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{
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"structure_string": "Ba1 Sm2 Co1 O5\n1.0\n3.596989 -0.000016 -1.012569\n-0.714108 5.289145 -2.536944\n-0.007521 -0.007656 6.868685\nBa Sm Co O\n1 2 1 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.202960 0.702957 0.405914 Sm\n0.797040 0.297043 0.594085 Sm\n0.500000 0.500000 0.000000 Co\n0.352712 0.109470 0.705437 O\n0.647287 0.890529 0.294563 O\n0.647279 0.404000 0.294546 O\n0.352721 0.596000 0.705454 O\n-0.000000 0.500000 0.000000 O\n",
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"structure_string": "Ba2 La1 Nb1 O6\n1.0\n-3.095290 -3.067530 -4.309570\n3.095290 -3.067530 4.309570\n-3.127500 3.067530 4.366550\nBa La Nb O\n2 1 1 6\ndirect\n0.006979 0.752143 0.759122 Ba\n0.993021 0.247857 0.240878 Ba\n0.500000 0.000000 0.500000 La\n0.500000 0.500000 -0.000000 Nb\n0.427266 0.271950 0.699216 O\n0.572734 0.728050 0.300784 O\n0.040255 0.307289 0.813479 O\n0.493810 0.226775 0.186521 O\n0.959745 0.692711 0.186521 O\n0.506190 0.773225 0.813479 O\n",
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{
"id": "jvasp-98072",
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"updated_at": "2022-09-04T14:35:57.568589Z",
"structure_string": "Cu8 Te10 Cl8 O24\n1.0\n6.391629 0.000000 -0.000000\n-0.000000 11.374098 0.000001\n-0.000000 -0.000001 11.374098\nCu Te Cl O\n8 10 8 24\ndirect\n0.351008 0.755959 0.407936 Cu\n0.648992 0.592064 0.255959 Cu\n0.648992 0.907936 0.244041 Cu\n0.351008 0.092064 0.755959 Cu\n0.351008 0.744041 0.092064 Cu\n0.648992 0.244041 0.592064 Cu\n0.648992 0.255959 0.907936 Cu\n0.351008 0.407936 0.744041 Cu\n0.128424 0.519467 0.325189 Te\n0.128424 0.980534 0.174811 Te\n0.871576 0.480534 0.674811 Te\n0.871576 0.019467 0.825189 Te\n0.128424 0.325189 0.980534 Te\n0.623869 0.750000 0.750000 Te\n0.871576 0.674811 0.019467 Te\n0.376131 0.250000 0.250000 Te\n0.871576 0.825189 0.480533 Te\n0.128424 0.174811 0.519467 Te\n0.672230 0.442429 0.386696 Cl\n0.672230 0.057571 0.113304 Cl\n0.672230 0.386696 0.057571 Cl\n0.327770 0.886696 0.557571 Cl\n0.327770 0.613304 0.942429 Cl\n0.327770 0.942429 0.886696 Cl\n0.327770 0.557571 0.613304 Cl\n0.672230 0.113304 0.442429 Cl\n0.355702 0.872208 0.214106 O\n0.060317 0.791781 0.076751 O\n0.355702 0.285894 0.872208 O\n0.644298 0.127792 0.785894 O\n0.765279 0.791161 0.904771 O\n0.765279 0.904771 0.708839 O\n0.234721 0.095229 0.291161 O\n0.060317 0.423249 0.791781 O\n0.060317 0.076751 0.708219 O\n0.234721 0.208839 0.095229 O\n0.765279 0.708839 0.595229 O\n0.234721 0.291161 0.404771 O\n0.355702 0.627792 0.285894 O\n0.939684 0.923249 0.291781 O\n0.939684 0.208219 0.923249 O\n0.939684 0.291781 0.576752 O\n0.234721 0.404771 0.208839 O\n0.355702 0.214107 0.627792 O\n0.644298 0.785894 0.372208 O\n0.765279 0.595229 0.791161 O\n0.939684 0.576752 0.208219 O\n0.644298 0.372208 0.714107 O\n0.644298 0.714107 0.127792 O\n0.060317 0.708219 0.423249 O\n",
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{
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"created_at": "2022-09-04T14:36:03.358747Z",
"updated_at": "2022-09-04T14:36:03.358771Z",
