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{
"id": "mp-1213856",
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"structure_string": "Co4 Se4 O20\n1.0\n8.477453 0.000000 0.000000\n0.000000 6.778144 0.000000\n0.000000 5.821166 6.940692\nCo Se O\n4 4 20\ndirect\n0.846898 0.816140 0.027243 Co\n0.153102 0.183860 0.972757 Co\n0.346898 0.183860 0.472757 Co\n0.653102 0.816140 0.527243 Co\n0.371522 0.774886 0.318447 Se\n0.628478 0.225114 0.681553 Se\n0.871522 0.225114 0.181553 Se\n0.128478 0.774886 0.818447 Se\n0.817043 0.539609 0.001256 O\n0.182957 0.460391 0.998744 O\n0.317043 0.460391 0.498744 O\n0.682957 0.539609 0.501256 O\n0.425372 0.846482 0.468647 O\n0.574628 0.153518 0.531353 O\n0.925372 0.153518 0.031353 O\n0.074628 0.846482 0.968647 O\n0.186025 0.923081 0.242237 O\n0.813975 0.076919 0.757763 O\n0.686025 0.076919 0.257763 O\n0.313975 0.923081 0.742237 O\n0.903649 0.608266 0.262389 O\n0.096351 0.391734 0.737611 O\n0.403649 0.391734 0.237611 O\n0.596351 0.608266 0.762389 O\n0.662470 0.827230 0.085846 O\n0.337530 0.172770 0.914154 O\n0.162470 0.172770 0.414154 O\n0.837530 0.827230 0.585846 O\n",
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],
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"volume": 398.8218597662437,
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"formula_full": "Co4 Se4 O20",
"formula_reduced": "CoSeO5",
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"spacegroup": 14
},
{
"id": "mp-504678",
"created_at": "2022-09-04T14:40:06.797209Z",
"structure_string": "Co4 Se4 O16\n1.0\n4.988193 0.000154 0.000027\n0.000187 6.872519 0.001096\n-0.000199 0.000370 9.118379\nCo Se O\n4 4 16\ndirect\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.970255 0.749986 0.320570 Se\n0.470276 0.249978 0.179424 Se\n0.529724 0.750022 0.820576 Se\n0.029744 0.250014 0.679430 Se\n0.790163 0.250001 0.118624 O\n0.709858 0.250056 0.618621 O\n0.290142 0.749944 0.381379 O\n0.209837 0.749999 0.881375 O\n0.561401 0.750041 0.633762 O\n0.438599 0.249959 0.366238 O\n0.938587 0.750022 0.133755 O\n0.061413 0.249978 0.866245 O\n0.822785 0.955219 0.375868 O\n0.177291 0.455248 0.624152 O\n0.177214 0.044781 0.624131 O\n0.677205 0.955250 0.875860 O\n0.822709 0.544752 0.375848 O\n0.677255 0.544775 0.875874 O\n0.322745 0.455226 0.124126 O\n0.322795 0.044750 0.124140 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-O-Se",
"density": 4.2899158467081495,
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"volume": 312.59126217283057,
"volume_molar": 7.843619088128539,
"formula_full": "Co4 Se4 O16",
"formula_reduced": "CoSeO4",
"formula_anonymous": "ABC4",
"energy": -151.25303789,
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"energy_uncorrected": -133.70903789,
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"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.769000Z",
"spacegroup": 62
},
{
"id": "mp-22616",
"created_at": "2022-09-04T14:45:55.677693Z",
"structure_string": "Co4 Se4 O12\n1.0\n5.091809 0.000000 0.000000\n0.000000 6.015058 0.000000\n0.000000 0.000000 7.660772\nCo Se O\n4 4 12\ndirect\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.017258 0.977523 0.750000 Se\n0.482742 0.477523 0.750000 Se\n0.517258 0.522477 0.250000 Se\n0.982742 0.022477 0.250000 Se\n0.135772 0.814722 0.575931 O\n0.635772 0.685278 0.075931 O\n0.864228 0.185278 0.075931 O\n0.823451 0.430858 0.750000 O\n0.135772 0.814722 0.924069 O\n0.676549 0.930858 0.750000 O\n0.864228 0.185278 0.424069 O\n0.364228 0.314722 0.575931 O\n0.364228 0.314722 0.924069 O\n0.176549 0.569142 0.250000 O\n0.635772 0.685278 0.424069 O\n0.323451 0.069142 0.250000 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Co-O-Se",
"density": 5.262400707726104,
"density_atomic": 0.08524041096254598,
"volume": 234.63049713342954,
"volume_molar": 7.064889401631446,
"formula_full": "Co4 Se4 O12",
"formula_reduced": "CoSeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 62
},
{
"id": "mp-21908",
