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{
"id": "mp-542145",
"created_at": "2022-09-04T14:40:57.062083Z",
"structure_string": "K8 Mn4 H32 S8 O48\n1.0\n9.697092 0.000000 0.000000\n0.000000 10.101724 0.000000\n0.000000 1.162323 12.035489\nK Mn H S O\n8 4 32 8 48\ndirect\n0.268102 0.760003 0.170161 K\n0.768102 0.239997 0.329839 K\n0.731898 0.239997 0.829839 K\n0.231898 0.760003 0.670161 K\n0.741424 0.741069 0.168983 K\n0.241424 0.258931 0.331017 K\n0.258576 0.258931 0.831017 K\n0.758576 0.741069 0.668983 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.257911 0.608692 0.921619 H\n0.757911 0.391308 0.578381 H\n0.742089 0.391308 0.078381 H\n0.242089 0.608692 0.421619 H\n0.358907 0.731586 0.921553 H\n0.858907 0.268414 0.578447 H\n0.641093 0.268414 0.078447 H\n0.141093 0.731586 0.421553 H\n0.248785 0.382978 0.079012 H\n0.748785 0.617022 0.420988 H\n0.751215 0.617022 0.920988 H\n0.251215 0.382978 0.579012 H\n0.359007 0.266053 0.088478 H\n0.859007 0.733947 0.411522 H\n0.640993 0.733947 0.911522 H\n0.140993 0.266053 0.588478 H\n0.285799 0.969171 0.942390 H\n0.785799 0.030829 0.557610 H\n0.714201 0.030829 0.057610 H\n0.214201 0.969171 0.442390 H\n0.285353 0.047739 0.053458 H\n0.785353 0.952261 0.446542 H\n0.714647 0.952261 0.946542 H\n0.214647 0.047739 0.553458 H\n0.016425 0.271512 0.073210 H\n0.516425 0.728488 0.426790 H\n0.983575 0.728488 0.926790 H\n0.483575 0.271512 0.573210 H\n0.984470 0.279776 0.945183 H\n0.484470 0.720224 0.554817 H\n0.015530 0.720224 0.054817 H\n0.515530 0.279776 0.445183 H\n0.505014 0.047331 0.203541 S\n0.005014 0.952669 0.296459 S\n0.494986 0.952669 0.796459 S\n0.994986 0.047331 0.703541 S\n0.992644 0.477336 0.207432 S\n0.492644 0.522664 0.292568 S\n0.007356 0.522664 0.792568 S\n0.507356 0.477336 0.707432 S\n0.373214 0.883730 0.854345 O\n0.873214 0.116270 0.645655 O\n0.626786 0.116270 0.145655 O\n0.126786 0.883730 0.354345 O\n0.374152 0.112836 0.158530 O\n0.874152 0.887164 0.341470 O\n0.625848 0.887164 0.841470 O\n0.125848 0.112836 0.658530 O\n0.088432 0.393251 0.146115 O\n0.588432 0.606749 0.353885 O\n0.911568 0.606749 0.853885 O\n0.411568 0.393251 0.646115 O\n0.847138 0.451900 0.176480 O\n0.347138 0.548100 0.323520 O\n0.152862 0.548100 0.823520 O\n0.652862 0.451900 0.676480 O\n0.015221 0.932812 0.176308 O\n0.515221 0.067188 0.323692 O\n0.984779 0.067188 0.823692 O\n0.484779 0.932812 0.676308 O\n0.505048 0.905517 0.184901 O\n0.005048 0.094483 0.315099 O\n0.494952 0.094483 0.815099 O\n0.994952 0.905517 0.684901 O\n0.510897 0.563497 0.170731 O\n0.010897 0.436503 0.329269 O\n0.489103 0.436503 0.829269 O\n0.989103 0.563497 0.670731 O\n0.024958 0.620803 0.182228 O\n0.524958 0.379197 0.317772 O\n0.975042 0.379197 0.817772 O\n0.475042 0.620803 0.682228 O\n0.333962 0.645540 0.964974 O\n0.833962 0.354460 0.535026 O\n0.666038 0.354460 0.035026 O\n0.166038 0.645540 0.464974 O\n0.334425 0.351761 0.044644 O\n0.834425 0.648239 0.455356 O\n0.665575 0.648239 0.955356 O\n0.165575 0.351761 0.544644 O\n0.226859 0.018267 0.992705 O\n0.726859 0.981733 0.507295 O\n0.773141 0.981733 0.007295 O\n0.273141 0.018267 0.492705 O\n0.985248 0.217018 0.013603 O\n0.485248 0.782982 0.486397 O\n0.014752 0.782982 0.986397 O\n0.514752 0.217018 0.513603 O\n",
"nsites": 100,
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"elements": [
"K",
"Mn",
"H",
"S",
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],
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"density": 2.238462460909021,
"density_atomic": 0.08482019083883882,
"volume": 1178.9645721265038,
"volume_molar": 7.099890604398978,
"formula_full": "K8 Mn4 H32 S8 O48",
"formula_reduced": "K2MnH8(SO6)2",
"formula_anonymous": "AB2C2D8E12",
"energy": -599.64284811,
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"energy_above_hull": null,
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"energy_uncorrected": -559.99484811,
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"updated_at": "2021-11-28T01:35:01.104000Z",
"spacegroup": 14
},
{
"id": "mp-1245665",
"created_at": "2022-09-04T14:40:57.064695Z",
