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{
"id": "mp-1196318",
"created_at": "2022-09-04T14:46:34.760917Z",
"structure_string": "Cs8 Li12 B12 P24 Pb8 O96\n1.0\n12.954850 0.000000 0.000000\n0.000000 12.954850 0.000000\n0.000000 0.000000 12.954850\nCs Li B P Pb O\n8 12 12 24 8 96\ndirect\n0.648664 0.351336 0.851336 Cs\n0.148664 0.148664 0.148664 Cs\n0.851336 0.648664 0.351336 Cs\n0.351336 0.851336 0.648664 Cs\n0.651902 0.848098 0.151902 Cs\n0.848098 0.151902 0.651902 Cs\n0.348098 0.348098 0.348098 Cs\n0.151902 0.651902 0.848098 Cs\n0.696146 0.561909 0.099786 Li\n0.900214 0.196146 0.938091 Li\n0.061909 0.400214 0.303854 Li\n0.196146 0.938091 0.900214 Li\n0.400214 0.303854 0.061909 Li\n0.561909 0.099786 0.696146 Li\n0.303854 0.061909 0.400214 Li\n0.099786 0.696146 0.561909 Li\n0.938091 0.900214 0.196146 Li\n0.803854 0.438091 0.599786 Li\n0.599786 0.803854 0.438091 Li\n0.438091 0.599786 0.803854 Li\n0.646681 0.132054 0.118469 B\n0.881531 0.146681 0.367946 B\n0.632054 0.381531 0.353319 B\n0.146681 0.367946 0.881531 B\n0.381531 0.353319 0.632054 B\n0.132054 0.118469 0.646681 B\n0.353319 0.632054 0.381531 B\n0.118469 0.646681 0.132054 B\n0.367946 0.881531 0.146681 B\n0.853319 0.867946 0.618469 B\n0.618469 0.853319 0.867946 B\n0.867946 0.618469 0.853319 B\n0.946063 0.414498 0.816698 P\n0.183302 0.446063 0.085502 P\n0.914498 0.683302 0.053937 P\n0.446063 0.085502 0.183302 P\n0.683302 0.053937 0.914498 P\n0.414498 0.816698 0.946063 P\n0.053937 0.914498 0.683302 P\n0.816698 0.946063 0.414498 P\n0.085502 0.183302 0.446063 P\n0.553937 0.585502 0.316698 P\n0.316698 0.553937 0.585502 P\n0.585502 0.316698 0.553937 P\n0.621585 0.346208 0.137578 P\n0.862422 0.121585 0.153792 P\n0.846208 0.362422 0.378415 P\n0.121585 0.153792 0.862422 P\n0.362422 0.378415 0.846208 P\n0.346208 0.137578 0.621585 P\n0.378415 0.846208 0.362422 P\n0.137578 0.621585 0.346208 P\n0.153792 0.862422 0.121585 P\n0.878415 0.653792 0.637578 P\n0.637578 0.878415 0.653792 P\n0.653792 0.637578 0.878415 P\n0.596179 0.596179 0.596179 Pb\n0.403821 0.096179 0.903821 Pb\n0.096179 0.903821 0.403821 Pb\n0.903821 0.403821 0.096179 Pb\n0.440016 0.559984 0.059984 Pb\n0.940016 0.940016 0.940016 Pb\n0.059984 0.440016 0.559984 Pb\n0.559984 0.059984 0.440016 Pb\n0.596947 0.597243 0.207744 O\n0.792256 0.096947 0.902757 O\n0.097243 0.292256 0.403053 O\n0.096947 0.902757 0.792256 O\n0.292256 0.403053 0.097243 O\n0.597243 0.207744 0.596947 O\n0.403053 0.097243 0.292256 O\n0.207744 0.596947 0.597243 O\n0.902757 0.792256 0.096947 O\n0.903053 0.402757 0.707744 O\n0.707744 0.903053 0.402757 O\n0.402757 0.707744 0.903053 O\n0.067044 0.400460 0.806732 O\n0.193268 0.567044 0.099540 O\n0.900460 0.693268 0.932956 O\n0.567044 0.099540 0.193268 O\n0.693268 0.932956 0.900460 O\n0.400460 0.806732 0.067044 O\n0.932956 0.900460 0.693268 O\n0.806732 0.067044 0.400460 O\n0.099540 0.193268 0.567044 O\n0.432956 0.599540 0.306732 O\n0.306732 0.432956 0.599540 O\n0.599540 0.306732 0.432956 O\n0.713830 0.413594 0.106290 O\n0.893710 0.213830 0.086406 O\n0.913594 0.393710 0.286170 O\n0.213830 0.086406 0.893710 O\n0.393710 0.286170 0.913594 O\n0.413594 0.106290 0.713830 O\n0.286170 0.913594 0.393710 O\n0.106290 0.713830 0.413594 O\n0.086406 0.893710 0.213830 O\n0.786170 0.586406 0.606290 O\n0.606290 0.786170 0.586406 O\n0.586406 0.606290 0.786170 O\n0.936907 0.528339 0.859874 