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{
"id": "jvasp-9513",
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{
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{
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"structure_string": "V2 Si2 O7\n1.0\n3.154708 4.161252 -0.018724\n-3.154708 4.161252 0.018724\n-0.939252 0.000000 4.564364\nV Si O\n2 2 7\ndirect\n0.687326 0.687326 -0.000000 V\n0.312673 0.312673 0.000000 V\n0.230412 0.769588 0.405629 Si\n0.769588 0.230411 0.594370 Si\n0.075450 0.596757 0.207965 O\n0.403243 0.924550 0.207965 O\n0.399723 0.600276 0.728492 O\n0.000000 -0.000000 0.500000 O\n0.600276 0.399723 0.271507 O\n0.596757 0.075449 0.792034 O\n0.924550 0.403243 0.792034 O\n",
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{
"id": "jvasp-44420",
"created_at": "2022-09-04T14:38:10.631422Z",
"updated_at": "2022-09-04T14:38:10.631447Z",
"structure_string": "V8 Si4 O16\n1.0\n4.817643 -0.000000 0.000000\n-0.000000 6.175352 0.000000\n0.000000 0.000000 10.522644\nV Si O\n8 4 16\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.994082 0.250000 0.724359 V\n0.505917 0.250000 0.224359 V\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.494083 0.750000 0.775641 V\n0.005917 0.750000 0.275641 V\n0.070029 0.250000 0.402927 Si\n0.429971 0.250000 0.902927 Si\n0.570029 0.750000 0.097073 Si\n0.929971 0.750000 0.597073 Si\n0.222311 0.035576 0.337025 O\n0.269405 0.750000 0.595937 O\n0.230594 0.750000 0.095937 O\n0.277689 0.464424 0.837025 O\n0.277689 0.035576 0.837025 O\n0.290514 0.250000 0.048893 O\n0.709486 0.750000 0.951106 O\n0.777689 0.964424 0.662974 O\n0.722311 0.964424 0.162974 O\n0.769405 0.250000 0.904063 O\n0.730594 0.250000 0.404063 O\n0.777689 0.535576 0.662974 O\n0.222311 0.464424 0.337025 O\n0.790513 0.750000 0.451106 O\n0.722311 0.535576 0.162974 O\n0.209486 0.250000 0.548893 O\n",
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{
"id": "jvasp-10927",
"created_at": "2022-09-04T14:37:19.801849Z",
"updated_at": "2022-09-04T14:37:19.801874Z",
"structure_string": "V2 Si4 O12\n1.0\n5.344930 0.027815 0.021166\n1.613858 6.261592 0.015585\n1.620669 0.208348 6.256543\nV Si O\n2 4 12\ndirect\n0.246309 0.100412 0.398603 V\n0.746300 0.899314 0.599700 V\n0.243777 0.213450 0.884357 Si\n0.748831 0.786268 0.113947 Si\n0.248829 0.614663 0.285558 Si\n0.743775 0.385061 0.712753 Si\n0.949176 0.349296 0.867496 O\n0.043424 0.650413 0.130820 O\n0.362562 0.043141 0.683777 O\n0.272987 0.377001 0.400610 O\n0.862551 0.184492 0.542430 O\n0.130055 0.815238 0.455873 O\n0.449176 0.368202 0.848600 O\n0.630049 0.956583 0.314523 O\n0.219617 0.098407 0.122015 O\n0.543427 0.631519 0.149707 O\n0.773004 0.901306 0.876286 O\n0.719618 0.622725 0.597710 O\n",
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{
"id": "jvasp-30772",
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"updated_at": "2022-09-04T14:37:09.017412Z",
"structure_string": "V4 Si16 O40\n1.0\n7.396114 0.000000 0.000000\n0.000000 7.396114 -0.000000\n0.000000 0.000000 15.113668\nV Si O\n4 16 40\ndirect\n0.250000 0.250000 0.567474 V\n0.750000 0.750000 0.932526 V\n0.750000 0.750000 0.432526 V\n0.250000 0.250000 0.067474 V\n0.573434 0.507334 0.146188 Si\n0.926565 0.992665 0.146188 Si\n0.007334 0.073434 0.353812 Si\n0.492665 0.426565 0.353812 Si\n0.992665 0.573434 0.146188 Si\n0.426565 0.007334 0.353812 Si\n0.073434 0.492665 0.353812 Si\n0.507334 0.926565 0.146188 Si\n0.426565 0.492665 0.853812 Si\n0.073434 0.007334 0.853812 Si\n0.992665 0.926565 0.646188 Si\n0.507334 0.573434 0.646188 