HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12181",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12179",
"results": [
{
"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,
"formula_full": "Ga24 P24 H48 C8 N8 O104",
"formula_reduced": "Ga3P3H6CNO13",
"formula_anonymous": "ABC3D3E6F13",
"energy": -1417.42386616,
"energy_per_atom": -6.562147528518518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1343.08786616,
"band_gap": 0.5267,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.925000Z",
"spacegroup": 61
},
{
"id": "mp-14865",
"created_at": "2022-09-04T14:46:27.881165Z",
"structure_string": "Sr32 Al48 W8 O128\n1.0\n-9.556493 -9.556493 9.488089\n-9.556493 9.556493 -9.488089\n9.556493 -9.556493 -9.488089\nSr Al W O\n32 48 8 128\ndirect\n0.505809 0.752905 0.502905 Sr\n0.750000 0.497095 0.002905 Sr\n0.005809 0.002905 0.252905 Sr\n0.250000 0.747095 0.752905 Sr\n0.494191 0.247095 0.497095 Sr\n0.250000 0.502905 0.997095 Sr\n0.994191 0.997095 0.747095 Sr\n0.750000 0.252905 0.247095 Sr\n0.009331 0.504665 0.254665 Sr\n0.750000 0.745335 0.754665 Sr\n0.509331 0.754665 0.004665 Sr\n0.250000 0.995335 0.504665 Sr\n0.990669 0.495335 0.745335 Sr\n0.250000 0.254665 0.245335 Sr\n0.490669 0.245335 0.995335 Sr\n0.750000 0.004665 0.495335 Sr\n0.244937 0.738099 0.240433 Sr\n0.502334 0.495497 0.740433 Sr\n0.744937 0.740433 0.238099 Sr\n0.497666 0.993162 0.738099 Sr\n0.755063 0.261901 0.759567 Sr\n0.497666 0.504503 0.259567 Sr\n0.255063 0.259567 0.761901 Sr\n0.502334 0.006838 0.261901 Sr\n0.997666 0.238099 0.493162 Sr\n0.255063 0.995497 0.993162 Sr\n0.002334 0.240433 0.995497 Sr\n0.755063 0.493162 0.495497 Sr\n0.002334 0.761901 0.506838 Sr\n0.744937 0.004503 0.006838 Sr\n0.997666 0.759567 0.004503 Sr\n0.244937 0.506838 0.504503 Sr\n0.878708 0.507723 0.879130 Al\n0.371406 0.500421 0.379130 Al\n0.378708 0.379130 0.007723 Al\n0.628594 0.129015 0.507723 Al\n0.121292 0.492277 0.120870 Al\n0.628594 0.499579 0.620870 Al\n0.621292 0.620870 0.992277 Al\n0.371406 0.870985 0.492277 Al\n0.128594 0.007723 0.629015 Al\n0.621292 0.000421 0.129015 Al\n0.871406 0.879130 0.000421 Al\n0.121292 0.629015 0.500421 Al\n0.871406 0.992277 0.370985 Al\n0.378708 0.999579 0.870985 Al\n0.128594 0.120870 0.999579 Al\n0.878708 0.370985 0.499579 Al\n0.879071 0.375209 0.002350 Al\n0.627141 0.623278 0.502350 Al\n0.379071 0.502350 0.875209 Al\n0.372859 0.996137 0.375209 Al\n0.120929 0.624791 0.997650 Al\n0.372859 0.376722 0.497650 Al\n0.620929 0.497650 0.124791 Al\n0.627141 0.003863 0.624791 Al\n0.872859 0.875209 0.496137 Al\n0.620929 0.123278 0.996137 Al\n0.127141 0.002350 0.123278 Al\n0.120929 0.496137 0.623278 Al\n0.127141 0.124791 0.503863 Al\n0.379071 0.876722 0.003863 Al\n0.872859 0.997650 0.876722 Al\n0.879071 0.503863 0.376722 Al\n0.256667 0.628333 0.378333 Al\n0.750000 0.621667 0.878333 Al\n0.756667 0.878333 0.128333 Al\n0.250000 0.871667 0.628333 