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{
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"results": [
{
"id": "mp-1305509",
"created_at": "2022-09-04T14:45:12.919726Z",
"structure_string": "Na8 Fe4 O12\n1.0\n2.558771 4.678847 -0.070495\n-4.558234 4.744548 5.319871\n3.523802 -0.164751 5.406748\nNa Fe O\n8 4 12\ndirect\n0.499865 0.500045 0.000141 Na\n0.999873 0.000046 0.500121 Na\n0.000065 0.000041 0.999685 Na\n0.500049 0.500055 0.499721 Na\n0.991026 0.325139 0.167561 Na\n0.491039 0.825125 0.667684 Na\n0.009393 0.674278 0.832471 Na\n0.509431 0.174275 0.332330 Na\n0.498898 0.835370 0.162588 Fe\n0.501307 0.164926 0.837380 Fe\n0.998805 0.335393 0.662441 Fe\n0.001311 0.664930 0.337519 Fe\n0.275043 0.753311 0.039406 O\n0.774816 0.253370 0.539188 O\n0.724495 0.246686 0.961262 O\n0.224655 0.746638 0.461459 O\n0.242948 0.372737 0.824766 O\n0.743058 0.872781 0.324882 O\n0.806378 0.553815 0.652587 O\n0.306359 0.053793 0.152622 O\n0.757031 0.627506 0.175055 O\n0.256895 0.127404 0.674891 O\n0.193653 0.446127 0.347134 O\n0.693603 0.946208 0.847105 O\n",
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"formula_full": "Na8 Fe4 O12",
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"formula_anonymous": "AB2C3",
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"spacegroup": 2
},
{
"id": "mp-1519540",
"created_at": "2022-09-04T14:45:12.934282Z",
"structure_string": "Sr2 Mn2 Bi2 Sb2 O12\n1.0\n5.649666 0.000000 0.001254\n0.000000 5.949875 0.000000\n0.009993 0.000000 8.206320\nSr Mn Bi Sb O\n2 2 2 2 12\ndirect\n0.013216 0.791098 0.745039 Sr\n0.513216 0.208902 0.245039 Sr\n0.005088 0.240274 0.993319 Mn\n0.505088 0.759726 0.493319 Mn\n0.497914 0.312202 0.720483 Bi\n0.997914 0.687798 0.220483 Bi\n0.499441 0.757730 0.000457 Sb\n0.999441 0.242270 0.500457 Sb\n0.794905 0.943067 0.045628 O\n0.696181 0.428867 0.483670 O\n0.196181 0.571133 0.983670 O\n0.294905 0.056933 0.545628 O\n0.704847 0.489574 0.058351 O\n0.818220 0.960640 0.450692 O\n0.318220 0.039360 0.950692 O\n0.204847 0.510426 0.558351 O\n0.569237 0.705156 0.762735 O\n0.900951 0.211632 0.739626 O\n0.400951 0.788368 0.239626 O\n0.069237 0.294844 0.262735 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Bi-Mn-O-Sb-Sr",
"density": 6.853894233179421,
"density_atomic": 0.07250217739214297,
"volume": 275.8537842501733,
"volume_molar": 8.306151589666074,
"formula_full": "Sr2 Mn2 Bi2 Sb2 O12",
"formula_reduced": "SrMnBiSbO6",
"formula_anonymous": "ABCDE6",
"energy": -141.24171014,
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"band_gap": 2.3376,
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"updated_at": "2021-11-28T01:36:58.375000Z",
"spacegroup": 7
},
{
"id": "mp-758302",
"created_at": "2022-09-04T14:45:12.935557Z",
"structure_string": "Li2 Ag2 F4\n1.0\n1.565309 -5.732172 0.000000\n1.565309 5.732172 0.000000\n0.000000 0.000000 5.727083\nLi Ag F\n2 2 4\ndirect\n0.893593 0.106407 0.250000 Li\n0.106407 0.893593 0.750000 Li\n0.630428 0.369572 0.250000 Ag\n0.369572 0.630428 0.750000 Ag\n0.697981 0.302019 0.750000 F\n0.302019 0.697981 0.250000 F\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n",
