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{
"id": "mp-1210448",
"created_at": "2022-09-04T14:39:19.707891Z",
"structure_string": "Na8 Ru2 N12 O26\n1.0\n6.461760 3.990136 0.000000\n-6.461760 3.990136 0.000000\n0.000000 0.965560 12.210254\nNa Ru N O\n8 2 12 26\ndirect\n0.325821 0.160646 0.693220 Na\n0.674179 0.839354 0.306780 Na\n0.839354 0.674179 0.806780 Na\n0.160646 0.325821 0.193220 Na\n0.531477 0.781515 0.620913 Na\n0.468523 0.218485 0.379087 Na\n0.218485 0.468523 0.879087 Na\n0.781515 0.531477 0.120913 Na\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n0.544907 0.924322 0.841696 N\n0.455093 0.075678 0.158304 N\n0.075678 0.455093 0.658304 N\n0.924322 0.544907 0.341696 N\n0.512230 0.260973 0.932342 N\n0.487770 0.739027 0.067658 N\n0.739027 0.487770 0.567658 N\n0.260973 0.512230 0.432342 N\n0.804990 0.150828 0.015153 N\n0.195010 0.849172 0.984847 N\n0.849172 0.195010 0.484847 N\n0.150828 0.804990 0.515153 N\n0.846766 0.068502 0.554686 O\n0.153234 0.931498 0.445314 O\n0.931498 0.153234 0.945314 O\n0.068502 0.846766 0.054686 O\n0.559294 0.030647 0.757508 O\n0.440706 0.969353 0.242492 O\n0.969353 0.440706 0.742492 O\n0.030647 0.559294 0.257508 O\n0.252598 0.868370 0.597680 O\n0.747402 0.131630 0.402320 O\n0.131630 0.747402 0.902320 O\n0.868370 0.252598 0.097680 O\n0.573838 0.343954 0.555184 O\n0.426162 0.656046 0.444816 O\n0.656046 0.426162 0.944816 O\n0.343954 0.573838 0.055184 O\n0.988823 0.011177 0.750000 O\n0.011177 0.988823 0.250000 O\n0.550055 0.761669 0.827442 O\n0.449945 0.238331 0.172558 O\n0.238331 0.449945 0.672558 O\n0.761669 0.550055 0.327442 O\n0.377935 0.259528 0.874677 O\n0.622065 0.740472 0.125323 O\n0.740472 0.622065 0.625323 O\n0.259528 0.377935 0.374677 O\n",
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],
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"formula_full": "Na8 Ru2 N12 O26",
"formula_reduced": "Na4RuN6O13",
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"updated_at": "2021-11-28T01:34:23.896000Z",
"spacegroup": 15
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{
"id": "mp-1041863",
"created_at": "2022-09-04T14:39:24.450274Z",
"structure_string": "Mn8 Zn8 Si16 O48\n1.0\n5.339660 0.000000 0.000000\n0.000000 9.207512 0.000000\n0.000000 0.000000 18.770252\nMn Zn Si O\n8 8 16 48\ndirect\n0.379897 0.988138 0.876832 Mn\n0.620103 0.011862 0.123168 Mn\n0.879897 0.011862 0.623168 Mn\n0.120103 0.988138 0.376832 Mn\n0.379897 0.488138 0.623168 Mn\n0.620103 0.511862 0.376832 Mn\n0.879897 0.511862 0.876832 Mn\n0.120103 0.488138 0.123168 Mn\n0.616155 0.148075 0.375126 Zn\n0.383845 0.851925 0.624874 Zn\n0.616155 0.648075 0.124874 Zn\n0.116155 0.851925 0.124874 Zn\n0.883845 0.148075 0.875126 Zn\n0.383845 0.351925 0.875126 Zn\n0.116155 0.351925 0.375126 Zn\n0.883845 0.648075 0.624874 Zn\n0.562461 0.662001 0.771359 Si\n0.707792 0.835224 0.475337 Si\n0.792208 0.835224 0.975337 Si\n0.937539 0.162001 0.228641 Si\n0.062461 0.337999 0.728641 Si\n0.437539 0.837999 0.271359 Si\n0.207792 0.664776 0.475337 Si\n0.707792 0.335224 0.024663 Si\n0.792208 0.335224 0.524663 Si\n0.937539 0.662001 0.271359 Si\n0.437539 0.337999 0.228641 Si\n0.562461 0.162001 0.728641 Si\n0.292208 0.164776 0.524663 Si\n0.062461 0.837999 0.771359 Si\n0.292208 0.664776 0.975337 Si\n0.207792 0.164776 0.024663 Si\n0.936317 0.504713 0.309856 O\n0.290756 0.016451 0.064586 O\n0.063683 0.495287 0.690144 O\n0.707280 0.338094 0.937120 O\n0.207280 