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{
"id": "jvasp-52291",
"created_at": "2022-09-04T14:36:32.289990Z",
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"structure_string": "Sr4 Li1 Cu1 C2 O10\n1.0\n0.000000 5.543269 -0.000000\n2.771634 -2.771634 7.347557\n5.543269 0.000000 0.000000\nSr Li Cu C O\n4 1 1 2 10\ndirect\n0.114130 0.228260 0.385870 Sr\n0.385871 0.771740 0.114129 Sr\n0.614130 0.228260 0.885870 Sr\n0.885871 0.771740 0.614129 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Cu\n0.763147 0.526291 0.236854 C\n0.236855 0.473709 0.763146 C\n0.424175 0.559605 0.575826 O\n0.732619 0.993215 0.739401 O\n0.267383 0.006785 0.732618 O\n0.864569 0.440395 0.424174 O\n0.739402 0.006785 0.260598 O\n0.575827 0.440395 0.135431 O\n0.260599 0.993215 0.267382 O\n0.148363 0.296726 0.851637 O\n0.851638 0.703274 0.148362 O\n0.135432 0.559605 0.864568 O\n",
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{
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"updated_at": "2022-09-04T14:36:31.105411Z",
"structure_string": "Y2 Co6 Se4 Cl2 O16\n1.0\n6.273357 -0.000079 -0.006692\n-0.000032 6.898545 -0.001472\n0.009838 0.002461 9.386328\nY Co Se Cl O\n2 6 4 2 16\ndirect\n0.750001 0.736647 0.250000 Y\n0.250000 0.263354 0.750001 Y\n0.500000 -0.000000 0.000000 Co\n0.500000 -0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.250000 0.794824 0.750004 Co\n0.750002 0.205176 0.249996 Co\n0.000000 -0.000000 0.500000 Co\n0.750013 0.409448 0.563034 Se\n0.249989 0.590552 0.436966 Se\n0.250002 0.590545 0.063052 Se\n0.749999 0.409456 0.936949 Se\n0.749930 0.859179 0.750059 Cl\n0.250071 0.140822 0.249941 Cl\n0.033817 0.746533 0.412904 O\n0.466376 0.746362 0.413097 O\n0.533811 0.253488 0.912898 O\n0.250000 -0.012567 0.610982 O\n0.750000 0.012566 0.389018 O\n0.966361 0.253628 0.913071 O\n0.033640 0.746373 0.086929 O\n0.750006 0.012574 0.110983 O\n0.966184 0.253467 0.587097 O\n0.533625 0.253639 0.586904 O\n0.466190 0.746513 0.087102 O\n0.249770 0.574613 0.621927 O\n0.749804 0.425389 0.121906 O\n0.250197 0.574611 0.878094 O\n0.249995 -0.012574 0.889018 O\n0.750231 0.425387 0.378074 O\n",
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{
"id": "jvasp-96792",
"created_at": "2022-09-04T14:36:18.351512Z",
"updated_at": "2022-09-04T14:36:18.351538Z",
"structure_string": "K12 Na2 Au4 I2 O16\n1.0\n7.068512 0.000000 -0.371036\n0.000000 9.744818 0.000000\n0.031701 0.000000 10.115422\nK Na Au I O\n12 2 4 2 16\ndirect\n0.599493 0.664126 0.588587 K\n0.750000 0.351996 0.750000 K\n0.117324 0.820879 0.587002 K\n0.250000 0.155822 0.750000 K\n0.099493 0.335874 0.088587 K\n0.750000 0.844178 0.250000 K\n0.617324 0.179121 0.087002 K\n0.900506 0.664126 0.911412 K\n0.250000 0.648004 0.250000 K\n0.400506 0.335874 0.411412 K\n0.882675 0.179121 0.412998 K\n0.382675 0.820879 0.912998 K\n0.750000 0.505841 0.250000 Na\n0.250000 0.494159 0.750000 Na\n0.500000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.250000 0.044494 0.250000 Au\n0.750000 0.955506 0.750000 Au\n-0.000000 0.500000 0.500000 I\n0.500000 0.500000 -0.000000 I\n0.410156 0.336018 0.907921 O\n0.045044 0.417853 0.332055 O\n0.027233 0.944214 0.810077 O\n0.972766 0.055787 0.189922 O\n0.545044 0.582148 0.832055 O\n0.253997 0.573306 0.513012 O\n0.954955 0.582148 0.667944 O\n0.089843 0.336018 0.592079 O\n0.910156 0.663983 0.407921 O\n0.454955 0.417853 0.167944 O\n0.472767 0.944214 0.689922 O\n0.527233 0.055787 0.310077 O\n0.246002 0.573306 0.986987 O\n0.589843 0.663983 0.092079 O\n0.746002 0.426694 0.486987 O\n0.753997 0.426694 0.013012 O\n",