"created_at": "2022-09-04T14:45:03.231266Z",
"structure_string": "Co4 Sb8 O24\n1.0\n4.725997 0.001651 0.000117\n0.002846 -4.725974 9.420992\n0.005429 -9.452055 0.000079\nCo Sb O\n4 8 24\ndirect\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.999977 0.667675 0.666154 Sb\n0.999992 0.667684 0.166157 Sb\n0.000023 0.332325 0.333846 Sb\n0.000008 0.332316 0.833843 Sb\n0.500009 0.167923 0.166018 Sb\n0.499986 0.167924 0.666043 Sb\n0.499991 0.832077 0.833982 Sb\n0.500014 0.832076 0.333957 Sb\n0.309661 0.000006 0.345171 O\n0.309668 0.999999 0.845162 O\n0.690339 0.999994 0.654829 O\n0.690332 0.000001 0.154838 O\n0.190405 0.500007 0.845201 O\n0.190399 0.499997 0.345191 O\n0.809595 0.499993 0.154799 O\n0.809601 0.500003 0.654809 O\n0.302542 0.328371 0.184540 O\n0.302504 0.328346 0.684574 O\n0.197483 0.827922 0.684782 O\n0.197511 0.827913 0.184802 O\n0.302498 0.671648 0.012914 O\n0.302540 0.671630 0.512917 O\n0.197501 0.172084 0.012710 O\n0.197521 0.172093 0.512700 O\n0.802499 0.827916 0.987290 O\n0.802479 0.827907 0.487300 O\n0.697502 0.328352 0.987086 O\n0.697460 0.328370 0.487083 O\n0.697458 0.671629 0.815460 O\n0.697496 0.671654 0.315426 O\n0.802517 0.172078 0.315218 O\n0.802489 0.172087 0.815198 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Co-O-Sb",
"density": 6.288801628503175,
"density_atomic": 0.08554367778560802,
"volume": 420.83764612300416,
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"formula_full": "Co4 Sb8 O24",
"formula_reduced": "Co(SbO3)2",
"formula_anonymous": "AB2C6",
"energy": -245.52591758,
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"updated_at": "2021-11-28T01:36:54.403000Z",
"spacegroup": 136
},
{
"id": "mp-1193389",
"created_at": "2022-09-04T14:47:18.530439Z",
"structure_string": "Co4 Sb8 O16\n1.0\n-0.000181 -0.000188 6.099451\n8.587804 0.001874 -0.000255\n0.001876 8.587627 -0.000263\nCo Sb O\n4 8 16\ndirect\n0.249996 0.499998 0.000000 Co\n0.749990 0.499999 0.999999 Co\n0.750101 0.000005 0.499994 Co\n0.249966 0.000000 0.500002 Co\n0.499999 0.333833 0.324247 Sb\n0.999994 0.324124 0.666126 Sb\n0.499997 0.166126 0.824108 Sb\n0.000000 0.824237 0.833826 Sb\n0.500003 0.666170 0.675753 Sb\n0.999996 0.675883 0.333877 Sb\n0.499999 0.833869 0.175888 Sb\n0.000004 0.175758 0.166174 Sb\n0.499994 0.861270 0.403465 O\n0.000002 0.403625 0.138529 O\n0.500004 0.638531 0.903627 O\n0.999996 0.903461 0.361252 O\n0.499971 0.138742 0.596548 O\n0.000005 0.596381 0.861466 O\n0.500004 0.361463 0.096379 O\n0.999974 0.096526 0.638736 O\n0.750003 0.322558 0.822556 O\n0.250003 0.822402 0.677594 O\n0.749999 0.177601 0.322411 O\n0.249996 0.322558 0.822560 O\n0.750002 0.822391 0.677596 O\n0.249996 0.177599 0.322404 O\n0.250005 0.677444 0.177441 O\n0.750001 0.677445 0.177445 O\n",
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"elements": [
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"density": 5.411014964881273,
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"volume": 449.8275203698162,
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"formula_full": "Co4 Sb8 O16",
"formula_reduced": "Co(SbO2)2",
"formula_anonymous": "AB2C4",
"energy": -186.28230702,
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"spacegroup": 135
},
{
"id": "mp-550763",
"created_at": "2022-09-04T14:42:28.788783Z",
"structure_string": "Co4 Sb8 Br8 O12\n1.0\n1.046670 8.490971 0.357977\n-5.238417 0.010614 7.503078\n5.270805 0.050514 8.836509\nCo Sb Br O\n4 8 8 12\ndirect\n0.508826 0.617154 0.095016 Co\n0.491175 0.882849 0.404982 Co\n0.508822 0.117151 0.595023 Co\n0.491179 0.382852 0.904974 Co\n0.684189 0.029657 0.935021 Sb\n0.684175 0.529653 0.435014 Sb\n0.315830 0.970349 0.064985 Sb\n0.315814 0.470345 0.564978 Sb\n0.693595 0.791170 0.731700 Sb\n0.693589 0.291133 0.231723 Sb\n0.306410 0.208868 0.268274 Sb\n0.306405 0.708831 0.768295 Sb\n0.773926 0.930156 0.287520 Br\n0.773897 0.430216 0.787485 Br\n0.226103 0.069781 0.712517 Br\n0.226077 0.569833 0.212488 Br\n0.858042 0.232020 0.468198 Br\n0.858034 0.732015 0.968203 Br\n0.141952 0.767978 0.531797 Br\n0.141947 0.267977 0.031804 Br\n0.483612 0.651171 0.435231 O\n0.483627 0.151173 0.935240 O\n0.516377 0.348829 0.564764 O\n0.516392 0.848831 0.064774 O\n0.368445 0.008623 0.238247 O\n0.368390 0.508560 0.738273 O\n0.631610 0.991440 0.761726 O\n0.631557 0.491378 0.261751 O\n0.513889 0.147632 0.384088 O\n0.513890 0.647687 0.884073 O\n0.486109 0.852315 0.615923 O\n0.486111 0.352369 0.115909 O\n",
