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{
"id": "mp-863409",
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"structure_string": "Li4 Fe1 Co3 P4 O16\n1.0\n6.008859 0.000000 0.000000\n0.000000 4.763696 0.000000\n0.000000 0.003903 10.327238\nLi Fe Co P O\n4 1 3 4 16\ndirect\n0.250223 0.000971 0.998930 Li\n0.749777 0.000971 0.998930 Li\n0.749379 0.499684 0.500885 Li\n0.250621 0.499684 0.500885 Li\n0.000000 0.972865 0.280245 Fe\n0.500000 0.021738 0.719445 Co\n0.500000 0.478385 0.218784 Co\n0.000000 0.521919 0.780363 Co\n0.000000 0.084008 0.595416 P\n0.000000 0.415335 0.094732 P\n0.500000 0.583903 0.904697 P\n0.500000 0.916046 0.405785 P\n0.000000 0.206838 0.456175 O\n0.205055 0.221427 0.666479 O\n0.794945 0.221427 0.666479 O\n0.500000 0.239082 0.401876 O\n0.500000 0.261866 0.901688 O\n0.206026 0.279420 0.165358 O\n0.793974 0.279420 0.165358 O\n0.000000 0.294768 0.954699 O\n0.500000 0.705262 0.045022 O\n0.704544 0.721974 0.833662 O\n0.295456 0.721974 0.833662 O\n0.000000 0.737104 0.097516 O\n0.000000 0.761460 0.598362 O\n0.703157 0.778266 0.334403 O\n0.296843 0.778266 0.334403 O\n0.500000 0.795942 0.545762 O\n",
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{
"id": "mp-1175179",
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.931935 0.000000 0.000000\n0.000000 5.952833 0.000000\n0.000000 2.806378 12.601686\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.186946 0.649647 Li\n0.500000 0.004300 0.493184 Li\n0.000000 0.815539 0.346057 Li\n0.500000 0.658688 0.175563 Li\n0.000000 0.494803 0.008146 Li\n0.500000 0.340872 0.825639 Li\n0.500000 0.499791 0.496797 Li\n0.000000 0.002146 0.002417 Mn\n0.500000 0.831423 0.830931 Mn\n0.000000 0.661781 0.648386 Co\n0.000000 0.344866 0.346167 Co\n0.500000 0.167412 0.180990 Co\n0.000000 0.750994 0.508736 O\n0.500000 0.571329 0.330209 O\n0.000000 0.399427 0.166583 O\n0.500000 0.224666 0.998595 O\n0.000000 0.052117 0.842571 O\n0.500000 0.896966 0.683289 O\n0.000000 0.614272 0.837579 O\n0.500000 0.431486 0.671962 O\n0.000000 0.250333 0.488113 O\n0.500000 0.087010 0.324846 O\n0.000000 0.935600 0.151047 O\n0.500000 0.777235 0.992546 O\n",
"nsites": 24,
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"elements": [
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"density_atomic": 0.10912004860197633,
"volume": 219.9412510119183,
"volume_molar": 5.518821552184435,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.60380881,
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"spacegroup": 6
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{
"id": "mp-759503",
"created_at": "2022-09-04T14:42:45.309909Z",
