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{
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{
"id": "mp-1077708",
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{
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{
"id": "mp-1223878",
"created_at": "2022-09-04T14:44:19.887964Z",
"structure_string": "K2 Al1 Fe1 B2 P4 H2 O18\n1.0\n5.098297 0.007154 0.851843\n0.412200 8.181446 0.487531\n-0.024664 0.042931 8.344316\nK Al Fe B P H O\n2 1 1 2 4 2 18\ndirect\n0.277392 0.172554 0.382453 K\n0.724537 0.826483 0.616830 K\n0.732785 0.303487 0.691946 Al\n0.268109 0.694236 0.310290 Fe\n0.878238 0.233324 0.052830 B\n0.124020 0.768993 0.943708 B\n0.779690 0.435502 0.316664 P\n0.215194 0.554733 0.689653 P\n0.202327 0.088637 0.800947 P\n0.800759 0.918619 0.196432 P\n0.551302 0.358060 0.984665 H\n0.452359 0.639708 0.007144 H\n0.131869 0.173663 0.966488 O\n0.872605 0.828343 0.034271 O\n0.752896 0.306013 0.461151 O\n0.251629 0.689480 0.549718 O\n0.504796 0.491124 0.276652 O\n0.488452 0.488439 0.723148 O\n0.970915 0.109506 0.704805 O\n0.031012 0.905961 0.293063 O\n0.457582 0.152610 0.706622 O\n0.551339 0.854748 0.297748 O\n0.940275 0.351918 0.163710 O\n0.061464 0.643609 0.841412 O\n0.264525 0.901968 0.839044 O\n0.728007 0.102042 0.151369 O\n0.715206 0.306435 0.932705 O\n0.295013 0.698586 0.058828 O\n0.039251 0.422617 0.658540 O\n0.936451 0.578603 0.347164 O\n",
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"formula_full": "K2 Al1 Fe1 B2 P4 H2 O18",
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"spacegroup": 1
},
{
"id": "mp-1216947",
"created_at": "2022-09-04T14:44:19.891283Z",
"structure_string": "U2 Ga3 Cu1\n1.0\n0.000000 0.000000 -2.929996\n-2.334531 -4.043279 0.000000\n-7.050937 4.070601 0.000000\nU Ga Cu\n2 3 1\ndirect\n0.000000 0.999944 0.002887 U\n0.000000 0.500027 0.500261 U\n0.500000 0.499961 0.832552 Ga\n0.500000 0.499955 0.175217 Ga\n0.500000 0.999952 0.657227 Ga\n0.500000 0.999960 0.331856 Cu\n",
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"formula_full": "U2 Ga3 Cu1",
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{
"id": "mp-1203914",
"created_at": "2022-09-04T14:44:19.892011Z",
"structure_string": "Rb4 In4 P8 O32\n1.0\n8.655107 0.000000 0.000000\n0.000000 9.762033 0.000000\n0.000000 4.408448 8.830828\nRb In P O\n4 4 8 32\ndirect\n0.366136 0.087752 0.825384 Rb\n0.866136 0.412248 0.174616 Rb\n0.633864 0.912248 0.174616 Rb\n0.133864 0.587752 0.825384 Rb\n0.625049 0.492033 0.744300 In\n0.125049 0.007967 0.255700 In\n0.374951 0.507967 0.255700 In\n0.874951 0.992033 0.744300 In\n0.674867 0.326701 0.511777 P\n0.174867 0.173299 0.488223 P\n0.325133 0.673299 0.488223 P\n0.825133 0.826701 0.511777 P\n0.569248 0.733521 0.907016 P\n0.069248 0.766479 0.092984 P\n0.430752 0.266479 0.092984 P\n0.930752 0.233521 0.907016 P\n0.585410 0.343998 0.637913 O\n0.085410 0.156002 0.362087 O\n0.414590 0.656002 0.362087 O\n0.914590 0.843998 0.637913 O\n0.580588 0.379800 0.364914 O\n0.080588 0.120200 0.635086 O\n0.419412 0.620200 0.635086 O\n0.919412 0.879800 0.364914 O\n0.732395 0.159549 0.561443 O\n0.232395 0.340451 0.438557 O\n0.267605 0.840451 0.438557 O\n0.767605 0.659549 0.561443 O\n0.662928 0.904344 0.478778 O\n0.162928 0.595656 0.521222 O\n0.337072 0.095656 0.521222 O\n0.837072 0.404344 0.478778 O\n0.664374 0.881144 0.859500 O\n0.164374 0.618856 0.140500 O\n0.335626 0.118856 0.140500 O\n0.835626 0.381144 0.859500 O\n0.520676 0.680344 0.075415 O\n0.020676 0.819656 0.924585 O\n0.479324 0.319656 0.924585 O\n0.979324 0.180344 0.075415 O\n0.656655 0.609281 0.883173 O\n0.156655 0.890719 0.116827 O\n0.343345 0.390719 0.116827 O\n0.843345 0.109281 0.883173 O\n0.595875 0.232382 0.163346 O\n0.095875 0.267618 0.836654 O\n0.404125 0.767618 0.836654 O\n0.904125 0.732382 0.163346 O\n",