"nsites": 8,
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"elements": [
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"Ag",
"F"
],
"chemical_system": "Ag-F-Li",
"density": 4.937837006019652,
"density_atomic": 0.07784078705027543,
"volume": 102.77388375881912,
"volume_molar": 7.736484930593583,
"formula_full": "Li2 Ag2 F4",
"formula_reduced": "LiAgF2",
"formula_anonymous": "ABC2",
"energy": -34.21590962,
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"updated_at": "2021-11-28T01:36:51.525000Z",
"spacegroup": 63
},
{
"id": "mp-776318",
"created_at": "2022-09-04T14:45:12.935548Z",
"structure_string": "Li8 Fe4 Ni12 O32\n1.0\n8.102475 0.000000 0.000000\n0.004415 8.141402 0.000000\n0.034946 0.017288 8.305239\nLi Fe Ni O\n8 4 12 32\ndirect\n0.999761 0.994478 0.001111 Li\n0.250668 0.254701 0.747160 Li\n0.749571 0.252228 0.244213 Li\n0.999094 0.496119 0.503668 Li\n0.500363 0.499498 0.002890 Li\n0.249636 0.751825 0.248612 Li\n0.751590 0.749044 0.747554 Li\n0.499773 0.000558 0.505157 Li\n0.875241 0.127561 0.627979 Fe\n0.122629 0.378551 0.124670 Fe\n0.627032 0.627126 0.378552 Fe\n0.376431 0.874131 0.872927 Fe\n0.128724 0.118174 0.373256 Ni\n0.376963 0.122509 0.128694 Ni\n0.624602 0.130819 0.880498 Ni\n0.376746 0.371392 0.375952 Ni\n0.620186 0.377764 0.632988 Ni\n0.872066 0.376547 0.876138 Ni\n0.371845 0.624236 0.620811 Ni\n0.120353 0.620330 0.866048 Ni\n0.873888 0.629136 0.121991 Ni\n0.127366 0.871336 0.616969 Ni\n0.878086 0.873971 0.377637 Ni\n0.627047 0.878483 0.124200 Ni\n0.126057 0.103771 0.602315 O\n0.894243 0.107477 0.380946 O\n0.609955 0.111165 0.109072 O\n0.145236 0.125496 0.145378 O\n0.392615 0.127554 0.899528 O\n0.358684 0.119799 0.354894 O\n0.625078 0.145913 0.652138 O\n0.856468 0.142543 0.873490 O\n0.137533 0.347962 0.369699 O\n0.371723 0.353176 0.147230 O\n0.641794 0.360529 0.874710 O\n0.614194 0.391231 0.384331 O\n0.862884 0.370072 0.649869 O\n0.381178 0.393870 0.604158 O\n0.103755 0.381681 0.881329 O\n0.876683 0.392096 0.102209 O\n0.391811 0.626684 0.394820 O\n0.602770 0.606972 0.625513 O\n0.890845 0.605982 0.876033 O\n0.353478 0.624778 0.849533 O\n0.106886 0.619128 0.116514 O\n0.142323 0.643411 0.619856 O\n0.861875 0.643216 0.373588 O\n0.639316 0.648048 0.131696 O\n0.357941 0.855624 0.628668 O\n0.127249 0.862831 0.842753 O\n0.864795 0.864336 0.150851 O\n0.895741 0.878792 0.604502 O\n0.648748 0.865027 0.377424 O\n0.110999 0.887078 0.388655 O\n0.387609 0.891940 0.113447 O\n0.620013 0.901303 0.875040 O\n",
"nsites": 56,
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.531919013682261,
"density_atomic": 0.10221602619952413,
"volume": 547.8592944974093,
"volume_molar": 5.891581764531594,
"formula_full": "Li8 Fe4 Ni12 O32",
"formula_reduced": "Li2FeNi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -351.10759419,
"energy_per_atom": -6.269778467678571,
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"updated_at": "2021-11-28T01:36:56.100000Z",
