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{
"id": "jvasp-90000",
"created_at": "2022-09-04T14:36:06.952003Z",
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"structure_string": "Ba2 Mn2 Se2 O1 F2\n1.0\n4.286519 -0.000000 -0.000000\n-0.000000 4.286519 -0.000000\n-2.143259 -2.143259 9.817140\nBa Mn Se O F\n2 2 2 1 2\ndirect\n0.329683 0.329683 0.659365 Ba\n0.670317 0.670317 0.340635 Ba\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.907257 0.907257 0.814513 Se\n0.092743 0.092743 0.185487 Se\n0.500000 0.500000 0.000000 O\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
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{
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"structure_string": "Fe2 P2 H10 C2 O8\n1.0\n4.648983 -0.029304 -0.000177\n-0.034807 5.481228 0.000302\n-0.000540 0.000805 8.379631\nFe P H C O\n2 2 10 2 8\ndirect\n0.749477 0.506896 0.012013 Fe\n0.249478 0.006899 0.987996 Fe\n0.667586 0.005285 0.193083 P\n0.167487 0.505359 0.806922 P\n0.182522 0.622026 0.183939 H\n0.157785 0.663812 0.539475 H\n0.659170 0.162704 0.460835 H\n0.336350 -0.003533 0.410457 H\n0.600831 0.841658 0.795843 H\n0.161948 0.337311 0.543327 H\n0.682482 0.122008 0.816052 H\n0.836138 0.495802 0.589592 H\n0.101060 0.341632 0.204099 H\n0.661091 0.836179 0.456350 H\n0.571932 0.000086 0.400357 C\n0.071715 0.500480 0.599653 C\n0.518375 0.007322 0.799324 O\n0.521769 0.230831 0.110910 O\n0.018492 0.507256 0.200658 O\n0.021723 0.730852 0.889124 O\n0.018235 0.278023 0.889966 O\n0.494677 0.511599 0.818580 O\n0.994772 0.011525 0.181424 O\n0.518294 0.778011 0.110016 O\n",
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{
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"updated_at": "2022-09-04T14:38:34.569189Z",
"structure_string": "Li4 Al2 P2 C2 O14\n1.0\n0.000000 4.960440 0.020182\n6.173523 0.000000 0.000000\n0.000000 -0.574446 -8.294322\nLi Al P C O\n4 2 2 2 14\ndirect\n0.776467 0.015455 0.210286 Li\n0.776467 0.484545 0.210286 Li\n0.223532 0.515455 0.789714 Li\n0.223532 0.984544 0.789714 Li\n0.208450 0.250000 0.345846 Al\n0.791549 0.750000 0.654154 Al\n0.272784 0.750000 0.423470 P\n0.727215 0.250000 0.576530 P\n0.266992 0.250000 0.060036 C\n0.733007 0.750000 0.939964 C\n0.535096 0.750000 0.823971 O\n0.818210 0.050391 0.675428 O\n0.818210 0.449609 0.675428 O\n0.143718 0.750000 0.588065 O\n0.415771 0.250000 0.539053 O\n0.584228 0.750000 0.460947 O\n0.028036 0.250000 0.116776 O\n0.181789 0.550390 0.324572 O\n0.181789 0.949609 0.324572 O\n0.464903 0.250000 0.176030 O\n0.971963 0.750000 0.883224 O\n0.691932 0.750000 0.088000 O\n0.856281 0.250000 0.411935 O\n0.308067 0.250000 0.912000 O\n",
"nsites": 24,
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"density_atomic": 0.0945147243906404,
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"formula_full": "Li4 Al2 P2 C2 O14",
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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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{
"id": "jvasp-36725",
"created_at": "2022-09-04T14:38:06.430017Z",
"updated_at": "2022-09-04T14:38:06.430045Z",
