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{
"id": "mp-1062055",
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{
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"structure_string": "Zn2 Ni4 O8\n1.0\n5.121411 -2.940480 0.000000\n5.121411 2.940480 0.000000\n3.433123 0.000000 4.805096\nZn Ni O\n2 4 8\ndirect\n0.004003 0.004003 0.004003 Zn\n0.624389 0.624389 0.624389 Zn\n0.246910 0.246910 0.246910 Ni\n0.627474 0.120530 0.627474 Ni\n0.627474 0.627474 0.120530 Ni\n0.120530 0.627474 0.627474 Ni\n0.849987 0.374627 0.374627 O\n0.374627 0.374627 0.849987 O\n0.374627 0.849987 0.374627 O\n0.375192 0.375192 0.375192 O\n0.870335 0.870335 0.870335 O\n0.870828 0.412798 0.870828 O\n0.870828 0.870828 0.412798 O\n0.412798 0.870828 0.870828 O\n",
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{
"id": "mp-1095819",
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},
{
"id": "mp-1225530",
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"structure_string": "Dy1 Ho1 Mn4\n1.0\n0.000000 3.625296 3.625296\n3.625296 0.000000 3.625296\n3.625296 3.625296 0.000000\nDy Ho Mn\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Ho\n0.625028 0.625028 0.124915 Mn\n0.625028 0.124915 0.625028 Mn\n0.124915 0.625028 0.625028 Mn\n0.625028 0.625028 0.625028 Mn\n",
"nsites": 6,
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"density": 9.535004131725724,
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"volume": 95.29287090569989,
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"formula_full": "Dy1 Ho1 Mn4",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "mp-1087474",
"created_at": "2022-09-04T14:43:05.443315Z",
"structure_string": "Pr2 Cl2 O4\n1.0\n3.813390 0.000000 0.000000\n0.000000 6.549150 0.000000\n0.000000 2.354835 6.271633\nPr Cl O\n2 2 4\ndirect\n0.250000 0.691164 0.164179 Pr\n0.750000 0.308836 0.835821 Pr\n0.750000 0.735969 0.477386 Cl\n0.250000 0.264031 0.522614 Cl\n0.750000 0.915239 0.956712 O\n0.250000 0.084761 0.043288 O\n0.750000 0.455380 0.118291 O\n0.250000 0.544620 0.881709 O\n",
"nsites": 8,
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"Cl",
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],
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"density": 4.417896100857976,
"density_atomic": 0.05107556617492719,
"volume": 156.6306670512675,
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"formula_full": "Pr2 Cl2 O4",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:01.758000Z",
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},
{
"id": "mp-757443",
"created_at": "2022-09-04T14:43:06.792979Z",
"structure_string": "Co3 Ni2 Te3 O16\n1.0\n2.998858 5.072300 0.000000\n-2.998858 5.072300 0.000000\n0.000000 0.017113 9.173155\nCo Ni Te O\n3 2 3 16\ndirect\n0.831061 0.831061 0.787842 Co\n0.661260 0.168842 0.289022 Co\n0.168842 0.661260 0.289022 Co\n0.678951 0.678951 0.491726 Ni\n0.345889 0.345889 0.025352 Ni\n0.828749 0.335908 0.785877 Te\n0.335908 0.828749 0.785877 Te\n0.165016 0.165016 0.289330 Te\n0.836807 0.322706 0.399608 O\n0.511540 0.511540 0.662187 O\n0.670179 0.670179 0.904621 O\n0.994714 0.994714 0.672918 O\n0.995015 0.995015 0.183127 O\n0.322706 0.836807 0.399608 O\n0.959389 0.524599 0.669248 O\n0.524599 0.959389 0.669248 O\n0.167005 0.167005 0.899697 O\n0.840078 0.840078 0.384660 O\n0.483467 0.045501 0.163971 O\n0.045501 0.483467 0.163971 O\n0.337484 0.337484 0.396572 O\n0.678575 0.160849 0.896731 O\n0.479464 0.479464 0.177113 O\n0.160849 0.678575 0.896731 O\n",
