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{
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"results": [
{
"id": "mp-637600",
"created_at": "2022-09-04T14:41:28.795146Z",
"structure_string": "Gd6 Co1 Br10\n1.0\n7.410215 0.000000 0.000000\n-2.542336 8.804632 0.000000\n-1.189962 -3.477450 8.496222\nGd Co Br\n6 1 10\ndirect\n0.864556 0.139065 0.681377 Gd\n0.525128 0.703582 0.406366 Gd\n0.474872 0.296418 0.593634 Gd\n0.135444 0.860935 0.318623 Gd\n0.623362 0.044350 0.251265 Gd\n0.376638 0.955650 0.748735 Gd\n0.500000 0.000000 0.500000 Co\n0.410662 0.629114 0.678292 Br\n0.766247 0.088634 0.963150 Br\n0.233753 0.911366 0.036850 Br\n0.951536 0.819737 0.586208 Br\n0.295985 0.267837 0.860077 Br\n0.704015 0.732163 0.139923 Br\n0.048464 0.180263 0.413792 Br\n0.589338 0.370886 0.321708 Br\n0.869520 0.468992 0.779433 Br\n0.130480 0.531008 0.220567 Br\n",
"nsites": 17,
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"elements": [
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],
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"volume": 554.3293443364942,
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"formula_full": "Gd6 Co1 Br10",
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"formula_anonymous": "AB6C10",
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"updated_at": "2021-11-28T01:35:22.098000Z",
"spacegroup": 2
},
{
"id": "mp-779609",
"created_at": "2022-09-04T14:41:29.095091Z",
"structure_string": "V8 O2 F22\n1.0\n5.240702 0.000000 0.000000\n2.614264 4.794077 0.000000\n2.619121 1.075814 17.260196\nV O F\n8 2 22\ndirect\n0.644006 0.611865 0.132016 V\n0.130311 0.132586 0.623253 V\n0.237775 0.253465 0.249054 V\n0.754319 0.753460 0.749235 V\n0.863231 0.874696 0.376128 V\n0.380957 0.374585 0.874986 V\n0.008352 0.996050 0.001221 V\n0.482899 0.489318 0.507059 V\n0.341855 0.336410 0.578710 O\n0.865047 0.460328 0.204143 O\n0.830848 0.843260 0.088811 F\n0.911498 0.321117 0.059779 F\n0.420496 0.803757 0.562924 F\n0.335892 0.928067 0.188146 F\n0.625581 0.038257 0.287375 F\n0.147159 0.535906 0.786071 F\n0.394214 0.781539 0.043169 F\n0.415973 0.409260 0.161361 F\n0.916638 0.919925 0.661241 F\n0.110440 0.720104 0.463041 F\n0.150485 0.565486 0.313030 F\n0.835303 0.445136 0.687357 F\n0.078745 0.089189 0.337124 F\n0.883980 0.285616 0.536191 F\n0.591215 0.590370 0.838221 F\n0.616050 0.209058 0.963247 F\n0.653956 0.657211 0.417645 F\n0.360756 0.970754 0.712397 F\n0.672822 0.062167 0.811650 F\n0.090367 0.686515 0.938747 F\n0.578967 0.196647 0.434700 F\n0.169861 0.157896 0.911968 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.2835288754588947,
"density_atomic": 0.07379208555125608,
"volume": 433.65084156312076,
"volume_molar": 8.160957526829911,
"formula_full": "V8 O2 F22",
"formula_reduced": "V4OF11",
"formula_anonymous": "AB4C11",
"energy": -224.84532713,
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"updated_at": "2021-11-28T01:35:08.879000Z",
"spacegroup": 1
},
{
"id": "mp-1099115",
"created_at": "2022-09-04T14:41:29.101567Z",
"structure_string": "Cs1 Ce1 Mg14\n1.0\n3.151681 -6.034344 0.000000\n3.151681 6.034344 0.000000\n0.000000 0.000000 10.862501\nCs Ce Mg\n1 1 14\ndirect\n0.329185 0.670815 0.500000 Cs\n0.836516 0.163484 0.500000 Ce\n0.827800 0.172200 0.000000 Mg\n0.330818 0.669182 0.000000 Mg\n0.333880 0.167449 0.500000 Mg\n0.336095 0.169367 0.000000 Mg\n0.832551 0.666120 0.500000 Mg\n0.830633 0.663905 0.000000 Mg\n0.166491 0.322177 0.230088 Mg\n0.166491 0.322177 0.769912 Mg\n0.677823 0.833509 0.230088 Mg\n0.677823 0.833509 0.769912 Mg\n0.667959 0.332041 0.252262 Mg\n0.667959 0.332041 0.747738 Mg\n0.158992 0.841008 0.235254 Mg\n0.158992 0.841008 0.764746 Mg\n",
"nsites": 16,
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"elements": [