"spacegroup": 1
},
{
"id": "mp-6875",
"created_at": "2022-09-04T14:45:12.948418Z",
"structure_string": "Ba2 Na4 Al8 Si8 O32\n1.0\n-4.343686 5.039942 8.475320\n4.343686 -5.039942 8.475320\n4.343686 5.039942 -8.475320\nBa Na Al Si O\n2 4 8 8 32\ndirect\n0.153912 0.653912 0.500000 Ba\n0.653912 0.153912 0.500000 Ba\n0.231749 0.864373 0.286615 Na\n0.077758 0.364373 0.632624 Na\n0.577758 0.945134 0.713385 Na\n0.731749 0.445134 0.367376 Na\n0.249063 0.133690 0.256760 Al\n0.876930 0.992303 0.743240 Al\n0.754277 0.032120 0.164581 Al\n0.749063 0.492303 0.115373 Al\n0.367539 0.532120 0.277843 Al\n0.254277 0.089696 0.722157 Al\n0.867539 0.589696 0.835419 Al\n0.376930 0.633690 0.884627 Al\n0.939356 0.822724 0.270091 Si\n0.558281 0.730700 0.294463 Si\n0.436237 0.263818 0.705537 Si\n0.058281 0.763818 0.827581 Si\n0.936237 0.230700 0.172419 Si\n0.052633 0.322724 0.883368 Si\n0.439356 0.169265 0.116632 Si\n0.552633 0.669265 0.729909 Si\n0.879974 0.407901 0.224038 O\n0.183863 0.655936 0.775962 O\n0.379974 0.155936 0.472073 O\n0.683863 0.907901 0.527927 O\n0.116583 0.900360 0.473036 O\n0.427324 0.643547 0.526964 O\n0.616583 0.143547 0.216223 O\n0.927324 0.400360 0.783777 O\n0.461093 0.363514 0.201588 O\n0.161926 0.259505 0.798412 O\n0.961093 0.759505 0.097579 O\n0.661926 0.863514 0.902421 O\n0.485669 0.776883 0.152352 O\n0.624531 0.333317 0.847648 O\n0.985669 0.833317 0.708786 O\n0.124531 0.276883 0.291214 O\n0.836486 0.969483 0.305731 O\n0.663752 0.530755 0.694269 O\n0.336486 0.030755 0.867003 O\n0.163752 0.469483 0.132997 O\n0.347820 0.419393 0.777405 O\n0.641988 0.570415 0.222595 O\n0.891456 0.193097 0.269573 O\n0.923524 0.621883 0.730427 O\n0.391456 0.121883 0.698359 O\n0.423524 0.693097 0.301641 O\n0.366660 0.154604 0.205377 O\n0.949227 0.161283 0.794623 O\n0.866660 0.661283 0.212056 O\n0.449227 0.654604 0.787944 O\n0.141988 0.919393 0.071573 O\n0.847820 0.070415 0.928427 O\n",
"nsites": 54,
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"elements": [
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],
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"volume": 742.1642963252348,
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"formula_full": "Ba2 Na4 Al8 Si8 O32",
"formula_reduced": "BaNa2Al4(SiO4)4",
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"energy": -418.99797032,
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"spacegroup": 45
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{
"id": "mp-759174",
"created_at": "2022-09-04T14:45:12.951510Z",
"structure_string": "Na24 Co4 O16\n1.0\n-0.000014 0.000024 5.894837\n7.656942 -0.000158 -0.000018\n-0.000274 13.262530 0.000052\nNa Co O\n24 4 16\ndirect\n0.536405 0.713612 0.428799 Na\n0.536405 0.213612 0.928799 Na\n0.536406 0.999993 0.142412 Na\n0.536406 0.499993 0.642412 Na\n0.036403 0.213618 0.071213 Na\n0.036403 0.713618 0.571213 Na\n0.536403 0.286371 0.428798 Na\n0.536403 0.786371 0.928798 Na\n0.036405 0.499995 0.357594 Na\n0.036405 0.999995 0.857594 