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{
"id": "jvasp-52793",
"created_at": "2022-09-04T14:35:43.966275Z",
"updated_at": "2022-09-04T14:35:43.966304Z",
"structure_string": "Mn2 P2 O8\n1.0\n-4.994958 0.049774 0.033184\n1.449670 4.863421 -0.010497\n-0.125788 -1.178794 -6.051149\nMn P O\n2 2 8\ndirect\n0.133186 0.732004 0.702128 Mn\n0.866814 0.267996 0.297873 Mn\n0.708493 0.145580 0.786169 P\n0.291508 0.854420 0.213832 P\n0.395678 0.077270 0.711958 O\n0.802443 0.882359 0.755809 O\n0.877009 0.347838 0.631225 O\n0.749918 0.316068 0.023314 O\n0.197557 0.117641 0.244193 O\n0.250083 0.683932 0.976687 O\n0.122992 0.652162 0.368777 O\n0.604322 0.922730 0.288043 O\n",
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{
"id": "jvasp-52791",
"created_at": "2022-09-04T14:36:20.832061Z",
"updated_at": "2022-09-04T14:36:20.832087Z",
"structure_string": "Li6 Mn4 O8\n1.0\n5.083252 -0.070498 -2.797753\n-1.471734 4.866049 -2.797753\n0.208251 0.276526 6.390150\nLi Mn O\n6 4 8\ndirect\n0.875029 0.124971 0.750000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.124972 0.875029 0.250001 Li\n0.500000 0.000000 0.500000 Li\n0.500000 -0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500001 0.500001 Mn\n0.500000 0.500000 0.500001 Mn\n0.734695 0.240470 0.981014 O\n0.265306 0.759530 0.018987 O\n0.246344 0.240501 0.981052 O\n0.759500 0.753656 0.518950 O\n0.759530 0.265305 0.518987 O\n0.240500 0.246345 0.481051 O\n0.240470 0.734695 0.481014 O\n0.753656 0.759500 0.018950 O\n",
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],
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"density_atomic": 0.10886190904752953,
"volume": 165.3470911679597,
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"formula_full": "Li6 Mn4 O8",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 141
},
{
"id": "jvasp-52789",
"created_at": "2022-09-04T14:36:15.419809Z",
"updated_at": "2022-09-04T14:36:15.419832Z",
"structure_string": "Li8 Ni4 O12\n1.0\n4.744639 0.000397 1.171953\n2.372097 4.235563 0.585449\n-0.648801 0.001136 9.478982\nLi Ni O\n8 4 12\ndirect\n0.672888 0.164033 0.500221 Li\n0.836961 0.835946 0.000230 Li\n0.999982 0.499993 0.500006 Li\n0.915952 0.168106 0.749999 Li\n0.084048 0.831896 0.250000 Li\n0.163079 0.164035 0.999776 Li\n0.500025 0.499994 0.999993 Li\n0.327094 0.835944 0.499771 Li\n0.417148 0.165695 0.250001 Ni\n0.750330 0.499331 0.250001 Ni\n0.249667 0.500677 0.750001 Ni\n0.582849 0.834314 0.750001 Ni\n0.878596 0.523732 0.862065 O\n0.046111 0.187787 0.363489 O\n0.121403 0.476278 0.137934 O\n0.309493 0.167945 0.638064 O\n0.402310 0.476278 0.362065 O\n0.522571 0.167946 0.861935 O\n0.233908 0.812219 0.863489 O\n0.766093 0.187787 0.136511 O\n0.477431 0.832062 0.138063 O\n0.597685 0.523731 0.637934 O\n0.690499 0.832063 0.361936 O\n0.953884 0.812219 0.636509 O\n",
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"density": 4.134514968315078,
"density_atomic": 0.12390090926434033,
"volume": 193.703178955664,
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"formula_full": "Li8 Ni4 O12",
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"formula_anonymous": "AB2C3",
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"spacegroup": 15
},
{
"id": "jvasp-52786",
"created_at": "2022-09-04T14:36:08.041121Z",
"updated_at": "2022-09-04T14:36:08.041143Z",
