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{
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{
"id": "mp-752772",
"created_at": "2022-09-04T14:43:09.510248Z",
"structure_string": "Co4 C6 O18\n1.0\n7.446590 0.000000 0.000000\n-2.529570 7.189284 0.000000\n-2.417924 -3.484604 6.360204\nCo C O\n4 6 18\ndirect\n0.546175 0.165428 0.044348 Co\n0.051753 0.549950 0.168829 Co\n0.445376 0.442154 0.476633 Co\n0.160731 0.039376 0.544263 Co\n0.248752 0.939640 0.166958 C\n0.944815 0.168577 0.252452 C\n0.798170 0.580906 0.402548 C\n0.401425 0.808117 0.589938 C\n0.601188 0.406804 0.806676 C\n0.169312 0.249735 0.935954 C\n0.356683 0.945471 0.065397 O\n0.774460 0.089131 0.077621 O\n0.071571 0.764815 0.086689 O\n0.349885 0.304713 0.087750 O\n0.966708 0.700783 0.395523 O\n0.745137 0.382582 0.339628 O\n0.688900 0.654989 0.468914 O\n0.343122 0.754742 0.393291 O\n0.946354 0.069232 0.360072 O\n0.112665 0.347740 0.315152 O\n0.308730 0.098531 0.343630 O\n0.395846 0.976485 0.703945 O\n0.461381 0.703556 0.671381 O\n0.698197 0.479039 0.715170 O\n0.393545 0.346928 0.725825 O\n0.700240 0.395932 0.973162 O\n0.077932 0.075499 0.760306 O\n0.069644 0.359426 0.950499 O\n",
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},
{
"id": "mp-1192650",
"created_at": "2022-09-04T14:47:29.788704Z",
"structure_string": "V4 Fe2 Ag6 O16\n1.0\n0.000000 -5.212907 0.000000\n-4.959203 2.606454 0.345521\n0.050769 0.000000 -14.518740\nV Fe Ag O\n4 2 6 16\ndirect\n0.368187 0.664294 0.606128 V\n0.703893 0.335706 0.893872 V\n0.631813 0.335706 0.393872 V\n0.296107 0.664294 0.106128 V\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.043976 0.000000 0.750000 Ag\n0.956024 0.000000 0.250000 Ag\n0.717361 0.320858 0.640552 Ag\n0.396504 0.679142 0.859448 Ag\n0.282639 0.679142 0.359448 Ag\n0.603496 0.320858 0.140552 Ag\n0.214095 0.668021 0.711198 O\n0.546074 0.331979 0.788802 O\n0.785905 0.331979 0.288802 O\n0.453926 0.668021 0.211198 O\n0.211649 0.785795 0.528595 O\n0.425854 0.214205 0.971405 O\n0.788351 0.214205 0.471405 O\n0.574146 0.785795 0.028595 O\n0.751058 0.881298 0.614730 O\n0.869760 0.118702 0.885270 O\n0.248942 0.118702 0.385270 O\n0.130240 0.881298 0.114730 O\n0.292144 0.327272 0.574737 O\n0.964872 0.672728 0.925263 O\n0.707856 0.672728 0.425263 O\n0.035128 0.327272 0.074737 O\n",
"nsites": 28,
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"elements": [
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"chemical_system": "Ag-Fe-O-V",
"density": 5.39280994810479,
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"formula_full": "V4 Fe2 Ag6 O16",
"formula_reduced": "V2FeAg3O8",
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"energy": -193.94800221,
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"updated_at": "2021-11-28T01:38:13.084000Z",
"spacegroup": 15
},
{
"id": "mp-1175917",
"created_at": "2022-09-04T14:40:01.028292Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.141261 -0.008038 2.653959\n-1.965075 9.557403 0.624824\n0.231995 -0.242664 5.855961\nLi Mn Co O\n9 2 5 16\ndirect\n0.748907 0.244115 0.124753 Li\n0.752041 0.752244 0.377795 Li\n0.751383 0.244962 0.624904 Li\n0.246980 0.247901 0.620841 Li\n0.250698 0.754891 0.874620 Li\n0.246169 0.244447 0.131973 Li\n0.754798 0.755180 0.868222 Li\n0.250221 0.755835 0.375085 Li\n0.000120 0.000009 0.500022 Li\n0.999291 0.999540 0.000165 Mn\n0.499463 0.500063 0.750506 Mn\n0.999774 0.499297 0.250213 