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{
"id": "mp-867594",
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"structure_string": "Li2 Ni3 P9 O28\n1.0\n7.007669 0.000000 0.000000\n-1.465132 8.890721 0.000000\n-3.115724 -3.748276 7.668467\nLi Ni P O\n2 3 9 28\ndirect\n0.691326 0.960473 0.214140 Li\n0.308674 0.039527 0.785860 Li\n0.500000 0.500000 0.000000 Ni\n0.244580 0.988747 0.247255 Ni\n0.755420 0.011253 0.752745 Ni\n0.300919 0.755333 0.444989 P\n0.792271 0.762051 0.934230 P\n0.685337 0.699174 0.415642 P\n0.170391 0.684418 0.900258 P\n0.000000 0.500000 0.500000 P\n0.314663 0.300826 0.584358 P\n0.829609 0.315582 0.099742 P\n0.699081 0.244667 0.555011 P\n0.207729 0.237949 0.065770 P\n0.410836 0.909067 0.620436 O\n0.911156 0.907924 0.116092 O\n0.308014 0.864506 0.027487 O\n0.815588 0.879422 0.547085 O\n0.727681 0.810920 0.784969 O\n0.226306 0.789629 0.287728 O\n0.642333 0.693440 0.236329 O\n0.125540 0.664528 0.709371 O\n0.583033 0.648574 0.904980 O\n0.103483 0.627908 0.427274 O\n0.460388 0.646414 0.425550 O\n0.938945 0.646823 0.900651 O\n0.235434 0.544642 0.940290 O\n0.774950 0.562296 0.455281 O\n0.764566 0.455358 0.059710 O\n0.225050 0.437704 0.544719 O\n0.539612 0.353586 0.574450 O\n0.061055 0.353177 0.099349 O\n0.416967 0.351426 0.095020 O\n0.896517 0.372092 0.572726 O\n0.357667 0.306560 0.763671 O\n0.874460 0.335472 0.290629 O\n0.272319 0.189080 0.215031 O\n0.773694 0.210371 0.712272 O\n0.691986 0.135494 0.972513 O\n0.184412 0.120578 0.452915 O\n0.589164 0.090933 0.379564 O\n0.088844 0.092076 0.883908 O\n",
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"formula_full": "Li2 Ni3 P9 O28",
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"energy": -304.70813065,
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"updated_at": "2021-11-28T01:38:07.334000Z",
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},
{
"id": "mp-1005666",
"created_at": "2022-09-04T14:47:57.954423Z",
"structure_string": "Sc6 Al6 C4 O10\n1.0\n1.638247 -2.837528 0.000000\n1.638247 2.837528 0.000000\n0.000000 0.000000 31.811934\nSc Al C O\n6 6 4 10\ndirect\n0.333333 0.666667 0.659079 Sc\n0.666667 0.333333 0.159079 Sc\n0.666667 0.333333 0.340921 Sc\n0.333333 0.666667 0.840921 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.750000 Al\n0.000000 0.000000 0.250000 Al\n0.333333 0.666667 0.431455 Al\n0.666667 0.333333 0.931455 Al\n0.666667 0.333333 0.568545 Al\n0.333333 0.666667 0.068545 Al\n0.666667 0.333333 0.454143 C\n0.333333 0.666667 0.954143 C\n0.333333 0.666667 0.545857 C\n0.666667 0.333333 0.045857 C\n0.333333 0.666667 0.373008 O\n0.666667 0.333333 0.873008 O\n0.666667 0.333333 0.626992 O\n0.333333 0.666667 0.126992 O\n0.333333 0.666667 0.750000 O\n0.666667 0.333333 0.250000 O\n0.000000 0.000000 0.809086 O\n0.000000 0.000000 0.309086 O\n0.000000 0.000000 0.190914 O\n0.000000 0.000000 0.690914 O\n",
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"elements": [
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],
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"formula_full": "Sc6 Al6 C4 O10",
"formula_reduced": "Sc3Al3C2O5",