Na\n0.036406 0.786386 0.071209 Na\n0.036406 0.286386 0.571209 Na\n0.868168 0.805832 0.268618 Na\n0.868168 0.305832 0.768618 Na\n0.868147 0.999996 0.462777 Na\n0.868147 0.499996 0.962777 Na\n0.868146 0.194152 0.268618 Na\n0.868146 0.694152 0.768618 Na\n0.368147 0.305836 0.231391 Na\n0.368147 0.805836 0.731391 Na\n0.368146 0.499998 0.037233 Na\n0.368146 0.999998 0.537233 Na\n0.368168 0.694157 0.231393 Na\n0.368168 0.194157 0.731393 Na\n0.258290 0.499998 0.833338 Co\n0.758290 0.499994 0.166670 Co\n0.258290 0.999998 0.333338 Co\n0.758290 0.999994 0.666670 Co\n0.595283 0.999969 0.333335 O\n0.595283 0.499969 0.833335 O\n0.095283 0.500012 0.166683 O\n0.095283 0.000012 0.666683 O\n0.145554 0.784096 0.405314 O\n0.145554 0.284096 0.905314 O\n0.145569 0.000010 0.189397 O\n0.145569 0.500010 0.689397 O\n0.145539 0.215902 0.405305 O\n0.145539 0.715902 0.905305 O\n0.645539 0.284092 0.094701 O\n0.645539 0.784092 0.594701 O\n0.645554 0.499981 0.310609 O\n0.645554 0.999981 0.810609 O\n0.645569 0.715899 0.094694 O\n0.645569 0.215899 0.594694 O\n",
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"spacegroup": 186
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{
"id": "mp-1147750",
"created_at": "2022-09-04T14:45:12.965678Z",
"structure_string": "La2 Co1 Si1 O2\n1.0\n3.926731 0.000000 0.000000\n0.000000 3.926731 0.000000\n0.000000 0.000000 6.925441\nLa Co Si O\n2 1 1 2\ndirect\n0.500000 0.500000 0.740650 La\n0.500000 0.500000 0.259350 La\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 6,
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"formula_full": "La2 Co1 Si1 O2",
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"spacegroup": 123
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{
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"structure_string": "K1 F1\n1.0\n0.000000 2.711992 2.711992\n2.711992 0.000000 2.711992\n2.711992 2.711992 0.000000\nK F\n1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 F\n",
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{
"id": "mp-852009",
"created_at": "2022-09-04T14:45:12.981253Z",
"structure_string": "Nb4 Al4 O16\n1.0\n1.901700 6.107348 0.000000\n-1.901700 6.107348 0.000000\n0.000000 3.839715 12.645841\nNb Al O\n4 4 16\ndirect\n0.190201 0.190201 0.365725 Nb\n0.891768 0.891768 0.865278 Nb\n0.809799 0.809799 0.634275 Nb\n0.108232 0.108232 0.134722 Nb\n0.898373 0.898373 0.344189 Al\n0.193912 0.193912 0.846998 Al\n0.101627 0.101627 0.655811 Al\n0.806088 0.806088 0.153002 Al\n0.862222 0.862222 0.491735 O\n0.257551 0.257551 0.676912 O\n0.361869 0.361869 0.349116 O\n0.638131 0.638131 0.650884 O\n0.742449 0.742449 0.323088 O\n0.937021 0.937021 0.189076 O\n0.062979 0.062979 0.810924 O\n0.129251 0.129251 0.508522 O\n0.862228 0.862228 0.008831 O\n0.939348 0.939348 0.683169 O\n0.060652 0.060652 0.316831 O\n0.265268 0.265268 0.170651 O\n0.350373 0.350373 0.851730 O\n0.649627 0.649627 0.148270 O\n0.734732 0.734732 0.829349 O\n0.137772 0.137772 0.991169 O\n",
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