0.161906 0.937120 O\n0.919209 0.210909 0.050828 O\n0.942567 0.662925 0.183999 O\n0.057433 0.837075 0.683999 O\n0.707280 0.838094 0.562880 O\n0.942567 0.162925 0.316001 O\n0.436317 0.495287 0.190144 O\n0.792720 0.338094 0.437120 O\n0.709244 0.983549 0.935414 O\n0.442567 0.837075 0.183999 O\n0.563683 0.004713 0.690144 O\n0.290756 0.516451 0.435414 O\n0.436317 0.995287 0.309856 O\n0.169066 0.765940 0.300829 O\n0.330934 0.765940 0.800829 O\n0.580791 0.710909 0.949172 O\n0.792720 0.838094 0.062880 O\n0.557433 0.662925 0.683999 O\n0.790756 0.483549 0.064586 O\n0.169066 0.265940 0.199171 O\n0.292720 0.161906 0.437120 O\n0.557433 0.162925 0.816001 O\n0.709244 0.483549 0.564586 O\n0.207280 0.661906 0.562880 O\n0.209244 0.516451 0.935414 O\n0.669066 0.734060 0.300829 O\n0.063683 0.995287 0.809856 O\n0.830934 0.734060 0.800829 O\n0.830934 0.234060 0.699171 O\n0.790756 0.983549 0.435414 O\n0.292720 0.661906 0.062880 O\n0.209244 0.016451 0.564586 O\n0.330934 0.265940 0.699171 O\n0.080791 0.789091 0.949172 O\n0.419209 0.789091 0.449172 O\n0.669066 0.234060 0.199171 O\n0.419209 0.289091 0.050828 O\n0.580791 0.210909 0.550828 O\n0.080791 0.289091 0.550828 O\n0.442567 0.337075 0.316001 O\n0.563683 0.504713 0.809856 O\n0.919209 0.710909 0.449172 O\n0.057433 0.337075 0.816001 O\n0.936317 0.004713 0.190144 O\n",
"nsites": 80,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Mn-O-Si-Zn",
"density": 3.922858207887908,
"density_atomic": 0.08668899851377154,
"volume": 922.8391303573669,
"volume_molar": 6.946833927310066,
"formula_full": "Mn8 Zn8 Si16 O48",
"formula_reduced": "MnZn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -623.90296218,
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"updated_at": "2021-11-28T01:34:38.157000Z",
"spacegroup": 61
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{
"id": "mp-1365006",
"created_at": "2022-09-04T14:39:16.025912Z",
"structure_string": "Zn4 Ag8 P8 O36\n1.0\n6.477103 0.000000 0.000000\n0.000000 7.175580 0.000000\n0.000000 0.000000 15.791034\nZn Ag P O\n4 8 8 36\ndirect\n0.750000 0.407599 0.775268 Zn\n0.750000 0.092401 0.275268 Zn\n0.250000 0.907599 0.724732 Zn\n0.250000 0.592401 0.224732 Zn\n0.750000 0.868208 0.882167 Ag\n0.250000 0.131792 0.117833 Ag\n0.250000 0.368208 0.617833 Ag\n0.750000 0.631792 0.382167 Ag\n0.500000 0.500000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.250000 0.879121 0.922205 P\n0.750000 0.120879 0.077795 P\n0.750000 0.379121 0.577795 P\n0.250000 0.620879 0.422205 P\n0.750000 0.882689 0.707037 P\n0.750000 0.617311 0.207037 P\n0.250000 0.382689 0.792963 P\n0.250000 0.117311 0.292963 P\n0.044397 0.112561 0.342812 O\n0.544397 0.887439 0.657188 O\n0.955603 0.612561 0.157188 O\n0.455603 0.387439 0.842812 O\n0.955603 0.887439 0.657188 O\n0.455603 0.112561 0.342812 O\n0.044397 0.387439 0.842812 O\n0.544397 0.612561 0.157188 O\n0.250000 0.804913 0.476214 O\n0.750000 0.195087 0.523786 O\n0.750000 0.304913 0.023786 O\n0.250000 0.695087 0.976214 O\n0.750000 0.617038 0.943703 O\n0.250000 0.382962 0.056297 O\n0.250000 0.117038 0.556297 O\n0.750000 0.882962 0.443703 O\n0.750000 0.699985 0.762900 O\n0.250000 0.300015 0.237100 O\n0.250000 0.199985 0.737100 O\n0.750000 0.800015 0.262900 O\n0.427491 0.625639 0.355075 O\n0.927491 0.374361 0.644925 O\n0.572509 0.125639 0.144925 O\n0.072509 0.874361 0.855075 O\n0.572509 0.374361 0.644925 O\n0.072509 0.625639 0.355075 O\n0.427491 0.874361 0.855075 O\n0.927491 0.125639 0.144925 O\n0.750000 0.954556 0.018534 O\n0.250000 0.549689 0.727141 O\n0.250000 0.950311 0.227141 O\n0.750000 0.049689 0.772859 O\n0.750000 0.545444 0.518534 O\n0.250000 0.454556 0.481466 O\n0.250000 0.045444 0.981466 O\n0.750000 0.450311 0.272859 O\n",
