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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",
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"formula_full": "Li4 Ti6 Nb2 O16",
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{
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"structure_string": "Li4 Fe4 Si4 O16\n1.0\n0.000000 6.281401 -0.003417\n5.015877 0.000000 0.000000\n0.000000 -0.005817 -10.673193\nLi Fe Si O\n4 4 4 16\ndirect\n0.288916 0.404462 0.334683 Li\n0.288916 0.595538 0.834683 Li\n0.788917 0.904461 0.169783 Li\n0.788917 0.095539 0.669783 Li\n0.039114 0.407790 0.083455 Fe\n0.039114 0.592210 0.583455 Fe\n0.539109 0.907794 0.421005 Fe\n0.539109 0.092207 0.921005 Fe\n0.292275 0.096948 0.667885 Si\n0.292275 0.903053 0.167885 Si\n0.792273 0.596947 0.836578 Si\n0.792274 0.403053 0.336578 Si\n0.074327 0.036990 0.107774 O\n0.507847 0.014098 0.588265 O\n0.507847 0.985902 0.088265 O\n0.074326 0.963011 0.607774 O\n0.316265 0.987190 0.813183 O\n0.766887 0.924155 0.837405 O\n0.266883 0.575850 0.167060 O\n0.816268 0.487194 0.691278 O\n0.574323 0.536986 0.396692 O\n0.007844 0.514101 0.916199 O\n0.007844 0.485900 0.416199 O\n0.574322 0.463015 0.896691 O\n0.316265 0.012811 0.313183 O\n0.266882 0.424150 0.667060 O\n0.816268 0.512806 0.191279 O\n0.766888 0.075846 0.337405 O\n",
"nsites": 28,
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],
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"density_atomic": 0.08326455060476053,
"volume": 336.2775610584889,
"volume_molar": 7.232538596870409,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 33
},
{
"id": "jvasp-12323",
"created_at": "2022-09-04T14:38:07.014676Z",
"updated_at": "2022-09-04T14:38:07.014694Z",
"structure_string": "Ba2 Nb1 In1 O6\n1.0\n5.140246 -0.000000 2.967722\n1.713416 4.846269 2.967722\n-0.000000 -0.000000 5.935444\nBa Nb In O\n2 1 1 6\ndirect\n0.750001 0.750000 0.749998 Ba\n0.250000 0.250000 0.249999 Ba\n0.000000 0.000000 0.000000 Nb\n0.500001 0.500000 0.499999 In\n0.240710 0.759291 0.759289 O\n0.240710 0.759291 0.240708 O\n0.759292 0.240709 0.759289 O\n0.240710 0.240709 0.759290 O\n0.759292 0.240709 0.240708 O\n0.759292 0.759291 0.240708 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.0676324885513451,
"volume": 147.85793357889264,
"volume_molar": 8.904212884948222,
"formula_full": "Ba2 Nb1 In1 O6",
"formula_reduced": "Ba2NbInO6",
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"spacegroup": 225
},
{
"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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],
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"volume": 174.29863673527862,
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"formula_full": "Li5 Mn2 V3 O10",
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"formula_anonymous": "A2B3C5D10",
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{
"id": "jvasp-46246",
"created_at": "2022-09-04T14:38:10.623811Z",
"updated_at": "2022-09-04T14:38:10.623837Z",
"structure_string": "Li4 Al2 Ni2 O8\n1.0\n0.000000 4.968124 0.002130\n5.370519 0.000000 0.000000\n0.000000 -4.967530 -6.315970\nLi Al Ni O\n4 2 2 8\ndirect\n0.254912 0.331163 0.752657 Li\n0.505812 0.834691 0.003925 Li\n0.254912 0.668837 0.252657 Li\n0.505812 0.165309 0.503925 Li\n0.750675 0.669298 0.754007 Al\n0.750675 0.330702 0.254007 Al\n0.997992 0.166729 0.999284 Ni\n0.997992 0.833271 0.499284 Ni\n0.380314 0.680145 0.743593 O\n0.641504 0.183888 0.020718 O\n0.089938 0.167145 0.485868 O\n0.867450 0.647138 0.262848 O\n0.380314 0.319856 0.243593 O\n0.641504 0.816112 0.520718 O\n0.089938 0.832855 0.985868 O\n0.867450 0.352863 0.762848 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.2243295193880024,
"density_atomic": 0.09497683840655183,
"volume": 168.46212474994604,
"volume_molar": 6.340641424830343,
