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{
"id": "mp-1225109",
"created_at": "2022-09-04T14:39:13.363124Z",
"structure_string": "Dy2 Y2 Fe4 O12\n1.0\n5.355461 0.000000 0.000000\n0.000000 5.646751 0.000000\n0.000000 0.000000 7.736933\nDy Y Fe O\n2 2 4 12\ndirect\n0.769739 0.933487 0.500000 Dy\n0.230261 0.433487 0.500000 Dy\n0.730494 0.066148 0.000000 Y\n0.269506 0.566148 0.000000 Y\n0.250084 0.999903 0.749526 Fe\n0.749916 0.499903 0.250474 Fe\n0.250084 0.999903 0.250474 Fe\n0.749916 0.499903 0.749526 Fe\n0.556335 0.803742 0.809726 O\n0.443665 0.303742 0.190274 O\n0.944127 0.196378 0.311043 O\n0.055873 0.696378 0.688957 O\n0.944127 0.196378 0.688957 O\n0.055873 0.696378 0.311043 O\n0.556335 0.803742 0.190274 O\n0.443665 0.303742 0.809726 O\n0.865681 0.456319 0.000000 O\n0.134319 0.956319 0.000000 O\n0.632816 0.543999 0.500000 O\n0.367184 0.043999 0.500000 O\n",
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{
"id": "mp-778169",
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"structure_string": "Li2 Cu4 S6 O24\n1.0\n7.444846 -4.299748 0.000000\n7.444846 4.299748 0.000000\n4.961539 0.000000 7.021160\nLi Cu S O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.354767 0.354767 0.354767 Cu\n0.145233 0.145233 0.145233 Cu\n0.645233 0.645233 0.645233 Cu\n0.854767 0.854767 0.854767 Cu\n0.750000 0.045899 0.454101 S\n0.954101 0.545899 0.250000 S\n0.545899 0.250000 0.954101 S\n0.454101 0.750000 0.045899 S\n0.045899 0.454101 0.750000 S\n0.250000 0.954101 0.545899 S\n0.910865 0.057916 0.268383 O\n0.731617 0.089135 0.942084 O\n0.893081 0.485833 0.694583 O\n0.014167 0.606919 0.805417 O\n0.589135 0.231617 0.442084 O\n0.768383 0.557916 0.410865 O\n0.942084 0.731617 0.089135 O\n0.194583 0.985833 0.393081 O\n0.514167 0.305417 0.106919 O\n0.305417 0.106919 0.514167 O\n0.393081 0.194583 0.985833 O\n0.557916 0.410865 0.768383 O\n0.442084 0.589135 0.231617 O\n0.694583 0.893081 0.485833 O\n0.606919 0.805417 0.014167 O\n0.805417 0.014167 0.606919 O\n0.485833 0.694583 0.893081 O\n0.057916 0.268383 0.910865 O\n0.231617 0.442084 0.589135 O\n0.410865 0.768383 0.557916 O\n0.106919 0.514167 0.305417 O\n0.985833 0.393081 0.194583 O\n0.268383 0.910865 0.057916 O\n0.089135 0.942084 0.731617 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"S",
"O"
],
"chemical_system": "Cu-Li-O-S",
"density": 3.1194722745348136,
"density_atomic": 0.0800875325260727,
"volume": 449.5081676824056,
"volume_molar": 7.519448495980915,
"formula_full": "Li2 Cu4 S6 O24",
"formula_reduced": "LiCu2(SO4)3",
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"energy": -222.21458967,
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"spacegroup": 167
},
{
"id": "mp-1096064",
"created_at": "2022-09-04T14:39:13.368656Z",
"structure_string": "Zr1 Zn1 Pd2\n1.0\n-4.924554 5.617689 7.945197\n4.924554 -5.617689 7.945197\n4.924554 5.617689 -7.945197\nZr Zn Pd\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Zn\n0.000000 0.261111 0.261111 Pd\n0.000000 0.738889 0.738889 Pd\n",
"nsites": 4,
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"Pd"
],
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"density": 0.6978186084864356,
"density_atomic": 0.0045495740004870625,
"volume": 879.2031956336511,
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"formula_full": "Zr1 Zn1 Pd2",
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},
{
"id": "mp-775203",
"created_at": "2022-09-04T14:39:13.369197Z",
