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{
"id": "mp-769705",
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"structure_string": "Cd4 Co8 O16\n1.0\n5.066793 0.000000 0.000000\n0.073537 5.908892 0.000000\n0.015390 0.177484 11.009410\nCd Co O\n4 8 16\ndirect\n0.974463 0.258712 0.249674 Cd\n0.645318 0.246426 0.749989 Cd\n0.356029 0.752081 0.249907 Cd\n0.027164 0.741214 0.750278 Cd\n0.991035 0.753589 0.011752 Co\n0.007392 0.247352 0.988612 Co\n0.992422 0.748576 0.489552 Co\n0.008050 0.248053 0.510540 Co\n0.499571 0.999767 0.999925 Co\n0.502235 0.999350 0.505572 Co\n0.499340 0.499532 0.999739 Co\n0.498028 0.499826 0.495191 Co\n0.835940 0.977427 0.900026 O\n0.821748 0.997828 0.614244 O\n0.848779 0.502460 0.594097 O\n0.833973 0.480409 0.889679 O\n0.667684 0.743952 0.096746 O\n0.668486 0.756697 0.403161 O\n0.686805 0.249272 0.085002 O\n0.686794 0.251311 0.414025 O\n0.314666 0.744950 0.586555 O\n0.313047 0.752498 0.913875 O\n0.331081 0.250327 0.597171 O\n0.331359 0.255094 0.902775 O\n0.166310 0.020582 0.103064 O\n0.152854 0.004009 0.405579 O\n0.162631 0.517830 0.105596 O\n0.176796 0.500876 0.387673 O\n",
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],
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},
{
"id": "mp-35197",
"created_at": "2022-09-04T14:40:25.993525Z",
"structure_string": "Sm2 Sb4 Te8\n1.0\n-4.949598 4.949598 4.661639\n4.949598 -4.949598 4.661639\n4.949598 4.949598 -4.661639\nSm Sb Te\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.924961 0.375000 0.049961 Sb\n0.625000 0.674961 0.549961 Sb\n0.325039 0.875000 0.950039 Sb\n0.125000 0.075039 0.450039 Sb\n0.871807 0.625486 0.871710 Te\n0.374514 0.246224 0.246321 Te\n0.250097 0.503776 0.628290 Te\n0.378193 0.749903 0.253679 Te\n0.875486 0.621807 0.371710 Te\n0.496224 0.124514 0.746321 Te\n0.753776 0.000097 0.128290 Te\n0.999903 0.128193 0.753679 Te\n",
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"elements": [
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"density": 6.574209413849109,
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"volume": 456.81303183978923,
"volume_molar": 19.6499455624398,
"formula_full": "Sm2 Sb4 Te8",
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"formula_anonymous": "AB2C4",
"energy": -60.56370604000001,
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},
{
"id": "mp-765632",
"created_at": "2022-09-04T14:40:26.038881Z",
"structure_string": "Li7 Mn11 O24\n1.0\n2.887130 5.185925 0.000000\n-2.887130 5.185925 0.000000\n0.000000 0.279089 14.588588\nLi Mn O\n7 11 24\ndirect\n0.520705 0.520705 0.356224 Li\n0.479295 0.479295 0.643776 Li\n0.500000 0.500000 0.500000 Li\n0.842222 0.842222 0.044374 Li\n0.828034 0.828034 0.301222 Li\n0.171966 0.171966 0.698778 Li\n0.157778 0.157778 0.955626 Li\n0.837056 0.837056 0.659500 Mn\n0.500000 0.000000 0.500000 Mn\n0.334596 0.334596 0.167860 Mn\n0.162944 0.162944 0.340500 Mn\n0.338456 0.838145 0.166874 Mn\n0.000000 0.500000 0.500000 Mn\n0.838145 0.338456 0.166874 Mn\n0.665404 0.665404 0.832140 Mn\n0.500000 0.500000 0.000000 Mn\n0.661544 0.161855 0.833126 Mn\n0.161855 0.661544 0.833126 Mn\n0.646997 0.136577 0.585080 O\n0.678188 0.678188 0.578962 O\n0.321812 0.321812 0.421038 O\n0.178211 0.178211 0.567228 O\n0.353003 0.863423 0.414920 O\n0.863423 0.353003 0.414920 O\n0.207506 0.660982 0.091257 O\n0.014583 0.461637 0.244084 O\n0.136577 0.646997 0.585080 O\n0.020528 0.020528 0.247814 O\n0.821789 0.821789 0.432772 O\n0.155400 0.155400 0.093497 O\n0.514770 0.514770 0.234995 O\n0.661301 0.661301 0.094597 O\n0.844600 0.844600 0.906503 O\n0.538363 0.985417 0.755916 O\n0.660982 0.207506 0.091257 O\n0.339018 0.792494 0.908743 O\n0.792494 0.339018 0.908743 O\n0.461637 0.014583 0.244084 O\n0.338699 0.338699 0.905403 O\n0.485230 0.485230 0.765005 O\n0.979472 0.979472 0.752186 O\n0.985417 0.538363 0.755916 O\n",
