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{
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{
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{
"id": "mp-1273926",
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"structure_string": "Sr4 La4 Ti4 Mn4 O24\n1.0\n-2.764409 1.593661 4.458216\n11.688981 -6.648244 9.404720\n2.782596 4.766156 0.016368\nSr La Ti Mn O\n4 4 4 4 24\ndirect\n0.501610 0.624512 0.004297 Sr\n0.992949 0.875434 0.502258 Sr\n0.497608 0.125022 0.004423 Sr\n0.997006 0.375211 0.506753 Sr\n0.488132 0.873173 0.996768 La\n0.996545 0.123141 0.492923 La\n0.494735 0.373491 0.997702 La\n0.003755 0.623129 0.502752 La\n0.994938 0.999410 0.997221 Ti\n0.496244 0.249097 0.502090 Ti\n0.997006 0.498877 0.005623 Ti\n0.497141 0.749482 0.499599 Ti\n0.999642 0.749636 0.001282 Mn\n0.498517 0.000120 0.499789 Mn\n0.998572 0.249833 0.001374 Mn\n0.499699 0.499874 0.503223 Mn\n0.283851 0.739435 0.212638 O\n0.763231 0.985102 0.731782 O\n0.265603 0.234259 0.231550 O\n0.768799 0.486405 0.730806 O\n0.005648 0.883204 0.050222 O\n0.503470 0.133375 0.554454 O\n0.004419 0.383142 0.054526 O\n0.492809 0.633333 0.548715 O\n0.217873 0.763284 0.718373 O\n0.735197 0.015893 0.235632 O\n0.232098 0.265887 0.735314 O\n0.731011 0.514509 0.234821 O\n0.005446 0.617522 0.931499 O\n0.508178 0.867508 0.427829 O\n0.003384 0.117448 0.921966 O\n0.503740 0.367239 0.425381 O\n0.793676 0.732931 0.288501 O\n0.275155 0.982635 0.769461 O\n0.778688 0.232391 0.274966 O\n0.280809 0.483235 0.777818 O\n0.713367 0.766368 0.790692 O\n0.229001 0.018798 0.273588 O\n0.725340 0.269324 0.779557 O\n0.225119 0.517331 0.281826 O\n",
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"formula_full": "Sr4 La4 Ti4 Mn4 O24",
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{
"id": "mp-1188033",
"created_at": "2022-09-04T14:46:56.890616Z",
"structure_string": "Zr2 Ru6\n1.0\n2.856050 -4.946824 0.000000\n2.856050 4.946824 0.000000\n0.000000 0.000000 4.447447\nZr Ru\n2 6\ndirect\n0.333333 0.666667 0.750000 Zr\n0.666667 0.333333 0.250000 Zr\n0.163719 0.327437 0.250000 Ru\n0.672563 0.836281 0.250000 Ru\n0.163719 0.836281 0.250000 Ru\n0.836281 0.672563 0.750000 Ru\n0.327437 0.163719 0.750000 Ru\n0.836281 0.163719 0.750000 Ru\n",
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"volume": 125.6704130069254,
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"formula_full": "Zr2 Ru6",
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"updated_at": "2021-11-28T01:37:48.822000Z",
"spacegroup": 194
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{
"id": "mp-1223768",
"created_at": "2022-09-04T14:46:56.890911Z",
"structure_string": "In1 Ni3\n1.0\n-1.990962 -1.990962 0.000000\n0.000000 1.990962 -1.990962\n3.294028 -5.284989 -5.284989\nIn Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 In\n0.487865 0.243932 0.268203 Ni\n0.000000 0.500000 0.500000 Ni\n0.512135 0.756068 0.731797 Ni\n",
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"elements": [
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{
"id": "mp-1202990",
"created_at": "2022-09-04T14:46:56.891825Z",