"nsites": 36,
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{
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"created_at": "2022-09-04T14:36:36.280636Z",
"updated_at": "2022-09-04T14:36:36.280664Z",
"structure_string": "Sr2 Fe2 Se2 O1 F2\n1.0\n3.975639 -0.000000 -0.854862\n-0.183794 3.971410 -0.854754\n0.031347 0.032396 9.817790\nSr Fe Se O F\n2 2 2 1 2\ndirect\n0.673659 0.673651 0.347317 Sr\n0.326343 0.326350 0.652683 Sr\n1.000001 0.500001 0.999999 Fe\n0.500001 0.000002 0.000003 Fe\n0.903574 0.903580 0.807144 Se\n0.096429 0.096421 0.192857 Se\n0.500001 0.500000 0.000000 O\n0.750001 0.249998 0.500001 F\n0.250001 0.750002 0.500000 F\n",
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{
"id": "jvasp-86626",
"created_at": "2022-09-04T14:36:18.444100Z",
"updated_at": "2022-09-04T14:36:18.444119Z",
"structure_string": "Sc1 Cr2 Ag1 H4 O10\n1.0\n5.626055 0.004443 -0.028490\n-2.800996 4.923245 -2.129153\n-0.012480 -0.033934 7.320560\nSc Cr Ag H O\n1 2 1 4 10\ndirect\n0.000000 0.000000 0.000000 Sc\n0.637338 0.236744 0.317790 Cr\n0.362663 0.763257 0.682210 Cr\n0.000000 0.000000 0.500000 Ag\n0.240193 0.490953 0.955677 H\n0.702708 0.436454 0.800378 H\n0.759807 0.509048 0.044324 H\n0.297292 0.563547 0.199623 H\n0.167363 0.918448 0.742528 O\n0.779378 0.580335 0.938814 O\n0.220622 0.419666 0.061187 O\n0.608387 0.298043 0.548987 O\n0.832637 0.081553 0.257473 O\n0.677713 0.966965 0.828898 O\n0.322288 0.033036 0.171103 O\n0.211403 0.475646 0.712303 O\n0.788597 0.524355 0.287698 O\n0.391614 0.701958 0.451014 O\n",
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{
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"created_at": "2022-09-04T14:36:09.417841Z",
"updated_at": "2022-09-04T14:36:09.417871Z",
"structure_string": "Na4 Cd4 H12 C12 O24\n1.0\n6.389318 -0.000000 0.000000\n0.000000 7.191735 0.000000\n0.000000 0.000000 14.499252\nNa Cd H C O\n4 4 12 12 24\ndirect\n0.750000 0.500000 0.279898 Na\n0.250000 0.500000 0.220102 Na\n0.750000 0.500000 0.779898 Na\n0.250000 0.500000 0.720102 Na\n0.750000 0.000000 0.427894 Cd\n0.250000 0.000000 0.572105 Cd\n0.750000 0.000000 0.927894 Cd\n0.250000 0.000000 0.072106 Cd\n0.693908 0.328096 0.073436 H\n0.193907 0.328096 0.926564 H\n0.306093 0.671904 0.926564 H\n0.806093 0.671904 0.073436 H\n0.500000 0.055852 0.750000 H\n0.693908 0.671904 0.573436 H\n0.193907 0.671904 0.426564 H\n0.500000 0.944149 0.250000 H\n0.306093 0.328096 0.426564 H\n0.000000 0.055852 0.250000 H\n0.000000 0.944149 0.750000 H\n0.806093 0.328096 0.573436 H\n0.859386 0.706650 0.589205 C\n0.140614 0.706650 0.910795 C\n0.140614 0.293350 0.410795 C\n0.359386 0.706650 0.410795 C\n0.000000 0.901145 0.250000 C\n0.359386 0.293350 0.910795 C\n0.500000 0.098856 0.250000 C\n0.640614 0.293350 0.589205 C\n0.500000 0.901145 0.750000 C\n0.859386 0.293350 0.089205 C\n0.000000 0.098856 0.750000 C\n0.640614 0.706650 0.089205 C\n0.103645 0.817696 0.187779 O\n0.546412 0.380608 0.650628 O\n0.103645 0.182305 0.687778 O\n0.396355 0.182305 0.187779 O\n0.061628 0.839894 0.959020 O\n0.953588 0.380608 0.150628 O\n0.546412 0.619393 0.150628 O\n0.896355 0.817696 0.312221 O\n0.938372 0.160107 0.040980 O\n0.561628 0.160107 0.540980 O\n0.953588 0.619393 0.650628 O\n0.896355 0.182305 0.812221 O\n0.561628 0.839894 0.040980 O\n0.603645 0.817696 0.812221 O\n0.438372 0.839894 0.459020 O\n0.938372 0.839894 0.540980 O\n0.046412 0.619393 0.849371 O\n0.061628 0.160107 0.459020 O\n0.603645 0.182305 0.312221 O\n0.438372 0.160107 0.959020 O\n0.453588 0.380608 0.849371 O\n0.046412 0.380608 0.349371 O\n0.396355 0.817696 0.687778 O\n0.453588 0.619393 0.349371 O\n",
