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{
"id": "mp-6120",
"created_at": "2022-09-04T14:42:57.250458Z",
"structure_string": "Sr32 Al48 Mo8 O128\n1.0\n-9.554388 -9.554388 9.501870\n-9.554388 9.554388 -9.501870\n9.554388 -9.554388 -9.501870\nSr Al Mo O\n32 48 8 128\ndirect\n0.505942 0.752971 0.502971 Sr\n0.750000 0.497029 0.002971 Sr\n0.005942 0.002971 0.252971 Sr\n0.250000 0.747029 0.752971 Sr\n0.494058 0.247029 0.497029 Sr\n0.250000 0.502971 0.997029 Sr\n0.994058 0.997029 0.747029 Sr\n0.750000 0.252971 0.247029 Sr\n0.008948 0.504474 0.254474 Sr\n0.750000 0.745526 0.754474 Sr\n0.508948 0.754474 0.004474 Sr\n0.250000 0.995526 0.504474 Sr\n0.991052 0.495526 0.745526 Sr\n0.250000 0.254474 0.245526 Sr\n0.491052 0.245526 0.995526 Sr\n0.750000 0.004474 0.495526 Sr\n0.243348 0.739071 0.241073 Sr\n0.502002 0.497725 0.741073 Sr\n0.743348 0.741073 0.239071 Sr\n0.497998 0.995723 0.739071 Sr\n0.756652 0.260929 0.758927 Sr\n0.497998 0.502275 0.258927 Sr\n0.256652 0.258927 0.760929 Sr\n0.502002 0.004277 0.260929 Sr\n0.997998 0.239071 0.495723 Sr\n0.256652 0.997725 0.995723 Sr\n0.002002 0.241073 0.997725 Sr\n0.756652 0.495723 0.497725 Sr\n0.002002 0.760929 0.504277 Sr\n0.743348 0.002275 0.004277 Sr\n0.997998 0.758927 0.002275 Sr\n0.243348 0.504277 0.502275 Sr\n0.877778 0.506595 0.878709 Al\n0.372114 0.500931 0.378709 Al\n0.377778 0.378709 0.006595 Al\n0.627886 0.128817 0.506595 Al\n0.122222 0.493405 0.121291 Al\n0.627886 0.499069 0.621291 Al\n0.622222 0.621291 0.993405 Al\n0.372114 0.871183 0.493405 Al\n0.127886 0.006595 0.628817 Al\n0.622222 0.000931 0.128817 Al\n0.872114 0.878709 0.000931 Al\n0.122222 0.628817 0.500931 Al\n0.872114 0.993405 0.371183 Al\n0.377778 0.999069 0.871183 Al\n0.127886 0.121291 0.999069 Al\n0.877778 0.371183 0.499069 Al\n0.879142 0.375473 0.002990 Al\n0.627517 0.623848 0.502990 Al\n0.379142 0.502990 0.875473 Al\n0.372483 0.996331 0.375473 Al\n0.120858 0.624527 0.997010 Al\n0.372483 0.376152 0.497010 Al\n0.620858 0.497010 0.124527 Al\n0.627517 0.003669 0.624527 Al\n0.872483 0.875473 0.496331 Al\n0.620858 0.123848 0.996331 Al\n0.127517 0.002990 0.123848 Al\n0.120858 0.496331 0.623848 Al\n0.127517 0.124527 0.503669 Al\n0.379142 0.876152 0.003669 Al\n0.872483 0.997010 0.876152 Al\n0.879142 0.503669 0.376152 Al\n0.257542 0.628771 0.378771 Al\n0.750000 0.621229 0.878771 Al\n0.757542 0.878771 0.128771 Al\n0.250000 0.871229 0.628771 Al\n0.742458 0.371229 0.621229 Al\n0.250000 0.378771 0.121229 Al\n0.242458 0.121229 0.871229 Al\n0.750000 0.128771 0.371229 Al\n0.750000 0.875000 0.625000 Al\n0.750000 0.375000 0.125000 Al\n0.250000 0.125000 0.375000 Al\n0.250000 0.625000 0.875000 Al\n0.750000 0.125000 0.875000 Al\n0.750000 0.625000 0.375000 Al\n0.250000 0.375000 0.625000 