Co\n0.999971 0.500593 0.749841 Co\n0.499842 0.000042 0.499949 Co\n0.499958 0.000166 0.999690 Co\n0.500535 0.499965 0.249483 Co\n0.858943 0.111552 0.833319 O\n0.862758 0.616201 0.083768 O\n0.859817 0.107394 0.303655 O\n0.394301 0.102902 0.297570 O\n0.384547 0.617185 0.566034 O\n0.355295 0.115948 0.844408 O\n0.859026 0.618668 0.566091 O\n0.381423 0.613797 0.044223 O\n0.617350 0.384343 0.457140 O\n0.606324 0.898755 0.702935 O\n0.616385 0.384591 0.932515 O\n0.142651 0.384004 0.932275 O\n0.142859 0.889407 0.166432 O\n0.135932 0.380965 0.419536 O\n0.642928 0.883008 0.156034 O\n0.139310 0.892030 0.696001 O\n",
"nsites": 32,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.230169548635659,
"density_atomic": 0.1127507600581832,
"volume": 283.81183402654597,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
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"spacegroup": 1
},
{
"id": "mp-778480",
"created_at": "2022-09-04T14:48:14.175871Z",
"structure_string": "Na12 V4 P2 C8 O32\n1.0\n0.000000 7.047769 7.047769\n7.047769 0.000000 7.047769\n7.047769 7.047769 0.000000\nNa V P C O\n12 4 2 8 32\ndirect\n0.544252 0.955748 0.544252 Na\n0.544252 0.544252 0.955748 Na\n0.955748 0.544252 0.544252 Na\n0.294252 0.705748 0.294252 Na\n0.955748 0.955748 0.544252 Na\n0.544252 0.955748 0.955748 Na\n0.705748 0.294252 0.294252 Na\n0.294252 0.294252 0.705748 Na\n0.955748 0.544252 0.955748 Na\n0.705748 0.705748 0.294252 Na\n0.294252 0.705748 0.705748 Na\n0.705748 0.294252 0.705748 Na\n0.125000 0.125000 0.625000 V\n0.625000 0.125000 0.125000 V\n0.125000 0.625000 0.125000 V\n0.125000 0.125000 0.125000 V\n0.500000 0.500000 0.500000 P\n0.750000 0.750000 0.750000 P\n0.340611 0.340611 0.340611 C\n0.909389 0.909389 0.271832 C\n0.271832 0.909389 0.909389 C\n0.909389 0.271832 0.909389 C\n0.340611 0.978168 0.340611 C\n0.340611 0.340611 0.978168 C\n0.978168 0.340611 0.340611 C\n0.909389 0.909389 0.909389 C\n0.481458 0.224299 0.317143 O\n0.224299 0.317143 0.481458 O\n0.317143 0.481458 0.224299 O\n0.272901 0.768542 0.932857 O\n0.564008 0.307975 0.564008 O\n0.025701 0.768542 0.272901 O\n0.768542 0.932857 0.272901 O\n0.564008 0.564008 0.307975 O\n0.307975 0.564008 0.564008 O\n0.272901 0.025701 0.768542 O\n0.272901 0.932857 0.025701 O\n0.564008 0.564008 0.564008 O\n0.932857 0.272901 0.768542 O\n0.932857 0.025701 0.272901 O\n0.768542 0.272901 0.025701 O\n0.224299 0.977099 0.317143 O\n0.025701 0.272901 0.932857 O\n0.481458 0.977099 0.224299 O\n0.317143 0.224299 0.977099 O\n0.317143 0.977099 0.481458 O\n0.685992 0.685992 0.685992 O\n0.977099 0.317143 0.224299 O\n0.977099 0.224299 0.481458 O\n0.942025 0.685992 0.685992 O\n0.685992 0.685992 0.942025 O\n0.481458 0.317143 0.977099 O\n0.224299 0.481458 0.977099 O\n0.685992 0.942025 0.685992 O\n0.977099 0.481458 0.317143 O\n0.932857 0.768542 0.025701 O\n0.025701 0.932857 0.768542 O\n0.768542 0.025701 0.932857 O\n",
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"elements": [
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"formula_full": "Na12 V4 P2 C8 O32",
"formula_reduced": "Na6V2P(CO4)4",
"formula_anonymous": "AB2C4D6E16",
"energy": -422.4334217,
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"spacegroup": 203
},
{
"id": "mp-16456",
"created_at": "2022-09-04T14:43:33.963273Z",
