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{
"id": "jvasp-57054",
"created_at": "2022-09-04T14:37:30.288327Z",
"updated_at": "2022-09-04T14:37:30.288337Z",
"structure_string": "K2 Na2 Ti2 O6\n1.0\n5.480024 0.030424 0.344736\n0.619917 5.076415 2.704234\n0.018014 -0.018538 6.218591\nK Na Ti O\n2 2 2 6\ndirect\n0.250000 0.262333 0.475333 K\n0.750000 0.737665 0.524668 K\n0.250000 0.577466 0.845065 Na\n0.750000 0.422532 0.154935 Na\n0.749999 0.053213 0.893573 Ti\n0.250000 0.946785 0.106426 Ti\n0.495935 0.811284 0.946431 O\n0.995935 0.757716 0.053570 O\n0.004065 0.242282 0.946431 O\n0.504064 0.188713 0.053569 O\n0.250000 0.784865 0.430268 O\n0.749999 0.215133 0.569732 O\n",
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{
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"structure_string": "Hf1 Ta1 N1 O3\n1.0\n3.525085 0.000000 0.000000\n0.000000 3.573251 0.000000\n0.000000 0.000000 5.257521\nHf Ta N O\n1 1 1 3\ndirect\n0.000000 0.000000 0.239738 Hf\n0.499999 0.500000 0.760309 Ta\n0.499999 0.000000 0.931369 N\n0.000000 0.500000 0.571138 O\n0.499999 0.000000 0.440579 O\n0.000000 0.500000 0.056867 O\n",
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{
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"created_at": "2022-09-04T14:37:16.820328Z",
"updated_at": "2022-09-04T14:37:16.820344Z",
"structure_string": "Li3 Cu3 C3 O9\n1.0\n0.000000 8.280961 0.000236\n2.959860 0.000000 0.000000\n0.000000 -4.140293 -7.171656\nLi Cu C O\n3 3 3 9\ndirect\n0.670808 0.500000 0.968340 Li\n0.031661 0.500000 0.702468 Li\n0.297533 0.500000 0.329194 Li\n0.978427 0.000000 0.333747 Cu\n0.666249 0.000000 0.644679 Cu\n0.355321 0.000000 0.021570 Cu\n-0.000000 0.000000 0.000000 C\n0.333332 0.000000 0.666667 C\n0.666667 0.500000 0.333333 C\n0.225474 0.000000 0.738300 O\n0.944084 0.000000 0.822815 O\n0.848228 0.500000 0.430214 O\n0.569785 0.500000 0.418012 O\n0.878732 0.000000 0.055917 O\n0.581988 0.500000 0.151773 O\n0.177187 0.000000 0.121268 O\n0.512826 0.000000 0.774526 O\n0.261700 0.000000 0.487174 O\n",
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"density_atomic": 0.10240196534655119,
"volume": 175.77787632379875,
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"formula_full": "Li3 Cu3 C3 O9",
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"formula_anonymous": "ABCD3",
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"spacegroup": 174
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{
"id": "jvasp-21878",
"created_at": "2022-09-04T14:37:32.771461Z",
"updated_at": "2022-09-04T14:37:32.771482Z",
"structure_string": "K2 U2 Cu2 S6\n1.0\n3.920916 0.000000 0.000000\n-1.960458 6.900107 0.000000\n0.000000 -0.000000 10.183573\nK U Cu S\n2 2 2 6\ndirect\n0.257567 0.515134 0.250000 K\n0.742434 0.484867 0.750000 K\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.464047 0.928095 0.750000 Cu\n0.535954 0.071906 0.250000 Cu\n0.372915 0.745830 0.559117 S\n0.627086 0.254170 0.440883 S\n0.627086 0.254170 0.059117 S\n0.062697 0.125393 0.750000 S\n0.937304 0.874608 0.250000 S\n0.372915 0.745830 0.940882 S\n",
"nsites": 12,
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"density": 5.2660622874238365,
"density_atomic": 0.04355496824557673,
"volume": 275.51391915476074,
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"formula_full": "K2 U2 Cu2 S6",
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{
"id": "jvasp-85236",
"created_at": "2022-09-04T14:37:16.028396Z",
"updated_at": "2022-09-04T14:37:16.028417Z",
