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{
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"structure_string": "Li4 V4 Si4 O16\n1.0\n5.556827 -0.000335 0.000155\n0.000520 7.498127 -2.554075\n-0.000244 -0.501815 7.816792\nLi V Si O\n4 4 4 16\ndirect\n0.833424 0.972410 0.076309 Li\n0.166577 0.972409 0.576307 Li\n0.338703 0.528870 0.337530 Li\n0.661299 0.528870 0.837530 Li\n0.665172 0.831195 0.648222 V\n0.843748 0.405701 0.442512 V\n0.334829 0.831194 0.148221 V\n0.156255 0.405700 0.942511 V\n0.162987 0.733761 0.790761 Si\n0.837014 0.733761 0.290762 Si\n0.347007 0.244251 0.524780 Si\n0.652995 0.244249 0.024780 Si\n0.818109 0.379300 0.956002 O\n0.181894 0.379300 0.456002 O\n0.306469 0.597335 0.874897 O\n0.693533 0.597335 0.374898 O\n0.228704 0.223279 0.708267 O\n0.771298 0.223280 0.208267 O\n0.887794 0.662596 0.713929 O\n0.850701 0.914000 0.487546 O\n0.318592 0.773593 0.632367 O\n0.681409 0.773592 0.132368 O\n0.611662 0.342083 0.581016 O\n0.388340 0.342082 0.081016 O\n0.340079 0.030440 0.379674 O\n0.149300 0.913999 -0.012455 O\n0.112207 0.662596 0.213929 O\n0.659922 0.030440 0.879675 O\n",
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{
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"structure_string": "K4 Au4 Se20\n1.0\n7.882562 -0.000000 3.410833\n2.497019 9.398822 5.043159\n-0.060868 0.030699 10.954532\nK Au Se\n4 4 20\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.250000 0.881076 0.618924 Au\n0.250000 0.618924 0.881076 Au\n0.750000 0.381076 0.118924 Au\n0.750000 0.118924 0.381076 Au\n0.560504 0.778714 0.522599 Se\n0.439495 0.221285 0.477401 Se\n0.638182 0.278714 0.022599 Se\n0.938547 0.352423 0.647576 Se\n0.438547 0.147577 0.852423 Se\n0.561452 0.852423 0.147576 Se\n0.061452 0.647576 0.352423 Se\n0.842573 0.718155 0.053811 Se\n0.114539 0.781845 0.446189 Se\n0.657427 0.446189 0.781844 Se\n0.385460 0.053811 0.718155 Se\n0.157427 0.281845 0.946189 Se\n0.885460 0.218156 0.553811 Se\n0.060504 0.022599 0.278715 Se\n0.614539 0.946188 0.281845 Se\n0.138182 0.522599 0.778714 Se\n0.939495 0.977401 0.721285 Se\n0.361817 0.721285 0.977401 Se\n0.861817 0.477401 0.221285 Se\n0.342573 0.553811 0.218156 Se\n",
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{
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"structure_string": "Li4 Fe2 Ni2 P4 O16\n1.0\n0.000000 4.706110 -0.000691\n5.959381 0.000000 0.000000\n0.000000 -0.083885 -10.152907\nLi Fe Ni P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.022280 0.750000 0.277880 Fe\n0.977719 0.250000 0.722120 Fe\n0.525165 0.250000 0.221665 Ni\n0.474834 0.750000 0.778335 Ni\n0.417178 0.250000 0.908290 P\n0.921433 0.750000 0.595589 P\n0.078566 0.250000 0.404411 P\n0.582821 0.750000 0.091710 P\n0.276615 0.044651 0.835640 O\n0.276615 0.455349 0.835640 O\n0.787674 0.541440 0.666254 O\n0.787674 0.958560 0.666254 O\n0.247323 0.750000 0.596553 O\n0.207847 0.250000 0.545983 O\n0.792152 0.750000 0.454017 O\n0.257204 0.750000 0.095567 O\n0.212325 0.041440 0.333746 O\n0.212325 0.458560 0.333746 O\n0.723384 0.544651 0.164360 O\n0.723384 0.955349 0.164360 O\n0.742795 0.250000 0.904433 O\n0.295417 0.250000 0.049818 O\n0.752676 0.250000 0.403447 O\n0.704582 0.750000 0.950182 O\n",
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{
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"structure_string": "Na8 Cu4 Sb4 S12\n1.0\n0.000000 5.838598 -0.065706\n17.209558 0.000000 0.000000\n0.000000 -3.107589 -6.192253\nNa Cu Sb S\n8 4 4 12\ndirect\n0.846324 0.037420 0.692200 Na\n0.153676 0.537420 0.807800 Na\n0.568939 0.108152 0.122749 Na\n0.431062 0.608152 0.377251 Na\n0.431062 0.891848 0.877251 Na\n0.568938 0.391848 0.622749 Na\n0.153676 0.962580 0.307800 Na\n0.846325 0.462580 0.192201 Na\n0.867595 0.209099 0.895049 Cu\n0.867596 0.290901 0.395049 Cu\n0.132405 0.790901 0.104951 Cu\n0.132405 0.709099 0.604951 Cu\n0.743099 0.673136 0.012718 Sb\n0.256901 0.326864 0.987282 Sb\n0.743099 0.826864 0.512718 Sb\n0.256901 0.173136 0.487282 Sb\n0.710303 0.192880 0.532772 S\n0.655879 0.946239 0.302154 S\n0.923944 0.612338 0.373250 S\n0.655879 0.553761 0.802154 S\n0.710303 0.307120 0.032772 S\n0.289697 0.692880 0.967228 S\n0.076057 0.112338 0.126750 S\n0.344121 0.053761 0.697846 S\n0.344121 0.446239 0.197846 S\n0.289698 0.807120 0.467228 S\n0.923943 0.887663 0.873250 S\n0.076057 0.387663 0.626750 S\n",
