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{
"id": "jvasp-59673",
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"structure_string": "Y4 Ru4 O14\n1.0\n6.230608 -0.000000 3.597243\n2.076870 5.874274 3.597243\n0.000000 0.000000 7.194487\nY Ru O\n4 4 14\ndirect\n0.500000 -0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.500000 -0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.500000 -0.000000 Ru\n-0.000000 -0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 -0.000000 Ru\n0.084500 0.665499 0.084500 O\n0.665500 0.084500 0.665500 O\n0.665500 0.084500 0.084500 O\n0.625000 0.625000 0.625000 O\n0.915500 0.334500 0.334500 O\n0.334501 0.915499 0.334500 O\n0.334500 0.334500 0.915500 O\n0.915500 0.915499 0.334500 O\n0.915500 0.334500 0.915500 O\n0.084500 0.665499 0.665500 O\n0.334501 0.915499 0.915500 O\n0.375000 0.375000 0.375000 O\n0.665500 0.665499 0.084500 O\n0.084500 0.084500 0.665500 O\n",
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{
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"structure_string": "H14 Br2 O6\n1.0\n6.108026 0.000000 0.003661\n-0.012891 2.913432 5.910865\n-0.012891 -2.913432 5.910865\nH Br O\n14 2 6\ndirect\n0.489405 0.774668 0.047946 H\n0.231239 0.315740 0.235306 H\n0.254125 0.209904 0.075055 H\n0.803328 0.239165 0.317206 H\n0.776627 0.080398 0.201425 H\n0.303328 0.817206 0.739166 H\n0.034719 0.722207 0.710684 H\n0.534719 0.210683 0.222207 H\n0.754125 0.575055 0.709904 H\n0.731239 0.735307 0.815741 H\n0.012006 0.276325 0.551626 H\n0.989405 0.547945 0.274668 H\n0.512006 0.051626 0.776325 H\n0.276627 0.701425 0.580399 H\n0.503557 0.502548 0.499032 Br\n0.003557 -0.000969 0.002548 Br\n0.698237 0.125466 0.303915 O\n0.501390 0.865312 0.860448 O\n0.001389 0.360447 0.365312 O\n0.834276 0.622763 0.807122 O\n0.198237 0.803916 0.625467 O\n0.334276 0.307122 0.122762 O\n",
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{
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"created_at": "2022-09-04T14:36:53.915625Z",
"updated_at": "2022-09-04T14:36:53.915643Z",
"structure_string": "Dy4 Zr4 O14\n1.0\n-0.000000 5.263803 5.263803\n5.263803 -0.000000 5.263803\n5.263803 5.263803 -0.000000\nDy Zr O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Dy\n0.625000 0.125000 0.125000 Dy\n0.125000 0.625000 0.125000 Dy\n0.125000 0.125000 0.625000 Dy\n0.625000 0.625000 0.125000 Zr\n0.625000 0.125000 0.625000 Zr\n0.125000 0.625000 0.625000 Zr\n0.625000 0.625000 0.625000 Zr\n0.965845 0.965845 0.534154 O\n0.965845 0.534154 0.965845 O\n0.534154 0.965845 0.534154 O\n0.284154 0.715846 0.715846 O\n0.965845 0.534154 0.534154 O\n0.715846 0.284154 0.715846 O\n0.715846 0.284154 0.284154 O\n0.284154 0.715846 0.284154 O\n0.715846 0.715846 0.284154 O\n0.534154 0.534154 0.965845 O\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.284154 0.284154 0.715846 O\n0.534154 0.965845 0.965845 O\n",
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{
"id": "jvasp-29263",
"created_at": "2022-09-04T14:37:03.458105Z",
"updated_at": "2022-09-04T14:37:03.458129Z",