"structure_string": "Fe12 O12 F12\n1.0\n3.087605 0.000000 0.000000\n0.000000 9.554470 0.000000\n0.000000 0.079097 14.262076\nFe O F\n12 12 12\ndirect\n0.000000 0.998981 0.985733 Fe\n0.000000 0.500249 0.997028 Fe\n0.500000 0.219030 0.827829 Fe\n0.500000 0.743272 0.848705 Fe\n0.000000 0.005473 0.658987 Fe\n0.000000 0.497120 0.656327 Fe\n0.500000 0.749575 0.520002 Fe\n0.500000 0.250240 0.515868 Fe\n0.000000 0.994129 0.326824 Fe\n0.000000 0.496716 0.322675 Fe\n0.500000 0.277852 0.159913 Fe\n0.500000 0.750875 0.182753 Fe\n0.500000 0.899844 0.938032 O\n0.000000 0.158130 0.901563 O\n0.000000 0.643897 0.902390 O\n0.500000 0.091750 0.729375 O\n0.500000 0.405154 0.604328 O\n0.500000 0.902223 0.602548 O\n0.000000 0.152350 0.556480 O\n0.000000 0.651007 0.565751 O\n0.500000 0.400548 0.268475 O\n0.500000 0.911826 0.267886 O\n0.000000 0.655930 0.232333 O\n0.000000 0.354464 0.095093 O\n0.500000 0.405583 0.932840 F\n0.000000 0.350974 0.770049 F\n0.000000 0.833732 0.773009 F\n0.500000 0.595262 0.735945 F\n0.000000 0.351568 0.432879 F\n0.000000 0.851660 0.433065 F\n0.500000 0.101931 0.391507 F\n0.500000 0.596486 0.397893 F\n0.000000 0.157618 0.228579 F\n0.000000 0.847935 0.103688 F\n0.500000 0.096506 0.069231 F\n0.500000 0.600105 0.064416 F\n",
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"density": 4.302390119608997,
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"volume": 420.73736534174986,
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"formula_full": "Fe12 O12 F12",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -257.20019482,
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"updated_at": "2021-11-28T01:35:58.028000Z",
"spacegroup": 6
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{
"id": "mp-1217163",
"created_at": "2022-09-04T14:42:45.666279Z",
"structure_string": "Ti5 S8\n1.0\n3.413790 0.000000 0.000000\n0.000000 5.943350 0.000000\n0.000000 1.751720 11.759614\nTi S\n5 8\ndirect\n0.000000 0.012488 0.999219 Ti\n0.500000 0.492826 0.999249 Ti\n0.000000 0.496704 0.495892 Ti\n0.500000 0.992092 0.502989 Ti\n0.500000 0.414609 0.264533 Ti\n0.500000 0.299487 0.615742 S\n0.000000 0.794610 0.621266 S\n0.500000 0.714773 0.373319 S\n0.000000 0.193830 0.371866 S\n0.000000 0.628160 0.130413 S\n0.500000 0.132475 0.126985 S\n0.000000 0.370810 0.877837 S\n0.500000 0.868556 0.886430 S\n",
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"elements": [
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"volume": 238.59491015820453,
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"formula_full": "Ti5 S8",
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"formula_anonymous": "A5B8",
"energy": -94.24360146,
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"updated_at": "2021-11-28T01:36:06.996000Z",
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},
{
"id": "mp-1235393",
"created_at": "2022-09-04T14:42:46.431202Z",
"structure_string": "Sr2 Li1 V2 Si4 O14\n1.0\n5.325404 0.000000 -1.430534\n0.000000 7.138002 0.000000\n0.533520 0.000000 7.615365\nSr Li V Si O\n2 1 2 4 14\ndirect\n0.085343 0.750000 0.367509 Sr\n0.925081 0.250000 0.666793 Sr\n0.437872 0.250000 0.445363 Li\n0.942989 0.750000 0.793731 V\n0.010709 0.250000 0.203556 V\n0.445687 0.478601 0.785793 Si\n0.532711 0.522359 0.213293 Si\n0.532711 0.977641 0.213293 Si\n0.445687 0.021399 0.785793 Si\n0.543529 0.750000 0.254529 O\n0.428268 0.250000 0.710038 O\n0.495488 0.484353 0.000497 O\n0.495488 0.015648 0.000497 O\n0.681729 0.558413 0.710501 O\n0.798382 0.441853 0.316152 O\n0.299673 0.053798 0.296114 O\n0.173514 0.936311 0.698018 O\n0.006079 0.250000 0.970890 O\n0.003261 0.750000 0.013523 O\n0.798382 0.058147 0.316152 O\n0.681729 0.941587 0.710501 O\n0.173514 0.563689 0.698018 O\n0.299673 0.446202 0.296114 O\n",
