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{
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"results": [
{
"id": "mp-23091",
"created_at": "2022-09-04T14:47:04.763257Z",
"structure_string": "Ba2 Bi1 Sb1 O6\n1.0\n5.272572 -3.073535 0.000000\n5.272572 3.073535 0.000000\n3.480920 0.000000 5.012967\nBa Bi Sb O\n2 1 1 6\ndirect\n0.251296 0.251296 0.251296 Ba\n0.748704 0.748704 0.748704 Ba\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Sb\n0.728704 0.221148 0.314983 O\n0.221148 0.314983 0.728704 O\n0.314983 0.728704 0.221148 O\n0.271296 0.778852 0.685017 O\n0.685017 0.271296 0.778852 O\n0.778852 0.685017 0.271296 O\n",
"nsites": 10,
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"O"
],
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"volume": 162.4746175606501,
"volume_molar": 9.784450168774027,
"formula_full": "Ba2 Bi1 Sb1 O6",
"formula_reduced": "Ba2BiSbO6",
"formula_anonymous": "ABC2D6",
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},
{
"id": "mp-1200253",
"created_at": "2022-09-04T14:47:04.764552Z",
"structure_string": "Cs2 Mo2 N6 O22\n1.0\n4.332299 6.819998 0.000000\n-4.332299 6.819998 0.000000\n0.000000 4.110995 9.375561\nCs Mo N O\n2 2 6 22\ndirect\n0.997388 0.002612 0.000000 Cs\n0.612073 0.387927 0.500000 Cs\n0.706817 0.695065 0.780316 Mo\n0.304935 0.293183 0.219684 Mo\n0.069374 0.686353 0.718515 N\n0.313647 0.930626 0.281485 N\n0.788593 0.863411 0.457285 N\n0.136589 0.211407 0.542715 N\n0.784279 0.522560 0.077162 N\n0.477440 0.215721 0.922838 N\n0.496387 0.828624 0.870158 O\n0.171376 0.503613 0.129842 O\n0.656555 0.545524 0.726989 O\n0.454476 0.343445 0.273011 O\n0.926536 0.789187 0.798914 O\n0.210813 0.073464 0.201086 O\n0.028136 0.581858 0.672688 O\n0.418142 0.971864 0.327312 O\n0.227096 0.691209 0.689881 O\n0.308791 0.772904 0.310119 O\n0.726251 0.897445 0.593324 O\n0.102555 0.273749 0.406676 O\n0.812767 0.709191 0.444171 O\n0.290809 0.187233 0.555829 O\n0.812296 0.998489 0.361539 O\n0.001511 0.187704 0.638461 O\n0.802044 0.484587 0.950340 O\n0.515413 0.197956 0.049660 O\n0.719440 0.687252 0.086028 O\n0.312748 0.280560 0.913972 O\n0.836310 0.381863 0.170314 O\n0.618137 0.163690 0.829686 O\n",
"nsites": 32,
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"elements": [
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"Mo",
"N",
"O"
],
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"density": 2.6786725452589253,
"density_atomic": 0.057759051009657496,
"volume": 554.0257230793057,
"volume_molar": 10.426315278263624,
"formula_full": "Cs2 Mo2 N6 O22",
"formula_reduced": "CsMoN3O11",
"formula_anonymous": "ABC3D11",
"energy": -222.25354606,
"energy_per_atom": -6.945423314375,
"energy_above_hull": null,
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"energy_uncorrected": -200.73554606,
"band_gap": 2.7732,
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"total_magnetization": 8.02e-05,
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"updated_at": "2021-11-28T01:37:57.925000Z",
"spacegroup": 5
