346 Ge\n0.206377 0.269323 0.158654 Ge\n0.761673 0.215330 0.220681 Bi\n0.761673 0.284670 0.720681 Bi\n0.238327 0.715330 0.279319 Bi\n0.238326 0.784670 0.779319 Bi\n0.582950 0.826382 0.216814 S\n-0.002401 0.501547 0.355798 S\n0.582950 0.673618 0.716814 S\n0.586901 0.757933 0.418176 S\n0.030246 0.012244 0.364189 S\n0.413098 0.242067 0.581824 S\n0.969753 0.987756 0.635811 S\n0.586901 0.742067 0.918176 S\n0.417050 0.326382 0.283186 S\n-0.002401 -0.001547 0.855798 S\n0.002400 0.498454 0.644202 S\n0.002400 0.001547 0.144202 S\n0.417049 0.173618 0.783186 S\n0.969754 0.512244 0.135811 S\n0.413099 0.257933 0.081824 S\n0.030246 0.487756 0.864189 S\n",
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{
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"created_at": "2022-09-04T14:38:20.098826Z",
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"structure_string": "Na6 Sc2 F12\n1.0\n0.000000 5.580506 -0.011609\n5.838205 0.000000 0.000000\n0.000000 -5.450045 -8.096378\nNa Sc F\n6 2 12\ndirect\n0.723275 0.559848 0.741917 Na\n0.276725 0.059849 0.758084 Na\n0.276725 0.440151 0.258084 Na\n0.723275 0.940151 0.241917 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n-0.000000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.896531 0.566357 0.268009 F\n0.103469 0.066358 0.231991 F\n0.353915 0.179099 0.056194 F\n0.646085 0.679098 0.443806 F\n0.646085 0.820900 0.943806 F\n0.249000 0.712485 0.078600 F\n0.751000 0.287514 0.921401 F\n0.249000 0.787513 0.578600 F\n0.896531 0.933642 0.768010 F\n0.751001 0.212486 0.421400 F\n0.353915 0.320901 0.556195 F\n0.103469 0.433642 0.731991 F\n",
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{
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"structure_string": "Na6 Mn2 F12\n1.0\n0.000000 5.452471 -0.002504\n5.688945 0.000000 0.000000\n0.000000 -5.202815 -8.154820\nNa Mn F\n6 2 12\ndirect\n0.234074 0.439524 0.247269 Na\n0.765925 0.939524 0.252730 Na\n0.765924 0.560477 0.752730 Na\n0.234074 0.060477 0.747269 Na\n0.500000 0.500000 -0.000000 Na\n0.499999 0.000000 0.500000 Na\n-0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.359402 0.441087 0.736932 F\n0.640596 0.941088 0.763068 F\n0.220971 0.825580 0.939233 F\n0.779027 0.325580 0.560766 F\n0.779027 0.174420 0.060766 F\n0.095568 0.279391 0.931847 F\n0.904430 0.720610 0.068152 F\n0.095569 0.220610 0.431847 F\n0.359402 0.058913 0.236932 F\n0.904430 0.779391 0.568152 F\n0.220971 0.674421 0.439233 F\n0.640597 0.558914 0.263068 F\n",
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{
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"updated_at": "2022-09-04T14:38:20.070003Z",
"structure_string": "K4 Au4 Br16\n1.0\n0.000000 9.008381 0.088585\n6.634141 0.000000 0.000000\n0.000000 -1.778078 -12.749240\nK Au Br\n4 4 16\ndirect\n0.203796 0.557674 0.181318 K\n0.203796 0.942325 0.681318 K\n0.796204 0.442325 0.818683 K\n0.796204 0.057675 0.318683 K\n0.500000 0.500000 0.500000 Au\n0.500000 0.000000 0.000000 Au\n-0.000000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.493954 0.340413 0.325796 Br\n0.506045 0.840413 0.174205 Br\n0.096561 0.442578 0.688232 Br\n0.903439 0.942578 0.811768 Br\n0.903439 0.557422 0.311768 Br\n0.096561 0.057422 0.188232 Br\n0.856869 0.798190 0.544656 Br\n0.333767 0.726417 0.921344 Br\n0.143130 0.201810 0.455344 Br\n0.856870 0.701810 0.044656 Br\n0.493954 0.159587 0.825796 Br\n0.333767 0.773582 0.421344 Br\n0.666232 0.273582 0.078657 Br\n0.666232 0.226417 0.578657 Br\n0.143130 0.298190 0.955344 Br\n0.506045 0.659587 0.674205 Br\n",