"structure_string": "V2 I2 N2 Cl6\n1.0\n5.932099 0.064986 0.427329\n2.290582 6.456547 3.510727\n0.075601 0.023840 8.161685\nV I N Cl\n2 2 2 6\ndirect\n0.748868 0.525187 0.849259 V\n0.251131 0.474814 0.150741 V\n0.711192 0.182326 0.678771 I\n0.288807 0.817676 0.321229 I\n0.707398 0.402994 0.739706 N\n0.292602 0.597007 0.260294 N\n0.850603 0.663690 0.072797 Cl\n0.777999 0.815676 0.605878 Cl\n0.149396 0.336311 0.927203 Cl\n0.659203 0.273889 0.142044 Cl\n0.222000 0.184325 0.394121 Cl\n0.340796 0.726112 0.857955 Cl\n",
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"density_atomic": 0.03861994521033443,
"volume": 310.7202750973578,
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"formula_anonymous": "ABCD3",
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{
"id": "jvasp-12600",
"created_at": "2022-09-04T14:37:31.937932Z",
"updated_at": "2022-09-04T14:37:31.937954Z",
"structure_string": "K2 H2 Se2 O6\n1.0\n5.001686 -0.009525 0.015840\n-0.136768 5.723962 -0.036810\n-1.996453 -2.259909 5.953121\nK H Se O\n2 2 2 6\ndirect\n0.358613 0.639808 0.221677 K\n0.641388 0.360193 0.778323 K\n0.265240 0.104129 0.053989 H\n0.734761 0.895871 0.946011 H\n0.945661 0.177417 0.329744 Se\n0.054340 0.822583 0.670256 Se\n0.240138 0.115197 0.900599 O\n0.759863 0.884803 0.099401 O\n0.848578 0.402680 0.223878 O\n0.151422 0.597320 0.776122 O\n0.283693 0.153140 0.322569 O\n0.716308 0.846860 0.677431 O\n",
"nsites": 12,
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"density_atomic": 0.07050693631742389,
"volume": 170.1960207996518,
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"formula_full": "K2 H2 Se2 O6",
"formula_reduced": "KHSeO3",
"formula_anonymous": "ABCD3",
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"spacegroup": 2
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{
"id": "jvasp-21879",
"created_at": "2022-09-04T14:37:31.546746Z",
"updated_at": "2022-09-04T14:37:31.546774Z",
"structure_string": "Rb2 U2 Ag2 S6\n1.0\n4.049593 0.000000 -0.000000\n-2.024797 7.255596 -0.000000\n0.000000 0.000000 10.410292\nRb U Ag S\n2 2 2 6\ndirect\n0.739459 0.478919 0.250000 Rb\n0.260540 0.521082 0.750000 Rb\n0.000000 0.000000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.550633 0.101267 0.750000 Ag\n0.449366 0.898734 0.250000 Ag\n0.376549 0.753101 0.035398 S\n0.623449 0.246900 0.964602 S\n0.623449 0.246900 0.535398 S\n0.058261 0.116523 0.250000 S\n0.941738 0.883478 0.750000 S\n0.376549 0.753101 0.464602 S\n",
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"density_atomic": 0.03923140527980416,
"volume": 305.87739374652097,
"volume_molar": 15.350306003695776,
"formula_full": "Rb2 U2 Ag2 S6",
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"spacegroup": 63
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{
"id": "jvasp-11114",
"created_at": "2022-09-04T14:37:32.927698Z",
"updated_at": "2022-09-04T14:37:32.927732Z",
"structure_string": "Sr2 Lu2 Cu2 S6\n1.0\n3.892563 0.000000 0.000000\n-1.946282 6.469782 0.000000\n0.000000 -0.000000 9.970818\nSr Lu Cu S\n2 2 2 6\ndirect\n0.251649 0.503300 0.750000 Sr\n0.748350 0.496700 0.250000 Sr\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.470712 0.941423 0.250000 Cu\n0.529288 0.058577 0.750000 Cu\n0.924413 0.848826 0.750000 S\n0.075587 0.151173 0.250000 S\n0.363670 0.727339 0.062151 S\n0.363670 0.727339 0.437849 S\n0.636329 0.272660 0.562151 S\n0.636329 0.272660 0.937849 S\n",
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"density_atomic": 0.04778869372094615,
