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{
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"results": [
{
"id": "mp-763780",
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"structure_string": "Fe2 P6 O18\n1.0\n6.942516 0.000000 0.000000\n1.687536 7.019351 0.000000\n0.701509 0.644359 7.262075\nFe P O\n2 6 18\ndirect\n0.571602 0.150891 0.183445 Fe\n0.428398 0.849109 0.816555 Fe\n0.244709 0.557633 0.148371 P\n0.862066 0.769145 0.301131 P\n0.445545 0.776786 0.366332 P\n0.554455 0.223214 0.633668 P\n0.137934 0.230855 0.698869 P\n0.755291 0.442367 0.851629 P\n0.709699 0.320623 0.023700 O\n0.318878 0.344608 0.147055 O\n0.798663 0.935726 0.154339 O\n0.404699 0.952896 0.229502 O\n0.012139 0.598225 0.193837 O\n0.331959 0.621996 0.321892 O\n0.672031 0.665244 0.336953 O\n0.605818 0.192531 0.432814 O\n0.062388 0.199644 0.527512 O\n0.937612 0.800356 0.472488 O\n0.394182 0.807469 0.567186 O\n0.327969 0.334756 0.663047 O\n0.668041 0.378004 0.678108 O\n0.987861 0.401775 0.806163 O\n0.595301 0.047104 0.770498 O\n0.201337 0.064274 0.845661 O\n0.681122 0.655392 0.852945 O\n0.290301 0.679377 0.976300 O\n",
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"formula_full": "Fe2 P6 O18",
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"spacegroup": 2
},
{
"id": "mp-776616",
"created_at": "2022-09-04T14:41:54.376610Z",
"structure_string": "Li2 V4 F14\n1.0\n5.191472 0.000000 0.000000\n0.000000 5.550870 0.000000\n0.000000 1.828857 10.143613\nLi V F\n2 4 14\ndirect\n0.060003 0.500000 0.750000 Li\n0.939997 0.500000 0.250000 Li\n0.750642 0.929167 0.926601 V\n0.249358 0.929167 0.426601 V\n0.750642 0.070833 0.573399 V\n0.249358 0.070833 0.073399 V\n0.579173 0.000000 0.750000 F\n0.420827 0.000000 0.250000 F\n0.051935 0.846232 0.605557 F\n0.948065 0.846232 0.105557 F\n0.558854 0.782290 0.516400 F\n0.441146 0.782290 0.016400 F\n0.913116 0.666538 0.870019 F\n0.086884 0.666538 0.370019 F\n0.913116 0.333462 0.629981 F\n0.086884 0.333462 0.129981 F\n0.558854 0.217710 0.983600 F\n0.441146 0.217710 0.483600 F\n0.051935 0.153768 0.894443 F\n0.948065 0.153768 0.394443 F\n",
"nsites": 20,
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"elements": [
"Li",
"V",
"F"
],
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"density": 2.7473511710628866,
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"volume": 292.3103843653603,
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"formula_full": "Li2 V4 F14",
"formula_reduced": "LiV2F7",
"formula_anonymous": "AB2C7",
"energy": -129.75822341,
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"updated_at": "2021-11-28T01:35:31.177000Z",
"spacegroup": 13
},
{
"id": "mp-756326",
"created_at": "2022-09-04T14:47:03.871228Z",
"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n0.477552 5.063988 0.045518\n0.079833 0.111753 12.941180\n8.429209 0.110094 0.052667\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.797893 0.121692 0.104135 Li\n0.797825 0.621732 0.104137 Li\n0.254785 0.228893 0.276262 Li\n0.254640 0.728912 0.276228 Li\n0.740976 0.242510 0.741872 Li\n0.740691 0.742577 0.741826 Li\n0.738788 0.498090 0.733587 Li\n0.738704 0.998037 0.733523 Li\n0.220331 0.376528 0.899297 Li\n0.220344 0.876615 0.899275 Li\n0.789963 