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{
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"created_at": "2022-09-04T14:38:20.160484Z",
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"structure_string": "Rb8 Al8 B8 O28\n1.0\n0.000000 8.863194 -0.095884\n7.627686 0.000000 0.000000\n0.000000 -2.761907 -11.499283\nRb Al B O\n8 8 8 28\ndirect\n0.970605 0.357053 0.874696 Rb\n0.029394 0.857054 0.625304 Rb\n0.544204 0.864615 0.144881 Rb\n0.455795 0.364615 0.355119 Rb\n0.544204 0.635386 0.644880 Rb\n0.029394 0.642947 0.125304 Rb\n0.970605 0.142947 0.374696 Rb\n0.455795 0.135385 0.855119 Rb\n0.656474 0.125637 0.621029 Al\n0.814939 0.915130 0.864565 Al\n0.185060 0.084870 0.135435 Al\n0.185060 0.415130 0.635435 Al\n0.343525 0.625637 0.878970 Al\n0.656474 0.374364 0.121029 Al\n0.343525 0.874364 0.378970 Al\n0.814939 0.584871 0.364565 Al\n0.313877 0.390573 0.065318 B\n0.158676 0.917728 0.908745 B\n0.686122 0.890573 0.434682 B\n0.841323 0.082272 0.091255 B\n0.158677 0.582272 0.408745 B\n0.313877 0.109427 0.565317 B\n0.841323 0.417728 0.591255 B\n0.686122 0.609428 0.934682 B\n0.761245 0.322538 0.658404 O\n0.280297 0.541541 0.000770 O\n0.238754 0.822538 0.841595 O\n0.804602 0.686455 0.892999 O\n0.234877 0.969732 0.018009 O\n0.719702 0.041541 0.499230 O\n0.991869 0.033605 0.138985 O\n0.238754 0.677463 0.341595 O\n0.195396 0.186454 0.607000 O\n0.458331 0.185640 0.588131 O\n0.008130 0.966396 0.861015 O\n0.690626 0.524687 0.234716 O\n0.761245 0.177462 0.158404 O\n0.804603 0.813546 0.392999 O\n0.458331 0.314360 0.088132 O\n0.765122 0.469732 0.481991 O\n0.765122 0.030269 0.981991 O\n0.195397 0.313546 0.107000 O\n0.991869 0.466396 0.638985 O\n0.541668 0.814360 0.411868 O\n0.008130 0.533605 0.361015 O\n0.719702 0.458459 -0.000770 O\n0.309373 0.024687 0.265284 O\n0.280297 0.958460 0.500770 O\n0.309373 0.475314 0.765284 O\n0.234877 0.530269 0.518008 O\n0.541668 0.685640 0.911868 O\n0.690626 0.975314 0.734716 O\n",
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{
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"created_at": "2022-09-04T14:38:20.368751Z",
"updated_at": "2022-09-04T14:38:20.368771Z",
"structure_string": "Sm4 Mn2 Ni2 O12\n1.0\n0.000000 5.331990 -0.000372\n5.567448 0.000000 0.000000\n0.000000 -5.297684 -7.613791\nSm Mn Ni O\n4 2 2 12\ndirect\n0.765507 0.437340 0.250539 Sm\n0.765508 0.062660 0.750539 Sm\n0.234493 0.562661 0.749460 Sm\n0.234492 0.937340 0.249460 Sm\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.259777 0.288371 0.952616 O\n0.740224 0.788371 0.547384 O\n0.259776 0.211629 0.452616 O\n0.654946 0.478011 0.743707 O\n0.837146 0.195612 0.045060 O\n0.162855 0.804388 0.954940 O\n0.345054 0.521989 0.256293 O\n0.837146 0.304388 0.545060 O\n0.162854 0.695612 0.454940 O\n0.345054 0.978011 0.756293 O\n0.654946 0.021989 0.243707 O\n0.740224 0.711630 0.047384 O\n",
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{
