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{
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{
"id": "mp-1176413",
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"structure_string": "Mn2 W2 O8\n1.0\n-2.911578 4.654833 0.000001\n-0.000001 0.000000 5.490504\n3.274486 5.285539 0.000000\nMn W O\n2 2 8\ndirect\n0.499993 0.499996 0.000006 Mn\n0.000001 0.999994 0.999999 Mn\n0.500001 0.250007 0.499999 W\n0.000001 0.750006 0.499999 W\n0.672449 0.250001 0.155105 O\n0.172450 0.749999 0.155105 O\n0.327552 0.250001 0.844894 O\n0.827550 0.749999 0.844894 O\n0.761067 0.000000 0.477869 O\n0.261068 0.499999 0.477869 O\n0.738933 0.500000 0.522131 O\n0.238934 0.999999 0.522130 O\n",
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{
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"structure_string": "Ba6 Ti6 O18\n1.0\n2.920333 -5.008701 0.000000\n2.920333 5.008701 0.000000\n0.000000 0.000000 14.142081\nBa Ti O\n6 6 18\ndirect\n0.348996 0.681647 0.403844 Ba\n0.681647 0.348996 0.596156 Ba\n0.651004 0.318353 0.903844 Ba\n0.999568 0.000432 0.250000 Ba\n0.000432 0.999568 0.750000 Ba\n0.318353 0.651004 0.096156 Ba\n0.358095 0.694397 0.654229 Ti\n0.694397 0.358095 0.345771 Ti\n0.970648 0.970648 0.000000 Ti\n0.305603 0.641905 0.845771 Ti\n0.029352 0.029352 0.500000 Ti\n0.641905 0.305603 0.154229 Ti\n0.166076 0.835726 0.919706 O\n0.836603 0.673765 0.080685 O\n0.518738 0.031640 0.246175 O\n0.832596 0.664673 0.419157 O\n0.835726 0.166076 0.080294 O\n0.163397 0.326235 0.580685 O\n0.664673 0.832596 0.580843 O\n0.968360 0.481262 0.253825 O\n0.479831 0.520169 0.750000 O\n0.164274 0.833924 0.580294 O\n0.335327 0.167404 0.080843 O\n0.520169 0.479831 0.250000 O\n0.673765 0.836603 0.919315 O\n0.833924 0.164274 0.419706 O\n0.326235 0.163397 0.419315 O\n0.481262 0.968360 0.746175 O\n0.031640 0.518738 0.753825 O\n0.167404 0.335327 0.919157 O\n",
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"elements": [
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"formula_full": "Ba6 Ti6 O18",
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"updated_at": "2021-11-28T01:34:24.290000Z",
"spacegroup": 20
},
{
"id": "mp-1025100",
"created_at": "2022-09-04T14:39:24.678390Z",
"structure_string": "La1 Ge5\n1.0\n-2.026120 3.171164 5.027820\n2.026120 -3.171164 5.027820\n2.026120 3.171164 -5.027820\nLa Ge\n1 5\ndirect\n0.000000 0.000000 0.000000 La\n0.469811 0.672073 0.797738 Ge\n0.530189 0.327927 0.202262 Ge\n0.125666 0.327927 0.797738 Ge\n0.874334 0.672073 0.202262 Ge\n0.500000 0.000000 0.500000 Ge\n",
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"energy": -29.81193223,
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"updated_at": "2021-11-28T01:34:44.445000Z",
"spacegroup": 71
},
{
"id": "mp-1977794",
"created_at": "2022-09-04T14:39:24.726895Z",
