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{
"id": "mp-759401",
"created_at": "2022-09-04T14:40:19.664601Z",
"structure_string": "Li16 Fe16 Si16 O64\n1.0\n4.986791 8.880736 0.000000\n-4.986791 8.880736 0.000000\n0.000000 2.501935 16.205980\nLi Fe Si O\n16 16 16 64\ndirect\n0.204765 0.806958 0.003009 Li\n0.806958 0.204765 0.503009 Li\n0.702550 0.576669 0.253035 Li\n0.263807 0.075908 0.251124 Li\n0.139855 0.307192 0.001211 Li\n0.576669 0.702550 0.753035 Li\n0.706283 0.805634 0.003873 Li\n0.075908 0.263807 0.751124 Li\n0.307192 0.139855 0.501211 Li\n0.805634 0.706283 0.503873 Li\n0.204252 0.567325 0.252154 Li\n0.764729 0.083541 0.254195 Li\n0.639866 0.306814 0.002115 Li\n0.567325 0.204252 0.752154 Li\n0.083541 0.764729 0.754195 Li\n0.306814 0.639866 0.502115 Li\n0.878755 0.271720 0.128247 Fe\n0.446276 0.773190 0.128226 Fe\n0.271720 0.878755 0.628247 Fe\n0.773190 0.446276 0.628226 Fe\n0.004291 0.321031 0.377918 Fe\n0.508426 0.881384 0.379296 Fe\n0.321031 0.004291 0.877918 Fe\n0.881384 0.508426 0.879296 Fe\n0.376636 0.275164 0.127250 Fe\n0.947274 0.770822 0.129741 Fe\n0.275164 0.376636 0.627250 Fe\n0.770822 0.947274 0.629741 Fe\n0.008432 0.820909 0.378891 Fe\n0.503706 0.382693 0.379327 Fe\n0.820909 0.008432 0.878891 Fe\n0.382693 0.503706 0.879327 Fe\n0.102057 0.916658 0.190723 Si\n0.916658 0.102057 0.690723 Si\n0.166516 0.980729 0.439923 Si\n0.664518 0.538235 0.441521 Si\n0.980729 0.166516 0.939923 Si\n0.538235 0.664518 0.941521 Si\n0.040774 0.419278 0.188557 Si\n0.603207 0.921011 0.190352 Si\n0.419278 0.040774 0.688557 Si\n0.921011 0.603207 0.690352 Si\n0.164088 0.479804 0.439997 Si\n0.665761 0.039808 0.442102 Si\n0.479804 0.164088 0.939997 Si\n0.039808 0.665761 0.942102 Si\n0.542451 0.421777 0.188664 Si\n0.421777 0.542451 0.688664 Si\n0.671562 0.335228 0.112415 O\n0.950718 0.090058 0.201434 O\n0.522549 0.589539 0.198866 O\n0.418550 0.742533 0.022163 O\n0.335228 0.671562 0.612415 O\n0.505446 0.546245 0.423215 O\n0.985618 0.237965 0.023242 O\n0.258421 0.928101 0.178639 O\n0.090058 0.950718 0.701434 O\n0.001432 0.141105 0.424482 O\n0.589539 0.522549 0.698866 O\n0.742533 0.418550 0.522163 O\n0.546245 0.505446 0.923215 O\n0.793366 0.471013 0.362199 O\n0.295261 0.967775 0.363857 O\n0.876309 0.437796 0.171866 O\n0.237965 0.985618 0.523242 O\n0.928101 0.258421 0.678639 O\n0.141105 0.001432 0.924482 O\n0.625708 0.711901 0.455498 O\n0.592831 0.839154 0.112740 O\n0.108169 0.299240 0.270966 O\n0.605254 0.810545 0.273992 O\n0.471013 0.793366 0.862199 O\n0.967775 0.295261 0.863857 O\n0.437796 0.876309 0.671866 O\n0.169646 0.339196 0.110892 O\n0.448811 0.092880 0.199475 O\n0.131182 0.336978 0.448702 O\n0.711901 0.625708 0.955498 O\n0.839154 0.592831 0.612740 O\n0.299240 0.108169 0.770966 O\n0.810545 0.605254 0.773992 O\n0.021633 0.585961 0.201028 O\n0.920369 0.740027 0.023461 O\n0.339196 0.169646 0.610892 O\n0.508644 0.045830 0.422258 O\n0.482754 0.240207 0.021945 O\n0.759539 0.932346 0.177154 O\n0.092880 0.448811 0.699475 O\n0.336978 0.131182 0.948702 O\n0.001055 0.643022 0.425320 O\n0.585961 0.021633 0.701028 O\n0.740027 0.920369 0.523461 O\n0.045830 0.508644 0.922258 O\n0.291335 0.464213 0.362266 O\n0.799142 0.973987 0.364748 O\n0.240207 0.482754 0.521945 O\n0.379161 0.437341 0.172211 O\n0.932346 0.759539 0.677154 O\n0.643022 0.001055 0.925320 O\n0.623742 0.214625 0.455804 O\n0.090431 0.841082 0.110624 O\n0.103689 0.798059 0.270152 O\n0.608512 0.312822 0.274575 O\n0.464213 0.291335 0.862266 O\n0.973987 0.799142 0.864748 O\n0.437341 0.379161 0.672211 O\n0.214625 0.623742 0.955804 O\n0.137723 0.835179 0.447987 O\n0.841082 0.090431 0.610624 O\n0.798059 0.103689 0.770152 O\n0.312822 0.608512 0.774575 O\n0.835179 0.137723 0.947987 O\n",
