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{
"id": "jvasp-51",
"created_at": "2022-09-04T14:37:03.697440Z",
"updated_at": "2022-09-04T14:37:03.697467Z",
"structure_string": "Mo1 S2\n1.0\n3.100819 0.003803 5.686436\n1.452600 2.739534 5.686436\n0.006311 0.003803 6.476928\nMo S\n1 2\ndirect\n0.999759 0.999754 0.999761 Mo\n0.417164 0.417162 0.417164 S\n0.249080 0.249078 0.249080 S\n",
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{
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"structure_string": "Mo2 S4\n1.0\n1.595799 -2.764004 0.000000\n1.595799 2.764004 0.000000\n0.000000 0.000000 12.478901\nMo S\n2 4\ndirect\n0.666667 0.333334 0.250000 Mo\n0.333334 0.666667 0.750000 Mo\n0.333334 0.666667 0.124452 S\n0.666667 0.333334 0.624452 S\n0.333334 0.666667 0.375548 S\n0.666667 0.333334 0.875548 S\n",
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{
"id": "jvasp-28733",
"created_at": "2022-09-04T14:37:44.563037Z",
"updated_at": "2022-09-04T14:37:44.563062Z",
"structure_string": "Mo4 S8\n1.0\n3.191586 -0.000000 0.000000\n-1.595793 2.763994 -0.000000\n-0.000000 0.000000 24.948284\nMo S\n4 8\ndirect\n0.666668 0.333333 0.249192 Mo\n0.666668 0.333333 0.749249 Mo\n0.333334 0.666666 -0.000770 Mo\n0.333334 0.666666 0.499285 Mo\n0.333334 0.666666 0.311991 S\n0.333334 0.666666 0.812047 S\n0.666668 0.333333 0.062026 S\n0.666668 0.333333 0.562082 S\n0.333334 0.666666 0.186396 S\n0.333334 0.666666 0.686452 S\n0.666668 0.333333 -0.063569 S\n0.666668 0.333333 0.436488 S\n",
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"density_atomic": 0.05452515634201841,
"volume": 220.08189989824032,
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"spacegroup": 194
},
{
"id": "jvasp-9198",
"created_at": "2022-09-04T14:38:30.696285Z",
"updated_at": "2022-09-04T14:38:30.696312Z",
"structure_string": "Ba2 Al1 Fe3 O8\n1.0\n3.789113 0.000000 0.000000\n0.000000 3.789113 -0.000000\n0.000000 -0.000000 12.024403\nBa Al Fe O\n2 1 3 8\ndirect\n0.500000 0.500000 0.171946 Ba\n0.500000 0.500000 0.828018 Ba\n0.500000 0.500000 0.499997 Al\n0.000000 0.000000 0.356577 Fe\n0.000000 0.000000 0.999964 Fe\n0.000000 0.000000 0.643434 Fe\n0.000000 0.500000 0.398123 O\n0.500000 0.000000 0.398123 O\n0.500000 0.000000 -0.000015 O\n0.000000 0.000000 0.200389 O\n0.000000 0.500000 0.601910 O\n0.500000 0.000000 0.601910 O\n0.000000 0.000000 0.799633 O\n0.000000 0.500000 -0.000015 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Al-Ba-Fe-O",
"density": 5.743879796931613,
"density_atomic": 0.08109412612010583,
"volume": 172.63889100013313,
"volume_molar": 7.426112158950707,
"formula_full": "Ba2 Al1 Fe3 O8",
"formula_reduced": "Ba2AlFe3O8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 123
},
{
"id": "jvasp-44511",
"created_at": "2022-09-04T14:38:05.555882Z",
"updated_at": "2022-09-04T14:38:05.555913Z",
"structure_string": "Li3 Co4 Cu1 O8\n1.0\n-0.015561 2.971582 -5.044421\n1.619560 -2.491499 -5.044421\n-4.934690 1.499269 -2.531935\nLi Co Cu O\n3 4 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 -0.000000 Co\n-0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Cu\n0.481182 0.250704 0.769522 O\n0.005742 0.269537 0.761667 O\n0.507870 0.767409 0.761667 O\n0.977228 0.736751 0.759523 O\n0.022772 0.263249 0.240478 O\n0.492129 0.232592 0.238333 O\n-0.005742 0.730463 0.238334 O\n0.518818 0.749297 0.230479 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.482829128370159,
"density_atomic": 0.11789722407139151,
"volume": 135.71142260577193,
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"formula_full": "Li3 Co4 Cu1 O8",
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{
"id": "jvasp-117964",
"created_at": "2022-09-04T14:38:29.967721Z",
"updated_at": "2022-09-04T14:38:29.967746Z",
"structure_string": "Ca1 C1\n1.0\n3.523970 -0.000000 -0.000000\n-0.000000 3.523970 -0.000000\n-0.000000 -0.000000 3.192286\nCa C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 C\n",