"structure_string": "K2 Ca2 Si2 H2 O8\n1.0\n0.000000 5.581167 0.014934\n7.470569 0.000000 0.000000\n0.000000 -2.703286 -4.941661\nK Ca Si H O\n2 2 2 2 8\ndirect\n0.356836 0.765507 0.721274 K\n0.643164 0.265507 0.278727 K\n0.995009 0.513349 0.006024 Ca\n0.004991 0.013349 0.993977 Ca\n0.679058 0.755268 0.372354 Si\n0.320942 0.255268 0.627647 Si\n0.963881 0.998239 0.464548 H\n0.036119 0.498239 0.535453 H\n0.344797 0.764360 0.212898 O\n0.655203 0.264360 0.787103 O\n0.812503 0.759739 0.703952 O\n0.187497 0.259739 0.296049 O\n0.804612 0.588168 0.277045 O\n0.195388 0.088168 0.722956 O\n0.810843 0.938370 0.291403 O\n0.189157 0.438370 0.708598 O\n",
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"formula_full": "K2 Ca2 Si2 H2 O8",
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{
"id": "jvasp-44367",
"created_at": "2022-09-04T14:38:06.444545Z",
"updated_at": "2022-09-04T14:38:06.444584Z",
"structure_string": "Li4 V2 B2 P2 O14\n1.0\n0.000000 5.173768 -0.048194\n6.147378 0.000000 0.000000\n0.000000 -0.523144 -8.679864\nLi V B P O\n4 2 2 2 14\ndirect\n0.744056 0.473527 0.193062 Li\n0.744056 0.026473 0.193062 Li\n0.255946 0.526473 0.806937 Li\n0.255946 0.973527 0.806937 Li\n0.204253 0.250000 0.323637 V\n0.795748 0.750000 0.676362 V\n0.256963 0.250000 0.050656 B\n0.743038 0.750000 0.949343 B\n0.289713 0.750000 0.439644 P\n0.710288 0.250000 0.560355 P\n0.540884 0.750000 0.830516 O\n0.799079 0.052560 0.660602 O\n0.799079 0.447440 0.660602 O\n0.154637 0.750000 0.593104 O\n0.415948 0.250000 0.530325 O\n0.584054 0.750000 0.469674 O\n0.019763 0.250000 0.128360 O\n0.200922 0.552561 0.339398 O\n0.200922 0.947440 0.339398 O\n0.459117 0.250000 0.169484 O\n0.980238 0.750000 0.871639 O\n0.715506 0.750000 0.099087 O\n0.845364 0.250000 0.406895 O\n0.284495 0.250000 0.900912 O\n",
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{
"id": "jvasp-48230",
"created_at": "2022-09-04T14:38:06.735740Z",
"updated_at": "2022-09-04T14:38:06.735753Z",
"structure_string": "Li4 Cr3 Co3 Ni2 O16\n1.0\n5.637329 -0.018828 -0.064784\n-2.789239 -4.899075 0.064317\n0.105433 0.062074 -9.283759\nLi Cr Co Ni O\n4 3 3 2 16\ndirect\n0.330680 0.669300 0.891559 Li\n0.008782 0.991193 0.996490 Li\n0.012295 0.987665 0.495868 Li\n0.658863 0.341127 0.398108 Li\n0.166121 0.347346 0.210755 Cr\n0.652638 0.833870 0.210755 Cr\n0.833644 0.166330 0.707021 Cr\n0.345894 0.165528 0.715080 Co\n0.834444 0.654080 0.715079 Co\n0.170192 0.829796 0.212282 Co\n0.331870 0.668108 0.490650 Ni\n0.665380 0.334602 0.984717 Ni\n0.835592 0.164393 0.103203 O\n0.328840 0.167819 0.103340 O\n0.669919 0.330053 0.602707 O\n0.959018 0.477578 0.841075 O\n0.522401 0.040959 0.841076 O\n0.167338 0.832633 0.604313 O\n0.474941 0.970064 0.337010 O\n0.474007 0.525985 0.341189 O\n0.678292 0.836023 0.607501 O\n0.003593 0.996384 0.809984 O\n-0.004200 0.004191 0.308112 O\n0.333537 0.666445 0.096439 O\n0.519586 0.480389 0.835658 O\n0.163943 0.321669 0.607502 O\n0.029931 0.525054 0.337014 O\n0.832163 0.671143 0.103340 O\n",
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"formula_full": "Li4 Cr3 Co3 Ni2 O16",
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{
