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{
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"structure_string": "Mg8 Si12\n1.0\n3.558914 0.000000 0.000000\n1.778760 5.922048 0.000000\n1.768244 1.538102 18.092522\nMg Si\n8 12\ndirect\n0.182795 0.843513 0.799459 Mg\n0.330577 0.098569 0.246197 Mg\n0.997286 0.074691 0.943371 Mg\n0.604656 0.740668 0.054290 Mg\n0.603412 0.573390 0.232160 Mg\n0.902093 0.501871 0.710522 Mg\n0.408826 0.717834 0.426144 Mg\n0.038679 0.289717 0.561726 Mg\n0.226014 0.612911 0.942771 Si\n0.347650 0.287518 0.034610 Si\n0.829585 0.490198 0.859409 Si\n0.811108 0.275575 0.120918 Si\n0.736729 0.171623 0.356725 Si\n0.598811 0.125644 0.688800 Si\n0.683135 0.062832 0.483092 Si\n0.870841 0.735022 0.564406 Si\n0.103619 0.444913 0.349414 Si\n0.256999 0.858373 0.650726 Si\n0.484406 0.216297 0.818247 Si\n0.982581 0.878790 0.157125 Si\n",
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{
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"formula_full": "Zn2 Ni3 O8",
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"updated_at": "2021-11-28T01:38:26.044000Z",
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},
{
"id": "mp-1274281",
"created_at": "2022-09-04T14:48:04.831166Z",
"structure_string": "Li3 Co2 Ni1 O6\n1.0\n5.822200 -2.696027 0.109167\n0.011162 -1.544342 2.565482\n-3.491127 -4.089568 -2.557276\nLi Co Ni O\n3 2 1 6\ndirect\n0.003773 0.996774 0.496420 Li\n0.332781 0.333341 0.831753 Li\n0.661936 0.667258 0.167167 Li\n0.998165 0.005942 0.998382 Co\n0.666059 0.659099 0.663699 Co\n0.332248 0.332412 0.330666 Ni\n0.016525 0.497170 0.243484 O\n0.348048 0.801668 0.569282 O\n0.678584 0.158024 0.911632 O\n0.316634 0.862487 0.092381 O\n0.647848 0.167673 0.418640 O\n0.986172 0.506873 0.750885 O\n",
"nsites": 12,
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"elements": [
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"O"
],
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"density": 4.529484216530731,
"density_atomic": 0.11157106895648379,
"volume": 107.55476408207916,
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"formula_full": "Li3 Co2 Ni1 O6",
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"formula_anonymous": "AB2C3D6",
"energy": -74.46384671999999,
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{
"id": "mp-26223",
"created_at": "2022-09-04T14:48:04.616844Z",
"structure_string": "Li16 Cu4 P8 O32\n1.0\n10.372301 0.000000 0.000000\n0.000000 8.175349 0.000000\n0.000000 2.338797 7.935500\nLi Cu P O\n16 4 8 32\ndirect\n0.664037 0.095199 0.404073 Li\n0.335963 0.904801 0.595927 Li\n0.835543 0.830093 0.667527 Li\n0.574219 0.769086 0.482536 Li\n0.648077 0.852752 0.146156 Li\n0.164457 0.169907 0.332473 Li\n0.425781 0.230914 0.517464 Li\n0.351923 0.147248 0.853844 Li\n0.851923 0.352752 0.146156 Li\n0.925781 0.269086 0.482536 Li\n0.664457 0.330093 0.667527 Li\n0.164037 0.404801 0.595927 Li\n0.835963 0.595199 0.404073 Li\n0.335543 0.669907 0.332473 Li\n0.074219 0.730914 0.517464 Li\n0.148077 0.647248 0.853844 Li\n0.143338 0.926731 0.086135 Cu\n0.643338 0.573269 0.913865 Cu\n0.356662 0.426731 0.086135 Cu\n0.856662 0.073269 0.913865 Cu\n0.090359 0.545880 0.226470 P\n0.909641 0.454120 0.773530 P\n0.405642 0.527384 0.701973 P\n0.905642 0.972616 0.298027 P\n0.409641 0.045880 0.226470 P\n0.094358 0.027384 0.701973 P\n0.590359 0.954120 0.773530 P\n0.594358 0.472616 0.298027 P\n0.328645 0.904573 0.181330 O\n0.589980 0.797716 0.935510 O\n0.653930 0.902813 0.624512 O\n0.947061 0.997621 0.742669 O\n0.052939 0.002379 0.257331 O\n0.346070 0.097187 0.375488 O\n0.410020 0.202284 0.064490 O\n0.452172 0.021057 0.723271 O\n0.850334 0.129753 0.342647 O\n0.171521 0.055726 0.854270 O\n0.671355 