"Cs",
"Ce",
"Mg"
],
"chemical_system": "Ce-Cs-Mg",
"density": 2.464812375882528,
"density_atomic": 0.03872468017272671,
"volume": 413.1731993300901,
"volume_molar": 15.551169778908376,
"formula_full": "Cs1 Ce1 Mg14",
"formula_reduced": "CsCeMg14",
"formula_anonymous": "ABC14",
"energy": -26.18906078,
"energy_per_atom": -1.63681629875,
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"updated_at": "2021-11-28T01:35:19.806000Z",
"spacegroup": 38
},
{
"id": "mp-1196883",
"created_at": "2022-09-04T14:41:28.434498Z",
"structure_string": "Rb4 Sc4 P8 O32\n1.0\n9.167104 0.000000 0.000000\n0.000000 5.401200 0.000000\n0.000000 0.927006 15.366151\nRb Sc P O\n4 4 8 32\ndirect\n0.018531 0.734895 0.612085 Rb\n0.518531 0.265105 0.887915 Rb\n0.981469 0.265105 0.387915 Rb\n0.481469 0.734895 0.112085 Rb\n0.542195 0.739302 0.652959 Sc\n0.042195 0.260698 0.847041 Sc\n0.457805 0.260698 0.347041 Sc\n0.957805 0.739302 0.152959 Sc\n0.336348 0.266119 0.565584 P\n0.836348 0.733881 0.934416 P\n0.663652 0.733881 0.434416 P\n0.163652 0.266119 0.065584 P\n0.263446 0.778443 0.815830 P\n0.763446 0.221557 0.684170 P\n0.736554 0.221557 0.184170 P\n0.236554 0.778443 0.315830 P\n0.435024 0.059390 0.605723 O\n0.935024 0.940610 0.894277 O\n0.564976 0.940610 0.394277 O\n0.064976 0.059390 0.105723 O\n0.342158 0.265545 0.465165 O\n0.842158 0.734455 0.034835 O\n0.657842 0.734455 0.534835 O\n0.157842 0.265545 0.965165 O\n0.385314 0.523545 0.593105 O\n0.885314 0.476455 0.906895 O\n0.614686 0.476455 0.406895 O\n0.114686 0.523545 0.093105 O\n0.676602 0.779576 0.906846 O\n0.176602 0.220424 0.593154 O\n0.323398 0.220424 0.093154 O\n0.823398 0.779576 0.406846 O\n0.400753 0.728167 0.760427 O\n0.900753 0.271833 0.739573 O\n0.599247 0.271833 0.239573 O\n0.099247 0.728167 0.260427 O\n0.147488 0.582316 0.797605 O\n0.647488 0.417684 0.702395 O\n0.852512 0.417684 0.202395 O\n0.352512 0.582316 0.297605 O\n0.203772 0.041580 0.794212 O\n0.703772 0.958420 0.705788 O\n0.796228 0.958420 0.205788 O\n0.296228 0.041580 0.294212 O\n0.326027 0.756496 0.909588 O\n0.826027 0.243504 0.590412 O\n0.673973 0.243504 0.090412 O\n0.173973 0.756496 0.409588 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Sc",
"P",
"O"
],
"chemical_system": "O-P-Rb-Sc",
"density": 2.7968461979560346,
"density_atomic": 0.06308901158665439,
"volume": 760.8297989273577,
"volume_molar": 9.545466965714677,
"formula_full": "Rb4 Sc4 P8 O32",
"formula_reduced": "RbSc(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -361.08744582,
"energy_per_atom": -7.522655121250001,
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"updated_at": "2021-11-28T01:35:17.219000Z",
"spacegroup": 14
},
{
"id": "mp-776477",
"created_at": "2022-09-04T14:41:28.727453Z",
"structure_string": "Li6 Mn3 V3 P6 O24 F6\n1.0\n5.238439 0.000000 0.000000\n1.746099 10.204286 0.000000\n1.128360 1.890451 10.292538\nLi Mn V P O F\n6 3 3 6 24 6\ndirect\n0.661435 0.749407 0.565315 Li\n0.338565 0.250593 0.434685 Li\n0.997995 0.578236 0.765819 Li\n0.331900 0.085928 0.898062 Li\n0.002005 0.421764 0.234181 Li\n0.668100 0.914072 0.101938 Li\n0.165012 0.833001 0.334758 Mn\n0.000000 0.500000 0.500000 Mn\n0.834988 0.166999 0.665242 Mn\n0.662613 0.832057 0.834577 V\n0.500000 0.500000 0.000000 V\n0.337387 0.167943 0.165423 V\n0.479308 0.460166 0.697441 P\n0.520692 0.539834 0.302559 P\n0.148774 0.795486 0.034713 P\n0.177736 0.870940 0.634333 P\n0.822264 0.129060 0.365667 P\n0.851226 0.204514 0.965287 P\n0.403353 0.806682 0.721619 O\n0.643462 0.510310 0.168097 O\n0.547797 0.309890 0.697911 O\n0.452203 0.690110 0.302089 O\n0.596647 0.193318 0.278381 O\n0.611084 0.131439 0.012958 O\n0.255281 0.527077 0.607590 O\n0.283429 0.464508 0.346070 O\n0.356538 0.489690 0.831903 O\n0.215791 0.645019 0.036234 