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{
"id": "mp-1105980",
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"structure_string": "Lu1 Mn4 Cu3 O12\n1.0\n-3.685856 -3.685856 3.685856\n-3.685856 3.685856 -3.685856\n3.685856 -3.685856 -3.685856\nLu Mn Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.172232 0.875497 0.703265 O\n0.827768 0.124503 0.296735 O\n0.827768 0.531033 0.703265 O\n0.172232 0.468967 0.296735 O\n0.875497 0.703265 0.172232 O\n0.124503 0.296735 0.827768 O\n0.531033 0.703265 0.827768 O\n0.468967 0.296735 0.172232 O\n0.703265 0.172232 0.875497 O\n0.296735 0.827768 0.124503 O\n0.703265 0.827768 0.531033 O\n0.296735 0.172232 0.468967 O\n",
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{
"id": "mp-1208003",
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"structure_string": "Tm4 B28 Mo12\n1.0\n0.000000 -3.103281 0.000000\n-11.045877 0.000000 0.000000\n0.000000 0.000000 -12.839250\nTm B Mo\n4 28 12\ndirect\n0.750000 0.552485 0.307785 Tm\n0.250000 0.447515 0.692215 Tm\n0.250000 0.947515 0.807785 Tm\n0.750000 0.052485 0.192215 Tm\n0.750000 0.749156 0.173869 B\n0.250000 0.250844 0.826131 B\n0.250000 0.750844 0.673869 B\n0.750000 0.249156 0.326131 B\n0.750000 0.932426 0.383713 B\n0.250000 0.067574 0.616287 B\n0.250000 0.567574 0.883713 B\n0.750000 0.432426 0.116287 B\n0.750000 0.989086 0.639051 B\n0.250000 0.010914 0.360949 B\n0.250000 0.510914 0.139051 B\n0.750000 0.489086 0.860949 B\n0.750000 0.768803 0.417745 B\n0.250000 0.231197 0.582255 B\n0.250000 0.731197 0.917745 B\n0.750000 0.268803 0.082255 B\n0.750000 0.962741 0.981246 B\n0.250000 0.037259 0.018754 B\n0.250000 0.537259 0.481246 B\n0.750000 0.462741 0.518754 B\n0.750000 0.814373 0.932738 B\n0.250000 0.185627 0.067262 B\n0.250000 0.685627 0.432738 B\n0.750000 0.314373 0.567262 B\n0.750000 0.834798 0.668209 B\n0.250000 0.165202 0.331791 B\n0.250000 0.665202 0.168209 B\n0.750000 0.334798 0.831791 B\n0.750000 0.118059 0.473075 Mo\n0.250000 0.881941 0.526925 Mo\n0.250000 0.381941 0.973075 Mo\n0.750000 0.618059 0.026925 Mo\n0.750000 0.658909 0.564674 Mo\n0.250000 0.341091 0.435326 Mo\n0.250000 0.841091 0.064674 Mo\n0.750000 0.158909 0.935326 Mo\n0.750000 0.684488 0.798055 Mo\n0.250000 0.315512 0.201945 Mo\n0.250000 0.815512 0.298055 Mo\n0.750000 0.184488 0.701945 Mo\n",
"nsites": 44,
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"elements": [
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"formula_full": "Tm4 B28 Mo12",
"formula_reduced": "TmB7Mo3",
"formula_anonymous": "AB3C7",
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"spacegroup": 62
},
{
"id": "mp-1044693",
"created_at": "2022-09-04T14:41:53.627156Z",
"structure_string": "Ca2 Sb4 O8\n1.0\n6.081520 -3.428808 0.000000\n6.081520 3.428808 0.000000\n4.148331 0.000000 5.615421\nCa Sb O\n2 4 8\ndirect\n0.998263 0.998263 0.998263 Ca\n0.377734 0.377734 0.377734 Ca\n0.750881 0.750881 0.750881 Sb\n0.374920 0.374920 0.883107 Sb\n0.374920 0.883107 0.374920 Sb\n0.883107 0.374920 0.374920 Sb\n0.130927 0.623470 0.623470 O\n0.623470 0.130927 0.623470 O\n0.623470 0.623470 0.130927 O\n0.625591 0.625591 0.625591 O\n0.139362 0.139362 0.139362 O\n0.133951 0.133951 0.579455 O\n0.133951 0.579455 0.133951 O\n0.579455 0.133951 0.133951 O\n",
