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{
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"structure_string": "Li1 V1 P3 H1 O10\n1.0\n4.659379 4.386331 0.094946\n-4.659379 4.386331 -0.094946\n-2.564361 0.000000 5.695354\nLi V P H O\n1 1 3 1 10\ndirect\n0.179685 0.179685 0.500000 Li\n0.655270 0.655270 -0.000000 V\n0.189225 0.548074 0.098343 P\n0.559890 0.559890 0.500000 P\n0.548074 0.189225 0.901656 P\n0.229971 0.229971 0.000000 H\n0.330886 0.652540 0.941731 O\n0.655216 0.968957 0.974625 O\n0.592943 0.705441 0.655588 O\n0.305180 0.581109 0.356960 O\n0.293559 0.184985 0.848292 O\n0.184985 0.293559 0.151707 O\n0.581109 0.305180 0.643039 O\n0.705441 0.592943 0.344411 O\n0.968957 0.655216 0.025374 O\n0.652540 0.330886 0.058269 O\n",
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{
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"structure_string": "Hg2 H16 C4 Br6 N2\n1.0\n6.400658 0.000000 0.000000\n0.000000 6.729570 -0.780066\n0.000000 0.073447 10.163604\nHg H C Br N\n2 16 4 6 2\ndirect\n0.750000 0.570962 0.138210 Hg\n0.250000 0.429039 0.861789 Hg\n0.616984 0.979128 0.826122 H\n0.889523 0.155558 0.610161 H\n0.116984 0.020872 0.173877 H\n0.610477 0.155558 0.610161 H\n0.250000 0.232933 0.170780 H\n0.611076 0.780584 0.612687 H\n0.388925 0.219416 0.387312 H\n0.250000 0.964209 0.527552 H\n0.750000 0.767067 0.829219 H\n0.750000 0.035791 0.472447 H\n0.888925 0.780584 0.612687 H\n0.383016 0.020872 0.173877 H\n0.883016 0.979128 0.826122 H\n0.110477 0.844442 0.389838 H\n0.389523 0.844442 0.389838 H\n0.111075 0.219416 0.387312 H\n0.750000 0.065843 0.581095 C\n0.250000 0.934157 0.418905 C\n0.250000 0.129584 0.358706 C\n0.750000 0.870417 0.641293 C\n0.750000 0.432509 0.886648 Br\n0.750000 0.971109 0.131153 Br\n0.250000 0.567492 0.113351 Br\n0.750000 0.480005 0.372121 Br\n0.250000 0.519995 0.627878 Br\n0.250000 0.028891 0.868846 Br\n0.250000 0.097211 0.210075 N\n0.750000 0.902790 0.789924 N\n",
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{
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"created_at": "2022-09-04T14:36:51.146230Z",
"updated_at": "2022-09-04T14:36:51.146249Z",
"structure_string": "H10 C12 S2 N2 O2\n1.0\n5.118479 0.103579 -0.720583\n-0.891901 7.283854 -1.453439\n-0.194540 -0.062025 7.529260\nH C S N O\n10 12 2 2 2\ndirect\n0.936777 0.948707 0.859179 H\n0.936775 0.448706 0.359179 H\n0.177029 0.772462 0.338580 H\n0.177026 0.272463 0.838582 H\n0.848535 0.961455 0.159646 H\n0.848533 0.461456 0.659648 H\n0.677709 0.090460 0.707041 H\n0.677708 0.590459 0.207041 H\n0.144740 0.961990 0.699541 H\n0.144738 0.461990 0.199542 H\n0.761743 0.340521 0.076810 C\n0.761745 0.840522 0.576810 C\n0.995109 0.368303 0.235116 C\n0.995110 0.868303 0.735115 C\n0.426964 0.528468 0.954059 C\n0.426964 0.028468 0.454059 C\n0.212189 0.418839 0.843834 C\n0.120296 0.205379 0.281732 C\n0.212191 0.918838 0.343833 C\n0.036401 0.521069 0.747260 C\n0.036402 0.021069 0.247260 C\n0.120296 0.705379 0.781732 C\n0.420903 0.253970 0.431343 S\n0.420904 0.753970 0.931342 S\n0.630566 0.992752 0.585378 N\n0.630565 0.492752 0.085378 N\n0.703754 0.701894 0.450180 O\n0.703753 0.201894 0.950180 O\n",
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{
