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{
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{
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"structure_string": "Cs4 Mg1 Mn4 H16 Cl12 O8\n1.0\n0.000000 -8.059327 0.000000\n-9.119621 0.000000 0.138426\n0.174818 0.000000 -11.779266\nCs Mg Mn H Cl O\n4 1 4 16 12 8\ndirect\n0.040429 0.683112 0.383336 Cs\n0.040429 0.316888 0.116664 Cs\n0.003116 0.237447 0.650480 Cs\n0.003116 0.762553 0.849520 Cs\n0.869681 0.000000 0.250000 Mg\n0.434661 0.000000 0.250000 Mn\n0.523106 0.500000 0.250000 Mn\n0.533097 0.000000 0.750000 Mn\n0.488843 0.500000 0.750000 Mn\n0.667788 0.980315 0.057816 H\n0.331794 0.529314 0.049477 H\n0.331794 0.470686 0.450523 H\n0.667788 0.019685 0.442184 H\n0.322778 0.026476 0.942171 H\n0.685386 0.479364 0.947654 H\n0.685386 0.520636 0.552346 H\n0.322778 0.973524 0.557829 H\n0.669965 0.822999 0.114436 H\n0.313097 0.679717 0.117832 H\n0.313097 0.320283 0.382168 H\n0.669965 0.177001 0.385564 H\n0.320059 0.180464 0.882125 H\n0.692546 0.323701 0.883424 H\n0.692546 0.676299 0.616576 H\n0.320059 0.819536 0.617875 H\n0.480689 0.752592 0.344461 Cl\n0.480689 0.247408 0.155539 Cl\n0.516563 0.247186 0.655657 Cl\n0.516563 0.752814 0.844343 Cl\n0.251436 0.905535 0.093204 Cl\n0.744277 0.589986 0.111057 Cl\n0.744277 0.410014 0.388943 Cl\n0.251436 0.094465 0.406796 Cl\n0.757674 0.090222 0.893813 Cl\n0.254887 0.418460 0.883956 Cl\n0.254887 0.581540 0.616044 Cl\n0.757674 0.909778 0.606187 Cl\n0.655553 0.930020 0.130996 O\n0.323635 0.572075 0.127410 O\n0.323635 0.427925 0.372590 O\n0.655553 0.069980 0.369004 O\n0.326823 0.073392 0.867356 O\n0.685561 0.430595 0.871346 O\n0.685561 0.569405 0.628654 O\n0.326823 0.926608 0.632644 O\n",
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{
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"structure_string": "La4 H24 C8 S4 N4 O36\n1.0\n9.085300 0.000000 0.000000\n0.000000 6.732020 0.000000\n0.000000 5.651208 14.371866\nLa H C S N O\n4 24 8 4 4 36\ndirect\n0.235777 0.338016 0.409308 La\n0.264223 0.338016 0.909308 La\n0.764223 0.661984 0.590692 La\n0.735777 0.661984 0.090692 La\n0.188521 0.918363 0.662428 H\n0.311479 0.918363 0.162428 H\n0.811479 0.081637 0.337572 H\n0.688521 0.081637 0.837572 H\n0.052982 0.094375 0.657766 H\n0.447018 0.094375 0.157766 H\n0.947018 0.905625 0.342234 H\n0.552982 0.905625 0.842234 H\n0.132153 0.958067 0.759865 H\n0.367847 0.958067 0.259865 H\n0.867847 0.041933 0.240135 H\n0.632153 0.041933 0.740135 H\n0.468474 0.279824 0.577102 H\n0.031526 0.279824 0.077102 H\n0.531526 0.720176 0.422898 H\n0.968474 0.720176 0.922898 H\n0.465393 0.051596 0.573342 H\n0.034607 0.051596 0.073342 H\n0.534607 0.948404 0.426658 H\n0.965393 0.948404 0.926658 H\n0.225165 0.153046 0.679791 H\n0.274835 0.153046 0.179791 H\n0.774835 0.846954 0.320209 H\n0.725165 0.846954 0.820209 H\n0.532459 0.580997 0.282225 C\n0.967541 0.580997 0.782225 C\n0.467541 0.419003 0.717775 C\n0.032459 0.419003 0.217775 C\n0.525886 0.361874 0.270463 C\n0.974114 0.361874 0.770463 C\n0.474114 0.638126 0.729537 C\n0.025886 0.638126 0.229537 C\n0.164957 0.742752 0.523555 S\n0.335043 0.742752 0.023555 S\n0.835043 0.257248 0.476445 S\n0.664957 0.257248 0.976445 S\n0.150881 