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{
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{
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"structure_string": "H32 C12 O8\n1.0\n5.671168 0.000000 -1.867471\n0.000000 7.762557 0.000000\n-0.076005 0.000000 8.967928\nH C O\n32 12 8\ndirect\n0.095441 0.800598 0.018232 H\n0.126994 0.982108 0.442328 H\n0.334051 0.738052 0.651311 H\n0.120079 0.427703 0.114813 H\n0.261384 0.971743 0.970855 H\n0.595441 0.699402 0.518232 H\n0.761385 0.528257 0.470855 H\n0.381336 0.942495 0.755476 H\n0.238615 0.471743 0.529145 H\n0.379921 0.927703 0.385187 H\n0.881336 0.557506 0.255476 H\n0.165948 0.238052 0.848689 H\n0.105829 0.978831 0.238541 H\n0.894171 0.021169 0.761460 H\n0.373006 0.482107 0.057672 H\n0.834052 0.761949 0.151311 H\n0.873006 0.017893 0.557672 H\n0.738615 0.028257 0.029145 H\n0.118663 0.442494 0.744525 H\n0.665949 0.261949 0.348689 H\n0.588350 0.207545 0.913944 H\n0.620078 0.072297 0.614813 H\n0.618664 0.057506 0.244525 H\n0.605829 0.521170 0.738541 H\n0.411650 0.792456 0.086056 H\n0.394171 0.478831 0.261459 H\n0.626993 0.517893 0.942329 H\n0.404559 0.300598 0.481768 H\n0.879921 0.572297 0.885187 H\n0.088350 0.292456 0.413944 H\n0.904558 0.199402 0.981768 H\n0.911649 0.707545 0.586056 H\n0.254858 0.831835 0.988727 C\n0.812421 0.083090 0.646525 C\n0.745141 0.168165 0.011274 C\n0.245141 0.331835 0.511274 C\n0.607246 0.198616 0.232589 C\n0.107245 0.301384 0.732589 C\n0.392754 0.801384 0.767412 C\n0.312422 0.416910 0.146525 C\n0.187578 0.916910 0.353475 C\n0.687578 0.583090 0.853476 C\n0.754859 0.668165 0.488727 C\n0.892754 0.698617 0.267412 C\n0.763375 0.260248 0.154264 O\n0.263374 0.239752 0.654264 O\n0.236625 0.739753 0.845736 O\n0.134345 0.735404 0.346923 O\n0.736626 0.760248 0.345736 O\n0.634345 0.764597 0.846923 O\n0.365655 0.235403 0.153077 O\n0.865655 0.264597 0.653077 O\n",
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{
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"created_at": "2022-09-04T14:38:30.692178Z",
"updated_at": "2022-09-04T14:38:30.692202Z",
"structure_string": "Zn2 Sb3 O8\n1.0\n5.136322 -0.388936 -2.326244\n-0.979502 5.821537 -3.136063\n-0.885955 -0.376276 6.702544\nZn Sb O\n2 3 8\ndirect\n0.693736 0.668688 0.337376 Zn\n0.306263 0.331312 0.662624 Zn\n0.500000 0.999999 0.000001 Sb\n0.000000 0.733311 0.000001 Sb\n0.000000 0.266690 0.000000 Sb\n0.000797 0.381816 0.763633 O\n0.999201 0.618182 0.236367 O\n0.980703 0.882711 0.765423 O\n0.019296 0.117287 0.234577 O\n0.445763 0.365932 0.217409 O\n0.445763 0.851476 0.217409 O\n0.554236 0.148522 0.782589 O\n0.554236 0.634066 0.782590 O\n",
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{
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"created_at": "2022-09-04T14:38:33.943318Z",
"updated_at": "2022-09-04T14:38:33.943346Z",
"structure_string": "V4 Zn6 O16\n1.0\n6.131918 -0.000000 -0.000000\n-3.065958 5.834006 0.000000\n-0.000000 -0.000000 8.317473\nV Zn O\n4 6 16\ndirect\n0.378177 0.756355 0.879390 V\n0.621824 0.243646 0.120610 V\n0.121823 0.243646 0.379390 V\n0.878177 0.756355 0.620610 V\n0.000000 0.000000 0.000000 Zn\n0.887397 0.274793 0.750000 Zn\n0.612604 0.725208 0.250000 Zn\n0.112603 0.725208 0.250000 Zn\n0.387397 0.274793 0.750000 Zn\n0.500000 0.000000 0.500000 Zn\n-0.000057 -0.000113 0.245295 O\n0.000057 0.000113 0.754705 O\n0.750586 0.501171 0.729211 O\n0.889504 0.236742 0.498762 O\n0.250586 0.501171 0.770789 O\n0.499943 -0.000113 0.254705 O\n0.500057 0.000113 0.745295 O\n0.152761 0.763258 0.998762 O\n0.389504 0.236742 0.001238 O\n0.347239 0.236742 0.498762 O\n0.110497 0.763258 0.501238 O\n0.847239 0.236742 0.001238 O\n0.610497 0.763258 0.998762 O\n0.652762 0.763258 0.501238 O\n0.749415 0.498829 0.229211 O\n0.249415 0.498829 0.270789 O\n",