"nsites": 2,
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"elements": [
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],
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"density_atomic": 0.05045030513273696,
"volume": 39.64297133065722,
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},
{
"id": "jvasp-117289",
"created_at": "2022-09-04T14:38:26.249680Z",
"updated_at": "2022-09-04T14:38:26.249706Z",
"structure_string": "Li4 Co1 Sn3 P4 O16\n1.0\n6.834042 -0.000000 0.000000\n0.000000 4.769405 0.105485\n0.000000 0.011612 10.731037\nLi Co Sn P O\n4 1 3 4 16\ndirect\n0.277885 0.950278 0.003458 Li\n0.722115 0.950278 0.003458 Li\n0.765330 0.505249 0.485628 Li\n0.234670 0.505249 0.485628 Li\n-0.000000 0.042654 0.270457 Co\n-0.000000 0.450251 0.782029 Sn\n0.500000 0.557110 0.217837 Sn\n0.500000 0.920228 0.703241 Sn\n-0.000000 0.924786 0.557578 P\n-0.000000 0.621595 0.101641 P\n0.500000 0.365232 0.928082 P\n0.500000 0.110955 0.419709 P\n0.820300 0.794542 0.628891 O\n0.500000 0.789904 0.433032 O\n0.500000 0.683041 0.946999 O\n0.178931 0.767542 0.163389 O\n0.821069 0.767542 0.163389 O\n-0.000000 0.719312 0.960961 O\n0.500000 0.207400 0.057390 O\n0.315753 0.232378 0.349811 O\n0.317035 0.257372 0.855001 O\n-0.000000 0.301402 0.118530 O\n-0.000000 0.245761 0.553478 O\n0.684246 0.232378 0.349811 O\n0.179700 0.794542 0.628891 O\n0.500000 0.246892 0.552929 O\n0.682965 0.257372 0.855001 O\n-0.000000 0.798735 0.423744 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-Li-O-P-Sn",
"density": 3.90592701852546,
"density_atomic": 0.08005434100704983,
"volume": 349.7624194737201,
"volume_molar": 7.522566152246098,
"formula_full": "Li4 Co1 Sn3 P4 O16",
"formula_reduced": "Li4CoSn3(PO4)4",
"formula_anonymous": "AB3C4D4E16",
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"spacegroup": 6
},
{
"id": "jvasp-11010",
"created_at": "2022-09-04T14:37:17.332798Z",
"updated_at": "2022-09-04T14:37:17.332819Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n2.897036 0.000128 0.000034\n1.448202 6.598598 -0.592761\n1.448356 1.512338 8.421333\nCa Mn O\n2 4 8\ndirect\n0.626861 0.903912 0.842253 Ca\n0.377748 0.063733 0.180729 Ca\n0.376448 0.368075 0.878858 Mn\n0.862770 0.775155 0.499216 Mn\n0.141752 0.192751 0.523695 Mn\n0.628070 0.599599 0.144094 Mn\n0.213986 0.413225 0.158641 O\n0.540278 0.267953 0.651445 O\n0.464216 0.700053 0.371419 O\n0.790477 0.554451 0.864443 O\n0.948070 0.165960 0.937770 O\n0.249896 0.865891 0.634243 O\n0.056513 0.801713 0.085140 O\n0.754651 0.101917 0.388714 O\n",
"nsites": 14,
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],
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"density": 4.343734380445876,
"density_atomic": 0.08558476874146408,
"volume": 163.58050861002425,
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"formula_full": "Ca2 Mn4 O8",
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"formula_anonymous": "AB2C4",
"energy_above_hull": 2.574145557536945,
"spacegroup": 12
},
{
"id": "jvasp-10652",
"created_at": "2022-09-04T14:37:06.522590Z",
"updated_at": "2022-09-04T14:37:06.522615Z",
"structure_string": "Ca2 Mn4 O8\n1.0\n6.322379 -0.108415 -0.076662\n3.067300 5.312718 -0.000000\n3.067300 1.770906 5.008878\nCa Mn O\n2 4 8\ndirect\n0.973725 0.008757 0.008758 Ca\n0.128955 0.623682 0.623681 Ca\n0.270571 0.243143 0.243143 Mn\n0.623269 0.120575 0.628079 Mn\n0.623269 0.628078 0.120576 Mn\n0.623269 0.628078 0.628079 Mn\n0.433157 0.366857 0.366858 O\n0.433157 0.366858 0.833128 O\n0.433157 0.833127 0.366858 O\n0.876391 0.374536 0.374537 O\n0.400022 0.866659 0.866659 O\n0.810355 0.439912 0.874867 O\n0.810355 0.874866 0.439913 O\n0.810355 0.874866 0.874867 O\n",
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"volume": 170.74178645202198,
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"formula_full": "Ca2 Mn4 O8",