"structure_string": "Li8 Sc1 Fe7 Si16 O48\n1.0\n7.342791 0.000000 0.000000\n-2.028198 9.324811 0.000000\n-1.248728 -3.275027 12.748763\nLi Sc Fe Si O\n8 1 7 16 48\ndirect\n0.250689 0.999773 0.374572 Li\n0.247925 0.503532 0.128613 Li\n0.750205 0.499729 0.374873 Li\n0.247041 0.995823 0.873890 Li\n0.249843 0.500022 0.624895 Li\n0.749380 0.000704 0.125820 Li\n0.754347 0.502595 0.874617 Li\n0.748566 0.000477 0.625365 Li\n0.426040 0.323859 0.948860 Sc\n0.574561 0.678888 0.052441 Fe\n0.071514 0.175927 0.052366 Fe\n0.926636 0.823462 0.448413 Fe\n0.573402 0.676031 0.551459 Fe\n0.426475 0.323250 0.448739 Fe\n0.073170 0.176381 0.551142 Fe\n0.926019 0.824178 0.948504 Fe\n0.327585 0.942194 0.104181 Si\n0.988818 0.781057 0.193398 Si\n0.513301 0.720016 0.307466 Si\n0.829179 0.443308 0.104862 Si\n0.326335 0.940799 0.603298 Si\n0.173617 0.558809 0.396243 Si\n0.487044 0.281109 0.194389 Si\n0.011690 0.219524 0.307357 Si\n0.987249 0.779916 0.692516 Si\n0.512320 0.717335 0.806324 Si\n0.828217 0.440998 0.602244 Si\n0.172440 0.560250 0.896648 Si\n0.672994 0.059059 0.396761 Si\n0.489183 0.280191 0.690086 Si\n0.008722 0.218340 0.806856 Si\n0.673298 0.055060 0.895368 Si\n0.176084 0.974307 0.016003 O\n0.480179 0.855281 0.057538 O\n0.205653 0.851975 0.177741 O\n0.841517 0.809723 0.101407 O\n0.544713 0.899585 0.323724 O\n0.682682 0.479566 0.016887 O\n0.175211 0.973898 0.515366 O\n0.529265 0.641876 0.187816 O\n0.296333 0.647997 0.322378 O\n0.336382 0.309676 0.104419 O\n0.022680 0.647362 0.443172 O\n0.972581 0.859624 0.312903 O\n0.045132 0.399280 0.323098 O\n0.959614 0.601612 0.178438 O\n0.024304 0.139771 0.187454 O\n0.477018 0.851840 0.556554 O\n0.977754 0.352683 0.057504 O\n0.660230 0.690930 0.399399 O\n0.204189 0.852178 0.677615 O\n0.702706 0.352908 0.176844 O\n0.474661 0.359911 0.314239 O\n0.324401 0.525920 0.484366 O\n0.455262 0.101533 0.177792 O\n0.839996 0.809173 0.600778 O\n0.159526 0.190095 0.398634 O\n0.546041 0.896580 0.821055 O\n0.676458 0.474491 0.515049 O\n0.527769 0.638321 0.686763 O\n0.294858 0.647677 0.821864 O\n0.794874 0.149663 0.323501 O\n0.340731 0.308825 0.598730 O\n0.521545 0.146862 0.443740 O\n0.020288 0.648039 0.942075 O\n0.971627 0.857747 0.812259 O\n0.044823 0.398942 0.825337 O\n0.955970 0.600210 0.676025 O\n0.026272 0.142295 0.686993 O\n0.980081 0.353505 0.555282 O\n0.658984 0.690286 0.899354 O\n0.706604 0.348748 0.674606 O\n0.473364 0.360038 0.808962 O\n0.323014 0.531509 0.986543 O\n0.824123 0.025877 0.484615 O\n0.455112 0.100601 0.675346 O\n0.152142 0.185705 0.898268 O\n0.791468 0.147369 0.821465 O\n0.522970 0.141879 0.943870 O\n0.825000 0.023535 0.983664 O\n",
"nsites": 80,
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"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Sc-Si",
"density": 3.250538774425192,
"density_atomic": 0.09164752358349068,
"volume": 872.9095656045762,
"volume_molar": 6.570980343526515,
"formula_full": "Li8 Sc1 Fe7 Si16 O48",
"formula_reduced": "Li8ScFe7(SiO3)16",
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"energy": -631.67799368,
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"updated_at": "2021-11-28T01:34:29.717000Z",
"spacegroup": 1
},
{
"id": "mp-1044303",
"created_at": "2022-09-04T14:39:06.783087Z",
