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{
"id": "mp-776633",
"created_at": "2022-09-04T14:42:09.849777Z",
"structure_string": "Zn9 Fe21 O40\n1.0\n4.278587 -4.261031 -0.001432\n-4.284330 -0.007403 -4.284571\n12.890925 17.095120 -12.862096\nZn Fe O\n9 21 40\ndirect\n0.250228 0.875640 0.125251 Zn\n0.749955 0.875192 0.125126 Zn\n0.049772 0.274360 0.324749 Zn\n0.550045 0.274808 0.324874 Zn\n0.850301 0.675386 0.526306 Zn\n0.749986 0.876376 0.624833 Zn\n0.650000 0.075000 0.725000 Zn\n0.449699 0.474614 0.923694 Zn\n0.550014 0.273624 0.825167 Zn\n0.350674 0.675796 0.025687 Fe\n0.000299 0.005622 0.001419 Fe\n0.249548 0.374485 0.125350 Fe\n0.050452 0.775515 0.324650 Fe\n0.696540 0.342653 0.048915 Fe\n0.494393 0.740318 0.248283 Fe\n0.150000 0.075000 0.225000 Fe\n0.603460 0.807347 0.401085 Fe\n0.805607 0.409682 0.201717 Fe\n0.350438 0.676436 0.525930 Fe\n0.105597 0.546063 0.651465 Fe\n0.299701 0.144378 0.448581 Fe\n0.949326 0.474204 0.424313 Fe\n0.194403 0.603937 0.798535 Fe\n0.394833 0.204428 0.599504 Fe\n0.849339 0.175929 0.525706 Fe\n0.150000 0.075000 0.725000 Fe\n0.450661 0.974071 0.924294 Fe\n0.650000 0.575000 0.725000 Fe\n0.905167 0.945572 0.850496 Fe\n0.949562 0.473564 0.924070 Fe\n0.066337 0.525043 0.075433 O\n0.532550 0.524899 0.074633 O\n0.334249 0.926366 0.274565 O\n0.440699 0.710933 0.170699 O\n0.058046 0.038329 0.078535 O\n0.960231 0.745257 0.175828 O\n0.233663 0.624957 0.374567 O\n0.433731 0.224992 0.175158 O\n0.866269 0.925008 0.274842 O\n0.145572 0.802770 0.474901 O\n0.538564 0.005526 0.073953 O\n0.339769 0.404743 0.274172 O\n0.142218 0.336606 0.474961 O\n0.051663 0.519683 0.572183 O\n0.241954 0.111671 0.371465 O\n0.767450 0.625101 0.375367 O\n0.648382 0.831904 0.479140 O\n0.965751 0.223634 0.175435 O\n0.859301 0.439067 0.279301 O\n0.347953 0.939894 0.772761 O\n0.761436 0.144474 0.376047 O\n0.546483 0.537616 0.572395 O\n0.034458 0.025768 0.572164 O\n0.669940 0.329171 0.474141 O\n0.467884 0.725638 0.677296 O\n0.947527 0.732478 0.678454 O\n0.852954 0.917392 0.771285 O\n0.248337 0.630317 0.877817 O\n0.157782 0.813394 0.975039 O\n0.549570 0.020542 0.571762 O\n0.352473 0.417522 0.771546 O\n0.447046 0.232608 0.678715 O\n0.154427 0.347230 0.975099 O\n0.832116 0.424362 0.772704 O\n0.630060 0.820829 0.975859 O\n0.952047 0.210106 0.677239 O\n0.753517 0.612384 0.877605 O\n0.265542 0.124232 0.877836 O\n0.750430 0.129458 0.878238 O\n0.651618 0.318096 0.970860 O\n",
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"formula_full": "Zn9 Fe21 O40",
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"energy": -501.54852021,
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{
"id": "mp-1516720",
"created_at": "2022-09-04T14:42:10.045538Z",
"structure_string": "Sr1 Ca1 Ti1 Nb1 O6\n1.0\n-0.000000 -3.994793 -3.994793\n3.994793 -0.000000 -3.994793\n3.994793 -3.994793 0.000000\nSr Ca Ti Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Ti\n-0.000000 -0.000000 -0.000000 Nb\n0.747307 0.252693 0.252693 O\n0.252693 0.747307 0.747307 O\n0.747307 0.252693 0.747307 O\n0.252693 0.747307 0.252693 O\n0.747307 0.747307 0.252693 O\n0.252693 0.252693 0.747307 O\n",
"nsites": 10,
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"elements": [
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"density": 4.746739546834411,
"density_atomic": 0.07843089370471645,
"volume": 127.5007784260228,
"volume_molar": 7.678276346910806,
"formula_full": "Sr1 Ca1 Ti1 Nb1 O6",
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"formula_anonymous": "ABCDE6",
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{
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"density": 16.07855409377888,
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"volume": 62.28002901354568,
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"formula_full": "Ta2 Mn1 Re1",
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{