"structure_string": "Dy4 B16 Ru16\n1.0\n-3.747777 3.747777 7.531393\n3.747777 -3.747777 7.531393\n3.747777 3.747777 -7.531393\nDy B Ru\n4 16 16\ndirect\n0.750000 0.750000 0.000000 Dy\n0.250000 0.250000 0.000000 Dy\n0.000000 0.500000 0.500000 Dy\n0.500000 0.000000 0.500000 Dy\n0.722351 0.415261 0.973181 B\n0.222351 0.249170 0.307090 B\n0.665261 0.472351 0.473181 B\n0.165261 0.692080 0.192910 B\n0.027649 0.834739 0.526819 B\n0.527649 0.000830 0.192910 B\n0.084739 0.777649 0.026819 B\n0.584739 0.557920 0.307090 B\n0.942080 0.915261 0.692910 B\n0.442080 0.749170 0.026819 B\n0.499170 0.972351 0.807090 B\n0.999170 0.192080 0.526819 B\n0.807920 0.334739 0.807090 B\n0.307920 0.500830 0.473181 B\n0.250830 0.277649 0.692910 B\n0.750830 0.057920 0.973181 B\n0.039485 0.572772 0.235606 Ru\n0.539485 0.303878 0.466713 Ru\n0.822772 0.789485 0.735606 Ru\n0.322772 0.587165 0.033287 Ru\n0.710515 0.677228 0.264394 Ru\n0.210515 0.946122 0.033287 Ru\n0.927228 0.460515 0.764394 Ru\n0.427228 0.662835 0.466713 Ru\n0.837165 0.072772 0.533287 Ru\n0.337165 0.803878 0.764394 Ru\n0.553878 0.289485 0.966713 Ru\n0.053878 0.087165 0.264394 Ru\n0.912835 0.177228 0.966713 Ru\n0.412835 0.446122 0.735606 Ru\n0.196122 0.960515 0.533287 Ru\n0.696122 0.162835 0.235606 Ru\n",
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"volume": 423.1387365232428,
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"formula_full": "Dy4 B16 Ru16",
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{
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"created_at": "2022-09-04T14:46:56.891976Z",
"structure_string": "Sr4 Tm8 Mg1 O16\n1.0\n3.354210 0.000000 0.000000\n0.000000 10.738386 -0.450432\n0.000000 -0.555965 12.145354\nSr Tm Mg O\n4 8 1 16\ndirect\n0.750000 0.762433 0.364350 Sr\n0.250000 0.300244 0.579878 Sr\n0.750000 0.256568 0.093585 Sr\n0.250000 0.725145 0.855992 Sr\n0.250000 0.072320 0.395707 Tm\n0.750000 0.944752 0.618806 Tm\n0.250000 0.567836 0.098993 Tm\n0.750000 0.437348 0.860263 Tm\n0.750000 0.440520 0.365976 Tm\n0.250000 0.606133 0.596150 Tm\n0.750000 0.906457 0.137337 Tm\n0.250000 0.010033 0.926059 Tm\n0.250000 0.191695 0.794791 Mg\n0.250000 0.049815 0.103852 O\n0.750000 0.879468 0.947415 O\n0.250000 0.593048 0.406553 O\n0.750000 0.465400 0.551786 O\n0.250000 0.998522 0.737266 O\n0.750000 0.985572 0.304707 O\n0.250000 0.520917 0.765616 O\n0.750000 0.488114 0.191132 O\n0.250000 0.385076 0.986851 O\n0.750000 0.610574 0.975937 O\n0.250000 0.894734 0.492501 O\n0.750000 0.122603 0.520196 O\n0.750000 0.145904 0.908131 O\n0.250000 0.773509 0.176412 O\n0.750000 0.735331 0.655629 O\n0.250000 0.298677 0.360348 O\n",
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{
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"created_at": "2022-09-04T14:46:56.892195Z",
"structure_string": "Yb3 Ge4 Pd4\n1.0\n-2.096464 3.587088 6.958400\n2.096464 -3.587088 6.958400\n2.096464 3.587088 -6.958400\nYb Ge Pd\n3 4 4\ndirect\n0.000000 0.000000 0.000000 Yb\n0.626892 0.126892 0.500000 Yb\n0.373108 0.873108 0.500000 Yb\n0.322596 0.500000 0.822596 Ge\n0.677404 0.500000 0.177404 Ge\n0.779436 0.779436 0.000000 Ge\n0.220564 0.220564 0.000000 Ge\n0.626306 0.325337 0.300969 Pd\n0.975632 0.674663 0.300969 Pd\n0.024368 0.325337 0.699031 Pd\n0.373694 0.674663 0.699031 Pd\n",
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{
"id": "mp-1261307",
"created_at": "2022-09-04T14:46:56.894550Z",
