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{
"id": "mp-774751",
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"structure_string": "Li8 Ti4 Nb6 Ni6 O32\n1.0\n-2.991039 5.180669 0.000022\n-0.068901 -0.039721 9.788582\n9.107585 5.258368 -0.085200\nLi Ti Nb Ni O\n8 4 6 6 32\ndirect\n0.500005 0.894895 0.165788 Li\n0.000005 0.894889 0.665784 Li\n0.499954 0.984001 0.485094 Li\n0.999955 0.984010 0.985129 Li\n0.500005 0.501097 0.491713 Li\n0.000002 0.501102 0.991719 Li\n0.000019 0.404899 0.334796 Li\n0.500019 0.404911 0.834799 Li\n0.500030 0.507764 0.169697 Ti\n0.000029 0.507754 0.669704 Ti\n0.999963 0.981689 0.358306 Ti\n0.499960 0.981710 0.858262 Ti\n0.000053 0.727544 0.177802 Nb\n0.500054 0.727525 0.677784 Nb\n0.748646 0.217884 0.091241 Nb\n0.248640 0.217891 0.591233 Nb\n0.251334 0.217879 0.091242 Nb\n0.751339 0.217884 0.591232 Nb\n0.244902 0.707728 0.415300 Ni\n0.744867 0.707784 0.915304 Ni\n0.755248 0.707699 0.415270 Ni\n0.255279 0.707746 0.915269 Ni\n0.999952 0.207997 0.829936 Ni\n0.499956 0.208013 0.329967 Ni\n0.499992 0.342264 0.014486 O\n0.999991 0.342249 0.514455 O\n0.499991 0.095140 0.163712 O\n0.999990 0.095125 0.663702 O\n0.499988 0.314406 0.494093 O\n0.999988 0.314384 0.994071 O\n0.000101 0.799765 0.004124 O\n0.500099 0.799763 0.504109 O\n0.999988 0.095075 0.164831 O\n0.499988 0.095072 0.664835 O\n0.500023 0.589734 0.326541 O\n0.000021 0.589743 0.826535 O\n0.000088 0.601653 0.322601 O\n0.500090 0.601667 0.822607 O\n0.000018 0.850769 0.478717 O\n0.500016 0.850794 0.978718 O\n0.745900 0.594437 0.090738 O\n0.245921 0.594410 0.590712 O\n0.254165 0.594445 0.090738 O\n0.754146 0.594421 0.590713 O\n0.725715 0.341973 0.234243 O\n0.225702 0.341995 0.734224 O\n0.274279 0.341976 0.234236 O\n0.774288 0.341998 0.734216 O\n0.220793 0.848755 0.256168 O\n0.720785 0.848749 0.756146 O\n0.779231 0.848736 0.256146 O\n0.279238 0.848729 0.756124 O\n0.243573 0.093810 0.421262 O\n0.743577 0.093779 0.921280 O\n0.756351 0.093800 0.421266 O\n0.256346 0.093770 0.921284 O\n",
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"formula_full": "Li8 Ti4 Nb6 Ni6 O32",
"formula_reduced": "Li4Ti2Nb3Ni3O16",
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"updated_at": "2021-11-28T01:35:48.557000Z",
"spacegroup": 8
},
{
"id": "mp-645303",
"created_at": "2022-09-04T14:42:41.290374Z",
"structure_string": "Cs4 C1 O4\n1.0\n-4.884811 4.884811 2.977887\n4.884811 -4.884811 2.977887\n4.884811 4.884811 -2.977887\nCs C O\n4 1 4\ndirect\n0.336794 0.336794 0.333000 Cs\n0.663206 0.996206 0.000000 Cs\n0.003794 0.003794 0.667000 Cs\n0.996206 0.663206 0.000000 Cs\n0.500000 0.500000 0.000000 C\n0.449247 0.277132 0.000000 O\n0.550753 0.550753 0.827885 O\n0.722868 0.722868 0.172115 O\n0.277132 0.449247 0.000000 O\n",
"nsites": 9,
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"elements": [
"Cs",
"C",
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],
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"density": 3.549969707135287,
"density_atomic": 0.031664947653333386,
"volume": 284.225955417064,
"volume_molar": 19.018319012967154,
"formula_full": "Cs4 C1 O4",
"formula_reduced": "Cs4CO4",
"formula_anonymous": "AB4C4",
"energy": -46.47336083,
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"updated_at": "2021-11-28T01:35:51.271000Z",
"spacegroup": 121
},
{
"id": "mp-1187862",
"created_at": "2022-09-04T14:42:41.405767Z",
"structure_string": "Y1 Si1 O3\n1.0\n3.723507 0.000000 0.000000\n0.000000 3.723507 0.000000\n0.000000 0.000000 3.723507\nY Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"formula_full": "Y1 Si1 O3",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:35:49.180000Z",
"spacegroup": 221
},
{
"id": "mp-1219837",
"created_at": "2022-09-04T14:42:43.224545Z",
