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{
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{
"id": "mp-1175326",
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"structure_string": "Li14 Mn10 O24\n1.0\n-5.947035 -0.121981 0.323346\n0.121156 -0.135858 10.219080\n-2.156707 7.190742 3.016721\nLi Mn O\n14 10 24\ndirect\n0.166637 0.833365 0.333328 Li\n0.666677 0.833366 0.333332 Li\n0.918268 0.067766 0.346771 Li\n0.418312 0.067712 0.346785 Li\n0.915069 0.598933 0.319916 Li\n0.415018 0.598934 0.319923 Li\n0.087362 0.419247 0.666280 Li\n0.587446 0.419263 0.666269 Li\n0.745871 0.247303 0.000486 Li\n0.245907 0.247310 0.000474 Li\n0.271667 0.756038 0.020492 Li\n0.771709 0.756060 0.020496 Li\n0.061584 0.910558 0.646252 Li\n0.561548 0.910539 0.646235 Li\n0.666754 0.333483 0.333403 Mn\n0.008878 0.993739 0.012732 Mn\n0.324522 0.672953 0.653867 Mn\n0.843546 0.166501 0.670912 Mn\n0.489649 0.500152 0.995603 Mn\n0.166751 0.333281 0.333337 Mn\n0.508757 0.993673 0.012638 Mn\n0.824585 0.672978 0.654050 Mn\n0.343612 0.166487 0.671018 Mn\n0.989797 0.500186 0.995711 Mn\n0.207640 0.035462 0.147415 O\n0.707581 0.035454 0.147407 O\n0.125717 0.631210 0.519253 O\n0.625774 0.631208 0.519244 O\n0.890798 0.364441 0.503339 O\n0.390653 0.364528 0.503388 O\n0.942594 0.302244 0.163311 O\n0.442719 0.302153 0.163238 O\n0.017998 0.696479 0.813123 O\n0.517915 0.696498 0.813117 O\n0.815361 0.970203 0.853497 O\n0.315363 0.970170 0.853531 O\n0.862312 0.861004 0.515674 O\n0.362342 0.860898 0.515637 O\n0.970997 0.805796 0.150987 O\n0.470989 0.805664 0.151009 O\n0.064109 0.195586 0.838329 O\n0.564072 0.195554 0.838294 O\n0.769211 0.471122 0.828354 O\n0.269251 0.471085 0.828296 O\n0.217412 0.534769 0.167007 O\n0.717323 0.534928 0.166914 O\n0.116017 0.131775 0.499723 O\n0.615925 0.131938 0.499605 O\n",
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"formula_full": "Li14 Mn10 O24",
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{
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"formula_full": "Nb1 Tl1 Pt1",
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"spacegroup": 216
},
{
"id": "mp-10289",
"created_at": "2022-09-04T14:41:15.214703Z",
"structure_string": "Ca2 B4 C4\n1.0\n-2.682809 2.682809 3.720041\n2.682809 -2.682809 3.720041\n2.682809 2.682809 -3.720041\nCa B C\n2 4 4\ndirect\n0.750000 0.750000 0.000000 Ca\n0.250000 0.250000 0.000000 Ca\n0.361067 0.861067 0.222133 B\n0.861067 0.638933 0.500000 B\n0.138933 0.361067 0.500000 B\n0.638933 0.138933 0.777867 B\n0.659301 0.840699 0.500000 C\n0.159301 0.659301 0.818601 C\n0.340699 0.159301 0.500000 C\n0.840699 0.340699 0.181399 C\n",
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{
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"structure_string": "Co12 P8 O36\n1.0\n8.816515 0.000000 -6.258336\n0.000000 8.514754 0.000000\n-1.065261 0.000000 12.993159\nCo P O\n12 8 36\ndirect\n0.265304 0.486791 0.568778 Co\n0.734696 0.986791 0.931222 Co\n0.734696 0.513209 0.431222 Co\n0.265304 0.013209 0.068778 Co\n0.090075 0.351914 0.684371 Co\n0.909925 0.851914 0.815629 Co\n0.909925 0.648086 0.315629 Co\n0.090075 0.148086 0.184371 Co\n0.608937 0.236409 0.583652 Co\n0.391063 0.736409 0.916348 Co\n0.391063 0.763591 0.416348 Co\n0.608937 0.263591 0.083652 Co\n0.133294 0.007805 0.778454 P\n0.866706 0.507805 0.721546 P\n0.866706 0.992195 0.221546 P\n0.133294 