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},
{
"id": "mp-1176654",
"created_at": "2022-09-04T14:39:26.617458Z",
"structure_string": "Li2 Mn2 F8\n1.0\n3.171528 0.000000 0.000000\n0.000000 6.417826 0.000000\n0.000000 0.000000 6.706406\nLi Mn F\n2 2 8\ndirect\n0.482944 0.000000 0.000000 Li\n0.517056 0.500000 0.500000 Li\n0.996538 0.000000 0.500000 Mn\n0.003462 0.500000 0.000000 Mn\n0.001052 0.288150 0.500000 F\n0.001052 0.711850 0.500000 F\n0.504262 0.500000 0.192320 F\n0.495738 0.000000 0.307680 F\n0.504262 0.500000 0.807680 F\n0.495738 0.000000 0.692320 F\n0.998948 0.211850 0.000000 F\n0.998948 0.788150 0.000000 F\n",
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"formula_full": "Li2 Mn2 F8",
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"spacegroup": 59
},
{
"id": "mp-15842",
"created_at": "2022-09-04T14:41:22.579422Z",
"structure_string": "Nb2 Co12 P7\n1.0\n4.420823 -7.657090 0.000000\n4.420823 7.657090 0.000000\n0.000000 0.000000 3.528475\nNb Co P\n2 12 7\ndirect\n0.666667 0.333333 0.500000 Nb\n0.333333 0.666667 0.000000 Nb\n0.117427 0.835331 0.000000 Co\n0.390325 0.439881 0.500000 Co\n0.717904 0.882573 0.000000 Co\n0.560119 0.950444 0.500000 Co\n0.212270 0.087056 0.500000 Co\n0.874786 0.787730 0.500000 Co\n0.912944 0.125214 0.500000 Co\n0.935433 0.375220 0.000000 Co\n0.624780 0.560213 0.000000 Co\n0.439787 0.064567 0.000000 Co\n0.049556 0.609675 0.500000 Co\n0.164669 0.282096 0.000000 Co\n0.000000 0.000000 0.000000 P\n0.593158 0.713138 0.500000 P\n0.709236 0.121201 0.000000 P\n0.878799 0.588035 0.000000 P\n0.411965 0.290764 0.000000 P\n0.286862 0.880020 0.500000 P\n0.119980 0.406842 0.500000 P\n",
"nsites": 21,
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"elements": [
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"volume": 238.88227101985976,
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"formula_full": "Nb2 Co12 P7",
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"formula_anonymous": "A2B7C12",
"energy": -156.99370868,
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},
{
"id": "mp-1184034",
"created_at": "2022-09-04T14:42:59.867386Z",
"structure_string": "Ga1 Ni3\n1.0\n-1.840473 1.840473 3.358188\n1.840473 -1.840473 3.358188\n1.840473 1.840473 -3.358188\nGa Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
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],
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"density": 8.970419058941685,
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"volume": 45.501309761937456,
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"formula_full": "Ga1 Ni3",
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},
{
"id": "mp-773191",
"created_at": "2022-09-04T14:41:15.706961Z",