Al\n0.743333 0.371667 0.621667 Al\n0.250000 0.378333 0.121667 Al\n0.243333 0.121667 0.871667 Al\n0.750000 0.128333 0.371667 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\n0.501710 0.751710 0.250000 W\n0.498290 0.248290 0.750000 W\n0.001710 0.750000 0.251710 W\n0.501710 0.750000 0.751710 W\n0.998290 0.250000 0.748290 W\n0.498290 0.250000 0.248290 W\n0.001710 0.251710 0.250000 W\n0.998290 0.748290 0.750000 W\n0.999963 0.589066 0.913755 O\n0.324689 0.413792 0.413755 O\n0.499963 0.413755 0.089066 O\n0.675311 0.089103 0.589066 O\n0.000037 0.410934 0.086245 O\n0.675311 0.586208 0.586245 O\n0.500037 0.586245 0.910934 O\n0.324689 0.910897 0.410934 O\n0.175311 0.089066 0.589103 O\n0.500037 0.913792 0.089103 O\n0.824689 0.913755 0.913792 O\n0.000037 0.589103 0.413792 O\n0.824689 0.910934 0.410897 O\n0.499963 0.086208 0.910897 O\n0.175311 0.086245 0.086208 O\n0.999963 0.410897 0.586208 O\n0.858106 0.428957 0.928320 O\n0.499363 0.570214 0.428320 O\n0.358106 0.428320 0.928957 O\n0.500637 0.070851 0.428957 O\n0.141894 0.571043 0.071680 O\n0.500637 0.429786 0.571680 O\n0.641894 0.571680 0.071043 O\n0.499363 0.929149 0.571043 O\n0.000637 0.928957 0.570851 O\n0.641894 0.070214 0.070851 O\n0.999363 0.928320 0.070214 O\n0.141894 0.570851 0.570214 O\n0.999363 0.071043 0.429149 O\n0.358106 0.929786 0.929149 O\n0.000637 0.071680 0.929786 O\n0.858106 0.429149 0.429786 O\n0.837573 0.588508 0.927485 O\n0.338978 0.589913 0.427485 O\n0.337573 0.427485 0.088508 O\n0.661022 0.250935 0.588508 O\n0.162427 0.411492 0.072515 O\n0.661022 0.410087 0.572515 O\n0.662427 0.572515 0.911492 O\n0.338978 0.749065 0.411492 O\n0.161022 0.088508 0.750935 O\n0.662427 0.089913 0.250935 O\n0.838978 0.927485 0.089913 O\n0.162427 0.750935 0.589913 O\n0.838978 0.911492 0.249065 O\n0.337573 0.910087 0.749065 O\n0.161022 0.072515 0.910087 O\n0.837573 0.249065 0.410087 O\n0.829686 0.409497 0.079023 O\n0.669526 0.749337 0.579023 O\n0.329686 0.579023 0.909497 O\n0.330474 0.079811 0.409497 O\n0.170314 0.590503 0.920977 O\n0.330474 0.250663 0.420977 O\n0.670314 0.420977 0.090503 O\n0.669526 0.920189 0.590503 O\n0.830474 0.909497 0.579811 O\n0.670314 0.249337 0.079811 O\n0.169526 0.079023 0.249337 O\n0.170314 0.579811 0.749337 O\n0.169526 0.090503 0.420189 O\n0.329686 0.750663 0.920189 O\n0.830474 0.920977 0.750663 O\n0.829686 0.420189 0.250663 O\n0.170429 0.750346 0.083143 O\n0.332797 0.412714 0.583143 O\n0.670429 0.583143 0.250346 O\n0.667203 0.079917 0.750346 O\n0.829571 0.249654 0.916857 O\n0.667203 0.587286 0.416857 O\n0.329571 0.416857 0.749654 O\n0.332797 0.920083 0.249654 O\n0.167203 0.250346 0.579917 O\n0.329571 0.912714 0.079917 O\n0.832797 0.083143 0.912714 O\n0.829571 0.579917 0.412714 O\n0.832797 0.749654 0.420083 O\n0.670429 0.087286 0.920083 O\n0.167203 0.916857 0.087286 O\n0.170429 0.420083 0.587286 O\n0.178750 0.568912 0.249927 O\n0.681015 0.571177 0.749927 