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{
"id": "jvasp-46833",
"created_at": "2022-09-04T14:38:31.689159Z",
"updated_at": "2022-09-04T14:38:31.689180Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n0.000000 6.007370 0.000075\n4.777976 0.000000 0.000000\n0.000000 -0.001973 -10.126922\nLi V Si O\n4 4 4 16\ndirect\n0.006429 0.727087 0.784505 Li\n0.006429 0.272913 0.284505 Li\n0.506637 0.227100 0.715493 Li\n0.506636 0.772901 0.215493 Li\n0.256528 0.750012 0.499999 V\n0.256528 0.249989 0.999999 V\n0.756530 0.249989 -0.000001 V\n0.756530 0.750011 0.499998 V\n0.006571 0.828915 0.093617 Si\n0.006571 0.171086 0.593616 Si\n0.506487 0.328935 0.406383 Si\n0.506487 0.671065 0.906383 Si\n0.232848 0.975017 0.152466 O\n0.506511 0.984022 0.415669 O\n0.506511 0.015979 0.915669 O\n0.232848 0.024984 0.652466 O\n0.780365 0.024955 0.652493 O\n0.006501 0.014140 0.442193 O\n0.506557 0.485884 0.557806 O\n0.280210 0.524965 0.847533 O\n0.732692 0.475063 0.347504 O\n0.006547 0.484000 0.084331 O\n0.006547 0.516001 0.584331 O\n0.732692 0.524938 0.847504 O\n0.780365 0.975046 0.152493 O\n0.506557 0.514117 0.057806 O\n0.280210 0.475035 0.347533 O\n0.006501 0.985860 0.942193 O\n",
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{
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"structure_string": "Li2 V2 Co2 O8\n1.0\n4.928550 -0.210895 -2.904454\n-1.647691 4.643355 -2.914670\n0.065844 0.210895 5.720325\nLi V Co O\n2 2 2 8\ndirect\n0.372226 0.122226 0.250000 Li\n0.627773 0.877773 0.750000 Li\n-0.000000 0.500000 0.500000 V\n0.500000 0.499999 -0.000000 V\n-0.000000 0.499999 -0.000000 Co\n-0.000000 0.000000 0.500001 Co\n0.212083 0.738657 0.473426 O\n0.765230 0.738656 0.026574 O\n0.758930 0.735400 0.476470 O\n0.758931 0.282461 0.023530 O\n0.241068 0.717538 0.976471 O\n0.241069 0.264599 0.523530 O\n0.234769 0.261343 0.973427 O\n0.787916 0.261342 0.526574 O\n",
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{
"id": "jvasp-112324",
"created_at": "2022-09-04T14:38:26.567456Z",
"updated_at": "2022-09-04T14:38:26.567490Z",
"structure_string": "Mg4 Fe4 B4 O16\n1.0\n3.003601 -0.000000 0.000000\n0.000000 9.085249 0.000000\n-0.000000 -0.000000 9.310361\nMg Fe B O\n4 4 4 16\ndirect\n0.250000 0.607734 0.178048 Mg\n0.750000 0.392266 0.821952 Mg\n0.750000 0.892266 0.678048 Mg\n0.250000 0.107734 0.321952 Mg\n0.250000 0.613444 0.555599 Fe\n0.750000 0.386557 0.444401 Fe\n0.750000 0.886557 0.055599 Fe\n0.250000 0.113444 0.944401 Fe\n0.250000 0.169323 0.634481 B\n0.750000 0.830677 0.365519 B\n0.750000 0.330677 0.134481 B\n0.250000 0.669323 0.865518 B\n0.750000 0.477088 0.125528 O\n0.250000 0.522912 0.874472 O\n0.250000 0.505032 0.384106 O\n0.750000 0.494968 0.615894 O\n0.750000 0.994968 0.884106 O\n0.250000 0.005032 0.115894 O\n0.250000 0.241950 0.765799 O\n0.750000 0.247069 0.004856 O\n0.750000 0.258050 0.265799 O\n0.250000 0.741950 0.734201 O\n0.250000 0.252931 0.504856 O\n0.750000 0.747069 0.495144 O\n0.750000 0.977088 0.374472 O\n0.250000 0.752931 -0.004856 O\n0.750000 0.758050 0.234201 O\n0.250000 0.022912 0.625528 O\n",
"nsites": 28,
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"volume": 254.0654414942886,
