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{
"id": "mp-36915",
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"structure_string": "K6 Fe2 O5\n1.0\n5.793403 3.505374 0.000000\n-5.793403 3.505374 0.000000\n0.000000 0.336631 6.780824\nK Fe O\n6 2 5\ndirect\n0.209485 0.787325 0.005698 K\n0.364171 0.364171 0.828691 K\n0.756353 0.242733 0.496977 K\n0.242733 0.756353 0.496977 K\n0.644038 0.644038 0.173006 K\n0.787325 0.209485 0.005698 K\n0.790543 0.790543 0.668723 Fe\n0.189644 0.189644 0.303374 Fe\n0.842326 0.561058 0.780951 O\n0.561058 0.842326 0.780951 O\n0.928374 0.928374 0.412778 O\n0.165483 0.446866 0.228538 O\n0.446866 0.165483 0.228538 O\n",
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{
"id": "mp-662583",
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"structure_string": "Ca6 Ce6 C12 O36 F6\n1.0\n3.618052 6.280161 0.000000\n-3.618052 6.280161 0.000000\n0.000000 4.199866 18.390416\nCa Ce C O F\n6 6 12 36 6\ndirect\n0.841977 0.344089 0.000166 Ca\n0.655911 0.158023 0.499834 Ca\n0.158023 0.655911 0.999834 Ca\n0.500000 0.000000 0.000000 Ca\n0.344089 0.841977 0.500166 Ca\n0.000000 0.500000 0.500000 Ca\n0.925832 0.413859 0.750331 Ce\n0.413859 0.925832 0.250331 Ce\n0.586141 0.074168 0.749669 Ce\n0.242022 0.757978 0.750000 Ce\n0.757978 0.242022 0.250000 Ce\n0.074168 0.586141 0.249669 Ce\n0.919534 0.129928 0.614555 C\n0.748577 0.667637 0.118294 C\n0.332363 0.251423 0.381706 C\n0.129928 0.919534 0.114555 C\n0.700289 0.498102 0.386259 C\n0.251423 0.332363 0.881706 C\n0.080466 0.870072 0.385445 C\n0.870072 0.080466 0.885445 C\n0.498102 0.700289 0.886259 C\n0.501898 0.299711 0.113741 C\n0.667637 0.748577 0.618294 C\n0.299711 0.501898 0.613741 C\n0.173185 0.449612 0.822671 O\n0.736517 0.132343 0.620169 O\n0.616090 0.848192 0.554341 O\n0.550388 0.826815 0.677329 O\n0.565508 0.843044 0.122229 O\n0.314025 0.459414 0.547995 O\n0.015358 0.147906 0.549729 O\n0.449612 0.173185 0.322671 O\n0.622113 0.717635 0.829306 O\n0.848192 0.616090 0.054341 O\n0.717635 0.622113 0.329306 O\n0.867657 0.263483 0.879831 O\n0.459414 0.314025 0.047995 O\n0.888954 0.999628 0.826994 O\n0.303894 0.674103 0.620930 O\n0.383910 0.151808 0.445659 O\n0.999628 0.888954 0.326994 O\n0.151808 0.383910 0.945659 O\n0.984642 0.852094 0.450271 O\n0.263483 0.867657 0.379831 O\n0.434492 0.156956 0.877771 O\n0.696106 0.325897 0.379070 O\n0.540586 0.685975 0.952005 O\n0.000372 0.111046 0.673006 O\n0.377887 0.282365 0.170694 O\n0.147906 0.015358 0.049729 O\n0.282365 0.377887 0.670694 O\n0.843044 0.565508 0.622229 O\n0.674103 0.303894 0.120930 O\n0.685975 0.540586 0.452005 O\n0.156956 0.434492 0.377771 O\n0.826815 0.550388 0.177329 O\n0.852094 0.984642 0.950271 O\n0.325897 0.696106 0.879070 O\n0.132343 0.736517 0.120169 O\n0.111046 0.000372 0.173006 O\n0.756258 0.925988 0.226104 F\n0.243742 0.074012 0.773896 F\n0.925988 0.756258 0.726104 F\n0.074012 0.243742 0.273896 F\n0.414814 0.585186 0.250000 F\n0.585186 0.414814 0.750000 F\n",
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"volume": 835.7321913227852,
"volume_molar": 7.6256013542561565,
"formula_full": "Ca6 Ce6 C12 O36 F6",
"formula_reduced": "CaCeC2O6F",
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"energy": -534.91512711,
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"spacegroup": 15
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{
"id": "mp-754808",
"created_at": "2022-09-04T14:44:16.925400Z",
"structure_string": "La2 Mg1 O4\n1.0\n-1.966357 1.966357 6.271796\n1.966357 -1.966357 6.271796\n1.966357 1.966357 -6.271796\nLa Mg O\n2 1 4\ndirect\n0.637286 0.637286 0.000000 La\n0.362714 0.362714 0.000000 La\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.821360 0.821360 0.000000 O\n0.178640 0.178640 0.000000 O\n",
