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{
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{
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{
"id": "mp-753461",
"created_at": "2022-09-04T14:46:09.401126Z",
"structure_string": "Li4 Mn3 O1 F11\n1.0\n5.770844 0.000000 0.000000\n-1.052412 5.960238 0.000000\n-1.001741 -1.665803 6.147285\nLi Mn O F\n4 3 1 11\ndirect\n0.151969 0.589531 0.330502 Li\n0.383205 0.663431 0.857871 Li\n0.609342 0.331066 0.137173 Li\n0.858651 0.406530 0.679147 Li\n0.724372 0.862288 0.376531 Mn\n0.001956 0.001607 0.011115 Mn\n0.293752 0.135198 0.582460 Mn\n0.051004 0.969614 0.333495 O\n0.046485 0.695700 0.903610 F\n0.404393 0.853321 0.591190 F\n0.681216 0.878994 0.010861 F\n0.181045 0.415115 0.580936 F\n0.434226 0.618503 0.197524 F\n0.562021 0.360311 0.793124 F\n0.825687 0.594625 0.426231 F\n0.314907 0.110866 0.990839 F\n0.602066 0.145750 0.385903 F\n0.952363 0.307472 0.110488 F\n0.921338 0.060077 0.700996 F\n",
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{
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"structure_string": "Gd4 Hf2 O10\n1.0\n2.773779 5.978207 0.000000\n-2.773779 5.978207 0.000000\n0.000000 2.991371 7.126935\nGd Hf O\n4 2 10\ndirect\n0.366432 0.353409 0.750210 Gd\n0.353409 0.366432 0.250210 Gd\n0.646591 0.633568 0.749790 Gd\n0.633568 0.646591 0.249790 Gd\n0.000000 0.000000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.249672 0.603583 0.956119 O\n0.603583 0.249672 0.456119 O\n0.978138 0.678454 0.641446 O\n0.321546 0.021862 0.858554 O\n0.678454 0.978138 0.141446 O\n0.021862 0.321546 0.358554 O\n0.396417 0.750328 0.543881 O\n0.828697 0.171303 0.750000 O\n0.750328 0.396417 0.043881 O\n0.171303 0.828697 0.250000 O\n",
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{
"id": "mp-1175230",
"created_at": "2022-09-04T14:46:09.450906Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.111007 0.000000 0.000000\n-1.685633 5.578349 0.000000\n-0.746429 -1.735227 7.617784\nLi Mn Co O\n7 4 1 12\ndirect\n0.503891 0.082066 0.825511 Li\n0.507786 0.749261 0.493673 Li\n0.497084 0.246445 0.499092 Li\n0.481422 0.912267 0.177297 Li\n0.502479 0.423800 0.180310 Li\n0.508434 0.585608 0.824871 Li\n0.999398 0.832959 0.338167 Li\n0.995086 0.997679 0.000358 Mn\n0.997110 0.336181 0.337228 Mn\n0.009439 0.165492 0.665330 Mn\n0.998494 0.503252 0.001049 Mn\n0.998425 0.666438 0.652906 Co\n0.767080 0.208827 0.066975 O\n0.778044 0.900777 0.761395 O\n0.792199 0.380595 0.764479 O\n0.778152 0.063325 0.438802 O\n0.760780 0.528120 0.413156 O\n0.769421 0.708936 0.065096 O\n0.238014 0.971933 0.594622 O\n0.219072 0.603445 0.232091 O\n0.210868 0.122612 0.229512 O\n0.221869 0.789588 0.930517 O\n0.215232 0.282129 0.913064 O\n0.250221 0.438266 0.594499 O\n",
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{
"id": "mp-757732",
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"structure_string": "Li1 Fe1 P3 O9\n1.0\n3.742504 -5.160188 0.000000\n3.742504 5.160188 0.000000\n-3.372395 0.000000 5.409329\nLi Fe P O\n1 1 3 9\ndirect\n0.527385 0.527385 0.527385 Li\n0.993205 0.993205 0.993205 Fe\n0.971090 0.098512 0.518556 P\n0.098512 0.518556 0.971090 P\n0.518556 0.971090 0.098512 P\n0.739351 0.139789 0.374041 O\n0.915653 0.612810 0.881402 O\n0.369836 0.109343 0.063110 O\n0.109343 0.063110 0.369836 O\n0.881402 0.915653 0.612810 O\n0.139789 0.374041 0.739351 O\n0.612810 0.881402 0.915653 O\n0.063110 0.369836 0.109343 O\n0.374041 0.739351 0.139789 O\n",