"nsites": 24,
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"elements": [
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"Ni",
"Te",
"O"
],
"chemical_system": "Co-Ni-O-Te",
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"formula_full": "Co3 Ni2 Te3 O16",
"formula_reduced": "Co3Ni2Te3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -150.54209484,
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"spacegroup": 8
},
{
"id": "mp-1175032",
"created_at": "2022-09-04T14:43:05.178622Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-2.980975 0.000000 0.000000\n1.217320 7.507148 0.000000\n-0.219450 -2.997952 -9.685940\nLi Mn Co O\n7 2 3 12\ndirect\n0.823951 0.661752 0.748551 Li\n0.174603 0.336333 0.245848 Li\n0.514428 0.011565 0.754738 Li\n0.166011 0.331852 0.759661 Li\n0.492757 0.997029 0.251027 Li\n0.831979 0.668579 0.246050 Li\n0.654965 0.327067 0.991325 Li\n0.003993 0.006632 0.999752 Mn\n0.331385 0.666866 0.499519 Mn\n0.005756 0.001297 0.500126 Co\n0.330956 0.655188 0.003974 Co\n0.659606 0.328536 0.499234 Co\n0.439461 0.844216 0.898394 O\n0.712177 0.493511 0.379930 O\n0.070442 0.150891 0.881696 O\n0.736120 0.520794 0.886980 O\n0.090298 0.164203 0.385793 O\n0.388634 0.837751 0.386385 O\n0.242845 0.501346 0.615436 O\n0.554157 0.143989 0.109169 O\n0.946285 0.835854 0.613857 O\n0.621286 0.166916 0.614887 O\n0.941235 0.828148 0.110492 O\n0.266671 0.519683 0.117176 O\n",
"nsites": 24,
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"elements": [
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"O"
],
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"volume": 216.75797553584925,
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "mp-1226804",
"created_at": "2022-09-04T14:43:05.195718Z",
"structure_string": "Ce3 Ge1 S2\n1.0\n-2.060638 2.904419 6.154720\n2.060638 -2.904419 6.154720\n2.060638 2.904419 -6.154720\nCe Ge S\n3 1 2\ndirect\n0.328154 0.328154 0.000000 Ce\n0.000000 0.000000 0.000000 Ce\n0.671846 0.671846 0.000000 Ce\n0.500000 0.000000 0.500000 Ge\n0.165026 0.665026 0.500000 S\n0.834974 0.334974 0.500000 S\n",
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"spacegroup": 71
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{
"id": "mp-1177763",
"created_at": "2022-09-04T14:43:05.199331Z",
"structure_string": "Li6 V10 P14 O58\n1.0\n6.360285 -0.016474 -0.013337\n3.127583 9.935122 -0.060801\n1.796731 -0.195028 19.188152\nLi V P O\n6 10 14 58\ndirect\n0.313696 0.094653 0.496382 Li\n0.347413 0.387150 0.751291 Li\n0.181490 0.669271 0.845137 Li\n0.896850 0.884229 0.070231 Li\n0.861188 0.327455 0.136734 Li\n0.656492 0.605394 0.248001 Li\n0.078492 0.042985 0.652683 V\n0.329333 0.312245 0.017090 V\n0.404267 0.141016 0.164055 V\n0.087201 0.753494 0.199840 V\n0.209207 0.364334 0.393305 V\n0.798070 0.641115 0.603336 V\n0.914452 0.245113 0.805850 V\n0.605084 0.859604 0.831349 V\n0.657420 0.692624 0.983453 V\n0.924799 