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{
"id": "mp-755675",
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"structure_string": "Li4 Al1 Cr3 O8\n1.0\n4.397224 2.538793 -0.002140\n0.001138 3.379051 4.855677\n2.925731 -5.067624 0.000021\nLi Al Cr O\n4 1 3 8\ndirect\n0.000166 0.999717 0.999968 Li\n0.999834 0.000301 0.500263 Li\n0.498933 0.000667 0.250001 Li\n0.501028 0.999328 0.749309 Li\n0.000000 0.500019 0.500732 Al\n0.500012 0.499970 0.250739 Cr\n0.000004 0.500039 0.001929 Cr\n0.499985 0.500034 0.746348 Cr\n0.754656 0.278438 0.388406 O\n0.245366 0.721527 0.609942 O\n0.258922 0.727657 0.112633 O\n0.741124 0.272336 0.884941 O\n0.234242 0.280382 0.631957 O\n0.234844 0.278567 0.149923 O\n0.765742 0.719600 0.851565 O\n0.765140 0.721417 0.371343 O\n",
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{
"id": "mp-759621",
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"structure_string": "Li2 V4 O6 F2\n1.0\n3.008561 5.197552 0.000000\n-3.008561 5.197552 0.000000\n0.000000 3.404813 4.967342\nLi V O F\n2 4 6 2\ndirect\n0.493684 0.493684 0.015695 Li\n0.136178 0.136178 0.603246 Li\n0.869733 0.869733 0.388274 V\n0.002812 0.478139 0.009208 V\n0.494033 0.494033 0.490222 V\n0.478139 0.002812 0.009208 V\n0.265506 0.745098 0.250389 O\n0.257301 0.257301 0.208211 O\n0.265532 0.265532 0.747958 O\n0.745098 0.265506 0.250389 O\n0.734471 0.734471 0.254791 O\n0.751455 0.751455 0.778626 O\n0.253848 0.727978 0.752905 F\n0.727978 0.253848 0.752905 F\n",
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{
"id": "mp-1220968",
"created_at": "2022-09-04T14:45:07.236028Z",
"structure_string": "Na1 Nd2 Se3\n1.0\n-2.114091 2.997226 6.400677\n2.114091 -2.997226 6.400677\n2.114091 2.997226 -6.400677\nNa Nd Se\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.664049 0.664049 0.000000 Nd\n0.335951 0.335951 0.000000 Nd\n0.833018 0.333018 0.500000 Se\n0.500000 0.000000 0.500000 Se\n0.166982 0.666982 0.500000 Se\n",
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},
{
"id": "mp-1097654",
"created_at": "2022-09-04T14:45:07.237921Z",
"structure_string": "Mn2 Co1 Tc1\n1.0\n-4.722794 4.795983 7.020720\n4.722794 -4.795983 7.020720\n4.722794 4.795983 -7.020720\nMn Co Tc\n2 1 1\ndirect\n0.000000 0.241959 0.241959 Mn\n0.000000 0.758041 0.758041 Mn\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Tc\n",
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{
"id": "mp-31418",
"created_at": "2022-09-04T14:45:07.253967Z",
"structure_string": "La2 Sb6 O18\n1.0\n3.318932 -4.495605 0.000000\n3.318932 4.495605 0.000000\n0.000000 0.000000 11.912551\nLa Sb O\n2 6 18\ndirect\n0.754626 0.245374 0.750000 La\n0.245374 0.754626 0.250000 La\n0.121637 0.878363 0.908300 Sb\n0.878363 0.121637 0.408300 Sb\n0.878363 0.121637 0.091700 Sb\n0.121637 0.878363 0.591700 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.943357 0.056643 0.250000 O\n0.056643 0.943357 0.750000 O\n0.104063 0.895937 0.074735 O\n0.895937 0.104063 0.574735 O\n0.895937 0.104063 0.925265 O\n0.104063 0.895937 0.425265 O\n0.336516 0.663484 0.883261 O\n0.663484 0.336516 0.383261 O\n0.417957 0.192363 0.599897 O\n0.582043 0.807637 0.099897 O\n0.192363 0.417957 0.400103 O\n0.807637 0.582043 0.900103 O\n0.582043 0.807637 0.400103 O\n0.417957 0.192363 0.900103 O\n0.807637 0.582043 0.599897 O\n0.192363 0.417957 0.099897 O\n0.336516 0.663484 0.616739 O\n0.663484 0.336516 0.116739 O\n",