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"spacegroup": 160
},
{
"id": "jvasp-97719",
"created_at": "2022-09-04T14:36:10.026513Z",
"updated_at": "2022-09-04T14:36:10.026525Z",
"structure_string": "Ca4 Bi8 B8 O28\n1.0\n5.461506 0.000000 0.000000\n0.000000 8.912436 0.000000\n0.000000 0.000000 12.518304\nCa Bi B O\n4 8 8 28\ndirect\n0.546172 0.833120 0.998227 Ca\n0.953830 0.333120 0.998227 Ca\n0.046171 0.666881 0.498227 Ca\n0.453829 0.166880 0.498227 Ca\n0.057725 0.670532 0.160869 Bi\n0.557725 0.829469 0.660869 Bi\n0.942276 0.329469 0.660869 Bi\n0.442277 0.170528 0.835583 Bi\n0.557724 0.829473 0.335583 Bi\n0.057723 0.670528 0.835583 Bi\n0.442276 0.170531 0.160869 Bi\n0.942278 0.329472 0.335583 Bi\n0.990898 0.014973 0.630404 B\n0.990888 0.014978 0.366044 B\n0.009112 0.985023 0.866044 B\n0.490888 0.485022 0.866044 B\n0.009103 0.985027 0.130404 B\n0.509113 0.514978 0.366044 B\n0.490897 0.485027 0.130404 B\n0.509103 0.514974 0.630404 B\n0.467242 0.638677 0.869140 O\n0.540722 0.133697 0.998227 O\n0.206868 0.091790 0.640816 O\n0.293132 0.591790 0.640816 O\n0.726024 0.599689 0.628135 O\n0.459279 0.866303 0.498227 O\n0.773961 0.099689 0.368295 O\n0.532757 0.361321 0.627310 O\n0.293143 0.591795 0.355648 O\n0.793143 0.908205 0.855647 O\n0.967244 0.861321 0.627310 O\n0.959279 0.633697 0.998227 O\n0.706869 0.408210 0.140816 O\n0.793133 0.908210 0.140816 O\n0.467244 0.638680 0.127310 O\n0.532759 0.361324 0.369140 O\n0.967242 0.861324 0.369140 O\n0.032759 0.138676 0.869140 O\n0.726040 0.599689 0.368295 O\n0.706858 0.408205 0.855647 O\n0.226024 0.900312 0.128135 O\n0.040721 0.366303 0.498227 O\n0.273976 0.400312 0.128135 O\n0.273960 0.400311 0.868295 O\n0.226040 0.900312 0.868295 O\n0.773977 0.099688 0.628135 O\n0.206857 0.091795 0.355648 O\n0.032756 0.138679 0.127310 O\n",
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],
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"density_atomic": 0.0787747265189135,
"volume": 609.3324867141924,
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"formula_full": "Ca4 Bi8 B8 O28",
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{
"id": "jvasp-17818",
"created_at": "2022-09-04T14:37:28.471555Z",
"updated_at": "2022-09-04T14:37:28.471588Z",
"structure_string": "Tb3 Sn1 C1\n1.0\n5.598493 0.000000 0.000000\n0.000000 5.598493 -0.000000\n0.000000 -0.000000 5.598493\nTb Sn C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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"volume": 175.47425959020077,
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"formula_full": "Tb3 Sn1 C1",
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"spacegroup": 221
},
{
"id": "jvasp-46789",
"created_at": "2022-09-04T14:38:05.756115Z",
"updated_at": "2022-09-04T14:38:05.756133Z",
"structure_string": "Li4 Si6 Ni2 O16\n1.0\n0.000000 6.394744 0.127334\n8.114064 0.000000 0.000000\n0.000000 -1.927745 -6.431884\nLi Si Ni O\n4 6 2 16\ndirect\n0.832190 0.680617 0.244995 Li\n0.606230 0.182581 0.545872 Li\n0.393770 0.682581 0.454127 Li\n0.167810 0.180617 0.755005 Li\n0.782897 0.322730 0.933467 Si\n0.805314 0.834789 0.671570 Si\n0.576892 0.974017 0.951201 Si\n0.217104 0.822730 0.066533 Si\n0.423109 0.474017 0.048799 Si\n0.194686 0.334789 0.328430 Si\n0.004505 0.014274 0.365634 Ni\n-0.004504 0.514274 0.634366 Ni\n0.758573 0.683655 0.505944 O\n0.611177 0.166682 0.894485 O\n0.247794 0.409695 0.839178 O\n0.578624 0.863887 0.742162 O\n0.798781 0.359492 0.703493 O\n0.878095 0.012455 0.597727 O\n0.241427 0.183656 0.494056 O\n0.320322 0.974424 0.959710 O\n0.201219 0.859492 0.296507 O\n0.421376 0.363887 0.257838 O\n0.752206 0.909695 0.160822 O\n0.388823 0.666682 0.105515 O\n0.679678 0.474425 0.040290 O\n0.008397 0.265548 0.112384 O\n0.121905 0.512454 0.402273 O\n-0.008396 0.765548 0.887615 O\n",
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"formula_full": "Li4 Si6 Ni2 O16",
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}
]
}