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{
"id": "jvasp-36966",
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"updated_at": "2022-09-04T14:38:03.899025Z",
"structure_string": "Rb1 Pb1 Cl3\n1.0\n5.664502 0.002380 -0.047154\n-0.000118 5.625062 0.002507\n-0.063257 -0.004253 5.677446\nRb Pb Cl\n1 1 3\ndirect\n0.071050 0.000078 0.956454 Rb\n0.488605 0.500013 0.499134 Pb\n0.432687 0.000056 0.477250 Cl\n0.984488 0.500300 0.556283 Cl\n0.463168 0.499556 0.000886 Cl\n",
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{
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"structure_string": "Bi7 S9 Cl3\n1.0\n11.240537 -2.982896 0.000000\n-7.820515 13.535412 0.000000\n0.000000 0.000000 4.047903\nBi S Cl\n7 9 3\ndirect\n0.086407 0.661374 0.250000 Bi\n0.354296 0.549911 0.250000 Bi\n0.631931 0.917563 0.250000 Bi\n0.302539 0.973221 0.749999 Bi\n0.782199 0.698197 0.749999 Bi\n0.084768 0.114760 0.749999 Bi\n0.816363 0.279284 0.749999 Bi\n0.898056 0.942601 0.250000 S\n0.587922 0.544351 0.250000 S\n0.797198 0.081890 0.749999 S\n0.080711 0.834394 0.250000 S\n0.334625 0.805378 0.749999 S\n0.347058 0.163629 0.749999 S\n0.113365 0.482247 0.749999 S\n0.861487 0.573861 0.749999 S\n0.544068 0.719806 0.749999 S\n0.761563 0.365308 0.250000 Cl\n0.555609 0.076832 0.250000 Cl\n0.163388 0.294433 0.250000 Cl\n",
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{
"id": "jvasp-44763",
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"updated_at": "2022-09-04T14:38:04.785406Z",
"structure_string": "Li4 Mn3 Fe1 P4 O16\n1.0\n0.000000 4.733451 0.000152\n6.080743 0.000000 0.000000\n0.000000 -0.011694 -10.418954\nLi Mn Fe P O\n4 3 1 4 16\ndirect\n0.002613 0.249177 0.002352 Li\n0.002613 0.750822 0.002352 Li\n0.498138 0.750849 0.498570 Li\n0.498138 0.249151 0.498570 Li\n0.971081 0.500000 0.718753 Mn\n0.528322 0.500000 0.219152 Mn\n0.474530 0.000000 0.781251 Mn\n0.032142 0.000000 0.281552 Fe\n0.080734 0.500000 0.407704 P\n0.413165 0.500000 0.908903 P\n0.591002 0.000000 0.094225 P\n0.913495 0.000000 0.589077 P\n0.211523 0.703705 0.336458 O\n0.237417 0.000000 0.592386 O\n0.266688 0.000000 0.097016 O\n0.279610 0.297003 0.838693 O\n0.279610 0.702996 0.838693 O\n0.287518 0.500000 0.046672 O\n0.714092 0.000000 0.955823 O\n0.779354 0.202601 0.659513 O\n0.726849 0.202804 0.163778 O\n0.736991 0.500000 0.906392 O\n0.756860 0.500000 0.406938 O\n0.779354 0.797398 0.659513 O\n0.211523 0.296295 0.336458 O\n0.788237 0.000000 0.451013 O\n0.726849 0.797196 0.163778 O\n0.211554 0.500000 0.544412 O\n",
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"formula_full": "Li4 Mn3 Fe1 P4 O16",
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{
"id": "jvasp-40659",
"created_at": "2022-09-04T14:38:06.088188Z",
"updated_at": "2022-09-04T14:38:06.088217Z",
"structure_string": "Li4 Mn3 Nb1 P4 O16\n1.0\n0.000000 4.734154 0.011076\n6.147317 0.000000 0.000000\n0.000000 -0.026905 -10.594161\nLi Mn Nb P O\n4 3 1 4 16\ndirect\n0.006828 0.246874 0.991715 Li\n0.006828 0.753126 0.991715 Li\n0.496268 0.747601 0.501964 Li\n0.496268 0.252400 0.501964 Li\n0.029980 0.000000 0.720078 Mn\n0.474990 0.000000 0.219145 Mn\n0.533628 0.500000 0.780815 Mn\n0.976066 0.500000 0.274724 Nb\n0.906536 0.000000 0.414750 P\n0.589542 0.000000 0.909582 P\n0.417259 0.500000 0.085267 P\n0.084992 0.500000 0.595262 P\n0.767297 0.800180 0.346051 O\n0.761037 0.500000 0.597484 O\n0.741254 0.500000 0.083857 O\n0.721426 0.201171 0.840435 O\n0.721426 0.798829 0.840435 O\n0.715239 0.000000 0.045534 O\n0.286650 0.500000 0.950981 O\n0.218924 0.298645 0.663708 O\n0.286036 0.297409 0.155372 O\n0.265028 0.000000 0.906203 O\n0.229614 0.000000 0.407815 O\n0.218924 0.701355 0.663708 O\n0.767297 0.199820 0.346051 O\n0.209614 0.500000 0.459492 O\n0.286036 0.702591 0.155372 O\n0.784983 0.000000 0.550517 O\n",
