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{
"id": "jvasp-112736",
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"updated_at": "2022-09-04T14:38:42.035534Z",
"structure_string": "La3 Mg2 Ti1 S8\n1.0\n6.982096 -0.000120 4.031591\n2.327863 6.425085 4.030823\n-0.000461 0.000202 8.061957\nLa Mg Ti S\n3 2 1 8\ndirect\n0.499999 0.500010 0.499992 La\n0.500002 0.499992 -0.000001 La\n0.999997 0.499998 0.500004 La\n0.874876 0.875436 0.874849 Mg\n0.125129 0.124564 0.125150 Mg\n0.500004 -0.000001 0.500005 Ti\n0.729569 0.778549 0.729606 S\n0.270422 0.221459 0.737721 S\n0.250632 0.748045 0.250662 S\n0.737705 0.221412 0.270436 S\n0.749361 0.251956 0.749325 S\n0.262298 0.778588 0.729565 S\n0.270428 0.221443 0.270405 S\n0.729583 0.778547 0.262278 S\n",
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{
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"structure_string": "Sr3 Li6 Si3 O12\n1.0\n5.036270 -0.000000 0.000000\n-2.518135 4.361538 0.000000\n-0.000000 -0.000000 12.486220\nSr Li Si O\n3 6 3 12\ndirect\n0.416019 0.000000 0.833333 Sr\n0.583981 0.583981 0.500000 Sr\n0.000000 0.416019 0.166667 Sr\n0.663436 0.591506 0.745896 Li\n0.928071 0.336565 0.412562 Li\n0.408494 0.071930 0.079229 Li\n0.336566 0.928071 0.587438 Li\n0.591506 0.663436 0.254104 Li\n0.071930 0.408495 0.920771 Li\n0.721523 0.721523 -0.000000 Si\n0.000000 0.278478 0.666667 Si\n0.278477 0.000000 0.333333 Si\n0.761055 0.068868 0.003418 O\n0.547927 0.512266 0.106813 O\n0.964341 0.452074 0.773480 O\n0.487735 0.035660 0.440146 O\n0.452075 0.964341 0.226520 O\n0.512266 0.547927 0.893188 O\n0.035660 0.487735 0.559855 O\n0.068869 0.761055 0.996582 O\n0.692188 0.931133 0.663248 O\n0.238946 0.307813 0.329915 O\n0.931133 0.692187 0.336752 O\n0.307813 0.238945 0.670085 O\n",
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{
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"updated_at": "2022-09-04T14:38:35.641664Z",
"structure_string": "Cu4 Te4 Cl4 O10\n1.0\n7.602315 -0.000000 -0.000000\n0.000000 7.602315 0.000000\n-0.000000 0.000000 6.382054\nCu Te Cl O\n4 4 4 10\ndirect\n0.452007 0.735388 0.844158 Cu\n0.547994 0.264612 0.844158 Cu\n0.735388 0.547994 0.155842 Cu\n0.264612 0.452007 0.155842 Cu\n0.654008 0.169905 0.359221 Te\n0.169905 0.345993 0.640778 Te\n0.830096 0.654008 0.640778 Te\n0.345993 0.830096 0.359221 Te\n0.093252 0.213352 0.195662 Cl\n0.906749 0.786649 0.195662 Cl\n0.786649 0.093252 0.804338 Cl\n0.213352 0.906749 0.804338 Cl\n0.668051 0.591400 0.862412 O\n0.500000 0.000000 0.214240 O\n0.331949 0.408601 0.862412 O\n0.529853 0.774376 0.554668 O\n0.774376 0.470147 0.445331 O\n0.470147 0.225625 0.554668 O\n0.408601 0.668051 0.137588 O\n-0.000000 0.500000 0.785759 O\n0.225625 0.529853 0.445331 O\n0.591400 0.331949 0.137588 O\n",
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"formula_full": "Cu4 Te4 Cl4 O10",
