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{
"id": "jvasp-29841",
"created_at": "2022-09-04T14:38:04.456736Z",
"updated_at": "2022-09-04T14:38:04.456752Z",
"structure_string": "Al2 H6 O6\n1.0\n5.067890 -0.034187 -1.057695\n-2.661492 4.303333 0.680767\n-0.948624 0.126294 5.072438\nAl H O\n2 6 6\ndirect\n0.284753 0.625995 0.002365 Al\n0.607413 0.306731 0.000360 Al\n0.516045 -0.004705 0.608929 H\n0.157339 0.345581 0.588082 H\n0.909922 0.831662 0.772611 H\n0.184460 0.893410 0.240433 H\n0.730732 0.579079 0.425666 H\n0.955641 0.097427 0.221883 H\n0.503808 -0.012985 0.796586 O\n0.230955 0.335089 0.797392 O\n0.876674 0.620517 0.785048 O\n0.392084 0.942773 0.230827 O\n0.672879 0.604991 0.216713 O\n0.013811 0.314639 0.226787 O\n",
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{
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"updated_at": "2022-09-04T14:38:08.880072Z",
"structure_string": "Ca2 Ag4 O8\n1.0\n5.302187 -0.000000 -2.783716\n-1.461486 5.096790 -2.783716\n0.455146 0.603999 7.308363\nCa Ag O\n2 4 8\ndirect\n0.375000 0.625000 0.749999 Ca\n0.625000 0.375000 0.250000 Ca\n0.000000 0.000000 0.500000 Ag\n-0.000000 0.500000 -0.000000 Ag\n0.500001 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.754427 0.777999 0.508855 O\n0.769145 0.245573 -0.008856 O\n0.222001 0.245573 -0.008856 O\n0.245574 0.222001 0.491144 O\n0.245573 0.769145 0.491144 O\n0.230855 0.754427 0.008855 O\n0.754427 0.230856 0.508855 O\n0.777999 0.754427 0.008855 O\n",
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"volume": 215.3319779640776,
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{
"id": "jvasp-52538",
"created_at": "2022-09-04T14:38:08.582581Z",
"updated_at": "2022-09-04T14:38:08.582604Z",
"structure_string": "Li6 Fe2 S6\n1.0\n3.483996 5.626632 0.075345\n-3.483996 5.626632 -0.075345\n-1.217357 0.000000 6.166452\nLi Fe S\n6 2 6\ndirect\n0.435245 0.564755 0.684665 Li\n0.823082 0.823083 0.500000 Li\n0.176917 0.176917 0.500000 Li\n0.242839 0.242839 -0.000000 Li\n0.757161 0.757161 0.000000 Li\n0.564754 0.435245 0.315335 Li\n0.171223 0.828777 0.132200 Fe\n0.828776 0.171223 0.867800 Fe\n0.123193 0.876807 0.766303 S\n0.160120 0.513343 0.258392 S\n0.486657 0.839880 0.258392 S\n0.839879 0.486657 0.741608 S\n0.513343 0.160120 0.741608 S\n0.876807 0.123194 0.233696 S\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Fe-Li-S",
"density": 2.36450060884939,
"density_atomic": 0.05766155191661769,
"volume": 242.79610129545074,
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"formula_full": "Li6 Fe2 S6",
"formula_reduced": "Li3FeS3",
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"spacegroup": 12
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{
"id": "jvasp-10065",
"created_at": "2022-09-04T14:38:14.904041Z",
"updated_at": "2022-09-04T14:38:14.904071Z",
"structure_string": "Ca2 Mo4 O8\n1.0\n6.206918 -0.511633 -0.279658\n2.660373 5.631165 -0.279658\n2.727424 1.574679 4.453864\nCa Mo O\n2 4 8\ndirect\n0.125000 0.625000 0.624999 Ca\n0.625000 0.125001 0.624999 Ca\n0.044534 0.044535 0.955464 Mo\n0.205465 0.205465 0.294534 Mo\n0.625000 0.625000 0.124999 Mo\n0.625000 0.625000 0.624999 Mo\n0.390919 0.390919 0.339136 O\n0.412338 0.872580 0.357540 O\n0.390919 0.390919 0.879025 O\n0.872580 0.412339 0.357540 O\n0.377420 0.837662 0.892458 O\n0.837662 0.377421 0.892458 O\n0.859081 0.859081 0.370972 O\n0.859081 0.859081 0.910861 O\n",
"nsites": 14,
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"elements": [
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"density": 5.8511811478193625,
"density_atomic": 0.08334238496457753,
"volume": 167.98175389329606,
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"formula_full": "Ca2 Mo4 O8",
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"spacegroup": 74
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{
"id": "jvasp-34886",
"created_at": "2022-09-04T14:38:05.872001Z",
"updated_at": "2022-09-04T14:38:05.872026Z",
