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{
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{
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"structure_string": "Rb6 C60\n1.0\n-5.871203 5.871203 5.871203\n5.871203 -5.871203 5.871203\n5.871203 5.871203 -5.871203\nRb C\n6 60\ndirect\n0.278527 0.500000 0.778527 Rb\n0.500000 0.778527 0.278527 Rb\n0.221473 0.721473 0.500000 Rb\n0.500000 0.221473 0.721473 Rb\n0.778527 0.278527 0.500000 Rb\n0.721473 0.500000 0.221473 Rb\n0.359303 0.060974 0.298329 C\n0.939026 0.298329 0.237356 C\n0.701671 0.640697 0.939026 C\n0.060974 0.701671 0.762644 C\n0.298329 0.237356 0.939026 C\n0.939026 0.701671 0.640697 C\n0.701671 0.762644 0.060974 C\n0.298329 0.359303 0.060974 C\n0.060974 0.298329 0.359303 C\n0.237356 0.939026 0.298329 C\n0.640697 0.939026 0.701671 C\n0.762644 0.060974 0.701671 C\n0.382224 0.222308 0.359580 C\n0.777692 0.159916 0.137273 C\n0.840084 0.617776 0.977356 C\n0.022644 0.640420 0.862728 C\n0.159916 0.137272 0.777692 C\n0.977356 0.840084 0.617776 C\n0.640420 0.862727 0.022644 C\n0.359580 0.382224 0.222308 C\n0.222308 0.359580 0.382224 C\n0.137272 0.777692 0.159916 C\n0.617776 0.977356 0.840084 C\n0.862728 0.022644 0.640420 C\n0.617776 0.777692 0.640420 C\n0.222308 0.840084 0.862728 C\n0.159916 0.382224 0.022644 C\n0.977356 0.359580 0.137273 C\n0.840084 0.862727 0.222308 C\n0.022644 0.159916 0.382224 C\n0.359580 0.137272 0.977356 C\n0.640420 0.617776 0.777692 C\n0.777692 0.640420 0.617776 C\n0.862728 0.222308 0.840084 C\n0.382224 0.022644 0.159916 C\n0.137272 0.977356 0.359580 C\n0.283300 0.259381 0.419508 C\n0.740619 0.023919 0.160127 C\n0.976081 0.716700 0.136208 C\n0.863792 0.580492 0.839873 C\n0.023919 0.160127 0.740619 C\n0.136208 0.976081 0.716700 C\n0.580492 0.839873 0.863792 C\n0.419508 0.283300 0.259381 C\n0.259381 0.419508 0.283300 C\n0.160127 0.740619 0.023919 C\n0.716700 0.136208 0.976081 C\n0.839873 0.863792 0.580492 C\n0.716700 0.740619 0.580492 C\n0.259381 0.976081 0.839873 C\n0.023919 0.283300 0.863792 C\n0.136208 0.419508 0.160127 C\n0.976081 0.839873 0.259381 C\n0.863792 0.023919 0.283300 C\n0.419508 0.160127 0.136208 C\n0.580492 0.716700 0.740619 C\n0.740619 0.580492 0.716700 C\n0.839873 0.259381 0.976081 C\n0.283300 0.863792 0.023919 C\n0.160127 0.136208 0.419508 C\n",
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{
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"created_at": "2022-09-04T14:39:29.870210Z",
"structure_string": "Y1 Sb1 O3\n1.0\n4.250393 0.000000 0.000000\n0.000000 4.250393 0.000000\n0.000000 0.000000 4.250393\nY Sb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Dy1 Er1 Al2\n1.0\n0.000000 3.577886 3.577886\n3.577886 0.000000 3.577886\n3.577886 3.577886 0.000000\nDy Er Al\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Er\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n",
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{
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{
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"updated_at": "2021-11-28T01:34:38.650000Z",
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},
{
"id": "mp-867780",