},
{
"id": "mp-559949",
"created_at": "2022-09-04T14:46:52.048816Z",
"structure_string": "Zn12 B8 O24\n1.0\n2.542098 12.273346 0.000000\n-2.542098 12.273346 0.000000\n0.000000 1.976933 8.251751\nZn B O\n12 8 24\ndirect\n0.555160 0.189295 0.629398 Zn\n0.442845 0.809276 0.869663 Zn\n0.098821 0.480651 0.461967 Zn\n0.127675 0.772184 0.424208 Zn\n0.480651 0.098821 0.961967 Zn\n0.900220 0.516785 0.037737 Zn\n0.809276 0.442845 0.369663 Zn\n0.772184 0.127675 0.924208 Zn\n0.516785 0.900220 0.537737 Zn\n0.189295 0.555160 0.129398 Zn\n0.219957 0.875180 0.574653 Zn\n0.875180 0.219957 0.074653 Zn\n0.392108 0.736102 0.211763 B\n0.626931 0.996735 0.269846 B\n0.000411 0.372698 0.729699 B\n0.612981 0.254015 0.286826 B\n0.254015 0.612981 0.786826 B\n0.996735 0.626931 0.769846 B\n0.372698 0.000411 0.229699 B\n0.736102 0.392108 0.711763 B\n0.490536 0.670342 0.708184 O\n0.893643 0.263093 0.569113 O\n0.836459 0.489251 0.869905 O\n0.334471 0.501710 0.289031 O\n0.096861 0.469804 0.909293 O\n0.828765 0.241002 0.850689 O\n0.241002 0.828765 0.350689 O\n0.096948 0.268443 0.229386 O\n0.160667 0.510439 0.629418 O\n0.529263 0.900763 0.090085 O\n0.510439 0.160667 0.129418 O\n0.670342 0.490536 0.208184 O\n0.263093 0.893643 0.069113 O\n0.501710 0.334471 0.789031 O\n0.902539 0.728816 0.270366 O\n0.489251 0.836459 0.369905 O\n0.096955 0.739880 0.929604 O\n0.766985 0.158276 0.148915 O\n0.728816 0.902539 0.770366 O\n0.268443 0.096948 0.729386 O\n0.158276 0.766985 0.648915 O\n0.469804 0.096861 0.409293 O\n0.900763 0.529263 0.590085 O\n0.739880 0.096955 0.429604 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Zn",
"B",
"O"
],
"chemical_system": "B-O-Zn",
"density": 4.048493810564522,
"density_atomic": 0.08545181660077576,
"volume": 514.9100598476984,
"volume_molar": 7.04741104350651,
"formula_full": "Zn12 B8 O24",
"formula_reduced": "Zn3(BO3)2",
"formula_anonymous": "A2B3C6",
"energy": -287.36627757,
"energy_per_atom": -6.531051762954546,
"energy_above_hull": null,
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"energy_uncorrected": -270.87827757,
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"updated_at": "2021-11-28T01:37:44.811000Z",
"spacegroup": 9
},
{
"id": "mp-5488",
"created_at": "2022-09-04T14:46:54.925757Z",
"structure_string": "Li2 In2 O4\n1.0\n-2.192010 2.192010 4.745201\n2.192010 -2.192010 4.745201\n2.192010 2.192010 -4.745201\nLi In O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.267698 0.267698 0.000000 O\n0.017698 0.517698 0.500000 O\n0.732302 0.732302 0.000000 O\n0.482302 0.982302 0.500000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"In",
"O"
],
"chemical_system": "In-Li-O",
"density": 5.599078839883139,
"density_atomic": 0.08771832300349286,
"volume": 91.20101395100141,
"volume_molar": 6.865316793345678,
"formula_full": "Li2 In2 O4",
"formula_reduced": "LiInO2",
"formula_anonymous": "ABC2",
"energy": -45.61885371,
"energy_per_atom": -5.70235671375,
"energy_above_hull": null,
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"total_magnetization": 4.92e-05,
