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{
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{
"id": "jvasp-44469",
"created_at": "2022-09-04T14:38:09.670172Z",
"updated_at": "2022-09-04T14:38:09.670200Z",
"structure_string": "Cr4 O12\n1.0\n6.634175 0.013045 -0.109986\n-0.667180 6.600554 0.109986\n-1.441751 1.300792 5.482363\nCr O\n4 12\ndirect\n0.193963 0.621874 0.764650 Cr\n0.378125 0.806036 0.264651 Cr\n0.621875 0.193963 0.735349 Cr\n0.806037 0.378124 0.235349 Cr\n0.012438 0.783721 0.660873 O\n0.091284 0.391521 0.807006 O\n0.216279 0.987561 0.160873 O\n0.346274 0.648814 0.550324 O\n0.391522 0.091283 0.692994 O\n0.351186 0.653726 0.050325 O\n0.648815 0.346273 0.949675 O\n0.608479 0.908715 0.307006 O\n0.653727 0.351185 0.449675 O\n0.783722 0.012437 0.839126 O\n0.908717 0.608477 0.192994 O\n0.987563 0.216278 0.339126 O\n",
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{
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"structure_string": "Be2 V1 Pt1\n1.0\n2.739853 0.000000 -0.000000\n0.000000 2.739853 0.000000\n-0.000000 -0.000000 6.058487\nBe V Pt\n2 1 1\ndirect\n0.000000 0.000000 0.765928 Be\n0.000000 0.000000 0.234072 Be\n0.500000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 Pt\n",
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{
"id": "jvasp-69828",
"created_at": "2022-09-04T14:35:41.990046Z",
"updated_at": "2022-09-04T14:35:41.990072Z",
"structure_string": "Be2 V1 Pt1\n1.0\n2.739824 0.000000 -0.000000\n0.000000 2.739824 0.000000\n0.000000 0.000000 6.058418\nBe V Pt\n2 1 1\ndirect\n0.000000 0.000000 0.765910 Be\n0.000000 0.000000 0.234090 Be\n0.499999 0.499999 0.500000 V\n0.499999 0.499999 0.000000 Pt\n",
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{
"id": "jvasp-36318",
"created_at": "2022-09-04T14:38:19.252222Z",
"updated_at": "2022-09-04T14:38:19.252240Z",
"structure_string": "Mn1 Fe1\n1.0\n2.452559 0.000000 -0.000000\n0.000000 2.452559 0.000000\n-0.000000 0.000000 3.472448\nMn Fe\n1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 2,
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"elements": [
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"density": 8.807399923018641,
"density_atomic": 0.09575364548674521,
"volume": 20.88693323197655,
"volume_molar": 6.289202598384225,
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"spacegroup": 123
},
{
"id": "jvasp-46285",
"created_at": "2022-09-04T14:38:10.052019Z",
"updated_at": "2022-09-04T14:38:10.052045Z",
"structure_string": "Li5 Co5 Sn2 O12\n1.0\n5.201083 0.172224 -0.179236\n2.425296 4.604224 0.179236\n-0.789589 1.260709 9.780736\nLi Co Sn O\n5 5 2 12\ndirect\n0.190864 0.687229 0.500974 Li\n0.332003 0.805532 0.993748 Li\n0.687229 0.190863 0.999027 Li\n0.805534 0.332002 0.506253 Li\n0.910307 0.910305 0.750000 Li\n0.096202 0.096202 0.250000 Co\n0.005680 0.499419 0.001945 Co\n0.499419 0.005679 0.498055 Co\n0.407165 0.407164 0.250000 Co\n0.580233 0.580232 0.750000 Co\n0.752381 0.752379 0.250000 Sn\n0.248213 0.248212 0.750000 Sn\n0.797890 0.032183 0.373485 O\n0.941663 0.235288 0.868073 O\n0.235290 0.941662 0.631928 O\n0.126488 0.377443 0.377764 O\n0.377444 0.126487 0.122236 O\n0.309559 0.526969 0.867823 O\n0.526970 0.309558 0.632178 O\n0.466785 0.708272 0.369052 O\n0.708274 0.466783 0.130948 O\n0.621813 0.840417 0.866095 O\n0.840419 0.621811 0.633906 O\n0.032184 0.797889 0.126515 O\n",