"nsites": 112,
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"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.866542819423644,
"density_atomic": 0.07802658536384244,
"volume": 1435.4081942422263,
"volume_molar": 7.718062673021525,
"formula_full": "Li16 Fe16 Si16 O64",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -852.31669999,
"energy_per_atom": -7.609970535625,
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"energy_uncorrected": -772.25269999,
"band_gap": 2.9640000000000004,
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"updated_at": "2021-11-28T01:34:51.159000Z",
"spacegroup": 9
},
{
"id": "mp-7260",
"created_at": "2022-09-04T14:40:19.654975Z",
"structure_string": "P8 S10\n1.0\n12.257145 0.000000 0.000000\n0.000000 6.792241 0.000000\n0.000000 3.271570 6.372273\nP S\n8 10\ndirect\n0.750000 0.289027 0.641219 P\n0.250000 0.710973 0.358781 P\n0.750000 0.855620 0.228118 P\n0.250000 0.144380 0.771882 P\n0.845371 0.427959 0.153286 P\n0.345371 0.572041 0.846714 P\n0.154629 0.572041 0.846714 P\n0.654629 0.427959 0.153286 P\n0.750000 0.634550 0.557678 S\n0.250000 0.365450 0.442322 S\n0.880234 0.758858 0.090933 S\n0.380234 0.241142 0.909067 S\n0.119766 0.241142 0.909067 S\n0.619766 0.758858 0.090933 S\n0.880225 0.230753 0.476049 S\n0.380225 0.769247 0.523951 S\n0.119775 0.769247 0.523951 S\n0.619775 0.230753 0.476049 S\n",
"nsites": 18,
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"elements": [
"P",
"S"
],
"chemical_system": "P-S",
"density": 1.7792501754197054,
"density_atomic": 0.033929364147463295,
"volume": 530.5139206785211,
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"formula_full": "P8 S10",
"formula_reduced": "P4S5",
"formula_anonymous": "A4B5",
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"updated_at": "2021-11-28T01:34:50.336000Z",
"spacegroup": 11
},
{
"id": "mp-1335638",
"created_at": "2022-09-04T14:40:19.654037Z",
"structure_string": "Sr2 Ca2 Sn2 P4 O16\n1.0\n5.718340 0.000000 0.000000\n-0.809092 6.878543 0.000000\n-1.895279 -3.551554 9.557221\nSr Ca Sn P O\n2 2 2 4 16\ndirect\n0.263837 0.743431 0.045252 Sr\n0.736163 0.256569 0.954748 Sr\n0.034861 0.755410 0.666369 Ca\n0.965139 0.244590 0.333631 Ca\n0.634164 0.244981 0.591272 Sn\n0.365836 0.755019 0.408728 Sn\n0.356763 0.194881 0.203411 P\n0.643237 0.805119 0.796589 P\n0.816731 0.752132 0.274179 P\n0.183269 0.247868 0.725821 P\n0.861877 0.663912 0.882547 O\n0.596975 0.288778 0.163827 O\n0.693154 0.024561 0.810900 O\n0.977656 0.400473 0.702148 O\n0.403025 0.711222 0.836173 O\n0.088493 0.132099 0.614557 O\n0.911507 0.867901 0.385443 O\n0.239128 0.103655 0.877237 O\n0.306846 0.975439 0.189100 O\n0.760872 0.896345 0.122763 O\n0.138123 0.336088 0.117453 O\n0.365657 0.155459 0.360936 O\n0.634343 0.844541 0.639064 O\n0.585003 0.619278 0.305798 O\n0.022344 0.599527 0.297852 O\n0.414997 0.380722 0.694202 O\n",
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"elements": [
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"volume": 375.92227408918626,
"volume_molar": 8.707141728401464,
"formula_full": "Sr2 Ca2 Sn2 P4 O16",
"formula_reduced": "SrCaSn(PO4)2",
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"energy": -141.94554897,
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{
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"structure_string": "W4 O8\n1.0\n-5.324249 5.324249 1.651106\n5.324249 -5.324249 1.651106\n5.324249 5.324249 -1.651106\nW O\n4 8\ndirect\n0.653419 0.838388 0.491808 W\n0.161612 0.653419 0.815031 W\n0.838388 0.346581 0.184969 W\n0.346581 0.161612 0.508192 W\n0.836805 0.537315 0.374120 O\n0.462685 0.836805 0.299490 O\n0.537315 0.163195 0.700510 O\n0.163195 0.462685 0.625879 O\n0.158822 0.212676 0.371498 O\n0.787324 0.158822 0.946147 O\n0.841178 0.787324 0.628502 O\n0.212676 0.841178 0.053853 O\n",