"volume": 251.1054198315596,
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{
"id": "jvasp-28672",
"created_at": "2022-09-04T14:37:32.053980Z",
"updated_at": "2022-09-04T14:37:32.054007Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.225414 -0.000048 -0.000005\n-1.612749 2.793186 -0.000035\n-0.000051 -0.000442 33.071278\nMo W Se S\n2 2 2 6\ndirect\n0.333259 0.666556 0.091887 Mo\n0.333244 0.666433 0.468224 Mo\n0.666814 0.333575 0.280268 W\n0.666680 0.333442 0.662540 W\n0.333315 0.666694 0.714563 Se\n0.333358 0.666812 0.610471 Se\n0.333411 0.666761 0.327579 S\n0.666587 0.333206 0.044857 S\n0.666515 0.332969 0.421173 S\n0.666616 0.333280 0.138952 S\n0.666668 0.333289 0.515298 S\n0.333524 0.666992 0.232942 S\n",
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{
"id": "jvasp-57256",
"created_at": "2022-09-04T14:37:17.058520Z",
"updated_at": "2022-09-04T14:37:17.058544Z",
"structure_string": "K4 Li4 C4 O12\n1.0\n0.000000 6.469328 -0.091322\n7.066934 0.000000 0.000000\n0.000000 -3.625016 -6.573341\nK Li C O\n4 4 4 12\ndirect\n0.176683 0.644168 0.340158 K\n0.823317 0.144169 0.159842 K\n0.823316 0.355831 0.659842 K\n0.176683 0.855831 0.840158 K\n0.397166 0.432105 0.794831 Li\n0.602834 0.567894 0.205169 Li\n0.602833 0.932105 0.705169 Li\n0.397166 0.067895 0.294831 Li\n0.709683 0.834049 0.417294 C\n0.290316 0.165950 0.582706 C\n0.290317 0.334049 0.082706 C\n0.709683 0.665950 0.917294 C\n0.746835 0.979921 0.533671 O\n0.475456 0.336104 0.262449 O\n0.524543 0.663895 0.737551 O\n0.253164 0.479922 0.966329 O\n0.475456 0.163896 0.762449 O\n0.524543 0.836104 0.237551 O\n0.156171 0.312173 0.528884 O\n0.156171 0.187827 0.028884 O\n0.253165 0.020078 0.466329 O\n0.746835 0.520078 0.033671 O\n0.843828 0.812173 0.971115 O\n0.843828 0.687827 0.471115 O\n",
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{
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"created_at": "2022-09-04T14:37:15.788575Z",
"updated_at": "2022-09-04T14:37:15.788613Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n3.507401 0.000000 0.000000\n-1.753700 3.037494 -0.000001\n0.000000 -0.000040 37.606685\nTe Mo W Se\n6 2 2 2\ndirect\n0.333353 0.666706 0.326067 Te\n0.333323 0.666646 0.709154 Te\n0.666674 0.333349 0.419653 Te\n0.666685 0.333369 0.517640 Te\n0.333365 0.666730 0.228515 Te\n0.333333 0.666667 0.611237 Te\n0.333299 0.666597 0.096737 Mo\n0.666693 0.333386 0.277297 Mo\n0.333346 0.666692 0.468655 W\n0.666660 0.333322 0.660239 W\n0.666638 0.333275 0.053810 Se\n0.666627 0.333253 0.139742 Se\n",
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"formula_full": "Te6 Mo2 W2 Se2",
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"spacegroup": 156
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{
"id": "jvasp-29015",
"created_at": "2022-09-04T14:38:01.152930Z",
"updated_at": "2022-09-04T14:38:01.152963Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n3.507852 -0.000000 -0.000000\n-1.753926 3.037736 -0.000819\n-0.000000 -0.009308 35.501922\nTe Mo W Se\n6 2 2 2\ndirect\n0.333821 0.667647 0.335094 Te\n0.331846 0.663695 0.716994 Te\n0.668399 0.336801 0.028811 Te\n0.668687 0.337376 0.132085 Te\n0.333536 0.667075 0.231329 Te\n0.331573 0.663147 0.613289 Te\n0.335180 0.670361 0.080402 Mo\n0.332786 0.665576 0.474111 Mo\n0.666967 0.333936 0.283218 W\n0.665033 0.330068 0.665184 W\n0.665980 0.331961 0.428587 Se\n0.666182 0.332364 0.519641 Se\n",
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}
]
}