"nsites": 24,
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"elements": [
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"formula_full": "Li5 Co5 Sn2 O12",
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{
"id": "jvasp-78399",
"created_at": "2022-09-04T14:37:13.589407Z",
"updated_at": "2022-09-04T14:37:13.589431Z",
"structure_string": "Mn1 Fe1\n1.0\n2.452576 -0.000000 -0.000000\n0.000000 2.452576 0.000000\n0.000000 -0.000000 3.472496\nMn Fe\n1 1\ndirect\n0.500001 0.500001 0.500001 Mn\n0.000000 0.000000 0.000000 Fe\n",
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{
"id": "jvasp-22871",
"created_at": "2022-09-04T14:37:33.198445Z",
"updated_at": "2022-09-04T14:37:33.198472Z",
"structure_string": "Ba1 Ni12 B6\n1.0\n5.942841 -0.002139 -1.548738\n-2.003567 5.594916 -1.548738\n-0.001507 -0.002139 6.141331\nBa Ni B\n1 12 6\ndirect\n0.000000 0.000000 0.000000 Ba\n0.466559 0.466560 0.187963 Ni\n0.867682 0.132317 0.499999 Ni\n0.499999 0.867683 0.132317 Ni\n0.132316 0.500000 0.867682 Ni\n0.533439 0.533440 0.812036 Ni\n0.533440 0.812037 0.533440 Ni\n0.812036 0.533440 0.533440 Ni\n0.132317 0.867683 0.500000 Ni\n0.187963 0.466560 0.466559 Ni\n0.466559 0.187964 0.466559 Ni\n0.499999 0.132317 0.867682 Ni\n0.867682 0.500000 0.132317 Ni\n0.354001 0.769510 0.769509 B\n0.769509 0.354002 0.769509 B\n0.230490 0.645999 0.230490 B\n0.230489 0.230490 0.645998 B\n0.645998 0.230490 0.230489 B\n0.769509 0.769510 0.354001 B\n",
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"elements": [
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"density": 7.374169254600378,
"density_atomic": 0.09307717321431531,
"volume": 204.13168281605903,
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"formula_full": "Ba1 Ni12 B6",
"formula_reduced": "Ba(Ni2B)6",
"formula_anonymous": "AB6C12",
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"spacegroup": 166
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{
"id": "jvasp-109903",
"created_at": "2022-09-04T14:38:18.457420Z",
"updated_at": "2022-09-04T14:38:18.457443Z",
"structure_string": "Li1 Ti2 Bi1 O6\n1.0\n4.707844 -0.006970 2.912429\n1.619516 4.420522 2.912429\n-0.009993 -0.006970 5.535877\nLi Ti Bi O\n1 2 1 6\ndirect\n0.700049 0.700048 0.700049 Li\n0.988165 0.988164 0.988165 Ti\n0.486265 0.486265 0.486265 Ti\n0.218959 0.218958 0.218959 Bi\n0.264808 0.820309 0.683724 O\n0.820310 0.683723 0.264807 O\n0.683724 0.264807 0.820310 O\n0.344804 0.766405 0.160713 O\n0.160714 0.344804 0.766405 O\n0.766404 0.160713 0.344804 O\n",
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"elements": [
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],
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"density_atomic": 0.08660866891155271,
"volume": 115.46188303866315,
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"formula_full": "Li1 Ti2 Bi1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 146
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{
"id": "jvasp-66265",
"created_at": "2022-09-04T14:36:05.755211Z",
"updated_at": "2022-09-04T14:36:05.755238Z",