"structure_string": "Mg2 Ti2 Cr2 P6 O24\n1.0\n7.372582 -4.298358 0.000000\n7.372582 4.298358 0.000000\n4.866556 0.000000 7.010526\nMg Ti Cr P O\n2 2 2 6 24\ndirect\n0.001515 0.001515 0.001515 Mg\n0.501515 0.501515 0.501515 Mg\n0.855667 0.855667 0.855667 Ti\n0.355667 0.355667 0.355667 Ti\n0.642243 0.642243 0.642243 Cr\n0.142243 0.142243 0.142243 Cr\n0.954935 0.543074 0.249487 P\n0.543074 0.249487 0.954935 P\n0.249487 0.954935 0.543074 P\n0.749487 0.043074 0.454935 P\n0.454935 0.749487 0.043074 P\n0.043074 0.454935 0.749487 P\n0.887012 0.493807 0.686200 O\n0.686200 0.887012 0.493807 O\n0.945662 0.741187 0.087116 O\n0.493807 0.686200 0.887012 O\n0.993807 0.387012 0.186200 O\n0.758949 0.560941 0.411040 O\n0.741187 0.087116 0.945662 O\n0.560941 0.411040 0.758949 O\n0.813275 0.997842 0.620051 O\n0.411040 0.758949 0.560941 O\n0.911040 0.060941 0.258949 O\n0.620051 0.813275 0.997842 O\n0.387012 0.186200 0.993807 O\n0.087116 0.945662 0.741187 O\n0.587116 0.241187 0.445662 O\n0.186200 0.993807 0.387012 O\n0.445662 0.587116 0.241187 O\n0.258949 0.911040 0.060941 O\n0.241187 0.445662 0.587116 O\n0.997842 0.620051 0.813275 O\n0.497842 0.313275 0.120051 O\n0.060941 0.258949 0.911040 O\n0.313275 0.120051 0.497842 O\n0.120052 0.497842 0.313275 O\n",
"nsites": 36,
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"elements": [
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],
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"formula_full": "Mg2 Ti2 Cr2 P6 O24",
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{
"id": "mp-758494",
"created_at": "2022-09-04T14:39:09.862572Z",
"structure_string": "Li4 Fe2 P10 O30\n1.0\n9.613318 0.000000 0.000000\n0.000000 5.351740 0.000000\n0.000000 4.341415 12.415406\nLi Fe P O\n4 2 10 30\ndirect\n0.404130 0.041451 0.078612 Li\n0.363979 0.903213 0.440198 Li\n0.595870 0.041451 0.578612 Li\n0.636021 0.903213 0.940198 Li\n0.991236 0.037560 0.493113 Fe\n0.008764 0.037560 0.993113 Fe\n0.806463 0.391829 0.080461 P\n0.518407 0.465077 0.144152 P\n0.987999 0.025666 0.245119 P\n0.525210 0.521073 0.360788 P\n0.819459 0.627358 0.409970 P\n0.193537 0.391829 0.580461 P\n0.481593 0.465077 0.644152 P\n0.012001 0.025666 0.745119 P\n0.474790 0.521073 0.860788 P\n0.180541 0.627358 0.909970 P\n0.846396 0.223519 0.011310 O\n0.830257 0.683835 0.034549 O\n0.508318 0.739910 0.065009 O\n0.649942 0.312838 0.110980 O\n0.066829 0.980993 0.153295 O\n0.398384 0.279562 0.163291 O\n0.883816 0.272144 0.196178 O\n0.585500 0.488087 0.252201 O\n0.889519 0.768333 0.293748 O\n0.406478 0.708856 0.340872 O\n0.061118 0.075047 0.338284 O\n0.660732 0.680307 0.386825 O\n0.516645 0.250259 0.442528 O\n0.854940 0.336458 0.445315 O\n0.859324 0.771224 0.487603 O\n0.153604 0.223519 0.511310 O\n0.169743 0.683835 0.534549 O\n0.491682 0.739910 0.565009 O\n0.350058 0.312838 0.610980 O\n0.933171 0.980993 0.653295 O\n0.601616 0.279562 0.663291 O\n0.116184 0.272144 0.696178 O\n0.414500 0.488087 0.752201 O\n0.110481 0.768333 0.793748 O\n0.593522 0.708856 0.840872 O\n0.938882 0.075047 0.838284 O\n0.339268 0.680307 0.886825 O\n0.483355 0.250259 0.942528 O\n0.145060 0.336458 0.945315 O\n0.140676 0.771224 0.987603 O\n",
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"elements": [
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],
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"volume": 638.747540625528,
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"formula_full": "Li4 Fe2 P10 O30",
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},
{
"id": "mp-757563",
"created_at": "2022-09-04T14:48:30.915725Z",
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