"structure_string": "Li6 Cr3 Sb3 O16\n1.0\n3.037760 5.228731 0.000000\n-3.037760 5.228731 0.000000\n0.000000 0.030356 10.026323\nLi Cr Sb O\n6 3 3 16\ndirect\n0.339992 0.339992 0.499151 Li\n0.329367 0.329367 0.111319 Li\n0.989859 0.989859 0.996038 Li\n0.988835 0.988835 0.503057 Li\n0.669954 0.669954 0.999847 Li\n0.667215 0.667215 0.620124 Li\n0.665629 0.169433 0.784526 Cr\n0.169433 0.665629 0.784526 Cr\n0.832654 0.832654 0.283840 Cr\n0.170274 0.170274 0.784707 Sb\n0.832628 0.337342 0.284006 Sb\n0.337342 0.832628 0.284006 Sb\n0.692764 0.160676 0.390906 O\n0.484154 0.484154 0.688235 O\n0.334028 0.334028 0.895122 O\n0.001524 0.001524 0.682257 O\n0.000206 0.000206 0.177271 O\n0.160676 0.692764 0.390906 O\n0.491233 0.032379 0.677026 O\n0.032379 0.491233 0.677026 O\n0.847690 0.847690 0.879631 O\n0.154647 0.154647 0.396207 O\n0.971431 0.509692 0.175202 O\n0.509692 0.971431 0.175202 O\n0.667346 0.667346 0.397633 O\n0.843489 0.303692 0.891050 O\n0.512070 0.512070 0.172284 O\n0.303692 0.843489 0.891050 O\n",
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],
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"formula_full": "Li6 Cr3 Sb3 O16",
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"spacegroup": 8
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{
"id": "mp-1076802",
"created_at": "2022-09-04T14:45:19.126483Z",
"structure_string": "Sr3 Ca5 Fe5 Co3 O24\n1.0\n7.686218 0.000000 0.000000\n-0.001771 7.686110 0.000000\n-0.003151 -0.000275 7.701921\nSr Ca Fe Co O\n3 5 5 3 24\ndirect\n0.747160 0.251286 0.748606 Sr\n0.252914 0.251241 0.748570 Sr\n0.253067 0.748614 0.748823 Sr\n0.746870 0.251891 0.251374 Ca\n0.253021 0.251781 0.251209 Ca\n0.747075 0.748194 0.748592 Ca\n0.747122 0.748532 0.251707 Ca\n0.252944 0.748568 0.251615 Ca\n0.999202 0.999337 0.002184 Fe\n0.500556 0.999104 0.002562 Fe\n0.999107 0.999409 0.498342 Fe\n0.999274 0.500602 0.001919 Fe\n0.998938 0.500610 0.498252 Fe\n0.500703 0.999167 0.497768 Co\n0.500853 0.500836 0.002839 Co\n0.500655 0.500931 0.497439 Co\n0.999137 0.250015 0.005919 O\n0.500878 0.257559 0.005364 O\n0.999325 0.252592 0.493530 O\n0.500940 0.245868 0.491863 O\n0.997416 0.749957 0.004617 O\n0.502302 0.742628 0.004841 O\n0.997125 0.747565 0.495782 O\n0.502961 0.754119 0.495179 O\n0.997103 0.996898 0.750014 O\n0.503080 0.996066 0.745704 O\n0.999032 0.999428 0.250250 O\n0.500940 0.000021 0.254141 O\n0.996936 0.502610 0.747172 O\n0.503586 0.503520 0.751432 O\n0.999200 0.501239 0.252577 O\n0.500976 0.501153 0.248651 O\n0.748352 0.997411 0.004433 O\n0.251535 0.999222 0.006304 O\n0.747316 0.996876 0.495034 O\n0.252553 0.998513 0.493219 O\n0.747685 0.502589 0.004835 O\n0.252130 0.500655 0.007511 O\n0.739180 0.502554 0.495539 O\n0.260849 0.500836 0.494284 O\n",
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"formula_full": "Sr3 Ca5 Fe5 Co3 O24",
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{
"id": "mp-755300",
"created_at": "2022-09-04T14:45:34.752787Z",
"structure_string": "Ti3 O3\n1.0\n4.086668 0.000000 0.000000\n0.000000 4.086668 0.000000\n0.000000 0.000000 4.086668\nTi O\n3 3\ndirect\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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"formula_full": "Ti3 O3",
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{
"id": "mp-756438",
"created_at": "2022-09-04T14:46:17.256339Z",