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"created_at": "2022-09-04T14:37:54.231842Z",
"updated_at": "2022-09-04T14:37:54.231864Z",
"structure_string": "Ba1 La1 Ti1 Cu1 O6\n1.0\n4.850076 -0.000000 2.800193\n1.616692 4.572695 2.800193\n-0.000000 -0.000000 5.600385\nBa La Ti Cu O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500001 0.500000 La\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750001 0.750000 Cu\n0.003178 0.496822 0.496822 O\n0.496822 0.003179 0.003178 O\n0.003178 0.496822 0.003178 O\n0.496822 0.003179 0.496821 O\n0.496822 0.496822 0.003178 O\n0.003179 0.003179 0.496822 O\n",
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{
"id": "jvasp-40994",
"created_at": "2022-09-04T14:37:33.453104Z",
"updated_at": "2022-09-04T14:37:33.453131Z",
"structure_string": "Sr1 Ni2 P2 H4 O10\n1.0\n-4.481253 -3.011150 -0.006255\n4.481253 -3.011150 0.006255\n-3.037094 0.000000 6.772364\nSr Ni P H O\n1 2 2 4 10\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.499998 Ni\n0.999999 0.500000 0.500000 Ni\n0.586399 0.413601 0.222549 P\n0.413601 0.586399 0.777451 P\n0.255280 0.744720 0.207464 H\n0.073840 0.926160 0.365868 H\n0.926160 0.073840 0.634132 H\n0.744720 0.255280 0.792535 H\n0.299338 0.700661 0.661728 O\n0.814736 0.185263 0.638991 O\n0.185263 0.814737 0.361009 O\n0.700661 0.299339 0.338272 O\n0.703526 0.296474 0.003303 O\n0.265680 0.307247 0.272658 O\n0.296474 0.703526 0.996697 O\n0.307248 0.265680 0.727342 O\n0.692752 0.734320 0.272658 O\n0.734321 0.692753 0.727342 O\n",
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{
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"created_at": "2022-09-04T14:36:50.442701Z",
"updated_at": "2022-09-04T14:36:50.442723Z",
"structure_string": "K1 Mn1 Ag3 C6 N6\n1.0\n3.355144 -5.811279 0.000000\n3.355144 5.811279 -0.000000\n-0.000000 0.000000 7.656023\nK Mn Ag C N\n1 1 3 6 6\ndirect\n0.666666 0.333332 0.000000 K\n0.000000 0.000000 0.000000 Mn\n0.011761 0.505881 0.500000 Ag\n0.494117 0.988238 0.500000 Ag\n0.494118 0.505881 0.500000 Ag\n0.659423 0.990663 0.724153 C\n0.331240 0.340575 0.724153 C\n0.009336 0.340576 0.275846 C\n0.659423 0.668759 0.275846 C\n0.009336 0.668759 0.724153 C\n0.331240 0.990663 0.275846 C\n0.225141 0.995416 0.155904 N\n0.004583 0.229724 0.155904 N\n0.770274 0.995415 0.844095 N\n0.004583 0.774857 0.844095 N\n0.770274 0.774857 0.155904 N\n0.225142 0.229724 0.844095 N\n",
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{
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"structure_string": "Sb4 Ru2 C12 O12 F24\n1.0\n8.058036 -0.000000 -0.000000\n-0.000000 8.058036 0.000000\n-0.000000 -0.000000 12.135168\nSb Ru C O F\n4 2 12 12 24\ndirect\n0.000000 0.500000 0.250000 Sb\n0.000000 0.500000 0.750000 Sb\n0.500000 0.000000 0.750000 Sb\n0.500000 0.000000 0.250000 Sb\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Ru\n0.785784 0.869256 0.000000 C\n0.285784 0.630744 0.500000 C\n0.714216 0.369256 0.500000 C\n0.630744 0.714216 0.500000 C\n0.869256 0.214216 0.000000 C\n0.130744 0.785784 0.000000 C\n0.000000 0.000000 0.833919 C\n0.500000 0.500000 0.333919 C\n0.500000 0.500000 0.666081 C\n0.000000 0.000000 0.166081 C\n0.369256 0.285784 0.500000 