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{
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"created_at": "2022-09-04T14:38:36.837883Z",
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"structure_string": "Rb4 V6 O16\n1.0\n8.951453 0.000000 0.000000\n0.000000 8.951453 0.000000\n0.000000 0.000000 5.553489\nRb V O\n4 6 16\ndirect\n0.168654 0.668654 0.003141 Rb\n0.668654 0.831346 0.003141 Rb\n0.331346 0.168654 0.003141 Rb\n0.831346 0.331346 0.003141 Rb\n0.000000 0.000000 0.537012 V\n0.634151 0.134152 0.525797 V\n0.500000 0.500000 0.537012 V\n0.865848 0.634151 0.525797 V\n0.365848 0.865848 0.525797 V\n0.134152 0.365848 0.525797 V\n0.309082 0.415802 0.636717 O\n0.369614 0.869614 0.227189 O\n0.630385 0.130386 0.227189 O\n0.000000 0.500000 0.642587 O\n0.500000 0.000000 0.642587 O\n0.584198 0.309082 0.636717 O\n0.690917 0.584198 0.636717 O\n0.809082 0.084198 0.636717 O\n0.084198 0.190918 0.636717 O\n0.915801 0.809082 0.636717 O\n0.190918 0.915801 0.636717 O\n0.869614 0.630385 0.227189 O\n0.000000 0.000000 0.243584 O\n0.500000 0.500000 0.243584 O\n0.415802 0.690917 0.636717 O\n0.130386 0.369614 0.227189 O\n",
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{
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"updated_at": "2022-09-04T14:38:31.477577Z",
"structure_string": "Mg4 Mo6 O16\n1.0\n2.897245 -5.018176 -0.000000\n2.897245 5.018176 0.000000\n-0.000000 -0.000000 9.956849\nMg Mo O\n4 6 16\ndirect\n0.333334 0.666668 0.557164 Mg\n0.666668 0.333334 0.057164 Mg\n0.333334 0.666668 0.991836 Mg\n0.666668 0.333334 0.491836 Mg\n0.853927 0.707852 0.753667 Mo\n0.853927 0.146075 0.753667 Mo\n0.292150 0.146074 0.753667 Mo\n0.707852 0.853927 0.253667 Mo\n0.146075 0.853927 0.253667 Mo\n0.146074 0.292150 0.253667 Mo\n0.974859 0.487430 0.637452 O\n0.832724 0.167277 0.371244 O\n0.167277 0.334554 0.871244 O\n0.665447 0.832724 0.871244 O\n0.167277 0.832724 0.871244 O\n0.512572 0.025142 0.637452 O\n0.512572 0.487430 0.637452 O\n0.333334 0.666668 0.359513 O\n0.025142 0.512572 0.137452 O\n0.487430 0.512572 0.137452 O\n0.666668 0.333334 0.859513 O\n0.334554 0.167277 0.371244 O\n0.000000 0.000000 0.610891 O\n0.000000 0.000000 0.110890 O\n0.487430 0.974859 0.137452 O\n0.832724 0.665447 0.371244 O\n",
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"structure_string": "Ni4 Mo6 O16\n1.0\n5.782861 -0.000000 0.000000\n-2.891430 5.008105 0.000000\n-0.000000 -0.000000 9.747857\nNi Mo O\n4 6 16\ndirect\n0.666666 0.333333 0.941954 Ni\n0.333333 0.666666 0.441954 Ni\n0.666666 0.333333 0.375275 Ni\n0.333333 0.666666 0.875276 Ni\n0.706597 0.853298 0.140204 Mo\n0.293402 0.146701 0.640204 Mo\n0.146701 0.853298 0.140204 Mo\n0.853298 0.146701 0.640204 Mo\n0.853298 0.706597 0.640204 Mo\n0.146701 0.293402 0.140204 Mo\n0.829397 0.658795 0.257104 O\n0.000000 0.000000 0.495737 O\n0.000000 0.000000 0.995738 O\n0.341204 0.170602 0.257104 O\n0.829397 0.170602 0.257104 O\n0.658795 0.829397 0.757105 O\n0.170602 0.829397 0.757105 O\n0.487680 0.975360 0.019705 O\n0.024638 0.512319 0.019705 O\n0.487680 0.512319 0.019705 O\n0.975361 0.487680 0.519705 O\n0.666666 0.333333 0.744595 O\n0.512319 0.487680 0.519705 O\n0.512319 0.024639 0.519705 O\n0.170602 0.341204 0.757105 O\n0.333333 0.666666 0.244595 O\n",
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"structure_string": "Mg2 Co3 O8\n1.0\n4.582426 0.028027 -1.379225\n-0.829371 4.929253 -2.655389\n-0.023505 -0.145851 5.768946\nMg Co O\n2 3 8\ndirect\n0.654177 0.725032 0.450063 Mg\n0.345824 0.274969 0.549938 Mg\n0.500001 0.999999 -0.000001 Co\n1.000000 0.740869 -0.000001 Co\n1.000000 0.259132 -0.000000 Co\n0.071074 0.395061 0.790123 O\n0.928928 0.604938 0.209877 O\n0.087880 0.895797 0.791596 O\n0.912122 0.104202 0.208403 O\n0.399868 0.338894 0.224542 O\n0.399868 0.885648 0.224542 O\n0.600135 0.114352 0.775459 O\n0.600135 0.661106 0.775458 O\n",
