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{
"id": "jvasp-45746",
"created_at": "2022-09-04T14:37:59.374524Z",
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"structure_string": "Na4 Sm2 P2 C2 O14\n1.0\n0.000000 5.083361 -0.034965\n7.042960 0.000000 0.000000\n0.000000 -0.066064 -9.461473\nNa Sm P C O\n4 2 2 2 14\ndirect\n0.243767 0.489047 0.202720 Na\n0.243767 0.010953 0.202720 Na\n0.756234 0.510953 0.797280 Na\n0.756234 0.989047 0.797280 Na\n0.776258 0.750000 0.387433 Sm\n0.223743 0.250000 0.612568 Sm\n0.706692 0.250000 0.406260 P\n0.293308 0.750000 0.593741 P\n0.747690 0.750000 0.089333 C\n0.252311 0.250000 0.910668 C\n0.456786 0.250000 0.823938 O\n0.156899 0.929313 0.651525 O\n0.156899 0.570687 0.651525 O\n0.731863 0.250000 0.572383 O\n0.593459 0.750000 0.623849 O\n0.406542 0.250000 0.376152 O\n0.975996 0.750000 0.152782 O\n0.843101 0.429313 0.348475 O\n0.843101 0.070687 0.348475 O\n0.543214 0.750000 0.176062 O\n0.024004 0.250000 0.847219 O\n0.279794 0.250000 0.043060 O\n0.268138 0.750000 0.427617 O\n0.720207 0.750000 0.956940 O\n",
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{
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"structure_string": "Li4 V2 As2 C2 O14\n1.0\n0.000000 5.011166 0.017022\n6.526315 0.000000 0.000000\n0.000000 -0.488936 -8.603267\nLi V As C O\n4 2 2 2 14\ndirect\n0.780411 0.489647 0.207378 Li\n0.780411 0.010352 0.207378 Li\n0.219589 0.510352 0.792623 Li\n0.219589 0.989647 0.792623 Li\n0.204544 0.250000 0.332315 V\n0.795456 0.749999 0.667685 V\n0.286857 0.749999 0.415914 As\n0.713143 0.250000 0.584087 As\n0.275042 0.250000 0.048701 C\n0.724959 0.749999 0.951300 C\n0.526676 0.749999 0.842629 O\n0.827205 0.044863 0.693363 O\n0.827205 0.455136 0.693363 O\n0.165386 0.749999 0.600109 O\n0.369363 0.250000 0.554005 O\n0.630637 0.749999 0.445995 O\n0.037263 0.250000 0.104423 O\n0.172795 0.544863 0.306638 O\n0.172795 0.955136 0.306638 O\n0.473325 0.250000 0.157372 O\n0.962737 0.749999 0.895578 O\n0.687721 0.749999 0.095097 O\n0.834614 0.250000 0.399892 O\n0.312280 0.250000 0.904904 O\n",
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{
"id": "jvasp-113159",
"created_at": "2022-09-04T14:38:46.615223Z",
"updated_at": "2022-09-04T14:38:46.615253Z",
"structure_string": "Li2 Mn2 P4 H2 O14\n1.0\n5.789994 -0.033915 2.256884\n-1.298524 6.987952 1.097152\n-0.015153 -0.185491 6.420327\nLi Mn P H O\n2 2 4 2 14\ndirect\n0.399158 0.109120 0.172741 Li\n0.600842 0.890879 0.827258 Li\n0.273827 0.311631 0.714173 Mn\n0.726173 0.688367 0.285827 Mn\n0.245384 0.674855 0.313488 P\n0.754616 0.325143 0.686511 P\n0.880445 0.138127 0.285105 P\n0.119556 0.861873 0.714895 P\n0.205306 0.685085 0.959113 H\n0.794694 0.314913 0.040887 H\n0.923094 0.258024 0.464828 O\n0.076905 0.741975 0.535171 O\n0.298147 0.762008 0.794634 O\n0.701855 0.237991 0.205365 O\n0.635504 0.483644 0.616066 O\n0.364496 0.516354 0.383935 O\n0.926637 0.385069 0.799036 O\n0.436206 0.843165 0.170654 O\n0.881989 0.833120 0.907550 O\n0.118009 0.166878 0.092451 O\n0.234689 0.062348 0.587318 O\n0.073362 0.614930 0.200964 O\n0.563796 0.156836 0.829345 O\n0.765312 0.937651 0.412681 O\n",
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{
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"created_at": "2022-09-04T14:38:15.395035Z",