"nsites": 14,
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"elements": [
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"density": 4.929305554061921,
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"formula_full": "Ca2 Sb4 O8",
"formula_reduced": "Ca(SbO2)2",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:35:30.007000Z",
"spacegroup": 160
},
{
"id": "mp-569630",
"created_at": "2022-09-04T14:41:53.628107Z",
"structure_string": "Nd4 Os8\n1.0\n2.688713 -4.656988 0.000000\n2.688713 4.656988 0.000000\n0.000000 0.000000 9.116546\nNd Os\n4 8\ndirect\n0.333333 0.666667 0.435850 Nd\n0.666667 0.333333 0.564150 Nd\n0.666667 0.333333 0.935850 Nd\n0.333333 0.666667 0.064150 Nd\n0.170464 0.340927 0.750000 Os\n0.170464 0.829536 0.750000 Os\n0.340927 0.170464 0.250000 Os\n0.829536 0.659073 0.250000 Os\n0.659073 0.829536 0.750000 Os\n0.000000 0.000000 0.000000 Os\n0.829536 0.170464 0.250000 Os\n0.000000 0.000000 0.500000 Os\n",
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"density": 15.265531129777889,
"density_atomic": 0.05256193645428475,
"volume": 228.30209100908766,
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"formula_full": "Nd4 Os8",
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"formula_anonymous": "AB2",
"energy": -110.12025114,
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"updated_at": "2021-11-28T01:35:35.490000Z",
"spacegroup": 194
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{
"id": "mp-1206059",
"created_at": "2022-09-04T14:41:53.632217Z",
"structure_string": "Rb2 Na1 Cr1 Cl6\n1.0\n0.000000 5.148497 5.148497\n5.148497 0.000000 5.148497\n5.148497 5.148497 0.000000\nRb Na Cr Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cr\n0.770059 0.229941 0.229941 Cl\n0.229941 0.770059 0.770059 Cl\n0.229941 0.770059 0.229941 Cl\n0.770059 0.229941 0.770059 Cl\n0.229941 0.229941 0.770059 Cl\n0.770059 0.770059 0.229941 Cl\n",
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"elements": [
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"Cr",
"Cl"
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"volume": 272.9426398915875,
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"formula_anonymous": "ABC2D6",
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{
"id": "mp-1216137",
"created_at": "2022-09-04T14:41:53.633180Z",
"structure_string": "Y2 Co17 C1\n1.0\n-4.214417 2.435215 4.050317\n0.000000 -4.822015 4.021320\n4.214417 2.435215 4.050317\nY Co C\n2 17 1\ndirect\n0.660054 0.645693 0.660054 Y\n0.339946 0.354307 0.339946 Y\n0.904346 0.902115 0.904346 Co\n0.095654 0.097885 0.095654 Co\n0.345812 0.853269 0.345812 Co\n0.857657 0.349552 0.344940 Co\n0.344940 0.349552 0.857657 Co\n0.654188 0.146731 0.654188 Co\n0.142343 0.650448 0.655060 Co\n0.655060 0.650448 0.142343 Co\n0.718248 0.000000 0.281752 Co\n0.998878 0.287086 0.714502 Co\n0.285498 0.712914 0.001122 Co\n0.001122 0.712914 0.285498 Co\n0.714502 0.287086 0.998878 Co\n0.281752 0.000000 0.718248 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.500000 C\n",