O\n0.678750 0.749927 0.068912 O\n0.318985 0.890162 0.568912 O\n0.821250 0.431088 0.750073 O\n0.318985 0.428823 0.250073 O\n0.321250 0.250073 0.931088 O\n0.681015 0.109838 0.431088 O\n0.818985 0.068912 0.390162 O\n0.321250 0.071177 0.890162 O\n0.181015 0.249927 0.071177 O\n0.821250 0.390162 0.571177 O\n0.181015 0.931088 0.609838 O\n0.678750 0.928823 0.109838 O\n0.818985 0.750073 0.928823 O\n0.178750 0.609838 0.428823 O\n0.558119 0.885362 0.328294 O\n0.442932 0.270175 0.828294 O\n0.058119 0.828294 0.385362 O\n0.557068 0.827243 0.885362 O\n0.441881 0.114638 0.671706 O\n0.557068 0.729825 0.171706 O\n0.941881 0.171706 0.614638 O\n0.442932 0.172757 0.114638 O\n0.057068 0.385362 0.327243 O\n0.941881 0.770175 0.827243 O\n0.942932 0.328294 0.770175 O\n0.441881 0.327243 0.270175 O\n0.942932 0.614638 0.672757 O\n0.058119 0.229825 0.172757 O\n0.057068 0.671706 0.229825 O\n0.558119 0.672757 0.729825 O\n0.368791 0.695783 0.172232 O\n0.476450 0.303442 0.672232 O\n0.868791 0.672232 0.195783 O\n0.523550 0.826992 0.695783 O\n0.631209 0.304217 0.827768 O\n0.523550 0.696558 0.327768 O\n0.131209 0.327768 0.804217 O\n0.476450 0.173008 0.304217 O\n0.023550 0.195783 0.326992 O\n0.131209 0.803442 0.826992 O\n0.976450 0.172232 0.803442 O\n0.631209 0.326992 0.303442 O\n0.976450 0.804217 0.673008 O\n0.868791 0.196558 0.173008 O\n0.023550 0.827768 0.196558 O\n0.368791 0.673008 0.696558 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Sr",
"Al",
"W",
"O"
],
"chemical_system": "Al-O-Sr-W",
"density": 3.649482289351125,
"density_atomic": 0.06231863296283307,
"volume": 3466.0580588926387,
"volume_molar": 9.663467367122147,
"formula_full": "Sr32 Al48 W8 O128",
"formula_reduced": "Sr4Al6WO16",
"formula_anonymous": "AB4C6D16",
"energy": -1685.55706301,
"energy_per_atom": -7.803504921342593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1562.11706301,
"band_gap": 3.6824,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.410000Z",
"spacegroup": 142
},
{
"id": "mp-1197708",
"created_at": "2022-09-04T14:47:07.198448Z",
"structure_string": "Ca24 Mg24 B48 O120\n1.0\n0.000000 5.546634 0.000000\n0.000000 0.000000 11.214428\n36.501678 0.000000 0.000000\nCa Mg B O\n24 24 48 120\ndirect\n0.973154 0.120276 0.947861 Ca\n0.473154 0.879724 0.052139 Ca\n0.473154 0.379724 0.947861 Ca\n0.973154 0.620276 0.052139 Ca\n0.280934 0.618145 0.887063 Ca\n0.780934 0.381855 0.112937 Ca\n0.780934 0.881855 0.887063 Ca\n0.280934 0.118145 0.112937 Ca\n0.209444 0.127146 0.780881 Ca\n0.709444 0.872854 0.219119 Ca\n0.709444 0.372854 0.780881 Ca\n0.209444 0.627146 0.219119 Ca\n0.982872 0.872941 0.722169 Ca\n0.482872 0.127059 0.277831 Ca\n0.482872 0.627059 0.722169 Ca\n0.982872 0.372941 0.277831 Ca\n0.907576 0.381326 0.614956 Ca\n0.407576 0.618674 0.385044 Ca\n0.407576 0.118674 0.614956 Ca\n0.907576 0.881326 0.385044 Ca\n0.225878 0.880425 0.553356 Ca\n0.725878 0.119575 0.446644 Ca\n0.725878 