"structure_string": "Li8 Co10 Sn2 O24\n1.0\n2.544227 4.353005 -0.371525\n4.809839 -0.656728 9.819718\n7.684688 -4.351330 0.061493\nLi Co Sn O\n8 10 2 24\ndirect\n0.053806 0.747712 0.461835 Li\n0.543953 0.745337 0.963643 Li\n0.446831 0.252114 0.706012 Li\n0.951505 0.253794 0.211000 Li\n0.548434 0.746204 0.288994 Li\n0.053215 0.747893 0.793970 Li\n0.956104 0.254669 0.536368 Li\n0.446094 0.252271 0.038139 Li\n0.249681 0.500068 0.411974 Co\n0.747867 0.504169 0.917839 Co\n0.752154 0.495839 0.582180 Co\n0.250337 0.499935 0.087981 Co\n0.499904 0.999851 0.166915 Co\n0.999666 0.000297 0.666626 Co\n0.500351 0.999725 0.833357 Co\n0.000099 0.000126 0.333098 Co\n0.750006 0.500003 0.250013 Co\n0.249990 0.499991 0.749986 Co\n0.999301 0.000047 0.000029 Sn\n0.500663 0.999946 0.499965 Sn\n0.933293 0.605956 0.694930 O\n0.415653 0.604704 0.203974 O\n0.566706 0.394036 0.805068 O\n0.084333 0.395303 0.296011 O\n0.334062 0.106365 0.945819 O\n0.835469 0.106373 0.445512 O\n0.664535 0.893626 0.054478 O\n0.165939 0.893637 0.554182 O\n0.300295 0.106557 0.623638 O\n0.798950 0.106818 0.123672 O\n0.200143 0.893045 0.232737 O\n0.701007 0.893478 0.732259 O\n0.798998 0.106524 0.767741 O\n0.299857 0.106948 0.267259 O\n0.701052 0.893178 0.376329 O\n0.199708 0.893447 0.876352 O\n0.103037 0.389532 0.624634 O\n0.619861 0.395921 0.145130 O\n0.620591 0.392431 0.464291 O\n0.103294 0.395976 0.966379 O\n0.396715 0.604049 0.533639 O\n0.879459 0.607545 0.035744 O\n0.880121 0.604113 0.354897 O\n0.396964 0.610446 0.875400 O\n",
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"elements": [
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"O"
],
"chemical_system": "Co-Li-O-Sn",
"density": 4.760363421809632,
"density_atomic": 0.09961365991605704,
"volume": 441.7064892212388,
"volume_molar": 6.045496937944825,
"formula_full": "Li8 Co10 Sn2 O24",
"formula_reduced": "Li4Co5SnO12",
"formula_anonymous": "AB4C5D12",
"energy": -284.26612275,
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"updated_at": "2021-11-28T01:34:26.747000Z",
"spacegroup": 2
},
{
"id": "mp-1177174",
"created_at": "2022-09-04T14:39:24.726976Z",
"structure_string": "Li8 V18 O36\n1.0\n2.997806 0.000000 0.000000\n0.000000 8.886843 0.000000\n0.000000 0.000000 25.292559\nLi V O\n8 18 36\ndirect\n0.000000 0.183007 0.989468 Li\n0.000000 0.182853 0.201228 Li\n0.000000 0.317147 0.701228 Li\n0.000000 0.316993 0.489468 Li\n0.000000 0.683007 0.510532 Li\n0.000000 0.682853 0.298772 Li\n0.000000 0.817147 0.798772 Li\n0.000000 0.816993 0.010532 Li\n0.000000 0.000000 0.500000 V\n0.000000 0.988783 0.102783 V\n0.000000 0.027294 0.310790 V\n0.500000 0.150808 0.586262 V\n0.500000 0.136938 0.802824 V\n0.500000 0.363062 0.302824 V\n0.500000 0.349192 0.086262 V\n0.000000 0.472706 0.810790 V\n0.000000 0.511217 0.602783 V\n0.000000 0.500000 0.000000 V\n0.000000 0.488783 0.397217 V\n0.000000 0.527294 0.189210 V\n0.500000 0.650808 0.913738 V\n0.500000 0.636938 0.697176 V\n0.500000 0.863062 0.197176 V\n0.500000 0.849192 0.413738 V\n0.000000 0.972706 0.689210 V\n0.000000 0.011217 0.897217 V\n0.000000 0.998698 0.425083 O\n0.000000 0.001302 0.574917 O\n0.500000 0.068395 0.941249 O\n0.500000 0.048058 0.159594 O\n0.500000 0.102304 0.663422 O\n0.000000 0.081268 0.757670 O\n0.500000 0.150926 0.505174 O\n0.500000 0.160032 0.280339 O\n0.000000 0.190601 0.853361 O\n0.000000 0.193159 0.084633 O\n0.000000 0.306841 0.584633 O\n0.000000 0.309399 0.353361 O\n0.500000 0.339968 0.780339 O\n0.500000 0.349074 0.005174 O\n0.000000 0.418732 0.257670 O\n0.500000 0.397696 0.163422 O\n0.500000 0.451942 0.659594 