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{
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{
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{
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{
"id": "mp-821676",
"created_at": "2022-09-04T14:44:20.400042Z",
"structure_string": "Sr7 Sm1 Fe4 Mo4 O24\n1.0\n5.632516 0.000000 0.000000\n-2.799017 4.940149 0.000000\n-0.142949 -2.920206 18.519713\nSr Sm Fe Mo O\n7 1 4 4 24\ndirect\n0.317255 0.255210 0.808742 Sr\n0.059964 0.250192 0.563554 Sr\n0.831576 0.261608 0.303831 Sr\n0.544593 0.233761 0.074991 Sr\n0.182201 0.751905 0.686654 Sr\n0.436137 0.745074 0.936297 Sr\n0.941475 0.750720 0.438720 Sr\n0.671018 0.751969 0.186735 Sm\n0.751700 0.998078 0.750803 Fe\n0.498754 0.003809 0.500193 Fe\n0.253346 0.999867 0.249243 Fe\n0.119152 0.488180 0.129360 Fe\n0.995430 0.992133 0.002659 Mo\n0.874867 0.500325 0.873381 Mo\n0.622905 0.503345 0.624181 Mo\n0.377901 0.502202 0.374805 Mo\n0.924762 0.738173 0.940272 O\n0.684458 0.758226 0.684621 O\n0.435630 0.747632 0.435136 O\n0.253104 0.739549 0.188418 O\n0.320981 0.709254 0.823509 O\n0.076087 0.712854 0.569658 O\n0.800157 0.682781 0.329684 O\n0.582477 0.695352 0.077757 O\n0.859678 0.188994 0.952376 O\n0.620982 0.225762 0.692089 O\n0.355052 0.210206 0.447494 O\n0.070652 0.150449 0.195365 O\n0.803653 0.251497 0.812016 O\n0.563760 0.253906 0.559765 O\n0.306049 0.266359 0.315061 O\n0.038540 0.235255 0.065768 O\n0.898496 0.806205 0.798215 O\n0.636391 0.785533 0.550493 O\n0.401025 0.790230 0.303639 O\n0.152704 0.810689 0.048044 O\n0.421668 0.293187 0.924959 O\n0.177856 0.302192 0.675139 O\n0.937295 0.297972 0.426076 O\n0.700269 0.359365 0.180298 O\n",
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{
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"structure_string": "K2 Fe2 Se1 S3\n1.0\n5.452183 0.000000 0.000000\n-1.376338 6.539150 0.000000\n-1.280368 -3.278028 5.697841\nK Fe Se S\n2 2 1 3\ndirect\n0.244752 0.720381 0.640350 K\n0.744684 0.282923 0.351167 K\n0.248780 0.986967 0.009412 Fe\n0.756917 0.003492 0.002675 Fe\n0.401252 0.228393 0.685990 Se\n0.104402 0.202412 0.094582 S\n0.597821 0.790588 0.294950 S\n0.901392 0.784844 0.920874 S\n",
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"structure_string": "Cu2 H28 C8 N8 O16\n1.0\n-0.280067 0.000000 8.030424\n9.088445 0.000000 -1.136182\n0.000000 8.329374 0.000000\nCu H C N O\n2 28 8 8 16\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.966985 0.714308 0.244490 H\n0.533015 0.285692 0.744490 H\n0.033015 0.285692 0.755510 H\n0.466985 0.714308 0.255510 H\n0.808234 0.561829 0.219719 H\n0.691766 0.438171 0.719719 H\n0.191766 0.438171 0.780281 H\n0.308234 0.561829 0.280281 H\n0.059659 0.792258 0.493503 H\n0.440341 0.207741 0.993503 H\n0.940341 0.207741 0.506497 H\n0.559659 0.792258 0.006497 H\n0.955203 0.717338 0.667690 H\n0.544797 0.282662 0.167690 H\n0.044797 0.282662 0.332310 H\n0.455203 0.717338 0.832310 H\n0.619480 0.367302 0.432964 H\n0.880520 0.632698 0.932964 H\n0.380520 0.632698 0.567036 H\n0.119480 0.367302 0.067036 H\n0.426474 0.335099 0.422557 H\n0.073526 0.664901 0.922557 H\n0.573526 0.664901 0.577443 H\n0.926474 