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],
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"density": 4.408265183514062,
"density_atomic": 0.07630265404289904,
"volume": 733.9194252471947,
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"formula_full": "Zn4 Ag8 P8 O36",
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"energy": -340.42048696,
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"updated_at": "2021-11-28T01:34:36.648000Z",
"spacegroup": 62
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{
"id": "mp-753336",
"created_at": "2022-09-04T14:39:19.844344Z",
"structure_string": "Li3 Fe2 C4 O12\n1.0\n5.547264 0.000000 0.000000\n-2.752038 -5.527821 0.000000\n-2.484727 0.363668 -8.111376\nLi Fe C O\n3 2 4 12\ndirect\n0.464147 0.918027 0.334586 Li\n0.210582 0.074889 0.652174 Li\n0.296100 0.560257 0.859027 Li\n0.673430 0.494733 0.496079 Fe\n0.906507 0.019457 0.004855 Fe\n0.366407 0.420659 0.208906 C\n0.914941 0.917199 0.295128 C\n0.696087 0.078170 0.705089 C\n0.736013 0.588818 0.796490 C\n0.194338 0.356102 0.056402 O\n0.589688 0.388728 0.251224 O\n0.111614 0.934578 0.234976 O\n0.709209 0.949908 0.189055 O\n0.917495 0.874627 0.446576 O\n0.308490 0.513204 0.315267 O\n0.586478 0.113332 0.555940 O\n0.945639 0.598125 0.751639 O\n0.554963 0.022315 0.814901 O\n0.951008 0.098471 0.760821 O\n0.486878 0.492993 0.693025 O\n0.765707 0.675092 0.938087 O\n",
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{
"id": "mp-1218623",
"created_at": "2022-09-04T14:39:16.041310Z",
"structure_string": "Sr6 La2 Cu8 O16\n1.0\n3.666652 0.000000 0.000000\n0.000000 11.057815 0.000000\n0.000000 0.000000 11.144372\nSr La Cu O\n6 2 8 16\ndirect\n0.500000 0.218279 0.259320 Sr\n0.500000 0.781721 0.759320 Sr\n0.500000 0.488472 0.467721 Sr\n0.500000 0.006287 0.530850 Sr\n0.500000 0.993713 0.030850 Sr\n0.500000 0.511528 0.967721 Sr\n0.500000 0.282000 0.738877 La\n0.500000 0.718000 0.238877 La\n0.000000 0.034657 0.786995 Cu\n0.000000 0.461874 0.216426 Cu\n0.000000 0.965343 0.286995 Cu\n0.000000 0.538126 0.716426 Cu\n0.000000 0.247773 0.498481 Cu\n0.000000 0.752227 0.998481 Cu\n0.000000 0.752715 0.498109 Cu\n0.000000 0.247285 0.998109 Cu\n0.000000 0.865174 0.616309 O\n0.000000 0.642633 0.374765 O\n0.000000 0.134826 0.116309 O\n0.000000 0.357367 0.874765 O\n0.500000 0.064251 0.801113 O\n0.500000 0.455688 0.198533 O\n0.500000 0.935749 0.301113 O\n0.500000 0.544312 0.698533 O\n0.000000 0.385047 0.607143 O\n0.000000 0.107598 0.398301 O\n0.000000 0.614953 0.107143 O\n0.000000 0.892402 0.898301 O\n0.000000 0.355074 0.361790 O\n0.000000 0.153251 0.645267 O\n0.000000 0.846749 0.145267 O\n0.000000 0.644926 0.861790 O\n",
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"density": 5.761955386763951,
"density_atomic": 0.070819909071234,
"volume": 451.8503401044033,
"volume_molar": 8.503457345508094,
"formula_full": "Sr6 La2 Cu8 O16",
"formula_reduced": "Sr3La(CuO2)4",
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"updated_at": "2021-11-28T01:34:44.500000Z",
"spacegroup": 26
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{
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