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"elements": [
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"density": 8.006235510246336,
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{
"id": "mp-683918",
"created_at": "2022-09-04T14:41:53.650640Z",
"structure_string": "Rb12 C24 N36\n1.0\n12.468667 0.000000 0.000000\n0.000000 4.042925 0.000000\n0.000000 3.341298 25.480085\nRb C N\n12 24 36\ndirect\n0.152455 0.526179 0.012517 Rb\n0.092726 0.569519 0.399550 Rb\n0.592726 0.430481 0.100450 Rb\n0.407274 0.569519 0.899550 Rb\n0.511203 0.565272 0.259050 Rb\n0.907274 0.430481 0.600450 Rb\n0.847545 0.473821 0.987483 Rb\n0.347545 0.526179 0.512517 Rb\n0.488797 0.434728 0.740950 Rb\n0.652455 0.473821 0.487483 Rb\n0.988797 0.565272 0.759050 Rb\n0.011203 0.434728 0.240950 Rb\n0.326900 0.000584 0.121095 C\n0.242732 0.102578 0.792685 C\n0.826900 0.999416 0.378905 C\n0.998274 0.048064 0.901858 C\n0.790972 0.960318 0.292906 C\n0.173100 0.000584 0.621095 C\n0.001726 0.951936 0.098142 C\n0.130376 0.998020 0.534046 C\n0.257268 0.102578 0.292685 C\n0.369624 0.998020 0.034046 C\n0.347404 0.001484 0.649454 C\n0.152596 0.001484 0.149454 C\n0.757268 0.897422 0.207315 C\n0.673100 0.999416 0.878905 C\n0.709028 0.960318 0.792906 C\n0.209028 0.039682 0.707094 C\n0.630376 0.001980 0.965954 C\n0.742732 0.897422 0.707315 C\n0.652596 0.998516 0.350546 C\n0.869624 0.001980 0.465954 C\n0.498274 0.951936 0.598142 C\n0.501726 0.048064 0.401858 C\n0.847404 0.998516 0.850546 C\n0.290972 0.039682 0.207094 C\n0.683846 0.974045 0.300814 N\n0.828044 0.926287 0.243747 N\n0.866657 0.978280 0.330420 N\n0.220974 0.992714 0.108551 N\n0.454180 0.080451 0.441002 N\n0.301497 0.135716 0.827980 N\n0.848082 0.991929 0.511296 N\n0.133343 0.021720 0.669580 N\n0.955853 0.014332 0.856906 N\n0.183846 0.025955 0.199186 N\n0.401836 0.990252 0.082144 N\n0.598164 0.009748 0.917856 N\n0.348082 0.008071 0.988704 N\n0.098164 0.990252 0.582144 N\n0.316154 0.025955 0.699186 N\n0.651918 0.991929 0.011296 N\n0.698503 0.864284 0.172020 N\n0.279026 0.992714 0.608551 N\n0.954180 0.919549 0.058998 N\n0.366657 0.021720 0.169580 N\n0.171956 0.073713 0.756253 N\n0.816154 0.974045 0.800814 N\n0.779026 0.007286 0.891449 N\n0.455853 0.985668 0.643094 N\n0.633343 0.978280 0.830420 N\n0.045820 0.080451 0.941002 N\n0.544147 0.014332 0.356906 N\n0.328044 0.073713 0.256253 N\n0.198503 0.135716 0.327980 N\n0.151918 0.008071 0.488704 N\n0.801497 0.864284 0.672020 N\n0.720974 0.007286 0.391449 N\n0.044147 0.985668 0.143094 N\n0.545820 0.919549 0.558998 N\n0.901836 0.009748 0.417856 N\n0.671956 0.926287 0.743747 N\n",
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{
"id": "mp-976039",