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],
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"volume": 97.00109844031373,
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"formula_full": "La2 Mg1 O4",
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{
"id": "mp-1247390",
"created_at": "2022-09-04T14:44:16.932598Z",
"structure_string": "Ba2 Sr1 N2\n1.0\n3.930579 0.000006 -0.000112\n-1.965284 3.403972 0.000000\n0.000397 0.000229 10.560664\nBa Sr N\n2 1 2\ndirect\n0.666674 0.333337 0.215478 Ba\n0.333326 0.666663 0.784522 Ba\n0.000000 0.000000 0.500000 Sr\n0.666665 0.333333 0.660744 N\n0.333335 0.666667 0.339256 N\n",
"nsites": 5,
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"elements": [
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"density": 4.586691294221148,
"density_atomic": 0.035386359649340206,
"volume": 141.29738265103592,
"volume_molar": 17.018254546882407,
"formula_full": "Ba2 Sr1 N2",
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"formula_anonymous": "AB2C2",
"energy": -25.00396542,
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"updated_at": "2021-11-28T01:36:26.212000Z",
"spacegroup": 164
},
{
"id": "mp-1215506",
"created_at": "2022-09-04T14:44:16.934523Z",
"structure_string": "Zr2 Cr1 Co3\n1.0\n4.138228 -2.517921 0.000000\n4.138228 2.517921 0.000000\n2.606190 0.000000 4.083214\nZr Cr Co\n2 1 3\ndirect\n0.626610 0.626610 0.626610 Zr\n0.373390 0.373390 0.373390 Zr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
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"formula_anonymous": "AB2C3",
"energy": -49.54368451,
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{
"id": "mp-769612",
"created_at": "2022-09-04T14:44:16.936825Z",
"structure_string": "Li6 Mn3 P6 W1 O24\n1.0\n8.782324 0.000000 0.000000\n4.287567 7.713397 0.000000\n4.252832 2.682121 7.289113\nLi Mn P W O\n6 3 6 1 24\ndirect\n0.026966 0.008331 0.030237 Li\n0.166837 0.354869 0.721649 Li\n0.502891 0.492995 0.473346 Li\n0.837170 0.640372 0.316395 Li\n0.318346 0.830852 0.639346 Li\n0.636808 0.311404 0.841001 Li\n0.146570 0.145475 0.147425 Mn\n0.364617 0.348609 0.348301 Mn\n0.658594 0.653037 0.657194 Mn\n0.752537 0.436778 0.056334 P\n0.050081 0.753515 0.446771 P\n0.441521 0.048594 0.746650 P\n0.539953 0.952444 0.242857 P\n0.957846 0.251814 0.552371 P\n0.244512 0.534997 0.952186 P\n0.847249 0.852085 0.851467 W\n0.250492 0.512100 0.130592 O\n0.536105 0.116602 0.260203 O\n0.921347 0.258420 0.072809 O\n0.107230 0.280765 0.568257 O\n0.599570 0.447358 0.235038 O\n0.821687 0.607059 0.977564 O\n0.083231 0.911219 0.262114 O\n0.221200 0.586722 0.479751 O\n0.445192 0.237921 0.595965 O\n0.389348 0.998082 0.171976 O\n0.738765 0.886381 0.097947 O\n0.023037 0.193265 0.392151 O\n0.972372 0.830799 0.607235 O\n0.255351 0.073584 0.897534 O\n0.602542 0.982043 0.822499 O\n0.543340 0.774489 0.416014 O\n0.776139 0.418883 0.553694 O\n0.892566 0.094127 0.744765 O\n0.193887 0.382364 0.966324 O\n0.419073 0.550554 0.783358 O\n0.900666 0.699689 0.460627 O\n0.095707 0.734117 0.892374 O\n0.472522 0.903221 0.679548 O\n0.695136 0.455063 0.908128 O\n",
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"formula_full": "Li6 Mn3 P6 W1 O24",
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{
