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{
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{
"id": "mp-1283454",
"created_at": "2022-09-04T14:39:13.274282Z",
"structure_string": "Li8 Ni4 O8 F4\n1.0\n-1.407235 2.472394 -0.012602\n-2.901437 -0.049809 -0.034820\n0.345097 0.056211 28.558830\nLi Ni O F\n8 4 8 4\ndirect\n0.666831 0.666534 0.333319 Li\n0.675295 0.660203 0.833195 Li\n0.663775 0.669552 0.083749 Li\n0.667162 0.667114 0.583029 Li\n0.332490 0.339132 0.165682 Li\n0.333108 0.339292 0.665107 Li\n0.991537 0.000961 0.001737 Li\n0.001162 0.994644 0.501021 Li\n0.333492 0.329239 0.917393 Ni\n0.000228 0.001994 0.249581 Ni\n0.334105 0.330589 0.417040 Ni\n0.003148 0.999683 0.749216 Ni\n0.690967 0.622066 0.454705 O\n0.620589 0.684183 0.955074 O\n0.643092 0.710561 0.211913 O\n0.644336 0.709562 0.711488 O\n0.356733 0.293337 0.287284 O\n0.362281 0.289753 0.787010 O\n0.977300 0.039229 0.379322 O\n0.046512 0.973367 0.879659 O\n0.325719 0.336858 0.042673 F\n0.336510 0.327435 0.541969 F\n0.995916 0.007993 0.124747 F\n0.997713 0.006720 0.624087 F\n",
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},
{
"id": "mp-757086",
"created_at": "2022-09-04T14:39:13.274982Z",
"structure_string": "Li4 Ti2 Cr4 O12\n1.0\n2.560945 4.450725 -0.000031\n0.000040 -0.000095 10.213588\n2.574360 -4.443418 0.000051\nLi Ti Cr O\n4 2 4 12\ndirect\n0.147900 0.749999 0.500002 Li\n0.352078 0.250000 0.499995 Li\n0.647941 0.750001 0.499996 Li\n0.852043 0.250001 0.499992 Li\n0.000027 0.999998 0.000036 Ti\n0.499991 0.499997 0.999959 Ti\n0.663855 0.000002 0.327793 Cr\n0.836068 0.499988 0.672220 Cr\n0.163914 0.499976 0.327771 Cr\n0.336140 0.000020 0.672246 Cr\n0.177944 0.598911 0.999947 O\n0.322063 0.098922 0.000040 O\n0.677994 0.901092 0.000054 O\n0.822014 0.401083 0.999953 O\n0.006578 0.106469 0.336496 O\n0.993469 0.893536 0.663581 O\n0.170078 0.393534 0.663505 O\n0.493443 0.606458 0.663498 O\n0.329943 0.893542 0.336500 O\n0.506520 0.393537 0.336416 O\n0.829890 0.606465 0.336417 O\n0.670105 0.106468 0.663583 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.7267099000364907,
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"formula_full": "Li4 Ti2 Cr4 O12",
"formula_reduced": "Li2TiCr2O6",
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"updated_at": "2021-11-28T01:34:34.508000Z",
"spacegroup": 64
},
{
"id": "mp-772055",
"created_at": "2022-09-04T14:39:13.282969Z",
"structure_string": "Li12 Ti4 O14\n1.0\n2.898726 5.036966 0.000000\n-2.898726 5.036966 0.000000\n0.000000 1.914484 9.599731\nLi Ti O\n12 4 14\ndirect\n0.670093 0.921714 0.386774 Li\n0.921714 0.670093 0.886774 Li\n0.207064 0.921523 0.403342 Li\n0.670849 0.470958 0.389565 Li\n0.921523 0.207064 0.903342 Li\n0.470958 0.670849 0.889565 Li\n0.529042 0.329151 0.110435 Li\n0.078477 0.792936 0.096658 Li\n0.329151 0.529042 0.610435 Li\n0.792936 0.078477 0.596658 Li\n0.078286 0.329907 0.113226 Li\n0.329907 0.078286 