0.960382 0.350138 V\n0.143518 0.433961 0.227233 P\n0.044298 0.683486 0.452638 P\n0.172988 0.643517 0.026937 P\n0.387935 0.046097 0.337167 P\n0.258801 0.722018 0.575600 P\n0.424738 0.202221 0.848807 P\n0.084553 0.918669 0.806580 P\n0.917158 0.081665 0.192636 P\n0.575607 0.795682 0.153325 P\n0.751532 0.281823 0.421298 P\n0.619355 0.954905 0.659918 P\n0.822079 0.362746 0.975170 P\n0.963442 0.317943 0.544558 P\n0.865389 0.563653 0.769587 P\n0.012303 0.300972 0.022124 O\n0.085936 0.155820 0.165562 O\n0.005330 0.061106 0.836992 O\n0.066674 0.173074 0.568671 O\n0.179504 0.495607 0.040818 O\n0.143152 0.345023 0.490223 O\n0.386862 0.102199 0.262609 O\n0.301249 0.334583 0.172703 O\n0.410494 0.166547 0.066549 O\n0.154065 0.718404 0.096738 O\n0.012700 0.818167 0.283666 O\n0.316948 0.158380 0.394143 O\n0.128443 0.568449 0.399438 O\n0.205199 0.565598 0.220528 O\n0.227762 0.377215 0.299240 O\n0.218816 0.257885 0.807252 O\n0.103628 0.651766 0.613628 O\n0.108452 0.551470 0.776057 O\n0.388265 0.045793 0.646181 O\n0.250149 0.693818 0.492498 O\n0.493083 0.050918 0.858459 O\n0.377686 0.274178 0.920948 O\n0.113361 0.913321 0.726700 O\n0.194164 0.875747 0.585104 O\n0.609366 0.355598 0.018773 O\n0.698452 0.169390 0.164580 O\n0.226555 0.959867 0.350423 O\n0.513786 0.354512 0.406782 O\n0.399954 0.758091 0.202953 O\n0.596800 0.253176 0.802677 O\n0.496489 0.643615 0.588428 O\n0.775938 0.041124 0.645702 O\n0.306565 0.834077 0.833677 O\n0.376446 0.648877 0.978486 O\n0.821494 0.127529 0.413529 O\n0.885857 0.084377 0.272456 O\n0.601195 0.726863 0.081288 O\n0.538735 0.946791 0.139970 O\n0.755265 0.313640 0.503723 O\n0.621080 0.954786 0.349349 O\n0.901528 0.446002 0.220520 O\n0.905247 0.352194 0.382564 O\n0.788158 0.733051 0.190555 O\n0.783282 0.616960 0.697365 O\n0.812478 0.428821 0.777397 O\n0.887174 0.427878 0.598991 O\n0.688758 0.833652 0.609950 O\n0.988681 0.176371 0.715191 O\n0.855414 0.291693 0.904384 O\n0.589577 0.831191 0.931862 O\n0.703498 0.663370 0.822986 O\n0.616349 0.902021 0.736944 O\n0.870611 0.650992 0.506099 O\n0.813674 0.511947 0.961070 O\n0.949240 0.823685 0.423102 O\n0.984640 0.940626 0.158841 O\n0.924479 0.838233 0.834232 O\n0.962329 0.721039 0.991513 O\n",
"nsites": 88,
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"elements": [
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],
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"density": 2.616904969282494,
"density_atomic": 0.07250767979440705,
"volume": 1213.6645421494782,
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"formula_full": "Li6 V10 P14 O58",
"formula_reduced": "Li3V5P7O29",
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"energy": -694.3814575600001,
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"spacegroup": 1
},
{
"id": "mp-764720",
"created_at": "2022-09-04T14:43:05.220419Z",