0.879956 0.328531 Fe\n0.216062 0.623172 0.665660 Fe\n0.789975 0.380117 0.328579 Fe\n0.216279 0.123090 0.665591 Fe\n0.721651 0.130203 0.412813 P\n0.721499 0.630236 0.412792 P\n0.254769 0.372318 0.582754 P\n0.254687 0.872309 0.582753 P\n0.688430 0.371088 0.040743 C\n0.688520 0.871096 0.040703 C\n0.333272 0.128820 0.960999 C\n0.333179 0.628871 0.960991 C\n0.933077 0.379516 0.071907 O\n0.933128 0.879512 0.071887 O\n0.409750 0.145417 0.096937 O\n0.409682 0.645408 0.096934 O\n0.513180 0.365231 0.164568 O\n0.513228 0.865263 0.164512 O\n0.791973 0.031843 0.310044 O\n0.791943 0.531873 0.310045 O\n0.845017 0.219579 0.302930 O\n0.845021 0.719603 0.302909 O\n0.128158 0.365821 0.425667 O\n0.128085 0.865838 0.425671 O\n0.420307 0.148047 0.441454 O\n0.420149 0.648095 0.441280 O\n0.563293 0.374909 0.541996 O\n0.563241 0.874884 0.542027 O\n0.838161 0.124833 0.573955 O\n0.838078 0.624838 0.573918 O\n0.175725 0.281639 0.700064 O\n0.175531 0.781661 0.700138 O\n0.159048 0.467070 0.686373 O\n0.158991 0.967037 0.686408 O\n0.511367 0.116445 0.835169 O\n0.511345 0.616620 0.835140 O\n0.623369 0.370171 0.896653 O\n0.623453 0.870180 0.896604 O\n0.086012 0.124909 0.934772 O\n0.085956 0.624905 0.934761 O\n",
"nsites": 50,
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"elements": [
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],
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"density_atomic": 0.09063582111590177,
"volume": 551.6582669457127,
"volume_molar": 6.6443274699294745,
"formula_full": "Li10 Fe4 P4 C4 O28",
"formula_reduced": "Li5Fe2P2(CO7)2",
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"updated_at": "2021-11-28T01:37:55.233000Z",
"spacegroup": 1
},
{
"id": "mp-1177155",
"created_at": "2022-09-04T14:39:32.679026Z",
"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n6.468244 0.000000 0.000000\n0.000000 9.383721 0.000000\n0.000000 4.543521 9.089007\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.494292 0.103799 0.556390 Li\n0.505708 0.103799 0.056390 Li\n0.317297 0.289955 0.738801 Li\n0.682703 0.289955 0.238801 Li\n0.743087 0.739278 0.762214 Li\n0.257888 0.739367 0.760081 Li\n0.742112 0.739367 0.260081 Li\n0.256913 0.739278 0.262214 Li\n0.991043 0.899945 0.931908 Li\n0.008957 0.899945 0.431908 Li\n0.000311 0.326436 0.938555 Fe\n0.999689 0.326436 0.438555 Fe\n0.498616 0.667524 0.560150 Fe\n0.501384 0.667524 0.060150 Fe\n0.506031 0.413156 0.934369 P\n0.493969 0.413156 0.434369 P\n0.005148 0.580470 0.579571 P\n0.994852 0.580470 0.079571 P\n0.001413 0.036902 0.630078 C\n0.998587 0.036902 0.130078 C\n0.483499 0.963251 0.858141 C\n0.516501 0.963251 0.358141 C\n0.006997 0.069164 0.991239 O\n0.993003 0.069164 0.491239 O\n0.455515 0.100782 0.753042 O\n0.006113 0.159281 0.657604 O\n0.544485 0.100782 0.253042 O\n0.993887 0.159281 0.157604 O\n0.318711 0.303884 0.939913 O\n0.694492 0.310671 0.932138 O\n0.305508 0.310671 0.432138 O\n0.681289 0.303884 0.439913 O\n0.035875 0.423430 0.720607 O\n0.482688 0.440198 0.572987 O\n0.964125 0.423430 0.220607 O\n0.517312 0.440198 0.072987 O\n0.000977 0.540636 0.944983 O\n0.493206 0.575691 0.796557 O\n0.999023 0.540636 0.444983 O\n0.506794 0.575691 0.296557 O\n0.812488 0.678742 0.578912 O\n0.183147 0.700667 0.559128 O\n0.187512 0.678742 0.078912 O\n0.816853 0.700667 0.059128 O\n0.501550 0.838947 0.829551 O\n0.003946 0.892621 0.734963 O\n0.498450 0.838947 0.329551 O\n0.996054 0.892621 0.234963 O\n0.506953 0.934092 0.496286 O\n0.493047 0.934092 0.996286 O\n",