"nsites": 42,
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"elements": [
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],
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"density": 3.9413628246847794,
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"volume": 436.8535066788368,
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"formula_full": "Li7 Mn11 O24",
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"formula_anonymous": "A7B11C24",
"energy": -316.69996452000004,
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"spacegroup": 12
},
{
"id": "mp-1212601",
"created_at": "2022-09-04T14:40:25.981463Z",
"structure_string": "Na3 W6 N2 O31\n1.0\n10.322641 0.669631 2.470363\n5.160256 8.623594 1.939143\n1.985982 -0.415220 8.625714\nNa W N O\n3 6 2 31\ndirect\n0.500000 0.000000 0.000000 Na\n0.640580 0.214160 0.103010 Na\n0.359420 0.785840 0.896990 Na\n0.100317 0.337463 0.267886 W\n0.899683 0.662537 0.732114 W\n0.257878 0.323755 0.556068 W\n0.742122 0.676245 0.443932 W\n0.104343 0.650975 0.314909 W\n0.895657 0.349025 0.685091 W\n0.792764 0.194454 0.331995 N\n0.207236 0.805546 0.668005 N\n0.451596 0.436351 0.887139 O\n0.548404 0.563649 0.112861 O\n0.286738 0.196257 0.367851 O\n0.713262 0.803743 0.632149 O\n0.128356 0.229031 0.671623 O\n0.871644 0.770969 0.328377 O\n0.144462 0.506363 0.170140 O\n0.855538 0.493637 0.829860 O\n0.836652 0.095108 0.233238 O\n0.163348 0.904892 0.766762 O\n0.667606 0.333158 0.351748 O\n0.332394 0.666842 0.648252 O\n0.140956 0.215624 0.112902 O\n0.859044 0.784376 0.887098 O\n0.194692 0.753164 0.170606 O\n0.805308 0.246836 0.829394 O\n0.363226 0.212055 0.184706 O\n0.636774 0.787945 0.815294 O\n0.297767 0.460362 0.370413 O\n0.702233 0.539638 0.629587 O\n0.547173 0.662413 0.170999 O\n0.452827 0.337587 0.829001 O\n0.131384 0.485482 0.720410 O\n0.868616 0.514518 0.279590 O\n0.000000 0.500000 0.500000 O\n0.245673 0.110039 0.984315 O\n0.754327 0.889961 0.015685 O\n0.017196 0.741028 0.530673 O\n0.982804 0.258972 0.469327 O\n0.449665 0.188050 0.577381 O\n0.550335 0.811950 0.422619 O\n",
"nsites": 42,
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"elements": [
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"N",
"O"
],
"chemical_system": "N-Na-O-W",
"density": 4.015633318207088,
"density_atomic": 0.0598862807662462,
"volume": 701.3292437367813,
"volume_molar": 10.055960535445823,
"formula_full": "Na3 W6 N2 O31",
"formula_reduced": "Na3W6N2O31",
"formula_anonymous": "A2B3C6D31",
"energy": -296.02647161000004,
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},
{
"id": "mp-1178074",
"created_at": "2022-09-04T14:40:25.982751Z",
"structure_string": "Li15 Fe15 Si1 O32\n1.0\n6.686662 0.000000 0.000000\n-0.021718 10.630382 0.000000\n-0.014703 -0.085634 10.677618\nLi Fe Si O\n15 15 1 32\ndirect\n0.754759 0.904641 0.899451 Li\n0.495526 0.905277 0.650287 Li\n0.514320 0.838279 0.167383 Li\n0.249731 0.660859 0.658072 Li\n0.253329 0.599682 0.166758 Li\n0.998147 0.593360 0.410633 Li\n0.002521 0.662195 0.894604 Li\n0.501409 0.339572 0.095182 Li\n0.499534 0.403410 0.594132 Li\n0.750885 0.403313 0.841185 Li\n0.750054 0.341800 0.341772 Li\n0.000871 0.158895 0.839024 Li\n0.996543 0.093762 0.339215 Li\n0.248476 0.093519 0.096004 Li\n0.249130 0.159285 0.594677 Li\n0.246349 0.910028 0.909493 Fe\n0.996485 0.904629 0.659339 Fe\n0.244814 0.833495 0.398889 Fe\n0.746998 0.657591 0.663543 Fe\n0.500993 0.661567 0.910329 Fe\n0.751952 0.595973 0.165235 Fe\n0.500923 0.586551 0.415125 Fe\n0.000736 0.408937 0.590739 Fe\n0.252678 0.404559 0.838013 Fe\n0.003889 0.338225 0.092146 Fe\n0.248645 0.338376 