"id": "mp-1355585",
"created_at": "2022-09-04T14:42:09.838900Z",
"structure_string": "Nd8 Ni6 O20\n1.0\n5.526719 0.000000 0.000000\n0.000000 5.445622 0.000000\n0.000000 2.568212 13.847807\nNd Ni O\n8 6 20\ndirect\n0.507182 0.888501 0.136946 Nd\n0.492818 0.111499 0.863054 Nd\n0.984031 0.306650 0.399713 Nd\n0.992818 0.388501 0.136946 Nd\n0.515969 0.806650 0.399713 Nd\n0.015969 0.693350 0.600287 Nd\n0.484031 0.193350 0.600287 Nd\n0.007182 0.611499 0.863054 Nd\n0.004301 0.851691 0.280044 Ni\n0.995699 0.148309 0.719956 Ni\n0.504301 0.648309 0.719956 Ni\n0.500000 0.500000 0.000000 Ni\n0.495699 0.351691 0.280044 Ni\n0.000000 0.000000 0.000000 Ni\n0.082662 0.944706 0.136795 O\n0.061505 0.229926 0.564592 O\n0.438495 0.729926 0.564592 O\n0.561505 0.270074 0.435408 O\n0.582662 0.555294 0.863205 O\n0.417338 0.444706 0.136795 O\n0.262020 0.902481 0.737535 O\n0.787213 0.692871 0.025424 O\n0.712787 0.192871 0.025424 O\n0.760601 0.898316 0.696265 O\n0.762020 0.597519 0.262465 O\n0.237980 0.402481 0.737535 O\n0.938495 0.770074 0.435408 O\n0.917338 0.055294 0.863205 O\n0.239399 0.101684 0.303735 O\n0.212787 0.307129 0.974576 O\n0.287213 0.807129 0.974576 O\n0.260601 0.601684 0.303735 O\n0.739399 0.398316 0.696265 O\n0.737980 0.097519 0.262465 O\n",
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"formula_full": "Nd8 Ni6 O20",
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"energy": -254.93411675,
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{
"id": "mp-1096158",
"created_at": "2022-09-04T14:42:09.851023Z",
"structure_string": "Ti1 Mn2 Re1\n1.0\n-4.857196 4.997776 7.362224\n4.857196 -4.997776 7.362224\n4.857196 4.997776 -7.362224\nTi Mn Re\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.240959 0.240959 Mn\n0.000000 0.759041 0.759041 Mn\n0.000000 0.500000 0.500000 Re\n",
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{
"id": "mp-765705",
"created_at": "2022-09-04T14:42:03.852526Z",
"structure_string": "Na1 V5 O8\n1.0\n1.501600 5.310826 0.000000\n-1.501600 5.310826 0.000000\n0.000000 2.386204 10.368071\nNa V O\n1 5 8\ndirect\n0.509486 0.490514 0.000000 Na\n0.281031 0.244902 0.873056 V\n0.267024 0.262098 0.367764 V\n0.505990 0.494010 0.500000 V\n0.755098 0.718969 0.126944 V\n0.737902 0.732976 0.632236 V\n0.158255 0.131254 0.063767 O\n0.327028 0.349628 0.183814 O\n0.138423 0.119087 0.550589 O\n0.358908 0.336611 0.670027 O\n0.650372 0.672972 0.816186 O\n0.663389 0.641092 0.329973 O\n0.868746 0.841745 0.936233 O\n0.880913 0.861577 0.449411 O\n",
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"formula_full": "Na1 V5 O8",
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{
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{
"id": "mp-1211813",
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"structure_string": "La4 B8 Ir8\n1.0\n-4.663734 -4.659151 0.000000\n-4.663734 4.659151 0.000000\n4.663734 0.000000 -7.035332\nLa B Ir\n4 8 8\ndirect\n0.625000 0.875000 0.750000 La\n0.125000 0.875000 0.750000 La\n0.125000 0.375000 0.250000 La\n0.125000 0.875000 0.250000 La\n0.388559 0.256006 0.785328 B\n0.396769 0.529322 0.785328 B\n0.743994 0.611441 0.214672 B\n0.861441 0.493994 0.714672 B\n0.470678 0.603231 0.214672 B\n0.853231 0.220678 0.714672 B\n0.506006 0.138559 0.285328 B\n0.779322 0.146769 0.285328 B\n0.181233 0.467945 0.937147 Ir\n0.755914 0.469202 0.937147 Ir\n0.532055 0.818767 0.062853 Ir\n0.068767 0.282055 0.562853 Ir\n0.530798 0.244086 0.062853 Ir\n0.494086 0.280798 0.562853 Ir\n0.717945 0.931233 0.437147 Ir\n0.719202 0.505914 0.437147 Ir\n",
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{