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"elements": [
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"O"
],
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"density": 7.657498909970382,
"density_atomic": 0.0640958015722721,
"volume": 187.21975083608615,
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"formula_full": "W4 O8",
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"energy": -114.5857883,
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"spacegroup": 87
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{
"id": "mp-1096754",
"created_at": "2022-09-04T14:40:19.646525Z",
"structure_string": "Tc2 Ge1 As1\n1.0\n-4.709378 5.138859 7.268583\n4.709378 -5.138859 7.268583\n4.709378 5.138859 -7.268583\nTc Ge As\n2 1 1\ndirect\n0.000000 0.252345 0.252345 Tc\n0.000000 0.747655 0.747655 Tc\n0.000000 0.000000 0.000000 Ge\n0.000000 0.500000 0.500000 As\n",
"nsites": 4,
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{
"id": "mp-779353",
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"structure_string": "Li3 Fe5 O1 F11\n1.0\n5.303944 0.008238 -0.035107\n-2.680744 1.527428 4.828773\n2.608643 -7.688900 4.807423\nLi Fe O F\n3 5 1 11\ndirect\n0.166702 0.374534 0.057213 Li\n0.143981 0.872457 0.577910 Li\n0.871728 0.646523 0.926349 Li\n0.353979 0.874191 0.170321 Fe\n0.330465 0.363192 0.668216 Fe\n0.621046 0.604320 0.330056 Fe\n0.880841 0.138601 0.427752 Fe\n0.654634 0.133489 0.829226 Fe\n0.253563 0.277545 0.477596 O\n0.048019 0.536922 0.728770 F\n0.042780 0.020126 0.216519 F\n0.472483 0.897658 0.369692 F\n0.551386 0.621678 0.121096 F\n0.249433 0.773740 0.971521 F\n0.745892 0.220234 0.034867 F\n0.755551 0.723673 0.529053 F\n0.428883 0.354414 0.867046 F\n0.552405 0.115364 0.628245 F\n0.958035 0.487848 0.274795 F\n0.918194 0.963491 0.793757 F\n",
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"spacegroup": 1
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{
"id": "mp-1207116",
"created_at": "2022-09-04T14:40:19.638390Z",
"structure_string": "Sr2 Pr1 Ta1 O6\n1.0\n0.000000 4.317314 4.317314\n4.317314 0.000000 4.317314\n4.317314 4.317314 0.000000\nSr Pr Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ta\n0.768696 0.231304 0.231304 O\n0.231304 0.768696 0.768696 O\n0.231304 0.768696 0.231304 O\n0.768696 0.231304 0.768696 O\n0.231304 0.231304 0.768696 O\n0.768696 0.768696 0.231304 O\n",
"nsites": 10,
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],
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"volume": 160.9425597251715,
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"formula_full": "Sr2 Pr1 Ta1 O6",
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"formula_anonymous": "ABC2D6",
"energy": -83.50645830000002,
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{
"id": "mp-1246960",
"created_at": "2022-09-04T14:40:19.637462Z",
"structure_string": "Hf1 Mn1 N2\n1.0\n3.153301 -0.000153 -0.004175\n1.575782 4.668683 0.018149\n-0.006123 13.465007 2.733224\nHf Mn N\n1 1 2\ndirect\n0.000000 0.999976 0.499999 Hf\n0.000000 0.999974 0.999996 Mn\n0.000000 0.000130 0.256665 N\n0.000000 0.999819 0.743339 N\n",
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"formula_full": "Hf1 Mn1 N2",
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{
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{
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{
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}