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{
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"structure_string": "Be16 B8 O32\n1.0\n4.471131 0.000000 0.000000\n0.000000 9.594058 0.000000\n0.000000 0.000000 12.710965\nBe B O\n16 8 32\ndirect\n0.228523 0.506510 0.192607 Be\n0.771477 0.006510 0.307393 Be\n0.271477 0.493490 0.692607 Be\n0.728523 0.993490 0.807393 Be\n0.771477 0.493490 0.807393 Be\n0.228523 0.993490 0.692607 Be\n0.728523 0.506510 0.307393 Be\n0.271477 0.006510 0.192607 Be\n0.214187 0.740077 0.065697 Be\n0.785813 0.240077 0.434303 Be\n0.285813 0.259923 0.565697 Be\n0.714187 0.759923 0.934303 Be\n0.785813 0.259923 0.934303 Be\n0.214187 0.759923 0.565697 Be\n0.714187 0.740077 0.434303 Be\n0.285813 0.240077 0.065697 Be\n0.719198 0.614277 0.113091 B\n0.280802 0.114277 0.386909 B\n0.780802 0.385723 0.613091 B\n0.219198 0.885723 0.886909 B\n0.280802 0.385723 0.886909 B\n0.719198 0.885723 0.613091 B\n0.219198 0.614277 0.386909 B\n0.780802 0.114277 0.113091 B\n0.870990 0.540393 0.189213 O\n0.129010 0.040393 0.310787 O\n0.629010 0.459607 0.689213 O\n0.370990 0.959607 0.810787 O\n0.129010 0.459607 0.810787 O\n0.870990 0.959607 0.689213 O\n0.370990 0.540393 0.310787 O\n0.629010 0.040393 0.189213 O\n0.410570 0.609021 0.110036 O\n0.589430 0.109021 0.389964 O\n0.089430 0.390979 0.610036 O\n0.910570 0.890979 0.889964 O\n0.589430 0.390979 0.889964 O\n0.410570 0.890979 0.610036 O\n0.910570 0.609021 0.389964 O\n0.089430 0.109021 0.110036 O\n0.870697 0.694003 0.039895 O\n0.129303 0.194003 0.460105 O\n0.629303 0.305997 0.539895 O\n0.370697 0.805997 0.960105 O\n0.129303 0.305997 0.960105 O\n0.870697 0.805997 0.539895 O\n0.370697 0.694003 0.460105 O\n0.629303 0.194003 0.039895 O\n0.305139 0.348645 0.161726 O\n0.694861 0.848645 0.338274 O\n0.194861 0.651355 0.661726 O\n0.805139 0.151355 0.838274 O\n0.694861 0.651355 0.838274 O\n0.305139 0.151355 0.661726 O\n0.805139 0.348645 0.338274 O\n0.194861 0.848645 0.161726 O\n",
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{
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"structure_string": "Li4 Nd2 Ge2\n1.0\n2.180138 -3.776109 0.000000\n2.180138 3.776109 0.000000\n0.000000 0.000000 9.495209\nLi Nd Ge\n4 2 2\ndirect\n0.333333 0.666667 0.565255 Li\n0.666667 0.333333 0.434745 Li\n0.666667 0.333333 0.065255 Li\n0.333333 0.666667 0.934745 Li\n0.333333 0.666667 0.250000 Nd\n0.666667 0.333333 0.750000 Nd\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n",
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{
