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{
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"structure_string": "Si8 O16\n1.0\n4.514151 0.000000 0.000000\n0.000000 8.136700 0.000000\n0.000000 0.000000 9.564184\nSi O\n8 16\ndirect\n0.202063 0.168596 0.098619 Si\n0.702063 0.331404 0.598619 Si\n0.202063 0.831404 0.901380 Si\n0.297937 0.668596 0.598619 Si\n0.297937 0.331404 0.401381 Si\n0.797937 0.168596 0.901380 Si\n0.797937 0.831404 0.098619 Si\n0.702063 0.668596 0.401381 Si\n0.000000 0.000000 0.866063 O\n0.250000 0.750000 0.750000 O\n0.500000 0.788377 0.500000 O\n0.250000 0.250000 0.250000 O\n0.500000 0.500000 0.633936 O\n0.000000 0.711623 0.000000 O\n0.000000 0.650878 0.500000 O\n0.000000 0.349122 0.500000 O\n0.500000 0.849122 0.000000 O\n0.500000 0.500000 0.366063 O\n0.750000 0.750000 0.250000 O\n0.000000 0.288377 0.000000 O\n0.500000 0.150878 0.000000 O\n0.500000 0.211623 0.500000 O\n0.000000 0.000000 0.133937 O\n0.750000 0.250000 0.750000 O\n",
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{
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{
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"updated_at": "2022-09-04T14:37:14.119818Z",
"structure_string": "H14 N2 F8\n1.0\n5.876991 -0.033241 1.048688\n0.872340 5.811984 1.048688\n-0.038825 -0.033241 5.969695\nH N F\n14 2 8\ndirect\n0.256360 0.434932 0.065852 H\n0.590654 0.482591 0.336020 H\n0.482592 0.336020 0.590654 H\n0.336020 0.590653 0.482592 H\n0.836020 0.982591 0.090654 H\n0.982592 0.090654 0.836021 H\n0.090654 0.836019 0.982592 H\n0.934932 0.756360 0.565853 H\n0.756360 0.565852 0.934933 H\n0.565852 0.934931 0.756361 H\n0.065852 0.256360 0.434932 H\n0.583861 0.583860 0.583861 H\n0.434932 0.065852 0.256360 H\n0.083861 0.083860 0.083861 H\n0.497449 0.497448 0.497449 N\n-0.002552 -0.002552 -0.002552 N\n0.069421 0.769474 0.442149 F\n0.769475 0.442149 0.069421 F\n0.442149 0.069421 0.769475 F\n0.942149 0.269475 0.569422 F\n0.269475 0.569421 0.942150 F\n0.569421 0.942148 0.269475 F\n0.741742 0.741741 0.741742 F\n0.241741 0.241741 0.241741 F\n",
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{
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"created_at": "2022-09-04T14:37:15.954640Z",
"updated_at": "2022-09-04T14:37:15.954665Z",
"structure_string": "Li5 Nb2 Fe5 O12\n1.0\n5.036491 -0.017115 0.011216\n-2.481048 -4.525033 -0.014256\n-1.936933 0.041881 -9.735011\nLi Nb Fe O\n5 2 5 12\ndirect\n0.684148 0.855872 0.492311 Li\n0.813625 0.137046 0.011345 Li\n0.157268 0.845568 0.001959 Li\n0.303322 0.121366 0.493687 Li\n0.933902 0.845351 0.252858 Li\n0.267368 0.501032 0.247751 Nb\n0.742296 0.465304 0.745765 Nb\n0.446800 0.879782 0.749843 Fe\n0.004749 0.503671 0.492523 Fe\n0.587467 0.184396 0.247333 Fe\n0.049427 0.173737 0.752332 Fe\n0.494057 0.493171 0.025013 Fe\n0.031542 0.803688 0.622848 O\n0.180973 0.148684 0.128501 O\n0.984003 0.195023 0.378314 O\n0.360061 0.493896 0.626406 O\n0.126546 0.503808 0.878399 O\n0.541380 0.840165 0.132088 O\n0.286114 0.811734 0.374980 O\n0.705439 0.179733 0.599184 O\n0.468357 0.181970 0.879175 O\n0.891210 0.504529 0.127991 O\n0.650132 0.513838 0.374341 O\n0.789818 0.816642 0.865051 O\n",
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{
