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{
"id": "jvasp-96985",
"created_at": "2022-09-04T14:36:21.371911Z",
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"structure_string": "Al8 Co2 B4 O20\n1.0\n4.387094 0.000000 0.000000\n0.000000 6.873026 -2.301675\n0.000000 -0.000329 9.601406\nAl Co B O\n8 2 4 20\ndirect\n0.519960 0.702738 0.331663 Al\n0.480039 0.297263 0.668339 Al\n0.005618 0.075513 0.391476 Al\n0.994381 0.924488 0.608525 Al\n0.505617 0.924488 0.108525 Al\n0.494382 0.075513 0.891476 Al\n0.019961 0.297263 0.168338 Al\n0.980039 0.702738 0.831663 Al\n0.000000 0.500000 0.500001 Co\n0.500000 0.500000 0.000000 Co\n0.070184 0.708626 0.148893 B\n0.929815 0.291375 0.851108 B\n0.429816 0.708625 0.648893 B\n0.570184 0.291375 0.351108 B\n0.741718 0.120458 0.242897 O\n0.258281 0.879543 0.757104 O\n0.800571 0.288949 0.995515 O\n0.207238 0.541393 0.185443 O\n0.240897 0.281482 0.344611 O\n0.758280 0.120458 0.742898 O\n0.199428 0.711052 0.004486 O\n0.292761 0.541393 0.685443 O\n0.716597 0.887598 0.938528 O\n0.759102 0.718519 0.655390 O\n0.259102 0.281482 0.844611 O\n0.216597 0.112402 0.561473 O\n0.792761 0.458607 0.814559 O\n0.699427 0.288949 0.495515 O\n0.783402 0.887598 0.438528 O\n0.300572 0.711052 0.504486 O\n0.707238 0.458607 0.314558 O\n0.740897 0.718519 0.155390 O\n0.283402 0.112402 0.061473 O\n0.241719 0.879543 0.257103 O\n",
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{
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"created_at": "2022-09-04T14:36:22.118111Z",
"updated_at": "2022-09-04T14:36:22.118136Z",
"structure_string": "C4 S4 Cl8\n1.0\n5.920358 0.000000 0.000000\n0.000000 6.290294 -0.956849\n0.000000 -0.007342 9.236641\nC S Cl\n4 4 8\ndirect\n0.413824 0.670629 0.549963 C\n0.586176 0.329370 0.450037 C\n0.913824 0.329371 0.950037 C\n0.086176 0.670629 0.049963 C\n0.566397 0.582560 0.379171 S\n0.433603 0.417440 0.620829 S\n0.933603 0.582560 0.879171 S\n0.066397 0.417440 0.120829 S\n0.947971 0.884423 0.166595 Cl\n0.630010 0.247125 0.978297 Cl\n0.052029 0.115576 0.833405 Cl\n0.130010 0.752874 0.521703 Cl\n0.447971 0.115576 0.333405 Cl\n0.869991 0.247125 0.478297 Cl\n0.369990 0.752874 0.021703 Cl\n0.552029 0.884424 0.666595 Cl\n",
"nsites": 16,
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"elements": [
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{
"id": "jvasp-88246",
"created_at": "2022-09-04T14:36:21.951190Z",
"updated_at": "2022-09-04T14:36:21.951217Z",
"structure_string": "P4 H12 O16\n1.0\n6.057224 0.000000 -0.563816\n0.000000 5.315484 0.000000\n-0.176163 0.000000 9.800900\nP H O\n4 12 16\ndirect\n0.216796 0.209082 0.665916 P\n0.783204 0.709082 0.834084 P\n0.783204 0.790917 0.334084 P\n0.216796 0.290918 0.165916 P\n0.539510 0.105702 0.332402 H\n0.539510 0.394297 0.832402 H\n0.460490 0.894297 0.667598 H\n0.869518 0.436422 0.155796 H\n0.130482 0.936422 0.344203 H\n0.460489 0.605702 0.167598 H\n0.869518 0.063577 0.655796 H\n0.298981 0.167636 0.962521 H\n0.701019 0.667636 0.537479 H\n0.701019 0.832363 0.037479 H\n0.298981 0.332363 0.462521 H\n0.130482 0.563577 0.844203 H\n0.704465 0.432419 0.847089 O\n0.295535 0.932419 0.652910 O\n0.283135 0.177439 0.308269 O\n0.716864 0.677439 0.191731 O\n0.716864 0.822560 0.691731 O\n0.283136 0.322560 0.808269 O\n0.962358 0.291461 0.126990 O\n0.962359 0.208538 0.626990 O\n0.037642 0.708538 0.873009 O\n0.319562 0.116514 0.061823 O\n0.680438 0.616513 0.438177 O\n0.680438 0.883485 0.938177 O\n0.319562 0.383486 0.561823 O\n0.704465 0.067580 0.347089 O\n0.037641 0.791461 0.373009 O\n0.295535 0.567580 0.152910 O\n",
