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{
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{
"id": "mp-1651230",
"created_at": "2022-09-04T14:45:20.669515Z",
"structure_string": "Li14 Co10 O24\n1.0\n0.012010 -0.013773 6.481199\n9.940163 -0.010875 -1.247509\n-0.748249 6.403132 0.764657\nLi Co O\n14 10 24\ndirect\n0.835148 0.253950 0.168831 Li\n0.832697 0.745910 0.165300 Li\n0.070624 0.127939 0.409724 Li\n0.072043 0.624808 0.414416 Li\n0.593386 0.375059 0.925633 Li\n0.591171 0.869942 0.923192 Li\n0.751470 0.126424 0.748514 Li\n0.752494 0.618136 0.758598 Li\n0.421410 0.128986 0.085192 Li\n0.424998 0.621519 0.080163 Li\n0.241116 0.379051 0.254071 Li\n0.248140 0.873798 0.246641 Li\n0.916787 0.375548 0.573192 Li\n0.918679 0.876333 0.582928 Li\n0.335569 0.002074 0.667054 Co\n0.330978 0.501934 0.667646 Co\n0.672966 0.998111 0.329665 Co\n0.667688 0.499270 0.332393 Co\n0.160965 0.749119 0.841279 Co\n0.998062 0.502829 0.003086 Co\n0.996292 0.000817 0.004820 Co\n0.508319 0.253766 0.483448 Co\n0.519001 0.748658 0.488681 Co\n0.150594 0.252634 0.839645 Co\n0.440614 0.183861 0.776384 O\n0.429390 0.681208 0.783137 O\n0.220977 0.327899 0.554848 O\n0.221884 0.812207 0.566953 O\n0.946893 0.446760 0.279163 O\n0.941437 0.945287 0.279985 O\n0.728408 0.049510 0.050451 O\n0.719491 0.555480 0.056764 O\n0.120714 0.169322 0.107124 O\n0.123241 0.682838 0.097114 O\n0.774351 0.173946 0.449722 O\n0.773100 0.678392 0.462331 O\n0.893979 0.321614 0.876026 O\n0.905234 0.819539 0.878441 O\n0.540563 0.319094 0.223447 O\n0.547480 0.825584 0.223556 O\n0.605702 0.442029 0.615411 O\n0.622408 0.937409 0.604786 O\n0.279907 0.444078 0.936638 O\n0.264877 0.930042 0.953477 O\n0.399954 0.058147 0.376739 O\n0.385415 0.559352 0.396695 O\n0.044744 0.061146 0.728997 O\n0.058637 0.568638 0.727698 O\n",
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"Co",
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],
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"volume": 412.65141966560486,
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"formula_full": "Li14 Co10 O24",
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},
{
"id": "mp-645701",
"created_at": "2022-09-04T14:45:24.246978Z",
"structure_string": "Er34 Te6 Ru12\n1.0\n-3.989130 0.000000 0.000000\n-0.006592 -16.263049 0.000000\n1.989686 1.914756 20.340808\nEr Te Ru\n34 6 12\ndirect\n0.727734 0.930857 0.458126 Er\n0.356835 0.078647 0.710951 Er\n0.731104 0.416486 0.461733 Er\n0.869014 0.902828 0.732377 Er\n0.815535 0.220183 0.630413 Er\n0.868936 0.401574 0.738876 Er\n0.184465 0.779817 0.369587 Er\n0.474878 0.163842 0.945756 Er\n0.557220 0.108943 0.115999 Er\n0.131064 0.598426 0.261124 Er\n0.556196 0.609973 0.115661 Er\n0.907773 0.228302 0.812737 Er\n0.525122 0.836158 0.054244 Er\n0.088906 0.266871 0.179646 Er\n0.362325 0.578181 0.722528 Er\n0.637675 0.421819 0.277472 Er\n0.643165 0.921353 0.289049 Er\n0.473703 0.666080 0.949483 Er\n0.695430 0.599726 0.391691 Er\n0.442780 0.891057 0.884001 Er\n0.699587 0.124716 0.403275 Er\n0.300413 0.875284 0.596725 Er\n0.175640 0.290995 0.352106 Er\n0.526297 0.333920 0.050517 Er\n0.000000 0.000000 0.000000 Er\n0.092227 0.771698 0.187263 Er\n0.824360 0.709005 0.647894 Er\n0.130986 0.097172 0.267623 Er\n0.911094 0.733129 0.820354 Er\n0.443804 0.390027 0.884339 Er\n0.272266 0.069143 0.541874 Er\n0.304570 0.400274 0.608309 Er\n0.000000 0.500000 0.000000 Er\n0.268896 0.583514 0.538267 Er\n0.746781 0.748578 