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{
"id": "mp-1071811",
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"structure_string": "Dy1 Cd1 Ni4\n1.0\n0.000000 3.509644 3.509644\n3.509644 0.000000 3.509644\n3.509644 3.509644 0.000000\nDy Cd Ni\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Cd\n0.625874 0.625874 0.122379 Ni\n0.625874 0.122379 0.625874 Ni\n0.122379 0.625874 0.625874 Ni\n0.625874 0.625874 0.625874 Ni\n",
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{
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"density_atomic": 0.06569446448251173,
"volume": 487.10344550443205,
"volume_molar": 9.166892229714621,
"formula_full": "Sm8 Si4 Se4 O16",
"formula_reduced": "Sm2SiSeO4",
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"energy": -261.20061432,
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"updated_at": "2021-11-28T01:37:45.936000Z",
"spacegroup": 57
},
{
"id": "mp-1021349",
"created_at": "2022-09-04T14:46:57.797493Z",
"structure_string": "Mg12 Ti2 Cr2\n1.0\n4.919683 0.000000 0.000000\n0.000000 6.206111 0.000000\n0.000000 0.000000 10.851569\nMg Ti Cr\n12 2 2\ndirect\n0.000000 0.741980 0.082929 Mg\n0.000000 0.258020 0.082929 Mg\n0.000000 0.000000 0.335689 Mg\n0.500000 0.258574 0.415255 Mg\n0.500000 0.741426 0.415255 Mg\n0.500000 0.000000 0.166800 Mg\n0.000000 0.241980 0.582929 Mg\n0.000000 0.758020 0.582929 Mg\n0.000000 0.500000 0.835689 Mg\n0.500000 0.758574 0.915255 Mg\n0.500000 0.241426 0.915255 Mg\n0.500000 0.500000 0.666800 Mg\n0.000000 0.500000 0.321154 Ti\n0.000000 0.000000 0.821154 Ti\n0.500000 0.500000 0.179990 Cr\n0.500000 0.000000 0.679990 Cr\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.462764348848285,
"density_atomic": 0.048291510254376495,
"volume": 331.3211766565113,
"volume_molar": 12.470392266214608,
"formula_full": "Mg12 Ti2 Cr2",
"formula_reduced": "Mg6TiCr",
"formula_anonymous": "ABC6",
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"spacegroup": 38
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{
"id": "mp-758146",
"created_at": "2022-09-04T14:46:57.798451Z",
"structure_string": "Li4 Co4 C4 O16\n1.0\n9.424042 0.000000 0.000000\n0.000000 3.153996 0.000000\n0.000000 3.016846 9.192725\nLi Co C O\n4 4 4 16\ndirect\n0.592496 0.427672 0.816370 Li\n0.092496 0.572328 0.683630 Li\n0.907504 0.427672 0.316370 Li\n0.407504 0.572328 0.183630 Li\n0.882086 0.794827 0.948774 Co\n0.382086 0.205173 0.551226 Co\n0.617914 0.794827 0.448774 Co\n0.117914 0.205173 0.051226 Co\n0.331433 0.902329 0.862360 C\n0.831433 0.097671 0.637640 C\n0.168567 0.902329 0.362360 C\n0.668567 0.097671 0.137640 C\n0.254190 0.778271 0.984918 O\n0.002278 0.359044 0.884609 O\n0.463652 0.874213 0.871046 O\n0.762251 0.952931 0.761126 O\n0.262251 0.047069 0.738874 O\n0.963652 0.125787 0.628954 O\n0.502278 0.640956 0.615391 O\n0.754190 0.221729 0.515082 O\n0.245810 0.778271 0.484918 O\n0.497722 0.359044 0.384609 O\n0.036348 0.874213 0.371046 O\n0.737749 0.952931 0.261126 O\n0.237749 0.047069 0.238874 O\n0.536348 0.125787 0.128954 O\n0.997722 0.640956 0.115391 O\n0.745810 0.221729 0.015082 O\n",
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"volume": 273.2389574329893,
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"formula_full": "Li4 Co4 C4 O16",