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"structure_string": "Li4 Mn6 F16\n1.0\n10.340685 0.000000 0.000000\n-0.000000 4.625428 2.371969\n-0.000000 0.021429 6.327465\nLi Mn F\n4 6 16\ndirect\n0.138921 0.093581 0.352417 Li\n0.638921 0.406419 0.647584 Li\n0.361079 0.593581 0.352417 Li\n0.861079 0.906419 0.647584 Li\n0.141671 0.865153 0.895768 Mn\n0.000000 0.500000 0.500000 Mn\n0.641671 0.634848 0.104233 Mn\n0.858328 0.134847 0.104233 Mn\n0.500000 0.000000 0.500000 Mn\n0.358329 0.365153 0.895768 Mn\n0.192195 0.421745 0.058764 F\n0.042570 0.751063 0.667840 F\n0.561072 0.630984 0.800297 F\n0.061072 0.869017 0.199704 F\n0.542570 0.748938 0.332161 F\n0.317846 0.761820 0.576654 F\n0.807804 0.578255 0.941237 F\n0.957430 0.248938 0.332161 F\n0.457430 0.251063 0.667840 F\n0.938928 0.130984 0.800297 F\n0.438928 0.369017 0.199704 F\n0.817845 0.738181 0.423346 F\n0.182154 0.261820 0.576654 F\n0.692195 0.078255 0.941237 F\n0.682154 0.238181 0.423346 F\n0.307804 0.921745 0.058764 F\n",
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"structure_string": "Ta4 Ni6 S16\n1.0\n3.347752 0.000000 0.000000\n0.000000 10.137473 0.000000\n0.000000 0.000000 14.200292\nTa Ni S\n4 6 16\ndirect\n0.500000 0.201918 0.119115 Ta\n0.500000 0.701918 0.380885 Ta\n0.500000 0.298082 0.619114 Ta\n0.500000 0.798082 0.880885 Ta\n0.000000 0.500000 0.500000 Ni\n0.000000 0.869115 0.274705 Ni\n0.000000 0.130884 0.725295 Ni\n0.000000 0.630884 0.774705 Ni\n0.000000 0.369115 0.225295 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.280335 0.491795 S\n0.000000 0.780334 0.008205 S\n0.500000 0.941498 0.368721 S\n0.000000 0.027079 0.154988 S\n0.500000 0.058502 0.631279 S\n0.500000 0.441498 0.131279 S\n0.500000 0.558502 0.868721 S\n0.500000 0.753735 0.713685 S\n0.000000 0.719665 0.508205 S\n0.500000 0.246265 0.286315 S\n0.000000 0.527078 0.345012 S\n0.500000 0.253735 0.786315 S\n0.500000 0.746265 0.213685 S\n0.000000 0.972921 0.845012 S\n0.000000 0.219665 0.991795 S\n0.000000 0.472921 0.654988 S\n",
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"S"
],
"chemical_system": "Ni-S-Ta",
"density": 5.475080673541825,
"density_atomic": 0.053950203157438884,
"volume": 481.92589607357223,
"volume_molar": 11.16240608478532,
"formula_full": "Ta4 Ni6 S16",
"formula_reduced": "Ta2Ni3S8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.9331473538461537,
"spacegroup": 55
},
{
"id": "jvasp-56376",
"created_at": "2022-09-04T14:38:34.008807Z",
"updated_at": "2022-09-04T14:38:34.008840Z",
"structure_string": "Na2 Ti3 Cl8\n1.0\n6.215075 0.019207 4.779001\n2.364567 5.747725 4.779001\n0.028574 0.019207 7.839973\nNa Ti Cl\n2 3 8\ndirect\n0.827604 0.827604 0.827603 Na\n0.158918 0.158918 0.158918 Na\n0.060635 0.471435 0.471435 Ti\n0.471436 0.471435 0.060635 Ti\n0.471435 0.060636 0.471435 Ti\n0.900928 0.900927 0.401778 Cl\n0.900927 0.401780 0.900926 Cl\n0.587169 0.091003 0.091003 Cl\n0.401779 0.900927 0.900926 Cl\n0.421929 0.421929 0.421929 Cl\n0.091004 0.587168 0.091003 Cl\n0.604671 0.604671 0.604671 Cl\n0.091003 0.091003 0.587168 Cl\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Na",
"Ti",
"Cl"
],
"chemical_system": "Cl-Na-Ti",
"density": 2.820723584645637,
"density_atomic": 0.04666657020694551,
"volume": 278.5720043780971,
"volume_molar": 12.904614016617208,
"formula_full": "Na2 Ti3 Cl8",
"formula_reduced": "Na2Ti3Cl8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 0.899592733846154,
"spacegroup": 160
}
]
}