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"structure_string": "Sr7 Ca1 Mn3 Fe5 O24\n1.0\n5.512605 5.513612 0.000000\n-5.512605 5.513612 0.000000\n0.000000 0.000546 7.822525\nSr Ca Mn Fe O\n7 1 3 5 24\ndirect\n0.749636 0.250380 0.250770 Sr\n0.749610 0.250371 0.749255 Sr\n0.749631 0.749631 0.749199 Sr\n0.250342 0.250342 0.250826 Sr\n0.250367 0.250367 0.749211 Sr\n0.250380 0.749636 0.250770 Sr\n0.250371 0.749610 0.749255 Sr\n0.749573 0.749573 0.250948 Ca\n0.999469 0.500466 0.499529 Mn\n0.500466 0.999469 0.499529 Mn\n0.500460 0.500460 0.499559 Mn\n0.999490 0.999490 0.000537 Fe\n0.999544 0.999544 0.499556 Fe\n0.999537 0.500443 0.000481 Fe\n0.500443 0.999537 0.000481 Fe\n0.500497 0.500497 0.000553 Fe\n0.751050 0.997870 0.002132 O\n0.746470 0.997814 0.497819 O\n0.749797 0.502131 0.002140 O\n0.749407 0.502388 0.497632 O\n0.248901 0.999595 0.000402 O\n0.253656 0.999601 0.499626 O\n0.250206 0.500352 0.000382 O\n0.250587 0.500270 0.499709 O\n0.999595 0.248901 0.000402 O\n0.999601 0.253656 0.499626 O\n0.997870 0.751050 0.002132 O\n0.997814 0.746470 0.497819 O\n0.500352 0.250206 0.000382 O\n0.500270 0.250587 0.499709 O\n0.502131 0.749797 0.002140 O\n0.502388 0.749407 0.497632 O\n0.997849 0.997849 0.248188 O\n0.999592 0.999592 0.751894 O\n0.997793 0.502237 0.253130 O\n0.999612 0.500406 0.746786 O\n0.502237 0.997793 0.253130 O\n0.500406 0.999612 0.746786 O\n0.502220 0.502220 0.252974 O\n0.500382 0.500382 0.746971 O\n",
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"density": 5.173255580447969,
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"formula_full": "Sr7 Ca1 Mn3 Fe5 O24",
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{
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"created_at": "2022-09-04T14:44:16.960294Z",
"structure_string": "Sc4 Tl2 Cu6 Se10\n1.0\n1.991255 -7.174902 0.000000\n1.991255 7.174902 0.000000\n0.000000 0.000000 16.384875\nSc Tl Cu Se\n4 2 6 10\ndirect\n0.691935 0.308065 0.593992 Sc\n0.308065 0.691935 0.406008 Sc\n0.308065 0.691935 0.093992 Sc\n0.691935 0.308065 0.906008 Sc\n0.564835 0.435165 0.250000 Tl\n0.435165 0.564835 0.750000 Tl\n0.917406 0.082594 0.535850 Cu\n0.082594 0.917406 0.464150 Cu\n0.082594 0.917406 0.035850 Cu\n0.917406 0.082594 0.964150 Cu\n0.847313 0.152687 0.250000 Cu\n0.152687 0.847313 0.750000 Cu\n0.249503 0.750497 0.250000 Se\n0.750497 0.249503 0.750000 Se\n0.936517 0.063483 0.117053 Se\n0.063483 0.936517 0.882947 Se\n0.063483 0.936517 0.617053 Se\n0.936517 0.063483 0.382947 Se\n0.674098 0.325902 0.070867 Se\n0.325902 0.674098 0.929133 Se\n0.325902 0.674098 0.570867 Se\n0.674098 0.325902 0.429133 Se\n",
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{
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"structure_string": "V4 O4 F6\n1.0\n3.729258 -0.000151 0.000061\n1.864425 5.035903 -0.001323\n0.000163 -0.002684 9.920751\nV O F\n4 4 6\ndirect\n0.144376 0.711286 0.441272 V\n0.855509 0.288944 0.558626 V\n0.144445 0.711129 0.058734 V\n0.855532 0.288905 0.941380 V\n0.327746 0.344496 0.536050 O\n0.327640 0.344717 0.963714 O\n0.672341 0.655314 0.036345 O\n0.672246 0.655516 0.463887 O\n0.206816 0.586235 0.249935 F\n0.793222 0.413696 0.750068 F\n0.038746 0.922582 0.882008 F\n0.038749 0.922625 0.617902 F\n0.961293 0.077332 0.118010 F\n0.961338 0.077224 0.382070 F\n",
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{
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{
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{
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"structure_string": "Ti2 In8 N8\n1.0\n6.259162 0.591692 -0.531542\n2.885815 5.737299 -0.212593\n1.198251 2.450232 8.569469\nTi In N\n2 8 8\ndirect\n0.746149 0.910309 0.740695 Ti\n0.253851 0.089691 0.259305 Ti\n0.782729 0.662293 0.137761 In\n0.217271 0.337707 0.862239 In\n0.701276 0.233069 0.975439 In\n0.298724 0.766931 0.024561 In\n0.777653 0.445364 0.542561 In\n0.222347 0.554636 0.457439 In\n0.229788 0.954238 0.635010 In\n0.770212 0.045762 0.364990 In\n0.947970 0.611798 0.657394 N\n0.052030 0.388202 0.342606 N\n0.943675 0.819245 0.941449 N\n0.056325 0.180755 0.058551 N\n0.454199 0.928085 0.820051 N\n0.545801 0.071915 0.179949 N\n0.410388 0.781164 0.446372 N\n0.589612 0.218836 0.553628 N\n",
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}