"structure_string": "Fe4 O4 F4\n1.0\n4.632237 -0.000000 0.000000\n0.000000 4.632237 0.000000\n0.000000 0.000000 5.960878\nFe O F\n4 4 4\ndirect\n0.030721 0.030721 0.000000 Fe\n0.469279 0.530721 0.250000 Fe\n0.969280 0.969280 0.500000 Fe\n0.530721 0.469279 0.750000 Fe\n0.185119 0.814882 0.250000 O\n0.685119 0.685119 0.500000 O\n0.814882 0.185119 0.750000 O\n0.314881 0.314881 0.000000 O\n0.778935 0.221065 0.250000 F\n0.278935 0.278935 0.500000 F\n0.221065 0.778935 0.750000 F\n0.721066 0.721066 0.000000 F\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.7174558050044775,
"density_atomic": 0.09381871286189136,
"volume": 127.90625275007726,
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"formula_full": "Fe4 O4 F4",
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"formula_anonymous": "ABC",
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"spacegroup": 92
},
{
"id": "jvasp-52785",
"created_at": "2022-09-04T14:35:59.591207Z",
"updated_at": "2022-09-04T14:35:59.591235Z",
"structure_string": "Mn2 Sn2 O6\n1.0\n4.773086 0.004984 3.081063\n1.680897 4.467321 3.081063\n0.007193 0.004984 5.681130\nMn Sn O\n2 2 6\ndirect\n0.365750 0.365749 0.365749 Mn\n0.865751 0.865748 0.865749 Mn\n0.146967 0.146966 0.146966 Sn\n0.646968 0.646965 0.646966 Sn\n0.036590 0.763590 0.437104 O\n0.437104 0.036588 0.763591 O\n0.763592 0.437103 0.036589 O\n0.263591 0.536588 0.937104 O\n0.536591 0.937103 0.263590 O\n0.937105 0.263589 0.536589 O\n",
"nsites": 10,
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"elements": [
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"density": 6.086313185277771,
"density_atomic": 0.08268273329839869,
"volume": 120.94423588913538,
"volume_molar": 7.283432126350171,
"formula_full": "Mn2 Sn2 O6",
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"formula_anonymous": "ABC3",
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"spacegroup": 161
},
{
"id": "jvasp-52783",
"created_at": "2022-09-04T14:35:44.945631Z",
"updated_at": "2022-09-04T14:35:44.945653Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 7.841846 0.118089\n4.942641 0.000000 0.000000\n0.000000 -1.480853 -8.247660\nLi Mn P O\n4 4 4 16\ndirect\n0.135280 -0.035796 0.541284 Li\n0.648005 0.037027 0.954710 Li\n0.351996 0.537027 0.045290 Li\n0.864721 0.464204 0.458716 Li\n0.486410 0.593731 0.727019 Mn\n0.025392 0.014954 0.178244 Mn\n0.974609 0.514954 0.821756 Mn\n0.513591 0.093731 0.272981 Mn\n0.742249 0.509033 0.099233 P\n0.257752 0.009033 0.900766 P\n0.768752 0.958416 0.620719 P\n0.231249 0.458416 0.379281 P\n0.422946 0.954810 0.034433 O\n0.068365 0.286378 0.395379 O\n0.894386 0.360238 0.038938 O\n0.293355 0.879881 0.742639 O\n0.706645 0.379881 0.257361 O\n0.783813 0.812795 0.126377 O\n0.374905 0.406950 0.528422 O\n0.625096 0.906950 0.471578 O\n0.817487 0.260642 0.645683 O\n0.577055 0.454810 0.965567 O\n0.216188 0.312795 0.873623 O\n0.931635 0.786378 0.604621 O\n0.297251 0.348555 0.226781 O\n0.105615 0.860238 0.961061 O\n0.702750 0.848555 0.773218 O\n0.182514 0.760642 0.354316 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.2678524753901046,
"density_atomic": 0.08782653217826916,
"volume": 318.81026502521996,
"volume_molar": 6.85685818469564,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 4
},
{
"id": "jvasp-52782",
"created_at": "2022-09-04T14:37:36.956563Z",
"updated_at": "2022-09-04T14:37:36.956583Z",
"structure_string": "Sr1 Fe1 Mo1 O5\n1.0\n4.621724 0.145252 -0.174955\n-0.125061 4.600731 0.007000\n-2.210961 -2.245343 5.266206\nSr Fe Mo O\n1 1 1 5\ndirect\n0.304973 0.244559 0.497969 Sr\n0.927758 0.932065 0.870196 Fe\n0.550591 0.563002 0.117125 Mo\n0.869344 0.859200 0.144670 O\n0.671541 0.243906 0.906100 O\n0.682505 0.765063 0.488240 O\n0.213836 0.638539 0.857359 O\n0.276548 0.250766 0.112538 O\n",