"structure_string": "Pr2 Zn1 As4\n1.0\n3.990583 0.000000 0.000000\n0.000000 3.990583 0.000000\n0.000000 0.000000 10.365444\nPr Zn As\n2 1 4\ndirect\n0.500000 0.000000 0.741092 Pr\n0.000000 0.500000 0.258908 Pr\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.149994 As\n0.000000 0.500000 0.850006 As\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.500000 As\n",
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"elements": [
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],
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"density": 6.507779448113173,
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"volume": 165.06713211723937,
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"formula_full": "Pr2 Zn1 As4",
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"formula_anonymous": "AB2C4",
"energy": -35.61297901,
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"updated_at": "2021-11-28T01:35:59.251000Z",
"spacegroup": 115
},
{
"id": "mp-1648494",
"created_at": "2022-09-04T14:42:40.934474Z",
"structure_string": "Li14 Co10 O24\n1.0\n4.893030 -0.047061 5.844753\n-4.901886 -0.031022 7.117823\n-4.151600 -6.391131 -0.105119\nLi Co O\n14 10 24\ndirect\n0.578363 0.250207 0.828330 Li\n0.079961 0.750005 0.829926 Li\n0.955353 0.122335 0.585883 Li\n0.459569 0.618980 0.588179 Li\n0.208184 0.377826 0.077672 Li\n0.707013 0.881107 0.078568 Li\n0.122287 0.629063 0.245985 Li\n0.615915 0.129232 0.241443 Li\n0.292820 0.132529 0.914290 Li\n0.790794 0.633812 0.913674 Li\n0.374952 0.870915 0.751151 Li\n0.870397 0.370881 0.745179 Li\n0.546875 0.367565 0.425295 Li\n0.047761 0.866162 0.424807 Li\n0.166861 0.497669 0.667715 Co\n0.665432 0.002393 0.664625 Co\n0.254026 0.249834 0.504058 Co\n0.756995 0.749891 0.506998 Co\n0.418301 0.749944 0.168264 Co\n0.835142 0.501851 0.334745 Co\n0.336774 0.997965 0.337165 Co\n0.995804 0.000930 0.990199 Co\n0.491295 0.499167 0.996318 Co\n0.912184 0.249774 0.162335 Co\n0.024409 0.425299 0.229941 O\n0.526557 0.923591 0.235186 O\n0.156050 0.074051 0.450405 O\n0.659191 0.576093 0.450430 O\n0.767252 0.175504 0.706203 O\n0.275570 0.664688 0.718352 O\n0.381342 0.324748 0.942524 O\n0.882935 0.835599 0.940233 O\n0.183749 0.936670 0.899328 O\n0.679985 0.442786 0.896138 O\n0.332854 0.427501 0.539719 O\n0.835116 0.928924 0.539819 O\n0.335986 0.563650 0.120361 O\n0.838991 0.057782 0.122995 O\n0.467326 0.072563 0.760543 O\n0.968699 0.571134 0.764098 O\n0.432529 0.173378 0.391770 O\n0.936550 0.672593 0.395099 O\n0.112599 0.169262 0.059862 O\n0.608740 0.684037 0.064977 O\n0.064992 0.326499 0.605730 O\n0.567787 0.827283 0.609173 O\n0.728744 0.330557 0.281560 O\n0.248992 0.815768 0.292750 O\n",
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"elements": [
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"Co",
"O"
],
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"density": 4.374272473216703,
"density_atomic": 0.11811763102096134,
"volume": 406.3745571690465,
"volume_molar": 5.098426634488885,
"formula_full": "Li14 Co10 O24",
"formula_reduced": "Li7Co5O12",
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"energy": -300.26872073,
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"updated_at": "2021-11-28T01:35:51.560000Z",
"spacegroup": 5
},
{
"id": "mp-1225828",
"created_at": "2022-09-04T14:42:40.936678Z",
"structure_string": "Eu2 Al5 Ag5\n1.0\n4.517623 0.000000 0.000000\n0.000000 5.532661 0.000000\n0.000000 0.000000 9.843270\nEu Al Ag\n2 5 5\ndirect\n0.000000 0.500000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.500000 0.000000 0.000000 Al\n0.500000 0.749555 0.250828 Al\n0.500000 0.250445 0.749172 Al\n0.500000 0.250445 0.250828 Al\n0.500000 0.749555 0.749172 Al\n0.000000 0.500000 0.324696 Ag\n0.000000 0.000000 0.833022 Ag\n0.000000 0.000000 0.166978 Ag\n0.000000 0.500000 0.675304 Ag\n0.500000 0.500000 0.500000 Ag\n",