0.095427 0.818670 O\n0.149666 0.870247 0.657353 O\n0.606462 0.308022 0.446318 O\n0.171355 0.404573 0.181330 O\n0.671521 0.444274 0.145730 O\n0.350334 0.370247 0.657353 O\n0.952172 0.478943 0.276729 O\n0.910020 0.297716 0.935510 O\n0.447061 0.502379 0.257331 O\n0.846070 0.402813 0.624512 O\n0.153930 0.597187 0.375488 O\n0.552939 0.497621 0.742669 O\n0.089980 0.702284 0.064490 O\n0.047828 0.521057 0.723271 O\n0.649666 0.629753 0.342647 O\n0.328479 0.555726 0.854270 O\n0.828645 0.595427 0.818670 O\n0.393538 0.691978 0.553682 O\n0.893538 0.808022 0.446318 O\n0.106462 0.191978 0.553682 O\n0.828479 0.944274 0.145730 O\n0.547828 0.978943 0.276729 O\n",
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"elements": [
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],
"chemical_system": "Cu-Li-O-P",
"density": 2.776195956939306,
"density_atomic": 0.08916523152932558,
"volume": 672.9080267151729,
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"formula_full": "Li16 Cu4 P8 O32",
"formula_reduced": "Li4Cu(PO4)2",
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"energy": -398.40128181,
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"updated_at": "2021-11-28T01:38:28.160000Z",
"spacegroup": 14
},
{
"id": "mp-1093803",
"created_at": "2022-09-04T14:48:04.619068Z",
"structure_string": "Ti2 Mo1 Ru1\n1.0\n-4.375652 5.340793 7.713705\n4.375652 -5.340793 7.713705\n4.375652 5.340793 -7.713705\nTi Mo Ru\n2 1 1\ndirect\n0.000000 0.256593 0.256593 Ti\n0.000000 0.743407 0.743407 Ti\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.500000 Ru\n",
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"elements": [
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"density": 0.6741640071759089,
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"formula_full": "Ti2 Mo1 Ru1",
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"spacegroup": 71
},
{
"id": "mp-673144",
"created_at": "2022-09-04T14:48:04.621080Z",
"structure_string": "Li4 Sn4 P8 O28\n1.0\n6.454617 3.559790 0.000000\n-6.454617 3.559790 0.000000\n0.000000 0.096510 12.494101\nLi Sn P O\n4 4 8 28\ndirect\n0.258320 0.717211 0.010528 Li\n0.292013 0.720059 0.746290 Li\n0.720059 0.292013 0.246290 Li\n0.717211 0.258320 0.510528 Li\n0.343492 0.342134 0.621685 Sn\n0.342134 0.343492 0.121685 Sn\n0.645488 0.626050 0.876803 Sn\n0.626050 0.645488 0.376803 Sn\n0.100489 0.342084 0.353722 P\n0.921950 0.732679 0.112333 P\n0.903295 0.659882 0.647025 P\n0.659882 0.903295 0.147025 P\n0.268250 0.070717 0.387918 P\n0.070717 0.268250 0.887918 P\n0.732679 0.921950 0.612333 P\n0.342084 0.100489 0.853722 P\n0.246202 0.443716 0.808829 O\n0.107318 0.671228 0.624466 O\n0.506931 0.707369 0.073937 O\n0.840488 0.605091 0.767219 O\n0.110161 0.068203 0.879905 O\n0.563339 0.756257 0.693189 O\n0.368480 0.141573 0.501186 O\n0.154453 0.812538 0.125660 O\n0.756257 0.563339 0.193189 O\n0.068203 0.110161 0.379905 O\n0.391826 0.154701 0.733762 O\n0.671228 0.107318 0.124466 O\n0.707369 0.506931 0.573937 O\n0.605091 0.840488 0.267219 O\n0.856458 0.653839 0.995292 O\n0.141573 0.368480 0.001186 O\n0.839957 0.171362 0.863600 O\n0.154701 0.391826 0.233762 O\n0.812538 0.154453 0.625660 O\n0.497713 0.298964 0.924116 O\n0.325264 0.893253 0.881323 O\n0.653839 0.856458 0.495292 O\n0.298964 0.497713 0.424116 O\n0.938646 0.896165 0.626441 O\n0.896165 0.938646 0.126441 O\n0.893253 0.325264 0.381323 O\n0.171362 0.839957 0.363600 O\n0.443716 0.246202 0.308829 O\n",
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{
"id": "mp-1199704",