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"structure_string": "Zn6 Co4 O14\n1.0\n5.076278 -0.000000 -0.000000\n-0.000000 4.848088 -1.307694\n-0.000000 -0.090590 9.304793\nZn Co O\n6 4 14\ndirect\n0.705053 0.749749 0.000000 Zn\n0.205053 0.250252 0.000000 Zn\n0.809668 0.558134 0.605160 Zn\n0.309668 0.441867 0.394840 Zn\n0.809668 0.952972 0.394840 Zn\n0.309668 0.047028 0.605160 Zn\n0.751921 0.348289 0.201659 Co\n0.251921 0.651711 0.798341 Co\n0.251921 0.853370 0.201659 Co\n0.751921 0.146631 0.798341 Co\n0.318652 0.630315 0.000000 O\n0.818652 0.369685 0.000000 O\n0.437866 0.143330 0.150727 O\n0.937866 0.856670 0.849273 O\n0.054530 0.570366 0.263271 O\n0.554530 0.429634 0.736729 O\n0.194165 0.064557 0.402278 O\n0.054530 0.307095 0.736729 O\n0.694165 0.337722 0.402278 O\n0.194165 0.662278 0.597722 O\n0.937866 0.007397 0.150727 O\n0.694165 0.935444 0.597722 O\n0.554530 0.692905 0.263271 O\n0.437866 0.992603 0.849273 O\n",
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{
"id": "jvasp-23086",
"created_at": "2022-09-04T14:37:31.345135Z",
"updated_at": "2022-09-04T14:37:31.345156Z",
"structure_string": "Mg16 Pd8\n1.0\n7.399139 0.000000 4.271895\n2.466380 6.975976 4.271895\n0.000000 0.000000 8.543791\nMg Pd\n16 8\ndirect\n0.820019 0.429981 0.429980 Mg\n0.000000 0.000000 0.000000 Mg\n-0.000000 -0.000000 0.500000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.500000 -0.000000 Mg\n0.179981 0.570020 0.570019 Mg\n0.820019 0.429981 0.820018 Mg\n0.820019 0.820020 0.429980 Mg\n0.429981 0.820020 0.820018 Mg\n0.429981 0.820020 0.429980 Mg\n0.179981 0.570020 0.179980 Mg\n0.570019 0.179981 0.570019 Mg\n0.570019 0.179981 0.179980 Mg\n0.179981 0.179981 0.570019 Mg\n0.570019 0.570020 0.179980 Mg\n0.429981 0.429981 0.820019 Mg\n0.781571 0.781572 0.155284 Pd\n0.844715 0.218429 0.218428 Pd\n0.218429 0.844715 0.218428 Pd\n0.218429 0.218429 0.844715 Pd\n0.781571 0.781572 0.781570 Pd\n0.781571 0.155285 0.781571 Pd\n0.155285 0.781572 0.781571 Pd\n0.218429 0.218429 0.218428 Pd\n",
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{
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"created_at": "2022-09-04T14:37:05.886322Z",
"updated_at": "2022-09-04T14:37:05.886351Z",
"structure_string": "Pr4 Be4 Ge2 O14\n1.0\n7.668790 0.000000 0.000000\n-0.000000 7.668790 -0.000000\n0.000000 0.000000 4.946259\nPr Be Ge O\n4 4 2 14\ndirect\n0.659535 0.840465 0.503911 Pr\n0.159535 0.659535 0.496090 Pr\n0.840465 0.340465 0.496090 Pr\n0.340465 0.159535 0.503911 Pr\n0.366627 0.866627 0.040246 Be\n0.866627 0.633373 0.959755 Be\n0.633373 0.133373 0.040246 Be\n0.133373 0.366627 0.959755 Be\n0.500000 0.500000 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.858161 0.641839 0.280866 O\n0.358161 0.858161 0.719134 O\n0.641839 0.141839 0.719134 O\n0.141839 0.358161 0.280866 O\n0.500000 0.000000 0.168796 O\n0.000000 0.500000 0.831204 O\n0.174125 0.922645 0.204038 O\n0.325875 0.422645 0.795962 O\n0.422645 0.674125 0.204038 O\n0.577355 0.325875 0.204038 O\n0.077355 0.174125 0.795962 O\n0.922645 0.825875 0.795962 O\n0.674125 0.577355 0.795962 O\n0.825875 0.077355 0.204038 O\n",
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"structure_string": "Sm6 Cu2 Ge2 Se14\n1.0\n5.242321 -9.079966 -0.000000\n5.242321 9.079966 0.000000\n0.000000 0.000000 6.106684\nSm Cu Ge Se\n6 2 2 14\ndirect\n0.356064 0.222890 0.754054 Sm\n0.222890 0.866826 0.254055 Sm\n0.133174 0.356064 0.254055 Sm\n0.866826 0.643936 0.754054 Sm\n0.643936 0.777110 0.254055 Sm\n0.777110 0.133174 0.754054 Sm\n0.000000 0.000000 0.715607 Cu\n0.000000 0.000000 0.215607 Cu\n0.333333 0.666667 0.837091 Ge\n0.666667 0.333333 0.337091 Ge\n0.666667 0.333333 0.951336 Se\n0.576333 0.482145 0.499719 Se\n0.260464 0.161524 0.229313 Se\n0.423666 0.517855 0.999719 Se\n0.739536 0.838476 0.729313 Se\n0.838476 0.098940 0.229313 Se\n0.161524 0.901060 0.729313 Se\n0.094188 0.576333 0.999719 Se\n0.482145 0.905812 0.999719 Se\n0.333333 0.666667 0.451337 Se\n0.098940 0.260464 0.729313 Se\n0.901060 0.739536 0.229313 Se\n0.905812 0.423666 0.499719 Se\n0.517855 0.094188 0.499719 Se\n",
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{