Al\n0.250000 0.875000 0.125000 Al\n0.500958 0.750958 0.250000 Mo\n0.499042 0.249042 0.750000 Mo\n0.000958 0.750000 0.250958 Mo\n0.500958 0.750000 0.750958 Mo\n0.999042 0.250000 0.749042 Mo\n0.499042 0.250000 0.249042 Mo\n0.000958 0.250958 0.250000 Mo\n0.999042 0.749042 0.750000 Mo\n0.999253 0.587117 0.912934 O\n0.325817 0.413682 0.412934 O\n0.499253 0.412934 0.087117 O\n0.674183 0.087864 0.587117 O\n0.000747 0.412883 0.087066 O\n0.674183 0.586318 0.587066 O\n0.500747 0.587066 0.912883 O\n0.325817 0.912136 0.412883 O\n0.174183 0.087117 0.587864 O\n0.500747 0.913682 0.087864 O\n0.825817 0.912934 0.913682 O\n0.000747 0.587864 0.413682 O\n0.825817 0.912883 0.412136 O\n0.499253 0.086318 0.912136 O\n0.174183 0.087066 0.086318 O\n0.999253 0.412136 0.586318 O\n0.856971 0.427533 0.927238 O\n0.499705 0.570267 0.427238 O\n0.356971 0.427238 0.927533 O\n0.500295 0.070562 0.427533 O\n0.143029 0.572467 0.072762 O\n0.500295 0.429733 0.572762 O\n0.643029 0.572762 0.072467 O\n0.499705 0.929438 0.572467 O\n0.000295 0.927533 0.570562 O\n0.643029 0.070267 0.070562 O\n0.999705 0.927238 0.070267 O\n0.143029 0.570562 0.570267 O\n0.999705 0.072467 0.429438 O\n0.356971 0.929733 0.929438 O\n0.000295 0.072762 0.929733 O\n0.856971 0.429438 0.429733 O\n0.837162 0.587360 0.926949 O\n0.339588 0.589786 0.426949 O\n0.337162 0.426949 0.087360 O\n0.660412 0.250198 0.587360 O\n0.162838 0.412640 0.073051 O\n0.660412 0.410214 0.573051 O\n0.662838 0.573051 0.912640 O\n0.339588 0.749802 0.412640 O\n0.160412 0.087360 0.750198 O\n0.662838 0.089786 0.250198 O\n0.839588 0.926949 0.089786 O\n0.162838 0.750198 0.589786 O\n0.839588 0.912640 0.249802 O\n0.337162 0.910214 0.749802 O\n0.160412 0.073051 0.910214 O\n0.837162 0.249802 0.410214 O\n0.830875 0.410586 0.080479 O\n0.669893 0.749604 0.580479 O\n0.330875 0.580479 0.910586 O\n0.330107 0.079711 0.410586 O\n0.169125 0.589414 0.919521 O\n0.330107 0.250396 0.419521 O\n0.669125 0.419521 0.089414 O\n0.669893 0.920289 0.589414 O\n0.830107 0.910586 0.579711 O\n0.669125 0.249604 0.079711 O\n0.169893 0.080479 0.249604 O\n0.169125 0.579711 0.749604 O\n0.169893 0.089414 0.420289 O\n0.330875 0.750396 0.920289 O\n0.830107 0.919521 0.750396 O\n0.830875 0.420289 0.250396 O\n0.169775 0.749990 0.081225 O\n0.331236 0.411450 0.581225 O\n0.669775 0.581225 0.249990 O\n0.668764 0.080215 0.749990 O\n0.830225 0.250010 0.918775 O\n0.668764 0.588550 0.418775 O\n0.330225 0.418775 0.750010 O\n0.331236 0.919785 0.250010 O\n0.168764 0.249990 0.580215 O\n0.330225 0.911450 0.080215 O\n0.831236 0.081225 0.911450 O\n0.830225 0.580215 0.411450 O\n0.831236 0.750010 0.419785 O\n0.669775 0.088550 0.919785 O\n0.168764 0.918775 0.088550 O\n0.169775 0.419785 0.588550 O\n0.179912 0.570264 0.250280 O\n0.680017 