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"elements": [
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],
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"volume": 746.129375459295,
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"formula_full": "Rb4 In4 P8 O32",
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},
{
"id": "mp-1219809",
"created_at": "2022-09-04T14:44:19.894651Z",
"structure_string": "Pr1 Mn5 Co7\n1.0\n0.000000 0.000000 4.588885\n-4.223947 4.203670 2.294443\n-4.223947 -4.203670 -2.294443\nPr Mn Co\n1 5 7\ndirect\n0.997283 0.002717 0.997283 Pr\n0.496663 0.001801 0.500958 Mn\n0.002494 0.001801 0.500958 Mn\n0.496663 0.499042 0.998199 Mn\n0.002494 0.499042 0.998199 Mn\n0.731414 0.768586 0.231414 Mn\n0.641624 0.358376 0.641624 Co\n0.361193 0.638807 0.361193 Co\n0.997814 0.361811 0.357439 Co\n0.997814 0.642561 0.638189 Co\n0.270740 0.229260 0.770740 Co\n0.501903 0.763899 0.767705 Co\n0.501903 0.232295 0.236101 Co\n",
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"elements": [
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"density": 8.43846582078448,
"density_atomic": 0.0797735845093725,
"volume": 162.96121178399156,
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"formula_full": "Pr1 Mn5 Co7",
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{
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"structure_string": "Tm2 Se1 O2\n1.0\n1.891840 -3.276763 0.000000\n1.891840 3.276763 0.000000\n0.000000 0.000000 6.753521\nTm Se O\n2 1 2\ndirect\n0.333333 0.666667 0.792078 Tm\n0.666667 0.333333 0.207922 Tm\n0.000000 0.000000 0.500000 Se\n0.333333 0.666667 0.125510 O\n0.666667 0.333333 0.874490 O\n",
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{
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"created_at": "2022-09-04T14:44:19.945285Z",
"structure_string": "Cr3 O8\n1.0\n2.846158 4.876968 0.000000\n-2.846158 4.876968 0.000000\n0.000000 4.822366 5.244367\nCr O\n3 8\ndirect\n0.771837 0.771837 0.124524 Cr\n0.228163 0.228163 0.875476 Cr\n0.500000 0.500000 0.000000 Cr\n0.559511 0.061316 0.212261 O\n0.061316 0.559511 0.212261 O\n0.440489 0.938684 0.787739 O\n0.938684 0.440489 0.787739 O\n0.922119 0.922119 0.823335 O\n0.077881 0.077881 0.176665 O\n0.444369 0.444369 0.786510 O\n0.555631 0.555631 0.213490 O\n",
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"formula_full": "Cr3 O8",
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"spacegroup": 12
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{
"id": "mp-1181340",
"created_at": "2022-09-04T14:44:20.021374Z",
"structure_string": "Fe3 O4\n1.0\n3.058813 0.000000 0.000000\n0.000000 5.142692 0.000000\n0.000000 1.363369 5.044585\nFe O\n3 4\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.212548 0.281523 O\n0.500000 0.736901 0.276114 O\n0.000000 0.787452 0.718477 O\n0.500000 0.263099 0.723886 O\n",
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{
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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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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.632000Z",