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"updated_at": "2021-11-28T01:37:50.132000Z",
"spacegroup": 141
},
{
"id": "mp-15126",
"created_at": "2022-09-04T14:46:54.927834Z",
"structure_string": "Cs16 Mn8 Si40 O96\n1.0\n-13.902242 -0.000000 0.000000\n0.000000 0.000000 -14.012652\n0.000000 -14.014982 0.000000\nCs Mn Si O\n16 8 40 96\ndirect\n0.373397 0.649251 0.864112 Cs\n0.873397 0.350749 0.635888 Cs\n0.626603 0.850749 0.364112 Cs\n0.126603 0.149251 0.135888 Cs\n0.626603 0.350749 0.135888 Cs\n0.126603 0.649251 0.364112 Cs\n0.373397 0.149251 0.635888 Cs\n0.873397 0.850749 0.864112 Cs\n0.122913 0.888020 0.609652 Cs\n0.622913 0.111980 0.890348 Cs\n0.877087 0.611980 0.109652 Cs\n0.377087 0.388020 0.390348 Cs\n0.877087 0.111980 0.390348 Cs\n0.377087 0.888020 0.109652 Cs\n0.122913 0.388020 0.890348 Cs\n0.622913 0.611980 0.609652 Cs\n0.121361 0.433418 0.164086 Mn\n0.621361 0.566582 0.335914 Mn\n0.878639 0.066582 0.664086 Mn\n0.378639 0.933418 0.835914 Mn\n0.878639 0.566582 0.835914 Mn\n0.378639 0.433418 0.664086 Mn\n0.121361 0.933418 0.335914 Mn\n0.621361 0.066582 0.164086 Mn\n0.372174 0.099846 0.332331 Si\n0.872174 0.900154 0.167669 Si\n0.627826 0.400154 0.832331 Si\n0.127826 0.599846 0.667669 Si\n0.627826 0.900154 0.667669 Si\n0.127826 0.099846 0.832331 Si\n0.372174 0.599846 0.167669 Si\n0.872174 0.400154 0.332331 Si\n0.912244 0.136026 0.886876 Si\n0.412244 0.863974 0.613124 Si\n0.087756 0.363974 0.386876 Si\n0.587756 0.636026 0.113124 Si\n0.087756 0.863974 0.113124 Si\n0.587756 0.136026 0.386876 Si\n0.912244 0.636026 0.613124 Si\n0.412244 0.363974 0.886876 Si\n0.847302 0.608194 0.403403 Si\n0.347302 0.391806 0.096597 Si\n0.152698 0.891806 0.903403 Si\n0.652698 0.108194 0.596597 Si\n0.152698 0.391806 0.596597 Si\n0.652698 0.608194 0.903403 Si\n0.847302 0.108194 0.096597 Si\n0.347302 0.891806 0.403403 Si\n0.594976 0.318346 0.628755 Si\n0.094976 0.681654 0.871245 Si\n0.405024 0.181654 0.128755 Si\n0.905024 0.818346 0.371245 Si\n0.405024 0.681654 0.371245 Si\n0.905024 0.318346 0.128755 Si\n0.594976 0.818346 0.871245 Si\n0.094976 0.181654 0.628755 Si\n0.668206 0.849142 0.078622 Si\n0.168206 0.150858 0.421378 Si\n0.331794 0.650858 0.578622 Si\n0.831794 0.349142 0.921378 Si\n0.331794 0.150858 0.921378 Si\n0.831794 0.849142 0.578622 Si\n0.668206 0.349142 0.421378 Si\n0.168206 0.650858 0.078622 Si\n0.030146 0.652420 0.628999 O\n0.530146 0.347580 0.871001 O\n0.969854 0.847580 0.128999 O\n0.469854 0.152420 0.371001 O\n0.969854 0.347580 0.371001 O\n0.469854 0.652420 0.128999 O\n0.030146 0.152420 0.871001 O\n0.530146 0.847580 0.628999 O\n0.403114 0.909879 0.505461 O\n0.903114 0.090121 0.994539 O\n0.596886 0.590121 0.005461 O\n0.096887 0.409879 0.494539 O\n0.596886 0.090121 0.494539 O\n0.096887 0.909879 0.005461 O\n0.403114 0.409879 0.994539 O\n0.903114 0.590121 0.505461 O\n0.119018 0.983231 0.834757 O\n0.619018 0.016769 0.665243 O\n0.880982 0.516769 0.334757 O\n0.380982 0.483231 0.165243 O\n0.880982 0.016769 0.165243 O\n0.380982 0.983231 0.334757 O\n0.119018 0.483231 0.665243 O\n0.619018 0.516769 0.834757 O\n0.766209 0.120307 0.586281 O\n0.266209 0.879693 0.913719 O\n0.233791 0.379693 0.086281 O\n0.733791 0.620307 0.413719 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O\n0.601451 0.201697 0.648316 O\n0.101451 0.798303 0.851684 O\n",
