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{
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"structure_string": "Sn1 H24 C13 O6\n1.0\n5.032208 0.042799 -0.395730\n-2.876671 7.515382 -3.052561\n-0.141134 -0.078296 9.601137\nSn H C O\n1 24 13 6\ndirect\n0.005842 0.586833 0.161055 Sn\n0.863424 0.364105 0.554710 H\n0.019525 0.769302 0.011864 H\n0.852177 0.346736 0.731886 H\n0.515845 0.011277 0.565353 H\n0.887482 0.075338 0.580164 H\n0.812817 0.112639 0.327997 H\n0.437091 0.015492 0.310295 H\n0.982658 0.795365 0.555456 H\n0.918553 0.006967 0.793903 H\n0.562112 0.539345 0.474647 H\n0.478747 0.719257 0.594545 H\n0.120284 0.543976 0.397203 H\n0.329377 0.259526 0.678725 H\n0.041811 0.663277 0.650629 H\n0.433741 0.897114 0.784937 H\n0.410082 0.101788 0.800558 H\n0.932382 0.867305 0.886806 H\n0.144311 0.139396 0.123943 H\n0.497750 0.275845 0.232975 H\n0.712136 0.142107 0.030439 H\n0.320427 0.271088 0.498169 H\n0.455363 0.965518 0.052193 H\n0.650741 0.584632 0.803055 H\n0.298920 0.541420 0.722172 H\n0.343197 0.996986 0.843959 C\n0.498236 0.527861 0.692546 C\n0.361397 0.206605 0.116718 C\n0.015400 0.909527 0.798779 C\n0.482892 0.074593 0.014402 C\n0.452501 0.328486 0.615463 C\n0.695400 0.093850 0.536038 C\n0.919828 0.748342 0.644547 C\n0.648241 0.023238 0.359621 C\n0.731395 0.291566 0.612733 C\n0.665235 0.839969 0.298594 C\n0.353561 0.347905 0.060554 C\n0.602047 0.632988 0.594630 C\n0.906483 0.827950 0.274290 O\n0.114479 0.684821 0.008326 O\n0.943245 0.488631 0.318994 O\n0.576768 0.447151 0.038252 O\n0.112669 0.363085 0.029986 O\n0.453386 0.704595 0.283535 O\n",
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{
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"structure_string": "Li3 Ni3 Te1 O8\n1.0\n5.149360 -0.021944 2.968558\n1.704833 4.859005 2.968558\n-0.031095 -0.021944 5.943675\nLi Ni Te O\n3 3 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n-0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.499999 0.500001 0.000000 Ni\n0.500000 0.000001 0.500000 Ni\n-0.000000 0.500001 0.500000 Ni\n0.000000 0.000000 0.000000 Te\n0.734572 0.734574 0.734572 O\n0.232474 0.232475 0.764987 O\n0.232473 0.764988 0.232474 O\n0.265428 0.265429 0.265428 O\n0.764987 0.232475 0.232474 O\n0.767526 0.767528 0.235013 O\n0.767526 0.235014 0.767526 O\n0.235013 0.767528 0.767527 O\n",
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{
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"updated_at": "2022-09-04T14:38:47.523774Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.825360 -0.092931 0.044396\n-1.247546 4.728656 -0.997175\n-0.201987 -0.115739 12.457146\nLi Mn Co O\n6 2 2 10\ndirect\n0.298560 0.597071 0.097782 Li\n0.900963 0.801781 0.296908 Li\n0.500855 0.001894 0.510110 Li\n0.099757 0.200246 0.708624 Li\n0.707571 0.415063 0.885771 Li\n0.392372 0.784327 0.793992 Li\n0.001176 0.002967 0.990877 Mn\n0.200479 0.400649 0.401327 Mn\n0.799568 0.598593 0.604288 Co\n0.599620 0.199382 0.200979 Co\n0.747434 0.494814 0.738356 O\n0.636077 0.272072 0.057163 O\n0.238404 0.476217 0.253548 O\n0.837420 0.673797 0.448568 O\n0.430488 0.859674 0.644434 O\n0.054615 0.109624 0.865360 O\n0.967458 0.935767 0.150310 O\n0.561580 0.123552 0.349481 O\n0.159310 0.318724 0.543187 O\n0.366269 0.733795 0.958936 O\n",