0.613226 Li\n0.571535 0.796370 0.130932 Ti\n0.796370 0.571535 0.630932 Ti\n0.203630 0.428465 0.369068 Ti\n0.428465 0.203630 0.869068 Ti\n0.858512 0.644902 0.249544 O\n0.001290 0.271624 0.497813 O\n0.644902 0.858512 0.749544 O\n0.271624 0.001290 0.997813 O\n0.739197 0.504584 0.027137 O\n0.346179 0.653821 0.250000 O\n0.504584 0.739197 0.527137 O\n0.495416 0.260803 0.472863 O\n0.653821 0.346179 0.750000 O\n0.260803 0.495416 0.972863 O\n0.728376 0.998710 0.002187 O\n0.355098 0.141488 0.250456 O\n0.998710 0.728376 0.502187 O\n0.141488 0.355098 0.750456 O\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "Li-O-Ti",
"density": 2.9543922465098618,
"density_atomic": 0.10701779788706521,
"volume": 280.3272034401109,
"volume_molar": 5.627232926578348,
"formula_full": "Li12 Ti4 O14",
"formula_reduced": "Li6Ti2O7",
"formula_anonymous": "A2B6C7",
"energy": -207.93787285,
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"updated_at": "2021-11-28T01:34:41.496000Z",
"spacegroup": 15
},
{
"id": "mp-865127",
"created_at": "2022-09-04T14:39:12.806324Z",
"structure_string": "Na1 Tl2 Cd1\n1.0\n0.000000 3.805367 3.805367\n3.805367 0.000000 3.805367\n3.805367 3.805367 0.000000\nNa Tl Cd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n0.500000 0.500000 0.500000 Cd\n",
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"elements": [
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],
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"density": 8.199020169161555,
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"volume": 110.20965393609872,
"volume_molar": 16.592451227851864,
"formula_full": "Na1 Tl2 Cd1",
"formula_reduced": "NaTl2Cd",
"formula_anonymous": "ABC2",
"energy": -7.29885337,
"energy_per_atom": -1.8247133425,
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"updated_at": "2021-11-28T01:34:40.831000Z",
"spacegroup": 225
},
{
"id": "mp-1204302",
"created_at": "2022-09-04T14:39:13.291450Z",
"structure_string": "K16 Xe4 O60\n1.0\n8.791005 0.000000 0.000000\n0.000000 11.754295 0.000000\n0.000000 0.000000 15.908434\nK Xe O\n16 4 60\ndirect\n0.372866 0.510553 0.652485 K\n0.627134 0.489447 0.152485 K\n0.372866 0.989447 0.152485 K\n0.627134 0.010553 0.652485 K\n0.140320 0.712662 0.040246 K\n0.859680 0.287338 0.540246 K\n0.140320 0.787338 0.540246 K\n0.859680 0.212662 0.040246 K\n0.634471 0.717032 0.962818 K\n0.365529 0.282968 0.462818 K\n0.634471 0.782968 0.462818 K\n0.365529 0.217032 0.962818 K\n0.100020 0.457015 0.844341 K\n0.899980 0.542985 0.344341 K\n0.100020 0.042985 0.344341 K\n0.899980 0.957015 0.844341 K\n0.750006 0.525335 0.729560 Xe\n0.249994 0.474665 0.229560 Xe\n0.750006 0.974665 0.229560 Xe\n0.249994 0.025335 0.729560 Xe\n0.538313 0.741843 0.790446 O\n0.461687 0.258157 0.290446 O\n0.538313 0.758157 0.290446 O\n0.461687 0.241843 0.790446 O\n0.922285 0.263286 0.752337 O\n0.077715 0.736714 0.252337 O\n0.922285 0.236714 0.252337 