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{
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"created_at": "2022-09-04T14:38:10.339469Z",
"updated_at": "2022-09-04T14:38:10.339488Z",
"structure_string": "Ba4 Li1 Cu1 C2 O10\n1.0\n5.465344 -0.000000 -1.931802\n-0.682823 5.422521 -1.931802\n0.005554 0.006297 8.712732\nBa Li Cu C O\n4 1 1 2 10\ndirect\n0.618363 0.118363 0.236727 Ba\n0.381636 0.881637 0.763273 Ba\n0.118363 0.618363 0.236727 Ba\n0.881636 0.381637 0.763273 Ba\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Cu\n0.727111 0.727111 0.454222 C\n0.272888 0.272889 0.545778 C\n0.629103 0.629104 0.535084 O\n0.094019 0.370896 0.464916 O\n0.905980 0.905980 0.535084 O\n0.370895 0.094020 0.464916 O\n0.230804 0.230804 0.003620 O\n0.772815 0.772815 0.003621 O\n0.227184 0.769196 0.996380 O\n0.641829 0.641830 0.283659 O\n0.358170 0.358171 0.716341 O\n0.769195 0.227185 0.996380 O\n",
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{
"id": "jvasp-33593",
"created_at": "2022-09-04T14:38:05.308941Z",
"updated_at": "2022-09-04T14:38:05.308951Z",
"structure_string": "Mo2 Pd2 H24 N8 O8\n1.0\n-3.732566 3.732770 7.773051\n3.732566 -3.732273 7.772812\n3.732566 3.732273 -7.772812\nMo Pd H N O\n2 2 24 8 8\ndirect\n0.875001 0.124999 0.750002 Mo\n0.124999 0.875002 0.249998 Mo\n0.375000 0.625001 0.750000 Pd\n0.625000 0.374999 0.250000 Pd\n0.014126 0.708348 0.528781 H\n0.679568 0.708347 0.194224 H\n0.708347 0.014119 0.028777 H\n0.485347 0.014122 0.805778 H\n0.679568 0.485345 0.971221 H\n0.708347 0.679569 0.694227 H\n0.485347 0.679569 0.471224 H\n0.985874 0.291653 0.471220 H\n0.320432 0.291653 0.805777 H\n0.291653 0.985881 0.971223 H\n0.014126 0.485346 0.305779 H\n0.985874 0.514655 0.694221 H\n0.514653 0.985878 0.194223 H\n0.309483 0.249644 0.440166 H\n0.249646 0.309480 0.940168 H\n0.869317 0.309478 0.559838 H\n0.309483 0.869317 0.059841 H\n0.750354 0.690521 0.059832 H\n0.690517 0.750357 0.559835 H\n0.130683 0.690522 0.440162 H\n0.690517 0.130683 0.940160 H\n0.514653 0.320431 0.528776 H\n0.291653 0.320432 0.305774 H\n0.320432 0.514656 0.028780 H\n0.651535 0.625605 0.025932 N\n0.099671 0.625604 0.474068 N\n0.625602 0.099669 0.974065 N\n0.625602 0.651536 0.525933 N\n0.348465 0.374396 0.974069 N\n0.900329 0.374397 0.525932 N\n0.374398 0.348464 0.474067 N\n0.374398 0.900331 0.025936 N\n0.255362 0.809496 0.445868 O\n0.190503 0.136368 0.445862 O\n0.136360 0.190503 0.945858 O\n0.744638 0.190505 0.554133 O\n0.190504 0.744642 0.054136 O\n0.809496 0.863632 0.554139 O\n0.863640 0.809498 0.054143 O\n0.809496 0.255359 0.945864 O\n",
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{
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"created_at": "2022-09-04T14:38:27.867109Z",
"updated_at": "2022-09-04T14:38:27.867121Z",
"structure_string": "K1 Be2 B1 O3 F2\n1.0\n4.152399 -0.037930 5.170293\n1.792569 3.745738 5.170293\n-0.060816 -0.037930 6.631037\nK Be B O F\n1 2 1 3 2\ndirect\n0.000000 0.000000 0.000000 K\n0.197983 0.197983 0.197983 Be\n0.802016 0.802017 0.802017 Be\n0.500000 0.500000 0.500000 B\n0.499999 0.191125 0.808875 O\n0.808875 0.500000 0.191125 O\n0.191125 0.808875 0.500000 O\n0.281988 0.281989 0.281988 F\n0.718011 0.718012 0.718011 F\n",