0.619575 0.553356 Ca\n0.225878 0.380425 0.446644 Ca\n0.000638 0.869651 0.995613 Mg\n0.500638 0.130349 0.004387 Mg\n0.500638 0.630349 0.995613 Mg\n0.000638 0.369651 0.004387 Mg\n0.234340 0.871804 0.830521 Mg\n0.734340 0.128196 0.169479 Mg\n0.734340 0.628196 0.830521 Mg\n0.234340 0.371804 0.169479 Mg\n0.231073 0.371206 0.839073 Mg\n0.731073 0.628794 0.160927 Mg\n0.731073 0.128794 0.839073 Mg\n0.231073 0.871206 0.160927 Mg\n0.956193 0.627750 0.664011 Mg\n0.456193 0.372250 0.335989 Mg\n0.456193 0.872250 0.664011 Mg\n0.956193 0.127750 0.335989 Mg\n0.955117 0.127796 0.672078 Mg\n0.455117 0.872204 0.327922 Mg\n0.455117 0.372204 0.672078 Mg\n0.955117 0.627796 0.327922 Mg\n0.185566 0.631460 0.495864 Mg\n0.685566 0.368540 0.504136 Mg\n0.685566 0.868540 0.495864 Mg\n0.185566 0.131460 0.504136 Mg\n0.187292 0.384767 0.526652 B\n0.687292 0.615233 0.473348 B\n0.687292 0.115233 0.526652 B\n0.187292 0.884767 0.473348 B\n0.217883 0.622904 0.809844 B\n0.717883 0.377096 0.190156 B\n0.717883 0.877096 0.809844 B\n0.217883 0.122904 0.190156 B\n0.999712 0.618209 0.974377 B\n0.499712 0.381791 0.025623 B\n0.499712 0.881791 0.974377 B\n0.999712 0.118209 0.025623 B\n0.472806 0.126358 0.692991 B\n0.972806 0.873642 0.307009 B\n0.972806 0.373642 0.692991 B\n0.472806 0.626358 0.307009 B\n0.446686 0.615627 0.643507 B\n0.946686 0.384373 0.356493 B\n0.946686 0.884373 0.643507 B\n0.446686 0.115627 0.356493 B\n0.237294 0.116393 0.859259 B\n0.737294 0.883607 0.140741 B\n0.737294 0.383607 0.859259 B\n0.237294 0.616393 0.140741 B\n0.184168 0.623807 0.588193 B\n0.684168 0.376192 0.411807 B\n0.684168 0.876193 0.588193 B\n0.184168 0.123808 0.411807 B\n0.239381 0.876268 0.920207 B\n0.739381 0.123732 0.079793 B\n0.739381 0.623732 0.920207 B\n0.239381 0.376268 0.079793 B\n0.453423 0.378311 0.580902 B\n0.953423 0.621689 0.419098 B\n0.953423 0.121689 0.580902 B\n0.453423 0.878311 0.419098 B\n0.444666 0.881667 0.755409 B\n0.944666 0.118333 0.244591 B\n0.944666 0.618333 0.755409 B\n0.444666 0.381667 0.244591 B\n0.498682 0.124497 0.914351 B\n0.998682 0.875503 0.085649 B\n0.998682 0.375503 0.914351 B\n0.498682 0.624497 0.085649 B\n0.249167 0.379048 0.747489 B\n0.749167 0.620952 0.252511 B\n0.749167 0.120952 0.747489 B\n0.249167 0.879048 0.252511 B\n0.468960 0.331351 0.615401 O\n0.968960 0.668649 0.384599 O\n0.968960 0.168649 0.615401 O\n0.468960 0.831351 0.384599 O\n0.014640 0.368631 0.731572 O\n0.514640 0.631369 0.268428 O\n0.514640 0.131369 0.731572 O\n0.014640 0.868631 0.268428 O\n0.153039 0.089518 0.561156 O\n0.653039 0.910482 0.438844 O\n0.653039 0.410482 0.561156 O\n0.153039 0.589518 0.438844 O\n0.182048 0.667587 0.553227 O\n0.682048 0.332413 0.446773 O\n0.682048 0.832413 0.553227 O\n0.182048 0.167587 0.446773 O\n0.249277 0.918506 0.775020 O\n0.749277 0.081494 0.224980 O\n0.749277 0.581494 0.775020 O\n0.249277 0.418506 0.224980 O\n0.225044 0.830180 0.885755 O\n0.725044 