0.031546 0.689676 N\n0.349119 0.031546 0.189676 N\n0.849119 0.968454 0.310324 N\n0.650881 0.968454 0.810324 N\n0.233136 0.568702 0.499270 O\n0.266864 0.568702 0.999270 O\n0.766864 0.431298 0.500730 O\n0.733136 0.431298 0.000730 O\n0.228832 0.950356 0.461563 O\n0.271168 0.950356 0.961563 O\n0.771168 0.049644 0.538437 O\n0.728832 0.049644 0.038437 O\n0.444747 0.219699 0.327082 O\n0.055253 0.219699 0.827082 O\n0.555253 0.780301 0.672918 O\n0.944747 0.780301 0.172918 O\n0.415837 0.190564 0.548509 O\n0.084163 0.190564 0.048509 O\n0.584163 0.809436 0.451491 O\n0.915837 0.809436 0.951491 O\n0.446778 0.606543 0.342737 O\n0.053222 0.606543 0.842737 O\n0.553222 0.393457 0.657263 O\n0.946778 0.393457 0.157263 O\n0.120318 0.280456 0.269240 O\n0.379682 0.280456 0.769240 O\n0.879682 0.719544 0.730760 O\n0.620318 0.719544 0.230760 O\n0.997585 0.253975 0.493252 O\n0.502415 0.253975 0.993252 O\n0.002415 0.746025 0.506748 O\n0.497585 0.746025 0.006748 O\n0.100058 0.657575 0.295465 O\n0.399942 0.657575 0.795465 O\n0.899942 0.342425 0.704535 O\n0.600058 0.342425 0.204535 O\n0.195716 0.707131 0.622195 O\n0.304284 0.707131 0.122195 O\n0.804284 0.292869 0.377805 O\n0.695716 0.292869 0.877805 O\n",
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{
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"structure_string": "Li2 Ti2 Mn1 Cr2 P6 O24\n1.0\n8.601045 0.000000 0.000000\n4.286581 7.497222 0.000000\n4.294903 2.508506 7.063373\nLi Ti Mn Cr P O\n2 2 1 2 6 24\ndirect\n0.004749 0.988684 0.998072 Li\n0.762543 0.352240 0.136489 Li\n0.567931 0.138718 0.144733 Ti\n0.424143 0.858117 0.857889 Ti\n0.496424 0.502317 0.509435 Mn\n0.930133 0.356761 0.358545 Cr\n0.073089 0.645124 0.639671 Cr\n0.751096 0.460680 0.748541 P\n0.243019 0.251884 0.958467 P\n0.246584 0.959617 0.543127 P\n0.750792 0.039767 0.459714 P\n0.751947 0.751357 0.037465 P\n0.252886 0.540632 0.250951 P\n0.067137 0.117129 0.508548 O\n0.075117 0.503674 0.302992 O\n0.753400 0.275032 0.923256 O\n0.571866 0.625439 0.803330 O\n0.244518 0.937491 0.732862 O\n0.055889 0.305884 0.114700 O\n0.417807 0.197091 0.009463 O\n0.735269 0.440344 0.588285 O\n0.264442 0.415476 0.765942 O\n0.244645 0.085010 0.935942 O\n0.426641 0.004192 0.378029 O\n0.266862 0.765639 0.554521 O\n0.734292 0.240212 0.434644 O\n0.571688 0.000141 0.621903 O\n0.753401 0.913535 0.066769 O\n0.734911 0.578829 0.227362 O\n0.267292 0.556501 0.414681 O\n0.932197 0.697263 0.879543 O\n0.572241 0.808723 0.995375 O\n0.754833 0.072093 0.263028 O\n0.438234 0.379444 0.193745 O\n0.247693 0.731499 0.084623 O\n0.931880 0.493060 0.695450 O\n0.932412 0.883400 0.488907 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
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"Mn",
"Cr",
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],
"chemical_system": "Cr-Li-Mn-O-P-Ti",
"density": 3.0564928423653095,
"density_atomic": 0.08123402875682463,
"volume": 455.4741475491766,
"volume_molar": 7.41332278130311,
"formula_full": "Li2 Ti2 Mn1 Cr2 P6 O24",
"formula_reduced": "Li2Ti2MnCr2(PO4)6",
"formula_anonymous": "AB2C2D2E6F24",
"energy": -302.95442012,
"energy_per_atom": -8.18795730054054,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -280.80042012,