"structure_string": "K1 Pd1 N1\n1.0\n5.076136 0.000000 0.000000\n-2.538068 4.396412 0.000000\n0.000000 0.000000 3.737893\nK Pd N\n1 1 1\ndirect\n0.000010 0.000021 0.500000 K\n0.666696 0.333393 0.000000 Pd\n0.666692 0.333386 0.500000 N\n",
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"elements": [
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],
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"density_atomic": 0.035963566632056125,
"volume": 83.41775527141264,
"volume_molar": 16.74511547092263,
"formula_full": "K1 Pd1 N1",
"formula_reduced": "KPdN",
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"energy": -14.23879333,
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"updated_at": "2021-11-28T01:35:00.821000Z",
"spacegroup": 187
},
{
"id": "mp-755144",
"created_at": "2022-09-04T14:40:57.065968Z",
"structure_string": "Na2 Li2 O2\n1.0\n1.676354 -2.903530 0.000000\n1.676354 2.903530 0.000000\n0.000000 0.000000 6.734763\nNa Li O\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.750000 O\n0.333333 0.666667 0.250000 O\n",
"nsites": 6,
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"Li",
"O"
],
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"density": 2.326659196666336,
"density_atomic": 0.09151807672838122,
"volume": 65.56081830486396,
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"formula_full": "Na2 Li2 O2",
"formula_reduced": "NaLiO",
"formula_anonymous": "ABC",
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"energy_per_atom": -4.407233069999999,
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"total_magnetization": 7.47e-05,
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"updated_at": "2021-11-28T01:35:00.237000Z",
"spacegroup": 194
},
{
"id": "mp-1519126",
"created_at": "2022-09-04T14:40:57.069997Z",
"structure_string": "Na1 Nd1 Nb2 O6\n1.0\n0.000000 -4.045853 -4.045853\n4.045853 0.000000 -4.045853\n4.045853 -4.045853 0.000000\nNa Nd Nb O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Nd\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
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"elements": [
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"Nb",
"O"
],
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"density": 5.62956362577602,
"density_atomic": 0.07549874047756419,
"volume": 132.45254075426172,
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"formula_full": "Na1 Nd1 Nb2 O6",
"formula_reduced": "NaNdNb2O6",
"formula_anonymous": "ABC2D6",
"energy": -85.41583917,
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"updated_at": "2021-11-28T01:34:59.965000Z",
"spacegroup": 225
},
{
"id": "mp-1100742",
"created_at": "2022-09-04T14:40:57.076219Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.470417 6.398201 0.000000\n-1.470417 6.398201 0.000000\n0.000000 0.418661 15.463862\nLi Mn Co O\n9 2 5 16\ndirect\n0.814734 0.814734 0.569396 Li\n0.185266 0.185266 0.430604 Li\n0.561293 0.561293 0.308788 Li\n0.438707 0.438707 0.691212 Li\n0.060890 0.060890 0.821509 Li\n0.684632 0.684632 0.939373 Li\n0.939110 0.939110 0.178491 Li\n0.315368 0.315368 0.060627 Li\n0.000000 0.000000 0.000000 Li\n0.127415 0.127415 0.624883 Mn\n0.872585 0.872585 0.375117 Mn\n0.500000 0.500000 0.500000 Co\n0.243498 0.243498 0.243314 Co\n0.616005 0.616005 0.117078 Co\n0.383995 0.383995 0.882922 Co\n0.756502 0.756502 0.756686 Co\n0.656685 0.656685 0.542705 O\n0.019130 0.019130 0.407463 O\n0.398248 0.398248 0.293503 O\n0.271817 0.271817 0.658801 O\n0.898915 0.898915 0.781715 O\n0.521760 0.521760 0.902301 O\n0.780677 0.780677 0.162043 O\n0.156426 0.156426 0.040372 O\n0.980870 0.980870 0.592537 O\n0.343315 0.343315 0.457295 O\n0.728183 0.728183 0.341199 O\n0.601752 0.601752 0.706497 O\n0.219323 0.219323 0.837957 O\n0.843574 0.843574 0.959628 O\n0.101085 0.101085 0.218284 O\n0.478240 0.478240 0.097699 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -203.22151403,
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"spacegroup": 12
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{
"id": "mp-812",
"created_at": "2022-09-04T14:40:57.078578Z",