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"energy": -183.80365949,
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{
"id": "mp-1195266",
"created_at": "2022-09-04T14:45:07.264854Z",
"structure_string": "Sr4 Zn4 As4 H4 O20\n1.0\n0.000000 0.000000 6.139091\n7.768117 0.000000 0.000000\n0.000000 9.424502 0.000000\nSr Zn As H O\n4 4 4 4 20\ndirect\n0.028442 0.365856 0.831969 Sr\n0.528442 0.134144 0.168031 Sr\n0.971558 0.865856 0.668031 Sr\n0.471558 0.634144 0.331969 Sr\n0.266085 0.765188 0.989566 Zn\n0.766085 0.734812 0.010434 Zn\n0.733915 0.265188 0.510434 Zn\n0.233915 0.234812 0.489566 Zn\n0.985824 0.378906 0.182901 As\n0.485824 0.121094 0.817099 As\n0.014176 0.878906 0.317099 As\n0.514176 0.621094 0.682901 As\n0.989528 0.997145 0.987259 H\n0.489528 0.502855 0.012741 H\n0.010472 0.497145 0.512741 H\n0.510472 0.002855 0.487259 H\n0.009601 0.554529 0.067966 O\n0.509601 0.945471 0.932034 O\n0.990399 0.054529 0.432034 O\n0.490399 0.445471 0.567966 O\n0.933141 0.208523 0.070648 O\n0.433141 0.291477 0.929352 O\n0.066859 0.708523 0.429352 O\n0.566859 0.791477 0.570648 O\n0.270713 0.643158 0.774114 O\n0.770713 0.856842 0.225886 O\n0.729287 0.143158 0.725886 O\n0.229287 0.356842 0.274114 O\n0.741061 0.608044 0.791477 O\n0.241061 0.891956 0.208523 O\n0.258939 0.108044 0.708523 O\n0.758939 0.391956 0.291477 O\n0.997120 0.887357 0.934023 O\n0.497120 0.612643 0.065977 O\n0.002880 0.387357 0.565977 O\n0.502880 0.112643 0.434023 O\n",
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"formula_full": "Sr4 Zn4 As4 H4 O20",
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{
"id": "mp-1029835",
"created_at": "2022-09-04T14:45:07.265473Z",
"structure_string": "Rb16 Mn16 N32\n1.0\n5.704567 0.000000 0.000000\n0.000000 11.411679 0.000000\n0.000000 0.000000 16.090589\nRb Mn N\n16 16 32\ndirect\n0.249945 0.000055 0.437507 Rb\n0.749945 0.499945 0.562493 Rb\n0.750055 0.500055 0.062493 Rb\n0.250055 0.999945 0.937507 Rb\n0.750055 0.999945 0.562493 Rb\n0.250055 0.500055 0.437507 Rb\n0.249945 0.499945 0.937507 Rb\n0.749945 0.000055 0.062493 Rb\n0.255129 0.250066 0.312506 Rb\n0.755129 0.249934 0.687494 Rb\n0.744871 0.750066 0.187494 Rb\n0.244871 0.749934 0.812506 Rb\n0.744871 0.749934 0.687494 Rb\n0.244871 0.750066 0.312506 Rb\n0.255129 0.249934 0.812506 Rb\n0.755129 0.250066 0.187494 Rb\n0.750059 0.999993 0.312537 Mn\n0.250059 0.500007 0.687463 Mn\n0.249941 0.499993 0.187463 Mn\n0.749941 0.000007 0.812537 Mn\n0.249941 0.000007 0.687463 Mn\n0.749941 0.499993 0.312537 Mn\n0.750059 0.500007 0.812537 Mn\n0.250059 0.999993 0.187463 Mn\n0.753294 0.249999 0.437508 Mn\n0.253294 0.250001 0.562492 Mn\n0.246706 