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"density_atomic": 0.09081677024457137,
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{
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"created_at": "2022-09-04T14:38:06.091049Z",
"updated_at": "2022-09-04T14:38:06.091076Z",
"structure_string": "K1 Na1 Nb2 O6\n1.0\n3.995990 -0.000000 0.000000\n0.000000 4.082462 0.026512\n0.000000 -0.001212 8.065318\nK Na Nb O\n1 1 2 6\ndirect\n0.500000 0.483589 0.241661 K\n0.500000 0.534952 0.749352 Na\n-0.000000 0.999713 0.993174 Nb\n-0.000000 0.996460 0.498461 Nb\n0.500000 0.953704 0.485448 O\n0.500000 0.956987 0.976909 O\n-0.000000 0.965096 0.232975 O\n-0.000000 0.948720 0.735096 O\n-0.000000 0.460068 0.489817 O\n-0.000000 0.463107 0.978306 O\n",
"nsites": 10,
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"volume": 131.5735107324343,
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"formula_full": "K1 Na1 Nb2 O6",
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"spacegroup": 6
},
{
"id": "jvasp-36920",
"created_at": "2022-09-04T14:38:07.361313Z",
"updated_at": "2022-09-04T14:38:07.361327Z",
"structure_string": "Ni1 Bi1 O3\n1.0\n3.787530 -0.026213 -0.019471\n0.028964 4.006190 -0.028013\n0.021129 0.086055 3.836478\nNi Bi O\n1 1 3\ndirect\n0.493961 0.504460 0.493777 Ni\n-0.005466 0.074833 0.040879 Bi\n0.493743 0.983646 0.452046 O\n0.493833 0.443486 0.988780 O\n0.993931 0.443573 0.484525 O\n",
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},
{
"id": "jvasp-45236",
"created_at": "2022-09-04T14:38:07.901663Z",
"updated_at": "2022-09-04T14:38:07.901690Z",
"structure_string": "Li3 V6 O16\n1.0\n0.000000 6.690161 -0.017287\n3.613323 0.000000 0.000000\n0.000000 -3.043476 -11.470299\nLi V O\n3 6 16\ndirect\n0.817283 0.500000 0.319118 Li\n0.184301 0.000000 0.677085 Li\n0.527356 0.500000 0.951154 Li\n0.268509 0.500000 0.196902 V\n0.696693 0.000000 0.536165 V\n0.117773 0.500000 0.918076 V\n0.877245 0.000000 0.084467 V\n0.306237 0.500000 0.463714 V\n0.733420 0.000000 0.801375 V\n0.392715 0.000000 0.459038 O\n0.497776 0.000000 0.718039 O\n0.127338 0.500000 0.327095 O\n0.176047 0.500000 0.563812 O\n0.938043 0.500000 0.068446 O\n0.249289 0.500000 0.817646 O\n0.765803 0.000000 0.191840 O\n0.503022 0.500000 0.279865 O\n0.828276 0.000000 0.437096 O\n0.876421 0.000000 0.673205 O\n0.662690 0.000000 0.951918 O\n0.610552 0.500000 0.540604 O\n0.325638 0.500000 0.046149 O\n0.182930 0.000000 0.173704 O\n0.047231 0.000000 0.927748 O\n0.810233 0.500000 0.825571 O\n",
"nsites": 25,
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"elements": [
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{
"id": "jvasp-44655",
"created_at": "2022-09-04T14:38:07.565931Z",
"updated_at": "2022-09-04T14:38:07.565958Z",
"structure_string": "Mn1 Fe3 P4 O16\n1.0\n0.000000 4.811175 -0.000588\n5.842601 0.000000 0.000000\n0.000000 -0.070913 -9.828547\nMn Fe P O\n1 3 4 16\ndirect\n0.073299 0.000000 0.720829 Mn\n0.441398 0.000000 0.225996 Fe\n0.561891 0.500000 0.775816 Fe\n0.941813 0.500000 0.274965 Fe\n0.106893 0.500000 0.591828 P\n0.386558 0.500000 0.091496 P\n0.610990 0.000000 0.904419 P\n0.893619 0.000000 0.410419 P\n0.743419 0.793906 0.338736 O\n0.795719 0.500000 0.617658 O\n0.698968 0.500000 0.120896 O\n0.757644 0.207173 0.833356 O\n0.757644 0.792827 0.833356 O\n0.653854 0.000000 0.058505 O\n0.333236 0.500000 0.938448 O\n0.205208 0.000000 0.382981 O\n0.240189 0.293361 0.164596 O\n0.294277 0.000000 0.876678 O\n0.743419 0.206094 0.338736 O\n0.256072 0.706841 0.665576 O\n0.256072 0.293159 0.665576 O\n0.165769 0.500000 0.439554 O\n0.240189 0.706639 0.164596 O\n0.841858 0.000000 0.564987 O\n",
