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"results": [
{
"id": "jvasp-44725",
"created_at": "2022-09-04T14:38:07.477471Z",
"updated_at": "2022-09-04T14:38:07.477500Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n4.945104 0.037206 -0.052205\n2.391213 4.328783 -0.061798\n2.298611 1.386172 7.994706\nLi Fe P O\n2 2 2 8\ndirect\n0.440663 0.571101 0.494529 Li\n0.073098 0.938616 0.994568 Li\n0.810915 0.684060 0.750714 Fe\n0.186031 0.308916 0.250687 Fe\n0.433484 0.317171 0.873802 P\n0.819134 0.931474 0.373803 P\n0.765401 0.036105 0.849274 O\n0.467102 0.594666 0.904799 O\n0.278831 0.414554 0.716443 O\n0.734161 0.710336 0.524243 O\n0.538085 0.263409 0.349256 O\n0.096701 0.965054 0.404741 O\n0.916401 0.776797 0.216467 O\n0.212281 0.232211 0.024205 O\n",
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{
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"structure_string": "Cu1 H12 N10 O8\n1.0\n5.873165 -0.106909 -2.341268\n-3.577144 6.453497 -0.942728\n0.002587 0.023094 7.469761\nCu H N O\n1 12 10 8\ndirect\n0.000000 0.500000 0.000000 Cu\n0.744169 0.659992 0.078978 H\n0.135191 0.877810 0.966616 H\n0.255831 0.340007 0.921021 H\n0.857014 0.579422 0.273695 H\n0.007865 0.307123 0.256561 H\n0.303725 0.781375 0.907620 H\n0.142986 0.420577 0.726304 H\n0.864809 0.122190 0.033384 H\n0.992135 0.692877 0.743438 H\n0.696276 0.218625 0.092380 H\n0.948307 0.193709 0.739534 H\n0.051694 0.806290 0.260466 H\n0.593979 0.812545 0.392890 N\n0.489872 0.251814 0.336332 N\n0.510128 0.748186 0.663667 N\n0.121444 0.742807 0.895747 N\n0.671414 0.876327 0.599546 N\n0.904489 0.653708 0.175574 N\n0.878556 0.257192 0.104252 N\n0.406021 0.187455 0.607109 N\n0.095512 0.346292 0.824425 N\n0.328587 0.123672 0.400453 N\n0.611214 0.799450 0.856271 O\n0.388786 0.200550 0.143729 O\n0.719964 0.395696 0.449667 O\n0.451478 0.625273 0.281914 O\n0.548522 0.374727 0.718085 O\n0.280036 0.604304 0.550333 O\n0.695442 0.958441 0.331805 O\n0.304558 0.041558 0.668195 O\n",
"nsites": 31,
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"formula_full": "Cu1 H12 N10 O8",
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},
{
"id": "jvasp-10254",
"created_at": "2022-09-04T14:38:14.351878Z",
"updated_at": "2022-09-04T14:38:14.351890Z",
"structure_string": "Ba2 Nd4 Pd2 O10\n1.0\n6.788718 0.000000 -0.000000\n0.000000 6.788718 -0.000000\n-0.000000 -0.000000 5.953078\nBa Nd Pd O\n2 4 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.672711 0.172711 0.500000 Nd\n0.172711 0.327290 0.500000 Nd\n0.827290 0.672711 0.500000 Nd\n0.327290 0.827290 0.500000 Nd\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n0.640704 0.859297 0.749363 O\n0.140703 0.640704 0.749363 O\n0.640704 0.859297 0.250637 O\n0.359297 0.140703 0.250637 O\n0.500000 0.500000 0.500000 O\n0.140703 0.640704 0.250637 O\n0.000000 0.000000 0.500000 O\n0.859297 0.359297 0.749363 O\n0.859297 0.359297 0.250637 O\n0.359297 0.140703 0.749363 O\n",
"nsites": 18,
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"elements": [
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"density": 7.410971973418026,
"density_atomic": 0.06560778789435527,
"volume": 274.35767273520094,
"volume_molar": 9.179002909985524,
"formula_full": "Ba2 Nd4 Pd2 O10",
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{
"id": "jvasp-44753",