"spacegroup": 14
},
{
"id": "mp-28757",
"created_at": "2022-09-04T14:44:19.076434Z",
"structure_string": "Nd3 Al9 Br36\n1.0\n5.443733 -9.428823 0.000000\n5.443733 9.428823 0.000000\n0.000000 0.000000 18.906113\nNd Al Br\n3 9 36\ndirect\n0.000000 0.733924 0.666667 Nd\n0.733924 0.000000 0.333333 Nd\n0.266076 0.266076 0.000000 Nd\n0.902896 0.902896 0.500000 Al\n0.340321 0.703029 0.387301 Al\n0.296971 0.637292 0.720635 Al\n0.362708 0.659679 0.053968 Al\n0.097104 0.000000 0.833333 Al\n0.000000 0.097104 0.166667 Al\n0.703029 0.340321 0.612699 Al\n0.659679 0.362708 0.946032 Al\n0.637292 0.296971 0.279365 Al\n0.291120 0.513149 0.456197 Br\n0.222030 0.708880 0.122864 Br\n0.486851 0.777970 0.789531 Br\n0.715915 0.486136 0.710217 Br\n0.513864 0.229778 0.043551 Br\n0.770222 0.284085 0.376884 Br\n0.229778 0.513864 0.956449 Br\n0.284085 0.770222 0.623116 Br\n0.486136 0.715915 0.289783 Br\n0.920078 0.512926 0.555977 Br\n0.487074 0.407151 0.889311 Br\n0.592849 0.079922 0.222644 Br\n0.407151 0.487074 0.110689 Br\n0.079922 0.592849 0.777356 Br\n0.512926 0.920078 0.444023 Br\n0.120692 0.926326 0.531004 Br\n0.073674 0.194366 0.864337 Br\n0.805634 0.879308 0.197670 Br\n0.194366 0.073674 0.135663 Br\n0.879308 0.805634 0.802330 Br\n0.926326 0.120692 0.468996 Br\n0.228504 0.027211 0.730929 Br\n0.972789 0.201293 0.064263 Br\n0.798707 0.771496 0.397596 Br\n0.201293 0.972789 0.935737 Br\n0.771496 0.798707 0.602404 Br\n0.027211 0.228504 0.269071 Br\n0.152723 0.722838 0.349810 Br\n0.277162 0.429885 0.683143 Br\n0.570115 0.847277 0.016477 Br\n0.429885 0.277162 0.316857 Br\n0.847277 0.570115 0.983523 Br\n0.722838 0.152723 0.650190 Br\n0.513149 0.291120 0.543802 Br\n0.708880 0.222030 0.877136 Br\n0.777970 0.486851 0.210469 Br\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Nd",
"Al",
"Br"
],
"chemical_system": "Al-Br-Nd",
"density": 3.0391225104907975,
"density_atomic": 0.024731741193588775,
"volume": 1940.8257439004362,
"volume_molar": 24.349845459166957,
"formula_full": "Nd3 Al9 Br36",
"formula_reduced": "Nd(AlBr4)3",
"formula_anonymous": "AB3C12",
"energy": -190.5068128,
"energy_per_atom": -3.9688919333333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.2828128,
"band_gap": 3.3848000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0187118,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.274000Z",
"spacegroup": 152
},
{
"id": "mp-1399454",
"created_at": "2022-09-04T14:44:19.105391Z",
"structure_string": "Li2 Mn4 O8\n1.0\n-2.989515 2.997273 3.801515\n2.989515 -2.997273 3.801515\n2.989515 2.997273 -3.801515\nLi Mn O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.258201 0.772672 0.514471 O\n0.241799 0.256270 0.014471 O\n0.750000 0.712355 0.462355 O\n0.250000 0.712355 0.962355 O\n0.741799 0.227328 0.485529 O\n0.758201 0.743730 0.985529 O\n0.250000 0.287645 0.537645 O\n0.750000 0.287645 0.037645 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.407264001095014,
"density_atomic": 0.1027505836675821,
"volume": 136.25226738655513,
"volume_molar": 5.860930950507088,
"formula_full": "Li2 Mn4 O8",
"formula_reduced": "LiMn2O4",
"formula_anonymous": "AB2C4",
"energy": -104.85544991,
"energy_per_atom": -7.489674993571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.68744991,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9869722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.018000Z",
"spacegroup": 72
}
]
}