Si\n0.007334 0.426565 0.853812 Si\n0.573434 0.992665 0.646188 Si\n0.926565 0.507334 0.646188 Si\n0.492665 0.073434 0.853812 Si\n0.999907 0.210832 0.875367 O\n0.500092 0.289168 0.875367 O\n0.289168 0.999907 0.875367 O\n0.460363 0.960362 0.250000 O\n0.539637 0.460363 0.250000 O\n0.960362 0.039637 0.250000 O\n0.039637 0.539637 0.250000 O\n0.539637 0.039637 0.750000 O\n0.710832 0.000092 0.124633 O\n0.039637 0.960362 0.750000 O\n0.960362 0.460363 0.750000 O\n0.499908 0.710832 0.124633 O\n0.000092 0.789168 0.124633 O\n0.210832 0.999907 0.375367 O\n0.289168 0.500092 0.375367 O\n0.789168 0.499908 0.124633 O\n0.789168 0.000092 0.624633 O\n0.460363 0.539637 0.750000 O\n0.710832 0.499908 0.624633 O\n0.532224 0.859709 0.414605 O\n0.499908 0.789168 0.624633 O\n0.032224 0.359709 0.585395 O\n0.467775 0.140291 0.585395 O\n0.859709 0.532224 0.914605 O\n0.359709 0.467775 0.585395 O\n0.140291 0.032224 0.585395 O\n0.967775 0.859709 0.914605 O\n0.532224 0.640290 0.914605 O\n0.640290 0.967775 0.914605 O\n0.967775 0.640290 0.414605 O\n0.500092 0.210832 0.375367 O\n0.140291 0.467775 0.085395 O\n0.640290 0.532224 0.414605 O\n0.859709 0.967775 0.414605 O\n0.032224 0.140291 0.085395 O\n0.467775 0.359709 0.085395 O\n0.999907 0.289168 0.375367 O\n0.359709 0.032224 0.085395 O\n0.210832 0.500092 0.875367 O\n0.000092 0.710832 0.624633 O\n",
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{
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"structure_string": "V2 Si4 O12\n1.0\n6.248258 0.056398 -1.664147\n-0.256161 6.243260 1.664147\n0.015051 -0.014316 5.345103\nV Si O\n2 4 12\ndirect\n0.899452 0.899452 0.250000 V\n0.100548 0.100548 0.750000 V\n0.786392 0.385208 0.247466 Si\n0.614793 0.213608 0.747465 Si\n0.385208 0.786392 0.252534 Si\n0.213608 0.614792 0.752534 Si\n0.956708 0.184627 0.366244 O\n0.815373 0.043292 0.866244 O\n0.901449 0.622869 0.223290 O\n0.043293 0.815372 0.633755 O\n0.650513 0.368329 0.952883 O\n0.349487 0.631670 0.047116 O\n0.622869 0.901449 0.276710 O\n0.368330 0.650513 0.547116 O\n0.098551 0.377131 0.776710 O\n0.184627 0.956707 0.133756 O\n0.377131 0.098551 0.723289 O\n0.631670 0.349487 0.452883 O\n",
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{
"id": "jvasp-57752",
"created_at": "2022-09-04T14:38:31.288178Z",
"updated_at": "2022-09-04T14:38:31.288195Z",
"structure_string": "U2 Si2 O8\n1.0\n5.620738 0.024558 -1.691996\n-3.099537 4.688941 -1.691996\n-0.013136 -0.024558 5.869870\nU Si O\n2 2 8\ndirect\n0.625000 0.375000 0.249999 U\n0.374999 0.625000 0.749999 U\n0.124999 0.875000 0.249999 Si\n0.875000 0.125000 0.749999 Si\n0.138349 0.707563 0.430786 O\n0.707563 0.776776 0.569212 O\n0.707563 0.138350 0.930786 O\n0.776776 0.707563 0.069212 O\n0.292436 0.861650 0.069212 O\n0.223223 0.292436 0.930786 O\n0.861650 0.292437 0.569212 O\n0.292436 0.223224 0.430786 O\n",
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{
"id": "jvasp-22960",
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"structure_string": "Tm8 Si4 O20\n1.0\n0.000000 6.632840 0.056848\n6.716083 0.000000 0.000000\n0.000000 -1.885185 -8.873803\nTm Si O\n8 4 20\ndirect\n0.268564 0.120274 0.469059 Tm\n0.231435 0.620274 0.530940 Tm\n0.731435 0.879725 0.530940 Tm\n0.768564 0.379726 0.469059 Tm\n0.020553 0.640739 0.858893 Tm\n0.479446 0.140739 0.141106 Tm\n0.979446 0.359261 0.141106 Tm\n0.520553 0.859260 0.858893 Tm\n0.508335 0.404334 0.798387 Si\n-0.008336 0.904334 0.201612 Si\n0.008335 0.095666 0.798387 Si\n0.491664 0.595665 0.201612 Si\n0.017544 0.856388 0.386124 O\n0.804740 0.061948 0.138274 