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{
"id": "jvasp-112229",
"created_at": "2022-09-04T14:38:47.096501Z",
"updated_at": "2022-09-04T14:38:47.096531Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.315193 0.023491 -0.170052\n-1.674441 4.316298 -0.420864\n-0.307325 -0.007545 18.768178\nSn H C F\n2 24 12 4\ndirect\n0.409675 0.803358 0.471347 Sn\n0.980377 0.807029 0.962030 Sn\n0.036646 0.516338 0.072399 H\n0.724720 0.677027 0.087815 H\n0.145659 0.187259 0.131784 H\n0.471192 0.082954 0.099262 H\n0.836617 0.750143 0.610788 H\n0.778067 0.244240 0.567653 H\n0.366297 0.117826 0.593599 H\n0.679961 0.190083 0.722378 H\n0.060370 0.262927 0.684467 H\n0.096688 0.778102 0.735644 H\n0.149122 0.098708 0.798606 H\n0.448965 0.669723 0.645998 H\n0.398313 0.700071 0.187595 H\n0.057585 0.782375 0.218889 H\n0.820591 0.227354 0.353606 H\n0.762822 0.867782 0.304541 H\n0.192122 0.018903 0.367485 H\n0.500244 0.545269 0.762252 H\n0.183443 0.646881 0.334332 H\n0.557052 0.864118 0.825563 H\n0.005274 0.478348 0.840634 H\n0.603766 0.355588 0.871921 H\n0.762933 0.264923 0.224323 H\n0.424053 0.319400 0.264600 H\n0.845455 0.076707 0.700849 C\n0.234092 -0.007327 0.123530 C\n0.566835 0.040044 0.577600 C\n0.668676 0.859462 0.632865 C\n0.979766 0.728796 0.073216 C\n0.965185 0.921114 0.759849 C\n0.686980 0.721508 0.800872 C\n0.638404 0.030424 0.319290 C\n0.536771 0.145204 0.250339 C\n0.806191 0.556117 0.857338 C\n0.343292 0.874952 0.360824 C\n0.297031 0.886495 0.196379 C\n0.505696 0.900175 0.962414 F\n0.871503 0.708772 0.468859 F\n0.232978 0.343503 0.478488 F\n0.146915 0.269670 0.958255 F\n",
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"formula_full": "Sn2 H24 C12 F4",
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{
"id": "jvasp-112540",
"created_at": "2022-09-04T14:38:42.021314Z",
"updated_at": "2022-09-04T14:38:42.021341Z",
"structure_string": "Dy6 Be2 Cr2 S14\n1.0\n9.490171 0.000000 0.000000\n-4.745085 8.218730 0.000000\n-0.000000 -0.000000 6.046699\nDy Be Cr S\n6 2 2 14\ndirect\n0.764691 0.158440 0.228279 Dy\n0.393748 0.235308 0.228279 Dy\n0.841559 0.606252 0.228279 Dy\n0.235308 0.841560 0.728279 Dy\n0.606252 0.764692 0.728279 Dy\n0.158440 0.393748 0.728279 Dy\n0.666666 0.333333 0.642373 Be\n0.333333 0.666667 0.142373 Be\n0.000000 0.000000 0.053845 Cr\n0.000000 0.000000 0.553845 Cr\n0.426435 0.524339 0.010048 S\n0.475660 0.902096 0.010048 S\n0.097903 0.573565 0.010048 S\n0.573564 0.475661 0.510048 S\n0.524339 0.097904 0.510048 S\n0.902096 0.426435 0.510048 S\n0.229554 0.132832 0.810212 S\n0.770445 0.867168 0.310212 S\n0.132831 0.903276 0.310212 S\n0.903276 0.770446 0.810212 S\n0.666666 0.333333 0.990245 S\n0.867168 0.096724 0.810212 S\n0.096724 0.229554 0.310212 S\n0.333333 0.666667 0.490245 S\n",