O\n0.500000 0.431605 0.441249 O\n0.000000 0.498698 0.074917 O\n0.000000 0.501302 0.925083 O\n0.500000 0.568395 0.558751 O\n0.500000 0.548058 0.340406 O\n0.500000 0.602304 0.836578 O\n0.000000 0.581268 0.742330 O\n0.500000 0.650926 0.994826 O\n0.500000 0.660032 0.219661 O\n0.000000 0.690601 0.646639 O\n0.000000 0.693159 0.415367 O\n0.000000 0.806841 0.915367 O\n0.000000 0.809399 0.146639 O\n0.500000 0.839968 0.719661 O\n0.500000 0.849074 0.494826 O\n0.000000 0.918732 0.242330 O\n0.500000 0.897696 0.336578 O\n0.500000 0.951942 0.840406 O\n0.500000 0.931605 0.058751 O\n",
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"elements": [
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],
"chemical_system": "Li-O-V",
"density": 3.815956659546889,
"density_atomic": 0.09201272347228008,
"volume": 673.8198551277338,
"volume_molar": 6.544900023325841,
"formula_full": "Li8 V18 O36",
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"energy": -507.9616474299999,
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"updated_at": "2021-11-28T01:34:32.595000Z",
"spacegroup": 55
},
{
"id": "mp-558695",
"created_at": "2022-09-04T14:39:24.731728Z",
"structure_string": "Ba16 Mn16 Si16 O72\n1.0\n8.722921 0.000000 0.000000\n0.000000 10.927653 0.000000\n0.000000 0.000000 18.608460\nBa Mn Si O\n16 16 16 72\ndirect\n0.262427 0.494707 0.005936 Ba\n0.262427 0.005293 0.505936 Ba\n0.762427 0.494707 0.494064 Ba\n0.244222 0.291870 0.240923 Ba\n0.737573 0.505293 0.994064 Ba\n0.744222 0.291870 0.259077 Ba\n0.244222 0.208130 0.740923 Ba\n0.755778 0.708130 0.759077 Ba\n0.755778 0.791870 0.259077 Ba\n0.255778 0.708130 0.740923 Ba\n0.237573 0.505293 0.505936 Ba\n0.762427 0.005293 0.994064 Ba\n0.255778 0.791870 0.240923 Ba\n0.737573 0.994707 0.494064 Ba\n0.744222 0.208130 0.759077 Ba\n0.237573 0.994707 0.005936 Ba\n0.468077 0.462101 0.655135 Mn\n0.031923 0.537899 0.155135 Mn\n0.968077 0.462101 0.844865 Mn\n0.531923 0.962101 0.844865 Mn\n0.031923 0.962101 0.655135 Mn\n0.460410 0.764629 0.417713 Mn\n0.039590 0.264629 0.417713 Mn\n0.460410 0.735371 0.917713 Mn\n0.039590 0.235371 0.917713 Mn\n0.539590 0.235371 0.582287 Mn\n0.960410 0.735371 0.582287 Mn\n0.968077 0.037899 0.344865 Mn\n0.468077 0.037899 0.155135 Mn\n0.539590 0.264629 0.082287 Mn\n0.960410 0.764629 0.082287 Mn\n0.531923 0.537899 0.344865 Mn\n0.046498 0.762613 0.408966 Si\n0.047230 0.031691 0.170815 Si\n0.953502 0.262613 0.091034 Si\n0.952770 0.968309 0.829185 Si\n0.452770 0.968309 0.670815 Si\n0.953502 0.237387 0.591034 Si\n0.047230 0.468309 0.670815 Si\n0.452770 0.531691 0.170815 Si\n0.547230 0.468309 0.829185 Si\n0.453502 0.262613 0.408966 Si\n0.547230 0.031691 0.329185 Si\n0.046498 0.737387 0.908966 Si\n0.453502 0.237387 0.908966 Si\n0.546498 0.762613 0.091034 Si\n0.952770 0.531691 0.329185 Si\n0.546498 0.737387 0.591034 Si\n0.983028 0.795661 0.678835 O\n0.554847 0.840024 0.659383 O\n0.279191 0.313147 0.415585 O\n0.272429 0.930260 0.667341 O\n0.502503 0.531521 0.751772 O\n0.002503 0.968479 0.248228 O\n0.424597 0.869676 0.116509 O\n0.497497 0.468479 0.248228 O\n0.924597 0.869676 0.383491 O\n0.016972 0.204339 0.321165 O\n0.008206 0.936888 0.105226 O\n0.227571 0.069740 0.167341 