"structure_string": "Ho16 O24\n1.0\n-5.305292 5.305292 5.305292\n5.305292 -5.305292 5.305292\n5.305292 5.305292 -5.305292\nHo O\n16 24\ndirect\n0.782673 0.032673 0.750000 Ho\n0.250000 0.717327 0.467327 Ho\n0.467327 0.250000 0.717327 Ho\n0.750000 0.782673 0.032673 Ho\n0.032673 0.750000 0.782673 Ho\n0.717327 0.467327 0.250000 Ho\n0.282673 0.532673 0.750000 Ho\n0.250000 0.217327 0.967327 Ho\n0.967327 0.250000 0.217327 Ho\n0.750000 0.282673 0.532673 Ho\n0.532673 0.750000 0.282673 Ho\n0.217327 0.967327 0.250000 Ho\n0.500000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.000000 0.500000 0.000000 Ho\n0.500000 0.500000 0.500000 Ho\n0.260515 0.771989 0.729280 O\n0.957291 0.728011 0.988526 O\n0.239485 0.968765 0.511474 O\n0.531235 0.770720 0.542709 O\n0.770720 0.542709 0.531235 O\n0.729280 0.260515 0.771989 O\n0.728011 0.988526 0.957291 O\n0.511474 0.239485 0.968765 O\n0.771989 0.729280 0.260515 O\n0.988526 0.957291 0.728011 O\n0.968765 0.511474 0.239485 O\n0.542709 0.531235 0.770720 O\n0.271989 0.011474 0.042709 O\n0.031235 0.488526 0.760515 O\n0.228011 0.270720 0.739485 O\n0.229280 0.457291 0.468765 O\n0.468765 0.229280 0.457291 O\n0.270720 0.739485 0.228011 O\n0.760515 0.031235 0.488526 O\n0.011474 0.042709 0.271989 O\n0.739485 0.228011 0.270720 O\n0.488526 0.760515 0.031235 O\n0.042709 0.271989 0.011474 O\n0.457291 0.468765 0.229280 O\n",
"nsites": 40,
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"elements": [
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"formula_full": "Ho16 O24",
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"energy": -353.41631335,
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"updated_at": "2021-11-28T01:35:00.637000Z",
"spacegroup": 206
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{
"id": "mp-1228223",
"created_at": "2022-09-04T14:40:57.086596Z",
"structure_string": "Ba5 La3 Ga4 O16\n1.0\n6.011331 0.000000 0.000000\n0.060596 7.486516 0.000000\n0.060004 0.055429 10.167639\nBa La Ga O\n5 3 4 16\ndirect\n0.256477 0.834775 0.673332 Ba\n0.759587 0.167181 0.829070 Ba\n0.741687 0.663278 0.166873 Ba\n0.240174 0.334105 0.328021 Ba\n0.266918 0.994472 0.053909 Ba\n0.763675 0.005665 0.451579 La\n0.733583 0.504393 0.546208 La\n0.236332 0.493453 0.949131 La\n0.237354 0.774805 0.339998 Ga\n0.740137 0.229313 0.167372 Ga\n0.757107 0.711146 0.828760 Ga\n0.258390 0.283874 0.660372 Ga\n0.242232 0.648086 0.180574 O\n0.742073 0.351307 0.329318 O\n0.751852 0.848834 0.671995 O\n0.252015 0.161779 0.820577 O\n0.124531 0.004711 0.316029 O\n0.655296 0.999587 0.213705 O\n0.871539 0.488828 0.779681 O\n0.374289 0.506025 0.702274 O\n0.008368 0.681764 0.446117 O\n0.512236 0.323174 0.060627 O\n0.989464 0.786339 0.935061 O\n0.492868 0.193138 0.554764 O\n0.505650 0.738734 0.428427 O\n0.995359 0.290024 0.074036 O\n0.496337 0.741233 0.922799 O\n0.994473 0.239977 0.569393 O\n",
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"spacegroup": 1
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{
"id": "mp-510546",
"created_at": "2022-09-04T14:40:57.089035Z",
"structure_string": "Sr4 Co2 Mo2 O12\n1.0\n-3.234449 4.627381 0.002578\n-1.693980 -4.622804 8.486067\n1.680782 4.620010 2.824915\nSr Co Mo O\n4 2 2 12\ndirect\n0.250236 0.375584 0.875020 Sr\n0.250030 0.875623 0.375062 Sr\n0.749970 0.124378 0.624938 Sr\n0.749764 0.624417 0.124980 Sr\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.499978 0.249990 0.250008 Mo\n0.500022 0.750010 0.749992 Mo\n0.258256 0.129414 0.611936 O\n0.258086 0.629429 0.112182 O\n0.257331 0.128646 0.129685 O\n0.256992 0.628470 0.629474 O\n0.743008 0.371530 0.370527 O\n0.742668 0.871354 0.870315 O\n0.741915 0.370571 0.887819 O\n0.741745 0.870585 0.388064 O\n0.258488 0.371713 0.369910 O\n0.257857 0.871846 0.870421 O\n0.742143 0.128155 0.129578 O\n0.741512 0.628287 0.630091 O\n",
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"formula_full": "Sr4 Co2 Mo2 O12",
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{
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{
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}