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{
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{
"id": "jvasp-71508",
"created_at": "2022-09-04T14:35:48.755650Z",
"updated_at": "2022-09-04T14:35:48.755670Z",
"structure_string": "Be1 Ga1 P2\n1.0\n2.632499 0.000000 -0.000000\n0.000000 2.632499 0.000000\n0.000000 0.000000 8.846025\nBe Ga P\n1 1 2\ndirect\n0.000000 0.000000 0.491539 Be\n0.500000 0.500000 0.707201 Ga\n0.000000 0.000000 0.974875 P\n0.500000 0.500000 0.326388 P\n",
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{
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"structure_string": "Be2 Se1 Br1\n1.0\n-1.673163 1.673163 6.884220\n1.673163 -1.673163 6.884220\n1.673163 1.673163 -6.884220\nBe Se Br\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.749999 0.499999 Be\n0.749999 0.250000 0.499999 Se\n0.500000 0.500000 0.000000 Br\n",
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{
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"structure_string": "Fe2 F6\n1.0\n4.495109 0.080823 2.942752\n1.632063 4.189142 2.942752\n0.115977 0.080823 5.371437\nFe F\n2 6\ndirect\n0.500000 0.499999 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.250001 0.615884 0.884116 F\n0.884116 0.249999 0.615885 F\n0.615885 0.884114 0.250000 F\n0.750000 0.384114 0.115885 F\n0.115885 0.749999 0.384115 F\n0.384116 0.115884 0.750000 F\n",
"nsites": 8,
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{
"id": "jvasp-22191",
"created_at": "2022-09-04T14:37:29.766203Z",
"updated_at": "2022-09-04T14:37:29.766222Z",
"structure_string": "Rb2 Na1 Ti1 F6\n1.0\n5.222382 -0.000000 3.015143\n1.740794 4.923709 3.015143\n0.000000 0.000000 6.030287\nRb Na Ti F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ti\n0.233330 0.766669 0.766669 F\n0.233330 0.766669 0.233331 F\n0.766668 0.233331 0.766669 F\n0.233331 0.233331 0.766669 F\n0.766668 0.233331 0.233331 F\n0.766668 0.766669 0.233331 F\n",
"nsites": 10,
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"volume": 155.05971997808925,
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"formula_full": "Rb2 Na1 Ti1 F6",
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"spacegroup": 225
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{
"id": "jvasp-97809",
"created_at": "2022-09-04T14:37:41.312200Z",
"updated_at": "2022-09-04T14:37:41.312211Z",
"structure_string": "Zn6 B14 Cl2 O26\n1.0\n7.441320 -0.004019 4.310332\n2.482598 7.014981 4.310332\n-0.005689 -0.004019 8.599545\nZn B Cl O\n6 14 2 26\ndirect\n0.471649 0.472979 0.034311 Zn\n0.472980 0.034311 0.471648 Zn\n0.972980 0.971648 0.534310 Zn\n0.534311 0.972979 0.971648 Zn\n0.971649 0.534311 0.972979 Zn\n0.034311 0.471648 0.472979 Zn\n0.747423 0.747827 0.253869 B\n0.747828 0.253869 0.747422 B\n0.253870 0.747423 0.747827 B\n0.753870 0.247827 0.247423 B\n0.573519 0.573586 0.267179 B\n0.247423 0.753869 0.247827 B\n0.073519 0.767179 0.073586 B\n0.073586 0.073519 0.767179 B\n0.602627 0.602626 0.602626 B\n0.102627 0.102627 0.102627 B\n0.573586 0.267179 0.573519 B\n0.267179 0.573519 0.573586 B\n0.247828 0.247423 0.753869 B\n0.767179 0.073586 0.073519 B\n0.266525 0.266525 0.266525 Cl\n0.766525 0.766525 0.766524 Cl\n0.935745 0.701382 0.254445 O\n0.435745 0.754445 0.201382 O\n0.201382 0.435745 0.754445 O\n0.191170 0.610367 0.434500 O\n0.110367 0.691169 0.934500 O\n0.934500 0.110367 0.691169 O\n0.691170 0.934500 0.110367 O\n0.754445 0.201382 0.435744 O\n0.701382 0.254445 0.935744 O\n0.445087 0.605382 0.765306 O\n0.605382 0.765306 0.445087 O\n0.765306 0.445087 0.605381 O\n0.265306 0.105382 0.945087 O\n0.105382 0.945087 0.265306 O\n0.945087 0.265306 0.105381 O\n0.989032 0.989031 0.989030 O\n0.750834 0.598679 0.214575 O\n0.598679 0.214576 0.750834 O\n0.214576 0.750834 0.598678 O\n0.098679 0.250834 0.714575 O\n0.250834 0.714576 0.098679 O\n0.714576 0.098679 0.250834 O\n0.610367 0.434500 0.191169 O\n0.434500 0.191169 0.610367 O\n0.254445 0.935745 0.701382 O\n0.489031 0.489031 0.489031 O\n",
"nsites": 48,
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"elements": [
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"density_atomic": 0.10684563385314799,
"volume": 449.24624684217525,
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"formula_full": "Zn6 B14 Cl2 O26",
"formula_reduced": "Zn3B7ClO13",
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"spacegroup": 161
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{
"id": "jvasp-94758",
"created_at": "2022-09-04T14:36:01.571212Z",
"updated_at": "2022-09-04T14:36:01.571239Z",
"structure_string": "Mg6 Al1 W1\n1.0\n6.126880 0.161724 0.000000\n-2.923384 5.063449 0.000000\n0.000000 0.000000 4.935946\nMg Al W\n6 1 1\ndirect\n0.656574 0.328922 0.250000 Mg\n0.656574 0.827651 0.250000 Mg\n0.333072 0.155071 0.750001 Mg\n0.333072 0.678002 0.750001 Mg\n0.848776 0.174388 0.750001 Mg\n0.857874 0.678937 0.750001 Mg\n0.160833 0.330416 0.250000 Al\n0.153227 0.826613 0.250000 W\n",