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{
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"structure_string": "Li4 Co2 B2 O8\n1.0\n4.994998 0.001243 0.000003\n0.157786 4.992506 -0.000003\n0.000002 -0.000002 6.010081\nLi Co B O\n4 2 2 8\ndirect\n0.325182 0.674820 0.500001 Li\n0.674820 0.325181 -0.000001 Li\n0.191181 0.191182 0.750000 Li\n0.808819 0.808818 0.250000 Li\n0.818017 0.818017 0.750000 Co\n0.181984 0.181984 0.250000 Co\n0.316906 0.683095 0.000000 B\n0.683095 0.316905 0.500000 B\n0.204649 0.806898 0.206029 O\n0.193104 0.795352 0.793971 O\n0.795351 0.193103 0.706028 O\n0.806897 0.204649 0.293971 O\n0.279652 0.387175 0.006894 O\n0.612825 0.720349 0.993106 O\n0.387175 0.279651 0.493106 O\n0.720349 0.612825 0.506894 O\n",
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{
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"structure_string": "Sn1 H16 C9 O4\n1.0\n4.545282 -0.042847 -0.678859\n-1.668449 6.608479 -1.023137\n-0.133470 0.207882 8.623417\nSn H C O\n1 16 9 4\ndirect\n0.200741 0.658651 0.381635 Sn\n0.002557 0.207637 0.963466 H\n0.939905 0.268979 0.394684 H\n0.629106 -0.010157 0.524358 H\n0.259667 0.044722 0.497862 H\n0.454916 0.033529 0.333520 H\n0.864382 0.048226 0.778103 H\n0.834175 0.325901 0.197675 H\n0.205089 0.284485 0.262661 H\n0.447433 0.230380 0.720933 H\n0.004104 0.349286 0.666196 H\n0.071674 0.536967 0.831011 H\n0.792638 0.738700 0.941464 H\n0.965947 0.933191 0.100708 H\n0.483648 0.074446 0.038024 H\n0.377474 0.900566 0.858380 H\n0.587308 0.387195 0.907163 H\n0.575068 0.988360 0.949627 C\n0.742344 0.847719 0.030920 C\n0.886728 0.438681 0.737788 C\n0.656410 0.299262 0.810215 C\n0.574118 0.731605 0.140760 C\n0.766970 0.570420 0.627465 C\n0.020063 0.343289 0.299022 C\n0.414227 0.973413 0.441729 C\n0.792170 0.134848 0.874731 C\n0.963893 0.705670 0.582886 O\n0.720670 0.686334 0.266432 O\n0.284870 0.687947 0.115772 O\n0.481533 0.541660 0.581698 O\n",
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{
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"structure_string": "Li7 Mn4 Co1 O12\n1.0\n4.744310 -0.020120 -1.605130\n-0.355502 5.571451 -1.053197\n-0.008434 -0.016689 7.512637\nLi Mn Co O\n7 4 1 12\ndirect\n0.489652 0.248967 0.991847 Li\n0.508976 0.580757 0.335625 Li\n0.493450 0.748936 0.997815 Li\n0.516322 0.091269 0.345391 Li\n0.500170 0.930416 0.667512 Li\n0.492625 0.401631 0.663580 Li\n-0.000244 0.167977 0.664315 Li\n0.999480 0.002137 -0.004021 Mn\n0.995631 0.664320 0.666012 Mn\n-0.001972 0.495744 0.994178 Mn\n0.004362 0.838139 0.341332 Mn\n0.002513 0.332458 0.336165 Co\n0.227412 0.946886 0.835479 O\n0.221901 0.289830 0.157244 O\n0.229169 0.470052 0.835224 O\n0.220917 0.788185 0.159927 O\n0.223520 0.624051 0.495713 O\n0.232423 0.116180 0.483160 O\n0.782076 0.546251 0.172656 O\n0.770877 0.863960 0.497844 O\n0.781414 0.041643 0.174541 O\n0.773620 0.389335 0.502088 O\n0.765383 0.211354 0.849309 O\n0.770338 0.709518 0.837071 O\n",
