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{
"id": "jvasp-42259",
"created_at": "2022-09-04T14:36:17.661900Z",
"updated_at": "2022-09-04T14:36:17.661926Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.276435 0.004461 -0.018457\n0.021726 5.714264 -0.053793\n-0.020645 1.373805 7.768086\nLi Mn B O\n2 4 4 12\ndirect\n0.343810 0.049128 0.257847 Li\n0.656189 0.950872 0.742154 Li\n0.177070 0.194625 0.559984 Mn\n0.294838 0.348949 0.916390 Mn\n0.705161 0.651050 0.083611 Mn\n0.822929 0.805375 0.440017 Mn\n0.824474 0.151685 0.096629 B\n0.676093 0.321851 0.418305 B\n0.323906 0.678149 0.581695 B\n0.175524 0.848315 0.903372 B\n0.197430 0.861173 0.472859 O\n0.575304 0.692449 0.614642 O\n0.184122 0.488338 0.666482 O\n0.672859 0.333631 0.010755 O\n0.327140 0.666369 0.989246 O\n0.081477 0.169425 0.104662 O\n0.424695 0.307551 0.385359 O\n0.802569 0.138827 0.527141 O\n0.305243 0.045349 0.810835 O\n0.694756 0.954651 0.189166 O\n0.815877 0.511662 0.333519 O\n0.918522 0.830574 0.895338 O\n",
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{
"id": "jvasp-12781",
"created_at": "2022-09-04T14:38:36.044127Z",
"updated_at": "2022-09-04T14:38:36.044161Z",
"structure_string": "Zr4 As8\n1.0\n3.737897 -0.000000 0.000000\n-0.000000 6.873619 0.000000\n0.000000 0.000000 9.131610\nZr As\n4 8\ndirect\n0.750001 0.226994 0.838942 Zr\n0.250000 0.773007 0.161058 Zr\n0.750001 0.726994 0.661058 Zr\n0.250000 0.273007 0.338942 Zr\n0.750001 0.119822 0.542678 As\n0.250000 0.880179 0.457322 As\n0.750001 0.619822 0.957322 As\n0.250000 0.380179 0.042678 As\n0.750001 0.081514 0.149338 As\n0.250000 0.918486 0.850662 As\n0.750001 0.581515 0.350662 As\n0.250000 0.418486 0.649338 As\n",
"nsites": 12,
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],
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"density": 6.824755097207487,
"density_atomic": 0.05114711067550557,
"volume": 234.61735846882976,
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"formula_full": "Zr4 As8",
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},
{
"id": "jvasp-98600",
"created_at": "2022-09-04T14:35:53.791232Z",
"updated_at": "2022-09-04T14:35:53.791249Z",
"structure_string": "Zn4 Si2 H4 O10\n1.0\n-4.235699 5.402882 2.563187\n4.235699 -5.402882 2.563187\n4.235699 5.402882 -2.563187\nZn Si H O\n4 2 4 10\ndirect\n0.840535 0.206046 0.042429 Zn\n0.163616 0.798105 0.957571 Zn\n0.840535 0.798105 0.634489 Zn\n0.163616 0.206045 0.365511 Zn\n0.362775 0.508832 0.853944 Si\n0.654889 0.508832 0.146056 Si\n0.651739 0.062076 0.410336 H\n0.651739 0.241403 0.589663 H\n0.179881 0.559970 0.380088 H\n0.179881 0.799794 0.619912 H\n0.597797 0.597797 -0.000000 O\n0.430679 0.796565 0.955474 O\n0.841090 0.475205 0.044526 O\n0.430679 0.475205 0.634114 O\n0.841090 0.796565 0.365886 O\n0.028174 0.192617 0.835557 O\n0.357060 0.192617 0.164443 O\n0.030301 0.338305 0.308004 O\n0.030301 0.722297 0.691996 O\n0.529926 0.029926 0.500000 O\n",
"nsites": 20,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-O-Si-Zn",
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"density_atomic": 0.08523915575093816,
"volume": 234.63395224652817,
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"formula_full": "Zn4 Si2 H4 O10",
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"formula_anonymous": "AB2C2D5",
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{
"id": "jvasp-36478",
"created_at": "2022-09-04T14:37:31.014637Z",
"updated_at": "2022-09-04T14:37:31.014653Z",
"structure_string": "Ba3 Sb1 As1\n1.0\n6.168213 -0.000000 0.000000\n0.000000 6.168213 0.000000\n-0.000000 -0.000000 6.168213\nBa Sb As\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 As\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.306729819483881,
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"volume": 234.6810847306536,
"volume_molar": 28.265650519149652,