"updated_at": "2022-09-04T14:38:15.395062Z",
"structure_string": "K4 Nd2 P2 C2 O14\n1.0\n0.000000 5.158188 0.325595\n7.289899 0.000000 0.000000\n0.000000 -1.079775 -9.567859\nK Nd P C O\n4 2 2 2 14\ndirect\n0.144443 0.038237 0.179524 K\n0.144443 0.461763 0.179524 K\n0.855558 0.538238 0.820477 K\n0.855558 0.961763 0.820477 K\n0.743666 0.750000 0.370408 Nd\n0.256336 0.250000 0.629593 Nd\n0.674052 0.250000 0.422301 P\n0.325950 0.750000 0.577700 P\n0.582431 0.750000 0.060295 C\n0.417571 0.250000 0.939706 C\n0.564758 0.250000 0.840628 O\n0.223107 0.925463 0.639688 O\n0.223107 0.574537 0.639688 O\n0.768768 0.250000 0.587368 O\n0.631233 0.750000 0.599290 O\n0.368768 0.250000 0.400710 O\n0.837379 0.750000 0.106965 O\n0.776894 0.425463 0.360312 O\n0.776894 0.074537 0.360312 O\n0.435243 0.750000 0.159373 O\n0.162623 0.250000 0.893036 O\n0.516443 0.250000 0.069172 O\n0.231233 0.750000 0.412632 O\n0.483559 0.750000 0.930828 O\n",
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{
"id": "jvasp-44614",
"created_at": "2022-09-04T14:38:14.722084Z",
"updated_at": "2022-09-04T14:38:14.722111Z",
"structure_string": "Li4 Mn2 C2 S2 O14\n1.0\n0.000000 4.814294 0.198961\n6.389873 0.000000 0.000000\n0.000000 -0.737084 -9.101688\nLi Mn C S O\n4 2 2 2 14\ndirect\n0.783544 0.483337 0.168034 Li\n0.783544 0.016663 0.168034 Li\n0.216456 0.516662 0.831966 Li\n0.216456 0.983337 0.831966 Li\n0.255754 0.250000 0.366122 Mn\n0.744246 0.750000 0.633879 Mn\n0.272821 0.250000 0.070820 C\n0.727179 0.750000 0.929181 C\n0.234891 0.750000 0.396767 S\n0.765109 0.250000 0.603233 S\n0.518565 0.750000 0.820528 O\n0.873103 0.063344 0.687802 O\n0.873103 0.436655 0.687802 O\n0.150675 0.750000 0.546961 O\n0.452692 0.250000 0.586822 O\n0.547308 0.750000 0.413178 O\n0.022022 0.250000 0.107781 O\n0.126897 0.563344 0.312198 O\n0.126897 0.936655 0.312198 O\n0.481436 0.250000 0.179473 O\n0.977978 0.750000 0.892220 O\n0.677601 0.750000 0.063740 O\n0.849325 0.250000 0.453039 O\n0.322399 0.250000 0.936261 O\n",
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{
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"created_at": "2022-09-04T14:38:09.049029Z",
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"structure_string": "K4 Cr2 P2 C2 O14\n1.0\n0.000000 5.500074 -0.035356\n6.612280 0.000000 0.000000\n0.000000 0.000968 -9.625883\nK Cr P C O\n4 2 2 2 14\ndirect\n0.244153 0.473264 0.244786 K\n0.244153 0.026736 0.244786 K\n0.755847 0.526736 0.755214 K\n0.755847 0.973264 0.755214 K\n0.773267 0.750000 0.356296 Cr\n0.226732 0.250000 0.643704 Cr\n0.722499 0.250000 0.432269 P\n0.277500 0.750000 0.567731 P\n0.725952 0.750000 0.103892 C\n0.274047 0.250000 0.896109 C\n0.454471 0.250000 0.804237 O\n0.229508 0.940816 0.658075 O\n0.229508 0.559184 0.658075 O\n0.892192 0.250000 0.560117 O\n0.550333 0.750000 0.520957 O\n0.449667 0.250000 0.479044 O\n0.936999 0.750000 0.167735 O\n0.770492 0.440816 0.341925 O\n0.770492 0.059184 0.341925 O\n0.545529 0.750000 0.195763 O\n0.063001 0.250000 0.832265 O\n0.302477 0.250000 0.023883 O\n0.107808 0.750000 0.439883 O\n0.697523 0.750000 0.976117 O\n",
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{
