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{
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{
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"structure_string": "Li3 Co3 Te1 O8\n1.0\n5.263947 -3.025274 0.000000\n5.263947 3.025274 0.000000\n3.525274 0.000000 4.943062\nLi Co Te O\n3 3 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Te\n0.736608 0.736608 0.736608 O\n0.770960 0.228622 0.228622 O\n0.228622 0.770960 0.228622 O\n0.263392 0.263392 0.263392 O\n0.228622 0.228622 0.770960 O\n0.229040 0.771378 0.771378 O\n0.771378 0.229040 0.771378 O\n0.771378 0.771378 0.229040 O\n",
"nsites": 15,
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"elements": [
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"formula_full": "Li3 Co3 Te1 O8",
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},
{
"id": "mp-1218799",
"created_at": "2022-09-04T14:39:38.419410Z",
"structure_string": "Sr3 Cu3 Pb3 Cl1 O8\n1.0\n3.870427 0.000000 0.000000\n0.000000 3.909287 0.000000\n0.000000 0.307140 19.932177\nSr Cu Pb Cl O\n3 3 3 1 8\ndirect\n0.000000 0.517451 0.718959 Sr\n0.000000 0.484243 0.273846 Sr\n0.000000 0.501854 0.097515 Sr\n0.500000 0.004589 0.812921 Cu\n0.500000 0.995121 0.185153 Cu\n0.000000 0.497776 0.500098 Cu\n0.500000 0.000909 0.586515 Pb\n0.500000 0.997807 0.409524 Pb\n0.000000 0.495730 0.896697 Pb\n0.500000 0.004375 0.017658 Cl\n0.000000 0.002751 0.826534 O\n0.500000 0.495691 0.176503 O\n0.000000 0.996595 0.175165 O\n0.500000 0.503827 0.824593 O\n0.500000 0.024562 0.696927 O\n0.500000 0.980461 0.300763 O\n0.000000 0.600704 0.591561 O\n0.000000 0.395554 0.409067 O\n",
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"formula_full": "Sr3 Cu3 Pb3 Cl1 O8",
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"spacegroup": 6
},
{
"id": "mp-1234144",
"created_at": "2022-09-04T14:39:09.320239Z",
"structure_string": "Ca1 Si6 O12\n1.0\n5.756732 0.000000 2.026517\n2.513685 6.660741 2.049208\n0.635748 -0.245089 7.383872\nCa Si O\n1 6 12\ndirect\n0.495326 0.250000 0.750000 Ca\n0.375791 0.316039 0.305521 Si\n0.997351 0.183961 0.194479 Si\n0.624387 0.696665 0.680235 Si\n0.001286 0.803335 0.819765 Si\n0.995661 0.250000 0.750000 Si\n0.999912 0.750000 0.250000 Si\n0.740699 0.439900 0.728273 O\n0.908872 0.060100 0.771727 O\n0.246501 0.559090 0.276198 O\n0.081789 0.940910 0.223802 O\n0.258157 0.254323 0.561319 O\n0.073800 0.245677 0.938681 O\n0.319710 0.719691 0.727016 O\n0.766416 0.780309 0.772984 O\n0.678653 0.270973 0.292150 O\n0.241777 0.229027 0.207850 O\n0.927641 0.752517 0.061112 O\n0.741270 0.747483 0.438888 O\n",
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"density": 2.4084388709090367,
"density_atomic": 0.06879339605150207,
"volume": 276.18930145236146,
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"formula_full": "Ca1 Si6 O12",
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"energy": -149.38597099,
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"spacegroup": 5
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{
"id": "mp-1205547",
"created_at": "2022-09-04T14:39:21.048503Z",