0.570368 0.750280 O\n0.679912 0.750280 0.070264 O\n0.319983 0.890352 0.570264 O\n0.820088 0.429736 0.749720 O\n0.319983 0.429632 0.249720 O\n0.320088 0.249720 0.929736 O\n0.680017 0.109648 0.429736 O\n0.819983 0.070264 0.390352 O\n0.320088 0.070368 0.890352 O\n0.180017 0.250280 0.070368 O\n0.820088 0.390352 0.570368 O\n0.180017 0.929736 0.609648 O\n0.679912 0.929632 0.109648 O\n0.819983 0.749720 0.929632 O\n0.179912 0.609648 0.429632 O\n0.555091 0.883053 0.325927 O\n0.442874 0.270836 0.825927 O\n0.055091 0.825927 0.383053 O\n0.557126 0.827962 0.883053 O\n0.444909 0.116947 0.674073 O\n0.557126 0.729164 0.174073 O\n0.944909 0.174073 0.616947 O\n0.442874 0.172038 0.116947 O\n0.057126 0.383053 0.327962 O\n0.944909 0.770836 0.827962 O\n0.942874 0.325927 0.770836 O\n0.444909 0.327962 0.270836 O\n0.942874 0.616947 0.672038 O\n0.055091 0.229164 0.172038 O\n0.057126 0.674073 0.229164 O\n0.555091 0.672038 0.729164 O\n0.369063 0.693838 0.171416 O\n0.477578 0.302353 0.671416 O\n0.869063 0.671416 0.193838 O\n0.522422 0.824774 0.693838 O\n0.630937 0.306162 0.828584 O\n0.522422 0.697647 0.328584 O\n0.130937 0.328584 0.806162 O\n0.477578 0.175226 0.306162 O\n0.022422 0.193838 0.324774 O\n0.130937 0.802353 0.824774 O\n0.977578 0.171416 0.802353 O\n0.630937 0.324774 0.302353 O\n0.977578 0.806162 0.675226 O\n0.869063 0.197647 0.175226 O\n0.022422 0.828584 0.197647 O\n0.369063 0.675226 0.697647 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Sr",
"Al",
"Mo",
"O"
],
"chemical_system": "Al-Mo-O-Sr",
"density": 3.309242467764618,
"density_atomic": 0.06225567235702281,
"volume": 3469.56336382148,
"volume_molar": 9.673240255866688,
"formula_full": "Sr32 Al48 Mo8 O128",
"formula_reduced": "Sr4Al6MoO16",
"formula_anonymous": "AB4C6D16",
"energy": -1665.5713508299998,
"energy_per_atom": -7.710978476064814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1552.01935083,
"band_gap": 3.5625,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.100000Z",
"spacegroup": 142
},
{
"id": "mp-1203908",
"created_at": "2022-09-04T14:45:31.233066Z",
"structure_string": "Ga24 P24 H48 C8 N8 O104\n1.0\n-10.406787 0.000000 0.000000\n-0.000000 0.000000 -14.385952\n0.000000 -17.252111 0.000000\nGa P H C N O\n24 24 48 8 8 104\ndirect\n0.383177 0.743092 0.805542 Ga\n0.883177 0.256908 0.694458 Ga\n0.616823 0.756908 0.305542 Ga\n0.116823 0.243092 0.194458 Ga\n0.616823 0.256908 0.194458 Ga\n0.116823 0.743092 0.305542 Ga\n0.383177 0.243092 0.694458 Ga\n0.883177 0.756908 0.805542 Ga\n0.379807 0.560100 0.105135 Ga\n0.879807 0.439900 0.394865 Ga\n0.620193 0.939900 0.605135 Ga\n0.120193 0.060100 0.894865 Ga\n0.620193 0.439900 0.894865 Ga\n0.120193 0.560100 0.605135 Ga\n0.379807 0.060100 0.394865 Ga\n0.879807 0.939900 0.105135 