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"structure_string": "Lu2 Be26\n1.0\n0.000000 5.054727 5.054727\n5.054727 0.000000 5.054727\n5.054727 5.054727 0.000000\nLu Be\n2 26\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.708553 0.291447 0.937539 Be\n0.937539 0.062461 0.708553 Be\n0.291447 0.708553 0.062461 Be\n0.062461 0.937539 0.291447 Be\n0.708553 0.937539 0.062461 Be\n0.708553 0.062461 0.291447 Be\n0.062461 0.291447 0.708553 Be\n0.937539 0.291447 0.062461 Be\n0.937539 0.708553 0.291447 Be\n0.291447 0.937539 0.708553 Be\n0.291447 0.062461 0.937539 Be\n0.062461 0.708553 0.937539 Be\n0.791447 0.437539 0.562461 Be\n0.562461 0.208553 0.791447 Be\n0.208553 0.562461 0.437539 Be\n0.437539 0.791447 0.208553 Be\n0.791447 0.208553 0.437539 Be\n0.791447 0.562461 0.208553 Be\n0.437539 0.562461 0.791447 Be\n0.562461 0.791447 0.437539 Be\n0.562461 0.437539 0.208553 Be\n0.208553 0.437539 0.791447 Be\n0.208553 0.791447 0.562461 Be\n0.437539 0.208553 0.562461 Be\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Be\n",
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{
"id": "mp-1017579",
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"structure_string": "In2 Au3\n1.0\n2.357977 -4.084136 0.000000\n2.357977 4.084136 0.000000\n0.000000 0.000000 5.759425\nIn Au\n2 3\ndirect\n0.666667 0.333333 0.326077 In\n0.333333 0.666667 0.673923 In\n0.666667 0.333333 0.815335 Au\n0.333333 0.666667 0.184665 Au\n0.000000 0.000000 0.000000 Au\n",
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{
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{
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{
"id": "mp-1147727",
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"structure_string": "Li12 Zn3 P6 S24\n1.0\n6.406675 0.000000 0.000000\n0.048848 7.930760 0.000000\n0.058237 0.042085 18.442563\nLi Zn P S\n12 3 6 24\ndirect\n0.688107 0.761994 0.331232 Li\n0.695024 0.766683 0.998546 Li\n0.314449 0.743788 0.500523 Li\n0.310455 0.733157 0.836915 Li\n0.684885 0.241926 0.329962 Li\n0.309654 0.265450 0.162093 Li\n0.315133 0.247313 0.500094 Li\n0.319917 0.250542 0.834534 Li\n0.850279 0.008056 0.499507 Li\n0.848318 0.017225 0.823458 Li\n0.140675 0.492304 0.330827 Li\n0.141437 0.456840 0.663383 Li\n0.694952 0.741143 0.667125 Zn\n0.302470 0.757306 0.164747 Zn\n0.699908 0.259595 0.000503 Zn\n0.168419 0.003795 0.330062 P\n0.186239 0.984989 0.668922 P\n0.200673 0.004963 0.001431 P\n0.810543 0.513870 0.165118 P\n0.816377 0.504495 0.500347 P\n0.820167 0.489933 0.831314 P\n0.320492 0.782213 0.293863 S\n0.330648 0.761476 0.632960 S\n0.324747 0.786751 0.966601 S\n0.663214 0.730548 0.129994 S\n0.676391 0.722023 0.463545 S\n0.678264 0.717096 0.796553 S\n0.322347 0.215429 0.293898 S\n0.335831 0.188733 0.629508 S\n0.339370 0.226432 0.967335 S\n0.686597 0.289896 0.128566 S\n0.674572 0.291534 0.460789 S\n0.671707 0.290399 0.788863 S\n0.176723 0.008608 0.113226 S\n0.195165 0.996442 0.441777 S\n0.200902 0.988461 0.780394 S\n0.790847 0.502641 0.276467 S\n0.787987 0.483018 0.612604 S\n0.818528 0.506184 0.943695 S\n0.876395 0.001989 0.290712 S\n0.876283 0.988267 0.635198 S\n0.891448 0.018957 0.960433 S\n0.113080 0.519972 0.125485 S\n0.122909 0.498960 0.466504 S\n0.123563 0.492387 0.795211 S\n",
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]
}