O\n0.502503 0.968479 0.251772 O\n0.924597 0.630324 0.883491 O\n0.445153 0.159976 0.340617 O\n0.008587 0.403434 0.940096 O\n0.227571 0.430260 0.667341 O\n0.002503 0.531521 0.748228 O\n0.997497 0.031521 0.751772 O\n0.491794 0.063112 0.605226 O\n0.991413 0.596566 0.059904 O\n0.945153 0.340024 0.659383 O\n0.491413 0.903434 0.940096 O\n0.727571 0.430260 0.832659 O\n0.508587 0.096566 0.059904 O\n0.008587 0.096566 0.440096 O\n0.497497 0.031521 0.748228 O\n0.727571 0.069740 0.332659 O\n0.983028 0.704339 0.178835 O\n0.575403 0.369676 0.383491 O\n0.508206 0.936888 0.394774 O\n0.016972 0.295661 0.821165 O\n0.487273 0.686337 0.020071 O\n0.075403 0.369676 0.116509 O\n0.424597 0.630324 0.616509 O\n0.575403 0.130324 0.883491 O\n0.991413 0.903434 0.559904 O\n0.512727 0.313663 0.979929 O\n0.508206 0.563112 0.894774 O\n0.008206 0.563112 0.605226 O\n0.012727 0.186337 0.020071 O\n0.779191 0.186853 0.584415 O\n0.987273 0.813663 0.979929 O\n0.991794 0.436888 0.394774 O\n0.516972 0.204339 0.178835 O\n0.012727 0.313663 0.520071 O\n0.220809 0.813147 0.415585 O\n0.997497 0.468479 0.251772 O\n0.483028 0.704339 0.321165 O\n0.272429 0.569740 0.167341 O\n0.075403 0.130324 0.616509 O\n0.483028 0.795661 0.821165 O\n0.554847 0.659976 0.159383 O\n0.516972 0.295661 0.678835 O\n0.054847 0.840024 0.840617 O\n0.720809 0.686853 0.584415 O\n0.220809 0.686853 0.915585 O\n0.491794 0.436888 0.105226 O\n0.487273 0.813663 0.520071 O\n0.720809 0.813147 0.084415 O\n0.991794 0.063112 0.894774 O\n0.987273 0.686337 0.479929 O\n0.279191 0.186853 0.915585 O\n0.772429 0.930260 0.832659 O\n0.772429 0.569740 0.332659 O\n0.779191 0.313147 0.084415 O\n0.945153 0.159976 0.159383 O\n0.491413 0.596566 0.440096 O\n0.445153 0.340024 0.840617 O\n0.054847 0.659976 0.340617 O\n0.508587 0.403434 0.559904 O\n0.512727 0.186337 0.479929 O\n",
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"volume": 1773.778017435521,
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"formula_full": "Ba16 Mn16 Si16 O72",
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"energy": -973.30667907,
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"spacegroup": 61
},
{
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"structure_string": "In2 P6 O18\n1.0\n0.029252 -0.073121 -7.442944\n-8.783739 0.014458 0.034016\n-4.405113 7.338277 0.092213\nIn P O\n2 6 18\ndirect\n0.507702 0.334643 0.329946 In\n0.006341 0.670511 0.661466 In\n0.706592 0.680523 0.977218 P\n0.696149 0.345223 0.686973 P\n0.664923 0.933001 0.406916 P\n0.196673 0.316459 0.024830 P\n0.160752 0.590368 0.333979 P\n0.197160 0.024273 0.658647 P\n0.674222 0.482351 0.094020 O\n0.678980 0.404071 0.487293 O\n0.680884 0.111420 0.392708 O\n0.178154 0.515529 0.896053 O\n0.173808 0.599676 0.504747 O\n0.175998 0.899815 0.586959 O\n0.821490 0.734899 0.813962 O\n0.826414 0.450982 0.728261 O\n0.842988 0.844308 0.426556 O\n0.332003 0.264166 0.175848 O\n0.334708 0.556172 0.272368 O\n0.319301 0.180191 0.550918 O\n0.612242 0.811714 0.002674 O\n0.592150 0.197979 0.828831 O\n0.091621 0.184052 0.007365 O\n0.100941 0.000372 0.817308 O\n0.493434 0.850877 0.404676 O\n0.989373 0.607424 0.237477 O\n",
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