O\n0.140126 0.436907 0.971661 O\n0.028339 0.640126 0.063093 O\n0.436907 0.971661 0.140126 O\n0.640126 0.063093 0.028339 O\n0.528339 0.859874 0.936907 O\n0.063093 0.028339 0.640126 O\n0.859874 0.936907 0.528339 O\n0.971661 0.140126 0.436907 O\n0.563093 0.471661 0.359874 O\n0.359874 0.563093 0.471661 O\n0.471661 0.359874 0.563093 O\n0.898218 0.340535 0.895347 O\n0.104653 0.398218 0.159465 O\n0.840535 0.604653 0.101782 O\n0.398218 0.159465 0.104653 O\n0.604653 0.101782 0.840535 O\n0.340535 0.895347 0.898218 O\n0.101782 0.840535 0.604653 O\n0.895347 0.898218 0.340535 O\n0.159465 0.104653 0.398218 O\n0.601782 0.659465 0.395347 O\n0.395347 0.601782 0.659465 O\n0.659465 0.395347 0.601782 O\n0.633123 0.238885 0.081966 O\n0.918034 0.133123 0.261115 O\n0.738885 0.418034 0.366877 O\n0.133123 0.261115 0.918034 O\n0.418034 0.366877 0.738885 O\n0.238885 0.081966 0.633123 O\n0.366877 0.738885 0.418034 O\n0.081966 0.633123 0.238885 O\n0.261115 0.918034 0.133123 O\n0.866877 0.761115 0.581966 O\n0.581966 0.866877 0.761115 O\n0.761115 0.581966 0.866877 O\n0.618471 0.323674 0.255847 O\n0.744153 0.118471 0.176326 O\n0.823674 0.244153 0.381529 O\n0.118471 0.176326 0.744153 O\n0.244153 0.381529 0.823674 O\n0.323674 0.255847 0.618471 O\n0.381529 0.823674 0.244153 O\n0.255847 0.618471 0.323674 O\n0.176326 0.744153 0.118471 O\n0.881529 0.676326 0.755847 O\n0.755847 0.881529 0.676326 O\n0.676326 0.755847 0.881529 O\n0.518624 0.392063 0.100780 O\n0.899220 0.018624 0.107937 O\n0.892063 0.399220 0.481376 O\n0.018624 0.107937 0.899220 O\n0.399220 0.481376 0.892063 O\n0.392063 0.100780 0.518624 O\n0.481376 0.892063 0.399220 O\n0.100780 0.518624 0.392063 O\n0.107937 0.899220 0.018624 O\n0.981376 0.607937 0.600780 O\n0.600780 0.981376 0.607937 O\n0.607937 0.600780 0.981376 O\n",
"nsites": 160,
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"elements": [
"Cs",
"Li",
"B",
"P",
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"O"
],
"chemical_system": "B-Cs-Li-O-P-Pb",
"density": 3.981572945844778,
"density_atomic": 0.07359068005272135,
"volume": 2174.1883603382093,
"volume_molar": 8.183292715443935,
"formula_full": "Cs8 Li12 B12 P24 Pb8 O96",
"formula_reduced": "Cs2Li3B3P6(PbO12)2",
"formula_anonymous": "A2B2C3D3E6F24",
"energy": -1175.08617637,
"energy_per_atom": -7.3442886023125,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -1109.13417637,
"band_gap": 5.0959,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8746443,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.446000Z",
"spacegroup": 198
},
{
"id": "mp-1205011",
"created_at": "2022-09-04T14:46:32.866327Z",
"structure_string": "Sr8 H48 Cl16 O88\n1.0\n13.723215 0.000000 0.000000\n0.000000 9.325179 0.000000\n0.000000 7.725294 14.949036\nSr H Cl O\n8 48 16 88\ndirect\n0.239380 0.016902 0.661023 Sr\n0.260620 0.016902 0.161023 Sr\n0.760620 0.983098 0.338977 Sr\n0.739380 0.983098 0.838977 Sr\n0.261800 0.508420 0.664688 Sr\n0.238200 0.508420 0.164688 Sr\n0.738200 0.491580 0.335312 Sr\n0.761800 0.491580 0.835312 Sr\n0.051915 0.498486 0.590987 H\n0.448085 0.498486 0.090987 H\n0.948085 0.501514 0.409013 H\n0.551915 0.501514 0.909013 H\n0.119573 0.480943 0.520939 H\n0.380427 0.480943 0.020939 H\n0.880427 0.519057 0.479061 H\n0.619573 0.519057 0.979061 H\n0.444552 0.936524 0.602614 H\n0.055448 0.936524 0.102614 H\n0.555448 0.063476 0.397386 H\n0.944552 