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"created_at": "2022-09-04T14:38:06.842125Z",
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"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n5.220835 0.008556 -0.018347\n0.146769 6.056933 -0.054982\n0.241890 1.589573 7.695335\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.572414 0.875924 0.806791 Li\n0.927088 0.623284 0.692297 Li\n0.070914 0.375192 0.306703 Li\n0.428008 0.125824 0.195370 Li\n0.425903 0.411404 0.825072 Mn\n0.072074 0.086725 0.673481 Mn\n0.575657 0.590996 0.177352 Mn\n0.928842 0.911255 0.323346 Fe\n0.077484 0.740683 0.000806 B\n0.575099 0.240497 0.499806 B\n0.425345 0.761908 0.498278 B\n0.922043 0.256719 0.000704 B\n0.071902 0.155642 0.137645 O\n0.339836 0.714020 0.976428 O\n0.925563 0.836424 0.864002 O\n0.035964 0.341136 0.838632 O\n0.160586 0.787099 0.517767 O\n0.572028 0.662043 0.636091 O\n0.544284 0.847906 0.338249 O\n0.463087 0.156435 0.662751 O\n0.422830 0.340302 0.364459 O\n0.837511 0.215616 0.474885 O\n0.965457 0.658903 0.164174 O\n0.660073 0.284056 0.024901 O\n",
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{
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"structure_string": "H16 Rh1 N5 Cl6 O3\n1.0\n-3.426108 -5.934192 0.000000\n-3.425927 5.934087 0.000395\n3.426466 -1.978271 -8.313833\nH Rh N Cl O\n16 1 5 6 3\ndirect\n0.663320 0.326634 0.989950 H\n0.755888 0.222084 0.827518 H\n0.466165 0.071595 0.827526 H\n0.875058 0.750085 0.625085 H\n0.271714 0.524961 0.538624 H\n0.253225 0.266920 0.538643 H\n0.013658 0.285390 0.538613 H\n0.728267 0.714609 0.461386 H\n0.605412 0.361337 0.827536 H\n0.746753 0.475039 0.461375 H\n0.124974 0.249914 0.374914 H\n0.394571 0.928404 0.172473 H\n0.533806 0.777916 0.172480 H\n0.244075 0.638663 0.172463 H\n0.336687 0.673367 0.010049 H\n0.986306 0.733080 0.461356 H\n-0.000008 -0.000000 -0.000000 Rh\n0.621669 0.243358 0.865051 N\n0.166587 0.333186 0.499785 N\n0.500002 -0.000000 0.499999 N\n0.378310 0.756643 0.134949 N\n0.833401 0.666814 0.500214 N\n0.906179 0.283332 0.171169 Cl\n0.377129 0.265031 0.171169 Cl\n0.887858 0.794031 0.171150 Cl\n0.093826 0.205970 0.828848 Cl\n0.112099 0.734970 0.828830 Cl\n0.622848 0.716669 0.828830 Cl\n0.314875 -0.000000 0.499999 O\n0.685129 0.185120 0.499980 O\n0.500008 0.814881 0.500019 O\n",
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{
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"created_at": "2022-09-04T14:38:07.131549Z",
"updated_at": "2022-09-04T14:38:07.131579Z",
"structure_string": "Li4 Mn2 Fe2 P4 O16\n1.0\n0.000000 4.704613 -0.002980\n5.953619 0.000000 0.000000\n0.000000 -0.029162 -10.169849\nLi Mn Fe P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.516372 0.250000 0.226101 Mn\n0.483628 0.750000 0.773899 Mn\n0.983610 0.250000 0.723067 Fe\n0.016390 0.750000 0.276933 Fe\n0.077963 0.250000 0.414955 P\n0.411478 0.250000 0.899202 P\n0.588522 0.750000 0.100798 P\n0.922037 0.750000 0.585045 P\n0.214275 0.457928 0.342665 O\n0.246596 0.750000 0.587841 O\n0.261842 0.750000 0.104934 O\n0.267104 0.044260 0.828894 O\n0.267104 0.455741 0.828894 O\n0.295401 0.250000 0.041779 O\n0.704599 0.750000 0.958222 O\n0.785725 0.957928 0.657335 O\n0.732896 0.955741 0.171106 O\n0.738158 0.250000 0.895066 O\n0.753403 0.250000 0.412159 O\n0.785725 0.542072 0.657335 O\n0.214275 0.042072 0.342665 O\n0.791249 0.750000 0.443899 O\n0.732896 0.544260 0.171106 O\n0.208751 0.250000 0.556101 O\n",
