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{
"id": "jvasp-101877",
"created_at": "2022-09-04T14:36:46.717235Z",
"updated_at": "2022-09-04T14:36:46.717243Z",
"structure_string": "Sn1 H12 C7 O4\n1.0\n5.157872 0.017882 0.081255\n-0.744614 6.207067 -0.378830\n0.106525 0.295824 7.022876\nSn H C O\n1 12 7 4\ndirect\n-0.002488 0.667457 0.638762 Sn\n0.996057 0.273634 0.483713 H\n0.143884 0.469705 0.318458 H\n0.080028 0.892031 0.963178 H\n0.767248 0.920780 0.868400 H\n0.055710 0.076451 0.772165 H\n0.327234 0.390856 0.517517 H\n0.347555 0.327153 0.029327 H\n0.623238 0.280836 0.297879 H\n0.835498 0.136507 0.157981 H\n0.488653 0.827522 0.124128 H\n0.263887 0.968309 0.261930 H\n0.465291 0.117066 0.899688 H\n0.471326 0.948216 0.238995 C\n0.630104 0.161887 0.181141 C\n0.525339 0.248838 0.000888 C\n0.717193 0.400653 0.888611 C\n0.136046 0.417814 0.466784 C\n0.975962 0.924537 0.835985 C\n0.571434 0.863438 0.419735 C\n0.435629 0.859684 0.571928 O\n0.629928 0.480670 0.737268 O\n0.954292 0.445538 0.930743 O\n0.803346 0.801312 0.405653 O\n",
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"formula_full": "Sn1 H12 C7 O4",
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{
"id": "jvasp-57532",
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"structure_string": "Na4 Sr1 Si3 O9\n1.0\n6.186034 0.034304 -2.161506\n-3.065092 5.498856 -2.297861\n-0.028873 -0.063238 6.655884\nNa Sr Si O\n4 1 3 9\ndirect\n0.498635 0.498635 -0.002731 Na\n0.531288 0.031288 0.062576 Na\n0.458769 0.457536 0.479190 Na\n0.020421 0.021654 0.479190 Na\n0.984060 0.484060 0.968119 Sr\n0.492936 0.963503 0.531533 Si\n0.959265 0.959264 0.918529 Si\n0.038597 0.568032 0.531534 Si\n0.763287 0.001077 0.720164 O\n0.218431 0.208772 0.061738 O\n0.515908 0.229878 0.642897 O\n0.956877 0.719087 0.720164 O\n0.126990 0.413019 0.642897 O\n0.821582 0.435615 0.249224 O\n0.290002 0.790001 0.580003 O\n0.427643 0.813610 0.249225 O\n0.843307 0.852966 0.061737 O\n",
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"density_atomic": 0.07540530072748537,
"volume": 225.44834164163035,
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"formula_full": "Na4 Sr1 Si3 O9",
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{
"id": "jvasp-105993",
"created_at": "2022-09-04T14:35:43.471942Z",
"updated_at": "2022-09-04T14:35:43.471963Z",
"structure_string": "Sr4 Se1 S3\n1.0\n7.348625 -0.000226 1.244118\n6.089047 4.114098 1.244118\n-0.000806 -0.000247 7.456796\nSr Se S\n4 1 3\ndirect\n0.625506 0.625505 0.119531 Sr\n0.374496 0.374494 0.880470 Sr\n0.128674 0.128673 0.629110 Sr\n0.871327 0.871325 0.370891 Sr\n0.500001 0.499999 0.500000 Se\n0.248581 0.248581 0.249096 S\n0.000000 0.000000 0.000000 S\n0.751420 0.751418 0.750905 S\n",
"nsites": 8,
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"density": 3.871434643283889,
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"volume": 225.4558148841482,
"volume_molar": 16.971583154910544,
"formula_full": "Sr4 Se1 S3",
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"spacegroup": 12
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{
"id": "jvasp-40598",
"created_at": "2022-09-04T14:37:46.635710Z",
"updated_at": "2022-09-04T14:37:46.635741Z",