"structure_string": "B10 H24 N2 O24\n1.0\n11.296214 0.000000 0.000000\n0.000000 5.464170 4.474275\n0.000000 -5.464170 4.474275\nB H N O\n10 24 2 24\ndirect\n0.500000 0.104126 0.104126 B\n0.000000 0.604125 0.604125 B\n0.316318 0.301584 0.100810 B\n0.683681 0.100810 0.301584 B\n0.183681 0.801584 0.600810 B\n0.816318 0.600810 0.801584 B\n0.297205 0.958312 0.057185 B\n0.702795 0.057185 0.958312 B\n0.202795 0.458312 0.557185 B\n0.797205 0.557185 0.458312 B\n0.985380 0.499284 0.207268 H\n0.014619 0.207268 0.499284 H\n0.027479 0.165439 0.024611 H\n0.972521 0.024611 0.165439 H\n0.430487 0.429909 0.491280 H\n0.930487 -0.008720 0.929909 H\n0.069513 0.929909 -0.008720 H\n0.569513 0.491280 0.429909 H\n0.485380 0.707267 0.999284 H\n0.472521 0.665439 0.524610 H\n0.514619 0.999284 0.707267 H\n0.527479 0.524610 0.665439 H\n-0.001312 0.511359 0.983258 H\n0.498688 0.483258 0.011360 H\n0.501312 0.011360 0.483258 H\n0.752329 0.538016 0.180783 H\n0.247670 0.180783 0.538016 H\n0.747670 0.038016 0.680783 H\n0.252330 0.680783 0.038016 H\n0.001312 0.983258 0.511359 H\n0.671675 0.607462 0.961654 H\n0.328324 0.961654 0.607462 H\n0.828324 0.107463 0.461654 H\n0.171675 0.461654 0.107463 H\n0.500000 0.525403 0.525403 N\n0.000000 0.025404 0.025404 N\n0.471402 0.945525 0.585776 O\n0.719930 0.519566 0.306851 O\n0.280070 0.306851 0.519566 O\n0.780070 0.019566 0.806851 O\n0.528598 0.585776 0.945525 O\n0.219930 0.806851 0.019566 O\n0.760871 0.613970 0.976325 O\n0.239128 0.976325 0.613970 O\n0.739128 0.113971 0.476326 O\n0.260872 0.476326 0.113971 O\n0.745784 0.574431 0.638711 O\n0.416936 0.937988 0.074812 O\n0.754216 0.074432 0.138712 O\n0.245784 0.138712 0.074432 O\n0.916936 0.574812 0.437988 O\n0.083063 0.437988 0.574812 O\n0.583063 0.074812 0.937988 O\n0.936916 0.610538 0.789847 O\n0.063084 0.789847 0.610538 O\n0.563084 0.110538 0.289847 O\n0.436916 0.289847 0.110538 O\n0.028598 0.445525 0.085776 O\n0.254216 0.638711 0.574431 O\n0.971401 0.085776 0.445525 O\n",
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"formula_full": "B10 H24 N2 O24",
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{
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"updated_at": "2022-09-04T14:36:02.193640Z",
"structure_string": "Rb4 P4 Pb4 S16\n1.0\n6.512040 0.000000 0.000000\n0.000000 6.749466 0.000000\n0.000000 0.000000 17.177215\nRb P Pb S\n4 4 4 16\ndirect\n0.006652 0.004970 0.042111 Rb\n0.506652 0.495030 0.957889 Rb\n0.993348 0.504970 0.457889 Rb\n0.493348 0.995031 0.542111 Rb\n0.221038 0.011281 0.347475 P\n0.278962 0.988720 0.847476 P\n0.721038 0.488719 0.652525 P\n0.778962 0.511281 0.152525 P\n0.213678 0.524132 0.728972 Pb\n0.713678 0.975869 0.271028 Pb\n0.786322 0.024132 0.771029 Pb\n0.286322 0.475868 0.228972 Pb\n0.461800 0.492624 0.584854 S\n0.389907 0.758228 0.367277 S\n0.849740 0.533074 0.270313 S\n0.594716 0.749267 0.126118 S\n0.094716 0.750734 0.873882 S\n0.650260 0.466927 0.770313 S\n0.110093 0.241773 0.867277 S\n0.150260 0.033073 0.229687 S\n0.961800 0.007376 0.415146 S\n0.889907 0.741773 0.632723 S\n0.905284 0.250734 0.626119 S\n0.405284 0.249266 0.373882 S\n0.538199 0.992625 0.915146 S\n0.349740 0.966927 0.729687 S\n0.038200 0.507376 0.084854 S\n0.610093 0.258228 0.132723 S\n",
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{