"structure_string": "Ba2 Nd4 Mn2 S10\n1.0\n-3.961949 3.961949 6.878393\n3.961949 -3.961949 6.878393\n3.961949 3.961949 -6.878393\nBa Nd Mn S\n2 4 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.338114 0.161886 0.500000 Nd\n0.161886 0.661886 0.823772 Nd\n0.838114 0.338114 0.176228 Nd\n0.661886 0.838114 0.500000 Nd\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.483054 0.983054 0.199808 S\n0.216754 0.716754 0.199808 S\n0.516946 0.016946 0.800192 S\n0.016946 0.216754 0.500000 S\n0.716754 0.516946 0.500000 S\n0.983054 0.783246 0.500000 S\n0.283246 0.483054 0.500000 S\n0.783246 0.283246 0.800192 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n",
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"elements": [
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],
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"formula_full": "Ba2 Nd4 Mn2 S10",
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"energy": -119.24391629,
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"spacegroup": 140
},
{
"id": "mp-1345547",
"created_at": "2022-09-04T14:40:00.776115Z",
"structure_string": "Mg4 Ta2 Fe2 O12\n1.0\n7.618162 0.000000 0.000000\n0.000000 5.190458 0.000000\n0.000000 0.062726 5.420177\nMg Ta Fe O\n4 2 2 12\ndirect\n0.750000 0.993112 0.042460 Mg\n0.750000 0.512924 0.569458 Mg\n0.250000 0.487076 0.430542 Mg\n0.250000 0.006888 0.957540 Mg\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.431322 0.175164 0.189049 O\n0.569661 0.686352 0.320512 O\n0.568678 0.824836 0.810951 O\n0.069661 0.313648 0.679488 O\n0.250000 0.867140 0.559083 O\n0.430339 0.313648 0.679488 O\n0.930339 0.686352 0.320512 O\n0.068678 0.175164 0.189049 O\n0.750000 0.369225 0.931848 O\n0.931322 0.824836 0.810951 O\n0.250000 0.630775 0.068152 O\n0.750000 0.132860 0.440917 O\n",
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"formula_full": "Mg4 Ta2 Fe2 O12",
"formula_reduced": "Mg2TaFeO6",
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"energy": -161.81677704000003,
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},
{
"id": "mp-1175110",
"created_at": "2022-09-04T14:47:25.778239Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.908895 0.000000 0.000000\n0.000000 5.956859 0.000000\n0.000000 2.824964 12.442913\nLi Mn Co O\n7 2 3 12\ndirect\n0.500000 0.485708 0.015037 Li\n0.000000 0.673056 0.167802 Li\n0.000000 0.324785 0.836824 Li\n0.500000 0.166163 0.667911 Li\n0.000000 0.004130 0.496169 Li\n0.500000 0.849112 0.320886 Li\n0.000000 0.159904 0.168785 Li\n0.500000 0.999291 0.007290 Mn\n0.000000 0.499191 0.498794 Mn\n0.500000 0.331736 0.315636 Co\n0.500000 0.667645 0.672209 Co\n0.000000 0.835804 0.831577 Co\n0.000000 0.778169 0.996858 O\n0.500000 0.922063 0.154079 O\n0.500000 0.591795 0.826844 O\n0.000000 0.433965 0.657071 O\n0.500000 0.282905 0.500020 O\n0.000000 0.102031 0.337317 O\n0.000000 0.219070 0.000080 O\n0.500000 0.419307 0.173629 O\n0.500000 0.066421 0.841000 O\n0.000000 0.904238 0.664812 O\n0.500000 0.719520 0.503819 O\n0.000000 0.563990 0.345549 O\n",
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"volume": 215.6092704751662,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -157.24453352,
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"updated_at": "2021-11-28T01:38:07.400000Z",
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},
{
"id": "mp-1175088",