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"structure_string": "Na20 Si4 As12\n1.0\n0.000000 8.224003 0.019453\n7.507637 0.000000 0.000000\n0.000000 -8.147120 -13.437185\nNa Si As\n20 4 12\ndirect\n0.560417 0.504548 0.242224 Na\n0.833024 0.349548 0.758209 Na\n0.166976 0.849548 0.741792 Na\n0.833024 0.150452 0.258209 Na\n0.158022 0.162990 0.580827 Na\n0.841979 0.662990 0.919173 Na\n0.841979 0.837011 0.419173 Na\n0.158021 0.337010 0.080827 Na\n0.085149 0.017381 0.912133 Na\n0.914851 0.517382 0.587868 Na\n0.166976 0.650452 0.241792 Na\n0.085149 0.482619 0.412133 Na\n0.248385 0.532575 0.915893 Na\n0.751616 0.032575 0.584108 Na\n0.751615 0.467425 0.084107 Na\n0.248385 0.967425 0.415893 Na\n0.560417 0.995453 0.742224 Na\n0.914851 0.982619 0.087868 Na\n0.439583 0.495453 0.757777 Na\n0.439583 0.004548 0.257777 Na\n0.515042 0.858741 0.085917 Si\n0.484958 0.358740 0.414083 Si\n0.484958 0.141260 0.914084 Si\n0.515042 0.641260 0.585917 Si\n0.522948 0.812855 0.933711 As\n0.761801 0.238321 0.419123 As\n0.238199 0.738321 0.080877 As\n0.238199 0.761680 0.580878 As\n0.761801 0.261680 0.919123 As\n0.188474 0.264014 0.273191 As\n0.811526 0.764014 0.226809 As\n0.811526 0.735987 0.726810 As\n0.188474 0.235986 0.773191 As\n0.477052 0.187145 0.066289 As\n0.522948 0.687146 0.433711 As\n0.477052 0.312855 0.566289 As\n",
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{
"id": "jvasp-26748",
"created_at": "2022-09-04T14:38:20.439971Z",
"updated_at": "2022-09-04T14:38:20.439999Z",
"structure_string": "Na8 Cu4 Sb4 S12\n1.0\n0.000000 5.838598 -0.065706\n17.209558 0.000000 0.000000\n0.000000 -3.107589 -6.192253\nNa Cu Sb S\n8 4 4 12\ndirect\n0.846324 0.037420 0.692200 Na\n0.153676 0.537420 0.807800 Na\n0.568939 0.108152 0.122749 Na\n0.431062 0.608152 0.377251 Na\n0.431062 0.891848 0.877251 Na\n0.568938 0.391848 0.622749 Na\n0.153676 0.962580 0.307800 Na\n0.846325 0.462580 0.192201 Na\n0.867595 0.209099 0.895049 Cu\n0.867596 0.290901 0.395049 Cu\n0.132405 0.790901 0.104951 Cu\n0.132405 0.709099 0.604951 Cu\n0.743099 0.673136 0.012718 Sb\n0.256901 0.326864 0.987282 Sb\n0.743099 0.826864 0.512718 Sb\n0.256901 0.173136 0.487282 Sb\n0.710303 0.192880 0.532772 S\n0.655879 0.946239 0.302154 S\n0.923944 0.612338 0.373250 S\n0.655879 0.553761 0.802154 S\n0.710303 0.307120 0.032772 S\n0.289697 0.692880 0.967228 S\n0.076057 0.112338 0.126750 S\n0.344121 0.053761 0.697846 S\n0.344121 0.446239 0.197846 S\n0.289698 0.807120 0.467228 S\n0.923943 0.887663 0.873250 S\n0.076057 0.387663 0.626750 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Na",
"Cu",
"Sb",
"S"
],
"chemical_system": "Cu-Na-S-Sb",
"density": 3.4763359443238486,
"density_atomic": 0.04474919071386388,
"volume": 625.7096397348978,
"volume_molar": 13.457541162044441,
"formula_full": "Na8 Cu4 Sb4 S12",
"formula_reduced": "Na2CuSbS3",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 0.7789535071428572,
"spacegroup": 14
},
{
"id": "jvasp-119338",
"created_at": "2022-09-04T14:38:26.030875Z",
"updated_at": "2022-09-04T14:38:26.030906Z",
"structure_string": "Mn4 O4 F4\n1.0\n5.085214 -0.000066 -0.125255\n0.000046 4.572461 -0.000031\n0.166015 0.000037 5.654887\nMn O F\n4 4 4\ndirect\n0.224345 0.481947 0.655125 Mn\n0.224347 0.018053 0.155128 Mn\n0.775653 0.981945 0.844872 Mn\n0.775653 0.518052 0.344874 Mn\n0.082595 0.219464 0.885502 O\n0.082593 0.280538 0.385503 O\n0.917407 0.719461 0.614497 O\n0.917404 0.780535 0.114497 O\n0.427589 0.758234 0.880310 F\n0.427592 0.741764 0.380310 F\n0.572408 0.258236 0.619689 F\n0.572410 0.241766 0.119691 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.539884625732037,
"density_atomic": 0.091197753088294,
"volume": 131.58218918378483,
"volume_molar": 6.603387206447515,
"formula_full": "Mn4 O4 F4",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy_above_hull": 1.22313700795977,
"spacegroup": 14
}
]
}