"structure_string": "Ag6 Sn2 P14\n1.0\n6.433146 -0.006981 0.000000\n-2.062736 6.260652 0.000000\n0.000000 0.000000 11.197836\nAg Sn P\n6 2 14\ndirect\n0.072372 0.325342 0.750000 Ag\n0.927628 0.674658 0.250000 Ag\n0.690244 0.316852 0.897694 Ag\n0.309756 0.683148 0.397693 Ag\n0.309756 0.683148 0.102307 Ag\n0.690244 0.316852 0.602307 Ag\n0.691882 0.959708 0.750000 Sn\n0.308118 0.040292 0.250000 Sn\n0.803110 0.715896 0.590221 P\n0.196890 0.284104 0.090222 P\n0.196890 0.284104 0.409779 P\n0.803110 0.715896 0.909779 P\n0.278627 0.195624 0.589977 P\n0.721373 0.804376 0.089977 P\n0.833415 0.159596 0.080251 P\n0.278627 0.195624 0.910024 P\n0.166584 0.840404 0.580251 P\n0.269347 0.723424 0.750000 P\n0.833415 0.159596 0.419749 P\n0.166584 0.840404 0.919750 P\n0.721373 0.804376 0.410023 P\n0.730653 0.276576 0.250000 P\n",
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{
"id": "jvasp-19078",
"created_at": "2022-09-04T14:37:00.483526Z",
"updated_at": "2022-09-04T14:37:00.483563Z",
"structure_string": "Ho4 Sn4 O14\n1.0\n6.394224 -0.000000 3.691707\n2.131408 6.028532 3.691707\n-0.000000 -0.000000 7.383414\nHo Sn O\n4 4 14\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.500000 0.500000 Ho\n0.500000 0.000000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.090223 0.659777 0.090223 O\n0.659777 0.090223 0.659777 O\n0.659777 0.090223 0.090223 O\n0.625000 0.625000 0.625000 O\n0.909777 0.340223 0.340223 O\n0.340223 0.909777 0.340223 O\n0.340223 0.340223 0.909777 O\n0.909777 0.909777 0.340224 O\n0.909777 0.340223 0.909777 O\n0.090223 0.659777 0.659777 O\n0.340223 0.909777 0.909777 O\n0.375000 0.375000 0.375000 O\n0.659777 0.659777 0.090223 O\n0.090223 0.090223 0.659777 O\n",
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{
"id": "jvasp-47566",
"created_at": "2022-09-04T14:37:00.649228Z",
"updated_at": "2022-09-04T14:37:00.649248Z",
"structure_string": "Li4 Fe2 Co4 O12\n1.0\n4.892542 0.018755 0.000000\n2.450078 4.258058 0.000000\n-0.000000 0.000000 9.722407\nLi Fe Co O\n4 2 4 12\ndirect\n0.500000 0.158372 0.750000 Li\n0.500000 0.341627 0.250000 Li\n0.500000 0.658372 0.750000 Li\n0.500000 0.841627 0.250000 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.327991 0.336005 0.000000 Co\n0.327991 0.836006 0.500000 Co\n0.672009 0.163994 0.500000 Co\n0.672009 0.663994 0.000000 Co\n0.662840 0.333642 0.896091 O\n0.662840 0.003517 0.103909 O\n0.337160 0.666357 0.103909 O\n0.337160 0.496482 0.603909 O\n0.337160 0.166357 0.396091 O\n0.000000 0.171326 0.600190 O\n0.337160 0.996482 0.896091 O\n0.000000 0.671326 0.899810 O\n0.000000 0.328675 0.100190 O\n0.662840 0.503518 0.396091 O\n0.000000 0.828675 0.399810 O\n0.662840 0.833642 0.603909 O\n",
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"formula_full": "Li4 Fe2 Co4 O12",
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{
"id": "jvasp-103919",
"created_at": "2022-09-04T14:37:03.540404Z",