"created_at": "2022-09-04T14:38:12.578706Z",
"updated_at": "2022-09-04T14:38:12.578725Z",
"structure_string": "Li5 Mn2 V3 O10\n1.0\n4.948334 0.017368 -0.057490\n-1.036444 4.916303 -0.030476\n-1.810784 -2.492769 7.201900\nLi Mn V O\n5 2 3 10\ndirect\n0.213079 0.928005 0.419593 Li\n0.389379 0.284391 0.766339 Li\n0.500000 0.500000 0.500000 Li\n0.610621 0.715608 0.233661 Li\n0.786922 0.071995 0.580406 Li\n0.108471 0.697505 0.687942 Mn\n0.891530 0.302495 0.312058 Mn\n0.259539 0.080349 0.087301 V\n0.000000 0.500000 -0.000000 V\n0.740461 0.919650 0.912698 V\n0.659568 0.285937 0.055872 O\n0.059744 0.122519 0.846738 O\n0.340432 0.714062 0.944128 O\n0.134728 0.300139 0.536541 O\n0.233343 0.465922 0.233355 O\n0.460350 0.908246 0.671262 O\n0.539651 0.091754 0.328738 O\n0.766658 0.534077 0.766644 O\n0.865273 0.699861 0.463459 O\n0.940256 0.877480 0.153261 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.11474559052561961,
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"formula_full": "Li5 Mn2 V3 O10",
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{
"id": "jvasp-45872",
"created_at": "2022-09-04T14:38:05.569484Z",
"updated_at": "2022-09-04T14:38:05.569510Z",
"structure_string": "Li4 Fe2 Si4 O12\n1.0\n2.893180 4.838509 0.119996\n-2.893180 4.838509 -0.119996\n-0.208719 0.000000 9.204192\nLi Fe Si O\n4 2 4 12\ndirect\n0.606672 0.719794 0.881221 Li\n0.280206 0.393328 0.381221 Li\n0.719794 0.606672 0.618779 Li\n0.393328 0.280206 0.118779 Li\n0.249375 0.249375 0.750000 Fe\n0.750625 0.750625 0.250000 Fe\n0.137171 0.795294 0.633943 Si\n0.204706 0.862829 0.133943 Si\n0.795294 0.137171 0.866056 Si\n0.862829 0.204706 0.366056 Si\n0.759132 0.516975 0.414180 O\n0.483025 0.240868 0.914180 O\n0.000000 0.000000 0.000000 O\n0.122387 0.122387 0.250000 O\n-0.000000 0.000000 0.500000 O\n0.367839 0.853269 0.707605 O\n0.516975 0.759132 0.085820 O\n0.240868 0.483025 0.585820 O\n0.146731 0.632161 0.207605 O\n0.853269 0.367839 0.792395 O\n0.877613 0.877613 0.750000 O\n0.632161 0.146731 0.292395 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Li4 Fe2 Si4 O12",
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},
{
"id": "jvasp-43381",
"created_at": "2022-09-04T14:38:12.497209Z",
"updated_at": "2022-09-04T14:38:12.497233Z",
"structure_string": "Li4 Ti6 Nb2 O16\n1.0\n5.945757 -0.000015 0.000004\n-2.972892 5.149200 -0.000007\n-0.000039 0.000068 9.769822\nLi Ti Nb O\n4 6 2 16\ndirect\n0.333348 0.666686 0.902984 Li\n0.000027 0.000020 0.994044 Li\n-0.000026 0.999994 0.494043 Li\n0.666652 0.333338 0.402984 Li\n0.169574 0.339163 0.216490 Ti\n0.169575 0.830432 0.216492 Ti\n0.830426 0.660857 0.716491 Ti\n0.339154 0.169591 0.716484 Ti\n0.660846 0.830435 0.216484 Ti\n0.830426 0.169589 0.716489 Ti\n0.333328 0.666674 0.486367 Nb\n0.666672 0.333346 0.986367 Nb\n0.325864 0.162942 0.096312 O\n0.837074 0.674160 0.096305 O\n0.666673 0.333349 0.605944 O\n0.515397 0.030809 0.837896 O\n0.515397 0.484610 0.837896 O\n0.674136 0.837078 0.596312 O\n0.484603 0.515412 0.337896 O\n0.030785 0.515402 0.337894 O\n0.162924 0.325857 0.596303 O\n0.000003 0.000013 0.812504 O\n-0.000003 0.000009 0.312504 O\n0.333327 0.666676 0.105944 O\n0.969215 0.484616 0.837895 O\n0.162927 0.837088 0.596305 O\n0.484604 0.969214 0.337896 O\n0.837077 0.162932 0.096302 O\n",
"nsites": 28,