0.063476 0.897386 H\n0.386269 0.040509 0.514518 H\n0.113731 0.040509 0.014518 H\n0.613731 0.959491 0.485482 H\n0.886269 0.959491 0.985482 H\n0.121972 0.208122 0.731474 H\n0.378028 0.208122 0.231474 H\n0.878028 0.791878 0.268526 H\n0.621972 0.791878 0.768526 H\n0.208644 0.145192 0.799700 H\n0.291356 0.145192 0.299700 H\n0.791356 0.854808 0.200300 H\n0.708644 0.854808 0.700300 H\n0.098226 0.822877 0.593684 H\n0.401774 0.822877 0.093684 H\n0.901774 0.177123 0.406316 H\n0.598226 0.177123 0.906316 H\n0.183997 0.872944 0.525190 H\n0.316003 0.872944 0.025190 H\n0.816003 0.127056 0.474810 H\n0.683997 0.127056 0.974810 H\n0.264417 0.658348 0.798303 H\n0.235583 0.658348 0.298303 H\n0.735583 0.341652 0.201697 H\n0.764417 0.341652 0.701697 H\n0.366606 0.702296 0.752989 H\n0.133394 0.702296 0.252989 H\n0.633394 0.297704 0.247011 H\n0.866606 0.297704 0.747011 H\n0.350362 0.366809 0.534043 H\n0.149638 0.366809 0.034043 H\n0.649638 0.633191 0.465957 H\n0.850362 0.633191 0.965957 H\n0.411071 0.269737 0.619133 H\n0.088929 0.269737 0.119133 H\n0.588929 0.730263 0.380867 H\n0.911071 0.730263 0.880867 H\n0.053026 0.413567 0.845813 Cl\n0.446974 0.413567 0.345813 Cl\n0.946974 0.586433 0.154187 Cl\n0.553026 0.586433 0.654187 Cl\n0.131937 0.287198 0.417447 Cl\n0.368063 0.287198 0.917447 Cl\n0.868063 0.712802 0.582553 Cl\n0.631937 0.712802 0.082553 Cl\n0.460384 0.903620 0.821063 Cl\n0.039616 0.903620 0.321063 Cl\n0.539616 0.096380 0.178937 Cl\n0.960384 0.096380 0.678937 Cl\n0.338386 0.817299 0.418170 Cl\n0.161614 0.817299 0.918170 Cl\n0.661614 0.182701 0.581830 Cl\n0.838386 0.182701 0.081830 Cl\n0.119054 0.476720 0.580081 O\n0.380946 0.476720 0.080081 O\n0.880946 0.523280 0.419919 O\n0.619054 0.523280 0.919919 O\n0.186322 0.817056 0.833451 O\n0.313678 0.817056 0.333451 O\n0.813678 0.182944 0.166549 O\n0.686322 0.182944 0.666549 O\n0.379711 0.977031 0.579249 O\n0.120289 0.977031 0.079249 O\n0.620289 0.022969 0.420751 O\n0.879711 0.022969 0.920751 O\n0.186924 0.318476 0.336757 O\n0.313076 0.318476 0.836757 O\n0.813076 0.681524 0.663243 O\n0.686924 0.681524 0.163243 O\n0.389945 0.025401 0.764036 O\n0.110055 0.025401 0.264036 O\n0.610055 0.974599 0.235964 O\n0.889945 0.974599 0.735964 O\n0.193819 0.200561 0.735330 O\n0.306181 0.200561 0.235330 O\n0.806181 0.799439 0.264670 O\n0.693819 0.799439 0.764670 O\n0.169389 0.827077 0.589494 O\n0.330611 0.827077 0.089494 O\n0.830611 0.172923 0.410506 O\n0.669389 0.172923 0.910506 O\n0.296768 0.701782 0.740034 O\n0.203232 0.701782 0.240034 O\n0.703232 0.298218 0.259966 O\n0.796768 0.298218 0.759966 O\n0.344438 0.306053 0.599357 O\n0.155562 0.306053 0.099357 O\n0.655562 0.693947 0.400643 O\n0.844438 0.693947 0.900643 O\n0.199360 0.219888 0.493681 O\n0.300640 0.219888 0.993681 O\n0.800640 0.780112 0.506319 O\n0.699360 0.780112 0.006319 O\n0.104681 0.499258 0.760085 O\n0.395319 0.499258 0.260085 O\n0.895319 0.500742 0.239915 O\n0.604681 0.500742 0.739915 O\n0.304416 0.665480 0.491762 O\n0.195584 0.665480 0.991762 O\n0.695584 0.334520 0.508238 O\n0.804416 0.334520 0.008238 O\n0.949083 0.450612 0.828225 O\n0.550917 0.450612 0.328225 O\n0.050917 0.549388 0.171775 O\n0.449083 0.549388 0.671775 O\n0.287615 0.952049 0.422685 O\n0.212385 0.952049 0.922685 O\n0.712385 0.047951 0.577315 O\n0.787615 0.047951 0.077315 O\n0.418996 0.802074 0.907689 O\n0.081004 0.802074 0.407689 O\n0.581004 0.197926 