"structure_string": "Ac2 Cd6\n1.0\n3.594258 -6.225438 -0.000000\n3.594258 6.225438 -0.000000\n0.000000 -0.000000 5.038064\nAc Cd\n2 6\ndirect\n0.333333 0.666667 0.250000 Ac\n0.666667 0.333333 0.749999 Ac\n0.701608 0.850804 0.749999 Cd\n0.149196 0.298392 0.749999 Cd\n0.149196 0.850804 0.749999 Cd\n0.298392 0.149196 0.250000 Cd\n0.850804 0.701608 0.250000 Cd\n0.850804 0.149196 0.250000 Cd\n",
"nsites": 8,
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"spacegroup": 194
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{
"id": "jvasp-119557",
"created_at": "2022-09-04T14:38:51.620415Z",
"updated_at": "2022-09-04T14:38:51.620437Z",
"structure_string": "Er4 Ga4 Ir4\n1.0\n4.276447 0.000000 0.000000\n0.000000 6.770063 0.000000\n-0.000000 0.000000 7.787739\nEr Ga Ir\n4 4 4\ndirect\n0.250000 0.974526 0.313565 Er\n0.250000 0.474526 0.186435 Er\n0.750001 0.025473 0.686435 Er\n0.750001 0.525473 0.813565 Er\n0.250000 0.344919 0.567994 Ga\n0.250000 0.844919 0.932007 Ga\n0.750001 0.655081 0.432007 Ga\n0.750001 0.155081 0.067994 Ga\n0.250000 0.233419 0.887232 Ir\n0.250000 0.733419 0.612768 Ir\n0.750001 0.766580 0.112768 Ir\n0.750001 0.266580 0.387232 Ir\n",
"nsites": 12,
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"formula_full": "Er4 Ga4 Ir4",
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{
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"created_at": "2022-09-04T14:35:59.884375Z",
"updated_at": "2022-09-04T14:35:59.884401Z",
"structure_string": "Ba4 Tl1 W1\n1.0\n-0.000000 4.830809 4.830809\n4.830809 0.000000 4.830809\n4.830809 4.830809 0.000000\nBa Tl W\n4 1 1\ndirect\n0.123245 0.625585 0.625585 Ba\n0.625585 0.625585 0.625585 Ba\n0.625585 0.123245 0.625585 Ba\n0.625585 0.625585 0.123245 Ba\n0.250000 0.250000 0.250000 Tl\n0.000000 0.000000 0.000000 W\n",
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"volume": 225.47043144851838,
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"formula_full": "Ba4 Tl1 W1",
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{
"id": "jvasp-66168",
"created_at": "2022-09-04T14:35:48.028941Z",
"updated_at": "2022-09-04T14:35:48.028956Z",
"structure_string": "Ba4 Y1 W1\n1.0\n-0.000000 4.830960 4.830960\n4.830960 0.000000 4.830960\n4.830960 4.830960 -0.000000\nBa Y W\n4 1 1\ndirect\n0.128212 0.623929 0.623929 Ba\n0.623929 0.623929 0.623929 Ba\n0.623929 0.128212 0.623929 Ba\n0.623929 0.623929 0.128212 Ba\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 W\n",
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{
"id": "jvasp-23450",
"created_at": "2022-09-04T14:37:40.011876Z",
"updated_at": "2022-09-04T14:37:40.011904Z",
"structure_string": "Dy4 Si4 Pt4\n1.0\n4.296784 -0.000000 0.000000\n-0.000000 7.015554 0.000000\n0.000000 0.000000 7.480428\nDy Si Pt\n4 4 4\ndirect\n0.749999 0.503781 0.799732 Dy\n0.250000 0.996218 0.299732 Dy\n0.749999 0.003781 0.700269 Dy\n0.250000 0.496219 0.200269 Dy\n0.250000 0.813270 0.912204 Si\n0.250000 0.313270 0.587797 Si\n0.749999 0.186730 0.087797 Si\n0.749999 0.686729 0.412204 Si\n0.250000 0.701639 0.585370 Pt\n0.250000 0.201639 0.914631 Pt\n0.749999 0.798360 0.085369 Pt\n0.749999 0.298361 0.414631 Pt\n",
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"volume": 225.4924167029896,
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{
"id": "jvasp-34384",
"created_at": "2022-09-04T14:38:29.697236Z",