0.335099 0.077443 H\n0.827213 0.067235 0.299056 H\n0.672787 0.932765 0.799056 H\n0.172787 0.932765 0.700944 H\n0.327213 0.067235 0.200944 H\n0.735297 0.987042 0.233102 C\n0.764703 0.012958 0.733102 C\n0.264703 0.012958 0.766898 C\n0.235297 0.987042 0.266898 C\n0.855313 0.630584 0.454550 C\n0.644687 0.369416 0.954550 C\n0.144687 0.369416 0.545450 C\n0.355313 0.630584 0.045450 C\n0.881956 0.633236 0.294611 N\n0.618044 0.366764 0.794611 N\n0.118044 0.366764 0.705389 N\n0.381956 0.633236 0.205389 N\n0.957097 0.730312 0.545021 N\n0.542903 0.269688 0.045021 N\n0.042903 0.269688 0.454979 N\n0.457097 0.730312 0.954979 N\n0.593704 0.938018 0.296832 O\n0.906296 0.061982 0.796832 O\n0.406296 0.061982 0.703168 O\n0.093704 0.938018 0.203168 O\n0.773472 0.944527 0.094321 O\n0.726528 0.055473 0.594321 O\n0.226528 0.055473 0.905679 O\n0.273472 0.944527 0.405679 O\n0.736345 0.540773 0.518721 O\n0.763655 0.459227 0.018721 O\n0.263655 0.459227 0.481279 O\n0.236345 0.540773 0.981279 O\n0.526658 0.288151 0.399894 O\n0.973342 0.711849 0.899894 O\n0.473342 0.711849 0.600106 O\n0.026658 0.288151 0.100106 O\n",
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{
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"structure_string": "Li10 Mn12 B12 O36\n1.0\n10.482861 0.000000 0.000000\n-1.373818 8.748362 0.000000\n-1.308258 -2.906949 8.201737\nLi Mn B O\n10 12 12 36\ndirect\n0.903328 0.185301 0.206985 Li\n0.185952 0.199072 0.897726 Li\n0.776382 0.482473 0.765428 Li\n0.152858 0.446406 0.455987 Li\n0.436290 0.451448 0.149867 Li\n0.406850 0.692560 0.708232 Li\n0.030626 0.733370 0.016148 Li\n0.666932 0.942857 0.963808 Li\n0.937766 0.961196 0.663473 Li\n0.276539 0.973800 0.251226 Li\n0.799576 0.190396 0.814286 Mn\n0.186955 0.160294 0.510457 Mn\n0.519002 0.162736 0.161823 Mn\n0.418501 0.404799 0.768843 Mn\n0.762116 0.417955 0.409676 Mn\n0.064351 0.432040 0.070993 Mn\n0.663109 0.654694 0.034296 Mn\n0.007443 0.667000 0.651539 Mn\n0.316820 0.682890 0.316443 Mn\n0.918273 0.896191 0.292748 Mn\n0.275604 0.910804 0.897091 Mn\n0.571234 0.926878 0.569954 Mn\n0.999938 0.000486 0.004212 B\n0.463588 0.128387 0.794588 B\n0.805159 0.123142 0.461817 B\n0.239939 0.248676 0.236484 B\n0.035901 0.366874 0.701480 B\n0.705977 0.370224 0.040525 B\n0.490771 0.501851 0.499429 B\n0.960494 0.626934 0.296939 B\n0.287160 0.624631 0.951535 B\n0.752149 0.752689 0.765540 B\n0.206851 0.873150 0.537601 B\n0.551445 0.883952 0.209410 B\n0.983333 0.076596 0.885945 O\n0.600019 0.066678 0.810055 O\n0.926453 0.050135 0.458041 O\n0.901163 0.002237 0.101471 O\n0.738079 0.109124 0.583648 O\n0.372935 0.111847 0.895887 O\n0.427279 0.203386 0.679905 O\n0.759125 0.199025 0.350487 O\n0.341506 0.161120 0.269316 O\n0.940048 0.355190 0.804731 O\n0.158521 0.297140 0.714070 O\n0.821709 0.290115 0.035431 O\n0.135922 0.267307 0.327203 O\n0.679951 0.455745 0.935869 O\n0.622600 0.361130 0.148984 O\n0.236823 0.316107 0.111623 O\n0.621023 0.442544 0.552506 O\n0.003797 0.450118 0.595502 O\n0.411867 0.554406 0.970498 O\n0.384429 0.513138 0.590177 O\n0.461046 0.549943 0.359075 O\n0.872765 0.614853 0.398568 O\n0.866443 0.672575 0.802768 O\n0.079682 0.555134 0.292917 O\n0.256071 0.700386 0.834603 O\n0.931007 0.716396 0.189935 O\n0.638869 0.757122 0.847408 O\n0.193531 0.619172 0.052489 O\n0.754195 0.829632 0.653850 O\n0.338494 0.812636 0.553654 O\n0.684831 0.823489 0.225228 O\n0.458419 0.871333 0.309186 O\n0.118267 0.870144 0.641987 O\n0.160630 0.939607 0.407881 O\n0.511399 0.954460 0.088897 O\n0.115123 0.920667 0.026798 O\n",