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{
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"structure_string": "La6 Be2 Ga2 S14\n1.0\n9.931650 -0.000000 0.000000\n-4.965825 8.601061 0.000000\n-0.000000 -0.000000 6.457078\nLa Be Ga S\n6 2 2 14\ndirect\n0.376552 0.211560 0.727154 La\n0.788440 0.164992 0.727154 La\n0.623448 0.788440 0.227154 La\n0.835008 0.623448 0.727154 La\n0.211560 0.835008 0.227154 La\n0.164992 0.376552 0.227154 La\n0.000000 0.000000 0.337770 Be\n0.000000 0.000000 -0.162230 Be\n0.333333 0.666667 0.649713 Ga\n0.666666 0.333333 0.149712 Ga\n0.129804 0.895937 0.810583 S\n0.895937 0.766132 0.310583 S\n0.766132 0.870195 0.810583 S\n0.104063 0.233868 0.810583 S\n0.529189 0.087650 0.008499 S\n0.558461 0.470811 0.008499 S\n0.666666 0.333333 0.504812 S\n0.912349 0.441539 0.008499 S\n0.441538 0.529189 0.508499 S\n0.087650 0.558461 0.508499 S\n0.233868 0.129805 0.310583 S\n0.333333 0.666667 0.004812 S\n0.470810 0.912349 0.508499 S\n0.870195 0.104063 0.310583 S\n",
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"structure_string": "Y1 Cu3 Sb4 O12\n1.0\n6.453046 0.000003 -2.281628\n-3.226467 5.588550 -2.281474\n-0.000118 -0.000014 6.844553\nY Cu Sb O\n1 3 4 12\ndirect\n0.999997 0.999996 0.999995 Y\n0.499997 0.999997 0.500001 Cu\n0.500000 0.500000 0.999997 Cu\n0.000003 0.500004 0.500001 Cu\n0.500001 0.000002 0.000002 Sb\n1.000000 0.000000 0.499999 Sb\n0.000000 0.500000 -0.000000 Sb\n0.499999 0.499999 0.499999 Sb\n0.706456 0.539283 0.832819 O\n0.167183 0.293532 0.460710 O\n0.539241 0.832797 0.706426 O\n0.706459 0.873633 0.167175 O\n0.126375 0.832812 0.293572 O\n0.167181 0.706474 0.873649 O\n0.293547 0.460718 0.167179 O\n0.832817 0.706472 0.539293 O\n0.873623 0.167185 0.706429 O\n0.832821 0.293532 0.126353 O\n0.460759 0.167201 0.293578 O\n0.293541 0.126366 0.832823 O\n",
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"structure_string": "Ba4 Bi1 Pb3 O12\n1.0\n4.352488 0.000000 0.000000\n0.000000 4.352488 0.000000\n-0.000000 -0.000000 17.440280\nBa Bi Pb O\n4 1 3 12\ndirect\n0.500000 0.500000 0.869680 Ba\n0.500000 0.500000 0.623118 Ba\n0.500000 0.500000 0.376882 Ba\n0.500000 0.500000 0.130320 Ba\n0.000000 0.000000 0.000000 Bi\n0.000000 0.000000 0.749082 Pb\n0.000000 0.000000 0.500000 Pb\n0.000000 0.000000 0.250918 Pb\n0.000000 0.000000 0.625444 O\n0.000000 0.000000 0.876256 O\n0.500000 -0.000000 -0.000000 O\n0.500000 -0.000000 0.246374 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n-0.000000 0.500000 0.246374 O\n0.000000 0.000000 0.374556 O\n-0.000000 0.500000 0.753626 O\n0.500000 -0.000000 0.753626 O\n0.000000 0.000000 0.123744 O\n",
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{
