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{
"id": "jvasp-93188",
"created_at": "2022-09-04T14:36:14.812791Z",
"updated_at": "2022-09-04T14:36:14.812809Z",
"structure_string": "Li1 Mg6 Mo1\n1.0\n5.863152 -1.571302 0.000000\n-4.292363 7.434593 0.000000\n0.000000 0.000000 4.332612\nLi Mg Mo\n1 6 1\ndirect\n0.250105 0.375052 0.250000 Li\n0.750010 0.374979 0.250000 Mg\n0.750010 0.875030 0.250000 Mg\n0.249972 0.112689 0.750000 Mg\n0.249972 0.637286 0.750000 Mg\n0.725409 0.112704 0.750000 Mg\n0.774558 0.637280 0.750000 Mg\n0.249962 0.874981 0.250000 Mo\n",
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{
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"created_at": "2022-09-04T14:37:30.904752Z",
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"structure_string": "B13 N2\n1.0\n4.673687 0.007467 2.318106\n1.440975 4.446010 2.318106\n0.010253 0.007467 5.216978\nB N\n13 2\ndirect\n0.196456 0.679621 0.196455 B\n0.196455 0.196456 0.679621 B\n0.679621 0.196456 0.196455 B\n0.320379 0.803546 0.803546 B\n0.803545 0.320380 0.803546 B\n0.803546 0.803546 0.320379 B\n0.996110 0.668534 0.996111 B\n0.996111 0.996111 0.668533 B\n0.668533 0.996111 0.996111 B\n0.331468 0.003891 0.003890 B\n0.003891 0.331467 0.003890 B\n0.003890 0.003891 0.331468 B\n0.500000 0.500001 0.500000 B\n0.615248 0.615248 0.615248 N\n0.384753 0.384753 0.384753 N\n",
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{
"id": "jvasp-57788",
"created_at": "2022-09-04T14:37:29.195719Z",
"updated_at": "2022-09-04T14:37:29.195745Z",
"structure_string": "Al3 P3 O12\n1.0\n2.479989 -4.295466 0.000000\n2.479989 4.295466 -0.000000\n0.000000 -0.000000 11.021399\nAl P O\n3 3 12\ndirect\n0.462866 -0.000000 0.333333 Al\n-0.000000 0.462866 0.666667 Al\n0.537135 0.537135 0.000000 Al\n0.462299 -0.000000 0.833333 P\n-0.000000 0.462299 0.166667 P\n0.537702 0.537702 0.500000 P\n0.117170 0.701266 0.270753 O\n0.882830 0.584095 0.062581 O\n0.701266 0.117170 0.729247 O\n0.415905 0.298735 0.395914 O\n0.412320 0.262610 0.881452 O\n0.149709 0.737390 0.785216 O\n0.850291 0.587681 0.548119 O\n0.584095 0.882830 0.937419 O\n0.587681 0.850291 0.451882 O\n0.262610 0.412320 0.118549 O\n0.737390 0.149709 0.214784 O\n0.298735 0.415905 0.604086 O\n",
"nsites": 18,
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"density_atomic": 0.07665592771530852,
"volume": 234.8155000726098,
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"formula_full": "Al3 P3 O12",
"formula_reduced": "AlPO4",
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"spacegroup": 152
},
{
"id": "jvasp-48169",
"created_at": "2022-09-04T14:35:52.713774Z",
"updated_at": "2022-09-04T14:35:52.713795Z",
"structure_string": "Li10 Mn2 O6 F2\n1.0\n4.648536 -0.012560 0.028702\n0.017971 6.592391 -0.009206\n0.073358 0.008885 6.560810\nLi Mn O F\n10 2 6 2\ndirect\n0.965431 0.307699 0.249279 Li\n0.985069 0.725394 0.675283 Li\n0.957787 0.006901 0.473796 Li\n0.467631 0.045402 0.470648 Li\n0.514926 0.225380 0.774727 Li\n0.479204 0.801559 0.748498 Li\n0.534557 0.807694 0.200721 Li\n0.542218 0.506902 0.976194 Li\n0.032374 0.545412 0.979355 Li\n0.020793 0.301565 0.701495 Li\n0.965819 0.012154 0.965540 Mn\n0.534185 0.512153 0.484460 Mn\n0.812877 0.292837 0.973091 O\n0.745099 0.255215 0.494042 O\n0.754919 0.755222 0.955953 O\n0.281668 0.523023 0.741371 O\n0.687117 0.792829 0.476906 O\n0.218330 0.023017 0.708633 O\n0.275944 0.529816 0.204509 F\n0.224066 0.029811 0.245489 F\n",
"nsites": 20,
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"elements": [
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"formula_full": "Li10 Mn2 O6 F2",
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"formula_anonymous": "ABC3D5",
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"spacegroup": 4
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{
"id": "jvasp-86159",
"created_at": "2022-09-04T14:36:02.851669Z",
"updated_at": "2022-09-04T14:36:02.851691Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n4.428712 0.093828 0.946956\n2.226987 3.829208 0.946957\n0.543117 0.320127 11.959868\nCa Si Br\n3 1 2\ndirect\n0.789264 0.789265 0.517775 Ca\n0.300481 0.300482 0.121533 Ca\n0.753189 0.753190 0.887625 Ca\n0.025307 0.025307 0.006064 Si\n0.404360 0.404361 0.652089 Br\n0.172400 0.172401 0.390917 Br\n",
"nsites": 6,
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"elements": [
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"Br"
],
"chemical_system": "Br-Ca-Si",
"density": 2.5876155527674394,
"density_atomic": 0.030343903280783197,
"volume": 197.7332956963319,
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"formula_full": "Ca3 Si1 Br2",
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"spacegroup": 8
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{