"formula_full": "Li4 Al2 Ni2 O8",
"formula_reduced": "Li2AlNiO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 7
},
{
"id": "jvasp-27539",
"created_at": "2022-09-04T14:38:06.078073Z",
"updated_at": "2022-09-04T14:38:06.078093Z",
"structure_string": "Li4 Sn2 Te2 O12\n1.0\n4.924758 0.000000 0.000000\n0.000000 5.256432 0.000000\n0.000000 0.000000 8.656663\nLi Sn Te O\n4 2 2 12\ndirect\n0.000000 0.000000 0.307455 Li\n0.500000 0.500000 0.807455 Li\n0.500000 0.000000 0.187697 Li\n0.000000 0.500000 0.687697 Li\n0.500000 0.000000 0.595693 Sn\n0.000000 0.500000 0.095693 Sn\n0.000000 0.000000 0.904508 Te\n0.500000 0.500000 0.404508 Te\n0.211426 0.687949 0.911921 O\n0.288575 0.187949 0.411922 O\n0.265862 0.665391 0.251991 O\n0.788575 0.312051 0.911921 O\n0.234138 0.165391 0.751990 O\n0.709815 0.338533 0.573361 O\n0.734138 0.334609 0.251991 O\n0.290185 0.661467 0.573361 O\n0.711426 0.812051 0.411922 O\n0.790185 0.838533 0.073361 O\n0.765863 0.834608 0.751990 O\n0.209815 0.161467 0.073361 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.08924903721984095,
"volume": 224.09205323678046,
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"formula_full": "Li4 Sn2 Te2 O12",
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"spacegroup": 34
},
{
"id": "jvasp-45918",
"created_at": "2022-09-04T14:38:07.063985Z",
"updated_at": "2022-09-04T14:38:07.064008Z",
"structure_string": "Li1 Fe1 C2 O6\n1.0\n2.275640 1.012981 -3.809131\n-0.000000 4.002845 3.783509\n2.275639 -1.012981 3.809131\nLi Fe C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500001 0.500000 Fe\n0.242569 0.727704 0.757432 C\n0.757432 0.272297 0.242568 C\n0.048968 0.269229 0.260599 O\n0.519140 0.730772 0.048968 O\n0.260600 0.730772 0.480860 O\n0.739401 0.269229 0.519140 O\n0.480860 0.269229 0.951032 O\n0.951032 0.730772 0.739401 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.4956090740337866,
"density_atomic": 0.11515652241933437,
"volume": 86.83832917067176,
"volume_molar": 5.229526416289993,
"formula_full": "Li1 Fe1 C2 O6",
"formula_reduced": "LiFe(CO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 148
},
{
"id": "jvasp-30063",
"created_at": "2022-09-04T14:38:10.665042Z",
"updated_at": "2022-09-04T14:38:10.665067Z",
"structure_string": "Zn2 H8 Cl4 O12\n1.0\n6.398494 0.000000 -0.583194\n0.000000 6.825768 0.000000\n-0.056381 0.000000 6.378833\nZn H Cl O\n2 8 4 12\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.393849 0.918814 0.189361 H\n0.893848 0.581187 0.689361 H\n0.606151 0.081187 0.810639 H\n0.106151 0.418814 0.310639 H\n0.108203 0.647338 0.370642 H\n0.608202 0.852663 0.870642 H\n0.891797 0.352663 0.629359 H\n0.391797 0.147338 0.129358 H\n0.236915 0.105288 0.584354 Cl\n0.736914 0.394712 0.084355 Cl\n0.263085 0.605289 0.915645 Cl\n0.763085 0.894712 0.415646 Cl\n0.809862 0.477019 0.608898 O\n0.057316 0.729210 0.842425 O\n0.557316 0.770790 0.342426 O\n0.942683 0.270790 0.157575 O\n0.442684 0.229210 0.657574 O\n0.451632 0.660459 0.782767 O\n0.951632 0.839542 0.282767 O\n0.548367 0.339541 0.217234 O\n0.048368 0.160459 0.717233 O\n0.190138 0.522982 0.391102 O\n0.690137 0.977019 0.891102 O\n0.309862 0.022982 0.108898 O\n",
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],
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"density_atomic": 0.0934012826203996,
"volume": 278.3687682927107,
"volume_molar": 6.447599637871264,
"formula_full": "Zn2 H8 Cl4 O12",
"formula_reduced": "ZnH4(ClO3)2",
"formula_anonymous": "AB2C4D6",
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"spacegroup": 14
},
{
"id": "jvasp-44666",
"created_at": "2022-09-04T14:38:10.664916Z",
"updated_at": "2022-09-04T14:38:10.664937Z",