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"structure_string": "K6 Nd2 V4 O16\n1.0\n5.934201 -0.000000 0.000000\n0.000000 7.528215 0.108744\n-0.000000 -0.027621 9.940754\nK Nd V O\n6 2 4 16\ndirect\n0.250000 0.133670 0.087883 K\n0.750000 0.866329 0.912116 K\n0.250000 0.684408 0.420407 K\n0.750000 0.315591 0.579592 K\n0.250000 0.994528 0.690869 K\n0.750000 0.005472 0.309130 K\n0.750000 0.507651 0.206939 Nd\n0.250000 0.492349 0.793061 Nd\n0.750000 0.304052 0.923123 V\n0.250000 0.695947 0.076877 V\n0.750000 0.743114 0.586915 V\n0.250000 0.256885 0.413084 V\n0.250000 0.472331 0.044673 O\n0.750000 0.527669 0.955326 O\n0.510444 0.246188 0.833765 O\n0.010444 0.753811 0.166234 O\n0.489556 0.753811 0.166234 O\n0.989556 0.246188 0.833765 O\n0.750000 0.968250 0.592543 O\n0.489082 0.337865 0.331351 O\n0.750000 0.671236 0.421477 O\n0.250000 0.328763 0.578522 O\n0.510918 0.662134 0.668648 O\n0.010918 0.337865 0.331351 O\n0.750000 0.206091 0.081319 O\n0.989081 0.662134 0.668648 O\n0.250000 0.031749 0.407457 O\n0.250000 0.793908 0.918680 O\n",
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"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.056998842857143,
"spacegroup": 62
},
{
"id": "jvasp-46789",
"created_at": "2022-09-04T14:38:05.756115Z",
"updated_at": "2022-09-04T14:38:05.756133Z",
"structure_string": "Li4 Si6 Ni2 O16\n1.0\n0.000000 6.394744 0.127334\n8.114064 0.000000 0.000000\n0.000000 -1.927745 -6.431884\nLi Si Ni O\n4 6 2 16\ndirect\n0.832190 0.680617 0.244995 Li\n0.606230 0.182581 0.545872 Li\n0.393770 0.682581 0.454127 Li\n0.167810 0.180617 0.755005 Li\n0.782897 0.322730 0.933467 Si\n0.805314 0.834789 0.671570 Si\n0.576892 0.974017 0.951201 Si\n0.217104 0.822730 0.066533 Si\n0.423109 0.474017 0.048799 Si\n0.194686 0.334789 0.328430 Si\n0.004505 0.014274 0.365634 Ni\n-0.004504 0.514274 0.634366 Ni\n0.758573 0.683655 0.505944 O\n0.611177 0.166682 0.894485 O\n0.247794 0.409695 0.839178 O\n0.578624 0.863887 0.742162 O\n0.798781 0.359492 0.703493 O\n0.878095 0.012455 0.597727 O\n0.241427 0.183656 0.494056 O\n0.320322 0.974424 0.959710 O\n0.201219 0.859492 0.296507 O\n0.421376 0.363887 0.257838 O\n0.752206 0.909695 0.160822 O\n0.388823 0.666682 0.105515 O\n0.679678 0.474425 0.040290 O\n0.008397 0.265548 0.112384 O\n0.121905 0.512454 0.402273 O\n-0.008396 0.765548 0.887615 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 2.851413905537781,
"density_atomic": 0.08440300194098667,
"volume": 331.74175510460145,
"volume_molar": 7.134984090033424,
"formula_full": "Li4 Si6 Ni2 O16",
"formula_reduced": "Li2Si3NiO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.573752585714286,
"spacegroup": 4
},
{
"id": "jvasp-40685",
"created_at": "2022-09-04T14:38:04.991256Z",
"updated_at": "2022-09-04T14:38:04.991289Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.043181 0.000000 0.000000\n0.000000 6.068328 0.000000\n0.000000 0.000000 11.345283\nLi Mn P O\n4 4 4 16\ndirect\n0.753013 0.472528 0.176292 Li\n0.253013 0.972528 0.323707 Li\n0.753013 0.027472 0.676292 Li\n0.253013 0.527473 0.823707 Li\n0.259364 0.225782 0.078110 Mn\n0.759364 0.725782 0.421890 Mn\n0.259364 0.274218 0.578110 Mn\n0.759364 0.774218 0.921890 Mn\n0.248303 0.031118 0.828784 P\n0.748303 0.531118 0.671216 P\n0.248303 0.468882 0.328784 P\n0.748303 0.968882 0.171216 P\n0.867947 0.549414 0.796613 O\n0.942822 0.011912 0.822831 O\n0.442822 0.511912 0.677169 O\n0.367947 0.049413 0.703387 O\n0.860430 0.320632 0.609655 O\n0.822270 0.739794 0.597295 O\n0.322270 0.260206 0.402704 O\n0.860430 0.179368 0.109655 O\n0.867947 0.950587 0.296613 O\n0.942822 0.488088 0.322831 O\n0.442822 -0.011912 0.177169 O\n0.367947 0.450587 0.203387 O\n0.360430 0.820633 0.890345 O\n0.822270 0.760206 0.097296 O\n0.360430 0.679368 0.390345 O\n0.322270 0.239794 0.902704 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.000584096235825,
"density_atomic": 0.08064344938037603,
"volume": 347.2073704081114,
"volume_molar": 7.467613062525377,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.550640963054187,
"spacegroup": 33
}
]
}