"structure_string": "Li2 Fe4 B4 O12\n1.0\n5.245050 0.000000 0.000000\n-2.606059 4.591663 0.000000\n-0.007632 -0.283188 10.131905\nLi Fe B O\n2 4 4 12\ndirect\n0.331186 0.348646 0.843532 Li\n0.664558 0.660568 0.121877 Li\n0.322804 0.979403 0.621074 Fe\n0.993483 0.679107 0.873086 Fe\n0.003038 0.327170 0.120501 Fe\n0.668144 0.011977 0.367943 Fe\n0.667982 0.005917 0.870877 B\n0.991425 0.325510 0.623653 B\n0.997868 0.667012 0.367711 B\n0.332709 0.997821 0.120542 B\n0.727539 0.107885 0.566851 O\n0.924691 0.260020 0.905199 O\n0.425389 0.023194 0.820861 O\n0.014080 0.590770 0.660497 O\n0.352931 0.264657 0.109490 O\n0.217638 0.273221 0.646671 O\n0.772378 0.719282 0.345514 O\n0.644945 0.737322 0.887125 O\n0.978476 0.402896 0.332086 O\n0.575514 0.976737 0.167395 O\n0.076860 0.740243 0.084631 O\n0.264007 0.885849 0.423642 O\n",
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"formula_full": "Li2 Fe4 B4 O12",
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"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:43:05.134830Z",
"structure_string": "Er4 Th2 O2 F20\n1.0\n-4.090948 4.090948 6.137336\n4.090948 -4.090948 6.137336\n4.090948 4.090948 -6.137336\nEr Th O F\n4 2 2 20\ndirect\n0.240942 0.759058 0.000000 Er\n0.240942 0.240942 0.481884 Er\n0.759058 0.240942 0.000000 Er\n0.759058 0.759058 0.518116 Er\n0.759117 0.759117 0.000000 Th\n0.240883 0.240883 0.000000 Th\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.116909 0.895220 0.221689 F\n0.104780 0.326470 0.221689 F\n0.104780 0.883091 0.778311 F\n0.673530 0.895220 0.778311 F\n0.883091 0.104780 0.778311 F\n0.895220 0.673530 0.778311 F\n0.895220 0.116909 0.221689 F\n0.326470 0.104780 0.221689 F\n0.184201 0.500000 0.684201 F\n0.493757 0.493757 0.664905 F\n0.493757 0.828852 0.000000 F\n0.500000 0.184201 0.684201 F\n0.171148 0.171148 0.664905 F\n0.506243 0.171148 0.000000 F\n0.500000 0.815799 0.315799 F\n0.506243 0.506243 0.335095 F\n0.171148 0.506243 0.000000 F\n0.815799 0.500000 0.315799 F\n0.828852 0.828852 0.335095 F\n0.828852 0.493757 0.000000 F\n",
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],
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"density_atomic": 0.06815068436800004,
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"volume_molar": 8.836508122914287,
"formula_full": "Er4 Th2 O2 F20",
"formula_reduced": "Er2ThOF10",
"formula_anonymous": "ABC2D10",
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"is_stable": null,
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"updated_at": "2021-11-28T01:36:12.316000Z",
"spacegroup": 139
},
{
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"structure_string": "K1 Na2 Nb1 F6\n1.0\n0.000000 4.578629 4.578629\n4.578629 0.000000 4.578629\n4.578629 4.578629 0.000000\nK Na Nb F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Nb\n0.772904 0.227096 0.227096 F\n0.227096 0.227096 0.772904 F\n0.227096 0.772904 0.772904 F\n0.227096 0.772904 0.227096 F\n0.772904 0.227096 0.772904 F\n0.772904 0.772904 0.227096 F\n",
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],
"chemical_system": "F-K-Na-Nb",
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"density_atomic": 0.05209111341759021,
"volume": 191.97132378098075,
"volume_molar": 11.560783336926017,
"formula_full": "K1 Na2 Nb1 F6",
"formula_reduced": "KNa2NbF6",
"formula_anonymous": "ABC2D6",
"energy": -53.08438023,
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"energy_uncorrected": -50.31238023,
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"updated_at": "2021-11-28T01:35:59.376000Z",
"spacegroup": 225
}
]
}