Ga\n0.156644 0.972440 0.692082 Ga\n0.656644 0.027560 0.807918 Ga\n0.843356 0.527560 0.192082 Ga\n0.343356 0.472440 0.307918 Ga\n0.843356 0.027560 0.307918 Ga\n0.343356 0.972440 0.192082 Ga\n0.156644 0.472440 0.807918 Ga\n0.656644 0.527560 0.692082 Ga\n0.134207 0.752671 0.699553 P\n0.634207 0.247329 0.800447 P\n0.865793 0.747329 0.199553 P\n0.365793 0.252671 0.300447 P\n0.865793 0.247329 0.300447 P\n0.365793 0.752671 0.199553 P\n0.134207 0.252671 0.800447 P\n0.634207 0.747329 0.699553 P\n0.368360 0.566627 0.915569 P\n0.868360 0.433373 0.584431 P\n0.631640 0.933373 0.415569 P\n0.131640 0.066627 0.084431 P\n0.631640 0.433373 0.084431 P\n0.131640 0.566627 0.415569 P\n0.368360 0.066627 0.584431 P\n0.868360 0.933373 0.915569 P\n0.367322 0.954800 0.844013 P\n0.867322 0.045200 0.655987 P\n0.632678 0.545200 0.344013 P\n0.132678 0.454800 0.155987 P\n0.632678 0.045200 0.155987 P\n0.132678 0.954800 0.344013 P\n0.367322 0.454800 0.655987 P\n0.867322 0.545200 0.844013 P\n0.476537 0.632041 0.460473 H\n0.976537 0.367959 0.039527 H\n0.523463 0.867959 0.960473 H\n0.023463 0.132041 0.539527 H\n0.523463 0.367959 0.539527 H\n0.023463 0.632041 0.960473 H\n0.476537 0.132041 0.039527 H\n0.976537 0.867959 0.460473 H\n0.493326 0.628203 0.557377 H\n0.993326 0.371797 0.942623 H\n0.506674 0.871797 0.057377 H\n0.006674 0.128203 0.442623 H\n0.506674 0.371797 0.442623 H\n0.006674 0.628203 0.057377 H\n0.493326 0.128203 0.942623 H\n0.993326 0.871797 0.557377 H\n0.351467 0.606036 0.517251 H\n0.851467 0.393964 0.982749 H\n0.648533 0.893964 0.017251 H\n0.148533 0.106036 0.482749 H\n0.648533 0.393964 0.482749 H\n0.148533 0.606036 0.017251 H\n0.351467 0.106036 0.982749 H\n0.851467 0.893964 0.517251 H\n0.484970 0.789154 0.513507 H\n0.984970 0.210846 0.986493 H\n0.515030 0.710846 0.013507 H\n0.015030 0.289154 0.486493 H\n0.515030 0.210846 0.486493 H\n0.015030 0.789154 0.013507 H\n0.484970 0.289154 0.986493 H\n0.984970 0.710846 0.513507 H\n0.335639 0.764475 0.467265 H\n0.835639 0.235525 0.032735 H\n0.664361 0.735525 0.967265 H\n0.164361 0.264475 0.532735 H\n0.664361 0.235525 0.532735 H\n0.164361 0.764475 0.967265 H\n0.335639 0.264475 0.032735 H\n0.835639 0.735525 0.467265 H\n0.345721 0.760769 0.570349 H\n0.845721 0.239231 0.929651 H\n0.654279 0.739231 0.070348 H\n0.154279 0.260769 0.429652 H\n0.654279 0.239231 0.429652 H\n0.154279 0.760769 0.070348 H\n0.345721 0.260769 0.929651 H\n0.845721 0.739231 0.570349 H\n0.397349 0.747637 0.516391 C\n0.897349 0.252363 0.983609 C\n0.602651 0.752363 0.016391 C\n0.102651 0.247637 0.483609 C\n0.602651 0.252363 0.483609 C\n0.102651 0.747637 0.016391 C\n0.397349 0.247637 0.983609 C\n0.897349 0.752363 0.516391 C\n0.432664 0.647262 0.512655 N\n0.932664 0.352738 0.987345 N\n0.567336 0.852738 