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{
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{
"id": "mp-1308491",
"created_at": "2022-09-04T14:43:39.200608Z",
"structure_string": "Li10 Mn8 O16\n1.0\n5.821149 0.009432 -0.000434\n-2.895862 8.800071 -4.950273\n2.914886 2.891680 4.864536\nLi Mn O\n10 8 16\ndirect\n0.000970 0.250586 0.249488 Li\n0.999418 0.749634 0.750397 Li\n0.903310 0.395643 0.576960 Li\n0.918052 0.913563 0.066562 Li\n0.082295 0.586409 0.432669 Li\n0.096433 0.104786 0.923681 Li\n0.500001 0.250045 0.750417 Li\n0.500001 0.749889 0.249875 Li\n0.999614 0.749666 0.249737 Li\n0.000108 0.250345 0.750368 Li\n0.498531 0.996436 0.999399 Mn\n0.501682 0.503671 0.500275 Mn\n0.508501 0.003409 0.488407 Mn\n0.491446 0.496542 0.011516 Mn\n0.005717 0.002572 0.489912 Mn\n0.994259 0.497246 0.010053 Mn\n0.500022 0.250047 0.250193 Mn\n0.499920 0.749982 0.750077 Mn\n0.746765 0.121571 0.608612 O\n0.736229 0.616444 0.119766 O\n0.262974 0.883932 0.380264 O\n0.253603 0.377589 0.891709 O\n0.730824 0.876321 0.394367 O\n0.726119 0.374148 0.900512 O\n0.272695 0.125259 0.599647 O\n0.270330 0.624137 0.105318 O\n0.260914 0.869387 0.884315 O\n0.253786 0.389529 0.390260 O\n0.733578 0.873581 0.868342 O\n0.750467 0.391974 0.378581 O\n0.249554 0.107981 0.121696 O\n0.266708 0.626582 0.631216 O\n0.745749 0.110300 0.110427 O\n0.739424 0.630794 0.614981 O\n",
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{
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"created_at": "2022-09-04T14:43:44.833906Z",
"structure_string": "Li10 Co8 O16\n1.0\n2.889363 -5.004524 0.000000\n2.889363 5.004524 0.000000\n0.000000 0.000000 9.537281\nLi Co O\n10 8 16\ndirect\n0.191288 0.808712 0.057483 Li\n0.617424 0.808712 0.057483 Li\n0.333333 0.666667 0.277615 Li\n0.000000 0.000000 0.480115 Li\n0.191288 0.382576 0.057483 Li\n0.808712 0.617424 0.557483 Li\n0.382576 0.191288 0.557483 Li\n0.666667 0.333333 0.777615 Li\n0.808712 0.191288 0.557483 Li\n0.000000 0.000000 0.980115 Li\n0.333333 0.666667 0.527655 Co\n0.666667 0.333333 0.027655 Co\n0.659630 0.829815 0.786131 Co\n0.170185 0.340370 0.786131 Co\n0.829815 0.659630 0.286131 Co\n0.829815 0.170185 0.286131 Co\n0.170185 0.829815 0.786131 Co\n0.340370 0.170185 0.286131 Co\n0.158696 0.841304 0.399561 O\n0.493048 0.986097 0.671847 O\n0.013903 0.506952 0.671847 O\n0.682609 0.841304 0.399561 O\n0.333333 0.666667 0.894872 O\n0.493048 0.506952 0.671847 O\n0.841304 0.682609 0.899561 O\n0.158696 0.317391 0.399561 O\n0.506952 0.493048 0.171847 O\n0.666667 0.333333 0.394872 O\n0.000000 0.000000 0.179407 O\n0.986097 0.493048 0.171847 O\n0.000000 0.000000 0.679407 O\n0.317391 0.158696 0.899561 O\n0.506952 0.013903 0.171847 O\n0.841304 0.158696 0.899561 O\n",
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"elements": [
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"density": 4.797499245681211,
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"volume": 275.8160011416164,
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"formula_full": "Li10 Co8 O16",
"formula_reduced": "Li5(CoO2)4",
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"updated_at": "2021-11-28T01:36:18.487000Z",
"spacegroup": 186
},
{
"id": "mp-754310",
"created_at": "2022-09-04T14:45:20.012306Z",
"structure_string": "Fe5 O4 F8\n1.0\n3.198624 -3.411389 0.000000\n3.198624 3.411389 0.000000\n0.000000 0.000000 8.937489\nFe O F\n5 4 8\ndirect\n0.000000 0.000000 0.680720 Fe\n0.000000 0.000000 0.319280 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.172975 Fe\n0.500000 0.500000 0.827025 Fe\n0.303124 0.303124 0.345609 O\n0.303124 0.303124 0.654391 O\n0.696876 0.696876 0.345609 O\n0.696876 0.696876 0.654391 O\n0.207971 0.792029 0.500000 F\n0.208735 0.791265 0.825273 F\n0.208735 0.791265 0.174727 F\n0.306200 0.306200 0.000000 F\n0.693800 0.693800 0.000000 F\n0.791265 0.208735 0.174727 F\n0.791265 0.208735 0.825273 F\n0.792029 0.207971 0.500000 F\n",