"updated_at": "2022-09-04T14:37:03.540436Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n3.894466 -0.249180 -0.520560\n-1.490020 4.498564 -0.001907\n-0.393737 0.143565 10.778183\nZn H C O\n1 10 7 4\ndirect\n0.156046 0.121790 0.186327 Zn\n0.440591 0.244354 0.553004 H\n0.374722 0.305380 0.788915 H\n0.833180 0.321954 0.839432 H\n0.071985 0.777161 0.707503 H\n0.614810 0.758085 0.656397 H\n0.573358 0.844550 0.879616 H\n0.019864 0.851149 0.932476 H\n0.704362 0.700805 0.426657 H\n0.160602 0.719157 0.484198 H\n0.889821 0.248876 0.610018 H\n0.827044 0.352036 0.353053 C\n0.869515 0.562636 0.462410 C\n0.733926 0.396253 0.578665 C\n0.779964 0.617204 0.686846 C\n0.667575 0.461247 0.807632 C\n0.727759 0.695951 0.911830 C\n0.605429 0.576943 0.034763 C\n0.717811 0.753113 0.132918 O\n0.081928 0.431143 0.286288 O\n0.537991 0.106048 0.330325 O\n0.373857 0.302588 0.034975 O\n",
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{
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"created_at": "2022-09-04T14:36:44.153734Z",
"updated_at": "2022-09-04T14:36:44.153747Z",
"structure_string": "Li4 Mn4 Co2 O12\n1.0\n4.907749 0.024417 0.000000\n-2.445209 4.255297 -0.000000\n-0.000000 0.000000 9.953150\nLi Mn Co O\n4 4 2 12\ndirect\n0.159068 0.659068 0.750000 Li\n0.340933 0.840934 0.250000 Li\n0.659068 0.159068 0.750000 Li\n0.840933 0.340933 0.250000 Li\n0.163438 0.836563 0.500000 Mn\n0.336563 0.663438 0.000000 Mn\n0.663438 0.336563 0.000000 Mn\n0.836563 0.163438 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.500000 0.500001 0.500000 Co\n0.503027 0.162319 0.394287 O\n0.832421 0.832421 0.399562 O\n0.337682 0.996974 0.894287 O\n0.667581 0.667581 0.899562 O\n0.332420 0.332420 0.100438 O\n0.003027 0.662319 0.105713 O\n0.496974 0.837683 0.605713 O\n0.162319 0.503027 0.394287 O\n0.996974 0.337683 0.894287 O\n0.837682 0.496974 0.605713 O\n0.167580 0.167580 0.600438 O\n0.662319 0.003027 0.105713 O\n",
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{
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"created_at": "2022-09-04T14:36:43.987342Z",
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"structure_string": "Na8 Mn4 O10\n1.0\n5.451119 0.027726 -0.805337\n-2.662488 4.756745 -0.805337\n-0.013393 -0.022978 10.234015\nNa Mn O\n8 4 10\ndirect\n0.537552 0.787451 0.071191 Na\n0.716259 0.966362 0.428808 Na\n0.787451 0.537553 0.571191 Na\n0.283742 0.033640 0.571191 Na\n0.462449 0.212550 0.928808 Na\n0.033640 0.283742 0.071191 Na\n0.212551 0.462449 0.428808 Na\n0.966361 0.716260 0.928808 Na\n0.652394 0.347608 0.250000 Mn\n0.902394 0.097608 0.750000 Mn\n0.347607 0.652394 0.750000 Mn\n0.097607 0.902394 0.250000 Mn\n0.940570 0.690571 0.381140 O\n0.875001 0.125001 0.250000 O\n0.309431 0.059431 0.118860 O\n0.059431 0.309431 0.618860 O\n0.191564 0.441564 0.883126 O\n0.558438 0.808438 0.616873 O\n0.808437 0.558438 0.116873 O\n0.441564 0.191564 0.383126 O\n0.690570 0.940571 0.881139 O\n0.125000 0.875001 0.749999 O\n",
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{
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"created_at": "2022-09-04T14:37:00.443637Z",
"updated_at": "2022-09-04T14:37:00.443656Z",