"band_gap": 2.1315,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.0253713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.380000Z",
"spacegroup": 1
},
{
"id": "mp-774240",
"created_at": "2022-09-04T14:44:15.204652Z",
"structure_string": "Na3 Li3 Mn2 P2 C2 O14\n1.0\n5.079335 0.000000 0.000000\n0.010149 6.719647 0.000000\n0.151298 0.039161 8.758358\nNa Li Mn P C O\n3 3 2 2 2 14\ndirect\n0.756558 0.743653 0.084015 Na\n0.250846 0.001918 0.252158 Na\n0.750628 0.498568 0.748078 Na\n0.226047 0.525248 0.272548 Li\n0.773210 0.021857 0.730128 Li\n0.253084 0.246461 0.912295 Li\n0.776490 0.255940 0.359307 Mn\n0.224042 0.755347 0.644202 Mn\n0.705208 0.752344 0.412562 P\n0.296056 0.251123 0.593533 P\n0.731004 0.241654 0.044606 C\n0.266167 0.741910 0.947045 C\n0.284523 0.723778 0.094863 O\n0.976506 0.246184 0.084378 O\n0.544230 0.260188 0.147684 O\n0.778732 0.938931 0.315118 O\n0.825235 0.570969 0.325772 O\n0.398211 0.730194 0.420712 O\n0.189662 0.266696 0.428008 O\n0.806824 0.767570 0.578059 O\n0.602323 0.229472 0.580283 O\n0.225504 0.435374 0.693196 O\n0.178938 0.071257 0.684010 O\n0.476602 0.756389 0.861423 O\n0.037622 0.746779 0.883423 O\n0.665748 0.220195 0.902596 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
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"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.830917120090863,
"density_atomic": 0.08697558104766386,
"volume": 298.93447892865044,
"volume_molar": 6.923944269713797,
"formula_full": "Na3 Li3 Mn2 P2 C2 O14",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -188.5557095,
"energy_per_atom": -7.252142673076923,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -175.6017095,
"band_gap": 3.5313,
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"is_magnetic": true,
"total_magnetization": 10.0016481,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.025000Z",
"spacegroup": 1
},
{
"id": "mp-1235151",
"created_at": "2022-09-04T14:44:08.377529Z",
"structure_string": "Ba1 Li1 V2 Ni3 H2 O10\n1.0\n0.075784 -6.154398 -0.138011\n4.730452 -3.187037 -2.477065\n4.637240 -3.005911 5.527580\nBa Li V Ni H O\n1 1 2 3 2 10\ndirect\n0.944734 0.515029 0.482839 Ba\n0.601587 0.133010 0.109744 Li\n0.597189 0.092000 0.739045 V\n0.378982 0.880108 0.285141 V\n0.041582 0.012586 0.975189 Ni\n0.005250 0.504919 0.007994 Ni\n0.506877 0.560308 0.976006 Ni\n0.267444 0.737189 0.720758 H\n0.757770 0.258734 0.261225 H\n0.249201 0.225949 0.810201 O\n0.717168 0.224557 0.832825 O\n0.742401 0.777637 0.174927 O\n0.251069 0.766368 0.176876 O\n0.729537 0.748033 0.811702 O\n0.246279 0.243082 0.202047 O\n0.388252 0.773430 0.521481 O\n0.702225 0.162317 0.500523 O\n0.208566 0.710225 0.866036 O\n0.788886 0.299519 0.120439 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Ba",
"Li",
"V",
"Ni",
"H",
"O"
],
"chemical_system": "Ba-H-Li-Ni-O-V",
"density": 4.2246356629958886,
"density_atomic": 0.08273736280069759,
"volume": 229.6423206740136,
"volume_molar": 7.278623050273516,
"formula_full": "Ba1 Li1 V2 Ni3 H2 O10",
"formula_reduced": "BaLiV2Ni3(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -131.32294690999998,
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"updated_at": "2021-11-28T01:36:35.807000Z",
"spacegroup": 1
}
]
}