0.499706 Te\n0.072330 0.453085 0.147566 Te\n0.253219 0.251422 0.500294 Te\n0.078366 0.953579 0.151181 Te\n0.927670 0.546915 0.852434 Te\n0.921634 0.046421 0.848819 Te\n0.976697 0.811471 0.951513 Ru\n0.361408 0.274956 0.722142 Ru\n0.022930 0.690936 0.050679 Ru\n0.638592 0.725044 0.277858 Ru\n0.187891 0.995237 0.380461 Ru\n0.812109 0.004763 0.619539 Ru\n0.633337 0.220528 0.268753 Ru\n0.186753 0.476953 0.374770 Ru\n0.023303 0.188529 0.048487 Ru\n0.813247 0.523047 0.625230 Ru\n0.366663 0.779472 0.731247 Ru\n0.977070 0.309064 0.949321 Ru\n",
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"elements": [
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"formula_full": "Er34 Te6 Ru12",
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"updated_at": "2021-11-28T01:37:07.170000Z",
"spacegroup": 2
},
{
"id": "mp-1022980",
"created_at": "2022-09-04T14:45:26.203623Z",
"structure_string": "Mg12 Mn2 V2\n1.0\n4.942343 0.000000 0.000000\n0.000000 6.207374 0.000000\n0.000000 0.000000 10.621639\nMg Mn V\n12 2 2\ndirect\n0.000000 0.760518 0.588490 Mg\n0.000000 0.239482 0.588490 Mg\n0.000000 0.000000 0.334344 Mg\n0.500000 0.739349 0.412795 Mg\n0.500000 0.260651 0.412795 Mg\n0.500000 0.000000 0.165471 Mg\n0.000000 0.260518 0.088490 Mg\n0.000000 0.739482 0.088490 Mg\n0.000000 0.500000 0.834344 Mg\n0.500000 0.239349 0.912795 Mg\n0.500000 0.760651 0.912795 Mg\n0.500000 0.500000 0.665471 Mg\n0.000000 0.000000 0.832516 Mn\n0.000000 0.500000 0.332516 Mn\n0.500000 0.000000 0.665098 V\n0.500000 0.500000 0.165098 V\n",
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"elements": [
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],
"chemical_system": "Mg-Mn-V",
"density": 2.5653489362601682,
"density_atomic": 0.049100696274394555,
"volume": 325.8609594981205,
"volume_molar": 12.26487853928963,
"formula_full": "Mg12 Mn2 V2",
"formula_reduced": "Mg6MnV",
"formula_anonymous": "ABC6",
"energy": -51.45312954,
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"updated_at": "2021-11-28T01:36:59.713000Z",
"spacegroup": 38
},
{
"id": "mp-1215850",
"created_at": "2022-09-04T14:45:20.672748Z",
"structure_string": "Zr4 W8 Cl4 O40\n1.0\n-5.880323 5.928875 6.243974\n5.880323 -5.928875 6.243974\n5.880324 5.928875 -6.243974\nZr W Cl O\n4 8 4 40\ndirect\n0.242128 0.742128 0.500000 Zr\n0.742128 0.242128 0.500000 Zr\n0.494785 0.494785 0.000000 Zr\n0.994785 0.994785 0.000000 Zr\n0.174560 0.521172 0.682289 W\n0.674560 0.992271 0.653388 W\n0.296891 0.433793 0.200679 W\n0.733114 0.933793 0.136902 W\n0.838883 0.492271 0.317711 W\n0.338883 0.021172 0.346612 W\n0.233114 0.096212 0.799321 W\n0.796891 0.596212 0.863098 W\n0.042580 0.409788 0.940719 Cl\n0.969069 0.909788 0.367208 Cl\n0.469069 0.101861 0.059281 Cl\n0.542580 0.601861 0.632792 Cl\n0.063311 0.563311 0.500000 O\n0.563311 0.063311 0.500000 O\n0.316832 0.316832 0.000000 O\n0.816832 0.816832 0.000000 O\n0.210172 0.392366 0.494304 O\n0.710172 0.215867 0.817806 O\n0.465324 0.452547 0.348703 O\n0.603844 0.952547 0.987222 O\n0.898061 0.715867 0.505696 O\n0.398061 0.892366 0.182194 O\n0.103844 0.116621 0.651297 O\n0.965324 0.616621 0.012778 O\n0.483340 0.883009 0.624640 O\n0.983340 0.358700 0.600331 O\n0.617911 0.739149 0.101795 O\n0.137354 0.239149 0.121238 O\n0.258370 0.858700 0.375360 O\n0.758370 0.383009 0.399669 O\n0.637354 0.516116 0.898205 O\n0.117911 0.016116 0.878762 O\n0.237831 0.919844 0.676454 O\n0.737831 0.061377 0.317987 O\n0.309949 