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],
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"density": 4.215978605145998,
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"volume": 195.04730421763995,
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"formula_full": "Fe5 O4 F8",
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},
{
"id": "mp-1188581",
"created_at": "2022-09-04T14:43:03.045981Z",
"structure_string": "Si5 H8 Cl4\n1.0\n-4.666862 4.666862 3.594421\n4.666862 -4.666862 3.594421\n4.666862 4.666862 -3.594421\nSi H Cl\n5 8 4\ndirect\n0.250000 0.750000 0.500000 Si\n0.859962 0.620283 0.377900 Si\n0.242384 0.482062 0.622100 Si\n0.379717 0.757616 0.239679 Si\n0.517938 0.140038 0.760321 Si\n0.790392 0.655750 0.194715 H\n0.461034 0.595677 0.805285 H\n0.344250 0.538966 0.134642 H\n0.404323 0.209608 0.865358 H\n0.685451 0.370830 0.339033 H\n0.031797 0.346417 0.660967 H\n0.629170 0.968203 0.314620 H\n0.653583 0.314549 0.685380 H\n0.829454 0.812219 0.602045 Cl\n0.210174 0.227408 0.397955 Cl\n0.187781 0.789826 0.017235 Cl\n0.772592 0.170546 0.982765 Cl\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "Cl-H-Si",
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"formula_full": "Si5 H8 Cl4",
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},
{
"id": "mp-752802",
"created_at": "2022-09-04T14:46:32.033223Z",
"structure_string": "Fe5 O4 F8\n1.0\n0.000000 4.968193 8.157966\n2.708410 0.000000 8.157966\n2.708410 4.968193 0.000000\nFe O F\n5 4 8\ndirect\n0.750000 0.750000 0.750000 Fe\n0.087438 0.087438 0.412562 Fe\n0.659054 0.659054 0.340946 Fe\n0.412562 0.412562 0.087438 Fe\n0.340946 0.340946 0.659054 Fe\n0.540877 0.119897 0.858145 O\n0.481081 0.858145 0.119897 O\n0.858145 0.481081 0.540877 O\n0.119897 0.540877 0.481081 O\n0.249134 0.750866 0.249134 F\n0.895639 0.272339 0.202238 F\n0.523300 0.976700 0.523300 F\n0.272339 0.895639 0.629784 F\n0.750866 0.249134 0.750866 F\n0.629784 0.202238 0.272339 F\n0.202238 0.629784 0.895639 F\n0.976700 0.523300 0.976700 F\n",
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"formula_full": "Fe5 O4 F8",
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"energy": -113.46850862,
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"spacegroup": 22
},
{
"id": "mp-1274955",
"created_at": "2022-09-04T14:48:23.712616Z",
"structure_string": "Li5 Mn4 O8\n1.0\n5.782776 -0.072808 0.016782\n-0.074442 5.828653 -0.047075\n2.868966 2.838136 4.888613\nLi Mn O\n5 4 8\ndirect\n0.000271 0.500170 0.999634 Li\n0.922283 0.815780 0.168390 Li\n0.077564 0.183701 0.831829 Li\n0.499853 0.499969 0.500126 Li\n0.000190 0.499967 0.500041 Li\n0.500099 0.000388 0.999775 Mn\n0.999664 0.999896 0.500042 Mn\n0.500272 0.499860 0.999776 Mn\n0.500270 0.000276 0.500145 Mn\n0.745061 0.237682 0.498277 O\n0.254478 0.762239 0.502223 O\n0.724784 0.749853 0.524265 O\n0.274932 0.249991 0.475815 O\n0.258944 0.754024 0.004824 O\n0.750731 0.778066 0.985861 O\n0.249235 0.222039 0.013975 O\n0.741369 0.246099 0.995000 O\n",
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"formula_full": "Li5 Mn4 O8",
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{
