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{
"id": "mp-1236334",
"created_at": "2022-09-04T14:47:14.476458Z",
"structure_string": "Li1 Al2 H4 Pb2 O4 F6\n1.0\n7.210374 -0.298297 -1.503589\n-2.657985 6.850889 -0.443792\n0.290409 -0.185670 4.943535\nLi Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.500000 0.000000 0.500000 Li\n0.168297 0.683831 0.155237 Al\n0.831703 0.316169 0.844763 Al\n0.159418 0.494961 0.680118 H\n0.840582 0.505039 0.319882 H\n0.125590 0.845860 0.750649 H\n0.874410 0.154140 0.249351 H\n0.741160 0.769045 0.902933 Pb\n0.258840 0.230955 0.097067 Pb\n0.110596 0.469359 0.854148 O\n0.889404 0.530641 0.145852 O\n0.091794 0.852465 0.937359 O\n0.908206 0.147535 0.062641 O\n0.209675 0.871584 0.461552 F\n0.790325 0.128416 0.538449 F\n0.244490 0.537286 0.393128 F\n0.755510 0.462714 0.606872 F\n0.430169 0.817992 0.143667 F\n0.569831 0.182008 0.856333 F\n",
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{
"id": "mp-1217404",
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"structure_string": "V12 P16 H32 N8 O68\n1.0\n7.400250 0.000000 0.000000\n0.000000 11.698953 0.000000\n0.000000 0.000000 17.739919\nV P H N O\n12 16 32 8 68\ndirect\n0.749934 0.161801 0.899003 V\n0.749934 0.338199 0.399003 V\n0.249934 0.838199 0.100997 V\n0.249934 0.661801 0.600997 V\n0.749918 0.839189 0.809833 V\n0.749918 0.660811 0.309833 V\n0.249918 0.160811 0.190167 V\n0.249918 0.339189 0.690167 V\n0.975047 0.501063 0.998898 V\n0.475047 0.498937 0.001102 V\n0.475047 0.001063 0.501102 V\n0.975047 0.998937 0.498898 V\n0.451303 0.888617 0.671662 P\n0.048040 0.611494 0.171493 P\n0.951303 0.111383 0.328338 P\n0.548040 0.388506 0.828507 P\n0.548040 0.111494 0.328507 P\n0.951303 0.388617 0.828338 P\n0.048040 0.888506 0.671493 P\n0.451303 0.611383 0.171662 P\n0.951022 0.789773 0.971564 P\n0.547902 0.710665 0.471539 P\n0.451022 0.210227 0.028436 P\n0.047902 0.289335 0.528461 P\n0.047902 0.210665 0.028461 P\n0.451022 0.289773 0.528436 P\n0.547902 0.789335 0.971539 P\n0.951022 0.710227 0.471564 P\n0.137280 0.647716 0.861266 H\n0.362896 0.852111 0.361182 H\n0.637280 0.352284 0.138734 H\n0.862896 0.147889 0.638818 H\n0.862896 0.352111 0.138818 H\n0.637280 0.147716 0.638734 H\n0.362896 0.647889 0.861182 H\n0.137280 0.852284 0.361266 H\n0.249929 0.001774 0.803656 H\n0.249929 0.498226 0.303656 H\n0.749930 0.998226 0.196344 H\n0.749930 0.501774 0.696344 H\n0.250059 0.565582 0.799460 H\n0.250059 0.934418 0.299460 H\n0.750059 0.434418 0.200540 H\n0.750059 0.065582 0.700540 H\n0.250007 0.117533 0.859091 H\n0.250007 0.382467 0.359091 H\n0.750007 0.882467 0.140909 H\n0.750007 0.617533 0.640909 H\n0.135894 0.999341 0.885943 H\n0.364071 0.500701 0.385928 H\n0.635894 0.000659 0.114057 H\n0.864071 0.499299 0.614072 H\n0.864071 0.000701 0.114072 H\n0.635894 0.499341 0.614057 H\n0.364071 0.999299 0.885928 H\n0.135894 0.500659 0.385943 H\n0.249929 0.707440 0.787503 H\n0.249929 0.792560 0.287503 H\n0.749929 0.292560 0.212497 H\n0.749929 0.207440 0.712497 H\n0.250017 0.643390 0.826764 N\n0.250017 0.856610 0.326764 N\n0.750017 0.356610 0.173236 N\n0.750017 0.143390 0.673236 N\n0.249986 0.029594 0.858959 N\n0.249986 0.470406 0.358959 N\n0.749986 0.970406 0.141041 N\n0.749986 0.529594 0.641041 N\n0.557865 0.838190 0.891411 O\n0.941900 0.661511 0.391398 O\n0.057865 0.161810 0.108589 O\n0.441900 0.338489 0.608602 O\n0.441900 0.161511 0.108602 O\n0.057865 0.338190 0.608589 O\n0.941900 0.838489 0.891398 O\n0.557865 0.661810 0.391411 O\n0.565399 0.262488 0.851541 O\n0.934370 0.237381 0.351458 O\n0.065399 0.737512 0.148459 O\n0.434370 0.762619 0.648542 O\n0.434370 0.737381 0.148542 O\n0.065399 0.762488 0.648459 O\n0.934370 0.262619 0.851458 O\n0.565399 0.237512 0.351541 O\n0.024636 0.465570 0.890153 O\n0.475005 0.034585 