"structure_string": "Ba2 Gd1 Ta1 O6\n1.0\n0.000000 4.298628 4.298628\n4.298628 0.000000 4.298628\n4.298628 4.298628 0.000000\nBa Gd Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Ta\n0.765872 0.234128 0.234128 O\n0.234128 0.765872 0.765872 O\n0.234128 0.765872 0.234128 O\n0.765872 0.234128 0.765872 O\n0.234128 0.234128 0.765872 O\n0.765872 0.765872 0.234128 O\n",
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],
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"density": 7.4093959224456,
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"volume": 158.8618388803419,
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"formula_full": "Ba2 Gd1 Ta1 O6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "mp-761150",
"created_at": "2022-09-04T14:39:41.414879Z",
"structure_string": "Li8 V4 P6 O24\n1.0\n4.561465 7.565120 0.000000\n-4.561465 7.565120 0.000000\n0.000000 4.814773 7.154888\nLi V P O\n8 4 6 24\ndirect\n0.206052 0.209486 0.452337 Li\n0.790514 0.793948 0.047663 Li\n0.427367 0.806747 0.701085 Li\n0.806747 0.427367 0.201085 Li\n0.193253 0.572633 0.798915 Li\n0.572633 0.193253 0.298915 Li\n0.209486 0.206052 0.952337 Li\n0.793948 0.790514 0.547663 Li\n0.139538 0.640466 0.145269 V\n0.359534 0.860462 0.354731 V\n0.640466 0.139538 0.645269 V\n0.860462 0.359534 0.854731 V\n0.739847 0.553921 0.460782 P\n0.446079 0.260153 0.039218 P\n0.035236 0.964764 0.750000 P\n0.964764 0.035236 0.250000 P\n0.553921 0.739847 0.960782 P\n0.260153 0.446079 0.539218 P\n0.570374 0.726551 0.469275 O\n0.879387 0.590694 0.256369 O\n0.702976 0.385290 0.492977 O\n0.614710 0.297024 0.007023 O\n0.409306 0.120613 0.243631 O\n0.273449 0.429626 0.030725 O\n0.013180 0.129603 0.784378 O\n0.058626 0.778326 0.910080 O\n0.129603 0.013180 0.284378 O\n0.778326 0.058626 0.410080 O\n0.811871 0.532401 0.604459 O\n0.532401 0.811871 0.104459 O\n0.467599 0.188129 0.895541 O\n0.188129 0.467599 0.395541 O\n0.221674 0.941374 0.589920 O\n0.870397 0.986820 0.715622 O\n0.941374 0.221674 0.089920 O\n0.986820 0.870397 0.215622 O\n0.726551 0.570374 0.969275 O\n0.590694 0.879387 0.756369 O\n0.385290 0.702976 0.992977 O\n0.297024 0.614710 0.507023 O\n0.120613 0.409306 0.743631 O\n0.429626 0.273449 0.530725 O\n",
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{
"id": "mp-1105399",
"created_at": "2022-09-04T14:39:30.287102Z",
"structure_string": "La4 Mo2 O10\n1.0\n-4.513000 4.513000 3.049011\n4.513000 -4.513000 3.049011\n4.513000 4.513000 -3.049011\nLa Mo O\n4 2 10\ndirect\n0.392136 0.178350 0.570487 La\n0.607864 0.821650 0.429513 La\n0.821650 0.392136 0.213786 La\n0.178350 0.607864 0.786214 La\n0.204368 0.204368 0.000000 Mo\n0.795632 0.795632 0.000000 Mo\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.454818 0.360319 0.284403 O\n0.075916 0.170415 0.715597 O\n0.170415 0.454818 0.094499 O\n0.360319 0.075916 0.905501 O\n0.545182 0.639681 0.715597 O\n0.924084 0.829585 0.284403 O\n0.829585 0.545182 0.905501 O\n0.639681 0.924084 0.094499 O\n",
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"volume": 248.39888927943602,
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"formula_full": "La4 Mo2 O10",
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"energy": -140.93183655,