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"structure_string": "Na3 Cu2 Sb1 O6\n1.0\n5.201294 0.025473 -1.156823\n-2.506213 4.557741 -1.156823\n-0.037152 -0.063180 5.850876\nNa Cu Sb O\n3 2 1 6\ndirect\n0.826889 0.173110 0.500001 Na\n0.173111 0.826889 0.500001 Na\n0.500000 0.500000 0.500001 Na\n0.333277 0.666723 0.000001 Cu\n0.666723 0.333276 0.000000 Cu\n0.000000 0.000000 0.000000 Sb\n0.035705 0.364568 0.226910 O\n0.254827 0.254827 0.824369 O\n0.745173 0.745172 0.175632 O\n0.364568 0.035704 0.226909 O\n0.964295 0.635431 0.773092 O\n0.635432 0.964295 0.773092 O\n",
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"structure_string": "Ba4 Li2 B10 O20\n1.0\n0.000000 4.442765 -0.018776\n14.682084 0.000000 0.000000\n0.000000 -1.657670 -6.506141\nBa Li B O\n4 2 10 20\ndirect\n0.335424 0.910741 0.696595 Ba\n0.664577 0.410741 0.303405 Ba\n0.664577 0.089259 0.303405 Ba\n0.335424 0.589259 0.696595 Ba\n0.988143 0.750000 0.978191 Li\n0.011859 0.250000 0.021810 Li\n0.558362 0.663649 0.175747 B\n0.441639 0.163649 0.824253 B\n0.441639 0.336350 0.824253 B\n0.233121 0.250000 0.496133 B\n0.558362 0.836350 0.175747 B\n0.953157 0.420630 0.823113 B\n0.046844 0.920630 0.176887 B\n0.046844 0.579370 0.176887 B\n0.953157 0.079370 0.823113 B\n0.766880 0.750000 0.503867 B\n0.665696 0.831968 0.403624 O\n0.780894 0.354376 0.894553 O\n0.219108 0.854376 0.105447 O\n0.219108 0.645623 0.105447 O\n0.780894 0.145623 0.894553 O\n0.665696 0.668031 0.403624 O\n0.334306 0.168031 0.596377 O\n0.334306 0.331969 0.596377 O\n0.378159 0.250000 0.917291 O\n0.279053 0.413080 0.897543 O\n0.830724 0.487337 0.692062 O\n0.169277 0.987337 0.307938 O\n0.169277 0.512663 0.307938 O\n0.830724 0.012663 0.692062 O\n0.720948 0.586920 0.102457 O\n0.279053 0.086920 0.897543 O\n0.950838 0.750000 0.695461 O\n0.720948 0.913080 0.102457 O\n0.621843 0.750000 0.082710 O\n0.049164 0.250000 0.304540 O\n",
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"structure_string": "Sr10 B6 Cl2 O18\n1.0\n7.424135 0.000000 0.000000\n0.000000 8.209886 -2.932579\n0.000000 0.006462 8.717924\nSr B Cl O\n10 6 2 18\ndirect\n0.000000 0.760645 0.760645 Sr\n0.062607 0.004588 0.260678 Sr\n0.500000 0.239355 0.239355 Sr\n0.250000 0.365042 0.634958 Sr\n0.750001 0.634958 0.365042 Sr\n0.250000 0.637718 0.362282 Sr\n0.562607 0.995412 0.739321 Sr\n0.750001 0.362282 0.637718 Sr\n0.437393 0.739322 0.995411 Sr\n0.937394 0.260679 0.004588 Sr\n0.528973 0.409347 0.985306 B\n0.971028 0.014693 0.590653 B\n0.000000 0.369446 0.369445 B\n0.471028 0.985307 0.409347 B\n0.500000 0.630555 0.630554 B\n0.028972 0.590654 0.014694 B\n0.750001 0.946922 0.053079 Cl\n0.250000 0.053079 0.946921 Cl\n0.385792 0.970991 0.264396 O\n0.990277 0.478659 0.859804 O\n0.013481 0.153606 0.554121 O\n0.009723 0.859804 0.478659 O\n0.663368 0.696474 0.697132 O\n0.885792 0.029009 0.735603 O\n0.509724 0.140196 0.521341 O\n0.986520 0.554122 0.153606 O\n0.163367 0.303526 0.302868 O\n0.614209 0.264396 0.970990 O\n0.114209 0.735604 0.029009 O\n0.486520 0.445878 0.846393 O\n0.836633 0.302868 0.303526 O\n0.000000 0.508740 0.508739 O\n0.513481 0.846394 0.445878 O\n0.500000 0.491260 0.491260 O\n0.336633 0.697133 0.696473 O\n0.490277 0.521341 0.140196 O\n",
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{
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"updated_at": "2022-09-04T14:35:53.488204Z",