O\n0.302465 0.839984 0.499607 O\n0.938269 0.797030 0.681472 O\n0.388916 0.868561 0.987042 O\n0.027272 0.827138 0.169398 O\n0.112055 0.021462 0.633456 O\n0.972728 0.172862 0.830602 O\n0.061731 0.202970 0.318528 O\n0.077132 0.142194 0.052575 O\n0.716571 0.535492 0.653930 O\n0.744719 0.472923 0.392410 O\n0.887945 0.978538 0.366544 O\n0.784209 0.354981 0.963766 O\n0.697535 0.160016 0.500393 O\n0.922868 0.857806 0.947425 O\n0.591763 0.026397 0.772576 F\n0.408237 0.973603 0.227424 F\n0.267644 0.365932 0.103762 F\n0.077230 0.302666 0.561801 F\n0.922770 0.697334 0.438199 F\n0.732356 0.634068 0.896238 F\n",
"nsites": 48,
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"elements": [
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"V",
"P",
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],
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"density": 3.148251316831835,
"density_atomic": 0.08724373400367605,
"volume": 550.182778719415,
"volume_molar": 6.902662785783853,
"formula_full": "Li6 Mn3 V3 P6 O24 F6",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -360.10418487,
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{
"id": "mp-1097472",
"created_at": "2022-09-04T14:41:29.615454Z",
"structure_string": "Sc1 Ag1 Hg2\n1.0\n-5.732533 6.093610 8.638878\n5.732533 -6.093610 8.638878\n5.732533 6.093610 -8.638878\nSc Ag Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Ag\n0.000000 0.257716 0.257716 Hg\n0.000000 0.742284 0.742284 Hg\n",
"nsites": 4,
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],
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"density": 0.762120308759482,
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"volume": 1207.0869395023142,
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"formula_full": "Sc1 Ag1 Hg2",
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"energy": -5.05289334,
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"updated_at": "2021-11-28T01:35:20.520000Z",
"spacegroup": 71
},
{
"id": "mp-1046272",
"created_at": "2022-09-04T14:41:28.729026Z",
"structure_string": "Sr4 Cu4 Bi2 O14\n1.0\n-2.564131 2.587324 13.769648\n2.564131 -2.587324 13.769648\n2.564131 2.587324 -13.769648\nSr Cu Bi O\n4 4 2 14\ndirect\n0.641382 0.617723 0.976715 Sr\n0.358618 0.335333 0.976341 Sr\n0.141008 0.117723 0.976341 Sr\n0.858992 0.835333 0.976715 Sr\n0.561583 0.038788 0.478550 Cu\n0.438417 0.916966 0.477205 Cu\n0.060239 0.538788 0.477205 Cu\n0.939761 0.416966 0.478550 Cu\n0.238319 0.750917 0.489236 Bi\n0.761681 0.250917 0.512598 Bi\n0.818522 0.678498 0.997019 O\n0.181478 0.178498 0.859976 O\n0.326014 0.302717 0.478638 O\n0.673986 0.152624 0.976703 O\n0.324079 0.802717 0.976703 O\n0.675921 0.652624 0.478638 O\n0.825387 0.802674 0.476869 O\n0.174613 0.651482 0.977287 O\n0.825805 0.302674 0.977287 O\n0.174195 0.151482 0.476869 O\n0.177034 0.644873 0.480470 O\n0.822966 0.303436 0.467838 O\n0.664402 0.144873 0.467838 O\n0.335598 0.803436 0.480470 O\n",
"nsites": 24,
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"elements": [
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"Bi",
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],
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"density": 5.665106484263631,
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"volume": 365.40447015680854,
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"formula_full": "Sr4 Cu4 Bi2 O14",
"formula_reduced": "Sr2Cu2BiO7",
"formula_anonymous": "AB2C2D7",
"energy": -140.94659529,
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"spacegroup": 46
},
{
"id": "mp-1228385",
"created_at": "2022-09-04T14:41:29.108383Z",