O\n0.077715 0.763286 0.752337 O\n0.981781 0.599517 0.572488 O\n0.018219 0.400483 0.072488 O\n0.981781 0.900483 0.072488 O\n0.018219 0.099517 0.572488 O\n0.916424 0.633840 0.907091 O\n0.083576 0.366160 0.407091 O\n0.916424 0.866160 0.407091 O\n0.083576 0.133840 0.907091 O\n0.564270 0.327748 0.608099 O\n0.435730 0.672252 0.108099 O\n0.564270 0.172252 0.108099 O\n0.435730 0.827748 0.608099 O\n0.632392 0.369247 0.912363 O\n0.367608 0.630753 0.412363 O\n0.632392 0.130753 0.412363 O\n0.367608 0.869247 0.912363 O\n0.381831 0.332446 0.789312 O\n0.618169 0.667554 0.289312 O\n0.381831 0.167554 0.289312 O\n0.618169 0.832446 0.789312 O\n0.143812 0.668115 0.744601 O\n0.856188 0.331885 0.244601 O\n0.143812 0.831885 0.244601 O\n0.856188 0.168115 0.744601 O\n0.094828 0.431841 0.618914 O\n0.905172 0.568159 0.118914 O\n0.094828 0.068159 0.118914 O\n0.905172 0.931841 0.618914 O\n0.312998 0.576117 0.474299 O\n0.687002 0.423883 0.974299 O\n0.312998 0.923883 0.974299 O\n0.687002 0.076117 0.474299 O\n0.923675 0.745292 0.901162 O\n0.076325 0.254708 0.401162 O\n0.923675 0.754708 0.401162 O\n0.076325 0.245292 0.901162 O\n0.982714 0.509739 0.055850 O\n0.017286 0.490261 0.555850 O\n0.982714 0.990261 0.555850 O\n0.017286 0.009739 0.055850 O\n0.618372 0.037143 0.968532 O\n0.381628 0.962857 0.468532 O\n0.618372 0.462857 0.468532 O\n0.381628 0.537143 0.968532 O\n0.457958 0.782679 0.100118 O\n0.542042 0.217321 0.600118 O\n0.457958 0.717321 0.600118 O\n0.542042 0.282679 0.100118 O\n0.372950 0.587360 0.895939 O\n0.627050 0.412640 0.395939 O\n0.372950 0.912640 0.395939 O\n0.627050 0.087360 0.895939 O\n",
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"elements": [
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"volume": 1643.851353897579,
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"formula_full": "K16 Xe4 O60",
"formula_reduced": "K4XeO15",
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"energy": -343.65769995999995,
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},
{
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"structure_string": "Zn4 Fe4 O8\n1.0\n3.010882 0.000000 0.000000\n-1.416083 -8.064901 0.000000\n-1.373369 0.191167 -8.307525\nZn Fe O\n4 4 8\ndirect\n0.636778 0.081864 0.752389 Zn\n0.363222 0.918136 0.247611 Zn\n0.911045 0.740131 0.588762 Zn\n0.088955 0.259869 0.411238 Zn\n0.379734 0.237710 0.086396 Fe\n0.810884 0.416284 0.734592 Fe\n0.189116 0.583716 0.265408 Fe\n0.620266 0.762290 0.913604 Fe\n0.177763 0.736565 0.070106 O\n0.608027 0.401402 0.300763 O\n0.391973 0.598598 0.699237 O\n0.822237 0.263435 0.929894 O\n0.943620 0.092883 0.232530 O\n0.171140 0.237239 0.638433 O\n0.056380 0.907117 0.767470 O\n0.828860 0.762761 0.361567 O\n",
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"formula_full": "Zn4 Fe4 O8",
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"spacegroup": 2
},
{
"id": "mp-1225305",