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"structure_string": "Li5 Fe4 O8\n1.0\n5.263909 -3.031974 0.000000\n5.263909 3.031974 0.000000\n3.517514 0.000000 4.952646\nLi Fe O\n5 4 8\ndirect\n0.965499 0.553384 0.965499 Li\n0.553384 0.965499 0.965499 Li\n0.124694 0.124694 0.124694 Li\n0.965499 0.965499 0.553384 Li\n0.491418 0.491418 0.491418 Li\n0.977694 0.977694 0.977694 Fe\n0.490335 0.490335 0.990621 Fe\n0.490335 0.990621 0.490335 Fe\n0.990621 0.490335 0.490335 Fe\n0.248317 0.248317 0.248317 O\n0.730088 0.233722 0.233722 O\n0.233722 0.730088 0.233722 O\n0.233722 0.233722 0.730088 O\n0.737260 0.737260 0.259550 O\n0.737260 0.259550 0.737260 O\n0.259550 0.737260 0.737260 O\n0.734294 0.734294 0.734294 O\n",
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{
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"structure_string": "Gd7 Y5 Nb4 O28\n1.0\n6.542603 0.000000 0.000000\n0.005977 7.565975 0.000000\n2.336853 0.014368 12.377902\nGd Y Nb O\n7 5 4 28\ndirect\n0.231653 0.007852 0.767842 Gd\n0.465228 0.992538 0.000890 Gd\n0.964291 0.992443 0.499648 Gd\n0.268075 0.749031 0.267006 Gd\n0.766963 0.748487 0.767322 Gd\n0.232531 0.250783 0.233693 Gd\n0.732464 0.251399 0.733294 Gd\n0.768698 0.507652 0.231606 Y\n0.268955 0.507650 0.731640 Y\n0.037613 0.492135 0.499459 Y\n0.537037 0.492079 0.000138 Y\n0.732367 0.007161 0.267689 Y\n0.502930 0.748761 0.501035 Nb\n0.002107 0.748758 0.001998 Nb\n0.998536 0.250856 0.998801 Nb\n0.499816 0.251338 0.497525 Nb\n0.896776 0.793963 0.154292 O\n0.399331 0.791344 0.653990 O\n0.218074 0.209148 0.472260 O\n0.717590 0.210039 0.972700 O\n0.603468 0.294262 0.345629 O\n0.102349 0.297134 0.847109 O\n0.280612 0.703194 0.026459 O\n0.781233 0.702657 0.525227 O\n0.053657 0.499889 0.315115 O\n0.553388 0.500051 0.815454 O\n0.446896 0.001198 0.186852 O\n0.943608 0.999974 0.685281 O\n0.894709 0.500014 0.036520 O\n0.395747 0.499890 0.533886 O\n0.600114 0.999928 0.465613 O\n0.098990 0.000047 0.967240 O\n0.040023 0.999400 0.318730 O\n0.541883 0.000028 0.819723 O\n0.461601 0.500185 0.180021 O\n0.961908 0.499976 0.679259 O\n0.211988 0.770409 0.457783 O\n0.711135 0.770069 0.958526 O\n0.915943 0.226546 0.165233 O\n0.418138 0.229038 0.664676 O\n0.286839 0.275931 0.041478 O\n0.787370 0.276239 0.540156 O\n0.584501 0.726319 0.335151 O\n0.082867 0.724205 0.836051 O\n",
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{
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"structure_string": "Na7 U5 Si4 O24\n1.0\n6.801876 -0.008709 -0.998267\n-0.194633 6.975681 -0.677513\n-0.000544 -0.011356 12.025722\nNa U Si O\n7 5 4 24\ndirect\n0.500000 0.000000 0.000000 Na\n0.250194 0.510321 0.990589 Na\n0.749806 0.489679 0.009411 Na\n0.235487 0.986762 0.446635 Na\n0.764513 0.013238 0.553365 Na\n0.240793 0.489919 0.442116 Na\n0.759207 0.510081 0.557884 Na\n0.000000 0.000000 0.000000 U\n0.828688 0.213788 0.280200 U\n0.171312 0.786212 0.719800 U\n0.557859 0.709224 0.272592 U\n0.442141 0.290776 0.727408 U\n0.350720 0.195420 0.235982 Si\n0.649280 0.804580 0.764018 Si\n0.011207 0.717263 0.230338 Si\n0.988793 0.282737 0.769662 Si\n0.166110 0.215853 0.306866 O\n0.833890 0.784147 0.693134 O\n0.508709 0.033944 0.279109 O\n0.491291 0.966056 0.720891 O\n0.501143 0.383807 0.259207 O\n0.498857 0.616193 0.740793 O\n0.736620 0.855599 0.899322 O\n0.263380 0.144401 0.100678 O\n0.984927 0.263460 0.905605 O\n0.015073 0.736540 0.094395 O\n0.873516 0.529406 0.246461 O\n0.126484 0.470594 0.753539 O\n0.232125 0.712170 0.298885 O\n0.767875 0.287830 0.701115 O\n0.883325 0.892957 0.283841 O\n0.116675 0.107043 0.716159 O\n0.807221 0.152038 0.105288 O\n0.192779 0.847962 0.894712 O\n0.858056 0.257104 0.441584 O\n0.141944 0.742896 0.558416 O\n0.510937 0.692664 0.111072 O\n0.489063 0.307336 0.888928 O\n0.609301 0.726002 0.433486 O\n0.390699 0.273998 0.566514 O\n",
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}