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{
"id": "jvasp-106854",
"created_at": "2022-09-04T14:38:45.921826Z",
"updated_at": "2022-09-04T14:38:45.921860Z",
"structure_string": "Ag2 Sn1 Bi1 Se4\n1.0\n4.055200 -0.018899 13.035170\n1.965033 3.547344 13.035170\n-0.032246 -0.018899 13.651347\nAg Sn Bi Se\n2 1 1 4\ndirect\n0.506741 0.506741 0.506743 Ag\n0.242056 0.242056 0.242057 Ag\n0.757400 0.757399 0.757403 Sn\n0.995360 0.995359 0.995364 Bi\n0.874746 0.874746 0.874750 Se\n0.618888 0.618887 0.618890 Se\n0.374280 0.374280 0.374282 Se\n0.130525 0.130525 0.130525 Se\n",
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{
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"created_at": "2022-09-04T14:38:42.099541Z",
"updated_at": "2022-09-04T14:38:42.099569Z",
"structure_string": "Sr2 Pr2 Al6 O14\n1.0\n7.921025 0.015328 0.000000\n0.008192 7.921036 0.000000\n0.000000 0.000000 5.231828\nSr Pr Al O\n2 2 6 14\ndirect\n0.160711 0.839288 0.490949 Sr\n0.839288 0.160713 0.490949 Sr\n0.662316 0.662316 0.509700 Pr\n0.337685 0.337685 0.509700 Pr\n0.357564 0.642436 0.039065 Al\n0.855635 0.855636 0.961379 Al\n0.642436 0.357564 0.039065 Al\n0.144365 0.144365 0.961379 Al\n0.500000 0.000000 0.999180 Al\n-0.000000 0.500000 0.999180 Al\n0.833907 0.418622 0.189408 O\n0.338808 0.091478 0.805085 O\n0.091478 0.338808 0.805085 O\n0.581379 0.166094 0.189408 O\n0.908522 0.661192 0.805085 O\n0.418622 0.833907 0.189408 O\n0.849218 0.849219 0.294031 O\n0.000000 0.000000 0.836617 O\n0.150782 0.150782 0.294031 O\n0.631941 0.368059 0.704544 O\n0.661192 0.908523 0.805085 O\n0.368059 0.631942 0.704544 O\n0.500000 0.500000 0.187720 O\n0.166094 0.581379 0.189408 O\n",
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"structure_string": "Zn4 Sn2 Sb2 O12\n1.0\n0.000000 5.414818 -0.009724\n8.043126 0.000000 0.000000\n0.000000 -0.001640 -5.417855\nZn Sn Sb O\n4 2 2 12\ndirect\n0.528429 0.750000 0.511090 Zn\n0.471572 0.250000 0.488908 Zn\n0.022781 0.750000 0.988575 Zn\n0.977219 0.250000 0.011423 Zn\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 -0.000000 Sb\n0.500000 0.000000 -0.000000 Sb\n0.329248 0.572636 0.337893 O\n0.899773 0.750000 0.628047 O\n0.670753 0.072635 0.662106 O\n0.596390 0.250000 0.121018 O\n0.832307 0.927909 0.168157 O\n0.167693 0.072091 0.831842 O\n0.832307 0.572091 0.168157 O\n0.329248 0.927365 0.337893 O\n0.403610 0.750000 0.878980 O\n0.670753 0.427365 0.662106 O\n0.167693 0.427909 0.831842 O\n0.100227 0.250000 0.371951 O\n",
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"created_at": "2022-09-04T14:38:46.536854Z",
"updated_at": "2022-09-04T14:38:46.536887Z",
"structure_string": "Li2 V1 Cr1 O4\n1.0\n2.894360 0.000239 -0.000098\n1.446874 4.873270 0.782653\n0.000157 0.011310 4.936361\nLi V Cr O\n2 1 1 4\ndirect\n0.500608 0.998774 0.504237 Li\n0.999393 0.001226 0.995761 Li\n0.749999 0.500000 0.249999 V\n0.250000 0.500000 0.750000 Cr\n0.132408 0.735177 0.375850 O\n0.367591 0.264823 0.124150 O\n0.633584 0.732816 0.871577 O\n0.866416 0.267184 0.628422 O\n",