"id": "jvasp-86761",
"created_at": "2022-09-04T14:35:42.001896Z",
"updated_at": "2022-09-04T14:35:42.001927Z",
"structure_string": "Ca3 Si1 Br2\n1.0\n4.428712 0.093828 0.946956\n2.226987 3.829208 0.946957\n0.543117 0.320127 11.959868\nCa Si Br\n3 1 2\ndirect\n0.789264 0.789265 0.517775 Ca\n0.300481 0.300482 0.121533 Ca\n0.753189 0.753190 0.887625 Ca\n0.025307 0.025307 0.006064 Si\n0.404360 0.404361 0.652089 Br\n0.172400 0.172401 0.390917 Br\n",
"nsites": 6,
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],
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"formula_full": "Ca3 Si1 Br2",
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"formula_anonymous": "AB2C3",
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"spacegroup": 8
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{
"id": "jvasp-100585",
"created_at": "2022-09-04T14:37:07.555490Z",
"updated_at": "2022-09-04T14:37:07.555513Z",
"structure_string": "Na2 Y1 Cu1 Cl6\n1.0\n6.234688 0.000000 3.599598\n2.078229 5.878120 3.599598\n0.000000 0.000000 7.199198\nNa Y Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Cu\n0.744290 0.255710 0.255711 Cl\n0.255711 0.255710 0.744290 Cl\n0.255711 0.744290 0.744290 Cl\n0.255711 0.744290 0.255711 Cl\n0.744290 0.255710 0.744290 Cl\n0.744290 0.744290 0.255711 Cl\n",
"nsites": 10,
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"elements": [
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],
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"density": 2.5876852784594435,
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"volume": 263.8379665393623,
"volume_molar": 15.888693723322099,
"formula_full": "Na2 Y1 Cu1 Cl6",
"formula_reduced": "Na2YCuCl6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-101145",
"created_at": "2022-09-04T14:36:49.398687Z",
"updated_at": "2022-09-04T14:36:49.398730Z",
"structure_string": "Na3 Br1 Cl2\n1.0\n3.952828 0.001104 -8.132400\n-0.208397 3.947331 -8.132400\n-0.001047 -0.001104 9.042167\nNa Br Cl\n3 1 2\ndirect\n0.670973 0.670972 -0.000001 Na\n0.000000 0.000000 0.000000 Na\n0.329027 0.329027 -0.000000 Na\n0.500000 0.499999 -0.000001 Br\n0.832491 0.832490 -0.000001 Cl\n0.167509 0.167509 -0.000000 Cl\n",
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},
{
"id": "jvasp-12908",
"created_at": "2022-09-04T14:36:41.081514Z",
"updated_at": "2022-09-04T14:36:41.081535Z",
"structure_string": "B12 P2\n1.0\n4.922957 -0.000860 1.828133\n1.270949 4.756069 1.828133\n-0.001120 -0.000860 5.251435\nB P\n12 2\ndirect\n0.183803 0.717797 0.183802 B\n0.183803 0.183802 0.717797 B\n0.717797 0.183802 0.183802 B\n0.282204 0.816198 0.816197 B\n0.816198 0.282203 0.816197 B\n0.816198 0.816198 0.282202 B\n0.012766 0.326752 0.012766 B\n0.012766 0.012766 0.326752 B\n0.326752 0.012766 0.012766 B\n0.673249 0.987234 0.987234 B\n0.987235 0.673248 0.987234 B\n0.987235 0.987234 0.673247 B\n0.404669 0.404668 0.404668 P\n0.595332 0.595332 0.595331 P\n",
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{
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"created_at": "2022-09-04T14:37:17.878484Z",
"updated_at": "2022-09-04T14:37:17.878499Z",
"structure_string": "Li6 Sb2 S8\n1.0\n6.417641 0.000000 0.000000\n0.000000 6.825544 0.000000\n0.000000 0.000000 7.933875\nLi Sb S\n6 2 8\ndirect\n0.498039 0.843803 0.000000 Li\n0.002940 0.672618 0.246451 Li\n0.502939 0.327382 0.253549 Li\n0.998039 0.156196 0.500000 Li\n0.502939 0.327382 0.746451 Li\n0.002940 0.672618 0.753549 Li\n0.005320 0.170870 0.000000 Sb\n0.505319 0.829129 0.500000 Sb\n0.879618 0.843947 0.000000 S\n0.376057 0.179547 0.000000 S\n0.881993 0.334962 0.244705 S\n0.381993 0.665038 0.255296 S\n0.876057 0.820453 0.500000 S\n0.379618 0.156053 0.500000 S\n0.381993 0.665038 0.744705 S\n0.881993 0.334962 0.755296 S\n",
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{
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"structure_string": "K3 V1 O4\n1.0\n5.224129 0.568012 -2.432646\n-3.266559 4.698960 -0.883913\n0.394862 -0.568012 5.749207\nK V O\n3 1 4\ndirect\n0.999999 0.500000 0.500000 K\n0.500001 0.250001 0.750000 K\n0.500001 0.750000 0.250000 K\n0.000000 0.000000 0.000000 V\n0.690573 0.987413 0.987412 O\n0.999999 0.012587 0.703160 O\n0.999999 0.703159 0.012588 O\n0.309427 0.296839 0.296839 O\n",
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},
{
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"created_at": "2022-09-04T14:38:45.171922Z",
"updated_at": "2022-09-04T14:38:45.171949Z",
"structure_string": "Ba1 Li1\n1.0\n3.612511 0.000000 -0.000000\n0.000000 3.612511 0.000000\n-0.000000 0.000000 7.091582\nBa Li\n1 1\ndirect\n0.000000 0.000000 0.249961 Ba\n0.000000 0.000000 0.750038 Li\n",
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]
}