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"structure_string": "Eu1 Pa1 O4\n1.0\n3.833221 0.000000 0.000000\n0.000000 3.833221 0.000000\n0.000000 0.000000 5.512759\nEu Pa O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Pa\n0.500000 0.000000 0.733277 O\n0.000000 0.500000 0.266723 O\n0.500000 0.000000 0.266723 O\n0.000000 0.500000 0.733277 O\n",
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{
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"structure_string": "Ho30 Si18 C2\n1.0\n7.288790 -12.624554 0.000000\n7.288790 12.624554 0.000000\n0.000000 0.000000 6.355475\nHo Si C\n30 18 2\ndirect\n0.074162 0.148324 0.769710 Ho\n0.074162 0.925838 0.769710 Ho\n0.851676 0.925838 0.769710 Ho\n0.925838 0.851676 0.269710 Ho\n0.925838 0.074162 0.269710 Ho\n0.148324 0.074162 0.269710 Ho\n0.251717 0.503435 0.239449 Ho\n0.251717 0.748283 0.239449 Ho\n0.496565 0.748283 0.239449 Ho\n0.748283 0.496565 0.739449 Ho\n0.748283 0.251717 0.739449 Ho\n0.503435 0.251717 0.739449 Ho\n0.415552 0.831104 0.761319 Ho\n0.415552 0.584448 0.761319 Ho\n0.168896 0.584448 0.761319 Ho\n0.584448 0.168896 0.261319 Ho\n0.584448 0.415552 0.261319 Ho\n0.831104 0.415552 0.261319 Ho\n0.012648 0.338327 0.503998 Ho\n0.325679 0.987352 0.503998 Ho\n0.661673 0.674321 0.503998 Ho\n0.325679 0.338327 0.503998 Ho\n0.661673 0.987352 0.503998 Ho\n0.012648 0.674321 0.503998 Ho\n0.987352 0.661673 0.003998 Ho\n0.674321 0.012648 0.003998 Ho\n0.338327 0.325679 0.003998 Ho\n0.674321 0.661673 0.003998 Ho\n0.338327 0.012648 0.003998 Ho\n0.987352 0.325679 0.003998 Ho\n0.136029 0.272058 0.234111 Si\n0.136029 0.863971 0.234111 Si\n0.727942 0.863971 0.234111 Si\n0.863971 0.727942 0.734111 Si\n0.863971 0.136029 0.734111 Si\n0.272058 0.136029 0.734111 Si\n0.201766 0.403532 0.783675 Si\n0.201766 0.798234 0.783675 Si\n0.596468 0.798234 0.783675 Si\n0.798234 0.596468 0.283675 Si\n0.798234 0.201766 0.283675 Si\n0.403532 0.201766 0.283675 Si\n0.465717 0.931435 0.243200 Si\n0.465717 0.534283 0.243200 Si\n0.068565 0.534283 0.243200 Si\n0.534283 0.068565 0.743200 Si\n0.534283 0.465717 0.743200 Si\n0.931435 0.465717 0.743200 Si\n0.000000 0.000000 0.016616 C\n0.000000 0.000000 0.516616 C\n",
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"spacegroup": 186
},
{
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"structure_string": "Sr6 In2 N6\n1.0\n7.848928 0.000013 0.000000\n-3.924454 6.797404 0.000000\n0.000000 0.000000 5.480959\nSr In N\n6 2 6\ndirect\n0.930488 0.651292 0.250000 Sr\n0.720813 0.069515 0.250000 Sr\n0.348701 0.279189 0.250000 Sr\n0.069512 0.348708 0.750000 Sr\n0.279187 0.930485 0.750000 Sr\n0.651299 0.720811 0.750000 Sr\n0.666662 0.333329 0.750000 In\n0.333338 0.666671 0.250000 In\n0.923055 0.619708 0.750000 N\n0.696655 0.076941 0.750000 N\n0.380282 0.303343 0.750000 N\n0.076945 0.380292 0.250000 N\n0.303345 0.923059 0.250000 N\n0.619718 0.696657 0.250000 N\n",
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