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"elements": [
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"formula_full": "Sr2 Li1 V2 Si4 O14",
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"energy": -183.0687794,
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"spacegroup": 6
},
{
"id": "mp-1217251",
"created_at": "2022-09-04T14:42:46.704415Z",
"structure_string": "Ti20 Sb9 Se3\n1.0\n-0.005596 0.000000 -6.982649\n0.000000 -8.287167 0.000000\n-10.194350 0.000000 -0.008070\nTi Sb Se\n20 9 3\ndirect\n0.833560 0.750000 0.226165 Ti\n0.652851 0.750000 0.711627 Ti\n0.149770 0.250000 0.787845 Ti\n0.348375 0.250000 0.291044 Ti\n0.328121 0.750000 0.273394 Ti\n0.181913 0.750000 0.760091 Ti\n0.668030 0.250000 0.723892 Ti\n0.832981 0.250000 0.226379 Ti\n0.690068 0.948477 0.444197 Ti\n0.801825 0.541446 0.943014 Ti\n0.308130 0.447764 0.554054 Ti\n0.195613 0.066808 0.056638 Ti\n0.308130 0.052236 0.554054 Ti\n0.195613 0.433192 0.056638 Ti\n0.690068 0.551523 0.444197 Ti\n0.801825 0.958554 0.943014 Ti\n0.030408 0.750000 0.495828 Ti\n0.485266 0.750000 0.993723 Ti\n0.969543 0.250000 0.504016 Ti\n0.532383 0.250000 0.001358 Ti\n0.569840 0.507097 0.176969 Sb\n0.928356 0.990594 0.675914 Sb\n0.427105 0.011047 0.822529 Sb\n0.071483 0.489691 0.324866 Sb\n0.427105 0.488953 0.822529 Sb\n0.071483 0.010309 0.324866 Sb\n0.569840 0.992903 0.176969 Sb\n0.928356 0.509406 0.675914 Sb\n0.086851 0.750000 0.023781 Sb\n0.416568 0.750000 0.520823 Se\n0.916019 0.250000 0.981462 Se\n0.582522 0.250000 0.482207 Se\n",
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"formula_full": "Ti20 Sb9 Se3",
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{
"id": "mp-753744",
"created_at": "2022-09-04T14:42:46.837676Z",
"structure_string": "Li4 Mn1 Cu3 P4 O16\n1.0\n6.158634 0.000000 0.000000\n0.000000 4.768391 0.000000\n0.000000 0.161878 10.075495\nLi Mn Cu P O\n4 1 3 4 16\ndirect\n0.250104 0.002317 0.006991 Li\n0.749896 0.002317 0.006991 Li\n0.751437 0.498871 0.495750 Li\n0.248563 0.498871 0.495750 Li\n0.000000 0.029781 0.718564 Mn\n0.500000 0.946760 0.286605 Cu\n0.500000 0.558116 0.787684 Cu\n0.000000 0.447038 0.214132 Cu\n0.000000 0.914997 0.398793 P\n0.000000 0.578350 0.910337 P\n0.500000 0.424751 0.095863 P\n0.500000 0.082970 0.594800 P\n0.000000 0.795308 0.543876 O\n0.202870 0.782144 0.331056 O\n0.797130 0.782144 0.331056 O\n0.500000 0.758227 0.606997 O\n0.500000 0.749447 0.102857 O\n0.199133 0.719906 0.838259 O\n0.800867 0.719906 0.838259 O\n0.000000 0.694048 0.054866 O\n0.500000 0.319969 0.948904 O\n0.701676 0.284948 0.163245 O\n0.298324 0.284948 0.163245 O\n0.000000 0.258068 0.906578 O\n0.000000 0.240090 0.393793 O\n0.703448 0.219831 0.659311 O\n0.296552 0.219831 0.659311 O\n0.500000 0.186044 0.446132 O\n",