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"structure_string": "Na4 Pr4 P8 H16 C4 O28\n1.0\n0.001736 0.000000 6.768181\n6.889403 0.000000 -0.102923\n0.000000 15.955218 0.000000\nNa Pr P H C O\n4 4 8 16 4 28\ndirect\n0.146482 0.715378 0.489665 Na\n0.353518 0.284622 0.989665 Na\n0.853518 0.284622 0.510335 Na\n0.646482 0.715378 0.010335 Na\n0.595384 0.839244 0.605149 Pr\n0.904616 0.160756 0.105149 Pr\n0.404616 0.160756 0.394851 Pr\n0.095384 0.839244 0.894851 Pr\n0.645368 0.670122 0.419028 P\n0.854632 0.329878 0.919028 P\n0.354632 0.329878 0.580972 P\n0.145368 0.670122 0.080972 P\n0.098092 0.002915 0.660606 P\n0.401908 0.997085 0.160606 P\n0.901908 0.997085 0.339394 P\n0.598092 0.002915 0.839394 P\n0.934597 0.695858 0.713373 H\n0.565403 0.304142 0.213373 H\n0.065403 0.304142 0.286627 H\n0.434597 0.695858 0.786627 H\n0.898038 0.517361 0.652193 H\n0.601962 0.482639 0.152193 H\n0.101962 0.482639 0.347807 H\n0.398038 0.517361 0.847807 H\n0.864542 0.654370 0.299800 H\n0.635458 0.345629 0.799800 H\n0.135458 0.345629 0.700200 H\n0.364542 0.654370 0.200200 H\n0.653754 0.792555 0.279269 H\n0.846246 0.207445 0.779269 H\n0.346246 0.207445 0.720731 H\n0.153754 0.792555 0.220731 H\n0.769472 0.767072 0.326202 C\n0.730528 0.232928 0.826202 C\n0.230528 0.232928 0.673798 C\n0.269472 0.767072 0.173798 C\n0.235492 0.872320 0.609635 O\n0.264508 0.127680 0.109635 O\n0.764508 0.127680 0.390365 O\n0.735492 0.872320 0.890365 O\n0.901654 0.040233 0.614048 O\n0.598346 0.959767 0.114048 O\n0.098346 0.959767 0.385952 O\n0.401654 0.040233 0.885952 O\n0.491421 0.822563 0.449524 O\n0.008579 0.177437 0.949524 O\n0.508579 0.177437 0.550476 O\n0.991421 0.822563 0.050476 O\n0.798624 0.646314 0.490774 O\n0.701376 0.353686 0.990774 O\n0.201376 0.353686 0.509226 O\n0.298624 0.646314 0.009226 O\n0.545212 0.480602 0.393035 O\n0.954788 0.519398 0.893035 O\n0.454788 0.519398 0.606965 O\n0.045212 0.480602 0.106965 O\n0.831123 0.615631 0.685023 O\n0.668877 0.384369 0.185023 O\n0.168877 0.384369 0.314977 O\n0.331123 0.615631 0.814977 O\n0.056256 0.916224 0.748577 O\n0.443744 0.083776 0.248577 O\n0.943744 0.083776 0.251423 O\n0.556256 0.916224 0.751423 O\n",
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"formula_full": "Na4 Pr4 P8 H16 C4 O28",
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{
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"structure_string": "Sr10 As6 Cl2 O24\n1.0\n5.227561 -9.054401 0.000000\n5.227561 9.054401 0.000000\n0.000000 0.000000 7.300655\nSr As Cl O\n10 6 2 24\ndirect\n0.333333 0.666667 0.002416 Sr\n0.246908 0.256577 0.750000 Sr\n0.333333 0.666667 0.497584 Sr\n0.743423 0.990330 0.750000 Sr\n0.009670 0.753092 0.750000 Sr\n0.666667 0.333333 0.997584 Sr\n0.666667 0.333333 0.502416 Sr\n0.990330 0.246908 0.250000 Sr\n0.753092 0.743423 0.250000 Sr\n0.256577 0.009670 0.250000 Sr\n0.030890 0.408016 0.750000 As\n0.969110 0.591984 0.250000 As\n0.591984 0.622873 0.750000 As\n0.622873 0.030890 0.250000 As\n0.408016 0.377127 0.250000 As\n0.377127 0.969110 0.750000 As\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.156421 0.661226 0.250000 O\n0.470000 0.870549 0.750000 O\n0.091324 0.353308 0.937868 O\n0.599451 0.470000 0.250000 O\n0.504805 0.843579 0.250000 O\n0.738016 0.091324 0.062132 O\n0.129451 0.599451 0.750000 O\n0.353308 0.261984 0.062132 O\n0.843579 0.338774 0.750000 O\n0.400549 0.530000 0.750000 O\n0.261984 0.908676 0.937868 O\n0.738016 0.091324 0.437868 O\n0.908676 0.646692 0.437868 O\n0.261984 0.908676 0.562132 O\n0.353308 0.261984 0.437868 O\n0.530000 0.129451 0.250000 O\n0.646692 0.738016 0.562132 O\n0.338774 0.495195 0.250000 O\n0.646692 0.738016 0.937868 O\n0.495195 0.156421 0.750000 O\n0.091324 0.353308 0.562132 O\n0.661226 0.504805 0.750000 O\n0.908676 0.646692 0.062132 O\n0.870549 0.400549 0.250000 O\n",
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{
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}