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{
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"created_at": "2022-09-04T14:38:41.984425Z",
"updated_at": "2022-09-04T14:38:41.984458Z",
"structure_string": "Ba6 Sm2 In2 S12\n1.0\n8.437971 0.008086 -0.370574\n-0.387560 8.429069 -0.370574\n0.007715 0.008086 8.446101\nBa Sm In S\n6 2 2 12\ndirect\n0.868224 0.631777 0.250001 Ba\n0.250000 0.868224 0.631777 Ba\n0.631777 0.250001 0.868224 Ba\n0.750000 0.131777 0.368224 Ba\n0.368224 0.750000 0.131777 Ba\n0.131777 0.368224 0.750000 Ba\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750001 0.750001 Sm\n0.500000 0.500001 0.500000 In\n0.000000 0.000000 0.000000 In\n0.087840 0.958814 0.301919 S\n0.458815 0.587841 0.801919 S\n0.587840 0.801919 0.458815 S\n0.801919 0.458815 0.587841 S\n0.041186 0.698082 0.912160 S\n0.198081 0.541186 0.412160 S\n0.912160 0.041187 0.698082 S\n0.541186 0.412160 0.198082 S\n0.412160 0.198082 0.541186 S\n0.301919 0.087841 0.958814 S\n0.698081 0.912161 0.041187 S\n0.958814 0.301919 0.087841 S\n",
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"created_at": "2022-09-04T14:38:45.512459Z",
"updated_at": "2022-09-04T14:38:45.512494Z",
"structure_string": "Cd1 H16 C10 O4\n1.0\n3.855065 0.026831 -0.233346\n-0.563846 4.323288 -0.553964\n-0.226463 -0.071559 15.040204\nCd H C O\n1 16 10 4\ndirect\n0.506414 0.008784 0.145015 Cd\n0.529357 0.827894 0.523873 H\n0.238590 0.598481 0.918747 H\n0.834315 0.613846 0.963384 H\n0.952834 0.477051 0.761463 H\n0.534771 0.490374 0.799233 H\n0.670124 0.373500 0.600664 H\n0.246901 0.363571 0.636656 H\n0.392787 0.269140 0.438254 H\n0.962600 0.226816 0.471296 H\n0.037346 0.034409 0.850946 H\n0.628435 0.068123 0.892833 H\n0.778521 0.930849 0.687613 H\n0.360031 0.935448 0.726128 H\n0.302625 0.719889 0.360049 H\n0.878281 0.671870 0.394082 H\n0.107121 0.808314 0.560706 H\n0.161929 0.337283 0.026563 C\n0.022039 0.455096 0.942643 C\n0.851676 0.200854 0.867919 C\n0.730483 0.332512 0.783094 C\n0.579290 0.084290 0.704670 C\n0.186911 0.100964 0.456862 C\n0.318797 0.969253 0.540703 C\n0.082299 0.846372 0.376965 C\n0.928528 0.950640 0.292356 C\n0.453692 0.217403 0.620498 C\n0.429664 0.485401 0.075468 O\n0.994895 0.814521 0.215148 O\n0.715177 0.151035 0.296648 O\n0.023975 0.078375 0.046166 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.0724050572731985,
"density_atomic": 0.12374823987520955,
"volume": 250.50861354683576,
"volume_molar": 4.8664455882951225,
"formula_full": "Cd1 H16 C10 O4",
"formula_reduced": "CdH16(C5O2)2",
"formula_anonymous": "AB4C10D16",
"energy_above_hull": 4.525728508064516,
"spacegroup": 1
}
]
}