"structure_string": "Mg2 Ti4 O8\n1.0\n5.210067 -0.000000 3.008033\n1.736689 4.912098 3.008033\n0.000000 0.000000 6.016068\nMg Ti O\n2 4 8\ndirect\n0.875000 0.875000 0.874999 Mg\n0.125000 0.125000 0.125000 Mg\n0.500000 0.500000 0.499999 Ti\n0.500000 0.500000 -0.000001 Ti\n-0.000000 0.500000 0.500000 Ti\n0.500000 -0.000000 0.500000 Ti\n0.258112 0.258112 0.258112 O\n0.741888 0.741888 0.274336 O\n0.274337 0.741888 0.741888 O\n0.741888 0.274337 0.741887 O\n0.725663 0.258112 0.258111 O\n0.258112 0.725663 0.258111 O\n0.258112 0.258112 0.725663 O\n0.741888 0.741888 0.741887 O\n",
"nsites": 14,
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"density": 3.969723213992448,
"density_atomic": 0.0909295345970015,
"volume": 153.965376178904,
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"formula_full": "Mg2 Ti4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-53503",
"created_at": "2022-09-04T14:38:08.590890Z",
"updated_at": "2022-09-04T14:38:08.590919Z",
"structure_string": "Al4 Pb2 Se8\n1.0\n6.284386 -0.110308 0.000000\n-3.068368 5.485508 0.000000\n0.000000 0.000000 10.937202\nAl Pb Se\n4 2 8\ndirect\n0.238163 0.759139 0.000000 Al\n0.240862 0.761837 0.500000 Al\n0.759139 0.238163 0.500000 Al\n0.761837 0.240861 0.000000 Al\n0.500000 0.500000 0.250000 Pb\n0.500000 0.500000 0.750000 Pb\n-0.000000 0.500000 0.169121 Se\n0.183974 0.346952 0.500000 Se\n0.500000 -0.000000 0.330879 Se\n0.346952 0.183974 0.000000 Se\n0.653049 0.816026 0.000000 Se\n0.500000 -0.000000 0.669121 Se\n0.816026 0.653048 0.500000 Se\n-0.000000 0.500000 0.830879 Se\n",
"nsites": 14,
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"elements": [
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"Pb",
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],
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"density": 5.132824000317443,
"density_atomic": 0.03749964757697479,
"volume": 373.3368419333135,
"volume_molar": 16.05919295011632,
"formula_full": "Al4 Pb2 Se8",
"formula_reduced": "Al2PbSe4",
"formula_anonymous": "AB2C4",
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"spacegroup": 66
},
{
"id": "jvasp-85411",
"created_at": "2022-09-04T14:35:41.776800Z",
"updated_at": "2022-09-04T14:35:41.776827Z",
"structure_string": "Eu2 Mo2 Cl2 O8\n1.0\n6.167805 0.000993 1.504621\n1.789394 5.902533 1.504621\n0.012356 0.009168 6.910233\nEu Mo Cl O\n2 2 2 8\ndirect\n0.221858 0.221858 0.890096 Eu\n0.778141 0.778141 0.109904 Eu\n0.362558 0.362558 0.269423 Mo\n0.637442 0.637442 0.730577 Mo\n0.990288 0.990288 0.760815 Cl\n0.009712 0.009712 0.239184 Cl\n0.114627 0.489605 0.152509 O\n0.460027 0.460027 0.795149 O\n0.489605 0.114627 0.152510 O\n0.294135 0.294135 0.532883 O\n0.885372 0.510394 0.847490 O\n0.510394 0.885372 0.847490 O\n0.705864 0.705864 0.467117 O\n0.539972 0.539972 0.204851 O\n",
"nsites": 14,
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"Cl",
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],
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"density": 4.588866044300459,
"density_atomic": 0.05569051937120807,
"volume": 251.3892877651628,
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"formula_full": "Eu2 Mo2 Cl2 O8",
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"formula_anonymous": "ABCD4",
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{
"id": "jvasp-86190",
"created_at": "2022-09-04T14:35:44.495168Z",
"updated_at": "2022-09-04T14:35:44.495186Z",
"structure_string": "Na4 Be2 H8\n1.0\n4.981583 0.000000 0.000000\n0.000000 4.962561 -0.853228\n0.000000 -0.168087 6.689008\nNa Be H\n4 2 8\ndirect\n0.250000 0.722773 0.028847 Na\n0.750000 0.277226 0.971152 Na\n0.750000 0.248127 0.463103 Na\n0.250000 0.751873 0.536897 Na\n0.250000 0.280148 0.217964 Be\n0.750000 0.719851 0.782036 Be\n0.750000 0.930756 0.660899 H\n0.750000 0.825770 0.998677 H\n0.520243 0.545934 0.735795 H\n0.250000 0.069243 0.339100 H\n0.979757 0.545934 0.735795 H\n0.020243 0.454065 0.264205 H\n0.479757 0.454065 0.264205 H\n0.250000 0.174229 0.001323 H\n",
"nsites": 14,
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"volume": 164.64726463898558,
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"formula_full": "Na4 Be2 H8",
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"spacegroup": 11