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},
{
"id": "jvasp-48086",
"created_at": "2022-09-04T14:38:29.515373Z",
"updated_at": "2022-09-04T14:38:29.515386Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n5.007176 0.000132 0.012442\n-0.000131 5.385507 0.000427\n-0.141160 -0.000530 6.254042\nLi Co Si O\n2 2 2 8\ndirect\n0.997910 0.664818 0.738128 Li\n0.497912 0.335183 0.238124 Li\n0.997930 0.171021 0.989221 Co\n0.497925 0.828979 0.489220 Co\n0.990662 0.671327 0.236579 Si\n0.490664 0.328674 0.736575 Si\n0.663245 0.666246 0.263499 O\n0.624998 0.213580 0.958420 O\n0.559683 0.166747 0.519402 O\n0.607469 0.613477 0.708089 O\n0.163247 0.333756 0.763499 O\n0.124997 0.786421 0.458424 O\n0.059685 0.833251 0.019407 O\n0.107470 0.386527 0.208091 O\n",
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{
"id": "jvasp-40732",
"created_at": "2022-09-04T14:38:31.677825Z",
"updated_at": "2022-09-04T14:38:31.677851Z",
"structure_string": "Li4 Mn4 Nb4 O16\n1.0\n5.924860 -0.000000 -0.000000\n0.000000 5.924860 -0.000000\n-0.000000 0.000000 8.493717\nLi Mn Nb O\n4 4 4 16\ndirect\n0.000000 0.244803 0.000000 Li\n0.000000 0.755197 0.500000 Li\n0.244803 0.000000 0.250000 Li\n0.755197 0.000000 0.750000 Li\n0.255434 0.500000 0.250000 Mn\n0.500000 0.255434 0.000000 Mn\n0.500000 0.744566 0.500000 Mn\n0.744566 0.500000 0.750000 Mn\n0.750674 0.750674 0.125000 Nb\n0.750674 0.249326 0.375000 Nb\n0.249326 0.750674 0.875000 Nb\n0.249326 0.249326 0.625000 Nb\n0.735284 0.978456 0.494968 O\n0.735284 0.021544 0.005032 O\n0.737202 0.496487 0.983314 O\n0.737202 0.503513 0.516687 O\n0.503513 0.737202 0.733314 O\n0.503513 0.262798 0.766687 O\n0.496487 0.737202 0.266687 O\n0.021544 0.735284 0.244968 O\n0.262798 0.503513 0.483314 O\n0.262798 0.496487 0.016687 O\n0.264716 0.978456 0.505032 O\n0.264716 0.021544 -0.005032 O\n0.978456 0.264716 0.744968 O\n0.021544 0.264716 0.255032 O\n0.496487 0.262798 0.233313 O\n0.978456 0.735284 0.755032 O\n",
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],
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"density_atomic": 0.09390831738646778,
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"formula_full": "Li4 Mn4 Nb4 O16",
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},
{
"id": "jvasp-108922",
"created_at": "2022-09-04T14:38:10.405006Z",
"updated_at": "2022-09-04T14:38:10.405037Z",
"structure_string": "Sr1 Sm1 Ni1 O4\n1.0\n3.624164 -0.016708 -5.561214\n-0.333815 3.608797 -5.561214\n0.015305 0.016708 6.637879\nSr Sm Ni O\n1 1 1 4\ndirect\n0.641490 0.641490 0.000001 Sr\n0.363047 0.363047 0.000001 Sm\n0.003717 0.003717 0.000000 Ni\n0.839771 0.839771 0.000001 O\n0.171562 0.171562 0.000000 O\n0.990205 0.490206 0.500000 O\n0.490206 0.990207 0.500002 O\n",
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"density_atomic": 0.08004089480933838,
"volume": 87.45529415524862,
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},
{
"id": "jvasp-44426",
"created_at": "2022-09-04T14:38:20.408040Z",
"updated_at": "2022-09-04T14:38:20.408060Z",
