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{
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"results": [
{
"id": "jvasp-102797",
"created_at": "2022-09-04T14:36:59.678262Z",
"updated_at": "2022-09-04T14:36:59.678285Z",
"structure_string": "Be4 Al1 Cr1\n1.0\n3.765204 -0.000000 2.173842\n1.255068 3.549868 2.173842\n-0.000000 -0.000000 4.347683\nBe Al Cr\n4 1 1\ndirect\n0.626694 0.626695 0.119915 Be\n0.626694 0.119916 0.626694 Be\n0.119916 0.626695 0.626694 Be\n0.626694 0.626695 0.626694 Be\n0.250000 0.250000 0.250000 Al\n0.000000 0.000000 0.000000 Cr\n",
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"elements": [
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{
"id": "jvasp-47838",
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"updated_at": "2022-09-04T14:37:06.582359Z",
"structure_string": "Li3 Ti2 Fe3 O10\n1.0\n5.037435 -0.104536 0.060525\n0.945622 4.888716 0.106524\n2.224292 1.838605 7.113790\nLi Ti Fe O\n3 2 3 10\ndirect\n0.509924 0.776128 0.407096 Li\n-0.000000 0.500001 0.500000 Li\n0.490074 0.223872 0.592905 Li\n0.004253 0.874024 0.694236 Ti\n0.995745 0.125976 0.305765 Ti\n0.499999 -0.000001 0.000000 Fe\n0.986444 0.302717 0.903159 Fe\n0.013554 0.697283 0.096841 Fe\n0.220109 0.349024 0.050541 O\n0.762929 0.218730 0.766829 O\n0.788337 0.466657 0.331915 O\n0.211661 0.533343 0.668086 O\n0.214065 0.959382 0.864113 O\n0.779889 0.650977 0.949459 O\n0.772623 0.885162 0.532866 O\n0.227374 0.114839 0.467135 O\n0.237069 0.781270 0.233171 O\n0.785933 0.040619 0.135887 O\n",
"nsites": 18,
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],
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"volume": 174.32729937554595,
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"formula_full": "Li3 Ti2 Fe3 O10",
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"formula_anonymous": "A2B3C3D10",
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{
"id": "jvasp-52781",
"created_at": "2022-09-04T14:37:37.643466Z",
"updated_at": "2022-09-04T14:37:37.643477Z",
"structure_string": "Zr2 Ti4 H8\n1.0\n4.077397 4.077397 0.000000\n-0.000000 4.077397 4.077397\n4.077397 0.000000 4.077397\nZr Ti H\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Zr\n0.000000 0.000000 0.000000 Zr\n0.125000 0.625000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.625000 Ti\n0.431726 0.856092 0.856092 H\n0.856092 0.856092 0.431726 H\n0.856092 0.431726 0.856092 H\n0.856092 0.856092 0.856092 H\n0.818275 0.393909 0.393909 H\n0.393909 0.393909 0.818275 H\n0.393909 0.818275 0.393909 H\n0.393909 0.393909 0.393909 H\n",
"nsites": 14,
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"elements": [
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"H"
],
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"density": 4.678538237654003,
"density_atomic": 0.10326402357671924,
"volume": 135.57480635643452,
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"formula_full": "Zr2 Ti4 H8",
"formula_reduced": "Zr(TiH2)2",
"formula_anonymous": "AB2C4",
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{
"id": "jvasp-42344",
"created_at": "2022-09-04T14:36:13.994385Z",
"updated_at": "2022-09-04T14:36:13.994413Z",
"structure_string": "Mn8 O13 F3\n1.0\n4.390630 0.011690 -0.017129\n-0.073122 5.413798 -0.001085\n-0.047671 -0.007978 9.776934\nMn O F\n8 13 3\ndirect\n0.997085 0.158080 0.372752 Mn\n0.010081 0.857130 0.625055 Mn\n0.003832 0.155498 0.874498 Mn\n0.982400 0.863510 0.119966 Mn\n0.504333 0.338753 0.121337 Mn\n0.502697 0.354298 0.627744 Mn\n0.474333 0.632021 0.881543 Mn\n0.538944 0.633432 0.379805 Mn\n0.228855 0.116261 0.207749 O\n0.213956 0.878675 0.956640 O\n0.234526 0.118250 0.711999 O\n0.278430 0.388501 0.459024 O\n0.272890 0.611632 0.709496 O\n0.250567 0.382293 0.962014 O\n0.730175 0.388837 0.794867 O\n0.737136 0.382818 0.286802 O\n0.747611 0.613634 0.540361 O\n0.776427 0.881725 0.290698 O\n0.762054 0.113321 0.035710 O\n0.776779 0.117278 0.539433 O\n0.713480 0.618192 0.042438 O\n0.259372 0.620273 0.212907 F\n0.732434 0.887956 0.798082 F\n0.271610 0.887635 0.449078 F\n",