0.339570 Fe\n0.501097 0.157639 0.840652 Fe\n0.749306 0.160750 0.593582 Fe\n0.499302 0.091716 0.338454 Fe\n0.755408 0.089372 0.089965 Fe\n0.000132 0.845757 0.155308 Si\n0.468814 0.916341 0.332701 O\n0.791391 0.908250 0.098630 O\n0.207794 0.899297 0.087508 O\n0.019147 0.890439 0.302596 O\n0.016184 0.842862 0.831167 O\n0.232501 0.845286 0.577576 O\n0.752550 0.829377 0.617041 O\n0.486489 0.833949 0.854097 O\n0.263099 0.659469 0.349025 O\n0.989376 0.692975 0.116179 O\n0.514031 0.660957 0.089700 O\n0.739666 0.634709 0.336078 O\n0.739393 0.597519 0.836767 O\n0.505959 0.593667 0.593642 O\n0.990708 0.587413 0.602721 O\n0.261356 0.584087 0.850073 O\n0.764873 0.417480 0.148513 O\n0.489307 0.406401 0.404072 O\n0.009608 0.400003 0.412619 O\n0.240196 0.403331 0.168397 O\n0.238325 0.344050 0.667187 O\n0.013428 0.342370 0.913699 O\n0.490474 0.329115 0.902139 O\n0.762626 0.332740 0.655247 O\n0.989433 0.167820 0.155567 O\n0.258318 0.166687 0.399992 O\n0.738644 0.154534 0.415124 O\n0.515952 0.149641 0.164524 O\n0.509700 0.097999 0.669348 O\n0.742072 0.094414 0.912724 O\n0.259804 0.088138 0.905442 O\n0.988040 0.084862 0.655943 O\n",
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{
"id": "mp-1031896",
"created_at": "2022-09-04T14:40:25.987830Z",
"structure_string": "Hf1 Mg6 Ni1 O8\n1.0\n9.178854 0.000000 0.000000\n0.000000 4.284951 0.000000\n0.000000 0.000000 4.284951\nHf Mg Ni O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Hf\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.226677 0.000000 0.500000 Mg\n0.773323 0.000000 0.500000 Mg\n0.226677 0.500000 0.000000 Mg\n0.773323 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Ni\n0.274298 0.000000 0.000000 O\n0.725702 0.000000 0.000000 O\n0.244336 0.500000 0.500000 O\n0.755664 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Hf1 Mg6 Ni1 O8",
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{
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"structure_string": "Li1 Fe6 O4 F8\n1.0\n-5.110824 5.123727 3.092534\n-0.194764 4.924611 -3.090812\n-4.904886 0.200483 -3.083994\nLi Fe O F\n1 6 4 8\ndirect\n0.169293 0.829073 0.326580 Li\n0.845551 0.632338 0.664516 Fe\n0.674039 0.349877 0.310005 Fe\n0.352054 0.681113 0.668593 Fe\n0.160710 0.323346 0.353679 Fe\n0.511644 0.977698 0.016806 Fe\n0.984514 0.980490 0.987239 Fe\n0.340481 0.977901 0.357766 O\n0.683958 0.649665 0.010209 O\n0.007718 0.289954 0.700517 O\n0.000820 0.678681 0.298176 O\n0.656451 0.039968 0.625612 F\n0.336649 0.359361 0.959082 F\n0.309646 0.887477 0.935543 F\n0.984493 0.194482 0.252008 F\n0.647511 0.557073 0.572929 F\n0.041722 0.766151 0.717314 F\n0.358161 0.461076 0.410509 F\n0.684587 0.114273 0.082919 F\n",
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{
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"structure_string": "Na12 W2 N8\n1.0\n7.528577 0.000000 0.000000\n0.000000 7.528577 0.000000\n0.000000 0.000000 5.819558\nNa W N\n12 2 8\ndirect\n0.500000 0.000000 0.637463 Na\n0.000000 0.500000 0.862537 Na\n0.000000 0.500000 0.362537 Na\n0.500000 0.000000 0.137463 Na\n0.205943 0.205943 0.500000 Na\n0.794057 0.794057 0.500000 Na\n0.705943 0.705943 0.000000 Na\n0.294057 0.294057 0.000000 Na\n0.205943 0.794057 0.500000 Na\n0.794057 0.205943 0.500000 Na\n0.705943 0.294057 0.000000 Na\n0.294057 0.705943 0.000000 Na\n0.500000 0.500000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.500000 0.284670 0.324037 N\n0.500000 0.715330 0.324037 N\n0.000000 0.784670 0.175963 N\n0.000000 0.215330 0.175963 N\n0.284670 0.500000 0.675963 N\n0.715330 0.500000 0.675963 N\n0.784670 0.000000 0.824037 N\n0.215330 0.000000 0.824037 N\n",
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{
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}