"structure_string": "Ba4 Nb1 W1\n1.0\n-0.000000 4.808561 4.808561\n4.808561 -0.000000 4.808561\n4.808561 4.808561 0.000000\nBa Nb W\n4 1 1\ndirect\n0.124287 0.625238 0.625238 Ba\n0.625238 0.625238 0.625238 Ba\n0.625238 0.124287 0.625238 Ba\n0.625238 0.625238 0.124287 Ba\n0.250000 0.250000 0.250000 Nb\n0.000000 0.000000 0.000000 W\n",
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"volume": 222.36958466764852,
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},
{
"id": "jvasp-28379",
"created_at": "2022-09-04T14:35:44.589893Z",
"updated_at": "2022-09-04T14:35:44.589917Z",
"structure_string": "Mo2 S4\n1.0\n3.195233 0.000000 0.000000\n-1.597617 2.767286 -0.000000\n0.000000 -0.000000 12.518491\nMo S\n2 4\ndirect\n-0.000041 -0.000081 0.250000 Mo\n0.000041 0.000081 0.750000 Mo\n0.333285 0.666572 0.374989 S\n0.666714 0.333430 0.625010 S\n0.666714 0.333430 0.874989 S\n0.333285 0.666572 0.125010 S\n",
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{
"id": "jvasp-98451",
"created_at": "2022-09-04T14:35:52.821754Z",
"updated_at": "2022-09-04T14:35:52.821778Z",
"structure_string": "K2 Ca4 Si8 O21\n1.0\n6.577964 -0.010227 -1.806857\n-2.675749 6.553493 -0.810068\n0.004990 -0.017896 11.249115\nK Ca Si O\n2 4 8 21\ndirect\n0.741862 0.712417 0.432113 K\n0.258136 0.287581 0.567886 K\n0.657962 0.783587 0.815782 Ca\n0.342037 0.216411 0.184217 Ca\n0.369020 0.733553 0.040028 Ca\n0.630979 0.266445 0.959971 Ca\n0.131051 0.528941 0.255927 Si\n0.868947 0.471058 0.744072 Si\n0.666997 0.202351 0.472032 Si\n0.333002 0.797647 0.527966 Si\n0.172956 0.904127 0.745412 Si\n0.900932 0.758200 0.111128 Si\n0.099066 0.241799 0.888871 Si\n0.827042 0.095872 0.254587 Si\n0.086325 0.460816 0.849846 O\n0.648982 0.407314 0.780404 O\n0.351017 0.592684 0.219595 O\n0.536145 0.318168 0.392945 O\n0.463854 0.681830 0.607054 O\n0.054665 0.281661 0.258000 O\n0.945334 0.718337 0.741999 O\n0.913674 0.539182 0.150153 O\n0.883223 0.889144 0.238483 O\n0.387519 0.912122 0.851820 O\n0.329441 0.310307 0.999533 O\n0.670557 0.689691 0.000466 O\n0.125528 0.877626 0.085035 O\n0.874471 0.122373 0.914964 O\n0.612480 0.087876 0.148179 O\n0.182781 0.878617 0.599498 O\n0.146398 0.652540 0.392974 O\n0.853601 0.347459 0.607025 O\n0.500000 -0.000001 0.500000 O\n0.116776 0.110854 0.761516 O\n0.817217 0.121382 0.400501 O\n",
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"formula_full": "K2 Ca4 Si8 O21",
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{
"id": "jvasp-46446",
"created_at": "2022-09-04T14:37:59.552377Z",
"updated_at": "2022-09-04T14:37:59.552393Z",
"structure_string": "Al1 Cr1 O4\n1.0\n3.721052 -2.326888 -0.007476\n-2.180174 4.790924 0.005852\n-0.151666 0.097757 4.384932\nAl Cr O\n1 1 4\ndirect\n0.486851 0.984191 0.500884 Al\n0.562489 0.559839 0.000872 Cr\n0.196234 0.996608 0.803837 O\n0.184939 0.479329 0.703846 O\n0.802231 0.996605 0.197861 O\n0.778990 0.479324 0.297878 O\n",
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"volume": 55.92264559832022,
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"formula_full": "Al1 Cr1 O4",
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"formula_anonymous": "ABC4",
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}
]
}