"nsites": 8,
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"density": 3.809503890494561,
"density_atomic": 0.05145945816425293,
"volume": 155.4621887868481,
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"formula_full": "Mg6 Al1 W1",
"formula_reduced": "Mg6AlW",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.6798408874999999,
"spacegroup": 38
},
{
"id": "jvasp-21344",
"created_at": "2022-09-04T14:37:07.743867Z",
"updated_at": "2022-09-04T14:37:07.743900Z",
"structure_string": "Mg2 Co2 Si4 O12\n1.0\n4.889059 -0.122626 0.876046\n1.018935 6.397623 0.527523\n-0.211533 -0.020107 6.496225\nMg Co Si O\n2 2 4 12\ndirect\n0.750001 0.271610 0.728388 Mg\n0.250002 0.728388 0.271612 Mg\n0.250000 0.085166 0.914834 Co\n0.750000 0.914835 0.085165 Co\n0.290220 0.208703 0.394102 Si\n0.209781 0.605897 0.791296 Si\n0.790220 0.394102 0.208704 Si\n0.709782 0.791295 0.605897 Si\n0.642422 0.971000 0.777607 O\n0.857580 0.222391 0.028999 O\n0.631342 0.616953 0.144922 O\n0.868660 0.855077 0.383046 O\n0.368659 0.383044 0.855077 O\n-0.089348 0.585044 0.704572 O\n0.089349 0.414955 0.295426 O\n0.410653 0.704572 0.585045 O\n0.357579 0.028998 0.222393 O\n0.589350 0.295427 0.414954 O\n0.131342 0.144921 0.616953 O\n0.142423 0.777608 0.971000 O\n",
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"formula_full": "Mg2 Co2 Si4 O12",
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{
"id": "jvasp-91682",
"created_at": "2022-09-04T14:35:42.001274Z",
"updated_at": "2022-09-04T14:35:42.001295Z",
"structure_string": "Mg6 Pd2\n1.0\n-2.320393 -4.019343 -0.000000\n-2.320393 4.019343 0.000000\n0.000000 -0.000000 -8.382331\nMg Pd\n6 2\ndirect\n0.000025 0.999973 0.750000 Mg\n0.999973 0.000025 0.250000 Mg\n0.666672 0.333327 0.075850 Mg\n0.333327 0.666672 0.924150 Mg\n0.333327 0.666672 0.575850 Mg\n0.666672 0.333327 0.424149 Mg\n0.666712 0.333287 0.750000 Pd\n0.333287 0.666712 0.250000 Pd\n",
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"formula_full": "Mg6 Pd2",
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"spacegroup": 194
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{
"id": "jvasp-120349",
"created_at": "2022-09-04T14:38:48.236160Z",
"updated_at": "2022-09-04T14:38:48.236188Z",
"structure_string": "Na2 Zn2 Se2\n1.0\n4.897806 0.000000 0.000000\n-0.000000 4.897806 0.000000\n0.000000 0.000000 6.082682\nNa Zn Se\n2 2 2\ndirect\n0.000000 0.500000 0.169966 Na\n0.500000 0.000000 0.830033 Na\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.695163 Se\n0.500000 0.000000 0.304836 Se\n",
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},
{
"id": "jvasp-99612",
"created_at": "2022-09-04T14:36:10.490582Z",
"updated_at": "2022-09-04T14:36:10.490609Z",
"structure_string": "Ti3 Ag1 S6\n1.0\n5.374703 -0.041957 4.763716\n2.117791 4.940056 4.763716\n-0.064181 -0.041957 7.181664\nTi Ag S\n3 1 6\ndirect\n0.500000 0.500000 0.500001 Ti\n0.167328 0.167328 0.167329 Ti\n0.832671 0.832671 0.832673 Ti\n0.000000 0.000000 0.000000 Ag\n0.569048 0.248795 0.909374 S\n0.909374 0.569048 0.248797 S\n0.248795 0.909374 0.569048 S\n0.751204 0.090625 0.430953 S\n0.090626 0.430952 0.751204 S\n0.430952 0.751205 0.090627 S\n",
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"volume": 193.495057142671,
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{
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"created_at": "2022-09-04T14:38:49.132913Z",
"updated_at": "2022-09-04T14:38:49.132932Z",
"structure_string": "K2 Br6\n1.0\n6.428216 0.000000 0.000000\n-3.214108 5.566998 0.000000\n-0.000000 -0.000000 6.793013\nK Br\n2 6\ndirect\n0.666667 0.333333 0.250000 K\n0.333333 0.666667 0.750000 K\n0.832012 0.167989 0.750000 Br\n0.335977 0.167989 0.750000 Br\n0.832012 0.664023 0.750000 Br\n0.167989 0.832011 0.250000 Br\n0.664024 0.832011 0.250000 Br\n0.167989 0.335977 0.250000 Br\n",
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"spacegroup": 194
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{
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"created_at": "2022-09-04T14:38:28.974762Z",
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"structure_string": "Fe2 F6\n1.0\n4.496729 0.082519 2.942097\n1.633065 4.190521 2.942097\n0.118375 0.082519 5.372382\nFe F\n2 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.499999 0.500000 0.500001 Fe\n0.750000 0.384009 0.115992 F\n0.384007 0.115992 0.750000 F\n0.249998 0.615992 0.884009 F\n0.115990 0.750000 0.384009 F\n0.884008 0.250000 0.615992 F\n0.615990 0.884008 0.250001 F\n",
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"volume": 98.38530756959497,
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}
]
}