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"formula_full": "Co4 Sb8 Br8 O12",
"formula_reduced": "CoSb2Br2O3",
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{
"id": "mp-755",
"created_at": "2022-09-04T14:39:35.120721Z",
"structure_string": "Co4 Sb8\n1.0\n6.412727 0.000000 0.000000\n0.000000 6.536385 0.000000\n0.000000 3.006997 5.851548\nCo Sb\n4 8\ndirect\n0.000745 0.270549 0.717342 Co\n0.500745 0.729451 0.782658 Co\n0.999255 0.729451 0.282658 Co\n0.499255 0.270549 0.217342 Co\n0.644381 0.348576 0.833618 Sb\n0.144381 0.651424 0.666382 Sb\n0.355619 0.651424 0.166382 Sb\n0.855619 0.348576 0.333618 Sb\n0.359701 0.147008 0.629806 Sb\n0.859701 0.852992 0.870194 Sb\n0.640299 0.852992 0.370194 Sb\n0.140299 0.147008 0.129806 Sb\n",
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"volume": 245.27379359496706,
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"formula_full": "Co4 Sb8",
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"updated_at": "2021-11-28T01:34:35.526000Z",
"spacegroup": 14
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{
"id": "mp-1102443",
"created_at": "2022-09-04T14:39:15.214461Z",
"structure_string": "Co4 Sb4 S4\n1.0\n5.843659 0.000000 0.000000\n0.000000 5.843659 0.000000\n0.000000 0.000000 5.843659\nCo Sb S\n4 4 4\ndirect\n0.480478 0.980478 0.519522 Co\n0.980478 0.519522 0.480478 Co\n0.519522 0.480478 0.980478 Co\n0.019522 0.019522 0.019522 Co\n0.127816 0.627816 0.872184 Sb\n0.627816 0.872184 0.127816 Sb\n0.872184 0.127816 0.627816 Sb\n0.372184 0.372184 0.372184 Sb\n0.877490 0.377490 0.122510 S\n0.377490 0.122510 0.877490 S\n0.122510 0.877490 0.377490 S\n0.622510 0.622510 0.622510 S\n",
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"formula_full": "Co4 Sb4 S4",
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{
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"structure_string": "Co4 Sb4 P8 O32\n1.0\n-0.000096 6.126152 -0.000027\n0.173630 -0.000055 10.084416\n10.125351 0.000033 0.181736\nCo Sb P O\n4 4 8 32\ndirect\n0.750016 0.705952 0.214945 Co\n0.250000 0.277767 0.767856 Co\n0.749998 0.222722 0.232094 Co\n0.249985 0.794056 0.785672 Co\n0.250012 0.473455 0.291432 Sb\n0.249987 0.976587 0.270409 Sb\n0.749980 0.026709 0.708869 Sb\n0.750012 0.523251 0.729259 Sb\n0.249996 0.197100 0.089709 P\n0.250010 0.701140 0.097258 P\n0.750012 0.303250 0.910480 P\n0.749999 0.798338 0.902672 P\n0.750012 0.438274 0.411999 P\n0.749991 0.942570 0.397007 P\n0.249975 0.061815 0.588220 P\n0.250006 0.557505 0.602604 P\n0.750019 0.325783 0.056955 O\n0.749982 0.815397 0.049437 O\n0.249983 0.174940 0.943159 O\n0.250026 0.683594 0.950516 O\n0.250018 0.343029 0.121561 O\n0.249982 0.856266 0.119992 O\n0.750001 0.157219 0.878892 O\n0.750038 0.643355 0.879603 O\n0.749994 0.092070 0.384188 O\n0.749999 0.585780 0.379626 O\n0.249995 0.407911 0.615102 O\n0.250008 0.914461 0.621201 O\n0.249969 0.085267 0.431536 O\n0.250004 0.613753 0.461407 O\n0.750020 0.414171 0.568569 O\n0.750013 0.886747 0.538383 O\n0.056520 0.116503 0.167830 O\n0.052588 0.631829 0.169593 O\n0.443466 0.116490 0.167823 O\n0.447426 0.631846 0.169611 O\n0.556513 0.383668 0.832184 O\n0.552633 0.867819 0.830456 O\n0.943512 0.383665 0.832183 O\n0.947361 0.867847 0.830472 O\n0.946470 0.360307 0.354168 O\n0.956623 0.880999 0.321321 O\n0.553558 0.360292 0.354177 O\n0.543336 0.881002 0.321339 O\n0.053430 0.139955 0.645842 O\n0.043226 0.618784 0.678273 O\n0.446497 0.139986 0.645838 O\n0.456796 0.618776 0.678275 O\n",
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