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"structure_string": "Mn4 Fe2 C28 O28\n1.0\n7.395143 6.177131 0.000000\n-7.395143 6.177131 0.000000\n0.000000 1.614117 11.918634\nMn Fe C O\n4 2 28 28\ndirect\n0.222089 0.222089 0.065925 Mn\n0.777911 0.777911 0.934075 Mn\n0.697767 0.302233 0.500000 Mn\n0.302233 0.697767 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.057456 0.057456 0.852538 C\n0.942544 0.942544 0.147462 C\n0.876285 0.123715 0.000000 C\n0.123715 0.876285 0.000000 C\n0.082054 0.259331 0.169443 C\n0.259331 0.082054 0.169443 C\n0.917946 0.740669 0.830557 C\n0.740669 0.917946 0.830557 C\n0.358792 0.358792 0.103665 C\n0.641208 0.641208 0.896335 C\n0.160792 0.343941 0.959490 C\n0.343941 0.160792 0.959490 C\n0.839208 0.656059 0.040510 C\n0.656059 0.839208 0.040510 C\n0.626265 0.626265 0.563268 C\n0.373735 0.373735 0.436732 C\n0.580433 0.580433 0.361834 C\n0.419567 0.419567 0.638166 C\n0.820582 0.179418 0.500000 C\n0.179418 0.820582 0.500000 C\n0.830562 0.459471 0.436474 C\n0.459471 0.830562 0.436474 C\n0.169438 0.540529 0.563526 C\n0.540529 0.169438 0.563526 C\n0.734018 0.350855 0.642926 C\n0.350855 0.734018 0.642926 C\n0.265982 0.649145 0.357074 C\n0.649145 0.265982 0.357074 C\n0.093583 0.093583 0.758748 O\n0.906417 0.906417 0.241252 O\n0.798086 0.201914 0.000000 O\n0.201914 0.798086 0.000000 O\n0.997178 0.285244 0.234575 O\n0.285244 0.997178 0.234575 O\n0.002822 0.714756 0.765425 O\n0.714756 0.002822 0.765425 O\n0.446574 0.446574 0.127963 O\n0.553426 0.553426 0.872037 O\n0.122579 0.424217 0.897459 O\n0.424217 0.122579 0.897459 O\n0.877421 0.575783 0.102541 O\n0.575783 0.877421 0.102541 O\n0.706607 0.706607 0.603131 O\n0.293393 0.293393 0.396869 O\n0.633396 0.633396 0.274911 O\n0.366604 0.366604 0.725089 O\n0.898835 0.101165 0.500000 O\n0.101165 0.898835 0.500000 O\n0.914572 0.556500 0.396650 O\n0.556500 0.914572 0.396650 O\n0.085428 0.443500 0.603350 O\n0.443500 0.085428 0.603350 O\n0.758947 0.378393 0.731843 O\n0.378393 0.758947 0.731843 O\n0.241053 0.621607 0.268157 O\n0.621607 0.241053 0.268157 O\n",
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},
{
"id": "mp-1214462",
"created_at": "2022-09-04T14:46:09.476438Z",
"structure_string": "Ca2 Zn4 Br12 O12\n1.0\n6.196932 5.279168 -1.902869\n6.196932 -5.279168 -1.902869\n-0.778050 0.000000 -11.456850\nCa Zn Br O\n2 4 12 12\ndirect\n0.651980 0.651980 0.706395 Ca\n0.348020 0.348020 0.293605 Ca\n0.239937 0.239937 0.668787 Zn\n0.760063 0.760063 0.331213 Zn\n0.032475 0.032475 0.241470 Zn\n0.967525 0.967525 0.758530 Zn\n0.125283 0.125283 0.864898 Br\n0.874717 0.874717 0.135102 Br\n0.663099 0.059640 0.828895 Br\n0.336900 0.940360 0.171105 Br\n0.940360 0.336900 0.171105 Br\n0.059640 0.663099 0.828895 Br\n0.101499 0.101499 0.560835 Br\n0.898501 0.898501 0.439165 Br\n0.542469 0.175665 0.577248 Br\n0.457531 0.824335 0.422752 Br\n0.824335 0.457531 0.422752 Br\n0.175665 0.542469 0.577248 Br\n0.169796 0.169796 0.297192 O\n0.830204 0.830204 0.702808 O\n0.505619 0.717742 0.908995 O\n0.494381 0.282258 0.091005 O\n0.282258 0.494381 0.091005 O\n0.717742 0.505619 0.908995 O\n0.478293 0.781484 0.577985 O\n0.521707 0.218516 0.422015 O\n0.218516 0.521707 0.422015 O\n0.781484 0.478293 0.577985 O\n0.387968 0.387968 0.028267 O\n0.612032 0.612032 0.971733 O\n",
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"elements": [
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],
"chemical_system": "Br-Ca-O-Zn",
"density": 3.2389281366133043,
"density_atomic": 0.03920310706749264,