"formula_reduced": "LiCoCO4",
"formula_anonymous": "ABCD4",
"energy": -200.30190309,
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"updated_at": "2021-11-28T01:37:50.462000Z",
"spacegroup": 14
},
{
"id": "mp-1327460",
"created_at": "2022-09-04T14:46:57.804432Z",
"structure_string": "Mg12 V8 Ge12 O48\n1.0\n-6.066210 6.066210 6.066210\n6.066210 -6.066210 6.066210\n6.066210 6.066210 -6.066210\nMg V Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Mg\n0.750000 0.625000 0.875000 Mg\n0.625000 0.875000 0.750000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.250000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.750000 0.125000 0.375000 Mg\n0.250000 0.375000 0.125000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.250000 0.375000 Mg\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.417171 0.816882 0.789513 O\n0.872342 0.399711 0.082829 O\n0.100289 0.972631 0.683118 O\n0.527369 0.627658 0.710487 O\n0.683118 0.082829 0.710487 O\n0.627658 0.710487 0.527369 O\n0.627658 0.417171 0.100289 O\n0.710487 0.527369 0.627658 O\n0.816882 0.527369 0.399711 O\n0.972631 0.789513 0.872342 O\n0.789513 0.872342 0.972631 O\n0.710487 0.683118 0.082829 O\n0.417171 0.100289 0.627658 O\n0.399711 0.816882 0.527369 O\n0.082829 0.710487 0.683118 O\n0.100289 0.627658 0.417171 O\n0.527369 0.399711 0.816882 O\n0.082829 0.872342 0.399711 O\n0.972631 0.683118 0.100289 O\n0.183118 0.472631 0.600289 O\n0.683118 0.100289 0.972631 O\n0.789513 0.417171 0.816882 O\n0.399711 0.082829 0.872342 O\n0.872342 0.972631 0.789513 O\n0.582829 0.183118 0.210487 O\n0.127658 0.600289 0.917171 O\n0.899711 0.027369 0.316882 O\n0.472631 0.372342 0.289513 O\n0.316882 0.917171 0.289513 O\n0.372342 0.289513 0.472631 O\n0.372342 0.582829 0.899711 O\n0.289513 0.472631 0.372342 O\n0.127658 0.027369 0.210487 O\n0.600289 0.917171 0.127658 O\n0.210487 0.582829 0.183118 O\n0.183118 0.210487 0.582829 O\n0.316882 0.899711 0.027369 O\n0.027369 0.316882 0.899711 O\n0.917171 0.127658 0.600289 O\n0.472631 0.600289 0.183118 O\n0.899711 0.372342 0.582829 O\n0.917171 0.289513 0.316882 O\n0.600289 0.183118 0.472631 O\n0.582829 0.899711 0.372342 O\n0.289513 0.316882 0.917171 O\n0.210487 0.127658 0.027369 O\n0.027369 0.210487 0.127658 O\n0.816882 0.789513 0.417171 O\n",
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],
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"density": 4.349485538179926,
"density_atomic": 0.08959374156781671,
"volume": 892.9195120112842,
"volume_molar": 6.7216087358530805,
"formula_full": "Mg12 V8 Ge12 O48",
"formula_reduced": "Mg3V2(GeO4)3",
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"spacegroup": 230
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{
"id": "mp-766471",
"created_at": "2022-09-04T14:46:57.814422Z",