C\n0.214216 0.130744 0.000000 C\n0.500000 0.500000 0.759600 O\n0.703522 0.834640 0.500000 O\n0.000000 0.000000 0.740400 O\n0.000000 0.000000 0.259600 O\n0.500000 0.500000 0.240400 O\n0.296479 0.165360 0.500000 O\n0.165360 0.703522 0.500000 O\n0.834640 0.296479 0.500000 O\n0.203521 0.665361 0.000000 O\n0.796479 0.334640 0.000000 O\n0.334640 0.203521 0.000000 O\n0.665361 0.796479 0.000000 O\n0.888177 0.624101 0.863133 F\n0.667908 0.832093 0.250000 F\n0.332093 0.167908 0.250000 F\n0.611824 0.124101 0.636867 F\n0.388177 0.875900 0.636867 F\n0.624101 0.111824 0.863133 F\n0.124101 0.388177 0.636867 F\n0.875900 0.611824 0.636867 F\n0.111824 0.375900 0.863133 F\n0.888177 0.624101 0.136867 F\n0.832093 0.332093 0.250000 F\n0.611824 0.124101 0.363133 F\n0.375900 0.888177 0.136867 F\n0.875900 0.611824 0.363133 F\n0.124101 0.388177 0.363133 F\n0.111824 0.375900 0.136867 F\n0.624101 0.111824 0.136867 F\n0.667908 0.832093 0.750000 F\n0.167908 0.667908 0.750000 F\n0.388177 0.875900 0.363133 F\n0.167908 0.667908 0.250000 F\n0.332093 0.167908 0.750000 F\n0.375900 0.888177 0.863133 F\n0.832093 0.332093 0.750000 F\n",
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{
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"created_at": "2022-09-04T14:38:07.283265Z",
"updated_at": "2022-09-04T14:38:07.283290Z",
"structure_string": "Na6 Fe2 B2 As2 O14\n1.0\n0.000000 5.266660 -0.008656\n6.804339 0.000000 0.000000\n0.000000 -0.161320 -9.062854\nNa Fe B As O\n6 2 2 2 14\ndirect\n0.242816 0.750000 0.075670 Na\n0.755379 0.002095 0.243537 Na\n0.755379 0.497905 0.243537 Na\n0.244621 0.502095 0.756463 Na\n0.244621 0.997905 0.756463 Na\n0.757184 0.250000 0.924330 Na\n0.225289 0.250000 0.330430 Fe\n0.774711 0.750000 0.669569 Fe\n0.731654 0.750000 0.939401 B\n0.268346 0.250000 0.060599 B\n0.289698 0.750000 0.423451 As\n0.710301 0.250000 0.576549 As\n0.531300 0.750000 0.833805 O\n0.784552 0.053135 0.688152 O\n0.784552 0.446865 0.688152 O\n0.386021 0.250000 0.536451 O\n0.134906 0.750000 0.587724 O\n0.865094 0.250000 0.412276 O\n0.694955 0.750000 0.085950 O\n0.215448 0.553135 0.311848 O\n0.215448 0.946865 0.311848 O\n0.468700 0.250000 0.166195 O\n0.031451 0.250000 0.127953 O\n0.968549 0.750000 0.872046 O\n0.613979 0.750000 0.463549 O\n0.305045 0.250000 0.914049 O\n",
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{
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"structure_string": "Li4 V3 Cr3 W2 O16\n1.0\n5.861128 -0.001352 0.000286\n-2.929384 5.073737 0.017154\n-0.000131 0.017556 9.589778\nLi V Cr W O\n4 3 3 2 16\ndirect\n0.331564 0.663152 0.096264 Li\n0.001754 0.003533 0.007327 Li\n0.993778 0.987590 0.506856 Li\n0.664097 0.328212 0.599927 Li\n0.174387 0.348788 0.782016 V\n0.344310 0.165735 0.285780 V\n0.821410 0.165740 0.285778 V\n0.661863 0.832220 0.785667 Cr\n0.830869 0.661751 0.286609 Cr\n0.170339 0.832223 0.785670 Cr\n0.327321 0.654671 0.514726 W\n0.667290 0.334608 0.010213 W\n0.832324 0.664675 0.906909 O\n0.339874 0.173164 0.905550 O\n0.667099 0.334226 0.397688 O\n0.960253 0.483167 0.156595 O\n0.522894 0.483172 0.156601 O\n0.165725 0.331480 0.406088 O\n0.493868 0.525549 0.654969 O\n0.479873 0.959754 0.660006 O\n0.655737 0.828275 0.405271 O\n0.001761 0.003529 0.193027 O\n0.001158 0.002320 0.690346 O\n0.336148 0.672329 0.895794 O\n0.516591 0.033195 0.150682 O\n0.172515 0.828267 0.405273 O\n0.031657 0.525543 0.654978 O\n0.833266 0.173157 0.905550 O\n",