"volume": 765.2454676194815,
"volume_molar": 15.3613864065218,
"formula_full": "Ca2 Zn4 Br12 O12",
"formula_reduced": "CaZn2(BrO)6",
"formula_anonymous": "AB2C6D6",
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"spacegroup": 12
},
{
"id": "mp-1041634",
"created_at": "2022-09-04T14:46:09.481279Z",
"structure_string": "Ca2 Ti2 P4 O14\n1.0\n6.242290 0.000000 0.000000\n2.500314 6.198754 0.000000\n0.292102 0.655535 7.223737\nCa Ti P O\n2 2 4 14\ndirect\n0.293707 0.713709 0.634433 Ca\n0.706293 0.286291 0.365567 Ca\n0.268049 0.127554 0.171458 Ti\n0.731951 0.872446 0.828542 Ti\n0.168429 0.657588 0.121415 P\n0.831571 0.342412 0.878585 P\n0.237583 0.218365 0.612223 P\n0.762417 0.781635 0.387777 P\n0.080315 0.732080 0.920242 O\n0.919685 0.267920 0.079758 O\n0.249268 0.814836 0.207221 O\n0.750732 0.185164 0.792779 O\n0.338237 0.420648 0.140743 O\n0.661763 0.579352 0.859257 O\n0.637043 0.630776 0.452385 O\n0.362957 0.369224 0.547615 O\n0.104984 0.168245 0.459812 O\n0.895016 0.831755 0.540188 O\n0.058313 0.350353 0.762917 O\n0.606336 0.998074 0.286315 O\n0.393664 0.001926 0.713685 O\n0.941687 0.649647 0.237083 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Ti",
"P",
"O"
],
"chemical_system": "Ca-O-P-Ti",
"density": 3.111608584968755,
"density_atomic": 0.07870682842928153,
"volume": 279.51831421802376,
"volume_molar": 7.651357423722039,
"formula_full": "Ca2 Ti2 P4 O14",
"formula_reduced": "CaTiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -174.26356439,
"energy_per_atom": -7.921071108636363,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:23.439000Z",
"spacegroup": 2
},
{
"id": "mp-1048047",
"created_at": "2022-09-04T14:46:09.517417Z",
"structure_string": "Mg2 Fe8 O18\n1.0\n8.240905 0.000000 0.000000\n0.000000 8.240905 0.000000\n0.000000 0.000000 5.258937\nMg Fe O\n2 8 18\ndirect\n0.000000 0.500000 0.815423 Mg\n0.500000 0.000000 0.184577 Mg\n0.910027 0.780369 0.373557 Fe\n0.780369 0.089973 0.626443 Fe\n0.280369 0.589973 0.373557 Fe\n0.410027 0.280369 0.626443 Fe\n0.089973 0.219631 0.373557 Fe\n0.719631 0.410027 0.373557 Fe\n0.589973 0.719631 0.626443 Fe\n0.219631 0.910027 0.626443 Fe\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.297064 0.942709 0.951564 O\n0.557291 0.797064 0.951564 O\n0.442709 0.202936 0.951564 O\n0.702936 0.057291 0.951564 O\n0.202936 0.557291 0.048436 O\n0.942709 0.702936 0.048436 O\n0.057291 0.297064 0.048436 O\n0.797064 0.442709 0.048436 O\n0.895557 0.297149 0.555666 O\n0.202851 0.395557 0.555666 O\n0.797149 0.604443 0.555666 O\n0.104443 0.702851 0.555666 O\n0.395557 0.797149 0.444334 O\n0.297149 0.104443 0.444334 O\n0.702851 0.895557 0.444334 O\n0.604443 0.202851 0.444334 O\n",
"nsites": 28,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 3.6421871869192555,
"density_atomic": 0.07839895029015154,
"volume": 357.14763904839367,
"volume_molar": 7.681404837325354,
"formula_full": "Mg2 Fe8 O18",
"formula_reduced": "MgFe4O9",
"formula_anonymous": "AB4C9",
"energy": -197.80906116,
"energy_per_atom": -7.064609327142857,
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"updated_at": "2021-11-28T01:37:19.015000Z",
"spacegroup": 85
}
]
}