0.476203 0.809241 O\n0.166962 0.976203 0.166254 O\n0.243390 0.561377 0.323546 O\n0.743390 0.419844 0.682013 O\n0.666962 0.500708 0.190759 O\n0.809949 0.000708 0.833746 O\n0.344681 0.654040 0.658983 O\n0.844681 0.185699 0.690641 O\n0.384237 0.577331 0.139128 O\n0.938204 0.077331 0.193095 O\n0.995057 0.685699 0.341017 O\n0.495057 0.154040 0.309359 O\n0.438204 0.245109 0.860872 O\n0.884237 0.745109 0.806905 O\n0.184560 0.686059 0.829858 O\n0.684560 0.854701 0.498500 O\n0.856201 0.354701 0.170142 O\n0.356201 0.186059 0.501500 O\n",
"nsites": 56,
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"elements": [
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"W",
"Cl",
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],
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"density": 4.991433262929216,
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"volume": 870.7522200796659,
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"formula_full": "Zr4 W8 Cl4 O40",
"formula_reduced": "ZrW2ClO10",
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"spacegroup": 45
},
{
"id": "mp-1101666",
"created_at": "2022-09-04T14:45:20.673347Z",
"structure_string": "Na4 Fe20 O32\n1.0\n8.621922 0.000000 0.000000\n0.000000 8.621922 0.000000\n0.000000 0.000000 8.621922\nNa Fe O\n4 20 32\ndirect\n0.125000 0.875000 0.375000 Na\n0.375000 0.125000 0.875000 Na\n0.625000 0.625000 0.625000 Na\n0.875000 0.375000 0.125000 Na\n0.996758 0.996758 0.996758 Fe\n0.003242 0.496758 0.503242 Fe\n0.127888 0.122112 0.625000 Fe\n0.122112 0.625000 0.127888 Fe\n0.125000 0.372112 0.877888 Fe\n0.253242 0.253242 0.253242 Fe\n0.246758 0.746758 0.753242 Fe\n0.377888 0.375000 0.627888 Fe\n0.375000 0.627888 0.377888 Fe\n0.372112 0.877888 0.125000 Fe\n0.503242 0.003242 0.496758 Fe\n0.496758 0.503242 0.003242 Fe\n0.625000 0.127888 0.122112 Fe\n0.627888 0.377888 0.375000 Fe\n0.622112 0.875000 0.872112 Fe\n0.753242 0.246758 0.746758 Fe\n0.746758 0.753242 0.246758 Fe\n0.877888 0.125000 0.372112 Fe\n0.872112 0.622112 0.875000 Fe\n0.875000 0.872112 0.622112 Fe\n0.140728 0.384590 0.110935 O\n0.136417 0.363583 0.636417 O\n0.139065 0.865410 0.109272 O\n0.115410 0.889065 0.640728 O\n0.110935 0.140728 0.384590 O\n0.109272 0.139065 0.865410 O\n0.134590 0.609272 0.360935 O\n0.113583 0.613583 0.886417 O\n0.384590 0.110935 0.140728 O\n0.386417 0.386417 0.386417 O\n0.360935 0.134590 0.609272 O\n0.365410 0.390728 0.860935 O\n0.363583 0.636417 0.136417 O\n0.390728 0.860935 0.365410 O\n0.359272 0.615410 0.610935 O\n0.389065 0.859272 0.884590 O\n0.636417 0.136417 0.363583 O\n0.609272 0.360935 0.134590 O\n0.610935 0.359272 0.615410 O\n0.615410 0.610935 0.359272 O\n0.640728 0.115410 0.889065 O\n0.639065 0.634590 0.890728 O\n0.613583 0.886417 0.113583 O\n0.634590 0.890728 0.639065 O\n0.865410 0.109272 0.139065 O\n0.886417 0.113583 0.613583 O\n0.860935 0.365410 0.390728 O\n0.889065 0.640728 0.115410 O\n0.890728 0.639065 0.634590 O\n0.884590 0.389065 0.859272 O\n0.859272 0.884590 0.389065 O\n0.863583 0.863583 0.863583 O\n",
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"volume": 640.9324627065122,
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"formula_full": "Na4 Fe20 O32",
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"energy": -425.4772486,
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"spacegroup": 212
},
{
"id": "mp-850217",
"created_at": "2022-09-04T14:45:26.205578Z",