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"formula_full": "Mn1 Fe3 P4 O16",
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{
"id": "jvasp-36881",
"created_at": "2022-09-04T14:38:07.825674Z",
"updated_at": "2022-09-04T14:38:07.825703Z",
"structure_string": "Rb1 Sr1 Cl3\n1.0\n5.659151 -0.039776 0.000064\n-0.053572 5.649762 0.003776\n0.000504 -0.003198 5.622008\nRb Sr Cl\n1 1 3\ndirect\n-0.067963 0.037686 -0.000572 Rb\n0.512652 0.500556 0.500002 Sr\n0.556992 0.513810 0.000040 Cl\n0.016721 0.458718 0.500514 Cl\n0.541596 -0.000771 0.500016 Cl\n",
"nsites": 5,
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{
"id": "jvasp-36888",
"created_at": "2022-09-04T14:38:07.945165Z",
"updated_at": "2022-09-04T14:38:07.945192Z",
"structure_string": "Rb1 Pb1 Br3\n1.0\n5.925411 0.002075 0.087697\n0.003986 5.892528 -0.001785\n0.100657 0.004813 5.942322\nRb Pb Br\n1 1 3\ndirect\n-0.071873 -0.000538 0.952137 Rb\n0.515058 0.500095 0.500526 Pb\n0.563979 0.000128 0.479155 Br\n0.021184 0.499652 0.554846 Br\n0.531651 0.500661 0.003335 Br\n",
"nsites": 5,
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},
{
"id": "jvasp-46750",
"created_at": "2022-09-04T14:38:07.978429Z",
"updated_at": "2022-09-04T14:38:07.978452Z",
"structure_string": "Li6 Mn1 Fe1 P2 C2 O14\n1.0\n0.000000 4.955103 0.108426\n6.379768 0.000000 0.000000\n0.000000 -0.854121 -8.539821\nLi Mn Fe P C O\n6 1 1 2 2 14\ndirect\n0.803940 0.500000 0.897173 Li\n0.270846 0.262285 0.731902 Li\n0.270846 0.737715 0.731902 Li\n0.729938 0.766588 0.267956 Li\n0.729938 0.233412 0.267956 Li\n0.195251 0.000000 0.104799 Li\n0.223615 0.500000 0.341463 Mn\n0.786162 0.000000 0.665724 Fe\n0.261475 0.000000 0.407335 P\n0.735066 0.500000 0.593951 P\n0.665023 0.000000 0.960391 C\n0.337344 0.500000 0.036813 C\n0.521582 0.500000 0.159829 O\n0.149446 0.812497 0.302527 O\n0.149446 0.187504 0.302527 O\n0.824539 0.500000 0.429317 O\n0.579141 0.000000 0.426600 O\n0.418247 0.500000 0.578381 O\n0.916927 0.000000 0.938162 O\n0.848019 0.689265 0.696805 O\n0.848019 0.310735 0.696805 O\n0.483946 0.000000 0.835729 O\n0.410826 0.500000 0.896603 O\n0.589475 0.000000 0.099834 O\n0.164807 0.000000 0.570156 O\n0.086131 0.500000 0.059352 O\n",
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{
"id": "jvasp-53181",
"created_at": "2022-09-04T14:38:08.069308Z",
"updated_at": "2022-09-04T14:38:08.069342Z",
"structure_string": "Mg6 B2 H4 O10 F2\n1.0\n0.000000 8.985238 0.016138\n3.140403 0.000000 0.000000\n0.000000 -4.452039 -7.824499\nMg B H O F\n6 2 4 10 2\ndirect\n0.972565 0.500000 0.341679 Mg\n0.665224 0.500000 0.625470 Mg\n0.629347 0.000000 0.967716 Mg\n0.374258 0.500000 0.031966 Mg\n0.348672 0.000000 0.376730 Mg\n0.038311 0.000000 0.660193 Mg\n0.672717 0.000000 0.334414 B\n0.338553 0.500000 0.668676 B\n0.134428 0.000000 0.964063 H\n0.014166 0.000000 0.168175 H\n0.853541 0.500000 0.002039 H\n0.177243 0.500000 0.159078 H\n0.849781 0.000000 0.399561 O\n0.609623 0.000000 0.448890 O\n0.802728 0.500000 0.076014 O\n0.562122 0.000000 0.158309 O\n0.301487 0.500000 0.210781 O\n0.449899 0.500000 0.845410 O\n0.206080 0.000000 0.911051 O\n0.406888 0.500000 0.559357 O\n0.161231 0.500000 0.602445 O\n0.091161 0.000000 0.291587 O\n0.911671 0.500000 0.697799 F\n0.708306 0.000000 0.788593 F\n",
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]
}