0.390123 O\n0.524636 0.534430 0.109847 O\n0.975005 0.965415 0.609877 O\n0.975005 0.534585 0.109877 O\n0.524636 0.965570 0.609847 O\n0.475005 0.465415 0.890123 O\n0.024636 0.034430 0.390153 O\n0.749994 0.707752 0.778894 O\n0.749994 0.792248 0.278894 O\n0.249994 0.292248 0.221106 O\n0.249994 0.207752 0.721106 O\n0.749575 0.792721 0.008438 O\n0.749575 0.707279 0.508438 O\n0.249575 0.207279 0.991562 O\n0.249575 0.292721 0.491562 O\n0.747829 0.507229 0.989619 O\n0.747829 0.992771 0.489619 O\n0.247829 0.492771 0.010381 O\n0.247829 0.007229 0.510381 O\n0.020995 0.667148 0.971362 O\n0.477796 0.832891 0.471018 O\n0.520995 0.332852 0.028638 O\n0.977796 0.167109 0.528982 O\n0.977796 0.332891 0.028982 O\n0.520995 0.167148 0.528638 O\n0.477796 0.667109 0.971018 O\n0.020995 0.832852 0.471362 O\n0.554925 0.907129 0.744511 O\n0.945027 0.593067 0.244554 O\n0.054925 0.092871 0.255489 O\n0.445027 0.406933 0.755446 O\n0.445027 0.093067 0.255446 O\n0.054925 0.407129 0.755489 O\n0.945027 0.906933 0.744554 O\n0.554925 0.592871 0.244511 O\n0.564618 0.131331 0.978418 O\n0.935206 0.368631 0.478282 O\n0.064618 0.868669 0.021582 O\n0.435206 0.631369 0.521718 O\n0.435206 0.868631 0.021718 O\n0.064618 0.631331 0.521582 O\n0.935206 0.131369 0.978282 O\n0.564618 0.368669 0.478418 O\n0.749968 0.047328 0.845409 O\n0.749968 0.452672 0.345409 O\n0.249968 0.952672 0.154591 O\n0.249968 0.547328 0.654591 O\n0.249656 0.933666 0.694068 O\n0.249656 0.566334 0.194068 O\n0.749656 0.066334 0.305932 O\n0.749656 0.433666 0.805932 O\n",
"nsites": 136,
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"elements": [
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"P",
"H",
"N",
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],
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"density_atomic": 0.08855108523363063,
"volume": 1535.836626295223,
"volume_molar": 6.80075319699511,
"formula_full": "V12 P16 H32 N8 O68",
"formula_reduced": "V3P4H8N2O17",
"formula_anonymous": "A2B3C4D8E17",
"energy": -973.90541131,
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"updated_at": "2021-11-28T01:38:04.102000Z",
"spacegroup": 33
},
{
"id": "mp-1021520",
"created_at": "2022-09-04T14:47:14.559676Z",
"structure_string": "Ba1 Mg6 Ti1\n1.0\n3.341580 -5.787786 0.000000\n3.341580 5.787786 0.000000\n0.000000 0.000000 5.287798\nBa Mg Ti\n1 6 1\ndirect\n0.000000 0.000000 0.000000 Ba\n0.177025 0.354049 0.500000 Mg\n0.645951 0.822975 0.500000 Mg\n0.177025 0.822975 0.500000 Mg\n0.514031 0.028062 0.000000 Mg\n0.971938 0.485969 0.000000 Mg\n0.514031 0.485969 0.000000 Mg\n0.666667 0.333333 0.500000 Ti\n",
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"elements": [
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],
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"density": 2.6874438551345095,
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"formula_full": "Ba1 Mg6 Ti1",
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},
{
"id": "mp-1367479",
"created_at": "2022-09-04T14:47:14.570812Z",
"structure_string": "Sr2 Ca2 Ni2 P4 O16\n1.0\n5.720204 0.000000 0.000000\n-1.026862 6.851446 0.000000\n-1.948479 -3.466790 8.570227\nSr Ca Ni P O\n2 2 2 4 16\ndirect\n0.203099 0.748094 0.060186 Sr\n0.796901 0.251906 0.939814 Sr\n0.334519 0.758223 0.661064 Ca\n0.665481 0.241777 0.338936 Ca\n0.093206 0.290826 0.559544 Ni\n0.906794 0.709174 0.440456 Ni\n0.168090 0.189244 0.228008 P\n0.831910 0.810756 0.771992 P\n0.541481 0.731192 0.299578 P\n0.458519 0.268808 0.700422 P\n0.958408 0.680721 0.879138 O\n0.455827 0.282933 0.167981 O\n0.893419 0.042557 0.758577 O\n0.263065 0.407115 0.696281 O\n0.544173 0.717067 0.832019 O\n0.413241 0.144121 0.594020 O\n0.586759 0.855879 0.405980 O\n0.405049 0.128350 0.868886 O\n0.106581 0.957443 0.241423 O\n0.594951 0.871650 0.131114 O\n0.041592 0.319279 0.120862 O\n0.034594 0.198766 0.391588 O\n0.965406 0.801234 0.608412 O\n0.262100 0.590339 0.376334 O\n0.736935 0.592885 0.303719 O\n0.737900 0.409661 0.623666 O\n",