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{
"id": "mp-1041482",
"created_at": "2022-09-04T14:39:30.798204Z",
"structure_string": "Zn8 Si16 Sn8 O48\n1.0\n5.447991 0.000000 0.000000\n0.000000 9.375474 0.000000\n0.000000 0.000000 19.414786\nZn Si Sn O\n8 16 8 48\ndirect\n0.617419 0.142457 0.374183 Zn\n0.382581 0.857543 0.625817 Zn\n0.617419 0.642457 0.125817 Zn\n0.117419 0.857543 0.125817 Zn\n0.882581 0.142457 0.874183 Zn\n0.382581 0.357543 0.874183 Zn\n0.117419 0.357543 0.374183 Zn\n0.882581 0.642457 0.625817 Zn\n0.533630 0.661694 0.764947 Si\n0.692291 0.837068 0.482698 Si\n0.807709 0.837068 0.982698 Si\n0.966370 0.161694 0.235053 Si\n0.033630 0.338306 0.735053 Si\n0.466370 0.838306 0.264947 Si\n0.192291 0.662932 0.482698 Si\n0.692291 0.337068 0.017302 Si\n0.807709 0.337068 0.517302 Si\n0.966370 0.661694 0.264947 Si\n0.466370 0.338306 0.235053 Si\n0.533630 0.161694 0.735053 Si\n0.307709 0.162932 0.517302 Si\n0.033630 0.838306 0.764947 Si\n0.307709 0.662932 0.982698 Si\n0.192291 0.162932 0.017302 Si\n0.380232 0.973974 0.880359 Sn\n0.619768 0.026026 0.119641 Sn\n0.880232 0.026026 0.619641 Sn\n0.119768 0.973974 0.380359 Sn\n0.380232 0.473974 0.619641 Sn\n0.619768 0.526026 0.380359 Sn\n0.880232 0.526026 0.880359 Sn\n0.119768 0.473974 0.119641 Sn\n0.954016 0.507943 0.303522 O\n0.229402 0.008429 0.052807 O\n0.045984 0.492057 0.696478 O\n0.704728 0.331490 0.931910 O\n0.204728 0.168510 0.931910 O\n0.929805 0.235987 0.042850 O\n0.953004 0.661236 0.179561 O\n0.046996 0.838764 0.679561 O\n0.704728 0.831490 0.568090 O\n0.953004 0.161236 0.320439 O\n0.454016 0.492057 0.196478 O\n0.795272 0.331490 0.431910 O\n0.770598 0.991571 0.947193 O\n0.453004 0.838764 0.179561 O\n0.545984 0.007943 0.696478 O\n0.229402 0.508429 0.447193 O\n0.454016 0.992057 0.303522 O\n0.219835 0.745608 0.289306 O\n0.280165 0.745608 0.789306 O\n0.570195 0.735987 0.957150 O\n0.795272 0.831490 0.068090 O\n0.546996 0.661236 0.679561 O\n0.729402 0.491571 0.052807 O\n0.219835 0.245608 0.210694 O\n0.295272 0.168510 0.431910 O\n0.546996 0.161236 0.820439 O\n0.770598 0.491571 0.552807 O\n0.204728 0.668510 0.568090 O\n0.270598 0.508429 0.947193 O\n0.719835 0.754392 0.289306 O\n0.045984 0.992057 0.803522 O\n0.780165 0.754392 0.789306 O\n0.780165 0.254392 0.710694 O\n0.729402 0.991571 0.447193 O\n0.295272 0.668510 0.068090 O\n0.270598 0.008429 0.552807 O\n0.280165 0.245608 0.710694 O\n0.070195 0.764013 0.957150 O\n0.429805 0.764013 0.457150 O\n0.719835 0.254392 0.210694 O\n0.429805 0.264013 0.042850 O\n0.570195 0.235987 0.542850 O\n0.070195 0.264013 0.542850 O\n0.453004 0.338764 0.320439 O\n0.545984 0.507943 0.803522 O\n0.929805 0.735987 0.457150 O\n0.046996 0.338764 0.820439 O\n0.954016 0.007943 0.196478 O\n",
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"volume": 991.6586925560645,
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"formula_full": "Zn8 Si16 Sn8 O48",
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"spacegroup": 61
},
{
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{
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{
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}