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{
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"created_at": "2022-09-04T14:38:29.016792Z",
"updated_at": "2022-09-04T14:38:29.016815Z",
"structure_string": "Ba6 Ru2 Pt1 Cl2 O12\n1.0\n2.926188 -5.068307 -0.000000\n2.926188 5.068307 0.000000\n-0.000000 -0.000000 15.241614\nBa Ru Pt Cl O\n6 2 1 2 12\ndirect\n0.666667 0.333333 0.784769 Ba\n0.333333 0.666667 0.919153 Ba\n0.666667 0.333333 0.366453 Ba\n0.666667 0.333333 0.080847 Ba\n0.333333 0.666667 0.633547 Ba\n0.333333 0.666667 0.215230 Ba\n0.000000 0.000000 0.181667 Ru\n0.000000 0.000000 0.818333 Ru\n0.000000 0.000000 0.000000 Pt\n0.666667 0.333333 0.577354 Cl\n0.333333 0.666667 0.422646 Cl\n0.838769 0.677537 0.243129 O\n0.152420 0.847580 0.086906 O\n0.847580 0.152420 0.913094 O\n0.161231 0.838769 0.756871 O\n0.322464 0.161231 0.243129 O\n0.304840 0.152421 0.913094 O\n0.677537 0.838769 0.756871 O\n0.161231 0.322464 0.756871 O\n0.695160 0.847580 0.086906 O\n0.847580 0.695160 0.913094 O\n0.838769 0.161231 0.243129 O\n0.152421 0.304840 0.086906 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
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"Ru",
"Pt",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-O-Pt-Ru",
"density": 5.451069532607391,
"density_atomic": 0.05087468618186977,
"volume": 452.091240774995,
"volume_molar": 11.83720473178292,
"formula_full": "Ba6 Ru2 Pt1 Cl2 O12",
"formula_reduced": "Ba6Ru2Pt(ClO6)2",
"formula_anonymous": "AB2C2D6E12",
"energy_above_hull": 2.079718624130434,
"spacegroup": 164
},
{
"id": "jvasp-120549",
"created_at": "2022-09-04T14:38:45.317183Z",
"updated_at": "2022-09-04T14:38:45.317213Z",
"structure_string": "Ba4 Fe2 Co2 Cl2 F14\n1.0\n5.785771 0.000000 0.000000\n-0.000000 7.279488 2.239135\n-0.000000 0.043330 8.863821\nBa Fe Co Cl F\n4 2 2 2 14\ndirect\n0.250000 0.676832 0.586723 Ba\n0.750000 0.323168 0.413277 Ba\n0.250000 0.705506 0.068243 Ba\n0.750000 0.294495 0.931758 Ba\n0.250000 0.176099 0.732113 Fe\n0.750000 0.823901 0.267888 Fe\n0.250000 0.177949 0.183769 Co\n0.750000 0.822051 0.816231 Co\n0.250000 0.119721 0.477265 Cl\n0.750000 0.880279 0.522736 Cl\n0.507412 0.640595 0.344010 F\n0.007412 0.359406 0.655990 F\n0.493411 0.374912 0.159725 F\n0.993411 0.625089 0.840275 F\n0.506589 0.625089 0.840275 F\n0.006589 0.374912 0.159725 F\n0.750000 0.756968 0.065251 F\n0.990496 -0.000100 0.177273 F\n0.509504 -0.000100 0.177273 F\n0.009504 0.000100 0.822727 F\n-0.007412 0.640595 0.344010 F\n0.250000 0.243033 0.934749 F\n0.490496 0.000100 0.822727 F\n0.492587 0.359406 0.655990 F\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Fe",
"Co",
"Cl",
"F"
],
"chemical_system": "Ba-Cl-Co-F-Fe",
"density": 4.970335388573427,
"density_atomic": 0.06438455653677987,
"volume": 372.7601973353646,
"volume_molar": 9.353393241995594,
"formula_full": "Ba4 Fe2 Co2 Cl2 F14",
"formula_reduced": "Ba2FeCoClF7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 0.3060303654166665,
"spacegroup": 11
}
]
}