"structure_string": "Zn4 Hg4 O2 F12\n1.0\n6.465389 0.000000 3.732794\n2.155129 6.095627 3.732794\n0.000000 0.000000 7.465589\nZn Hg O F\n4 4 2 12\ndirect\n0.000000 0.000000 0.000000 Zn\n-0.000000 -0.000000 0.500000 Zn\n0.500000 -0.000000 -0.000000 Zn\n-0.000000 0.500000 -0.000000 Zn\n0.500000 0.500000 0.499999 Hg\n-0.000000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 -0.000001 Hg\n0.625000 0.625000 0.624999 O\n0.375000 0.375000 0.375000 O\n0.674518 0.674518 0.075481 F\n0.325482 0.924518 0.325481 F\n0.674518 0.075482 0.075482 F\n0.674518 0.075482 0.674518 F\n0.075482 0.674518 0.075481 F\n0.325482 0.325482 0.924518 F\n0.924518 0.924518 0.325481 F\n0.924518 0.325482 0.924517 F\n0.075482 0.674518 0.674518 F\n0.325482 0.924518 0.924517 F\n0.924518 0.325482 0.325481 F\n0.075482 0.075482 0.674518 F\n",
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{
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"created_at": "2022-09-04T14:36:49.037603Z",
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"structure_string": "H6 C12 S3 O1\n1.0\n4.366097 0.017554 -0.169698\n-1.953204 5.431834 -1.206549\n-0.247412 -0.084802 10.541107\nH C S O\n6 12 3 1\ndirect\n0.623971 0.722459 0.867615 H\n0.216125 0.112900 0.203052 H\n0.497561 0.449509 0.372681 H\n0.415270 0.880430 0.005887 H\n0.837872 0.545240 0.657916 H\n0.299179 0.652691 0.578726 H\n0.780691 0.815595 0.352873 C\n0.590665 0.012654 0.553987 C\n0.935585 0.761457 0.240029 C\n0.325462 0.343544 0.863869 C\n0.537574 0.176620 0.664396 C\n0.122012 0.536067 0.050687 C\n0.569679 0.647878 0.409881 C\n0.545961 0.527584 0.821629 C\n0.143070 0.913184 0.174751 C\n0.664945 0.429558 0.707821 C\n0.252074 0.786822 0.066665 C\n0.462311 0.757954 0.521479 C\n0.843959 0.116049 0.440613 S\n0.869512 0.452359 0.166434 S\n0.266770 0.052246 0.767923 S\n0.141998 0.336649 0.963949 O\n",
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"created_at": "2022-09-04T14:36:48.962201Z",
"updated_at": "2022-09-04T14:36:48.962229Z",
"structure_string": "Y4 Mo4 O14\n1.0\n6.311961 -0.000000 3.644212\n2.103987 5.950973 3.644212\n-0.000000 -0.000000 7.288424\nY Mo O\n4 4 14\ndirect\n0.499999 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.500000 -0.000000 Y\n0.500000 0.500000 0.499999 Y\n0.000000 0.500000 -0.000000 Mo\n0.000000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.499999 0.000000 -0.000000 Mo\n0.662791 0.087210 0.087209 O\n0.662791 0.087210 0.662790 O\n0.087211 0.662789 0.087210 O\n0.625000 0.625000 0.624999 O\n0.912791 0.337210 0.337209 O\n0.337211 0.912789 0.337209 O\n0.337210 0.337210 0.912789 O\n0.912791 0.912789 0.337209 O\n0.912791 0.337210 0.912790 O\n0.087211 0.662789 0.662791 O\n0.337211 0.912789 0.912790 O\n0.374999 0.375000 0.375000 O\n0.662790 0.662789 0.087210 O\n0.087210 0.087210 0.662789 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Mo",
"O"
],
"chemical_system": "Mo-O-Y",
"density": 5.843304969230655,
"density_atomic": 0.08035941465062435,
"volume": 273.77003796815325,
"volume_molar": 7.494007747794379,
"formula_full": "Y4 Mo4 O14",
"formula_reduced": "Y2Mo2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 3.553166109090909,
"spacegroup": 227
}
]
}