"nsites": 160,
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"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Cs-Mn-O-Si",
"density": 3.178096568751881,
"density_atomic": 0.058603325026929394,
"volume": 2730.2205109774372,
"volume_molar": 10.27610763934078,
"formula_full": "Cs16 Mn8 Si40 O96",
"formula_reduced": "Cs2MnSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1263.55478547,
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"updated_at": "2021-11-28T01:37:45.269000Z",
"spacegroup": 61
},
{
"id": "mp-27368",
"created_at": "2022-09-04T14:47:11.195454Z",
"structure_string": "Na1 Li5 Sn4\n1.0\n10.658982 -2.483308 0.000000\n10.658982 2.483308 0.000000\n10.080426 0.000000 4.262127\nNa Li Sn\n1 5 4\ndirect\n0.483927 0.483927 0.483927 Na\n0.861368 0.861368 0.861368 Li\n0.947349 0.947349 0.947349 Li\n0.584033 0.584033 0.584033 Li\n0.136812 0.136812 0.136812 Li\n0.053862 0.053862 0.053862 Li\n0.771302 0.771301 0.771302 Sn\n0.681701 0.681701 0.681701 Sn\n0.317453 0.317453 0.317453 Sn\n0.224993 0.224993 0.224993 Sn\n",
"nsites": 10,
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"elements": [
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"Li",
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],
"chemical_system": "Li-Na-Sn",
"density": 3.9191723923513297,
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"volume": 225.63304192437417,
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"formula_full": "Na1 Li5 Sn4",
"formula_reduced": "NaLi5Sn4",
"formula_anonymous": "AB4C5",
"energy": -29.46667428,
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"spacegroup": 160
},
{
"id": "mp-558016",
"created_at": "2022-09-04T14:46:53.928609Z",
"structure_string": "Ca2 Mg2 As2 O8 F2\n1.0\n4.527341 3.399745 0.000000\n-4.527341 3.399745 0.000000\n0.000000 2.875139 6.608383\nCa Mg As O F\n2 2 2 8 2\ndirect\n0.835392 0.170243 0.242432 Ca\n0.170243 0.835392 0.742432 Ca\n0.502979 0.504651 0.000472 Mg\n0.504651 0.502979 0.500472 Mg\n0.823836 0.181887 0.749379 As\n0.181887 0.823836 0.249379 As\n0.243786 0.122053 0.078115 O\n0.602920 0.174550 0.620270 O\n0.830842 0.402798 0.879188 O\n0.764648 0.885930 0.922801 O\n0.174550 0.602920 0.120270 O\n0.402798 0.830842 0.379188 O\n0.122053 0.243786 0.578115 O\n0.885930 0.764648 0.422801 O\n0.422920 0.587566 0.749544 F\n0.587566 0.422920 0.249544 F\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.62915053374047,
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"volume": 203.42988405161756,
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"formula_full": "Ca2 Mg2 As2 O8 F2",
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{
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]
}