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],
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"volume": 110.31424388717349,
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"formula_full": "Sr1 Fe1 Mo1 O5",
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"formula_anonymous": "ABCD5",
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"spacegroup": 1
},
{
"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",
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"elements": [
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],
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"formula_full": "Zr2 Ti4 H8",
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{
"id": "jvasp-52780",
"created_at": "2022-09-04T14:37:39.122671Z",
"updated_at": "2022-09-04T14:37:39.122695Z",
"structure_string": "K3 Re1 H6\n1.0\n4.267654 4.267654 0.000000\n0.000000 4.267654 4.267654\n4.267654 -0.000000 4.267654\nK Re H\n3 1 6\ndirect\n0.749999 0.749999 0.749999 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Re\n0.209391 0.790608 0.790608 H\n0.209391 0.209391 0.790608 H\n0.209391 0.790608 0.209391 H\n0.790608 0.209391 0.209391 H\n0.790608 0.790608 0.209391 H\n0.790608 0.209391 0.790608 H\n",
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"spacegroup": 225
},
{
"id": "jvasp-5278",
"created_at": "2022-09-04T14:36:09.328722Z",
"updated_at": "2022-09-04T14:36:09.328745Z",
"structure_string": "K2 H2 C2 O6\n1.0\n3.671858 0.103657 0.032307\n-0.233168 5.626930 0.042790\n-1.592225 -2.516817 7.195606\nK H C O\n2 2 2 6\ndirect\n0.295316 0.174598 0.330166 K\n0.704686 0.825402 0.669835 K\n0.458094 0.293676 0.972193 H\n0.541907 0.706325 0.027808 H\n0.137763 0.376796 0.764012 C\n0.862239 0.623205 0.235989 C\n0.105527 0.705747 0.384851 O\n0.894474 0.294254 0.615150 O\n0.271851 0.206965 0.847971 O\n0.728151 0.793035 0.152030 O\n0.265549 0.606060 0.840292 O\n0.734453 0.393941 0.159709 O\n",
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},
{
"id": "jvasp-52777",
"created_at": "2022-09-04T14:37:34.118222Z",
"updated_at": "2022-09-04T14:37:34.118237Z",
"structure_string": "Ti4 H4\n1.0\n4.159603 0.000000 0.000000\n0.000000 4.159603 0.000000\n0.000000 -0.000000 4.616440\nTi H\n4 4\ndirect\n0.749999 0.250000 0.750000 Ti\n0.250000 0.749999 0.750000 Ti\n0.250000 0.250000 0.250000 Ti\n0.749999 0.749999 0.250000 Ti\n0.500000 0.500000 0.500000 H\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.500000 H\n",
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},
{
"id": "jvasp-52776",
"created_at": "2022-09-04T14:37:33.970637Z",
"updated_at": "2022-09-04T14:37:33.970661Z",
"structure_string": "H4 S2 O8\n1.0\n3.793347 2.310045 -1.513822\n-3.793347 2.310045 1.513822\n-0.146926 0.000000 8.559465\nH S O\n4 2 8\ndirect\n0.520789 0.783832 0.866526 H\n0.783831 0.520789 0.633475 H\n0.479209 0.216166 0.133475 H\n0.216166 0.479209 0.366525 H\n0.932077 0.932078 0.750000 S\n0.067920 0.067921 0.250000 S\n0.721322 0.736403 0.891070 O\n0.736402 0.721322 0.608930 O\n0.278676 0.263595 0.108930 O\n0.263595 0.278676 0.391070 O\n0.255178 0.931983 0.824347 O\n0.931982 0.255178 0.675653 O\n0.744820 0.068016 0.175653 O\n0.068015 0.744820 0.324347 O\n",
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"spacegroup": 15
}
]
}