0.012655 N\n0.067336 0.147262 0.487345 N\n0.567336 0.352738 0.487345 N\n0.067336 0.647262 0.012655 N\n0.432664 0.147262 0.987345 N\n0.932664 0.852738 0.512655 N\n0.351455 0.604216 0.998644 O\n0.851455 0.395784 0.501356 O\n0.648545 0.895784 0.498644 O\n0.148545 0.104216 0.001356 O\n0.648545 0.395784 0.001356 O\n0.148545 0.604216 0.498644 O\n0.351455 0.104216 0.501356 O\n0.851455 0.895784 0.998644 O\n0.402868 0.850879 0.863755 O\n0.902868 0.149121 0.636245 O\n0.597132 0.649121 0.363755 O\n0.097132 0.350879 0.136245 O\n0.597132 0.149121 0.136245 O\n0.097132 0.850879 0.363755 O\n0.402868 0.350879 0.636245 O\n0.902868 0.649121 0.863755 O\n0.317737 0.964576 0.759808 O\n0.817737 0.035424 0.740192 O\n0.682263 0.535424 0.259808 O\n0.182263 0.464576 0.240192 O\n0.682263 0.035424 0.240192 O\n0.182263 0.964576 0.259808 O\n0.317737 0.464576 0.740192 O\n0.817737 0.535424 0.759808 O\n0.232251 0.544910 0.884951 O\n0.732251 0.455090 0.615049 O\n0.767749 0.955090 0.384951 O\n0.267749 0.044910 0.115049 O\n0.767749 0.455090 0.115049 O\n0.267749 0.544910 0.384951 O\n0.232251 0.044910 0.615049 O\n0.732251 0.955090 0.884951 O\n0.266747 0.984438 0.905461 O\n0.766747 0.015562 0.594539 O\n0.733253 0.515562 0.405461 O\n0.233253 0.484438 0.094539 O\n0.733253 0.015562 0.094539 O\n0.233253 0.984438 0.405461 O\n0.266747 0.484438 0.594539 O\n0.766747 0.515562 0.905461 O\n0.167126 0.847648 0.663244 O\n0.667126 0.152352 0.836756 O\n0.832874 0.652352 0.163244 O\n0.332874 0.347648 0.336756 O\n0.832874 0.152352 0.336756 O\n0.332874 0.847648 0.163244 O\n0.167126 0.347648 0.836756 O\n0.667126 0.652352 0.663244 O\n0.164396 0.682198 0.635115 O\n0.664396 0.317802 0.864885 O\n0.835604 0.817802 0.135115 O\n0.335604 0.182198 0.364885 O\n0.835604 0.317802 0.364885 O\n0.335604 0.682198 0.135115 O\n0.164396 0.182198 0.864885 O\n0.664396 0.817802 0.635115 O\n0.433538 0.644487 0.866095 O\n0.933538 0.355513 0.633905 O\n0.566462 0.855513 0.366095 O\n0.066462 0.144487 0.133905 O\n0.566462 0.355513 0.133905 O\n0.066462 0.644487 0.366095 O\n0.433538 0.144487 0.633905 O\n0.933538 0.855513 0.866095 O\n0.487718 0.014698 0.857884 O\n0.987718 0.985302 0.642116 O\n0.512282 0.485302 0.357884 O\n0.012282 0.514698 0.142116 O\n0.512282 0.985302 0.142116 O\n0.012282 0.014698 0.357884 O\n0.487718 0.514698 0.642116 O\n0.987718 0.485302 0.857884 O\n0.101055 0.023321 0.784915 O\n0.601055 0.976679 0.715085 O\n0.898945 0.476679 0.284915 O\n0.398945 0.523321 0.215085 O\n0.898945 0.976679 0.215085 O\n0.398945 0.023321 0.284915 O\n0.101055 0.523321 0.715085 O\n0.601055 0.476679 0.784915 O\n0.451746 0.478027 0.914697 O\n0.951746 0.521973 0.585303 O\n0.548254 0.021973 0.414697 O\n0.048254 0.978027 0.085303 O\n0.548254 0.521973 0.085303 O\n0.048254 