O\n0.695259 0.561948 0.861726 O\n0.811022 0.936838 0.787691 O\n0.688977 0.436838 0.212308 O\n0.188977 0.063161 0.212308 O\n0.311022 0.563161 0.787691 O\n0.482455 0.356388 0.613875 O\n0.517544 0.643611 0.386124 O\n0.928222 0.620363 0.609415 O\n0.507418 0.204696 0.898333 O\n0.992581 0.704695 0.101666 O\n0.492581 0.795304 0.101666 O\n0.007418 0.295304 0.898333 O\n0.304740 0.438052 0.138274 O\n0.571777 0.120363 0.390584 O\n0.071777 0.379637 0.390584 O\n0.428222 0.879636 0.609415 O\n0.982455 0.143612 0.613875 O\n0.195259 0.938052 0.861726 O\n",
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{
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"created_at": "2022-09-04T14:36:03.004423Z",
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{
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"created_at": "2022-09-04T14:36:04.159004Z",
"updated_at": "2022-09-04T14:36:04.159022Z",
"structure_string": "Tl12 Si4 O14\n1.0\n9.698968 0.000002 0.000000\n-4.849486 8.399551 0.000000\n-0.000000 0.000000 8.022496\nTl Si O\n12 4 14\ndirect\n0.354237 0.304942 0.120764 Tl\n0.950705 0.645763 0.120764 Tl\n0.645763 0.695057 0.879236 Tl\n0.304942 0.950705 0.879236 Tl\n0.049295 0.354237 0.879236 Tl\n0.347875 0.313199 0.630688 Tl\n0.686801 0.034676 0.630688 Tl\n0.965324 0.652125 0.630688 Tl\n0.652125 0.686801 0.369313 Tl\n0.313198 0.965324 0.369313 Tl\n0.034676 0.347875 0.369313 Tl\n0.695058 0.049295 0.120764 Tl\n0.666667 0.333333 0.832996 Si\n0.333333 0.666666 0.583226 Si\n0.666667 0.333333 0.416775 Si\n0.333333 0.666666 0.167005 Si\n0.147380 0.549628 0.112054 O\n0.148125 0.546242 0.638865 O\n0.453757 0.601882 0.638865 O\n0.398117 0.851875 0.638865 O\n0.851875 0.453757 0.361135 O\n0.546242 0.398117 0.361135 O\n0.601882 0.148125 0.361135 O\n0.333333 0.666666 0.375308 O\n0.666667 0.333333 0.624692 O\n0.402247 0.852619 0.112054 O\n0.597752 0.147380 0.887946 O\n0.549628 0.402247 0.887946 O\n0.450372 0.597752 0.112054 O\n0.852620 0.450372 0.887946 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Tl",
"Si",
"O"
],
"chemical_system": "O-Si-Tl",
"density": 7.085916836596363,
"density_atomic": 0.04590184012121611,
"volume": 653.5685698171785,
"volume_molar": 13.11960641250312,
"formula_full": "Tl12 Si4 O14",
"formula_reduced": "Tl6Si2O7",
"formula_anonymous": "A2B6C7",
"energy_above_hull": 1.4855224866666663,
"spacegroup": 147
},
{
"id": "jvasp-9487",
"created_at": "2022-09-04T14:38:27.586209Z",
"updated_at": "2022-09-04T14:38:27.586230Z",
"structure_string": "Ti2 Zn2 Si2 O10\n1.0\n5.429903 -0.032013 0.007963\n-0.698068 5.384952 -0.006256\n-2.128784 -2.390304 6.590331\nTi Zn Si O\n2 2 2 10\ndirect\n0.006505 0.493682 0.506379 Ti\n0.991512 0.508617 0.006400 Ti\n0.822898 0.912522 0.355583 Zn\n0.410447 0.325306 0.855731 Zn\n0.325290 0.137402 0.230899 Si\n0.635331 0.827489 0.730797 Si\n0.272548 0.321893 0.086006 O\n0.135564 0.186960 0.371230 O\n0.684968 0.637967 0.871305 O\n0.820062 0.774928 0.586095 O\n0.324056 0.737585 0.584251 O\n0.696609 0.141287 0.866917 O\n0.639090 0.198920 0.367130 O\n0.235736 0.826055 0.084569 O\n0.069892 0.396490 0.731891 O\n0.894021 0.571918 0.231779 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ti",
"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-Ti-Zn",
"density": 3.8174596651642183,
"density_atomic": 0.08308433408136032,
"volume": 192.57541360723917,
"volume_molar": 7.248226547862586,
"formula_full": "Ti2 Zn2 Si2 O10",
"formula_reduced": "TiZnSiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 2.2046381041666665,
"spacegroup": 9
}
]
}