"updated_at": "2022-09-04T14:38:29.697265Z",
"structure_string": "Mg6 B2 H6 O12\n1.0\n4.532031 -7.849707 0.000000\n4.532031 7.849707 -0.000000\n0.000000 -0.000000 3.169322\nMg B H O\n6 2 6 12\ndirect\n0.343295 0.966859 0.250000 Mg\n0.966859 0.623563 0.750000 Mg\n0.033141 0.376437 0.250000 Mg\n0.656705 0.033141 0.750000 Mg\n0.376437 0.343295 0.750000 Mg\n0.623563 0.656705 0.250000 Mg\n0.333333 0.666667 0.750000 B\n0.666667 0.333333 0.250000 B\n0.169514 0.002014 0.750000 H\n0.832500 0.830486 0.750000 H\n0.167500 0.169514 0.250000 H\n0.002013 0.832500 0.250000 H\n0.830486 0.997986 0.250000 H\n0.997986 0.167500 0.750000 H\n0.842863 0.444231 0.250000 O\n0.157137 0.555769 0.750000 O\n0.555769 0.398631 0.250000 O\n0.794348 0.708954 0.750000 O\n0.708954 0.914605 0.250000 O\n0.444231 0.601368 0.750000 O\n0.398631 0.842863 0.750000 O\n0.914606 0.205651 0.750000 O\n0.601368 0.157136 0.250000 O\n0.291046 0.085394 0.750000 O\n0.205652 0.291046 0.250000 O\n0.085394 0.794348 0.250000 O\n",
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"formula_full": "Mg6 B2 H6 O12",
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{
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"created_at": "2022-09-04T14:38:11.710872Z",
"updated_at": "2022-09-04T14:38:11.710901Z",
"structure_string": "Rb3 Ti1\n1.0\n-3.414873 3.414873 4.834435\n3.414873 -3.414873 4.834435\n3.414873 3.414873 -4.834435\nRb Ti\n3 1\ndirect\n0.749999 0.250000 0.500000 Rb\n0.250000 0.749999 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Ti\n",
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{
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"created_at": "2022-09-04T14:36:52.001697Z",
"updated_at": "2022-09-04T14:36:52.001715Z",
"structure_string": "Co4 Se4 O12\n1.0\n5.062615 -0.000000 0.000000\n-0.000000 5.919114 0.000000\n0.000000 0.000000 7.525417\nCo Se O\n4 4 12\ndirect\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.017738 0.983110 0.750000 Se\n0.517737 0.516888 0.250000 Se\n0.482262 0.483111 0.750000 Se\n0.982261 0.016889 0.250000 Se\n0.826141 0.433426 0.750000 O\n0.326142 0.066574 0.250000 O\n0.863377 0.186143 0.073565 O\n0.363377 0.313856 0.926435 O\n0.636622 0.686143 0.426435 O\n0.363377 0.313856 0.573565 O\n0.136622 0.813856 0.926435 O\n0.636622 0.686143 0.073565 O\n0.673857 0.933426 0.750000 O\n0.863377 0.186143 0.426435 O\n0.136622 0.813856 0.573565 O\n0.173858 0.566573 0.250000 O\n",
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"formula_full": "Co4 Se4 O12",
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},
{
"id": "jvasp-22423",
"created_at": "2022-09-04T14:38:31.429157Z",
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"structure_string": "Dy4 Ge4 Rh4\n1.0\n4.321769 0.000000 0.000000\n0.000000 6.920410 0.000000\n0.000000 0.000000 7.540244\nDy Ge Rh\n4 4 4\ndirect\n0.250000 0.000540 0.804132 Dy\n0.750000 0.999460 0.195868 Dy\n0.250000 0.500540 0.695867 Dy\n0.750000 0.499460 0.304132 Dy\n0.250000 0.288960 0.103047 Ge\n0.750000 0.711040 0.896952 Ge\n0.250000 0.788960 0.396953 Ge\n0.750000 0.211040 0.603047 Ge\n0.750000 0.840612 0.570507 Rh\n0.250000 0.159388 0.429492 Rh\n0.750000 0.340612 0.929492 Rh\n0.250000 0.659388 0.070508 Rh\n",
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]
}