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"formula_full": "Li4 Mn2 Fe2 P4 O16",
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{
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"created_at": "2022-09-04T14:38:50.456675Z",
"updated_at": "2022-09-04T14:38:50.456702Z",
"structure_string": "Sc1 Cr2 Ag1 H4 O10\n1.0\n5.614628 -0.051791 -0.078871\n-2.796785 4.901179 -2.144666\n0.096829 0.024956 7.341067\nSc Cr Ag H O\n1 2 1 4 10\ndirect\n0.000000 0.000000 0.000000 Sc\n0.636381 0.237335 0.317205 Cr\n0.363619 0.762666 0.682795 Cr\n0.000000 0.000000 0.500000 Ag\n0.241899 0.494560 0.957925 H\n0.701202 0.432552 0.800211 H\n0.758102 0.505441 0.042075 H\n0.298799 0.567449 0.199789 H\n0.170485 0.919801 0.744614 O\n0.777407 0.577579 0.937812 O\n0.222594 0.422422 0.062188 O\n0.607999 0.298785 0.547904 O\n0.829515 0.080200 0.255387 O\n0.680227 0.967474 0.828466 O\n0.319774 0.032527 0.171534 O\n0.209876 0.473491 0.712455 O\n0.790124 0.526510 0.287545 O\n0.392001 0.701217 0.452096 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Sc",
"Cr",
"Ag",
"H",
"O"
],
"chemical_system": "Ag-Cr-H-O-Sc",
"density": 3.471480462854629,
"density_atomic": 0.08941677104998472,
"volume": 201.3045180298207,
"volume_molar": 6.7349119066641014,
"formula_full": "Sc1 Cr2 Ag1 H4 O10",
"formula_reduced": "ScCr2Ag(H2O5)2",
"formula_anonymous": "ABC2D4E10",
"energy_above_hull": 3.1374184616666665,
"spacegroup": 2
},
{
"id": "jvasp-112853",
"created_at": "2022-09-04T14:38:43.839901Z",
"updated_at": "2022-09-04T14:38:43.839923Z",
"structure_string": "Li4 Mn2 P4 H2 O16\n1.0\n8.242590 0.000000 0.000000\n-0.000000 4.591828 1.191482\n-0.000000 0.022659 7.548485\nLi Mn P H O\n4 2 4 2 16\ndirect\n0.637517 0.137055 0.401978 Li\n0.137517 0.862946 0.598022 Li\n0.861094 0.648145 0.902311 Li\n0.361094 0.351856 0.097688 Li\n-0.001099 0.247655 0.246392 Mn\n0.498901 0.752345 0.753608 Mn\n0.855399 0.619549 0.504890 P\n0.355399 0.380452 0.495109 P\n0.641581 0.122663 0.010766 P\n0.141581 0.877338 0.989233 P\n0.490941 0.727097 0.260766 H\n0.990941 0.272904 0.739233 H\n0.335609 0.618598 0.601839 O\n0.835609 0.381402 0.398160 O\n0.445545 0.506397 0.306963 O\n0.026447 0.633447 0.099274 O\n0.307477 0.758147 0.956200 O\n0.945545 0.493604 0.693036 O\n0.662347 0.886724 0.899895 O\n0.807477 0.241853 0.043799 O\n0.692600 0.738326 0.545435 O\n0.973246 0.861723 0.402745 O\n0.551393 0.002158 0.193894 O\n0.162347 0.113276 0.100104 O\n0.192600 0.261674 0.454564 O\n0.473246 0.138277 0.597254 O\n0.051393 -0.002158 0.806105 O\n0.526447 0.366553 0.900725 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 3.022028608114849,
"density_atomic": 0.09808155210888382,
"volume": 285.47672215582605,
"volume_molar": 6.139932159020697,
"formula_full": "Li4 Mn2 P4 H2 O16",
"formula_reduced": "Li2MnP2HO8",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.795871874384237,
"spacegroup": 4
}
]
}