0.169820 0.114245 O\n0.725044 0.669820 0.885755 O\n0.225044 0.330180 0.114245 O\n0.443324 0.417633 0.728105 O\n0.943324 0.582367 0.271895 O\n0.943324 0.082367 0.728105 O\n0.443324 0.917633 0.271895 O\n0.179664 0.624957 0.771249 O\n0.679664 0.375043 0.228751 O\n0.679664 0.875043 0.771249 O\n0.179664 0.124957 0.228751 O\n0.975059 0.611305 0.935760 O\n0.475059 0.388695 0.064240 O\n0.475059 0.888695 0.935760 O\n0.975059 0.111305 0.064240 O\n0.217937 0.392447 0.565244 O\n0.717937 0.607553 0.434756 O\n0.717937 0.107553 0.565244 O\n0.217937 0.892447 0.434756 O\n0.328543 0.304994 0.507649 O\n0.828543 0.695006 0.492351 O\n0.828543 0.195006 0.507649 O\n0.328543 0.804994 0.492351 O\n0.267321 0.109260 0.897554 O\n0.767321 0.890740 0.102446 O\n0.767321 0.390740 0.897554 O\n0.267321 0.609260 0.102446 O\n0.477776 0.903497 0.606991 O\n0.977776 0.096503 0.393009 O\n0.977776 0.596503 0.606991 O\n0.477776 0.403497 0.393009 O\n0.039448 0.909378 0.939638 O\n0.539448 0.090622 0.060362 O\n0.539448 0.590622 0.939638 O\n0.039448 0.409378 0.060362 O\n0.268164 0.341089 0.783020 O\n0.768164 0.658911 0.216980 O\n0.768164 0.158911 0.783020 O\n0.268164 0.841089 0.216980 O\n0.205551 0.402471 0.895857 O\n0.705551 0.597529 0.104143 O\n0.705551 0.097529 0.895857 O\n0.205551 0.902471 0.104143 O\n0.414418 0.606605 0.605133 O\n0.914418 0.393395 0.394867 O\n0.914418 0.893395 0.605133 O\n0.414418 0.106605 0.394867 O\n0.425312 0.842154 0.720212 O\n0.925312 0.157846 0.279788 O\n0.925312 0.657846 0.720212 O\n0.425312 0.342154 0.279788 O\n0.104933 0.448898 0.671081 O\n0.604933 0.551102 0.328919 O\n0.604933 0.051102 0.671081 O\n0.104933 0.948898 0.328919 O\n0.161170 0.547226 0.992728 O\n0.661170 0.452774 0.007272 O\n0.661170 0.952774 0.992728 O\n0.161170 0.047226 0.007272 O\n0.113188 0.955175 0.661009 O\n0.613188 0.044825 0.338991 O\n0.613188 0.544825 0.661009 O\n0.113188 0.455175 0.338991 O\n0.388412 0.697115 0.824338 O\n0.888412 0.302885 0.175662 O\n0.888412 0.802885 0.824338 O\n0.388412 0.197115 0.175662 O\n0.353700 0.803533 0.992703 O\n0.853700 0.196467 0.007297 O\n0.853700 0.696467 0.992703 O\n0.353700 0.303533 0.007297 O\n0.309249 0.695403 0.663073 O\n0.809249 0.304597 0.336927 O\n0.809249 0.804597 0.663073 O\n0.309249 0.195403 0.336927 O\n0.495149 0.166935 0.949214 O\n0.995149 0.833065 0.050786 O\n0.995149 0.333065 0.949214 O\n0.495149 0.666935 0.050786 O\n0.300123 0.198899 0.678174 O\n0.800123 0.801101 0.321826 O\n0.800123 0.301101 0.678174 O\n0.300123 0.698899 0.321826 O\n0.377719 0.195085 0.839952 O\n0.877719 0.804915 0.160048 O\n0.877719 0.304915 0.839952 O\n0.377719 0.695085 0.160048 O\n0.071420 0.044974 0.841917 O\n0.571420 0.955026 0.158083 O\n0.571420 0.455026 0.841917 O\n0.071420 0.544974 0.158083 O\n0.523464 0.044356 0.508676 O\n0.023464 0.955644 0.491324 O\n0.023464 0.455644 0.508676 O\n0.523464 0.544356 0.491324 O\n0.083002 0.549484 0.831959 O\n0.583002 0.450516 0.168041 O\n0.583002 0.950516 0.831959 O\n0.083002 0.049484 0.168041 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"B",
