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{
"id": "mp-1341462",
"created_at": "2022-09-04T14:47:58.153021Z",
"structure_string": "Mn8 Zn4 O16\n1.0\n3.008151 0.000000 0.000000\n0.000000 9.108232 0.000000\n0.000000 0.000000 10.495441\nMn Zn O\n8 4 16\ndirect\n0.750000 0.916451 0.105154 Mn\n0.250000 0.583549 0.605154 Mn\n0.750000 0.416451 0.394846 Mn\n0.250000 0.083549 0.894846 Mn\n0.250000 0.065455 0.382962 Mn\n0.750000 0.934545 0.617038 Mn\n0.250000 0.565455 0.117038 Mn\n0.750000 0.434545 0.882962 Mn\n0.250000 0.748990 0.349166 Zn\n0.750000 0.251010 0.650834 Zn\n0.250000 0.248990 0.150834 Zn\n0.750000 0.751010 0.849166 Zn\n0.750000 0.401926 0.071359 O\n0.250000 0.598074 0.928641 O\n0.750000 0.901926 0.428641 O\n0.250000 0.098074 0.571359 O\n0.750000 0.522235 0.715349 O\n0.250000 0.477765 0.284651 O\n0.750000 0.022235 0.784651 O\n0.250000 0.977765 0.215349 O\n0.750000 0.117810 0.032253 O\n0.250000 0.882190 0.967747 O\n0.750000 0.617810 0.467747 O\n0.250000 0.382190 0.532253 O\n0.250000 0.281566 0.819389 O\n0.750000 0.718434 0.180611 O\n0.750000 0.218434 0.319389 O\n0.250000 0.781566 0.680611 O\n",
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{
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"spacegroup": 221
},
{
"id": "mp-21597",
"created_at": "2022-09-04T14:47:58.166779Z",
"structure_string": "Ce12 Ge8 Rh8\n1.0\n5.608529 0.000000 0.000000\n0.000000 8.081324 0.000000\n0.000000 0.000000 13.309131\nCe Ge Rh\n12 8 8\ndirect\n0.363710 0.741938 0.750000 Ce\n0.363710 0.758062 0.250000 Ce\n0.636290 0.241938 0.750000 Ce\n0.636290 0.258062 0.250000 Ce\n0.155922 0.396721 0.402298 Ce\n0.155922 0.103279 0.597702 Ce\n0.844078 0.896721 0.097702 Ce\n0.844078 0.603279 0.902298 Ce\n0.844078 0.603279 0.597702 Ce\n0.844078 0.896721 0.402298 Ce\n0.155922 0.103279 0.902298 Ce\n0.155922 0.396721 0.097702 Ce\n0.675362 0.250000 0.500000 Ge\n0.324638 0.750000 0.000000 Ge\n0.324638 0.750000 0.500000 Ge\n0.675362 0.250000 0.000000 Ge\n0.869195 0.892387 0.750000 Ge\n0.869195 0.607613 0.250000 Ge\n0.130805 0.392387 0.750000 Ge\n0.130805 0.107613 0.250000 Ge\n0.378738 0.042062 0.406923 Rh\n0.378738 0.457938 0.593077 Rh\n0.621262 0.542062 0.093077 Rh\n0.621262 0.957938 0.906923 Rh\n0.378738 0.042062 0.093077 Rh\n0.378738 0.457938 0.906923 Rh\n0.621262 0.542062 0.406923 Rh\n0.621262 0.957938 0.593077 Rh\n",
"nsites": 28,
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"elements": [
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"Ge",
"Rh"
],
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"density": 8.49433707743128,
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"formula_anonymous": "A2B2C3",
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"spacegroup": 57
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{
"id": "mp-1195914",
"created_at": "2022-09-04T14:47:58.168205Z",