"structure_string": "Li4 Al4 Fe4 O16\n1.0\n5.678600 0.000000 -0.000000\n-0.000000 5.678600 -0.000000\n-0.000000 -0.000000 7.939215\nLi Al Fe O\n4 4 4 16\ndirect\n0.000000 0.234182 0.000000 Li\n0.000000 0.765818 0.500000 Li\n0.234182 0.000000 0.250000 Li\n0.765818 0.000000 0.750000 Li\n0.253887 0.253887 0.625000 Al\n0.253887 0.746113 0.875001 Al\n0.746113 0.253887 0.375000 Al\n0.746113 0.746113 0.125000 Al\n0.760945 0.500000 0.750000 Fe\n0.500000 0.760945 0.500000 Fe\n0.500000 0.239055 0.000000 Fe\n0.239055 0.500000 0.250000 Fe\n0.731941 0.986194 0.490224 O\n0.731941 0.013806 0.009776 O\n0.733878 0.489403 0.988308 O\n0.733878 0.510597 0.511693 O\n0.510597 0.733878 0.738308 O\n0.510597 0.266122 0.761693 O\n0.489403 0.733878 0.261693 O\n0.013806 0.731941 0.240224 O\n0.266122 0.510597 0.488308 O\n0.266122 0.489403 0.011693 O\n0.268059 0.986194 0.509776 O\n0.268059 0.013806 0.990225 O\n0.986194 0.268059 0.740224 O\n0.013806 0.268059 0.259776 O\n0.489403 0.266122 0.238307 O\n0.986194 0.731941 0.759777 O\n",
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"formula_full": "Li4 Al4 Fe4 O16",
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{
"id": "jvasp-86029",
"created_at": "2022-09-04T14:38:11.988557Z",
"updated_at": "2022-09-04T14:38:11.988580Z",
"structure_string": "Na2 Ca2 V2 O8\n1.0\n5.528233 0.017025 -0.000000\n-2.348746 5.004502 0.000000\n-0.000000 0.000000 7.130291\nNa Ca V O\n2 2 2 8\ndirect\n0.499999 0.499999 0.000000 Na\n0.499999 0.499999 0.500000 Na\n0.819206 0.180792 0.250000 Ca\n0.180792 0.819207 0.750000 Ca\n0.144891 0.855108 0.250000 V\n0.855107 0.144891 0.750000 V\n0.258839 0.199850 0.250000 O\n0.252518 0.747481 0.053675 O\n0.800149 0.741160 0.250000 O\n0.747480 0.252518 0.553675 O\n0.199849 0.258839 0.750000 O\n0.252518 0.747481 0.446325 O\n0.747480 0.252518 0.946325 O\n0.741159 0.800149 0.750000 O\n",
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"spacegroup": 63
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{
"id": "jvasp-117437",
"created_at": "2022-09-04T14:38:26.557026Z",
"updated_at": "2022-09-04T14:38:26.557046Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.336577 0.012699 0.575717\n-1.257972 5.889238 -1.489277\n-0.035470 -0.023436 9.081281\nLi Co P O\n4 4 4 16\ndirect\n0.636028 0.006646 0.240885 Li\n0.363979 0.993337 0.759110 Li\n0.189555 0.156466 0.423581 Li\n0.810466 0.843540 0.576410 Li\n0.850005 0.534820 0.277993 Co\n0.149995 0.465174 0.722006 Co\n0.278285 0.340808 0.093169 Co\n0.721715 0.659194 0.906829 Co\n0.679384 0.318748 0.573307 P\n0.320617 0.681252 0.426694 P\n0.804320 0.191116 0.948706 P\n0.195676 0.808886 0.051295 P\n0.800021 0.562270 0.668175 O\n0.199976 0.437733 0.331823 O\n0.404811 0.233073 0.636809 O\n0.595194 0.766922 0.363195 O\n0.872479 0.172943 0.587472 O\n0.127530 0.827063 0.412528 O\n0.693736 0.950189 0.859266 O\n0.608401 0.335175 0.936530 O\n0.151932 0.792065 0.881382 O\n0.848062 0.207933 0.118619 O\n0.077491 0.288013 0.886408 O\n0.922507 0.711991 0.113595 O\n0.654667 0.316943 0.404991 O\n0.391598 0.664832 0.063473 O\n0.306259 0.049815 0.140734 O\n0.345324 0.683050 0.595009 O\n",
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"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