"nsites": 24,
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],
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"volume": 232.40145311576953,
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"formula_full": "Mn8 O13 F3",
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},
{
"id": "jvasp-43070",
"created_at": "2022-09-04T14:38:06.733052Z",
"updated_at": "2022-09-04T14:38:06.733076Z",
"structure_string": "Li4 Mn2 F8\n1.0\n2.933193 0.000000 0.000000\n-1.466596 4.748175 0.000000\n0.000000 -0.000000 9.733823\nLi Mn F\n4 2 8\ndirect\n0.374542 0.749087 0.438113 Li\n0.374542 0.749087 0.061887 Li\n0.625457 0.250914 0.561887 Li\n0.625457 0.250914 0.938113 Li\n0.119499 0.238999 0.250000 Mn\n0.880499 0.761002 0.750000 Mn\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.458215 0.916436 0.250000 F\n0.276855 0.553713 0.617227 F\n0.276855 0.553713 0.882772 F\n0.541783 0.083565 0.750000 F\n0.723143 0.446288 0.117227 F\n0.723143 0.446288 0.382772 F\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.547625883098554,
"density_atomic": 0.10327072690967751,
"volume": 135.56600615627175,
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"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
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"spacegroup": 63
},
{
"id": "jvasp-51025",
"created_at": "2022-09-04T14:38:03.352956Z",
"updated_at": "2022-09-04T14:38:03.352992Z",
"structure_string": "Na4 H4 O4\n1.0\n3.147959 -0.000013 -0.002792\n0.000438 5.967959 -0.001891\n0.005769 0.002104 6.185094\nNa H O\n4 4 4\ndirect\n0.341385 0.749994 0.501234 Na\n0.658628 0.250002 0.001233 Na\n0.658622 0.250002 0.501232 Na\n0.341366 0.750003 0.001233 Na\n0.051055 0.481420 0.251227 H\n0.948946 0.518580 0.751227 H\n0.051045 0.018575 0.751217 H\n0.948955 0.981425 0.251240 H\n0.791175 0.571600 0.251227 O\n0.208827 0.428400 0.751236 O\n0.791183 0.928404 0.751227 O\n0.208820 0.071597 0.251232 O\n",
"nsites": 12,
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"elements": [
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"H",
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],
"chemical_system": "H-Na-O",
"density": 2.2863150998839754,
"density_atomic": 0.10327129839498886,
"volume": 116.19879082088009,
"volume_molar": 5.831378953876133,
"formula_full": "Na4 H4 O4",
"formula_reduced": "NaHO",
"formula_anonymous": "ABC",
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"spacegroup": 57
},
{
"id": "jvasp-39825",
"created_at": "2022-09-04T14:37:27.334876Z",
"updated_at": "2022-09-04T14:37:27.334888Z",
"structure_string": "Be1 Co2 Si1\n1.0\n0.000000 2.685432 2.685432\n2.685432 0.000000 2.685432\n2.685432 2.685432 -0.000000\nBe Co Si\n1 2 1\ndirect\n0.250001 0.250001 0.250001 Be\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.750000 0.750000 0.750000 Si\n",
"nsites": 4,
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"elements": [
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"Si"
],
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"density": 6.643663730016145,
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"volume": 38.732227567873885,
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"spacegroup": 225
},
{
"id": "jvasp-42621",
"created_at": "2022-09-04T14:37:29.533382Z",
"updated_at": "2022-09-04T14:37:29.533409Z",
"structure_string": "Li4 V3 Cr3 O12\n1.0\n5.073274 -0.004601 0.020441\n1.726125 5.636195 -0.019073\n1.645307 1.125655 7.449423\nLi V Cr O\n4 3 3 12\ndirect\n0.498896 0.834105 0.166936 Li\n0.501105 0.165895 0.833064 Li\n0.006421 0.666511 0.335744 Li\n0.993580 0.333489 0.664256 Li\n0.005966 0.829655 0.673115 V\n0.000000 0.500000 0.000000 V\n0.994035 0.170345 0.326885 V\n0.492511 0.668211 0.831923 Cr\n0.507490 0.331789 0.168077 Cr\n0.500000 -0.000000 0.500000 Cr\n0.250719 0.309488 0.403548 O\n0.264012 0.637612 0.077130 O\n0.768412 0.137379 0.577178 O\n0.762951 0.488552 0.237917 O\n0.237049 0.511448 0.762083 O\n0.747430 0.811959 0.907491 O\n0.735989 0.362389 0.922870 O\n0.749282 0.690512 0.596452 O\n0.261106 0.984346 0.736264 O\n0.738894 0.015654 0.263736 O\n0.231588 0.862621 0.422822 O\n0.252571 0.188041 0.092509 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.10327333984166166,