0.492195 0.278454 P\n0.479384 0.461259 0.824200 P\n0.520616 0.961259 0.675800 P\n0.520616 0.538741 0.175800 P\n0.479384 0.038741 0.324200 P\n0.123262 0.137133 0.689484 O\n0.876738 0.637133 0.810516 O\n0.876738 0.862867 0.310516 O\n0.123262 0.362867 0.189484 O\n0.786987 0.357707 0.720153 O\n0.213013 0.857707 0.779847 O\n0.213013 0.642293 0.279847 O\n0.786987 0.142293 0.220153 O\n0.041134 0.471935 0.777266 O\n0.958866 0.971935 0.722734 O\n0.958866 0.528065 0.222734 O\n0.041134 0.028065 0.277266 O\n0.244637 0.079316 0.924780 O\n0.755363 0.579316 0.575220 O\n0.755363 0.920684 0.075220 O\n0.244637 0.420684 0.424780 O\n0.474556 0.118200 0.602226 O\n0.525444 0.618200 0.897774 O\n0.525444 0.881800 0.397774 O\n0.474556 0.381800 0.102226 O\n0.282464 0.449592 0.724175 O\n0.717536 0.949592 0.775825 O\n0.717536 0.550408 0.275825 O\n0.282464 0.050408 0.224175 O\n0.490811 0.461112 0.710330 O\n0.509189 0.961112 0.789670 O\n0.509189 0.538888 0.289670 O\n0.490811 0.038888 0.210330 O\n0.561935 0.321272 0.917861 O\n0.438065 0.821272 0.582139 O\n0.438065 0.678728 0.082139 O\n0.561935 0.178728 0.417861 O\n0.911266 0.095345 0.020518 O\n0.088734 0.595345 0.479482 O\n0.088734 0.904655 0.979482 O\n0.911266 0.404655 0.520518 O\n",
"nsites": 56,
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"formula_full": "Co12 P8 O36",
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"energy": -410.67290801,
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},
{
"id": "mp-1047822",
"created_at": "2022-09-04T14:41:15.108711Z",
"structure_string": "Zn2 Mo8 O18\n1.0\n8.805655 0.000000 0.000000\n0.000000 8.805655 0.000000\n0.000000 0.000000 4.986397\nZn Mo O\n2 8 18\ndirect\n0.500000 0.000000 0.100119 Zn\n0.000000 0.500000 0.899881 Zn\n0.596988 0.289285 0.660873 Mo\n0.710715 0.596988 0.339127 Mo\n0.210715 0.096988 0.660873 Mo\n0.096988 0.789285 0.339127 Mo\n0.403012 0.710715 0.660873 Mo\n0.789285 0.903012 0.660873 Mo\n0.903012 0.210715 0.339127 Mo\n0.289285 0.403012 0.339127 Mo\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.226028 0.450286 0.999447 O\n0.950286 0.273972 0.999447 O\n0.049714 0.726028 0.999447 O\n0.773972 0.549714 0.999447 O\n0.273972 0.049714 0.000553 O\n0.549714 0.226028 0.000553 O\n0.450286 0.773972 0.000553 O\n0.726028 0.950286 0.000553 O\n0.610165 0.792899 0.493995 O\n0.292899 0.889835 0.493995 O\n0.707101 0.110165 0.493995 O\n0.389835 0.207101 0.493995 O\n0.110165 0.292899 0.506005 O\n0.207101 0.610165 0.506005 O\n0.792899 0.389835 0.506005 O\n0.889835 0.707101 0.506005 O\n",
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{
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"structure_string": "Ta3 Fe3 B3\n1.0\n2.990052 -5.178923 0.000000\n2.990052 5.178923 0.000000\n0.000000 0.000000 3.203881\nTa Fe B\n3 3 3\ndirect\n0.411651 0.000000 0.500000 Ta\n0.000000 0.411651 0.500000 Ta\n0.588349 0.588349 0.500000 Ta\n0.760375 0.000000 0.000000 Fe\n0.000000 0.760375 0.000000 Fe\n0.239625 0.239625 0.000000 Fe\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n0.000000 0.000000 0.500000 B\n",
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{