"structure_string": "Li6 Mn4 C6 O18 F2\n1.0\n7.713597 3.800007 0.000000\n-7.713597 3.800007 0.000000\n0.000000 1.211786 6.365986\nLi Mn C O F\n6 4 6 18 2\ndirect\n0.570746 0.242603 0.476146 Li\n0.943896 0.177894 0.320124 Li\n0.942722 0.163850 0.820058 Li\n0.242603 0.570746 0.976146 Li\n0.163850 0.942722 0.320058 Li\n0.177894 0.943896 0.820124 Li\n0.621920 0.248606 0.970551 Mn\n0.701294 0.680661 0.155726 Mn\n0.680661 0.701294 0.655726 Mn\n0.248606 0.621920 0.470551 Mn\n0.320134 0.316529 0.006111 C\n0.948086 0.557075 0.191076 C\n0.941312 0.558139 0.694672 C\n0.316529 0.320134 0.506111 C\n0.558139 0.941312 0.194672 C\n0.557075 0.948086 0.691076 C\n0.323038 0.167047 0.031027 O\n0.293079 0.156840 0.527494 O\n0.475521 0.023183 0.764578 O\n0.731493 0.085205 0.088798 O\n0.740239 0.055855 0.607437 O\n0.497476 0.490019 0.457755 O\n0.751916 0.447245 0.205162 O\n0.156840 0.293079 0.027494 O\n0.756264 0.486655 0.698046 O\n0.023183 0.475521 0.264578 O\n0.977807 0.451089 0.798389 O\n0.167047 0.323038 0.531027 O\n0.055855 0.740239 0.107437 O\n0.085205 0.731493 0.588798 O\n0.490019 0.497476 0.957755 O\n0.486655 0.756264 0.198046 O\n0.447245 0.751916 0.705162 O\n0.451089 0.977807 0.298389 O\n0.878076 0.876924 0.861238 F\n0.876924 0.878076 0.361238 F\n",
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"volume": 373.19603135358636,
"volume_molar": 6.242886199679639,
"formula_full": "Li6 Mn4 C6 O18 F2",
"formula_reduced": "Li3Mn2C3O9F",
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"spacegroup": 9
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{
"id": "mp-568301",
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"structure_string": "Bi2 Br6\n1.0\n6.369353 3.716769 0.000000\n-6.369353 3.716769 0.000000\n0.000000 2.532673 7.090146\nBi Br\n2 6\ndirect\n0.831029 0.168971 0.000000 Bi\n0.168971 0.831029 0.000000 Bi\n0.955667 0.587932 0.754861 Br\n0.412068 0.044333 0.245139 Br\n0.587932 0.955667 0.754861 Br\n0.044333 0.412068 0.245139 Br\n0.229627 0.229627 0.779550 Br\n0.770373 0.770373 0.220450 Br\n",
"nsites": 8,
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],
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"volume": 335.6959200437042,
"volume_molar": 25.270101038261146,
"formula_full": "Bi2 Br6",
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{
"id": "mp-1193007",
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"structure_string": "Na2 V2 H4 I4 O18\n1.0\n5.339220 0.000000 0.000000\n0.000000 9.161893 0.000000\n0.000000 3.245308 8.659957\nNa V H I O\n2 2 4 4 18\ndirect\n0.741753 0.040147 0.172121 Na\n0.241753 0.959853 0.827879 Na\n0.717059 0.725622 0.113385 V\n0.217059 0.274378 0.886615 V\n0.048618 0.105657 0.412523 H\n0.548618 0.894343 0.587477 H\n0.213495 0.030570 0.317492 H\n0.713495 0.969430 0.682508 H\n0.399559 0.378986 0.187049 I\n0.899559 0.621014 0.812951 I\n0.325411 0.678171 0.433597 I\n0.825411 0.321829 0.566403 I\n0.452149 0.259521 0.060951 O\n0.952149 0.740479 0.939049 O\n0.645469 0.523421 0.074135 O\n0.145469 0.476579 0.925865 O\n0.592684 0.259380 0.344126 O\n0.092684 0.740620 0.655874 O\n0.557472 0.579987 0.578363 O\n0.057472 0.420013 0.421637 O\n0.440688 0.878511 0.375668 O\n0.940688 0.121489 0.624332 O\n0.472005 0.613494 0.276141 O\n0.972005 0.386506 0.723859 O\n0.547790 0.883867 0.027643 O\n0.047790 0.116133 0.972357 O\n0.928539 0.773871 0.221362 O\n0.428539 0.226129 0.778638 O\n0.086440 0.113512 0.306039 O\n0.586440 0.886488 0.693961 O\n",
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"formula_full": "Na2 V2 H4 I4 O18",
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{
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}