0.092311 O\n0.918996 0.197926 0.592311 O\n0.093585 0.440494 0.409641 O\n0.406415 0.440494 0.909641 O\n0.906415 0.559506 0.590359 O\n0.593585 0.559506 0.090359 O\n0.547622 0.985248 0.829789 O\n0.952378 0.985248 0.329789 O\n0.452378 0.014752 0.170211 O\n0.047622 0.014752 0.670211 O\n0.487875 0.804931 0.776133 O\n0.012125 0.804931 0.276133 O\n0.512125 0.195069 0.223867 O\n0.987875 0.195069 0.723867 O\n0.067629 0.240311 0.881409 O\n0.432371 0.240311 0.381409 O\n0.932371 0.759689 0.118591 O\n0.567629 0.759689 0.618591 O\n0.053591 0.174762 0.430546 O\n0.446409 0.174762 0.930546 O\n0.946409 0.825238 0.569454 O\n0.553591 0.825238 0.069454 O\n0.442580 0.833762 0.423856 O\n0.057420 0.833762 0.923856 O\n0.557420 0.166238 0.576144 O\n0.942580 0.166238 0.076144 O\n0.088290 0.469729 0.907894 O\n0.411710 0.469729 0.407894 O\n0.911710 0.530271 0.092106 O\n0.588290 0.530271 0.592106 O\n",
"nsites": 160,
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"elements": [
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"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sr",
"density": 2.364914624906901,
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"volume": 1913.0496086761282,
"volume_molar": 7.200408765194101,
"formula_full": "Sr8 H48 Cl16 O88",
"formula_reduced": "SrH6Cl2O11",
"formula_anonymous": "AB2C6D11",
"energy": -828.98463621,
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"energy_uncorrected": -768.52863621,
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"updated_at": "2021-11-28T01:37:30.335000Z",
"spacegroup": 14
},
{
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{
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{
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Li\n0.705321 0.786280 0.521850 Li\n0.706198 0.046659 0.357722 Li\n0.696039 0.457379 0.153648 Li\n0.700365 0.044709 0.162106 Li\n0.705321 0.213720 0.021850 Li\n0.893002 0.788073 0.937495 Li\n0.895807 0.014592 0.798877 Li\n0.913723 0.274613 0.671550 Li\n0.906135 0.515147 0.550833 Li\n0.893002 0.211927 0.437495 Li\n0.895807 0.985408 0.298877 Li\n0.913723 0.725387 0.171550 Li\n0.906135 0.484853 0.050833 Li\n0.100559 0.539294 0.698453 Mn\n0.100559 0.460706 0.198453 Mn\n0.297635 0.519904 0.597661 Mn\n0.297635 0.480096 0.097661 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.702365 0.519904 0.902339 Mn\n0.702365 0.480096 0.402339 Mn\n0.899441 0.539294 0.801547 Mn\n0.899441 0.460706 0.301547 Mn\n0.100561 0.800384 0.833489 P\n0.099186 0.244748 0.568866 P\n0.100561 0.199616 0.333489 P\n0.099186 0.755252 0.068866 P\n0.293165 0.256730 0.954010 P\n0.304495 0.280459 0.739739 P\n0.293165 0.743270 0.454010 P\n0.304495 0.719541 0.239739 P\n0.505229 0.793704 0.874004 P\n0.494771 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"formula_full": "Li40 Mn10 P20 O90",
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},
{
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{
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},
{
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"formula_full": "K12 Be12 B12 P24 O100",
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"updated_at": "2021-11-28T01:39:24.395000Z",
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},
{
"id": "mp-600242",
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0.004219 0.512949 N\n",