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"updated_at": "2022-09-04T14:37:27.058179Z",
"structure_string": "Li4 Mn3 Fe1 B4 O12\n1.0\n-5.162115 -0.027115 0.016678\n2.396326 5.417612 0.025328\n-0.072436 -2.289794 -8.751923\nLi Mn Fe B O\n4 3 1 4 12\ndirect\n0.259302 0.683536 0.188772 Li\n0.756615 0.681008 0.689730 Li\n0.243654 0.321835 0.312097 Li\n0.739445 0.314946 0.809333 Li\n0.790114 0.769377 0.376740 Mn\n0.285997 0.758793 0.872494 Mn\n0.713376 0.237468 0.125078 Mn\n0.212277 0.233234 0.626195 Fe\n0.720833 0.261068 0.463550 B\n0.222226 0.256674 0.959647 B\n0.777771 0.739998 0.038251 B\n0.279212 0.741847 0.538371 B\n0.947906 0.188234 0.443321 O\n0.557776 0.820822 0.062943 O\n0.058237 0.821768 0.565002 O\n0.368827 0.705550 0.394076 O\n0.894844 0.690636 0.158022 O\n0.397657 0.690278 0.656174 O\n0.132426 0.297894 0.103525 O\n0.867470 0.699542 0.894333 O\n0.606165 0.309469 0.342964 O\n0.104538 0.305095 0.838912 O\n0.620563 0.293558 0.605294 O\n0.442760 0.177358 0.935166 O\n",
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{
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"structure_string": "Zn2 B8 O14\n1.0\n5.207096 0.000000 -0.000000\n-0.000000 5.589843 -2.998651\n-0.000000 0.002717 6.343363\nZn B O\n2 8 14\ndirect\n0.750001 0.764818 0.764818 Zn\n0.250000 0.235182 0.235182 Zn\n0.500000 0.297574 0.702427 B\n0.000000 0.702426 0.297573 B\n0.000000 0.297574 0.702427 B\n0.250000 0.925938 0.691105 B\n0.250000 0.691105 0.925938 B\n0.500000 0.702426 0.297573 B\n0.750001 0.308895 0.074062 B\n0.750001 0.074062 0.308895 B\n0.523017 0.445241 0.188934 O\n0.250000 0.196050 0.755148 O\n0.023016 0.554759 0.811066 O\n0.750001 0.803951 0.244851 O\n0.976985 0.445241 0.188934 O\n0.523017 0.188934 0.445242 O\n0.976985 0.188934 0.445242 O\n0.476984 0.554759 0.811066 O\n0.023016 0.811066 0.554758 O\n0.750001 0.078119 0.078119 O\n0.750001 0.244852 0.803951 O\n0.250000 0.921881 0.921881 O\n0.250000 0.755148 0.196049 O\n0.476984 0.811066 0.554758 O\n",
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"density_atomic": 0.12995611064284432,
"volume": 184.67773374626992,
"volume_molar": 4.633980449407665,
"formula_full": "Zn2 B8 O14",
"formula_reduced": "ZnB4O7",
"formula_anonymous": "AB4C7",
"energy_above_hull": 3.1758287694444447,
"spacegroup": 63
},
{
"id": "jvasp-50852",
"created_at": "2022-09-04T14:37:15.636143Z",
"updated_at": "2022-09-04T14:37:15.636168Z",
"structure_string": "Zr4 Ti4 O16\n1.0\n4.940857 -0.046041 -0.025044\n-0.062264 5.412388 -0.212554\n-0.365520 -0.441439 10.046221\nZr Ti O\n4 4 16\ndirect\n0.039002 0.727813 0.892200 Zr\n0.966866 0.287494 0.111363 Zr\n0.019360 0.710304 0.391492 Zr\n0.454893 0.212479 0.395796 Zr\n-0.004308 0.299784 0.627945 Ti\n0.493222 0.188291 0.870006 Ti\n0.512106 0.827041 0.133183 Ti\n0.539368 0.786895 0.624991 Ti\n0.805219 0.395487 0.471762 O\n0.760042 0.628560 0.210310 O\n0.684550 0.131553 0.224950 O\n0.728443 0.122249 0.710481 O\n0.742935 0.943326 0.985005 O\n0.675442 0.886665 0.463960 O\n0.255674 0.072246 0.006990 O\n0.233217 0.376462 0.786843 O\n0.252469 0.908307 0.269469 O\n0.329327 0.874318 0.775406 O\n0.758845 0.421999 0.947296 O\n0.196961 0.403632 0.283011 O\n0.292072 0.538260 0.536070 O\n0.249342 0.588628 0.044778 O\n0.195756 0.040357 0.530828 O\n0.819212 0.627850 0.705875 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"O"
],
"chemical_system": "O-Ti-Zr",
"density": 5.031350531756734,
"density_atomic": 0.08951610614956457,
"volume": 268.10817664365914,
"volume_molar": 6.727438244396082,
"formula_full": "Zr4 Ti4 O16",
"formula_reduced": "ZrTiO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.710981138888889,
"spacegroup": 1
}
]
}