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"structure_string": "Sn2 H8 C4 F4\n1.0\n4.887620 0.058396 -0.364266\n-2.156957 5.543989 -1.900549\n0.177452 0.031094 6.216351\nSn H C F\n2 8 4 4\ndirect\n0.322813 0.526485 0.563939 Sn\n0.184552 0.995326 0.052736 Sn\n0.527788 0.700501 0.240342 H\n0.979558 0.821249 0.376293 H\n-0.020499 0.578560 0.135081 H\n0.527880 0.943213 0.481537 H\n0.532008 0.241388 0.703256 H\n-0.018890 0.042235 0.670942 H\n0.975344 0.280383 0.913350 H\n0.526297 0.479528 0.945695 H\n0.111326 0.756979 0.252207 C\n0.396039 0.764794 0.364432 C\n0.395377 0.339569 0.789186 C\n0.112007 0.182207 0.827455 C\n0.530178 0.891015 0.907281 F\n0.514136 0.299969 0.276326 F\n0.977163 0.630773 0.709367 F\n0.993253 0.221814 0.340322 F\n",
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{
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"structure_string": "Li4 Ni4 P4 O16\n1.0\n5.153806 -0.003352 -0.038404\n1.556284 7.321127 -0.440305\n-0.021774 -0.137452 8.024521\nLi Ni P O\n4 4 4 16\ndirect\n0.292979 0.185430 0.899278 Li\n0.310389 0.676477 0.576996 Li\n0.689611 0.323523 0.423004 Li\n0.707021 0.814571 0.100721 Li\n0.147181 0.943386 0.310694 Ni\n0.188060 0.458183 0.217285 Ni\n0.811940 0.541819 0.782715 Ni\n0.852819 0.056615 0.689306 Ni\n0.751642 0.718510 0.436027 P\n0.775265 0.212190 0.086013 P\n0.224736 0.787812 0.913987 P\n0.248359 0.281492 0.563973 P\n0.866997 0.648432 0.260191 O\n0.741131 0.554971 0.542511 O\n0.818019 0.036450 0.182417 O\n0.568673 0.361487 0.183150 O\n0.673884 0.173167 0.906576 O\n0.465909 0.825117 0.429550 O\n0.534091 0.174884 0.570449 O\n0.042562 0.279288 0.078919 O\n0.431328 0.638514 0.816849 O\n0.181981 0.963551 0.817582 O\n0.258869 0.445030 0.457489 O\n0.133003 0.351569 0.739808 O\n0.957437 0.720713 0.921081 O\n0.055050 0.163552 0.481738 O\n0.326116 0.826834 0.093424 O\n0.944950 0.836449 0.518262 O\n",
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"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.526384397119348,
"density_atomic": 0.09255874801342123,
"volume": 302.51057410521514,
"volume_molar": 6.506290209464345,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.065727414285714,
"spacegroup": 2
},
{
"id": "jvasp-57277",
"created_at": "2022-09-04T14:38:34.890657Z",
"updated_at": "2022-09-04T14:38:34.890674Z",
"structure_string": "Ca2 Mg2 Si4 O12\n1.0\n5.393403 0.149751 1.235097\n1.505519 6.819314 0.405220\n0.195362 -0.278579 6.986993\nCa Mg Si O\n2 2 4 12\ndirect\n0.750000 0.893603 0.106397 Ca\n0.250000 0.106396 0.893603 Ca\n0.250000 0.761640 0.238359 Mg\n0.749999 0.238359 0.761641 Mg\n0.295504 0.615035 0.780850 Si\n0.204495 0.219150 0.384965 Si\n0.704495 0.384964 0.219151 Si\n0.795504 0.780849 0.615036 Si\n0.609099 0.611520 0.160898 O\n0.444280 0.329273 0.365310 O\n0.890900 0.839102 0.388480 O\n0.816095 0.222485 0.032548 O\n0.109099 0.160897 0.611520 O\n0.944280 0.365310 0.329274 O\n0.316096 0.032547 0.222485 O\n0.555719 0.670726 0.634690 O\n0.683904 0.967452 0.777515 O\n0.390900 0.388479 0.839102 O\n0.183904 0.777514 0.967453 O\n0.055720 0.634689 0.670727 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Si",
"O"
],
"chemical_system": "Ca-Mg-O-Si",
"density": 2.8329955609770483,
"density_atomic": 0.07878395997677567,
"volume": 253.85878046617228,
"volume_molar": 7.64386654564614,
"formula_full": "Ca2 Mg2 Si4 O12",
"formula_reduced": "CaMg(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.022422767,
"spacegroup": 15
}
]
}