"formula_full": "Ba3 Sb1 As1",
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{
"id": "jvasp-64026",
"created_at": "2022-09-04T14:36:04.907496Z",
"updated_at": "2022-09-04T14:36:04.907522Z",
"structure_string": "Ba4 Si1 Te1\n1.0\n-0.000000 4.895744 4.895744\n4.895744 -0.000000 4.895744\n4.895744 4.895744 -0.000000\nBa Si Te\n4 1 1\ndirect\n0.124900 0.625032 0.625032 Ba\n0.625032 0.625032 0.625032 Ba\n0.625032 0.124900 0.625032 Ba\n0.625032 0.625032 0.124900 Ba\n0.250000 0.250000 0.250000 Si\n0.000000 0.000000 0.000000 Te\n",
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"elements": [
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],
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"density": 4.9882488790663215,
"density_atomic": 0.02556613946599289,
"volume": 234.68541302377594,
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"formula_anonymous": "ABC4",
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},
{
"id": "jvasp-103837",
"created_at": "2022-09-04T14:36:56.763429Z",
"updated_at": "2022-09-04T14:36:56.763440Z",
"structure_string": "H7 C11 S2 N1\n1.0\n3.795522 0.001345 -0.719407\n-0.499967 6.344717 -0.354973\n-0.130431 -0.129983 9.779254\nH C S N\n7 11 2 1\ndirect\n0.874943 0.778940 0.626658 H\n0.131385 0.953345 0.251168 H\n0.279904 0.779559 0.485843 H\n0.654416 0.906575 0.042283 H\n0.621887 0.334662 0.944562 H\n0.303123 0.182807 0.709557 H\n0.184882 0.929285 0.858952 H\n0.213835 0.765347 0.825793 C\n0.040720 0.679931 0.694055 C\n0.426847 0.643361 0.917525 C\n0.072755 0.468710 0.648958 C\n0.447591 0.429512 0.876847 C\n0.775880 0.672622 0.166049 C\n0.902797 0.379451 0.505937 C\n0.910936 0.509691 0.393821 C\n0.020525 0.797816 0.267657 C\n0.095138 0.705529 0.394364 C\n0.271290 0.344902 0.744527 C\n0.695778 0.136943 0.476690 S\n0.651769 0.432243 0.225700 S\n0.623452 0.746669 0.041741 N\n",
"nsites": 21,
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"elements": [
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"C",
"S",
"N"
],
"chemical_system": "C-H-N-S",
"density": 1.5375763402188942,
"density_atomic": 0.08948025498788321,
"volume": 234.6886472646247,
"volume_molar": 6.730133660007424,
"formula_full": "H7 C11 S2 N1",
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"formula_anonymous": "AB2C7D11",
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},
{
"id": "jvasp-44355",
"created_at": "2022-09-04T14:38:06.344895Z",
"updated_at": "2022-09-04T14:38:06.344922Z",
"structure_string": "Li6 Mn2 Al4 O12\n1.0\n5.245438 0.006461 -0.023450\n-0.063217 -5.849733 -0.018561\n-1.383712 -0.017504 -7.642574\nLi Mn Al O\n6 2 4 12\ndirect\n0.164753 0.835406 0.082481 Li\n-0.002565 0.660380 0.756978 Li\n0.328914 0.654203 0.401113 Li\n0.671087 0.345796 0.598887 Li\n0.002565 0.339619 0.243022 Li\n0.835247 0.164593 0.917519 Li\n0.504860 0.829136 0.738988 Mn\n0.495140 0.170863 0.261011 Mn\n0.328485 0.332700 0.915239 Al\n0.159259 0.176193 0.582383 Al\n0.840741 0.823806 0.417617 Al\n0.671515 0.667299 0.084761 Al\n0.474665 0.170057 0.757607 O\n0.171152 0.860133 0.577592 O\n0.525335 0.829942 0.242392 O\n0.801330 0.822131 0.914391 O\n0.679475 0.680196 0.573675 O\n0.975458 0.677036 0.251463 O\n0.345720 0.647377 0.921256 O\n0.654280 0.352622 0.078743 O\n0.024542 0.322963 0.748536 O\n0.320525 0.319803 0.426325 O\n0.198670 0.177868 0.085608 O\n0.828848 0.139866 0.422407 O\n",
"nsites": 24,
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"elements": [
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"Al",
"O"
],
"chemical_system": "Al-Li-Mn-O",
"density": 3.194110796244719,
"density_atomic": 0.10226124574153787,
"volume": 234.69301421047868,
"volume_molar": 5.888976529017428,
"formula_full": "Li6 Mn2 Al4 O12",
"formula_reduced": "Li3MnAl2O6",
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},
{
"id": "jvasp-55529",