"structure_string": "Li1 Nb1 Te3 O12\n1.0\n0.000000 4.895073 0.044854\n8.552244 0.000000 0.000000\n0.000000 -0.140210 -5.276549\nLi Nb Te O\n1 1 3 12\ndirect\n0.500000 0.804042 0.500001 Li\n0.000000 0.899218 0.000000 Nb\n0.500000 0.576467 0.000000 Te\n0.500000 0.395243 0.500001 Te\n0.000000 0.086905 0.500000 Te\n0.795099 0.066715 0.799813 O\n0.293564 0.568387 0.672569 O\n0.219734 0.924591 0.679304 O\n0.249454 0.248095 0.642852 O\n0.750545 0.248095 0.357149 O\n0.706435 0.568387 0.327432 O\n0.715311 0.415214 0.820737 O\n0.204901 0.066715 0.200188 O\n0.284689 0.415214 0.179264 O\n0.267594 0.738917 0.123824 O\n0.780265 0.924591 0.320697 O\n0.732405 0.738917 0.876178 O\n",
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],
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"density": 5.072684199302891,
"density_atomic": 0.07697779146898358,
"volume": 220.84291684114837,
"volume_molar": 7.823218418037471,
"formula_full": "Li1 Nb1 Te3 O12",
"formula_reduced": "LiNb(TeO4)3",
"formula_anonymous": "ABC3D12",
"energy_above_hull": 2.706633805882353,
"spacegroup": 3
},
{
"id": "jvasp-44528",
"created_at": "2022-09-04T14:35:45.758502Z",
"updated_at": "2022-09-04T14:35:45.758519Z",
"structure_string": "Li2 Co3 Te1 O8\n1.0\n5.930991 0.081872 0.057892\n3.036399 5.095453 0.057892\n3.036399 1.753066 4.784742\nLi Co Te O\n2 3 1 8\ndirect\n0.131104 0.131104 0.131104 Li\n0.868897 0.868896 0.868895 Li\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 -0.000000 Co\n0.500000 0.500000 0.499999 Te\n0.268484 0.268484 0.268484 O\n0.259099 0.259099 0.717957 O\n0.259099 0.717957 0.259099 O\n0.717957 0.259099 0.259099 O\n0.282043 0.740901 0.740900 O\n0.740901 0.282043 0.740900 O\n0.740902 0.740901 0.282042 O\n0.731517 0.731516 0.731515 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Co",
"Te",
"O"
],
"chemical_system": "Co-Li-O-Te",
"density": 5.210089778514496,
"density_atomic": 0.09842826944496363,
"volume": 142.23555975276116,
"volume_molar": 6.118304013632275,
"formula_full": "Li2 Co3 Te1 O8",
"formula_reduced": "Li2Co3TeO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.675291319047618,
"spacegroup": 166
},
{
"id": "jvasp-88374",
"created_at": "2022-09-04T14:36:02.577122Z",
"updated_at": "2022-09-04T14:36:02.577142Z",
"structure_string": "Ba2 Ca1 B6 O12\n1.0\n6.204879 -0.043225 3.558298\n2.041001 5.859753 3.558298\n-0.061279 -0.043225 7.152499\nBa Ca B O\n2 1 6 12\ndirect\n0.210605 0.210604 0.210605 Ba\n0.789395 0.789393 0.789396 Ba\n0.000000 0.000000 0.000000 Ca\n0.631357 0.756551 0.366381 B\n0.366380 0.631355 0.756554 B\n0.368644 0.243446 0.633620 B\n0.633620 0.368643 0.243448 B\n0.243447 0.633619 0.368644 B\n0.756553 0.366379 0.631357 B\n0.202979 0.457225 0.578474 O\n0.578474 0.202978 0.457226 O\n0.457226 0.578472 0.202979 O\n0.542775 0.421525 0.797022 O\n0.421527 0.797020 0.542775 O\n0.797022 0.542773 0.421528 O\n0.336786 0.086447 0.837578 O\n0.837578 0.336785 0.086449 O\n0.663215 0.913551 0.162423 O\n0.162423 0.663213 0.913553 O\n0.913552 0.162421 0.663215 O\n0.086448 0.837577 0.336786 O\n",
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"elements": [
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],
"chemical_system": "B-Ba-Ca-O",
"density": 3.614198227805288,
"density_atomic": 0.079964446570529,
"volume": 262.61671155915406,
"volume_molar": 7.531022871131166,
"formula_full": "Ba2 Ca1 B6 O12",
"formula_reduced": "Ba2Ca(BO2)6",
"formula_anonymous": "AB2C6D12",
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"spacegroup": 148
}
]
}