"structure_string": "Mn3 Ni3 Te2 O16\n1.0\n5.881179 0.039924 -0.086128\n-2.906015 5.033234 0.000022\n-0.138191 -0.079735 9.189316\nMn Ni Te O\n3 3 2 16\ndirect\n0.171663 0.833995 0.211311 Mn\n0.171672 0.337684 0.211306 Mn\n0.337077 0.168538 0.713312 Mn\n0.662043 0.831044 0.210787 Ni\n0.832484 0.663802 0.710223 Ni\n0.832492 0.168702 0.710230 Ni\n0.342997 0.671503 0.490228 Te\n0.672776 0.336399 0.984865 Te\n0.178744 0.833818 0.596194 O\n0.039864 0.519925 0.336631 O\n0.313945 0.656988 0.107826 O\n0.015815 0.007913 0.305143 O\n0.008483 0.004247 0.802721 O\n0.178743 0.344929 0.596196 O\n0.467403 0.961693 0.346375 O\n0.467421 0.505753 0.346370 O\n0.342150 0.171080 0.101745 O\n0.675376 0.837701 0.592047 O\n0.501123 0.469051 0.846730 O\n0.501141 0.032085 0.846730 O\n0.657318 0.328666 0.614141 O\n0.835396 0.663193 0.095205 O\n0.958469 0.479260 0.844203 O\n0.835403 0.172231 0.095201 O\n",
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{
"id": "mp-1179949",
"created_at": "2022-09-04T14:42:51.660656Z",
"structure_string": "Na4 H4 O4\n1.0\n-3.169760 3.169586 3.396675\n3.169717 -3.169647 3.396690\n3.169663 3.169550 -3.396886\nNa H O\n4 4 4\ndirect\n0.000010 0.999956 0.000005 Na\n0.499939 0.499994 0.999970 Na\n0.499942 0.999958 0.499958 Na\n0.000015 0.499997 0.500068 Na\n0.002159 0.002157 0.499940 H\n0.998025 0.498030 0.000060 H\n0.497875 0.997878 0.000063 H\n0.502053 0.502049 0.499941 H\n0.858856 0.858856 0.499991 O\n0.141222 0.641222 0.000004 O\n0.641089 0.141086 0.000007 O\n0.358815 0.358816 0.499992 O\n",
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},
{
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"structure_string": "K1 Mg6 C1 O8\n1.0\n4.806634 0.000000 0.000000\n0.000000 4.806634 0.000000\n0.000000 0.000000 7.877478\nK Mg C O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.256319 Mg\n0.000000 0.500000 0.743681 Mg\n0.500000 0.000000 0.256319 Mg\n0.500000 0.000000 0.743681 Mg\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.336809 O\n0.000000 0.000000 0.663191 O\n0.500000 0.500000 0.249661 O\n0.500000 0.500000 0.750339 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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"elements": [
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],
"chemical_system": "C-K-Mg-O",
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{
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"structure_string": "Mn6 O6 F6\n1.0\n4.621420 0.000000 0.000000\n0.000000 4.633280 0.000000\n0.000000 0.000000 9.562060\nMn O F\n6 6 6\ndirect\n0.777895 0.017778 0.667313 Mn\n0.777895 0.017778 0.332687 Mn\n0.724229 0.953549 0.000000 Mn\n0.222105 0.517778 0.832687 Mn\n0.275771 0.453549 0.500000 Mn\n0.222105 0.517778 0.167313 Mn\n0.926591 0.811511 0.170776 O\n0.926591 0.811511 0.829224 O\n0.409459 0.690928 0.000000 O\n0.073409 0.311511 0.670776 O\n0.073409 0.311511 0.329224 O\n0.590541 0.190928 0.500000 O\n0.998160 0.781194 0.500000 F\n0.477215 0.707875 0.659568 F\n0.477215 0.707875 0.340432 F\n0.001840 0.281194 0.000000 F\n0.522785 0.207875 0.159568 F\n0.522785 0.207875 0.840432 F\n",
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"updated_at": "2021-11-28T01:35:44.059000Z",
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}
]
}