"structure_string": "Li1 Mn3 Fe2 O8\n1.0\n-0.011682 4.074254 4.074254\n4.074254 -0.011682 4.074254\n4.074254 4.074254 -0.011682\nLi Mn Fe O\n1 3 2 8\ndirect\n0.124481 0.124481 0.124481 Li\n0.498753 0.498753 0.003954 Mn\n0.003954 0.498753 0.498753 Mn\n0.498753 0.003954 0.498753 Mn\n0.499166 0.499166 0.499166 Fe\n0.875954 0.875954 0.875954 Fe\n0.711956 0.261748 0.261748 O\n0.262020 0.262020 0.262020 O\n0.261748 0.711956 0.261748 O\n0.261748 0.261748 0.711956 O\n0.739230 0.739230 0.283063 O\n0.739230 0.283063 0.739230 O\n0.283063 0.739230 0.739230 O\n0.739941 0.739941 0.739941 O\n",
"nsites": 14,
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],
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"formula_full": "Li1 Mn3 Fe2 O8",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-45906",
"created_at": "2022-09-04T14:38:10.662294Z",
"updated_at": "2022-09-04T14:38:10.662317Z",
"structure_string": "Li2 Mn2 Co2 O8\n1.0\n-2.861885 1.606229 4.654204\n-2.861885 4.923436 -0.037035\n-2.861885 -1.606229 -4.654204\nLi Mn Co O\n2 2 2 8\ndirect\n0.749999 0.125318 0.624681 Li\n0.249998 0.874683 0.375317 Li\n0.499998 0.500001 -0.000001 Mn\n-0.000001 0.500000 0.499999 Mn\n0.499999 0.000000 -0.000000 Co\n-0.000001 0.500001 -0.000000 Co\n0.527864 0.737805 0.790060 O\n0.972131 0.737806 0.234327 O\n0.973263 0.286427 0.240308 O\n0.526733 0.732957 0.240308 O\n0.473264 0.267045 0.759690 O\n0.026733 0.713574 0.759690 O\n0.027866 0.262196 0.765670 O\n0.472133 0.262196 0.209937 O\n",
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],
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"density_atomic": 0.1064648332988691,
"volume": 131.49882046683965,
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"formula_full": "Li2 Mn2 Co2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-25775",
"created_at": "2022-09-04T14:38:07.193244Z",
"updated_at": "2022-09-04T14:38:07.193263Z",
"structure_string": "Cd4 Bi2 As2 O12\n1.0\n5.697847 0.000000 0.000000\n0.000000 6.939827 -2.129603\n0.000000 0.169732 7.257244\nCd Bi As O\n4 2 2 12\ndirect\n0.367514 0.593284 0.815882 Cd\n0.367514 0.184117 0.406716 Cd\n0.867514 0.406716 0.184117 Cd\n0.867514 0.815883 0.593284 Cd\n0.374841 0.096866 0.903133 Bi\n0.874842 0.903134 0.096867 Bi\n0.355613 0.665950 0.334050 As\n0.855614 0.334050 0.665950 As\n0.321396 0.519369 0.480631 O\n0.717001 0.434724 0.883134 O\n0.717001 0.116866 0.565276 O\n0.651332 0.703137 0.296864 O\n0.821396 0.480631 0.519369 O\n0.217001 0.883134 0.434724 O\n0.619600 0.153191 0.157992 O\n0.119600 0.846809 0.842008 O\n0.151332 0.296864 0.703136 O\n0.619600 0.842008 0.846809 O\n0.119600 0.157992 0.153191 O\n0.217001 0.565276 0.116866 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 289.02602195149854,
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"formula_full": "Cd4 Bi2 As2 O12",
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{
"id": "jvasp-38891",
"created_at": "2022-09-04T14:38:06.887494Z",
"updated_at": "2022-09-04T14:38:06.887527Z",
"structure_string": "Zr2 Zn1 Ag2 F14\n1.0\n4.522014 -3.347745 -0.026256\n4.522014 3.347745 -0.026256\n-0.122948 0.000000 9.240188\nZr Zn Ag F\n2 1 2 14\ndirect\n0.107728 0.107728 0.205440 Zr\n0.892271 0.892271 0.794559 Zr\n0.500001 0.500001 0.000001 Zn\n0.690460 0.690460 0.388464 Ag\n0.309539 0.309539 0.611534 Ag\n0.688079 0.688079 0.878036 F\n0.101253 0.101253 0.716601 F\n0.001811 0.641925 0.618018 F\n0.641925 0.001811 0.618018 F\n0.499999 0.499999 0.499999 F\n0.358075 0.998189 0.381980 F\n0.898747 0.898747 0.283400 F\n0.612386 0.206542 0.859539 F\n0.311919 0.311919 0.121963 F\n0.387612 0.793457 0.140459 F\n0.793457 0.387612 0.140459 F\n0.000000 0.000000 0.000000 F\n0.998189 0.358075 0.381980 F\n0.206542 0.612386 0.859539 F\n",
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"volume": 279.7444777673193,
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"formula_full": "Zr2 Zn1 Ag2 F14",
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}
]
}