"created_at": "2022-09-04T14:39:29.922859Z",
"structure_string": "Al3 Cr1\n1.0\n-1.890856 1.890856 4.045767\n1.890856 -1.890856 4.045767\n1.890856 1.890856 -4.045767\nAl Cr\n3 1\ndirect\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Cr\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Cr"
],
"chemical_system": "Al-Cr",
"density": 3.815305682119461,
"density_atomic": 0.06913249332178284,
"volume": 57.859912290182756,
"volume_molar": 8.711013404318363,
"formula_full": "Al3 Cr1",
"formula_reduced": "Al3Cr",
"formula_anonymous": "AB3",
"energy": -21.45130329,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:26.914000Z",
"spacegroup": 139
},
{
"id": "mp-695243",
"created_at": "2022-09-04T14:39:29.897436Z",
"structure_string": "Na4 Sr2 La4 Ti10 O30\n1.0\n2.765280 19.732726 0.000000\n-2.765280 19.732726 0.000000\n0.000000 0.755279 5.471905\nNa Sr La Ti O\n4 2 4 10 30\ndirect\n0.748799 0.051595 0.598708 Na\n0.152586 0.447469 0.198540 Na\n0.552531 0.847414 0.801460 Na\n0.948405 0.251201 0.401292 Na\n0.350091 0.649909 0.000000 Sr\n0.851679 0.148321 0.500000 Sr\n0.054225 0.346706 0.307861 La\n0.449457 0.752154 0.903477 La\n0.247846 0.550543 0.096523 La\n0.653294 0.945775 0.692139 La\n0.003766 0.298357 0.854619 Ti\n0.399488 0.702899 0.452011 Ti\n0.799377 0.099663 0.049500 Ti\n0.202774 0.497756 0.646701 Ti\n0.605417 0.895903 0.253828 Ti\n0.701643 0.996234 0.145381 Ti\n0.104097 0.394583 0.746172 Ti\n0.502244 0.797226 0.353299 Ti\n0.900337 0.200623 0.950500 Ti\n0.297101 0.600512 0.547989 Ti\n0.036738 0.869551 0.785693 O\n0.385388 0.614612 0.500000 O\n0.423021 0.286842 0.369572 O\n0.073130 0.830656 0.279323 O\n0.797456 0.000544 0.101604 O\n0.312874 0.175748 0.037231 O\n0.824252 0.687126 0.962769 O\n0.473495 0.233116 0.876792 O\n0.005394 0.394706 0.794133 O\n0.202046 0.397193 0.701996 O\n0.713158 0.576979 0.630428 O\n0.367463 0.123614 0.530566 O\n0.226433 0.083560 0.566107 O\n0.876386 0.632537 0.469434 O\n0.406544 0.794013 0.393520 O\n0.602807 0.797954 0.298004 O\n0.130449 0.963262 0.214307 O\n0.766884 0.526505 0.123208 O\n0.629801 0.479735 0.168323 O\n0.276324 0.033349 0.071343 O\n0.817897 0.182103 0.000000 O\n0.999456 0.202544 0.898396 O\n0.520265 0.370199 0.831677 O\n0.169344 0.926870 0.720677 O\n0.666234 0.443006 0.681628 O\n0.205987 0.593456 0.606480 O\n0.916440 0.773567 0.433893 O\n0.556994 0.333766 0.318372 O\n0.605294 0.994606 0.205867 O\n0.966651 0.723676 0.928657 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
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"Sr",
"La",
"Ti",
"O"
],
"chemical_system": "La-Na-O-Sr-Ti",
"density": 4.953744338506877,
"density_atomic": 0.08372887611518585,
"volume": 597.1655457457111,
"volume_molar": 7.192429947005784,
"formula_full": "Na4 Sr2 La4 Ti10 O30",
"formula_reduced": "Na2SrLa2Ti5O15",
"formula_anonymous": "AB2C2D5E15",
"energy": -428.41853563,
"energy_per_atom": -8.5683707126,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -407.80853563,
"band_gap": 1.8584000000000005,
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"is_magnetic": false,
"total_magnetization": 0.0029358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.271000Z",
"spacegroup": 5
}
]
}