"created_at": "2022-09-04T14:40:33.897612Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.895289 0.000000 0.000000\n-0.040859 5.181919 0.000000\n-0.301987 -0.048086 14.490250\nLi Mn Co O\n7 2 3 12\ndirect\n0.010568 0.667382 0.827431 Li\n0.484616 0.833038 0.676630 Li\n0.986788 0.001734 0.504156 Li\n0.504717 0.158867 0.328739 Li\n0.009289 0.337290 0.165841 Li\n0.512141 0.496473 0.992733 Li\n0.498805 0.175246 0.835660 Li\n0.012129 0.013458 0.995528 Mn\n0.486271 0.497671 0.501174 Mn\n0.994145 0.310920 0.679514 Co\n0.989216 0.664183 0.331445 Co\n0.511148 0.831342 0.165425 Co\n0.504058 0.853330 0.927865 O\n0.994674 0.016266 0.741849 O\n0.489686 0.206404 0.580412 O\n0.979065 0.350281 0.425135 O\n0.510974 0.510028 0.252121 O\n0.033277 0.696951 0.086349 O\n0.499885 0.497284 0.742733 O\n0.994864 0.646808 0.571544 O\n0.473656 0.800779 0.417216 O\n0.991959 0.982654 0.247545 O\n0.521963 0.145895 0.077034 O\n0.006105 0.305715 0.925920 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
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"structure_string": "Cr2 Co6 O16\n1.0\n2.814663 -4.875140 0.000000\n2.814663 4.875140 0.000000\n0.000000 0.000000 8.837650\nCr Co O\n2 6 16\ndirect\n0.333333 0.666667 0.490143 Cr\n0.666667 0.333333 0.990143 Cr\n0.167344 0.832656 0.209380 Co\n0.167344 0.334689 0.209380 Co\n0.665311 0.832656 0.209380 Co\n0.334689 0.167344 0.709380 Co\n0.832656 0.665311 0.709380 Co\n0.832656 0.167344 0.709380 Co\n0.164257 0.835743 0.606973 O\n0.040804 0.520402 0.334056 O\n0.333333 0.666667 0.101311 O\n0.000000 0.000000 0.316055 O\n0.000000 0.000000 0.816055 O\n0.164257 0.328515 0.606973 O\n0.479598 0.959196 0.334056 O\n0.479598 0.520402 0.334056 O\n0.328515 0.164257 0.106973 O\n0.671485 0.835743 0.606973 O\n0.520402 0.479598 0.834056 O\n0.520402 0.040804 0.834056 O\n0.666667 0.333333 0.601311 O\n0.835743 0.671485 0.106973 O\n0.959196 0.479598 0.834056 O\n0.835743 0.164257 0.106973 O\n",
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"elements": [
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],
"chemical_system": "Co-Cr-O",
"density": 4.885539783827989,
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"volume": 242.53827800582187,
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"formula_full": "Cr2 Co6 O16",
"formula_reduced": "CrCo3O8",
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{
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"structure_string": "Li2 Mn2 P6 H20 O28\n1.0\n-6.865252 -0.047991 2.498343\n1.084753 -8.802234 4.715140\n0.116021 -0.060363 10.076430\nLi Mn P H O\n2 2 6 20 28\ndirect\n0.127785 0.320325 0.319868 Li\n0.872215 0.679675 0.680132 Li\n0.442442 0.287915 0.805933 Mn\n0.557558 0.712085 0.194067 Mn\n0.991337 0.862497 0.843595 P\n0.008663 0.137503 0.156405 P\n0.831957 0.322944 0.901920 P\n0.168043 0.677056 0.098080 P\n0.911651 0.799739 0.306915 P\n0.088349 0.200261 0.693085 P\n0.519343 0.694556 0.871386 H\n0.480657 0.305444 0.128614 H\n0.572824 0.807944 0.687192 H\n0.427176 0.192056 0.312808 H\n0.799684 0.961435 0.618210 H\n0.200316 0.038565 0.381790 H\n0.240777 0.917751 0.530713 H\n0.759223 0.082249 0.469287 H\n0.706890 0.511245 0.496358 H\n0.293110 0.488755 0.503642 H\n0.186893 0.641026 0.442316 H\n0.813107 0.358974 0.557684 H\n0.803058 0.483308 0.217661 H\n0.196942 0.516692 0.782339 H\n0.405669 0.582515 0.772046 H\n0.594331 0.417485 0.227954 H\n0.372969 0.985836 0.117769 H\n0.627031 0.014164 0.882231 H\n0.421496 0.938579 0.273941 H\n0.578504 0.061421 0.726059 H\n0.120058 0.022380 0.772922 O\n0.879942 0.977620 0.227078 O\n0.870614 0.253416 0.071311 O\n0.129386 