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"formula_full": "Li4 V3 Cr3 O12",
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"formula_anonymous": "A3B3C4D12",
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{
"id": "jvasp-54689",
"created_at": "2022-09-04T14:37:47.614390Z",
"updated_at": "2022-09-04T14:37:47.614409Z",
"structure_string": "H4 N4 O4\n1.0\n5.616989 0.000000 -2.659009\n-0.367209 3.002546 3.618493\n-0.367209 -3.002546 3.618493\nH N O\n4 4 4\ndirect\n-0.038892 0.273398 0.144279 H\n0.461108 0.144279 0.273397 H\n0.038891 0.726601 0.855719 H\n0.538891 0.855719 0.726601 H\n0.250000 0.605390 0.394609 N\n0.750000 0.394609 0.605389 N\n0.250000 0.805291 0.194708 N\n0.750000 0.194708 0.805291 N\n0.091133 0.301606 0.372395 O\n0.591133 0.372395 0.301606 O\n0.908867 0.698393 0.627603 O\n0.408867 0.627604 0.698393 O\n",
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"formula_full": "H4 N4 O4",
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"spacegroup": 15
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{
"id": "jvasp-42619",
"created_at": "2022-09-04T14:37:30.300157Z",
"updated_at": "2022-09-04T14:37:30.300181Z",
"structure_string": "Co6 O7 F5\n1.0\n-4.708285 4.708285 2.918127\n-0.248519 4.465137 -2.928515\n-4.465137 0.248519 -2.928515\nCo O F\n6 7 5\ndirect\n0.833243 0.667053 0.667053 Co\n0.325809 0.651950 0.651950 Co\n0.653228 0.335924 0.335924 Co\n0.181506 0.341448 0.341448 Co\n0.496791 0.996640 0.996640 Co\n0.001373 0.005114 0.005114 Co\n0.004693 0.701723 0.305151 O\n0.004693 0.305151 0.701723 O\n0.664331 0.637101 0.032145 O\n0.371335 0.432462 0.432462 O\n0.664331 0.032145 0.637101 O\n0.334138 0.359900 0.966316 O\n0.334138 0.966316 0.359900 O\n0.019470 0.766685 0.766685 F\n0.644437 0.571563 0.571563 F\n0.297007 0.886581 0.886581 F\n0.965496 0.244569 0.244569 F\n0.704003 0.097665 0.097665 F\n",
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{
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"created_at": "2022-09-04T14:37:14.677284Z",
"updated_at": "2022-09-04T14:37:14.677315Z",
"structure_string": "H4 N4 O4\n1.0\n5.555036 0.000000 -2.781049\n-0.289802 3.001506 3.629249\n-0.289802 -3.001506 3.629249\nH N O\n4 4 4\ndirect\n-0.028772 0.270262 0.141304 H\n0.471228 0.141304 0.270262 H\n0.049019 0.723617 0.852553 H\n0.549020 0.852553 0.723617 H\n0.260117 0.602310 0.391572 N\n0.760117 0.391572 0.602310 N\n0.260121 0.802279 0.191596 N\n0.760122 0.191596 0.802279 N\n0.101280 0.298499 0.369434 O\n0.601280 0.369434 0.298499 O\n0.918958 0.695399 0.624440 O\n0.418958 0.624440 0.695399 O\n",
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{
"id": "jvasp-42530",
"created_at": "2022-09-04T14:37:28.846942Z",
"updated_at": "2022-09-04T14:37:28.846975Z",
"structure_string": "Mn6 O10 F2\n1.0\n5.323863 -0.027137 0.068256\n1.607521 5.090955 0.068202\n2.150555 1.569635 6.461837\nMn O F\n6 10 2\ndirect\n0.648567 0.666379 0.844279 Mn\n0.361029 0.316504 0.669805 Mn\n0.648568 0.656804 0.333470 Mn\n0.331947 0.332310 0.162288 Mn\n0.007401 0.025956 0.500000 Mn\n0.997487 0.006645 0.989326 Mn\n0.693650 0.304594 0.000793 O\n0.297874 0.698885 0.000002 O\n0.647322 0.021754 0.666928 O\n0.967546 0.368017 0.326839 O\n0.430543 0.432263 0.370043 O\n0.235797 0.231116 0.959633 O\n0.107796 0.106201 0.700694 O\n0.568883 0.563095 0.632545 O\n0.361573 0.973743 0.332004 O\n0.761408 0.768291 0.039013 O\n0.036298 0.634140 0.668268 F\n0.896308 0.893300 0.304078 F\n",
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"volume": 174.2716099231728,
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"formula_full": "Mn6 O10 F2",
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}
]
}