"structure_string": "Mg4 V8 Si12 O48\n1.0\n-5.834650 5.834650 5.897257\n5.834650 -5.834650 5.897257\n5.834650 5.834650 -5.897257\nMg V Si O\n4 8 12 48\ndirect\n0.750000 0.750000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.250000 0.250000 0.000000 Mg\n0.875000 0.125000 0.250000 V\n0.875000 0.625000 0.250000 V\n0.375000 0.125000 0.250000 V\n0.375000 0.625000 0.250000 V\n0.375000 0.125000 0.750000 V\n0.875000 0.625000 0.750000 V\n0.375000 0.625000 0.750000 V\n0.875000 0.125000 0.750000 V\n0.250000 0.750000 0.500000 Si\n0.625000 0.249731 0.124731 Si\n0.750269 0.875000 0.375269 Si\n0.125000 0.500269 0.875269 Si\n0.250269 0.875000 0.875269 Si\n0.499731 0.375000 0.624731 Si\n0.750000 0.250000 0.500000 Si\n0.999731 0.375000 0.124731 Si\n0.000000 0.000000 0.000000 Si\n0.125000 0.000269 0.375269 Si\n0.625000 0.749731 0.624731 Si\n0.500000 0.500000 0.000000 Si\n0.061912 0.702948 0.450149 O\n0.476226 0.620957 0.438080 O\n0.067123 0.129043 0.355270 O\n0.984660 0.323456 0.259801 O\n0.265340 0.025140 0.838796 O\n0.452948 0.502799 0.141036 O\n0.361763 0.311912 0.858964 O\n0.788146 0.726226 0.355270 O\n0.775140 0.436345 0.259801 O\n0.370957 0.432877 0.644730 O\n0.474860 0.234660 0.161204 O\n0.879043 0.023774 0.561920 O\n0.176544 0.515340 0.740199 O\n0.073456 0.313655 0.838796 O\n0.461854 0.317123 0.438080 O\n0.997201 0.047052 0.858964 O\n0.182877 0.038146 0.561920 O\n0.188088 0.138237 0.141036 O\n0.186345 0.426544 0.161204 O\n0.252799 0.611763 0.549851 O\n0.797052 0.438088 0.549851 O\n0.773774 0.711854 0.644730 O\n0.063655 0.724860 0.740199 O\n0.888237 0.247201 0.450149 O\n0.688088 0.547052 0.049851 O\n0.273774 0.629043 0.061920 O\n0.682877 0.120957 0.144730 O\n0.765340 0.926544 0.240199 O\n0.484660 0.224860 0.661204 O\n0.297052 0.747201 0.358964 O\n0.388237 0.938088 0.641036 O\n0.961854 0.523774 0.144730 O\n0.974860 0.813655 0.240199 O\n0.379043 0.817123 0.855270 O\n0.275140 0.015340 0.338796 O\n0.870957 0.226226 0.938080 O\n0.573456 0.734660 0.759801 O\n0.676544 0.936345 0.661204 O\n0.288146 0.932877 0.061920 O\n0.752799 0.202948 0.641036 O\n0.567123 0.211854 0.938080 O\n0.561912 0.111763 0.358964 O\n0.563655 0.823456 0.338796 O\n0.497201 0.638237 0.950149 O\n0.952948 0.811912 0.950149 O\n0.976226 0.538146 0.855270 O\n0.686345 0.525140 0.759801 O\n0.861763 0.002799 0.049851 O\n",
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"formula_full": "Mg4 V8 Si12 O48",
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{
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"structure_string": "Si16 Ni40 P24\n1.0\n4.912999 0.000000 0.000000\n0.000000 5.942429 0.000000\n0.000000 0.000000 34.272159\nSi Ni P\n16 40 24\ndirect\n0.695911 0.417667 0.123794 Si\n0.804089 0.917667 0.876206 Si\n0.804089 0.417667 0.623794 Si\n0.219523 0.090114 0.226985 Si\n0.219523 0.590114 0.273015 Si\n0.195911 0.082333 0.123794 Si\n0.695911 0.917667 0.376206 Si\n0.280477 0.590114 0.773015 Si\n0.195911 0.582333 0.376206 Si\n0.780477 0.909886 0.773015 Si\n0.780477 0.409886 0.726985 Si\n0.304089 0.582333 0.876206 Si\n0.719523 0.409886 0.226985 Si\n0.719523 0.909886 0.273015 Si\n0.304089 0.082333 0.623794 Si\n0.280477 0.090114 0.726985 Si\n0.004665 0.199163 0.673800 Ni\n0.511550 0.300613 0.975974 Ni\n0.492021 0.705199 0.628027 Ni\n0.992021 0.794801 0.628027 Ni\n0.499815 0.718101 0.719061 Ni\n0.011550 0.199387 0.975974 Ni\n0.992021 0.294801 0.871973 Ni\n0.498722 0.788806 0.432180 Ni\n0.007979 0.705199 0.128027 Ni\n0.495335 0.699163 0.326200 Ni\n0.488450 0.199387 0.475974 Ni\n0.498722 0.288806 0.067820 Ni\n0.000185 0.718101 0.219061 Ni\n0.504665 0.300837 0.673800 Ni\n0.501278 0.211194 0.567820 Ni\n0.011550 0.699387 0.524026 Ni\n0.000185 0.218101 0.280939 Ni\n0.988450 0.300613 0.475974 Ni\n0.995335 0.300837 0.173800 Ni\n0.499815 0.218101 0.780939 Ni\n0.488450 0.699387 0.024026 Ni\n0.999815 0.281899 0.780939 Ni\n0.500185 0.281899 0.280939 Ni\n0.492021 