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"formula_full": "In4 H96 C24 Br24 N12",
"formula_reduced": "InH24C6(Br2N)3",
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"updated_at": "2021-11-28T01:39:38.945000Z",
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},
{
"id": "mp-1247708",
"created_at": "2022-09-04T14:48:22.943274Z",
"structure_string": "Ca32 Ti4 Mn28 O96\n1.0\n10.836445 0.000000 -0.002025\n0.000000 15.178315 0.000000\n-0.002001 0.000000 10.691971\nCa Ti Mn O\n32 4 28 96\ndirect\n0.022341 0.125000 0.496865 Ca\n0.019687 0.125000 0.994671 Ca\n0.022438 0.625000 0.495705 Ca\n0.022643 0.625000 0.996245 Ca\n0.523057 0.125000 0.495642 Ca\n0.523668 0.125000 0.995529 Ca\n0.522553 0.625000 0.495612 Ca\n0.522488 0.625000 0.995577 Ca\n0.478812 0.376002 0.004209 Ca\n0.477758 0.374829 0.504997 Ca\n0.478812 0.873998 0.004209 Ca\n0.477758 0.875171 0.504997 Ca\n0.977044 0.375603 0.003695 Ca\n0.977339 0.375492 0.504947 Ca\n0.977044 0.874397 0.003695 Ca\n0.977339 0.874508 0.504947 Ca\n0.228745 0.376428 0.246140 Ca\n0.227665 0.375356 0.744914 Ca\n0.228745 0.873572 0.246140 Ca\n0.227665 0.874644 0.744915 Ca\n0.727044 0.375118 0.245723 Ca\n0.727433 0.374815 0.745341 Ca\n0.727044 0.874882 0.245723 Ca\n0.727433 0.875185 0.745342 Ca\n0.273839 0.125000 0.255529 Ca\n0.272645 0.125000 0.752670 Ca\n0.272272 0.625000 0.253809 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O\n0.852658 0.269417 0.144116 O\n0.853650 0.270434 0.647291 O\n0.853959 0.770460 0.147055 O\n0.853986 0.770315 0.647076 O\n0.354290 0.479656 0.146695 O\n0.353853 0.479783 0.646927 O\n0.356389 0.980691 0.147502 O\n0.353843 0.979931 0.647423 O\n0.853960 0.479539 0.147055 O\n0.853987 0.479684 0.647075 O\n0.852658 0.980582 0.144116 O\n0.853650 0.979565 0.647291 O\n0.146344 0.019182 0.355600 O\n0.143584 0.019468 0.852477 O\n0.146537 0.520617 0.353153 O\n0.146110 0.520565 0.852733 O\n0.646493 0.020294 0.353001 O\n0.646666 0.020454 0.852594 O\n0.646074 0.520263 0.352982 O\n0.646012 0.520275 0.853009 O\n0.396827 0.020566 0.397559 O\n0.396631 0.019212 0.893514 O\n0.396027 0.520234 0.396956 O\n0.396506 0.520672 0.896782 O\n0.892928 0.019261 0.397513 O\n0.896183 0.020011 0.897111 O\n0.896085 0.520585 0.397282 O\n0.896092 0.520225 0.897036 O\n0.104298 0.479449 0.103257 O\n0.103971 0.479737 0.602995 O\n0.105112 0.980308 0.104535 O\n0.103843 0.979963 0.602233 O\n0.603955 0.479793 0.103068 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O\n0.759953 0.875134 0.460872 O\n0.759440 0.874788 0.960508 O\n",
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"nelements": 4,
"elements": [
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"Mn",
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],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.294551306226415,
"density_atomic": 0.09098123609899043,
"volume": 1758.6043766861442,
"volume_molar": 6.619101935972514,
"formula_full": "Ca32 Ti4 Mn28 O96",
"formula_reduced": "Ca8TiMn7O24",
"formula_anonymous": "AB7C8D24",
"energy": -1246.9872211,
"energy_per_atom": -7.7936701318749995,
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"total_magnetization": 84.0000544,
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"updated_at": "2021-11-28T01:38:49.682000Z",
"spacegroup": 6
},
{
"id": "mp-680329",
"created_at": "2022-09-04T14:47:30.695353Z",
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}
]
}