"O"
],
"chemical_system": "B-Ca-Mg-O",
"density": 2.9137627944647058,
"density_atomic": 0.09513367746185694,
"volume": 2270.48933419612,
"volume_molar": 6.330188131762833,
"formula_full": "Ca24 Mg24 B48 O120",
"formula_reduced": "CaMgB2O5",
"formula_anonymous": "ABC2D5",
"energy": -1676.50526279,
"energy_per_atom": -7.761598438842593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1594.06526279,
"band_gap": 5.3282,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008521,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.883000Z",
"spacegroup": 29
},
{
"id": "mp-1199974",
"created_at": "2022-09-04T14:42:04.521778Z",
"structure_string": "Al24 Pb40 F152\n1.0\n0.000000 0.000000 7.311965\n20.479415 0.000000 -0.000000\n-0.000000 20.479415 0.000000\nAl Pb F\n24 40 152\ndirect\n0.757156 0.750000 0.750000 Al\n0.242844 0.250000 0.250000 Al\n0.251969 0.750000 0.750000 Al\n0.748031 0.250000 0.250000 Al\n0.746866 0.250000 0.750000 Al\n0.746866 0.750000 0.250000 Al\n0.253134 0.750000 0.250000 Al\n0.253134 0.250000 0.750000 Al\n0.990812 0.833080 0.508529 Al\n0.990812 0.666920 0.991471 Al\n0.990812 0.508529 0.666920 Al\n0.990812 0.991471 0.833080 Al\n0.009188 0.166920 0.491471 Al\n0.009188 0.333080 0.008529 Al\n0.009188 0.491471 0.333080 Al\n0.009188 0.008529 0.166920 Al\n0.505641 0.991213 0.334725 Al\n0.505641 0.508787 0.165275 Al\n0.505641 0.334725 0.508787 Al\n0.505641 0.165275 0.991213 Al\n0.494359 0.008787 0.665275 Al\n0.494359 0.491213 0.834725 Al\n0.494359 0.665275 0.491213 Al\n0.494359 0.834725 0.008787 Al\n0.988768 0.914551 0.673251 Pb\n0.988768 0.585449 0.826749 Pb\n0.988768 0.673251 0.585449 Pb\n0.988768 0.826749 0.914551 Pb\n0.011232 0.085449 0.326749 Pb\n0.011232 0.414551 0.173251 Pb\n0.011232 0.326749 0.414551 Pb\n0.011232 0.173251 0.085449 Pb\n0.493865 0.826269 0.609990 Pb\n0.493865 0.673731 0.890010 Pb\n0.493865 0.609990 0.673731 Pb\n0.493865 0.890010 0.826269 Pb\n0.506135 0.173731 0.390010 Pb\n0.506135 0.326269 0.109990 Pb\n0.506135 0.390010 0.326269 Pb\n0.506135 0.109990 0.173731 Pb\n0.997643 0.111479 0.668903 Pb\n0.997643 0.388521 0.831097 Pb\n0.997643 0.668903 0.388521 Pb\n0.997643 0.831097 0.111479 Pb\n0.002357 0.888521 0.331097 Pb\n0.002357 0.611479 0.168903 Pb\n0.002357 0.331097 0.611479 Pb\n0.002357 0.168903 0.888521 Pb\n0.505533 0.829232 0.411459 Pb\n0.505533 0.670768 0.088541 Pb\n0.505533 0.411459 0.670768 Pb\n0.505533 0.088541 0.829232 Pb\n0.494467 0.170768 0.588541 Pb\n0.494467 0.329232 0.911459 Pb\n0.494467 0.588541 0.329232 Pb\n0.494467 0.911459 0.170768 Pb\n0.754218 0.017799 0.492609 Pb\n0.754218 0.482201 0.007391 Pb\n0.754218 0.492609 0.482201 Pb\n0.754218 0.007391 0.017799 Pb\n0.245782 0.982201 0.507391 Pb\n0.245782 0.517799 0.992609 Pb\n0.245782 0.507391 