"structure_string": "Ba2 Mn6 Fe6 O22\n1.0\n2.928633 -5.193016 0.000000\n2.928633 5.193016 0.000000\n0.000000 0.000000 13.488344\nBa Mn Fe O\n2 6 6 22\ndirect\n0.666159 0.333841 0.250798 Ba\n0.333841 0.666159 0.750798 Ba\n0.001161 0.501239 0.499395 Mn\n0.499115 0.500885 0.498948 Mn\n0.498761 0.998839 0.499395 Mn\n0.998839 0.498761 0.999395 Mn\n0.500885 0.499115 0.998948 Mn\n0.501239 0.001161 0.999395 Mn\n0.002290 0.997710 0.355549 Fe\n0.997031 0.002969 0.642954 Fe\n0.997710 0.002290 0.855549 Fe\n0.002969 0.997031 0.142954 Fe\n0.670594 0.329406 0.740352 Fe\n0.329406 0.670594 0.240352 Fe\n0.301081 0.152996 0.748507 O\n0.853627 0.146373 0.749380 O\n0.847004 0.698919 0.748507 O\n0.698919 0.847004 0.248507 O\n0.146373 0.853627 0.249380 O\n0.152996 0.301081 0.248507 O\n0.352263 0.171636 0.423926 O\n0.823739 0.176261 0.422007 O\n0.828364 0.647737 0.423926 O\n0.646555 0.828608 0.574954 O\n0.176588 0.823412 0.577407 O\n0.171393 0.353445 0.574954 O\n0.647737 0.828364 0.923926 O\n0.176261 0.823739 0.922007 O\n0.171636 0.352263 0.923926 O\n0.353445 0.171393 0.074954 O\n0.823412 0.176588 0.077407 O\n0.828607 0.646555 0.074954 O\n0.683159 0.316841 0.918163 O\n0.318876 0.681124 0.082380 O\n0.316841 0.683159 0.418163 O\n0.681124 0.318876 0.582380 O\n",
"nsites": 36,
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"elements": [
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"O"
],
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"density": 5.226562485640051,
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"volume": 410.2732876251676,
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"formula_full": "Ba2 Mn6 Fe6 O22",
"formula_reduced": "BaMn3Fe3O11",
"formula_anonymous": "AB3C3D11",
"energy": -289.36119827,
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"spacegroup": 36
},
{
"id": "mp-10108",
"created_at": "2022-09-04T14:41:29.137391Z",
"structure_string": "Np1 P1\n1.0\n0.000000 2.807000 2.807000\n2.807000 0.000000 2.807000\n2.807000 2.807000 0.000000\nNp P\n1 1\ndirect\n0.000000 0.000000 0.000000 Np\n0.500000 0.500000 0.500000 P\n",
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"density": 10.059679331847073,
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"formula_full": "Np1 P1",
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"energy_uncorrected": -20.10446706,
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{
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"elements": [
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"formula_full": "Ba1 Eu1 Y1 W1 O6",
"formula_reduced": "BaEuYWO6",
"formula_anonymous": "ABCDE6",
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{
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{
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"structure_string": "Na4 Mn4 O8\n1.0\n2.920188 0.001013 -0.003324\n-1.462123 2.857762 0.002926\n-0.025403 0.036623 21.848251\nNa Mn O\n4 4 8\ndirect\n0.682640 0.383120 0.124987 Na\n0.709404 0.409426 0.625048 Na\n0.315811 0.617787 0.374919 Na\n0.291338 0.588875 0.874947 Na\n0.001893 0.998857 0.750032 Mn\n0.021110 0.024523 0.500155 Mn\n0.999413 0.000972 0.250095 Mn\n0.978702 0.976564 0.999831 Mn\n0.372980 0.749917 0.199198 O\n0.376768 0.750025 0.699159 O\n0.625424 0.251905 0.300908 O\n0.626109 0.247486 0.800942 O\n0.644785 0.272351 0.449148 O\n0.604532 0.228171 0.948928 O\n0.354392 0.728080 0.050740 O\n0.394700 0.771942 0.550964 O\n",
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"chemical_system": "Mn-Na-O",
"density": 4.0038907466025035,
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"volume": 182.3600582767163,
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"formula_full": "Na4 Mn4 O8",
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"updated_at": "2021-11-28T01:35:20.638000Z",
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}