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"structure_string": "Sm6 O9\n1.0\n1.815065 7.197455 0.000000\n-1.815065 7.197455 0.000000\n0.000000 1.587649 8.774839\nSm O\n6 9\ndirect\n0.967354 0.967354 0.812794 Sm\n0.032646 0.032646 0.187206 Sm\n0.691168 0.691168 0.862270 Sm\n0.308832 0.308832 0.137730 Sm\n0.634668 0.634668 0.511198 Sm\n0.365332 0.365332 0.488802 Sm\n0.500000 0.500000 0.000000 O\n0.472521 0.472521 0.656336 O\n0.527479 0.527479 0.343664 O\n0.795702 0.795702 0.624428 O\n0.204298 0.204298 0.375572 O\n0.824864 0.824864 0.971552 O\n0.871379 0.871379 0.283548 O\n0.128621 0.128621 0.716452 O\n0.175136 0.175136 0.028448 O\n",
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{
"id": "mp-757516",
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"structure_string": "Li4 Ni16 P12 O48\n1.0\n7.683687 0.000000 0.000000\n0.000000 10.215277 0.000000\n0.000000 0.000000 12.994347\nLi Ni P O\n4 16 12 48\ndirect\n0.750000 0.274528 0.250000 Li\n0.750000 0.774528 0.250000 Li\n0.250000 0.725472 0.750000 Li\n0.250000 0.225472 0.750000 Li\n0.112223 0.797788 0.029277 Ni\n0.387777 0.297788 0.029277 Ni\n0.399984 0.006686 0.160514 Ni\n0.100016 0.506686 0.160514 Ni\n0.399984 0.506686 0.339486 Ni\n0.100016 0.006686 0.339486 Ni\n0.112223 0.297788 0.470723 Ni\n0.387777 0.797788 0.470723 Ni\n0.887777 0.702212 0.529277 Ni\n0.612223 0.202212 0.529277 Ni\n0.600016 0.493314 0.660514 Ni\n0.899984 0.993314 0.660514 Ni\n0.600016 0.993314 0.839486 Ni\n0.899984 0.493314 0.839486 Ni\n0.612223 0.702212 0.970723 Ni\n0.887777 0.202212 0.970723 Ni\n0.745906 0.428792 0.070734 P\n0.754094 0.928792 0.070734 P\n0.250000 0.248860 0.250000 P\n0.250000 0.748860 0.250000 P\n0.745906 0.928792 0.429266 P\n0.754094 0.428792 0.429266 P\n0.245906 0.571208 0.570734 P\n0.254094 0.071208 0.570734 P\n0.750000 0.751140 0.750000 P\n0.750000 0.251140 0.750000 P\n0.245906 0.071208 0.929266 P\n0.254094 0.571208 0.929266 P\n0.146819 0.601209 0.031289 O\n0.353181 0.101209 0.031289 O\n0.650042 0.558127 0.062685 O\n0.849958 0.058127 0.062685 O\n0.874237 0.808188 0.087272 O\n0.625763 0.308188 0.087272 O\n0.625997 0.923470 0.162840 O\n0.874003 0.423470 0.162840 O\n0.252037 0.843653 0.154303 O\n0.247963 0.343653 0.154303 O\n0.084449 0.663714 0.248386 O\n0.415551 0.163714 0.248386 O\n0.084449 0.163714 0.251614 O\n0.415551 0.663714 0.251614 O\n0.252037 0.343653 0.345697 O\n0.247963 0.843653 0.345697 O\n0.874003 0.923470 0.337160 O\n0.625997 0.423470 0.337160 O\n0.874237 0.308188 0.412728 O\n0.625763 0.808188 0.412728 O\n0.849958 0.558127 0.437315 O\n0.650042 0.058127 0.437315 O\n0.353181 0.601209 0.468711 O\n0.146819 0.101209 0.468711 O\n0.646819 0.398791 0.531289 O\n0.853181 0.898791 0.531289 O\n0.150042 0.441873 0.562685 O\n0.349958 0.941873 0.562685 O\n0.125763 0.691812 0.587272 O\n0.374237 0.191812 0.587272 O\n0.125997 0.076530 0.662840 O\n0.374003 0.576530 0.662840 O\n0.747963 0.656347 0.654303 O\n0.752037 0.156347 0.654303 O\n0.584449 0.336286 0.748386 O\n0.915551 0.836286 0.748386 O\n0.584449 0.836286 0.751614 O\n0.915551 0.336286 0.751614 O\n0.747963 0.156347 0.845697 O\n0.752037 0.656347 0.845697 O\n0.125997 0.576530 0.837160 O\n0.374003 0.076530 0.837160 O\n0.125763 0.191812 0.912728 O\n0.374237 0.691812 0.912728 O\n0.150042 0.941873 0.937315 O\n0.349958 0.441873 0.937315 O\n0.646819 0.898791 0.968711 O\n0.853181 0.398791 0.968711 O\n",
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{
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"formula_full": "Zr3 Co3 Sn3",
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{
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}