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],
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"volume": 299.1113790014618,
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"formula_full": "Li4 Ti6 Nb2 O16",
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},
{
"id": "jvasp-109851",
"created_at": "2022-09-04T14:38:18.743654Z",
"updated_at": "2022-09-04T14:38:18.743674Z",
"structure_string": "K2 In1 Hg1 Br6\n1.0\n6.860172 -0.000000 3.960722\n2.286724 6.467833 3.960722\n0.000000 -0.000000 7.921445\nK In Hg Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.756029 0.243971 0.243971 Br\n0.243971 0.243971 0.756029 Br\n0.243970 0.756029 0.756029 Br\n0.243970 0.756029 0.243971 Br\n0.756029 0.243971 0.756029 Br\n0.756029 0.756029 0.243971 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.12457642437612,
"density_atomic": 0.0284512784707789,
"volume": 351.47805432612023,
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"formula_full": "K2 In1 Hg1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-51743",
"created_at": "2022-09-04T14:38:14.121156Z",
"updated_at": "2022-09-04T14:38:14.121174Z",
"structure_string": "Li8 H6 Cl2 O6\n1.0\n0.000000 5.352658 -0.068893\n7.300702 0.000000 0.000000\n0.000000 -0.390596 -6.130747\nLi H Cl O\n8 6 2 6\ndirect\n0.069679 0.750000 0.916117 Li\n0.930321 0.250000 0.083883 Li\n0.395820 0.750000 0.666388 Li\n0.604180 0.250000 0.333612 Li\n0.649200 0.516212 0.855478 Li\n0.350799 0.016212 0.144522 Li\n0.350799 0.483788 0.144522 Li\n0.649200 0.983788 0.855478 Li\n0.813685 0.957094 0.240026 H\n0.186315 0.457094 0.759974 H\n0.186315 0.042906 0.759974 H\n0.813685 0.542906 0.240026 H\n0.159185 0.250000 0.393009 H\n0.840815 0.750000 0.606991 H\n0.168741 0.750000 0.321517 Cl\n0.831258 0.250000 0.678483 Cl\n0.753202 0.750000 0.742929 O\n0.246797 0.250000 0.257071 O\n0.286995 0.547385 0.842207 O\n0.713004 0.047385 0.157793 O\n0.713004 0.452615 0.157793 O\n0.286995 0.952615 0.842207 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.09175277086616498,
"volume": 239.77477510832082,
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"formula_full": "Li8 H6 Cl2 O6",
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},
{
"id": "jvasp-22909",
"created_at": "2022-09-04T14:38:20.311624Z",
"updated_at": "2022-09-04T14:38:20.311649Z",
"structure_string": "Ba6 Ca2 Ir4 O18\n1.0\n5.940578 -0.002137 -0.038606\n-2.968083 5.145966 -0.038606\n0.049977 0.086483 14.669669\nBa Ca Ir O\n6 2 4 18\ndirect\n0.334599 0.667985 0.088251 Ba\n0.332016 0.665402 0.411748 Ba\n0.999831 0.000168 0.250000 Ba\n0.000170 0.999831 0.750000 Ba\n0.667985 0.334597 0.588251 Ba\n0.665403 0.332014 0.911748 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n0.336097 0.669332 0.663211 Ir\n0.663904 0.330668 0.336788 Ir\n0.669332 0.336096 0.163211 Ir\n0.330669 0.663904 0.836788 Ir\n0.981192 0.490772 0.251871 O\n0.509228 0.018809 0.248129 O\n0.018810 0.509228 0.748129 O\n0.351151 0.172985 0.410032 O\n0.490730 0.509270 0.750000 O\n0.173134 0.816560 0.911899 O\n0.183441 0.826867 0.588100 O\n0.826867 0.183439 0.088100 O\n0.816561 0.173133 0.411899 O\n0.637811 0.816348 0.913932 O\n0.183653 0.362190 0.586068 O\n0.362190 0.183652 0.086068 O\n0.816349 0.637810 0.413932 O\n0.172985 0.351151 0.910032 O\n0.648850 0.827015 0.589967 O\n0.827016 0.648849 0.089967 O\n0.509271 0.490729 0.250000 O\n0.490773 0.981191 0.751871 O\n",