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"structure_string": "La4 Ga4 Pd8\n1.0\n5.920025 0.000000 0.000000\n0.000000 7.112456 0.000000\n0.000000 0.000000 7.676025\nLa Ga Pd\n4 4 8\ndirect\n0.348193 0.750000 0.033225 La\n0.151807 0.750000 0.533225 La\n0.651807 0.250000 0.966775 La\n0.848193 0.250000 0.466775 La\n0.652045 0.750000 0.379238 Ga\n0.847955 0.750000 0.879238 Ga\n0.347955 0.250000 0.620762 Ga\n0.152045 0.250000 0.120762 Ga\n0.912214 0.553050 0.176756 Pd\n0.587786 0.946950 0.676756 Pd\n0.087786 0.053050 0.823244 Pd\n0.412214 0.446950 0.323244 Pd\n0.087786 0.446950 0.823244 Pd\n0.412214 0.053050 0.323244 Pd\n0.912214 0.946950 0.176756 Pd\n0.587786 0.553050 0.676756 Pd\n",
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{
"id": "mp-1200412",
"created_at": "2022-09-04T14:42:03.842218Z",
"structure_string": "Y6 Ge26 Ir8\n1.0\n9.037430 0.000000 0.000000\n0.000000 9.037430 0.000000\n0.000000 0.000000 9.037430\nY Ge Ir\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Y\n0.500000 0.250000 0.000000 Y\n0.750000 0.000000 0.500000 Y\n0.000000 0.500000 0.250000 Y\n0.500000 0.750000 0.000000 Y\n0.250000 0.000000 0.500000 Y\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.808354 0.353663 0.500000 Ge\n0.646337 0.500000 0.808354 Ge\n0.500000 0.191646 0.646337 Ge\n0.191646 0.646337 0.500000 Ge\n0.353663 0.500000 0.191646 Ge\n0.500000 0.808354 0.353663 Ge\n0.808354 0.646337 0.500000 Ge\n0.646337 0.500000 0.191646 Ge\n0.191646 0.353663 0.500000 Ge\n0.353663 0.500000 0.808354 Ge\n0.500000 0.808354 0.646337 Ge\n0.500000 0.191646 0.353663 Ge\n0.308354 0.000000 0.853663 Ge\n0.146337 0.308354 0.000000 Ge\n0.000000 0.146337 0.691646 Ge\n0.691646 0.000000 0.146337 Ge\n0.853663 0.691646 0.000000 Ge\n0.000000 0.853663 0.308354 Ge\n0.308354 0.000000 0.146337 Ge\n0.146337 0.691646 0.000000 Ge\n0.691646 0.000000 0.853663 Ge\n0.853663 0.308354 0.000000 Ge\n0.000000 0.146337 0.308354 Ge\n0.000000 0.853663 0.691646 Ge\n0.750000 0.250000 0.750000 Ir\n0.250000 0.750000 0.250000 Ir\n0.750000 0.750000 0.250000 Ir\n0.250000 0.250000 0.750000 Ir\n0.250000 0.750000 0.750000 Ir\n0.750000 0.250000 0.250000 Ir\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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{
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"structure_string": "Cu4 H6 Cl2 O6\n1.0\n6.173300 0.000000 0.000000\n0.000000 5.741764 0.000000\n0.000000 0.060689 5.800741\nCu H Cl O\n4 6 2 6\ndirect\n0.250000 0.527073 0.007545 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.750000 0.472927 0.992455 Cu\n0.959622 0.802084 0.809926 H\n0.250000 0.173837 0.534049 H\n0.750000 0.826163 0.465951 H\n0.540378 0.802084 0.809926 H\n0.040378 0.197916 0.190074 H\n0.459622 0.197916 0.190074 H\n0.750000 0.108828 0.720541 Cl\n0.250000 0.891172 0.279459 Cl\n0.493229 0.367046 0.184623 O\n0.750000 0.669474 0.396681 O\n0.250000 0.330526 0.603319 O\n0.506771 0.632954 0.815377 O\n0.993229 0.632954 0.815377 O\n0.006771 0.367046 0.184623 O\n",
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"elements": [
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"chemical_system": "Cl-Cu-H-O",
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{
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"structure_string": "La4 Cr4 S12\n1.0\n3.828870 0.000000 0.000000\n0.000000 7.883663 0.000000\n0.000000 0.000000 13.140695\nLa Cr S\n4 4 12\ndirect\n0.250000 0.086906 0.828497 La\n0.750000 0.913094 0.171503 La\n0.250000 0.586906 0.671503 La\n0.750000 0.413094 0.328497 La\n0.250000 0.338427 0.052471 Cr\n0.750000 0.661573 0.947529 Cr\n0.250000 0.838427 0.447529 Cr\n0.750000 0.161573 0.552471 Cr\n0.250000 0.488812 0.895701 S\n0.750000 0.511188 0.104299 S\n0.250000 0.988812 0.604299 S\n0.750000 0.011188 0.395701 S\n0.250000 0.336644 0.494640 S\n0.750000 0.663356 0.505360 S\n0.250000 0.836644 0.005360 S\n0.750000 0.163356 0.994640 S\n0.750000 0.304248 0.712945 S\n0.250000 0.695752 0.287055 S\n0.750000 0.804248 0.787055 S\n0.250000 0.195752 0.212945 S\n",
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]
}