"structure_string": "K4 Te8 O36\n1.0\n8.801740 0.000000 0.000000\n0.000000 5.430856 0.000000\n0.000000 2.489633 16.444827\nK Te O\n4 8 36\ndirect\n0.100141 0.513703 0.784864 K\n0.600141 0.486297 0.715136 K\n0.899859 0.486297 0.215136 K\n0.399859 0.513703 0.284864 K\n0.799154 0.958747 0.890537 Te\n0.299154 0.041253 0.609463 Te\n0.200846 0.041253 0.109463 Te\n0.700846 0.958747 0.390537 Te\n0.917198 0.863638 0.572868 Te\n0.417198 0.136362 0.927132 Te\n0.082802 0.136362 0.427132 Te\n0.582802 0.863638 0.072868 Te\n0.054431 0.791356 0.484334 O\n0.554431 0.208644 0.015666 O\n0.945569 0.208644 0.515666 O\n0.445569 0.791356 0.984334 O\n0.600226 0.096719 0.857582 O\n0.100226 0.903281 0.642418 O\n0.399774 0.903281 0.142418 O\n0.899774 0.096719 0.357582 O\n0.737292 0.822519 0.503218 O\n0.237292 0.177481 0.996782 O\n0.262708 0.177481 0.496782 O\n0.762708 0.822519 0.003218 O\n0.010608 0.846926 0.892368 O\n0.510608 0.153074 0.607632 O\n0.989392 0.153074 0.107632 O\n0.489392 0.846926 0.392368 O\n0.888547 0.540879 0.631951 O\n0.388547 0.459121 0.868049 O\n0.111453 0.459121 0.368049 O\n0.611453 0.540879 0.131951 O\n0.885180 0.274337 0.913192 O\n0.385180 0.725663 0.586808 O\n0.114820 0.725663 0.086808 O\n0.614820 0.274337 0.413192 O\n0.784801 0.928225 0.658381 O\n0.284801 0.071775 0.841619 O\n0.215199 0.071775 0.341619 O\n0.715199 0.928225 0.158381 O\n0.893569 0.115944 0.788604 O\n0.393569 0.884056 0.711396 O\n0.106431 0.884056 0.211396 O\n0.606431 0.115944 0.288604 O\n0.761943 0.655743 0.847196 O\n0.261943 0.344257 0.652804 O\n0.238057 0.344257 0.152804 O\n0.738057 0.655743 0.347196 O\n",
"nsites": 48,
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"elements": [
"K",
"Te",
"O"
],
"chemical_system": "K-O-Te",
"density": 3.703457730085539,
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"volume": 786.0788874688702,
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"formula_full": "K4 Te8 O36",
"formula_reduced": "KTe2O9",
"formula_anonymous": "AB2C9",
"energy": -250.12778225,
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},
{
"id": "mp-755957",
"created_at": "2022-09-04T14:47:58.171439Z",
"structure_string": "Li3 V3 Fe1 O8\n1.0\n2.969651 5.206583 0.000000\n-2.969651 5.206583 0.000000\n0.000000 3.456817 4.905510\nLi V Fe O\n3 3 1 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 Fe\n0.260726 0.260726 0.230579 O\n0.755381 0.263046 0.219200 O\n0.263046 0.755381 0.219200 O\n0.739274 0.739274 0.769421 O\n0.765064 0.765064 0.213385 O\n0.244619 0.736954 0.780800 O\n0.736954 0.244619 0.780800 O\n0.234936 0.234936 0.786615 O\n",
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"elements": [
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"Fe",
"O"
],
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"density_atomic": 0.09888237499787159,
"volume": 151.6953855560495,
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"formula_full": "Li3 V3 Fe1 O8",
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"formula_anonymous": "AB3C3D8",
"energy": -115.44997525,
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},
{
"id": "mp-629015",
"created_at": "2022-09-04T14:47:58.181599Z",
"structure_string": "B2 N2\n1.0\n1.257972 -2.178872 0.000000\n1.257972 2.178872 0.000000\n0.000000 0.000000 7.258253\nB N\n2 2\ndirect\n0.000000 0.000000 0.750000 B\n0.000000 0.000000 0.250000 B\n0.666667 0.333333 0.250000 N\n0.333333 0.666667 0.750000 N\n",
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],