"nsites": 30,
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],
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"volume": 448.3985933941306,
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"formula_full": "Ba6 Ca2 Ir4 O18",
"formula_reduced": "Ba3CaIr2O9",
"formula_anonymous": "AB2C3D9",
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"spacegroup": 194
},
{
"id": "jvasp-44751",
"created_at": "2022-09-04T14:38:13.609889Z",
"updated_at": "2022-09-04T14:38:13.609910Z",
"structure_string": "Li2 Fe2 Si2 O8\n1.0\n-0.000000 3.975506 3.975506\n3.926963 0.054219 3.921287\n3.926963 3.921287 0.054219\nLi Fe Si O\n2 2 2 8\ndirect\n0.500001 0.500000 -0.000000 Li\n0.500001 -0.000000 0.500000 Li\n0.000001 0.500000 0.500000 Fe\n0.500001 0.500000 0.500000 Fe\n0.111157 0.138843 0.138843 Si\n0.888846 0.861156 0.861156 Si\n0.238198 0.254535 0.254535 O\n0.752734 0.254535 0.254535 O\n0.241145 0.759662 0.258047 O\n0.241145 0.258047 0.759662 O\n0.758857 0.741952 0.240337 O\n0.758857 0.240337 0.741952 O\n0.247268 0.745464 0.745464 O\n0.761804 0.745464 0.745464 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Fe-Li-O-Si",
"density": 4.259737532051212,
"density_atomic": 0.11594900028006047,
"volume": 120.74274005109774,
"volume_molar": 5.193784116684287,
"formula_full": "Li2 Fe2 Si2 O8",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-46898",
"created_at": "2022-09-04T14:38:07.500301Z",
"updated_at": "2022-09-04T14:38:07.500314Z",
"structure_string": "Li2 V1 O1 F5\n1.0\n-3.175791 -4.331928 -0.148119\n3.175791 -4.331928 -0.148119\n-3.175791 0.104215 4.333206\nLi V O F\n2 1 1 5\ndirect\n0.506844 0.244439 0.751285 Li\n0.506845 0.741871 0.248716 Li\n0.008095 -0.008095 -0.000000 V\n0.266247 0.733754 -0.000000 O\n0.280616 0.019723 0.699661 F\n0.679937 0.019723 0.300340 F\n0.956769 0.337805 0.294573 F\n0.956769 0.748658 0.705427 F\n0.678006 0.321995 -0.000000 F\n",
"nsites": 9,
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"elements": [
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],
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"density_atomic": 0.0755487561605389,
"volume": 119.12836765803613,
"volume_molar": 7.971197761619168,
"formula_full": "Li2 V1 O1 F5",
"formula_reduced": "Li2VOF5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 44
},
{
"id": "jvasp-46983",
"created_at": "2022-09-04T14:38:07.519070Z",
"updated_at": "2022-09-04T14:38:07.519095Z",
"structure_string": "Li3 Co2 O2 F3\n1.0\n-0.000000 -2.059491 -2.059491\n-0.000000 2.059491 -2.059491\n10.410644 -2.059491 0.000000\nLi Co O F\n3 2 2 3\ndirect\n0.004060 0.995940 0.991881 Li\n0.195940 0.804059 0.608118 Li\n0.600000 0.400000 0.800000 Li\n0.395386 0.604613 0.209227 Co\n0.804613 0.195386 0.390773 Co\n0.905154 0.094845 0.189689 O\n0.294845 0.705154 0.410311 O\n0.505375 0.494624 0.989248 F\n0.694624 0.305375 0.610751 F\n0.100000 0.900000 0.800000 F\n",
"nsites": 10,
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],
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"volume": 88.31355924456106,
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"formula_full": "Li3 Co2 O2 F3",
"formula_reduced": "Li3Co2O2F3",
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}
]
}