0.746584 0.928689 O\n0.003776 0.161207 0.294630 O\n0.996224 0.838793 0.705370 O\n0.203937 0.146433 0.038312 O\n0.796063 0.853567 0.961688 O\n0.051952 0.523400 0.209106 O\n0.948048 0.476600 0.790894 O\n0.613364 0.309966 0.944952 O\n0.386636 0.690034 0.055048 O\n0.271256 0.287479 0.661419 O\n0.728744 0.712521 0.338581 O\n0.017017 0.244802 0.555371 O\n0.982983 0.755198 0.444629 O\n0.911433 0.200386 0.841967 O\n0.088567 0.799614 0.158033 O\n0.575588 0.700396 0.763702 O\n0.424412 0.299604 0.236298 O\n0.310424 0.994069 0.418209 O\n0.689576 0.005931 0.581791 O\n0.695992 0.407941 0.586448 O\n0.304008 0.592059 0.413552 O\n0.668078 0.501584 0.221283 O\n0.331922 0.498416 0.778717 O\n0.459989 0.926959 0.175881 O\n0.540011 0.073041 0.824119 O\n",
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],
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"density": 2.1177008339490064,
"density_atomic": 0.09510592667128435,
"volume": 609.8463264068288,
"volume_molar": 6.332035206191083,
"formula_full": "Li2 Mn2 P6 H20 O28",
"formula_reduced": "LiMnP3(H5O7)2",
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"energy": -372.20369155,
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"energy_uncorrected": -349.63169155,
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"updated_at": "2021-11-28T01:36:40.848000Z",
"spacegroup": 2
},
{
"id": "mp-1226346",
"created_at": "2022-09-04T14:41:47.412248Z",
"structure_string": "Cr3 Te2 Se2\n1.0\n1.946588 6.865837 0.000000\n-1.946588 6.865837 0.000000\n0.000000 3.068506 5.963994\nCr Te Se\n3 2 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.262980 0.262980 0.773364 Cr\n0.737020 0.737020 0.226636 Cr\n0.367950 0.367950 0.301047 Te\n0.632050 0.632050 0.698953 Te\n0.127947 0.127947 0.187391 Se\n0.872053 0.872053 0.812609 Se\n",
"nsites": 7,
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"elements": [
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"Te",
"Se"
],
"chemical_system": "Cr-Se-Te",
"density": 5.928014986603473,
"density_atomic": 0.04390998775160508,
"volume": 159.4170337645818,
"volume_molar": 13.714740241028347,
"formula_full": "Cr3 Te2 Se2",
"formula_reduced": "Cr3(TeSe)2",
"formula_anonymous": "A2B2C3",
"energy": -46.42493760999999,
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"updated_at": "2021-11-28T01:35:40.925000Z",
"spacegroup": 12
},
{
"id": "mp-1174646",
"created_at": "2022-09-04T14:41:08.429859Z",
"structure_string": "Li5 Mn3 O8\n1.0\n5.926371 0.000000 0.000000\n0.000000 4.998215 0.000000\n0.000000 1.631531 4.822489\nLi Mn O\n5 3 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.737467 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.262533 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.257388 0.000000 0.000000 Mn\n0.742612 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.230117 0.745041 0.784085 O\n0.500000 0.225695 0.760895 O\n0.769883 0.745041 0.784085 O\n0.000000 0.251227 0.775613 O\n0.769883 0.254959 0.215915 O\n0.000000 0.748773 0.224387 O\n0.230117 0.254959 0.215915 O\n0.500000 0.774305 0.239105 O\n",
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],
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"volume": 142.848279738856,
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"formula_full": "Li5 Mn3 O8",
"formula_reduced": "Li5Mn3O8",
"formula_anonymous": "A3B5C8",
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]
}