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{
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"created_at": "2022-09-04T14:38:05.645123Z",
"updated_at": "2022-09-04T14:38:05.645145Z",
"structure_string": "Na2 V2 Si2 C2 O14\n1.0\n0.000000 5.385802 -0.202287\n6.401461 0.000000 0.000000\n0.000000 -0.174690 -8.485385\nNa V Si C O\n2 2 2 2 14\ndirect\n0.851357 0.518100 0.164283 Na\n0.148642 0.018100 0.835718 Na\n0.228023 0.234099 0.337711 V\n0.771976 0.734099 0.662289 V\n0.276453 0.738682 0.433795 Si\n0.723547 0.238682 0.566206 Si\n0.380975 0.258216 0.063095 C\n0.619024 0.758216 0.936906 C\n0.475651 0.769874 0.813742 O\n0.768518 0.454548 0.666737 O\n0.786409 0.038039 0.672142 O\n0.086450 0.749323 0.588179 O\n0.435662 0.244302 0.501805 O\n0.564338 0.744302 0.498196 O\n0.524348 0.269874 0.186259 O\n0.213590 0.538039 0.327859 O\n0.231482 0.954548 0.333264 O\n0.857366 0.739076 0.888298 O\n0.142634 0.239076 0.111703 O\n0.554117 0.757889 0.076907 O\n0.913550 0.249323 0.411822 O\n0.445882 0.257889 0.923094 O\n",
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{
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"created_at": "2022-09-04T14:38:10.614672Z",
"updated_at": "2022-09-04T14:38:10.614693Z",
"structure_string": "Na4 Mn2 As2 C2 O14\n1.0\n0.000000 5.311906 -0.108412\n6.650796 0.000000 0.000000\n0.000000 -0.156654 -9.118072\nNa Mn As C O\n4 2 2 2 14\ndirect\n0.785039 0.498603 0.221187 Na\n0.785039 0.001398 0.221187 Na\n0.214962 0.501398 0.778812 Na\n0.214962 0.998603 0.778812 Na\n0.228661 0.250000 0.349218 Mn\n0.771340 0.750000 0.650782 Mn\n0.304932 0.750000 0.428082 As\n0.695069 0.250000 0.571918 As\n0.302543 0.250000 0.072254 C\n0.697459 0.750000 0.927746 C\n0.497523 0.750000 0.848154 O\n0.773898 0.044577 0.675853 O\n0.773898 0.455423 0.675853 O\n0.162326 0.750000 0.595585 O\n0.367489 0.250000 0.545784 O\n0.632513 0.750000 0.454215 O\n0.089114 0.250000 0.150364 O\n0.226103 0.544578 0.324146 O\n0.226103 0.955423 0.324146 O\n0.502478 0.250000 0.151845 O\n0.910887 0.750000 0.849635 O\n0.704212 0.750000 0.065387 O\n0.837676 0.250000 0.404415 O\n0.295789 0.250000 0.934613 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Na",
"Mn",
"As",
"C",
"O"
],
"chemical_system": "As-C-Mn-Na-O",
"density": 3.090278450661784,
"density_atomic": 0.07447867824391995,
"volume": 322.2398754365547,
"volume_molar": 8.085724534849163,
"formula_full": "Na4 Mn2 As2 C2 O14",
"formula_reduced": "Na2MnAsCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.712666790948276,
"spacegroup": 11
},
{
"id": "jvasp-35241",
"created_at": "2022-09-04T14:38:05.159633Z",
"updated_at": "2022-09-04T14:38:05.159655Z",
"structure_string": "Sr2 Cu1 C1 N2 O2\n1.0\n3.825920 -0.000000 0.000000\n0.000000 3.825920 -0.000000\n0.000000 0.000000 8.122920\nSr Cu C N O\n2 1 1 2 2\ndirect\n0.500000 0.500000 0.712910 Sr\n0.500000 0.500000 0.287090 Sr\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.847001 N\n0.000000 0.000000 0.152999 N\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 8,
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"elements": [
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"N",
"O"
],
"chemical_system": "C-Cu-N-O-Sr",
"density": 4.3406882761849435,
"density_atomic": 0.06728310753907239,
"volume": 118.9005724111995,
"volume_molar": 8.9504497938102,
"formula_full": "Sr2 Cu1 C1 N2 O2",
"formula_reduced": "Sr2CuC(NO)2",
"formula_anonymous": "ABC2D2E2",
"energy_above_hull": 2.67722082125,
"spacegroup": 123
}
]
}