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"formula_full": "Sr2 Ca2 Ni2 P4 O16",
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{
"id": "mp-766960",
"created_at": "2022-09-04T14:47:14.446630Z",
"structure_string": "Li11 Fe12 B12 O36\n1.0\n9.060409 0.000000 0.000000\n-4.517175 -7.860781 0.000000\n-4.521262 2.353928 -10.270076\nLi Fe B O\n11 12 12 36\ndirect\n0.989874 0.574925 0.412565 Li\n0.730534 0.277222 0.160441 Li\n0.653197 0.912109 0.413748 Li\n0.714569 0.783329 0.667988 Li\n0.391535 0.609685 0.161250 Li\n0.666138 0.409716 0.907428 Li\n0.318551 0.245869 0.399105 Li\n0.388082 0.115160 0.667119 Li\n0.059218 0.944918 0.157800 Li\n0.334035 0.740706 0.911394 Li\n0.045729 0.445176 0.664707 Li\n0.631541 0.233579 0.380770 Fe\n0.373963 0.939477 0.127252 Fe\n0.290498 0.384794 0.883230 Fe\n0.305647 0.564655 0.378932 Fe\n0.032097 0.103540 0.640258 Fe\n0.038835 0.269499 0.119731 Fe\n0.983541 0.757203 0.884979 Fe\n0.970870 0.904133 0.379463 Fe\n0.699672 0.444798 0.635909 Fe\n0.699068 0.598873 0.123592 Fe\n0.657130 0.061911 0.880083 Fe\n0.363579 0.768080 0.633498 Fe\n0.298858 0.896612 0.375597 B\n0.032341 0.602389 0.127278 B\n0.624849 0.722031 0.872251 B\n0.971886 0.234226 0.374279 B\n0.357966 0.429769 0.622405 B\n0.698900 0.932873 0.128658 B\n0.317146 0.067616 0.874378 B\n0.641877 0.576472 0.376969 B\n0.024568 0.764858 0.618653 B\n0.369340 0.269112 0.135894 B\n0.971829 0.413269 0.875506 B\n0.696794 0.099995 0.626475 B\n0.488947 0.204807 0.163659 O\n0.094400 0.767644 0.099838 O\n0.848125 0.499503 0.114051 O\n0.238722 0.741615 0.415020 O\n0.453948 0.970508 0.346979 O\n0.878118 0.319069 0.362736 O\n0.762880 0.996941 0.609609 O\n0.150935 0.537805 0.164984 O\n0.210880 0.366871 0.657911 O\n0.757616 0.090580 0.090252 O\n0.433648 0.595010 0.593541 O\n0.516180 0.829862 0.116423 O\n0.785952 0.806238 0.855475 O\n0.906915 0.071086 0.410216 O\n0.571043 0.568630 0.918185 O\n0.125832 0.302579 0.346413 O\n0.200514 0.132595 0.840334 O\n0.550745 0.664461 0.361920 O\n0.429966 0.328946 0.612222 O\n0.824142 0.871901 0.177230 O\n0.884761 0.710431 0.659296 O\n0.424178 0.429950 0.100684 O\n0.093072 0.926832 0.579331 O\n0.202300 0.175736 0.144848 O\n0.484199 0.154245 0.862457 O\n0.581192 0.418378 0.413585 O\n0.260154 0.910171 0.915688 O\n0.803059 0.649788 0.351200 O\n0.858923 0.484570 0.843031 O\n0.203081 0.984116 0.363497 O\n0.098219 0.665102 0.612904 O\n0.555873 0.035037 0.669300 O\n0.766453 0.264180 0.596937 O\n0.139079 0.496628 0.861504 O\n0.917123 0.261684 0.919843 O\n0.512073 0.793652 0.843437 O\n",
"nsites": 71,
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"elements": [
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],
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"density": 3.2967710757226976,
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"volume": 731.4542326062457,
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"formula_full": "Li11 Fe12 B12 O36",
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"energy": -545.92468228,
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"spacegroup": 1
},
{
"id": "mp-1093729",
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"structure_string": "Hf1 Pt1 Au2\n1.0\n-5.007726 5.784019 8.174336\n5.007726 -5.784019 8.174336\n5.007726 5.784019 -8.174336\nHf Pt Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.000000 0.500000 0.500000 Pt\n0.000000 0.248734 0.248734 Au\n0.000000 0.751266 0.751266 Au\n",
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{
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