"structure_string": "Li16 V8 Si16 O52\n1.0\n5.029405 0.000000 0.000000\n0.000000 13.813255 0.000000\n0.000000 0.000000 14.155745\nLi V Si O\n16 8 16 52\ndirect\n0.182939 0.041300 0.218808 Li\n0.662685 0.100290 0.916076 Li\n0.647773 0.140424 0.110448 Li\n0.251023 0.209542 0.837518 Li\n0.751023 0.290458 0.337518 Li\n0.147773 0.359576 0.610448 Li\n0.162685 0.399710 0.416076 Li\n0.682939 0.458700 0.718808 Li\n0.317061 0.541300 0.218808 Li\n0.837315 0.600290 0.916076 Li\n0.852227 0.640424 0.110448 Li\n0.248977 0.709542 0.837518 Li\n0.748977 0.790458 0.337518 Li\n0.352227 0.859576 0.610448 Li\n0.337315 0.899710 0.416076 Li\n0.817061 0.958700 0.718808 Li\n0.353850 0.079122 0.626193 V\n0.182556 0.172129 0.421367 V\n0.682556 0.327871 0.921367 V\n0.853850 0.420878 0.126193 V\n0.146150 0.579122 0.626193 V\n0.317444 0.672129 0.421367 V\n0.817444 0.827871 0.921367 V\n0.646150 0.920878 0.126193 V\n0.149925 0.022057 0.001611 Si\n0.689427 0.061292 0.317465 Si\n0.844779 0.189751 0.728717 Si\n0.170720 0.225625 0.046003 Si\n0.670720 0.274375 0.546003 Si\n0.344779 0.310249 0.228717 Si\n0.189427 0.438708 0.817465 Si\n0.649925 0.477943 0.501611 Si\n0.350075 0.522057 0.001611 Si\n0.810573 0.561292 0.317465 Si\n0.655221 0.689751 0.728717 Si\n0.329280 0.725625 0.046003 Si\n0.829280 0.774375 0.546003 Si\n0.155221 0.810249 0.228717 Si\n0.310573 0.938708 0.817465 Si\n0.850075 0.977943 0.501611 Si\n0.423290 0.025402 0.061265 O\n0.773776 0.036844 0.208318 O\n0.217685 0.032606 0.886942 O\n0.062163 0.064251 0.521040 O\n0.372031 0.073308 0.338138 O\n0.668633 0.093583 0.709389 O\n0.986808 0.125535 0.025430 O\n0.858998 0.156659 0.347146 O\n0.159406 0.177688 0.702263 O\n0.472669 0.184016 0.524830 O\n0.240858 0.217562 0.160493 O\n0.826402 0.215169 0.841655 O\n0.445155 0.217444 0.985743 O\n0.945155 0.282556 0.485743 O\n0.326402 0.284831 0.341655 O\n0.740858 0.282438 0.660493 O\n0.972669 0.315984 0.024830 O\n0.659406 0.322312 0.202263 O\n0.358998 0.343341 0.847146 O\n0.486808 0.374465 0.525430 O\n0.168633 0.406417 0.209389 O\n0.872031 0.426692 0.838138 O\n0.562163 0.435749 0.021040 O\n0.717685 0.467394 0.386942 O\n0.273776 0.463156 0.708318 O\n0.923290 0.474598 0.561265 O\n0.076710 0.525402 0.061265 O\n0.726224 0.536844 0.208318 O\n0.282315 0.532606 0.886942 O\n0.437837 0.564251 0.521040 O\n0.127969 0.573308 0.338138 O\n0.831367 0.593583 0.709389 O\n0.513192 0.625535 0.025430 O\n0.641002 0.656659 0.347146 O\n0.340594 0.677688 0.702263 O\n0.027331 0.684016 0.524830 O\n0.259142 0.717562 0.160493 O\n0.673598 0.715169 0.841655 O\n0.054845 0.717444 0.985743 O\n0.554845 0.782556 0.485743 O\n0.173598 0.784831 0.341655 O\n0.759142 0.782438 0.660493 O\n0.527331 0.815984 0.024830 O\n0.840594 0.822312 0.202263 O\n0.141002 0.843341 0.847146 O\n0.013192 0.874465 0.525430 O\n0.331367 0.906417 0.209389 O\n0.627969 0.926692 0.838138 O\n0.937837 0.935749 0.021040 O\n0.782315 0.967394 0.386942 O\n0.226224 0.963156 0.708318 O\n0.576710 0.974598 0.561265 O\n",
"nsites": 92,
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"elements": [
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"V",
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"O"
],
"chemical_system": "Li-O-Si-V",
"density": 3.0391916631166924,
"density_atomic": 0.0935497127345186,
"volume": 983.4343399972112,
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"formula_full": "Li16 V8 Si16 O52",
"formula_reduced": "Li4V2Si4O13",
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