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"spacegroup": 194
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{
"id": "mp-726198",
"created_at": "2022-09-04T14:47:58.184741Z",
"structure_string": "Na6 Ni6 P12 H6 O42\n1.0\n6.525052 0.000000 0.000000\n0.175670 6.527415 0.000000\n1.085620 1.865915 18.241319\nNa Ni P H O\n6 6 12 6 42\ndirect\n0.519054 0.882849 0.747111 Na\n0.185679 0.882880 0.413781 Na\n0.779108 0.836137 0.086497 Na\n0.220640 0.163588 0.913494 Na\n0.888301 0.164439 0.579722 Na\n0.555131 0.164761 0.246224 Na\n0.992160 0.641013 0.703017 Ni\n0.658973 0.640902 0.369793 Ni\n0.680066 0.358344 0.964054 Ni\n0.320083 0.641988 0.035737 Ni\n0.346793 0.359930 0.630568 Ni\n0.013109 0.359684 0.296994 Ni\n0.672287 0.858682 0.927802 P\n0.338877 0.858009 0.594681 P\n0.005566 0.857854 0.261182 P\n0.045609 0.620681 0.878404 P\n0.712438 0.620787 0.545146 P\n0.378901 0.621169 0.212065 P\n0.620530 0.381062 0.787863 P\n0.287180 0.381035 0.454496 P\n0.954543 0.378902 0.121241 P\n0.994170 0.142461 0.739104 P\n0.660817 0.142450 0.405770 P\n0.327588 0.141480 0.072315 P\n0.344307 0.799281 0.897609 H\n0.011127 0.799481 0.564300 H\n0.678843 0.800673 0.231791 H\n0.316523 0.197871 0.768856 H\n0.983261 0.197930 0.435480 H\n0.654483 0.199468 0.101538 H\n0.494682 0.908110 0.876226 O\n0.926402 0.961025 0.701675 O\n0.861084 0.792632 0.874488 O\n0.161102 0.908440 0.543176 O\n0.593077 0.961013 0.368343 O\n0.207674 0.706573 0.926581 O\n0.621171 0.669955 0.983613 O\n0.527665 0.792401 0.541228 O\n0.826710 0.907836 0.210020 O\n0.263990 0.960613 0.034137 O\n0.874178 0.706878 0.593382 O\n0.288255 0.669287 0.650131 O\n0.194314 0.792206 0.207907 O\n0.131220 0.614811 0.800582 O\n0.706257 0.579692 0.749518 O\n0.540270 0.706453 0.260489 O\n0.954994 0.669185 0.316689 O\n0.797912 0.614797 0.467298 O\n0.372933 0.579680 0.416192 O\n0.963195 0.420835 0.917323 O\n0.534281 0.383365 0.866027 O\n0.465677 0.617098 0.133982 O\n0.036848 0.579536 0.083145 O\n0.629962 0.420766 0.583948 O\n0.200732 0.383410 0.532631 O\n0.046008 0.329497 0.682877 O\n0.461627 0.292359 0.739509 O\n0.296564 0.420515 0.250239 O\n0.867225 0.382841 0.199315 O\n0.804991 0.207693 0.792115 O\n0.712647 0.329493 0.349550 O\n0.128304 0.292292 0.406129 O\n0.736034 0.039278 0.966169 O\n0.173562 0.093586 0.790106 O\n0.471642 0.207699 0.458779 O\n0.378622 0.330110 0.016504 O\n0.792734 0.293837 0.073020 O\n0.403612 0.039778 0.632338 O\n0.840230 0.093569 0.456764 O\n0.138789 0.207572 0.125545 O\n0.070020 0.039798 0.298778 O\n0.506189 0.092499 0.123632 O\n",
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"formula_full": "Na6 Ni6 P12 H6 O42",
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"energy": -501.06876449,
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{
"id": "mp-1221413",
"created_at": "2022-09-04T14:47:58.188994Z",
"structure_string": "Mo1 Pd1\n1.0\n1.396948 -2.419585 0.000000\n1.396948 2.419585 0.000000\n0.000000 0.000000 4.566371\nMo Pd\n1 1\ndirect\n0.666667 0.333333 0.500000 Mo\n0.333333 0.666667 0.000000 Pd\n",
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{
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