"created_at": "2022-09-04T14:37:11.004897Z",
"updated_at": "2022-09-04T14:37:11.004929Z",
"structure_string": "Y4 Cr4 B16\n1.0\n3.464132 0.000000 0.000000\n0.000000 5.921126 -0.000000\n0.000000 -0.000000 11.442154\nY Cr B\n4 4 16\ndirect\n0.000000 0.375909 0.650712 Y\n0.000000 0.624092 0.349287 Y\n0.000000 0.875909 0.849287 Y\n0.000000 0.124092 0.150713 Y\n0.000000 0.378597 0.920965 Cr\n0.000000 0.621404 0.079034 Cr\n0.000000 0.878597 0.579034 Cr\n0.000000 0.121403 0.420966 Cr\n0.500000 0.637535 0.532473 B\n0.500000 0.362466 0.467527 B\n0.500000 0.219952 0.816150 B\n0.500000 0.780049 0.183850 B\n0.500000 0.719952 0.683849 B\n0.500000 0.280048 0.316150 B\n0.500000 0.386818 0.046763 B\n0.500000 0.474773 0.191533 B\n0.500000 0.886818 0.453237 B\n0.500000 0.113183 0.546762 B\n0.500000 0.862466 0.032473 B\n0.500000 0.525228 0.808467 B\n0.500000 0.974773 0.308467 B\n0.500000 0.025228 0.691532 B\n0.500000 0.613183 0.953237 B\n0.500000 0.137535 0.967527 B\n",
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],
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"volume": 234.69645178677146,
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"formula_full": "Y4 Cr4 B16",
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"formula_anonymous": "ABC4",
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},
{
"id": "jvasp-64104",
"created_at": "2022-09-04T14:35:53.581001Z",
"updated_at": "2022-09-04T14:35:53.581024Z",
"structure_string": "Ba4 Ta1 Cu1\n1.0\n-0.000000 4.896339 4.896339\n4.896339 0.000000 4.896339\n4.896339 4.896339 0.000000\nBa Ta Cu\n4 1 1\ndirect\n0.124884 0.625039 0.625039 Ba\n0.625039 0.625039 0.625039 Ba\n0.625039 0.124884 0.625039 Ba\n0.625039 0.625039 0.124884 Ba\n0.000000 0.000000 0.000000 Ta\n0.250000 0.250000 0.250000 Cu\n",
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],
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},
{
"id": "jvasp-58504",
"created_at": "2022-09-04T14:37:05.243133Z",
"updated_at": "2022-09-04T14:37:05.243156Z",
"structure_string": "Zn1 Cr4 S8\n1.0\n5.811192 -0.126680 4.222568\n2.081971 5.426914 4.222568\n-0.188651 -0.126680 7.180840\nZn Cr S\n1 4 8\ndirect\n0.500000 0.500001 0.500000 Zn\n0.500001 0.999998 0.500002 Cr\n0.999999 0.500000 0.500002 Cr\n0.500000 0.500000 0.000001 Cr\n0.000000 0.000000 0.000000 Cr\n0.755312 0.260059 0.755312 S\n0.244687 0.244688 0.739941 S\n0.244687 0.739941 0.244688 S\n0.739940 0.244688 0.244689 S\n0.258537 0.258537 0.258537 S\n0.741463 0.741463 0.741464 S\n0.260060 0.755312 0.755312 S\n0.755313 0.755312 0.260060 S\n",
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},
{
"id": "jvasp-21242",
"created_at": "2022-09-04T14:36:55.330639Z",
"updated_at": "2022-09-04T14:36:55.330665Z",
"structure_string": "Zn4 Se4 O12\n1.0\n5.111892 -0.000000 0.000000\n-0.000000 5.941747 0.000000\n0.000000 0.000000 7.729847\nZn Se O\n4 4 12\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.015694 0.978169 0.750000 Se\n0.515694 0.521832 0.250000 Se\n0.484306 0.478169 0.750000 Se\n0.984306 0.021832 0.250000 Se\n0.820076 0.423754 0.750000 O\n0.320076 0.076246 0.250000 O\n0.864420 0.185904 0.077494 O\n0.364420 0.314097 0.922506 O\n0.635579 0.685904 0.422506 O\n0.364420 0.314097 0.577494 O\n0.135580 0.814097 0.922506 O\n0.635579 0.685904 0.077494 O\n0.179924 0.576247 0.250000 O\n0.864420 0.185904 0.422506 O\n0.135580 0.814097 0.577494 O\n0.679923 0.923754 0.750000 O\n",
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"volume": 234.7830408686044,
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"formula_full": "Zn4 Se4 O12",
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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",
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"formula_full": "Al3 P3 O12",
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"spacegroup": 152
}
]
}