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"elements": [
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],
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"density_atomic": 0.09306483857987563,
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"volume_molar": 6.470908725459531,
"formula_full": "Li10 Mn12 B12 O36",
"formula_reduced": "Li5Mn6(BO3)6",
"formula_anonymous": "A5B6C6D18",
"energy": -538.06125348,
"energy_per_atom": -7.686589335428572,
"energy_above_hull": null,
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"energy_uncorrected": -493.31325348,
"band_gap": 0.0916000000000001,
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"updated_at": "2021-11-28T01:36:25.574000Z",
"spacegroup": 1
},
{
"id": "mp-7281",
"created_at": "2022-09-04T14:44:19.590500Z",
"structure_string": "Dy6 Ni4\n1.0\n1.829913 6.642920 0.000000\n-1.829913 6.642920 0.000000\n0.000000 2.535829 9.171965\nDy Ni\n6 4\ndirect\n0.855904 0.855904 0.367227 Dy\n0.144096 0.144096 0.632773 Dy\n0.402799 0.402799 0.672932 Dy\n0.597201 0.597201 0.327068 Dy\n0.131624 0.131624 0.002583 Dy\n0.868376 0.868376 0.997417 Dy\n0.743693 0.743693 0.773413 Ni\n0.256307 0.256307 0.226587 Ni\n0.534711 0.534711 0.855629 Ni\n0.465289 0.465289 0.144371 Ni\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Dy-Ni",
"density": 9.008891391388476,
"density_atomic": 0.044845425680674685,
"volume": 222.98818325877363,
"volume_molar": 13.428662274010104,
"formula_full": "Dy6 Ni4",
"formula_reduced": "Dy3Ni2",
"formula_anonymous": "A2B3",
"energy": -54.41920138,
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"updated_at": "2021-11-28T01:36:26.617000Z",
"spacegroup": 12
},
{
"id": "mp-752493",
"created_at": "2022-09-04T14:44:22.131900Z",
"structure_string": "Fe6 O3 F9\n1.0\n3.324269 -3.455559 0.000000\n3.324269 3.455559 0.000000\n0.000000 0.000000 9.263271\nFe O F\n6 3 9\ndirect\n0.968391 0.968391 0.000000 Fe\n0.019536 0.019536 0.332968 Fe\n0.019536 0.019536 0.667032 Fe\n0.499607 0.499607 0.832697 Fe\n0.499607 0.499607 0.167303 Fe\n0.471481 0.471481 0.500000 Fe\n0.317409 0.317409 0.671175 O\n0.317409 0.317409 0.328825 O\n0.674202 0.674202 0.000000 O\n0.793543 0.205377 0.168522 F\n0.802745 0.212378 0.500000 F\n0.793543 0.205377 0.831478 F\n0.287322 0.287322 0.000000 F\n0.706270 0.706270 0.336202 F\n0.706270 0.706270 0.663798 F\n0.205377 0.793543 0.831478 F\n0.212378 0.802745 0.500000 F\n0.205377 0.793543 0.168522 F\n",
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.323069528568775,
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"volume": 212.8182352011116,
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"formula_full": "Fe6 O3 F9",
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"updated_at": "2021-11-28T01:36:38.011000Z",
"spacegroup": 38
}
]
}