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{
"id": "jvasp-97651",
"created_at": "2022-09-04T14:36:22.038856Z",
"updated_at": "2022-09-04T14:36:22.038871Z",
"structure_string": "P4 H12 O16\n1.0\n5.678820 0.000000 -0.490185\n0.000000 4.762627 0.000000\n0.060530 0.000000 11.331071\nP H O\n4 12 16\ndirect\n0.207660 0.185123 0.637485 P\n0.792340 0.685123 0.862514 P\n0.792340 0.814878 0.362514 P\n0.207660 0.314878 0.137485 P\n0.525111 0.147656 0.324185 H\n0.525111 0.352344 0.824185 H\n0.474889 0.852345 0.675815 H\n0.856531 0.486805 0.172604 H\n0.143469 0.986806 0.327395 H\n0.474889 0.647657 0.175815 H\n0.856531 0.013195 0.672604 H\n0.275510 0.933712 0.039372 H\n0.724490 0.433712 0.460627 H\n0.724490 0.066289 0.960627 H\n0.275510 0.566289 0.539372 H\n0.143469 0.513195 0.827395 H\n0.680826 0.386694 0.875299 O\n0.319174 0.886694 0.624701 O\n0.289106 0.182460 0.255382 O\n0.710894 0.682460 0.244618 O\n0.710894 0.817541 0.744618 O\n0.289106 0.317541 0.755382 O\n0.935599 0.347150 0.119300 O\n0.935599 0.152851 0.619300 O\n0.064401 0.652851 0.880700 O\n0.278085 0.140670 0.028304 O\n0.721915 0.640670 0.471695 O\n0.721915 0.859331 0.971695 O\n0.278085 0.359331 0.528304 O\n0.680826 0.113307 0.375299 O\n0.064401 0.847150 0.380700 O\n0.319174 0.613307 0.124701 O\n",
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{
"id": "jvasp-43558",
"created_at": "2022-09-04T14:36:22.238192Z",
"updated_at": "2022-09-04T14:36:22.238207Z",
"structure_string": "Mn6 O8 F4\n1.0\n0.000000 4.508370 0.027274\n4.525682 0.000000 0.000000\n0.000000 -4.529861 -8.860467\nMn O F\n6 8 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.305744 0.018839 0.341824 Mn\n0.694257 0.981161 0.658177 Mn\n0.305744 0.481161 0.841824 Mn\n0.694257 0.518839 0.158177 Mn\n0.000000 0.500000 0.500000 Mn\n0.295797 0.802749 0.501204 O\n0.977047 0.819539 0.167564 O\n0.022954 0.319540 0.332437 O\n0.704205 0.302749 0.998797 O\n0.295796 0.697250 0.001203 O\n0.022954 0.180460 0.832437 O\n0.704204 0.197250 0.498797 O\n0.977047 0.680460 0.667564 O\n0.371775 0.294282 0.666652 F\n0.371775 0.205718 0.166652 F\n0.628226 0.705717 0.333349 F\n0.628226 0.794282 0.833349 F\n",
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"density_atomic": 0.09987518387070421,
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"formula_full": "Mn6 O8 F4",
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{
"id": "jvasp-28381",
"created_at": "2022-09-04T14:36:22.383491Z",
"updated_at": "2022-09-04T14:36:22.383516Z",
"structure_string": "Pd2 Cl4\n1.0\n5.230532 0.000000 -1.660868\n0.000000 3.954132 0.000000\n-0.000873 0.000000 6.496072\nPd Cl\n2 4\ndirect\n0.000000 0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.257877 0.247526 0.315295 Cl\n0.742123 0.747526 0.184705 Cl\n0.742123 0.752473 0.684705 Cl\n0.257877 0.252474 0.815294 Cl\n",