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"elements": [
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"volume": 551.6681599146726,
"volume_molar": 6.644446623632697,
"formula_full": "Li10 Fe4 P4 C4 O28",
"formula_reduced": "Li5Fe2P2(CO7)2",
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"energy": -365.33896633,
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"updated_at": "2021-11-28T01:34:24.413000Z",
"spacegroup": 7
},
{
"id": "mp-1200260",
"created_at": "2022-09-04T14:39:28.483540Z",
"structure_string": "Sb4 As4 H24 C8 F32\n1.0\n-5.526328 5.681705 7.290739\n5.526328 -5.681705 7.290739\n5.526328 5.681705 -7.290739\nSb As H C F\n4 4 24 8 32\ndirect\n0.578032 0.328032 0.250000 Sb\n0.921968 0.171968 0.750000 Sb\n0.421968 0.671968 0.750000 Sb\n0.078032 0.828032 0.250000 Sb\n0.030556 0.250000 0.280556 As\n0.469444 0.750000 0.219444 As\n0.969444 0.750000 0.719444 As\n0.530556 0.250000 0.780556 As\n0.180167 0.183130 0.153340 H\n0.319833 0.473173 0.002962 H\n0.970210 0.316870 0.497037 H\n0.529790 0.026827 0.346660 H\n0.819833 0.816870 0.846660 H\n0.680167 0.526827 0.997037 H\n0.029790 0.683130 0.502962 H\n0.470210 0.973173 0.653340 H\n0.290133 0.268576 0.378012 H\n0.209867 0.587879 0.978443 H\n0.109436 0.231424 0.521557 H\n0.390564 0.912121 0.121988 H\n0.709867 0.731424 0.621988 H\n0.790133 0.412121 0.021557 H\n0.890564 0.768576 0.478443 H\n0.609436 0.087879 0.878012 H\n0.240485 0.386875 0.301074 H\n0.259515 0.560589 0.146389 H\n0.914199 0.113125 0.353611 H\n0.585801 0.939411 0.198926 H\n0.759515 0.613125 0.698926 H\n0.740485 0.439411 0.853611 H\n0.085801 0.886875 0.646389 H\n0.414199 0.060589 0.801074 H\n0.207388 0.274575 0.276745 C\n0.292612 0.569357 0.067188 C\n0.002170 0.225425 0.432812 C\n0.497830 0.930643 0.223255 C\n0.792612 0.725425 0.723255 C\n0.707388 0.430643 0.932812 C\n0.997830 0.774575 0.567188 C\n0.502170 0.069357 0.776745 C\n0.388794 0.164206 0.080340 F\n0.111206 0.191547 0.775412 F\n0.916135 0.335794 0.724588 F\n0.583865 0.308453 0.419660 F\n0.611206 0.835794 0.919660 F\n0.888794 0.808453 0.224588 F\n0.083865 0.664206 0.275412 F\n0.416135 0.691547 0.580340 F\n0.680231 0.191064 0.208039 F\n0.819769 0.027808 0.510833 F\n0.016975 0.308936 0.989167 F\n0.483025 0.472192 0.291961 F\n0.319769 0.808936 0.791961 F\n0.180231 0.972192 0.489167 F\n0.983025 0.691064 0.010833 F\n0.516975 0.527808 0.708039 F\n0.578224 0.352165 0.082588 F\n0.921776 0.004364 0.773941 F\n0.730422 0.147835 0.726059 F\n0.769578 0.495636 0.417412 F\n0.421776 0.647835 0.917412 F\n0.078224 0.995636 0.226059 F\n0.269578 0.852165 0.273941 F\n0.230422 0.504364 0.582588 F\n0.972525 0.393938 0.276285 F\n0.527475 0.803760 0.421412 F\n0.882347 0.106062 0.078588 F\n0.617653 0.696240 0.223715 F\n0.027475 0.606062 0.723715 F\n0.472525 0.196240 0.578588 F\n0.117653 0.893938 0.921412 F\n0.382347 0.303760 0.776285 F\n",
"nsites": 72,
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],
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"volume": 915.6866472584474,