0.749999 0.062492 Mn\n0.746706 0.750001 0.937508 Mn\n0.246706 0.750001 0.562492 Mn\n0.746706 0.749999 0.437508 Mn\n0.753294 0.250001 0.937508 Mn\n0.253294 0.249999 0.062492 Mn\n0.005442 0.250044 0.498943 N\n0.505442 0.249956 0.501057 N\n0.994558 0.750044 0.001057 N\n0.494558 0.749956 0.998943 N\n0.994558 0.749956 0.501057 N\n0.494558 0.750044 0.498943 N\n0.005442 0.249956 0.998943 N\n0.505442 0.250044 0.001057 N\n0.750635 0.375016 0.375060 N\n0.250635 0.124984 0.624940 N\n0.249365 0.875016 0.124940 N\n0.749365 0.624984 0.875060 N\n0.249365 0.624984 0.624940 N\n0.749365 0.875016 0.375060 N\n0.750635 0.124984 0.875060 N\n0.250635 0.375016 0.124940 N\n0.750897 0.124995 0.375036 N\n0.250897 0.375005 0.624964 N\n0.249103 0.624995 0.124964 N\n0.749103 0.875005 0.875036 N\n0.249103 0.875005 0.624964 N\n0.749103 0.624995 0.375036 N\n0.750897 0.375005 0.875036 N\n0.250897 0.124995 0.124964 N\n0.500084 0.499963 0.249932 N\n0.000084 0.000037 0.750068 N\n0.499916 0.999963 0.250068 N\n0.999916 0.500037 0.749932 N\n0.499916 0.500037 0.750068 N\n0.999916 0.999963 0.249932 N\n0.500084 0.000037 0.749932 N\n0.000084 0.499963 0.250068 N\n",
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{
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"structure_string": "K1 La1 Zr2 O6\n1.0\n-0.000000 -4.188163 -4.188163\n4.188163 -0.000000 -4.188163\n4.188163 -4.188163 0.000000\nK La Zr O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 -0.000000 -0.000000 La\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.750000 Zr\n0.000000 -0.000000 0.500000 O\n0.500000 0.500000 -0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 -0.000000 O\n0.000000 0.500000 -0.000000 O\n0.500000 -0.000000 0.500000 O\n",
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{
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{
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{
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"structure_string": "Li3 Co2 Ni2 O8\n1.0\n5.769339 0.029268 -0.047424\n-0.077598 5.799337 -0.008137\n2.791296 2.885428 4.017209\nLi Co Ni O\n3 2 2 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.231390 0.776173 0.015202 O\n0.216590 0.220219 0.023725 O\n0.242537 0.774750 0.480031 O\n0.212131 0.223909 0.534909 O\n0.787869 0.776091 0.465091 O\n0.757463 0.225250 0.519969 O\n0.783410 0.779781 0.976275 O\n0.768610 0.223827 0.984798 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.71262177860101,
"density_atomic": 0.11083904886478677,
"volume": 135.33136700134077,
"volume_molar": 5.433230275501955,
"formula_full": "Li3 Co2 Ni2 O8",
"formula_reduced": "Li3Co2(NiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -93.52457277,
"energy_per_atom": -6.234971518,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -79.67057277,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.605000Z",
"spacegroup": 2
},
{
"id": "mp-677612",
"created_at": "2022-09-04T14:45:07.596561Z",