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"structure_string": "Na4 Dy2 P2 C2 O14\n1.0\n9.393520 0.000000 -0.193788\n0.000000 6.972251 0.000000\n0.014736 0.000000 5.028516\nNa Dy P C O\n4 2 2 2 14\ndirect\n0.208504 0.488108 0.233576 Na\n0.208504 0.011891 0.233576 Na\n0.791497 0.511891 0.766424 Na\n0.791497 0.988108 0.766424 Na\n0.374876 0.750000 0.771703 Dy\n0.625124 0.250000 0.228297 Dy\n0.411528 0.250000 0.695567 P\n0.588472 0.750000 0.304433 P\n0.082745 0.750000 0.730700 C\n0.917255 0.250000 0.269301 C\n0.829525 0.250000 0.472092 O\n0.654688 0.931979 0.185020 O\n0.654688 0.568021 0.185020 O\n0.576639 0.250000 0.755457 O\n0.604582 0.750000 0.613277 O\n0.395418 0.250000 0.386723 O\n0.147119 0.750000 0.963696 O\n0.345313 0.431979 0.814981 O\n0.345313 0.068021 0.814981 O\n0.170475 0.750000 0.527909 O\n0.852881 0.250000 0.036304 O\n0.050481 0.250000 0.300742 O\n0.423362 0.750000 0.244543 O\n0.949519 0.750000 0.699259 O\n",
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"structure_string": "Li4 Fe2 B2 As2 O14\n1.0\n6.232686 -0.000000 0.000000\n0.000000 5.066615 0.310448\n-0.000000 0.046460 8.624091\nLi Fe B As O\n4 2 2 2 14\ndirect\n0.022282 0.768857 0.804264 Li\n0.477718 0.768857 0.804264 Li\n0.522283 0.231144 0.195736 Li\n0.977718 0.231144 0.195736 Li\n0.250000 0.208039 0.681233 Fe\n0.750000 0.791961 0.318767 Fe\n0.250000 0.270465 0.951366 B\n0.750000 0.729536 0.048634 B\n0.750000 0.282470 0.570783 As\n0.250000 0.717531 0.429217 As\n0.750000 0.531240 0.173659 O\n0.045073 0.819574 0.304810 O\n0.454928 0.819574 0.304810 O\n0.750000 0.141410 0.395267 O\n0.250000 0.379069 0.474474 O\n0.750000 0.620932 0.525526 O\n0.250000 0.026660 0.880687 O\n0.545073 0.180426 0.695190 O\n0.954928 0.180426 0.695190 O\n0.250000 0.468761 0.826341 O\n0.750000 0.973341 0.119313 O\n0.750000 0.693066 0.898807 O\n0.250000 0.858591 0.604733 O\n0.250000 0.306935 0.101194 O\n",
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{
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"structure_string": "Li4 Ti2 P2 C2 O14\n1.0\n0.000000 4.958226 0.021139\n6.398555 0.000000 0.000000\n0.000000 -0.540810 -8.566765\nLi Ti P C O\n4 2 2 2 14\ndirect\n0.771835 0.007120 0.211046 Li\n0.228166 0.992879 0.788954 Li\n0.228166 0.507120 0.788954 Li\n0.771835 0.492879 0.211046 Li\n0.788953 0.749999 0.654111 Ti\n0.211047 0.250000 0.345889 Ti\n0.718756 0.250000 0.584470 P\n0.281245 0.749999 0.415530 P\n0.728786 0.749999 0.944653 C\n0.271214 0.250000 0.055348 C\n0.302622 0.250000 0.910444 O\n0.697378 0.749999 0.089556 O\n0.404864 0.250000 0.566282 O\n0.824315 0.056536 0.676726 O\n0.824315 0.443463 0.676726 O\n0.825364 0.250000 0.418619 O\n0.966481 0.749999 0.886217 O\n0.175686 0.556536 0.323274 O\n0.175686 0.943463 0.323274 O\n0.476804 0.250000 0.161873 O\n0.595137 0.749999 0.433718 O\n0.523197 0.749999 0.838128 O\n0.174637 0.749999 0.581381 O\n0.033519 0.250000 0.113783 O\n",
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{
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"structure_string": "Li4 Sc2 P2 C2 O14\n1.0\n0.000000 4.804979 0.090515\n6.528101 0.000000 0.000000\n0.000000 -0.291243 -8.777435\nLi Sc P C O\n4 2 2 2 14\ndirect\n0.789881 0.000680 0.199651 Li\n0.789881 0.499319 0.199651 Li\n0.210120 0.500680 0.800350 Li\n0.210120 -0.000680 0.800350 Li\n0.233850 0.250000 0.359077 Sc\n0.766151 0.750000 0.640924 Sc\n0.280294 0.750000 0.408590 P\n0.719707 0.250000 0.591411 P\n0.261086 0.250000 0.062355 C\n0.738915 0.750000 0.937646 C\n0.525027 0.750000 0.837641 O\n0.832970 0.058897 0.675688 O\n0.832970 0.441103 0.675688 O\n0.197653 0.750000 0.578209 O\n0.394883 0.250000 0.583486 O\n0.605118 0.750000 0.416515 O\n0.018670 0.250000 0.122885 O\n0.167031 0.558897 0.324313 O\n0.167031 0.941103 0.324313 O\n0.474974 0.250000 0.162361 O\n0.981331 0.750000 0.877116 O\n0.709666 0.750000 0.080220 O\n0.802348 0.250000 0.421792 O\n0.290335 0.250000 0.919781 O\n",