"nsites": 12,
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"elements": [
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"Al",
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],
"chemical_system": "Ag-Al-Eu",
"density": 6.60211315766463,
"density_atomic": 0.04877505879724855,
"volume": 246.02738153289386,
"volume_molar": 12.346762686710928,
"formula_full": "Eu2 Al5 Ag5",
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"formula_anonymous": "A2B5C5",
"energy": -57.01068769,
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{
"id": "mp-774451",
"created_at": "2022-09-04T14:42:40.944828Z",
"structure_string": "Li4 Mn3 Fe2 Co3 O16\n1.0\n5.747322 -0.007308 -0.001802\n-2.879989 5.003847 0.001961\n-0.002702 0.002777 9.447513\nLi Mn Fe Co O\n4 3 2 3 16\ndirect\n0.334860 0.668045 0.892633 Li\n0.005094 0.000419 0.998158 Li\n0.009890 0.006181 0.496560 Li\n0.665245 0.329655 0.388355 Li\n0.660993 0.830026 0.215209 Mn\n0.830299 0.662094 0.714883 Mn\n0.830473 0.169364 0.715118 Mn\n0.326801 0.665182 0.490945 Fe\n0.662315 0.335057 0.993764 Fe\n0.168924 0.829540 0.214243 Co\n0.168647 0.336833 0.213115 Co\n0.339801 0.170443 0.714440 Co\n0.160017 0.836070 0.602031 O\n0.036447 0.513389 0.328560 O\n0.332610 0.665989 0.108763 O\n0.001437 0.000163 0.309138 O\n0.001116 0.000505 0.811070 O\n0.159725 0.324894 0.601852 O\n0.481175 0.962267 0.335550 O\n0.477318 0.512795 0.332981 O\n0.320097 0.165163 0.107507 O\n0.676980 0.838912 0.601762 O\n0.517569 0.482547 0.835292 O\n0.518823 0.036268 0.836591 O\n0.667760 0.334662 0.607210 O\n0.837149 0.677401 0.102505 O\n0.965723 0.482946 0.834878 O\n0.842712 0.163490 0.104726 O\n",
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"elements": [
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],
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"density": 4.507978143346191,
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"formula_full": "Li4 Mn3 Fe2 Co3 O16",
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"spacegroup": 8
},
{
"id": "mp-1100679",
"created_at": "2022-09-04T14:42:40.945157Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.867313 5.847922 0.000000\n-2.867313 5.847922 0.000000\n0.000000 5.810395 8.482039\nLi Mn Co O\n9 2 5 16\ndirect\n0.496648 0.496648 0.257221 Li\n0.002895 0.002895 0.745609 Li\n0.247430 0.740182 0.508204 Li\n0.753528 0.258508 0.990067 Li\n0.258508 0.753528 0.990067 Li\n0.740182 0.247430 0.508204 Li\n0.992899 0.992899 0.255214 Li\n0.505838 0.505838 0.745672 Li\n0.750170 0.750170 0.746927 Li\n0.999067 0.502354 0.995963 Mn\n0.502354 0.999067 0.995963 Mn\n0.502351 0.994707 0.508280 Co\n0.748165 0.748165 0.254661 Co\n0.248522 0.248522 0.751181 Co\n0.252054 0.252054 0.253604 Co\n0.994707 0.502351 0.508280 Co\n0.634516 0.634516 0.005571 O\n0.135923 0.135923 0.490748 O\n0.401665 0.890197 0.230442 O\n0.903887 0.370006 0.741838 O\n0.370006 0.903887 0.741838 O\n0.890197 0.401665 0.230442 O\n0.131517 0.131517 0.012985 O\n0.628304 0.628304 0.498577 O\n0.372813 0.372813 0.499097 O\n0.865400 0.865400 0.990761 O\n0.117724 0.591414 0.772840 O\n0.621108 0.108477 0.250276 O\n0.108477 0.621108 0.250276 O\n0.591414 0.117724 0.772840 O\n0.869572 0.869572 0.493817 O\n0.362160 0.362160 0.002533 O\n",
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"elements": [
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],
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"density": 4.220669432119075,
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"volume": 284.4506534212892,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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{
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