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"volume": 134.34741774671747,
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"formula_full": "Pd2 Cl4",
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{
"id": "jvasp-96827",
"created_at": "2022-09-04T14:36:22.384017Z",
"updated_at": "2022-09-04T14:36:22.384044Z",
"structure_string": "Sr4 Ni2 Se4 Cl4 O12\n1.0\n5.377904 0.000000 -0.267356\n0.000000 6.447730 0.000000\n-0.076511 0.000000 12.153205\nSr Ni Se Cl O\n4 2 4 4 12\ndirect\n0.485394 0.802718 0.265248 Sr\n0.514605 0.197282 0.734752 Sr\n0.014605 0.302718 0.234752 Sr\n0.985394 0.697282 0.765248 Sr\n0.500000 0.500000 -0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.507818 0.261247 0.429821 Se\n0.007818 0.238753 0.929821 Se\n0.992181 0.761247 0.070179 Se\n0.492182 0.738753 0.570179 Se\n0.952544 0.676932 0.397511 Cl\n0.047456 0.323068 0.602489 Cl\n0.452544 0.823068 0.897512 Cl\n0.547455 0.176932 0.102488 Cl\n0.243186 0.874882 0.621829 O\n0.256814 0.374882 0.878171 O\n0.279110 0.073686 0.395657 O\n0.937950 0.068006 0.825926 O\n0.743186 0.625118 0.121829 O\n0.779110 0.426314 0.895657 O\n0.562049 0.568006 0.674074 O\n0.437950 0.431994 0.325926 O\n0.062050 0.931994 0.174074 O\n0.220890 0.573686 0.104343 O\n0.756813 0.125118 0.378171 O\n0.720890 0.926314 0.604343 O\n",
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{
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"created_at": "2022-09-04T14:36:30.996197Z",
"updated_at": "2022-09-04T14:36:30.996219Z",
"structure_string": "Pt2 S4 Cl16\n1.0\n0.000000 6.223151 -0.070219\n7.128407 0.000000 0.000000\n0.000000 -2.043965 -12.167527\nPt S Cl\n2 4 16\ndirect\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.700360 0.788150 0.978947 S\n0.700360 0.711851 0.478947 S\n0.299640 0.211850 0.021054 S\n0.299641 0.288150 0.521054 S\n0.256904 0.664055 0.624645 Cl\n0.743097 0.164055 0.875355 Cl\n0.743097 0.335946 0.375355 Cl\n0.256903 0.835946 0.124645 Cl\n0.297928 0.159033 0.666871 Cl\n0.702073 0.659033 0.833129 Cl\n0.702073 0.840968 0.333129 Cl\n0.219484 0.075020 0.413228 Cl\n0.780516 0.575020 0.086773 Cl\n0.171698 0.894586 0.854225 Cl\n0.219485 0.424980 0.913228 Cl\n0.780516 0.924981 0.586773 Cl\n0.828303 0.105415 0.145775 Cl\n0.171698 0.605415 0.354225 Cl\n0.297928 0.340967 0.166871 Cl\n0.828303 0.394586 0.645775 Cl\n",
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{
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"created_at": "2022-09-04T14:36:31.207197Z",
"updated_at": "2022-09-04T14:36:31.207225Z",
"structure_string": "Cd6 Cl4 O4\n1.0\n0.000000 6.452805 -0.021523\n6.791419 0.000000 0.000000\n0.000000 -2.918061 -6.042048\nCd Cl O\n6 4 4\ndirect\n0.410731 0.874660 0.767102 Cd\n0.589269 0.374660 0.732898 Cd\n0.589269 0.125340 0.232898 Cd\n0.410730 0.625340 0.267101 Cd\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.808856 0.635737 0.066774 Cl\n0.191143 0.135737 0.433226 Cl\n0.808856 0.864264 0.566774 Cl\n0.191143 0.364264 0.933226 Cl\n0.332423 0.613396 0.562832 O\n0.667577 0.113396 0.937168 O\n0.667577 0.386604 0.437168 O\n0.332422 0.886604 0.062832 O\n",
