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{
"id": "mp-778700",
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"structure_string": "Li16 Fe8 F32\n1.0\n7.399649 0.000000 0.000000\n0.000000 8.910042 0.000000\n0.000000 0.000000 9.795523\nLi Fe F\n16 8 32\ndirect\n0.309755 0.252194 0.085479 Li\n0.710070 0.249984 0.101279 Li\n0.283971 0.920329 0.140219 Li\n0.766990 0.921400 0.162098 Li\n0.266990 0.421400 0.337902 Li\n0.783971 0.420329 0.359781 Li\n0.210070 0.749984 0.398721 Li\n0.809755 0.752194 0.414521 Li\n0.190245 0.252194 0.585479 Li\n0.789930 0.249984 0.601279 Li\n0.216029 0.920329 0.640219 Li\n0.733010 0.921400 0.662098 Li\n0.233010 0.421400 0.837902 Li\n0.716029 0.420329 0.859781 Li\n0.289930 0.749984 0.898721 Li\n0.690245 0.752194 0.914521 Li\n0.977267 0.579333 0.115894 Fe\n0.480381 0.638928 0.202150 Fe\n0.980381 0.138928 0.297850 Fe\n0.477267 0.079333 0.384106 Fe\n0.522733 0.579333 0.615894 Fe\n0.019619 0.638928 0.702150 Fe\n0.519619 0.138928 0.797850 Fe\n0.022733 0.079333 0.884106 Fe\n0.517421 0.188579 0.995848 F\n0.783822 0.435447 0.040515 F\n0.855534 0.768968 0.054666 F\n0.890554 0.095594 0.086874 F\n0.380114 0.428652 0.166818 F\n0.522725 0.910256 0.234468 F\n0.235546 0.110836 0.219204 F\n0.199036 0.719308 0.202283 F\n0.699036 0.219308 0.297717 F\n0.735546 0.610836 0.280796 F\n0.022725 0.410256 0.265532 F\n0.880114 0.928652 0.333182 F\n0.390554 0.595594 0.413126 F\n0.355534 0.268968 0.445334 F\n0.283822 0.935447 0.459485 F\n0.017421 0.688579 0.504152 F\n0.982579 0.188579 0.495848 F\n0.716178 0.435447 0.540515 F\n0.644466 0.768968 0.554666 F\n0.609446 0.095594 0.586874 F\n0.119886 0.428652 0.666818 F\n0.977275 0.910256 0.734468 F\n0.264454 0.110836 0.719204 F\n0.300964 0.719308 0.702283 F\n0.800964 0.219308 0.797717 F\n0.764454 0.610836 0.780796 F\n0.477275 0.410256 0.765532 F\n0.619886 0.928652 0.833182 F\n0.109446 0.595594 0.913126 F\n0.144466 0.268968 0.945334 F\n0.216178 0.935447 0.959485 F\n0.482579 0.688579 0.004152 F\n",
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"formula_full": "Li16 Fe8 F32",
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"energy": -319.17121593,
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"updated_at": "2021-11-28T01:37:39.491000Z",
"spacegroup": 33
},
{
"id": "mp-1218363",
"created_at": "2022-09-04T14:46:30.619949Z",
"structure_string": "Sr1 Ca1 Cu2 O4\n1.0\n-2.767594 2.767594 3.348639\n2.767594 -2.767594 3.348639\n2.767594 2.767594 -3.348639\nSr Ca Cu O\n1 1 2 4\ndirect\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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"formula_full": "Sr1 Ca1 Cu2 O4",
"formula_reduced": "SrCa(CuO2)2",
"formula_anonymous": "ABC2D4",
"energy": -48.35136951,
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},
{
"id": "mp-1179246",
"created_at": "2022-09-04T14:46:30.629590Z",
"structure_string": "Te4 S28 Cl8\n1.0\n7.626968 0.000000 0.000000\n0.000000 10.449502 0.000000\n0.000000 0.000000 17.236064\nTe S Cl\n4 28 8\ndirect\n0.750000 0.359395 0.571385 Te\n0.250000 0.140605 0.071385 Te\n0.250000 0.640605 0.428615 Te\n0.750000 0.859395 0.928615 Te\n0.886239 0.563849 0.191090 S\n0.886239 0.063849 0.308910 S\n0.488753 0.804465 0.472147 S\n0.750000 0.195820 0.241661 S\n0.599991 0.757068 0.570150 S\n0.386239 0.436151 0.808910 S\n0.988753 0.195535 0.527853 S\n0.599991 0.257068 0.929850 S\n0.250000 0.304180 0.741661 S\n0.900009 0.757068 0.570150 S\n0.099991 0.742932 0.070150 S\n0.400009 0.742932 0.070150 S\n0.099991 0.242932 0.429850 S\n0.900009 0.257068 0.929850 S\n0.011247 0.304465 0.027853 S\n0.113761 0.436151 0.808910 S\n0.386239 0.936151 0.691090 S\n0.613761 0.063849 0.308910 S\n0.250000 0.804180 0.758339 S\n0.613761 0.563849 0.191090 S\n0.113761 0.936151 0.691090 S\n0.511247 0.195535 0.527853 S\n0.750000 0.695820 0.258339 S\n0.488753 0.304465 0.027853 S\n0.400009 0.242932 0.429850 S\n0.011247 0.804465 0.472147 S\n0.988753 0.695535 0.972147 S\n0.511247 0.695535 0.972147 S\n0.250000 0.801567 0.317407 Cl\n0.750000 0.952560 0.058954 Cl\n0.250000 0.047440 0.941046 Cl\n0.750000 0.198433 0.682593 Cl\n0.750000 0.452560 0.441046 Cl\n0.250000 0.547440 0.558954 Cl\n0.750000 0.698433 0.817407 Cl\n0.250000 0.301567 0.182593 Cl\n",
