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{
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"structure_string": "Al8 Si4 O20\n1.0\n5.829901 0.000000 0.000000\n-0.000000 7.558069 0.000000\n0.000000 0.000000 7.731620\nAl Si O\n8 4 20\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.250000 0.357462 0.844291 Al\n0.750000 0.642538 0.155709 Al\n0.750000 0.857462 0.655709 Al\n0.250000 0.142538 0.344291 Al\n0.750000 0.346291 0.839821 Si\n0.250000 0.653709 0.160179 Si\n0.750000 0.153709 0.339821 Si\n0.250000 0.846292 0.660179 Si\n0.250000 0.523201 0.998023 O\n0.750000 0.642773 0.567145 O\n0.250000 0.357228 0.432855 O\n0.750000 0.139191 0.908504 O\n0.250000 0.860809 0.091496 O\n0.250000 0.639191 0.591496 O\n0.750000 0.360809 0.408504 O\n0.750000 0.476799 0.001977 O\n0.250000 0.976799 0.498023 O\n0.485872 0.873879 0.778056 O\n0.514128 0.126121 0.221944 O\n0.014128 0.873879 0.778056 O\n0.485872 0.626121 0.278056 O\n0.985872 0.373879 0.721944 O\n0.750000 0.857228 0.067145 O\n0.985872 0.126121 0.221944 O\n0.514128 0.373879 0.721944 O\n0.014128 0.626121 0.278056 O\n0.750000 0.023201 0.501977 O\n0.250000 0.142773 0.932855 O\n",
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{
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"structure_string": "Ba4 Ga4 Ge4\n1.0\n4.384746 0.000000 0.000000\n-2.192373 3.797301 0.000000\n-0.000000 -0.000000 20.461222\nBa Ga Ge\n4 4 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333334 0.666666 0.359916 Ga\n0.666667 0.333333 0.640084 Ga\n0.666667 0.333333 0.859916 Ga\n0.333334 0.666666 0.140084 Ga\n0.333334 0.666666 0.886914 Ge\n0.666667 0.333333 0.113086 Ge\n0.666667 0.333333 0.386914 Ge\n0.333334 0.666666 0.613086 Ge\n",
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"structure_string": "K4 Al2 P2 C2 O14\n1.0\n0.000000 5.411224 -0.031017\n6.577620 0.000000 0.000000\n0.000000 0.040306 -9.572586\nK Al P C O\n4 2 2 2 14\ndirect\n0.244794 0.029202 0.239407 K\n0.244794 0.470798 0.239407 K\n0.755206 0.529202 0.760593 K\n0.755206 0.970798 0.760593 K\n0.770991 0.750000 0.359435 Al\n0.229009 0.250000 0.640566 Al\n0.729859 0.250000 0.437438 P\n0.270141 0.750000 0.562562 P\n0.726743 0.750000 0.110453 C\n0.273257 0.250000 0.889547 C\n0.454059 0.250000 0.795057 O\n0.231789 0.944133 0.651171 O\n0.231789 0.555867 0.651171 O\n0.917678 0.250000 0.559318 O\n0.541668 0.750000 0.504845 O\n0.458332 0.250000 0.495155 O\n0.941123 0.750000 0.173606 O\n0.768211 0.444133 0.348830 O\n0.768211 0.055867 0.348830 O\n0.545941 0.750000 0.204943 O\n0.058877 0.250000 0.826394 O\n0.305506 0.250000 0.018126 O\n0.082322 0.750000 0.440682 O\n0.694494 0.750000 0.981874 O\n",
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"structure_string": "Sr4 Re4 N12\n1.0\n-3.178809 5.156836 -1.300981\n0.061982 -0.044241 -7.570037\n-5.543808 -5.137937 0.423155\nSr Re N\n4 4 12\ndirect\n0.750000 0.319524 0.319525 Sr\n0.750000 0.909080 0.909081 Sr\n0.250000 0.090919 0.090919 Sr\n0.250000 0.680475 0.680476 Sr\n0.755571 0.377073 0.797322 Re\n0.744430 0.797322 0.377074 Re\n0.255570 0.202678 0.622927 Re\n0.244430 0.622927 0.202678 Re\n0.164733 0.767080 0.013450 N\n0.502459 0.323014 0.629134 N\n0.497542 0.676986 0.370867 N\n0.835267 0.232920 0.986551 N\n0.664734 0.986550 0.232921 N\n0.337222 0.402554 0.127533 N\n0.837223 0.872466 0.597446 N\n-0.002459 0.629134 0.323014 N\n0.162778 0.127533 0.402554 N\n0.335267 0.013449 0.767080 N\n0.662778 0.597446 0.872467 N\n0.002459 0.370866 0.676986 N\n",