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"created_at": "2022-09-04T14:38:03.053040Z",
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"structure_string": "Ba2 Na2 Sc2 Si4 O14\n1.0\n0.000000 6.864613 0.007232\n5.684181 0.000000 0.000000\n0.000000 -2.965606 -8.368844\nBa Na Sc Si O\n2 2 2 4 14\ndirect\n0.705720 0.250000 0.534713 Ba\n0.294279 0.750000 0.465287 Ba\n0.269542 0.750000 -0.000565 Na\n0.730458 0.250000 0.000565 Na\n0.698547 0.750000 0.266979 Sc\n0.301451 0.250000 0.733021 Sc\n0.643283 0.750000 0.845131 Si\n0.356716 0.250000 0.154869 Si\n0.949361 0.750000 0.681171 Si\n0.050637 0.250000 0.318829 Si\n0.916648 0.013318 0.315301 O\n0.083351 0.513317 0.684698 O\n0.264236 0.250000 0.474650 O\n0.735763 0.750000 0.525350 O\n0.365414 0.250000 0.974529 O\n0.634585 0.750000 0.025471 O\n0.108565 0.250000 0.148759 O\n0.461180 0.008175 0.250701 O\n0.461180 0.491825 0.250701 O\n0.538818 0.991824 0.749299 O\n0.916648 0.486682 0.315301 O\n0.891433 0.750000 0.851240 O\n0.538818 0.508175 0.749299 O\n0.083351 0.986682 0.684698 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Sc",
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"O"
],
"chemical_system": "Ba-Na-O-Sc-Si",
"density": 3.79937411208992,
"density_atomic": 0.07352312818897822,
"volume": 326.4278954278474,
"volume_molar": 8.19081139273774,
"formula_full": "Ba2 Na2 Sc2 Si4 O14",
"formula_reduced": "BaNaScSi2O7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.259920993333333,
"spacegroup": 11
},
{
"id": "jvasp-44407",
"created_at": "2022-09-04T14:38:33.846385Z",
"updated_at": "2022-09-04T14:38:33.846411Z",
"structure_string": "Na4 V2 C2 S2 O14\n1.0\n0.000000 5.225553 -0.028824\n6.656603 0.000000 0.000000\n0.000000 -0.101379 -8.959807\nNa V C S O\n4 2 2 2 14\ndirect\n0.771560 0.000571 0.216938 Na\n0.771560 0.499429 0.216938 Na\n0.228439 0.500571 0.783061 Na\n0.228439 0.999429 0.783061 Na\n0.220428 0.250000 0.355998 V\n0.779571 0.750000 0.644002 V\n0.290349 0.250000 0.078967 C\n0.709650 0.750000 0.921032 C\n0.283601 0.750000 0.415690 S\n0.716399 0.250000 0.584310 S\n0.521895 0.750000 0.822260 O\n0.804827 0.070460 0.667161 O\n0.804827 0.429540 0.667161 O\n0.173439 0.750000 0.568898 O\n0.430104 0.250000 0.571465 O\n0.569896 0.750000 0.428535 O\n0.062399 0.250000 0.140238 O\n0.195172 0.570459 0.332839 O\n0.195172 0.929540 0.332839 O\n0.478104 0.250000 0.177740 O\n0.937600 0.750000 0.859762 O\n0.673335 0.750000 0.059832 O\n0.826560 0.250000 0.431102 O\n0.326664 0.250000 0.940168 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "C-Na-O-S-V",
"density": 2.6957283956716678,
"density_atomic": 0.0770017453359344,
"volume": 311.6812469028533,
"volume_molar": 7.820784754588736,
"formula_full": "Na4 V2 C2 S2 O14",
"formula_reduced": "Na2VCSO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.6761213916666664,
"spacegroup": 11
}
]
}