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"elements": [
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],
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"density": 2.045143552129324,
"density_atomic": 0.0291188604849747,
"volume": 1373.6801280613283,
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"formula_full": "Te4 S28 Cl8",
"formula_reduced": "TeS7Cl2",
"formula_anonymous": "AB2C7",
"energy": -159.73729569,
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"updated_at": "2021-11-28T01:37:31.535000Z",
"spacegroup": 62
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{
"id": "mp-754956",
"created_at": "2022-09-04T14:46:30.631511Z",
"structure_string": "Li3 Ni4 Sb1 O8\n1.0\n3.026783 5.136199 0.000000\n-3.026783 5.136199 0.000000\n0.000000 3.527163 4.922743\nLi Ni Sb O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Sb\n0.739107 0.739107 0.756501 O\n0.264161 0.737622 0.235587 O\n0.737622 0.264161 0.235587 O\n0.260893 0.260893 0.243499 O\n0.250119 0.250119 0.733662 O\n0.735839 0.262378 0.764413 O\n0.262378 0.735839 0.764413 O\n0.749881 0.749881 0.266338 O\n",
"nsites": 16,
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"density": 5.482550332621958,
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"volume": 153.0594988400798,
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"formula_full": "Li3 Ni4 Sb1 O8",
"formula_reduced": "Li3Ni4SbO8",
"formula_anonymous": "AB3C4D8",
"energy": -99.68564672,
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"spacegroup": 12
},
{
"id": "mp-6412",
"created_at": "2022-09-04T14:46:30.653875Z",
"structure_string": "Li4 Cu2 P4 O14\n1.0\n2.505278 7.750743 0.000000\n-2.505278 7.750743 0.000000\n0.000000 3.795688 7.921063\nLi Cu P O\n4 2 4 14\ndirect\n0.664186 0.958038 0.052409 Li\n0.041962 0.335814 0.447591 Li\n0.958038 0.664186 0.552409 Li\n0.335814 0.041962 0.947591 Li\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.540766 0.255806 0.316764 P\n0.744194 0.459234 0.183237 P\n0.255806 0.540766 0.816763 P\n0.459234 0.744194 0.683237 P\n0.881084 0.326189 0.340152 O\n0.118916 0.673811 0.659848 O\n0.952044 0.247074 0.056302 O\n0.752926 0.047956 0.443698 O\n0.326189 0.881084 0.840152 O\n0.247074 0.952044 0.556302 O\n0.742841 0.616101 0.606898 O\n0.383899 0.257159 0.893102 O\n0.257159 0.383899 0.393102 O\n0.616101 0.742841 0.106898 O\n0.517712 0.482288 0.750000 O\n0.482288 0.517712 0.250000 O\n0.047956 0.752926 0.943698 O\n0.673811 0.118916 0.159848 O\n",
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],
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"density": 2.713826639065969,
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"volume": 307.6186943677646,
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"formula_full": "Li4 Cu2 P4 O14",
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"energy": -165.58922606,
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{
"id": "mp-1077556",
"created_at": "2022-09-04T14:46:30.664811Z",
"structure_string": "Tb2 Sn2 Ge2\n1.0\n2.137851 -8.205945 0.000000\n2.137851 8.205945 0.000000\n0.000000 0.000000 4.109686\nTb Sn Ge\n2 2 2\ndirect\n0.905610 0.094390 0.750000 Tb\n0.094390 0.905610 0.250000 Tb\n0.255063 0.744937 0.750000 Sn\n0.744937 0.255063 0.250000 Sn\n0.552911 0.447089 0.750000 Ge\n0.447089 0.552911 0.250000 Ge\n",
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{
"id": "mp-1100752",