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},
{
"id": "jvasp-108923",
"created_at": "2022-09-04T14:38:20.102447Z",
"updated_at": "2022-09-04T14:38:20.102467Z",
"structure_string": "Sr1 La1 Al1 O4\n1.0\n3.638187 0.009920 -5.775431\n-0.294905 3.626228 -5.775431\n-0.009121 -0.009920 6.825828\nSr La Al O\n1 1 1 4\ndirect\n0.642528 0.642528 0.000000 Sr\n0.358018 0.358018 0.000000 La\n0.005552 0.005552 0.000000 Al\n0.838868 0.838868 0.000000 O\n0.163368 0.163368 0.000000 O\n0.995834 0.495834 0.500001 O\n0.495833 0.995834 0.500000 O\n",
"nsites": 7,
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"elements": [
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"volume": 89.6565700431854,
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"formula_full": "Sr1 La1 Al1 O4",
"formula_reduced": "SrLaAlO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-48084",
"created_at": "2022-09-04T14:38:28.006608Z",
"updated_at": "2022-09-04T14:38:28.006639Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n4.962793 -0.000129 -0.003328\n0.000641 5.508068 0.000115\n0.038002 0.001573 6.061036\nLi Co Si O\n2 2 2 8\ndirect\n0.023075 0.338125 0.253845 Li\n0.523165 0.661871 0.753941 Li\n0.522963 0.171645 -0.000087 Co\n0.023035 0.828310 0.500048 Co\n0.018383 0.840067 0.003119 Si\n0.518362 0.159953 0.503005 Si\n0.149760 0.115652 0.023733 O\n0.687358 0.864101 0.984743 O\n0.089561 0.679496 0.226372 O\n0.633048 0.291715 0.276088 O\n0.187340 0.135875 0.484690 O\n0.649819 0.884374 0.523779 O\n0.589525 0.320523 0.726179 O\n0.133130 0.708290 0.776290 O\n",
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"volume": 165.6815476466311,
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"formula_full": "Li2 Co2 Si2 O8",
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{
"id": "jvasp-117438",
"created_at": "2022-09-04T14:38:27.465755Z",
"updated_at": "2022-09-04T14:38:27.465775Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.832641 -0.000017 0.000031\n0.000030 8.988364 -0.000045\n-0.000038 0.000004 6.198457\nLi Ni P O\n4 4 4 16\ndirect\n0.484337 0.160602 0.749998 Li\n0.984337 0.339400 0.250001 Li\n0.015663 0.660602 0.749999 Li\n0.515662 0.839399 0.250001 Li\n0.000001 0.000000 0.500000 Ni\n0.499996 0.499999 0.500000 Ni\n0.000002 0.000000 0.000000 Ni\n0.499998 0.500000 -0.000000 Ni\n0.521866 0.820977 0.750001 P\n0.021862 0.679022 0.250000 P\n0.978133 0.320977 0.750001 P\n0.478138 0.179022 0.249999 P\n0.156187 0.619245 0.456618 O\n0.156188 0.619246 0.043380 O\n0.843806 0.380751 0.543384 O\n0.843807 0.380751 0.956619 O\n0.343813 0.119246 0.456616 O\n0.343815 0.119246 0.043380 O\n0.081227 0.853152 0.250000 O\n0.294297 0.362616 0.750000 O\n0.418772 0.353150 0.249999 O\n0.918774 0.146847 0.750000 O\n0.205701 0.862616 0.750000 O\n0.705696 0.637384 0.250000 O\n0.656194 0.880752 0.543382 O\n0.794302 0.137384 0.250000 O\n0.581224 0.646845 0.749999 O\n0.656195 0.880751 0.956620 O\n",
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"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.056998842857143,
"spacegroup": 62
}
]
}