0.205199 0.871973 Ni\n0.507979 0.794801 0.128027 Ni\n0.999815 0.781899 0.719061 Ni\n0.001278 0.788806 0.932180 Ni\n0.001278 0.288806 0.567820 Ni\n0.998722 0.711194 0.432180 Ni\n0.501278 0.711194 0.932180 Ni\n0.500185 0.781899 0.219061 Ni\n0.504665 0.800837 0.826200 Ni\n0.988450 0.800613 0.024026 Ni\n0.495335 0.199163 0.173800 Ni\n0.995335 0.800837 0.326200 Ni\n0.007979 0.205199 0.371973 Ni\n0.998722 0.211194 0.067820 Ni\n0.511550 0.800613 0.524026 Ni\n0.507979 0.294801 0.371973 Ni\n0.004665 0.699163 0.826200 Ni\n0.205365 0.072587 0.425491 P\n0.685964 0.936609 0.673352 P\n0.813291 0.434454 0.023335 P\n0.185964 0.063391 0.826648 P\n0.685964 0.436609 0.826648 P\n0.314036 0.063391 0.326648 P\n0.686709 0.934454 0.976665 P\n0.705365 0.927413 0.074509 P\n0.813291 0.934454 0.476665 P\n0.186709 0.065546 0.523335 P\n0.185964 0.563391 0.673352 P\n0.794635 0.427413 0.925491 P\n0.205365 0.572587 0.074509 P\n0.705365 0.427413 0.425491 P\n0.313291 0.065546 0.023335 P\n0.294635 0.572587 0.574509 P\n0.814036 0.436609 0.326648 P\n0.294635 0.072587 0.925491 P\n0.186709 0.565546 0.976665 P\n0.686709 0.434454 0.523335 P\n0.313291 0.565546 0.476665 P\n0.794635 0.927413 0.574509 P\n0.314036 0.563391 0.173352 P\n0.814036 0.936609 0.173352 P\n",
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"elements": [
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],
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"density": 5.875683594544798,
"density_atomic": 0.07995356735052117,
"volume": 1000.5807451877071,
"volume_molar": 7.532047611582581,
"formula_full": "Si16 Ni40 P24",
"formula_reduced": "Si2Ni5P3",
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"energy": -480.33757914,
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"updated_at": "2021-11-28T01:37:51.533000Z",
"spacegroup": 61
},
{
"id": "mp-30221",
"created_at": "2022-09-04T14:46:56.902066Z",
"structure_string": "Ba10 P10 I6\n1.0\n2.303654 21.578861 0.000000\n-2.303654 21.578861 0.000000\n0.000000 0.404030 9.563611\nBa P I\n10 10 6\ndirect\n0.940367 0.940367 0.792846 Ba\n0.059633 0.059633 0.207154 Ba\n0.958338 0.958338 0.350972 Ba\n0.041662 0.041662 0.649028 Ba\n0.361533 0.361533 0.586654 Ba\n0.638467 0.638467 0.413346 Ba\n0.342029 0.342029 0.047440 Ba\n0.657971 0.657971 0.952560 Ba\n0.260080 0.260080 0.777951 Ba\n0.739920 0.739920 0.222049 Ba\n0.790892 0.790892 0.972249 P\n0.209108 0.209108 0.027751 P\n0.820216 0.820216 0.782751 P\n0.179784 0.179784 0.217249 P\n0.869363 0.869363 0.826338 P\n0.130637 0.130637 0.173662 P\n0.436600 0.436600 0.559992 P\n0.563400 0.563400 0.440008 P\n0.485821 0.485821 0.604132 P\n0.514179 0.514179 0.395868 P\n0.875031 0.875031 0.299538 I\n0.124969 0.124969 0.700462 I\n0.289852 0.289852 0.395564 I\n0.710148 0.710148 0.604436 I\n0.448861 0.448861 0.067981 I\n0.551139 0.551139 0.932019 I\n",
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],
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"density": 4.269036077727443,
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"formula_full": "Ba10 P10 I6",
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},
{
"id": "mp-864922",
"created_at": "2022-09-04T14:46:56.906585Z",
"structure_string": "Mg1 Zn1 Au2\n1.0\n0.000000 3.245903 3.245903\n3.245903 0.000000 3.245903\n3.245903 3.245903 0.000000\nMg Zn Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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],
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}
]
}