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"density": 3.6659756507517627,
"density_atomic": 0.0946314260238606,
"volume": 295.8847940528764,
"volume_molar": 6.363785280464401,
"formula_full": "Li4 Mn1 Cu3 P4 O16",
"formula_reduced": "Li4MnCu3(PO4)4",
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{
"id": "mp-757423",
"created_at": "2022-09-04T14:42:47.149494Z",
"structure_string": "Li4 V1 Ni3 P4 O16\n1.0\n5.982063 0.000000 0.000000\n0.000000 4.742148 0.000000\n0.000000 0.025821 10.221881\nLi V Ni P O\n4 1 3 4 16\ndirect\n0.251376 0.999139 0.003003 Li\n0.748624 0.999139 0.003003 Li\n0.749436 0.500323 0.497831 Li\n0.250564 0.500323 0.497831 Li\n0.000000 0.019892 0.725131 V\n0.500000 0.981290 0.275960 Ni\n0.500000 0.519579 0.776502 Ni\n0.000000 0.480075 0.223971 Ni\n0.000000 0.914637 0.403326 P\n0.000000 0.584545 0.908158 P\n0.500000 0.416641 0.094398 P\n0.500000 0.086030 0.593228 P\n0.000000 0.793914 0.544300 O\n0.206470 0.774658 0.332696 O\n0.793530 0.774658 0.332696 O\n0.500000 0.760802 0.600489 O\n0.500000 0.740150 0.100182 O\n0.207925 0.721968 0.837276 O\n0.792075 0.721968 0.837276 O\n0.000000 0.702433 0.049636 O\n0.500000 0.299953 0.952031 O\n0.705710 0.275127 0.165461 O\n0.294290 0.275127 0.165461 O\n0.000000 0.261948 0.904624 O\n0.000000 0.238489 0.398407 O\n0.703268 0.228531 0.663508 O\n0.296732 0.228531 0.663508 O\n0.500000 0.200129 0.450112 O\n",
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{
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"structure_string": "Li4 Fe1 Cu3 P4 O16\n1.0\n6.105861 0.000000 0.000000\n0.000000 4.765324 0.000000\n0.000000 0.102219 10.078570\nLi Fe Cu P O\n4 1 3 4 16\ndirect\n0.256908 0.000931 0.009031 Li\n0.743092 0.000931 0.009031 Li\n0.745898 0.496851 0.492787 Li\n0.254102 0.496851 0.492787 Li\n0.000000 0.018962 0.718878 Fe\n0.500000 0.958277 0.285232 Cu\n0.500000 0.554933 0.785909 Cu\n0.000000 0.449963 0.215997 Cu\n0.000000 0.917885 0.403614 P\n0.000000 0.587023 0.904743 P\n0.500000 0.422529 0.094998 P\n0.500000 0.074940 0.596044 P\n0.000000 0.802227 0.551909 O\n0.203805 0.782256 0.337882 O\n0.796195 0.782256 0.337882 O\n0.500000 0.751466 0.600897 O\n0.500000 0.746159 0.098457 O\n0.196568 0.735341 0.831088 O\n0.803432 0.735341 0.831088 O\n0.000000 0.694125 0.048667 O\n0.500000 0.311824 0.949028 O\n0.703289 0.284194 0.163169 O\n0.296711 0.284194 0.163169 O\n0.000000 0.265800 0.892300 O\n0.000000 0.241494 0.401312 O\n0.709428 0.201108 0.665314 O\n0.290572 0.201108 0.665314 O\n0.500000 0.201030 0.453475 O\n",
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"volume": 293.25016425622863,
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"formula_full": "Li4 Fe1 Cu3 P4 O16",
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{
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