"created_at": "2022-09-04T14:46:30.670092Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.443950 2.585883 0.000000\n-1.443950 2.585883 0.000000\n0.000000 0.987173 38.829206\nLi Mn Co O\n9 2 5 16\ndirect\n0.819544 0.819544 0.558077 Li\n0.180456 0.180456 0.441923 Li\n0.563836 0.563836 0.310983 Li\n0.938373 0.938373 0.186785 Li\n0.312519 0.312519 0.062363 Li\n0.687481 0.687481 0.937637 Li\n0.061627 0.061627 0.813215 Li\n0.436164 0.436164 0.689017 Li\n0.500000 0.500000 0.500000 Li\n0.127047 0.127047 0.625222 Mn\n0.872953 0.872953 0.374778 Mn\n0.249900 0.249900 0.249774 Co\n0.625713 0.625713 0.125039 Co\n0.000000 0.000000 0.000000 Co\n0.374287 0.374287 0.874961 Co\n0.750100 0.750100 0.750226 Co\n0.486367 0.486367 0.597697 O\n0.843756 0.843756 0.468037 O\n0.236210 0.236210 0.345272 O\n0.595658 0.595658 0.221751 O\n0.967569 0.967569 0.096482 O\n0.341511 0.341511 0.970891 O\n0.717103 0.717103 0.845581 O\n0.095355 0.095355 0.721371 O\n0.156244 0.156244 0.531963 O\n0.513633 0.513633 0.402303 O\n0.904645 0.904645 0.278629 O\n0.282897 0.282897 0.154419 O\n0.658489 0.658489 0.029109 O\n0.032431 0.032431 0.903518 O\n0.404342 0.404342 0.778249 O\n0.763790 0.763790 0.654728 O\n",
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{
"id": "mp-758059",
"created_at": "2022-09-04T14:46:30.592769Z",
"structure_string": "Ba7 Pb17 O24\n1.0\n19.089011 0.000000 0.000000\n0.000000 7.934260 0.000000\n0.000000 3.878579 7.025090\nBa Pb O\n7 17 24\ndirect\n0.000000 0.332796 0.365304 Ba\n0.333800 0.335634 0.332048 Ba\n0.666200 0.335634 0.332048 Ba\n0.500000 0.666419 0.666970 Ba\n0.830928 0.666875 0.658432 Ba\n0.169072 0.666875 0.658432 Ba\n0.000000 0.333931 0.872666 Ba\n0.500000 0.654736 0.161454 Pb\n0.165547 0.651240 0.157035 Pb\n0.834453 0.651240 0.157035 Pb\n0.500000 0.160197 0.183434 Pb\n0.829760 0.163209 0.178684 Pb\n0.170240 0.163209 0.178684 Pb\n0.500000 0.182820 0.648119 Pb\n0.830395 0.185725 0.647327 Pb\n0.169605 0.185725 0.647327 Pb\n0.334911 0.831024 0.349240 Pb\n0.665089 0.831024 0.349240 Pb\n0.000000 0.831041 0.355607 Pb\n0.333476 0.818010 0.839030 Pb\n0.000000 0.810694 0.853643 Pb\n0.666524 0.818010 0.839030 Pb\n0.665625 0.348791 0.815542 Pb\n0.334375 0.348791 0.815542 Pb\n0.416436 0.602487 0.999301 O\n0.750434 0.604723 0.993372 O\n0.081056 0.584324 0.003404 O\n0.249566 0.604723 0.993372 O\n0.583564 0.602487 0.999301 O\n0.918944 0.584324 0.003404 O\n0.173234 0.334708 0.328992 O\n0.826766 0.334708 0.328992 O\n0.500000 0.335680 0.330891 O\n0.918497 0.020073 0.373031 O\n0.249787 0.993907 0.396171 O\n0.416917 0.001244 0.396510 O\n0.750213 0.993907 0.396171 O\n0.583083 0.001244 0.396510 O\n0.081503 0.020073 0.373031 O\n0.334218 0.669446 0.665623 O\n0.000000 0.689852 0.661785 O\n0.665782 0.669446 0.665623 O\n0.582430 0.397602 0.603514 O\n0.253047 0.400629 0.598734 O\n0.417570 0.397602 0.603514 O\n0.912105 0.391265 0.614072 O\n0.087895 0.391265 0.614072 O\n0.746953 0.400629 0.598734 O\n",
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"formula_full": "Ba7 Pb17 O24",
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{
"id": "mp-1236052",
"created_at": "2022-09-04T14:46:30.597304Z",
"structure_string": "Li1 Co5 Sb1 O8\n1.0\n5.331232 -0.040563 2.966275\n1.742963 5.208416 2.966368\n-0.000026 0.000092 5.932592\nLi Co Sb O\n1 5 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.106263 0.068112 0.162821 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.893737 0.931888 0.837179 Co\n0.000000 0.500000 0.500000 Sb\n0.225174 0.269700 0.262047 O\n0.256941 0.698748 0.272145 O\n0.225178 0.269705 0.743091 O\n0.723085 0.252764 0.262084 O\n0.276915 0.747236 0.737916 O\n0.743059 0.301252 0.727855 O\n0.774822 0.730295 0.256909 O\n0.774826 0.730300 0.737953 O\n",
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"elements": [
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