0.478027 0.414697 O\n0.451746 0.978027 0.585303 O\n0.951746 0.021973 0.914697 O\n0.213527 0.733963 0.774468 O\n0.713527 0.266037 0.725532 O\n0.786473 0.766037 0.274468 O\n0.286473 0.233963 0.225532 O\n0.786473 0.266037 0.225532 O\n0.286473 0.733963 0.274468 O\n0.213527 0.233963 0.725532 O\n0.713527 0.766037 0.774468 O\n0.989336 0.748501 0.720334 O\n0.489336 0.251499 0.779666 O\n0.010664 0.751499 0.220334 O\n0.510664 0.248501 0.279666 O\n0.010664 0.251499 0.279666 O\n0.510664 0.748501 0.220334 O\n0.989336 0.248501 0.779666 O\n0.489336 0.751499 0.720334 O\n",
"nsites": 216,
"nelements": 6,
"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-H-N-O-P",
"density": 2.7884255170323224,
"density_atomic": 0.08362887118293001,
"volume": 2582.840075977123,
"volume_molar": 7.201030786158949,
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{
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{
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"created_at": "2022-09-04T14:45:39.516633Z",
"structure_string": "Na12 Mn4 P12 H96 O88\n1.0\n14.818344 0.000000 0.000000\n0.000000 9.321580 0.000000\n-14.807462 0.000000 15.247329\nNa Mn P H O\n12 4 12 96 88\ndirect\n0.431682 0.462640 0.290389 Na\n0.568318 0.962640 0.209611 Na\n0.568318 0.537360 0.709611 Na\n0.431682 0.037360 0.790389 Na\n0.684492 0.197077 0.797430 Na\n0.315508 0.697077 0.702570 Na\n0.315508 0.802923 0.202570 Na\n0.684492 0.302923 0.297430 Na\n0.191402 0.260937 0.436865 Na\n0.808598 0.760937 0.063135 Na\n0.808598 0.739063 0.563135 Na\n0.191402 0.239063 0.936865 Na\n0.930909 0.041583 0.182698 Mn\n0.069091 0.541583 0.317302 Mn\n0.069091 0.958417 0.817302 Mn\n0.930909 0.458417 0.682698 Mn\n0.696584 0.278671 0.088861 P\n0.303416 0.778671 0.411139 P\n0.303416 0.721329 0.911139 P\n0.696584 0.221329 0.588861 P\n0.003776 0.269306 0.097090 P\n0.996224 0.769306 0.402910 P\n0.996224 0.730694 0.902910 P\n0.003776 0.230694 0.597090 P\n0.742114 0.154322 0.982604 P\n0.257886 0.654322 0.517396 P\n0.257886 0.845678 0.017396 P\n0.742114 0.345678 0.482604 P\n0.153827 0.543003 0.173462 H\n0.846173 0.043003 0.326538 H\n0.846173 0.456997 0.826538 H\n0.153827 0.956997 0.673462 H\n0.425216 0.292047 0.691122 H\n0.574784 0.792047 0.808878 H\n0.574784 0.707953 0.308878 H\n0.425216 0.207953 0.191122 H\n0.746913 0.779413 0.825743 H\n0.253087 0.279413 0.674257 H\n0.253087 0.220587 0.174257 H\n0.746913 0.720587 0.325743 H\n0.458315 0.302332 0.028260 H\n0.541685 0.802332 0.471740 H\n0.541685 0.697668 0.971740 H\n0.458315 0.197668 0.528260 H\n0.941386 0.119338 0.846351 H\n0.058614 0.619338 0.653649 H\n0.058614 0.880662 0.153649 H\n0.941386 0.380662 0.346351 H\n0.435358 0.237967 0.626022 H\n0.564642 0.737967 0.873978 H\n0.564642 0.762033 0.373978 H\n0.435358 