"structure_string": "Nd12 Al3 Si15 N21 O21\n1.0\n6.727288 0.000000 0.000000\n-0.003110 6.963420 0.000000\n-0.366924 -0.230175 20.937540\nNd Al Si N O\n12 3 15 21 21\ndirect\n0.729195 0.406633 0.239293 Nd\n0.642312 0.434154 0.596912 Nd\n0.303662 0.379376 0.054261 Nd\n0.772809 0.358171 0.942830 Nd\n0.273080 0.333503 0.414636 Nd\n0.247570 0.300314 0.739575 Nd\n0.843035 0.611223 0.086927 Nd\n0.750079 0.703092 0.409407 Nd\n0.145063 0.618607 0.586894 Nd\n0.756150 0.595006 0.763457 Nd\n0.259653 0.682104 0.215466 Nd\n0.197381 0.640033 0.891409 Nd\n0.049918 0.883084 0.002635 Al\n0.989421 0.073165 0.321692 Al\n0.098786 0.152379 0.550092 Al\n0.476347 0.094988 0.166524 Si\n0.958735 0.016996 0.659190 Si\n0.461452 0.933658 0.496394 Si\n0.538073 0.898409 0.837580 Si\n0.458304 0.817488 0.063184 Si\n0.682562 0.864416 0.271475 Si\n0.310366 0.808500 0.362815 Si\n0.584726 0.901112 0.633826 Si\n0.365282 0.779083 0.706617 Si\n0.680859 0.820578 0.966793 Si\n0.792974 0.238597 0.452504 Si\n0.928789 0.157781 0.111844 Si\n0.139317 0.255713 0.195189 Si\n0.872391 0.170048 0.810098 Si\n0.199774 0.149839 0.885458 Si\n0.518199 0.724892 0.315630 N\n0.390087 0.547535 0.671400 N\n0.387970 0.330005 0.187521 N\n0.629684 0.278942 0.830684 N\n0.328126 0.144533 0.503482 N\n0.441975 0.138856 0.835771 N\n0.926521 0.810999 0.314623 N\n0.391626 0.760796 0.438798 N\n0.087863 0.677264 0.340256 N\n0.240588 0.710286 0.041410 N\n0.897654 0.679188 0.968430 N\n0.541809 0.721642 0.144217 N\n0.613959 0.874321 0.190416 N\n0.874498 0.611277 0.653834 N\n0.800046 0.801342 0.669183 N\n0.410502 0.746465 0.785764 N\n0.510576 0.794487 0.561896 N\n0.534352 0.756482 0.903213 N\n0.001339 0.494124 0.180626 N\n0.932641 0.347965 0.512424 N\n0.010043 0.419835 0.815094 N\n0.595503 0.456593 0.023686 O\n0.957982 0.303285 0.050561 O\n0.044414 0.255786 0.268940 O\n0.712076 0.208669 0.147921 O\n0.098484 0.226493 0.632798 O\n0.948686 0.197059 0.394726 O\n0.622040 0.385949 0.423413 O\n0.923066 0.152129 0.730857 O\n0.218238 0.338935 0.935284 O\n0.254087 0.009396 0.201558 O\n0.012687 0.924257 0.575750 O\n0.196411 0.973509 0.938446 O\n0.939842 0.942660 0.080782 O\n0.690609 0.018575 0.464900 O\n0.775242 0.927715 0.813969 O\n0.420862 0.049226 0.088117 O\n0.256497 0.037910 0.351112 O\n0.158011 0.898238 0.693882 O\n0.709786 0.091856 0.290582 O\n0.698476 0.117769 0.629845 O\n0.788879 0.034704 0.963222 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
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"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-Nd-O-Si",
"density": 4.84754109573696,
"density_atomic": 0.07340814188438062,
"volume": 980.8176334636221,
"volume_molar": 8.203641456400026,
"formula_full": "Nd12 Al3 Si15 N21 O21",
"formula_reduced": "Nd4AlSi5(NO)7",
"formula_anonymous": "AB4C5D7E7",
"energy": -574.8994920700001,
"energy_per_atom": -7.98471516763889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.89149207,
"band_gap": 1.3171,
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"total_magnetization": 0.0019241,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.434000Z",
"spacegroup": 1
}
]
}