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"structure_string": "K1 Ba3 Y2 Co6 O16\n1.0\n5.344507 0.022442 -10.780124\n-0.273276 5.337563 -10.780124\n-0.021233 -0.022442 12.032223\nK Ba Y Co O\n1 3 2 6 16\ndirect\n0.413872 0.413871 -0.000000 K\n0.913572 0.913572 -0.000000 Ba\n0.085338 0.085338 -0.000000 Ba\n0.582959 0.582959 -0.000000 Ba\n0.750237 0.750237 -0.000000 Y\n0.252544 0.252544 -0.000000 Y\n0.495920 0.995919 0.500000 Co\n0.995920 0.495920 0.500000 Co\n0.671831 0.171830 0.500000 Co\n0.830505 0.330504 0.500000 Co\n0.330504 0.830504 0.500000 Co\n0.171830 0.671830 0.500000 Co\n0.438676 0.438675 0.499093 O\n0.751661 0.751660 0.503859 O\n0.247803 0.247802 0.496141 O\n0.939582 0.438675 0.000000 O\n0.438675 0.939582 -0.000001 O\n0.939582 0.939582 0.500906 O\n0.060515 0.563459 -0.000000 O\n0.911677 0.411676 0.500000 O\n0.060515 0.060515 0.497056 O\n0.563460 0.563459 0.502944 O\n0.589112 0.089111 0.500000 O\n0.089111 0.589111 0.500000 O\n0.247802 0.751660 -0.000001 O\n0.411676 0.911676 0.500000 O\n0.563460 0.060515 0.000000 O\n0.751661 0.247802 0.000000 O\n",
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"structure_string": "K4 Mn4 F16\n1.0\n5.708375 0.000000 -0.055295\n0.000000 7.697022 0.000000\n0.017428 0.000000 7.754918\nK Mn F\n4 4 16\ndirect\n0.517560 0.694658 0.252514 K\n0.482439 0.194658 0.247486 K\n0.482439 0.305342 0.747486 K\n0.517561 0.805342 0.752514 K\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.293470 0.578628 0.556195 F\n0.901895 0.480174 0.766228 F\n0.098104 0.519825 0.233772 F\n0.901895 0.019826 0.266227 F\n0.706530 0.421372 0.443805 F\n0.098104 0.980174 0.733772 F\n0.877725 0.731076 0.499133 F\n0.705611 0.435154 0.066612 F\n0.122274 0.268924 0.500867 F\n0.877726 0.768924 0.999133 F\n0.293470 0.921372 0.056194 F\n0.294389 0.935154 0.433387 F\n0.294389 0.564846 0.933387 F\n0.706530 0.078628 0.943805 F\n0.122274 0.231076 0.000866 F\n0.705611 0.064846 0.566613 F\n",
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"created_at": "2022-09-04T14:35:55.168110Z",
"updated_at": "2022-09-04T14:35:55.168136Z",
"structure_string": "Sr2 Al4 B4 O14\n1.0\n16.133035 -2.474219 -0.003308\n16.133035 2.474219 -0.003308\n15.754456 -0.000000 4.265410\nSr Al B O\n2 4 4 14\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.714869 0.714869 0.714868 Al\n0.214869 0.214869 0.214869 Al\n0.285131 0.285131 0.285131 Al\n0.785132 0.785132 0.785131 Al\n0.132943 0.132943 0.132943 B\n0.367057 0.367057 0.367057 B\n0.867058 0.867058 0.867056 B\n0.632944 0.632944 0.632943 B\n0.750001 0.750001 0.749999 O\n0.250000 0.250000 0.250000 O\n0.562547 0.109996 0.924996 O\n0.924997 0.562547 0.109996 O\n0.109996 0.924997 0.562546 O\n0.937454 0.575005 0.390003 O\n0.437454 0.890004 0.075004 O\n0.390004 0.937454 0.575004 O\n0.075004 0.437454 0.890004 O\n0.062547 0.424996 0.609996 O\n0.424996 0.609997 0.062546 O\n0.609997 0.062547 0.424996 O\n0.575005 0.390004 0.937453 O\n0.890004 0.075004 0.437453 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-O-Sr",
"density": 2.681977499298783,
"density_atomic": 0.07042672037607123,
"volume": 340.7797476844377,
"volume_molar": 8.5509317029707,
"formula_full": "Sr2 Al4 B4 O14",
"formula_reduced": "SrAl2B2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 2.657545131388889,
"spacegroup": 167
}
]
}