},
{
"id": "jvasp-85852",
"created_at": "2022-09-04T14:35:46.207667Z",
"updated_at": "2022-09-04T14:35:46.207693Z",
"structure_string": "Ag6 O8\n1.0\n3.626062 0.040412 0.000000\n-1.540309 5.497290 0.000000\n0.000000 0.000000 9.297888\nAg O\n6 8\ndirect\n0.286403 0.548693 0.858304 Ag\n0.713596 0.951307 0.358303 Ag\n0.713596 0.451307 0.141697 Ag\n0.286403 0.048693 0.641697 Ag\n-0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.042711 0.328970 0.690957 O\n0.957288 0.171030 0.190957 O\n0.957288 0.671030 0.309043 O\n0.042711 0.828970 0.809043 O\n0.478914 0.272918 0.954024 O\n0.521085 0.227081 0.454024 O\n0.478914 0.772918 0.545976 O\n0.521085 0.727081 0.045976 O\n",
"nsites": 14,
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],
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"density_atomic": 0.07530187334720669,
"volume": 185.91834940742982,
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"formula_full": "Ag6 O8",
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"spacegroup": 14
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{
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"created_at": "2022-09-04T14:35:43.035132Z",
"updated_at": "2022-09-04T14:35:43.035157Z",
"structure_string": "Yb2 Ni8 As4\n1.0\n7.296001 -0.000000 0.000000\n0.000000 7.296001 0.000000\n0.000000 0.000000 3.725851\nYb Ni As\n2 8 4\ndirect\n0.000000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.342425 0.084791 0.000000 Ni\n0.657575 0.915209 0.000000 Ni\n0.584791 0.157575 0.500000 Ni\n0.415209 0.842425 0.500000 Ni\n0.842425 0.415209 0.500000 Ni\n0.157575 0.584791 0.500000 Ni\n0.084791 0.342425 0.000000 Ni\n0.915209 0.657575 0.000000 Ni\n0.780439 0.219561 0.000000 As\n0.219561 0.780439 0.000000 As\n0.719561 0.719561 0.500000 As\n0.280439 0.280439 0.500000 As\n",
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],
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"volume": 198.33312407283753,
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},
{
"id": "jvasp-43359",
"created_at": "2022-09-04T14:35:43.186228Z",
"updated_at": "2022-09-04T14:35:43.186251Z",
"structure_string": "Li2 Fe1 Co3 O8\n1.0\n5.703564 0.012422 0.008784\n2.862540 4.933221 0.008784\n2.862540 1.652688 4.648157\nLi Fe Co O\n2 1 3 8\ndirect\n0.121670 0.121670 0.121669 Li\n0.497579 0.497579 0.497578 Li\n0.881535 0.881535 0.881534 Fe\n0.008206 0.498425 0.498425 Co\n0.498425 0.498425 0.008205 Co\n0.498425 0.008206 0.498425 Co\n0.263133 0.263133 0.263133 O\n0.250546 0.711817 0.250545 O\n0.250545 0.250546 0.711817 O\n0.711817 0.250545 0.250545 O\n0.279561 0.748940 0.748940 O\n0.748940 0.748940 0.279560 O\n0.748940 0.279562 0.748940 O\n0.740678 0.740678 0.740677 O\n",
"nsites": 14,
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],
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"density": 4.767235038280918,
"density_atomic": 0.1073169738978843,
"volume": 130.45466613064835,
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"formula_full": "Li2 Fe1 Co3 O8",
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},
{
"id": "jvasp-50712",
"created_at": "2022-09-04T14:35:47.153020Z",
"updated_at": "2022-09-04T14:35:47.153036Z",
"structure_string": "Li3 Sb1 P2 O8\n1.0\n5.146346 -0.012365 0.013312\n1.992728 4.745469 0.014592\n0.163971 0.104951 6.242047\nLi Sb P O\n3 1 2 8\ndirect\n0.350793 0.820997 0.295760 Li\n0.969225 0.532279 0.500914 Li\n0.680959 0.150309 0.706228 Li\n0.011715 0.489778 0.000975 Sb\n0.355912 0.853759 0.760855 P\n0.647662 0.145650 0.241161 P\n0.749950 0.278604 0.417813 O\n0.742001 0.216468 0.014996 O\n0.682572 0.750255 0.731002 O\n0.251855 0.186715 0.750314 O\n0.750999 0.819044 0.270961 O\n0.314650 0.249891 0.251753 O\n0.284992 0.759508 0.987010 O\n0.222799 0.751642 0.584203 O\n",
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],
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"volume": 152.5805013603968,
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"formula_full": "Li3 Sb1 P2 O8",
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"spacegroup": 5
}
]
}