0.262033 0.126022 H\n0.707019 0.525971 0.897626 H\n0.292981 0.025971 0.602374 H\n0.292981 0.474029 0.102374 H\n0.707019 0.974029 0.397626 H\n0.906172 0.555069 0.023704 H\n0.093828 0.055069 0.476296 H\n0.093828 0.444931 0.976296 H\n0.906172 0.944931 0.523704 H\n0.129608 0.300649 0.270064 H\n0.870392 0.800649 0.229936 H\n0.870392 0.699351 0.729936 H\n0.129608 0.199351 0.770064 H\n0.366579 0.436167 0.981545 H\n0.633421 0.936167 0.518455 H\n0.633421 0.563833 0.018455 H\n0.366579 0.063833 0.481545 H\n0.635698 0.858352 0.738039 H\n0.364302 0.358352 0.761961 H\n0.364302 0.141648 0.261961 H\n0.635698 0.641648 0.238039 H\n0.126863 0.184017 0.538262 H\n0.873137 0.684017 0.961738 H\n0.873137 0.815983 0.461738 H\n0.126863 0.315983 0.038262 H\n0.916409 0.197215 0.767348 H\n0.083591 0.697215 0.732652 H\n0.083591 0.802785 0.232652 H\n0.916409 0.302785 0.267348 H\n0.843923 0.501828 0.148858 H\n0.156077 0.001828 0.351142 H\n0.156077 0.498172 0.851142 H\n0.843923 0.998172 0.648858 H\n0.260787 0.386239 0.344720 H\n0.739213 0.886239 0.155280 H\n0.739213 0.613761 0.655280 H\n0.260787 0.113761 0.844720 H\n0.952154 0.496700 0.147291 H\n0.047846 0.996700 0.352709 H\n0.047846 0.503300 0.852709 H\n0.952154 0.003300 0.647291 H\n0.658378 0.020269 0.663587 H\n0.341622 0.520269 0.836413 H\n0.341622 0.979731 0.336413 H\n0.658378 0.479731 0.163587 H\n0.949008 0.127225 0.953366 H\n0.050992 0.627225 0.546634 H\n0.050992 0.872775 0.046634 H\n0.949008 0.372775 0.453366 H\n0.624166 0.113613 0.364893 H\n0.375834 0.613613 0.135107 H\n0.375834 0.886387 0.635107 H\n0.624166 0.386387 0.864893 H\n0.219597 0.627535 0.259026 H\n0.780403 0.127535 0.240974 H\n0.780403 0.372465 0.740974 H\n0.219597 0.872465 0.759026 H\n0.100567 0.022800 0.095890 H\n0.899433 0.522800 0.404110 H\n0.899433 0.977200 0.904110 H\n0.100567 0.477200 0.595890 H\n0.468548 0.378003 0.445511 H\n0.531452 0.878003 0.054489 H\n0.531452 0.621997 0.554489 H\n0.468548 0.121997 0.945511 H\n0.414450 0.535108 0.412801 H\n0.585550 0.035108 0.087199 H\n0.585550 0.464892 0.587199 H\n0.414450 0.964892 0.912801 H\n0.530381 0.042070 0.635050 H\n0.469619 0.542070 0.864950 H\n0.469619 0.957930 0.364950 H\n0.530381 0.457930 0.135050 H\n0.811745 0.197724 0.171567 O\n0.188255 0.697724 0.328433 O\n0.188255 0.802276 0.828433 O\n0.811745 0.302276 0.671567 O\n0.785233 0.019754 0.036982 O\n0.214767 0.519754 0.463018 O\n0.214767 0.980246 0.963018 O\n0.785233 0.480246 0.536982 O\n0.841815 0.630273 0.983700 O\n0.158185 0.130273 0.516300 O\n0.158185 0.369727 0.016300 O\n0.841815 0.869727 0.483700 O\n0.010437 0.432961 0.104686 O\n0.989563 0.932961 0.395314 O\n0.989563 0.567039 0.895314 O\n0.010437 0.067039 0.604686 O\n0.176931 0.361801 0.323263 O\n0.823069 0.861801 0.176737 O\n0.823069 