"volume_molar": 7.6588803914483865,
"formula_full": "Sb4 As4 H24 C8 F32",
"formula_reduced": "SbAsH6(CF4)2",
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"updated_at": "2021-11-28T01:34:29.410000Z",
"spacegroup": 73
},
{
"id": "mp-1197226",
"created_at": "2022-09-04T14:48:20.495181Z",
"structure_string": "K2 Na2 Al12 Si12 H8 O48\n1.0\n9.064377 0.000000 0.000000\n0.000000 5.210416 0.000000\n0.000000 2.014240 19.977724\nK Na Al Si H O\n2 2 12 12 8 48\ndirect\n0.097074 0.000000 0.250000 K\n0.902926 0.000000 0.750000 K\n0.573430 0.500000 0.250000 Na\n0.426570 0.500000 0.750000 Na\n0.086142 0.751944 0.001134 Al\n0.260928 0.536115 0.137702 Al\n0.086142 0.248056 0.498866 Al\n0.260928 0.463885 0.362298 Al\n0.913858 0.248056 0.998866 Al\n0.739072 0.463885 0.862298 Al\n0.913858 0.751944 0.501134 Al\n0.739072 0.536115 0.637702 Al\n0.584265 0.252978 0.999251 Al\n0.584265 0.747022 0.500749 Al\n0.415735 0.747022 0.000749 Al\n0.415735 0.252978 0.499251 Al\n0.928938 0.540086 0.136864 Si\n0.928938 0.459914 0.363136 Si\n0.071062 0.459914 0.863136 Si\n0.071062 0.540086 0.636864 Si\n0.432033 0.016580 0.138104 Si\n0.755725 0.051751 0.136604 Si\n0.432033 0.983420 0.361896 Si\n0.755725 0.948249 0.363396 Si\n0.567967 0.983420 0.861896 Si\n0.244275 0.948249 0.863396 Si\n0.567967 0.016580 0.638104 Si\n0.244275 0.051751 0.636604 Si\n0.657667 0.637360 0.055270 H\n0.657667 0.362640 0.444730 H\n0.342333 0.362640 0.944730 H\n0.342333 0.637360 0.555270 H\n0.144046 0.123016 0.069079 H\n0.144046 0.876984 0.430921 H\n0.855954 0.876984 0.930921 H\n0.855954 0.123016 0.569079 H\n0.942627 0.537661 0.055161 O\n0.250649 0.625923 0.051123 O\n0.566444 0.545763 0.048715 O\n0.085166 0.587787 0.171788 O\n0.807349 0.752946 0.159697 O\n0.865623 0.255778 0.169376 O\n0.942627 0.462339 0.444839 O\n0.250649 0.374077 0.448877 O\n0.566444 0.454237 0.451285 O\n0.085166 0.412213 0.328212 O\n0.807349 0.247054 0.340303 O\n0.865623 0.744222 0.330624 O\n0.057373 0.462339 0.944839 O\n0.749351 0.374077 0.948877 O\n0.433556 0.454237 0.951285 O\n0.914834 0.412213 0.828212 O\n0.192651 0.247054 0.840303 O\n0.134377 0.744222 0.830624 O\n0.057373 0.537661 0.555161 O\n0.749351 0.625923 0.551123 O\n0.433556 0.545763 0.548715 O\n0.914834 0.587787 0.671788 O\n0.192651 0.752946 0.659697 O\n0.134377 0.255778 0.669376 O\n0.451286 0.031163 0.055827 O\n0.751231 0.108141 0.055553 O\n0.058673 0.045866 0.049690 O\n0.593483 0.095325 0.170017 O\n0.304574 0.211389 0.158682 O\n0.394295 0.727696 0.172891 O\n0.451286 0.968837 0.444173 O\n0.751231 0.891859 0.444447 O\n0.058673 0.954134 0.450310 O\n0.593483 0.904675 0.329983 O\n0.304574 0.788611 0.341318 O\n0.394295 0.272304 0.327109 O\n0.548714 0.968837 0.944173 O\n0.248769 0.891859 0.944447 O\n0.941327 0.954134 0.950310 O\n0.406517 0.904675 0.829983 O\n0.695426 0.788611 0.841318 O\n0.605705 0.272304 0.827109 O\n0.548714 0.031163 0.555827 O\n0.248769 0.108141 0.555553 O\n0.941327 0.045866 0.549690 O\n0.406517 0.095325 0.670017 O\n0.695426 0.211389 0.658682 O\n0.605705 0.727696 0.672891 O\n",
"nsites": 84,
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"formula_full": "K2 Na2 Al12 Si12 H8 O48",
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