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"formula_full": "Cd6 Cl4 O4",
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"formula_anonymous": "A2B2C3",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-47646",
"created_at": "2022-09-04T14:36:31.588019Z",
"updated_at": "2022-09-04T14:36:31.588048Z",
"structure_string": "Li2 Ag2 F8\n1.0\n0.000000 5.940754 0.096828\n4.835905 0.000000 0.000000\n0.000000 -3.267563 -5.481092\nLi Ag F\n2 2 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.324110 0.224148 0.155749 F\n0.675889 0.724149 0.344250 F\n0.820252 0.208758 0.691196 F\n0.179747 0.708759 0.808803 F\n0.820252 0.291242 0.191197 F\n0.179747 0.791243 0.308803 F\n0.324110 0.275852 0.655749 F\n0.675890 0.775853 0.844250 F\n",
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{
"id": "jvasp-96891",
"created_at": "2022-09-04T14:36:31.371375Z",
"updated_at": "2022-09-04T14:36:31.371396Z",
"structure_string": "Zn8 As16\n1.0\n7.768872 0.000000 0.000000\n0.000000 7.931889 -1.739809\n0.000000 -0.018556 9.399148\nZn As\n8 16\ndirect\n0.749460 0.393916 0.079911 Zn\n0.249460 0.106083 0.920089 Zn\n0.250540 0.606083 0.920088 Zn\n0.750540 0.893916 0.079911 Zn\n0.101311 0.223423 0.389329 Zn\n0.601311 0.276577 0.610671 Zn\n0.898689 0.776577 0.610671 Zn\n0.398689 0.723423 0.389329 Zn\n0.755702 0.107231 0.932431 As\n0.255702 0.392769 0.067569 As\n0.006281 0.937651 0.244009 As\n0.506281 0.562349 0.755990 As\n0.993719 0.062349 0.755990 As\n0.493719 0.437651 0.244010 As\n0.489004 0.932040 0.238399 As\n0.074802 0.719624 0.385640 As\n0.510995 0.067959 0.761601 As\n0.010996 0.432040 0.238399 As\n0.744297 0.607231 0.932431 As\n0.574802 0.780375 0.614360 As\n0.925198 0.280375 0.614360 As\n0.425198 0.219624 0.385640 As\n0.989004 0.567960 0.761601 As\n0.244298 0.892769 0.067569 As\n",
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{
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"created_at": "2022-09-04T14:36:31.502478Z",
"updated_at": "2022-09-04T14:36:31.502508Z",
"structure_string": "Ti4 Br16\n1.0\n0.000000 10.150710 0.036075\n6.791957 0.000000 0.000000\n0.000000 -2.042607 -9.940887\nTi Br\n4 16\ndirect\n0.630631 0.421038 0.750197 Ti\n0.869369 0.921038 0.249804 Ti\n0.369368 0.578963 0.249804 Ti\n0.130631 0.078962 0.750197 Ti\n0.051312 0.082532 0.190440 Br\n0.448688 0.582532 0.809561 Br\n0.196156 0.914345 0.572305 Br\n0.303844 0.414345 0.427695 Br\n0.803844 0.085655 0.427696 Br\n0.696156 0.585655 0.572306 Br\n0.072381 0.403169 0.687878 Br\n0.927619 0.596831 0.312123 Br\n0.551312 0.417468 0.190440 Br\n0.572381 0.096831 0.687878 Br\n0.310474 0.077656 0.934580 Br\n0.189526 0.577657 0.065421 Br\n0.689526 0.922344 0.065421 Br\n0.810474 0.422344 0.934580 Br\n0.427619 0.903169 0.312123 Br\n0.948688 0.917468 0.809561 Br\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ti",
"Br"
],
"chemical_system": "Br-Ti",
"density": 3.5640772994329373,
"density_atomic": 0.02920322189614635,
"volume": 684.8559405919248,
"volume_molar": 20.621494372833844,
"formula_full": "Ti4 Br16",
"formula_reduced": "TiBr4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.4998269506666669,
"spacegroup": 14
}
]
}