0.638199 0.676737 O\n0.176931 0.138199 0.823263 O\n0.702982 0.439857 0.105884 O\n0.297018 0.939857 0.394116 O\n0.297018 0.560143 0.894116 O\n0.702982 0.060143 0.605884 O\n0.227591 0.604767 0.217860 O\n0.772409 0.104767 0.282140 O\n0.772409 0.395233 0.782140 O\n0.227591 0.895233 0.717860 O\n0.924244 0.547426 0.172893 O\n0.075756 0.047426 0.327107 O\n0.075756 0.452574 0.827107 O\n0.924244 0.952574 0.672893 O\n0.892017 0.083366 0.894748 O\n0.107983 0.583366 0.605252 O\n0.107983 0.916634 0.105252 O\n0.892017 0.416634 0.394748 O\n0.027708 0.196717 0.172321 O\n0.972292 0.696717 0.327679 O\n0.972292 0.803283 0.827679 O\n0.027708 0.303283 0.672321 O\n0.394967 0.356297 0.023000 O\n0.605033 0.856297 0.477000 O\n0.605033 0.643703 0.977000 O\n0.394967 0.143703 0.523000 O\n0.978653 0.140157 0.821907 O\n0.021347 0.640157 0.678093 O\n0.021347 0.859843 0.178093 O\n0.978653 0.359843 0.321907 O\n0.572688 0.207014 0.047372 O\n0.427312 0.707014 0.452628 O\n0.427312 0.792986 0.952628 O\n0.572688 0.292986 0.547372 O\n0.704979 0.274826 0.016106 O\n0.295021 0.774826 0.483894 O\n0.295021 0.725174 0.983894 O\n0.704979 0.225174 0.516106 O\n0.639469 0.148328 0.884508 O\n0.360531 0.648328 0.615492 O\n0.360531 0.851672 0.115492 O\n0.639469 0.351672 0.384508 O\n0.082260 0.206366 0.080794 O\n0.917740 0.706366 0.419206 O\n0.917740 0.793634 0.919206 O\n0.082260 0.293634 0.580794 O\n0.859162 0.231341 0.004787 O\n0.140838 0.731341 0.495213 O\n0.140838 0.768659 0.995213 O\n0.859162 0.268659 0.504787 O\n0.406299 0.436281 0.391478 O\n0.593701 0.936281 0.108522 O\n0.593701 0.563719 0.608522 O\n0.406299 0.063719 0.891478 O\n0.618834 0.016773 0.686780 O\n0.381166 0.516773 0.813220 O\n0.381166 0.983227 0.313220 O\n0.618834 0.483227 0.186780 O\n0.629998 0.476812 0.844744 O\n0.370002 0.976812 0.655256 O\n0.370002 0.523188 0.155256 O\n0.629998 0.023188 0.344744 O\n0.477850 0.298032 0.677885 O\n0.522150 0.798032 0.822115 O\n0.522150 0.701968 0.322115 O\n0.477850 0.201968 0.177885 O\n0.654640 0.775262 0.775299 O\n0.345360 0.275262 0.724701 O\n0.345360 0.224738 0.224701 O\n0.654640 0.724738 0.275299 O\n",
"nsites": 212,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Mn-Na-O-P",
"density": 1.8701877176335302,
"density_atomic": 0.10065906358184828,
"volume": 2106.119334476202,
"volume_molar": 5.982710891308117,
"formula_full": "Na12 Mn4 P12 H96 O88",
"formula_reduced": "Na3MnP3(H12O11)2",
"formula_anonymous": "AB3C3D22E24",
"energy": -1238.9748932999998,
"energy_per_atom": -5.84422119481132,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1171.8468933,
"band_gap": 4.0147,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.2959077,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.495000Z",
"spacegroup": 14
}
]
}