0.517799 Pb\n0.245782 0.992609 0.982201 Pb\n0.004919 0.750000 0.750000 F\n0.995081 0.250000 0.250000 F\n0.504222 0.750000 0.750000 F\n0.495778 0.250000 0.250000 F\n0.749906 0.830130 0.712768 F\n0.749906 0.669870 0.787232 F\n0.749906 0.712768 0.669870 F\n0.749906 0.787232 0.830130 F\n0.250094 0.169870 0.287232 F\n0.250094 0.330130 0.212768 F\n0.250094 0.287232 0.330130 F\n0.250094 0.212768 0.169870 F\n0.259489 0.666643 0.781211 F\n0.259489 0.833357 0.718789 F\n0.259489 0.781211 0.833357 F\n0.259489 0.718789 0.666643 F\n0.740511 0.333357 0.218789 F\n0.740511 0.166643 0.281211 F\n0.740511 0.218789 0.166643 F\n0.740511 0.281211 0.333357 F\n0.000000 0.250000 0.750000 F\n0.000000 0.750000 0.250000 F\n0.753262 0.782386 0.331966 F\n0.753262 0.717614 0.168034 F\n0.753262 0.331966 0.717614 F\n0.753262 0.168034 0.782386 F\n0.246738 0.217614 0.668034 F\n0.246738 0.282386 0.831966 F\n0.246738 0.668034 0.282386 F\n0.246738 0.831966 0.217614 F\n0.753260 0.217431 0.666904 F\n0.753260 0.282569 0.833096 F\n0.753260 0.666904 0.282569 F\n0.753260 0.833096 0.217431 F\n0.246740 0.782569 0.333096 F\n0.246740 0.717431 0.166904 F\n0.246740 0.333096 0.717431 F\n0.246740 0.166904 0.782569 F\n0.500000 0.750000 0.250000 F\n0.500000 0.250000 0.750000 F\n0.161151 0.828065 0.573563 F\n0.161151 0.671935 0.926437 F\n0.161151 0.573563 0.671935 F\n0.161151 0.926437 0.828065 F\n0.838849 0.171935 0.426437 F\n0.838849 0.328065 0.073563 F\n0.838849 0.426437 0.328065 F\n0.838849 0.073563 0.171935 F\n0.168698 0.861159 0.450060 F\n0.168698 0.638841 0.049940 F\n0.168698 0.450060 0.638841 F\n0.168698 0.049940 0.861159 F\n0.831302 0.138841 0.549940 F\n0.831302 0.361159 0.950060 F\n0.831302 0.549940 0.361159 F\n0.831302 0.950060 0.138841 F\n0.826488 0.847147 0.443286 F\n0.826488 0.652853 0.056714 F\n0.826488 0.443286 0.652853 F\n0.826488 0.056714 0.847147 F\n0.173512 0.152853 0.556714 F\n0.173512 0.347147 0.943286 F\n0.173512 0.556714 0.347147 F\n0.173512 0.943286 0.152853 F\n0.817027 0.809459 0.566919 F\n0.817027 0.690541 0.933081 F\n0.817027 0.566919 0.690541 F\n0.817027 0.933081 0.809459 F\n0.182973 0.190541 0.433081 F\n0.182973 0.309459 0.066919 F\n0.182973 0.433081 0.309459 F\n0.182973 0.066919 0.190541 F\n0.022134 0.747250 0.486629 F\n0.022134 0.752750 0.013371 F\n0.022134 0.486629 0.752750 F\n0.022134 0.013371 0.747250 F\n0.977866 0.252750 0.513371 F\n0.977866 0.247250 0.986629 F\n0.977866 0.513371 0.247250 F\n0.977866 0.986629 0.252750 F\n0.959125 0.918750 0.533570 F\n0.959125 0.581250 0.966430 F\n0.959125 0.533570 0.581250 F\n0.959125 0.966430 0.918750 F\n0.040875 0.081250 0.466430 F\n0.040875 0.418750 0.033570 F\n0.040875 0.466430 0.418750 F\n0.040875 0.033570 0.081250 F\n0.485155 0.971277 0.422612 F\n0.485155 0.528723 0.077388 F\n0.485155 0.422612 0.528723 F\n0.485155 0.077388 0.971277 F\n0.514845 0.028723 0.577388 F\n0.514845 0.471277 0.922612 F\n0.514845 0.577388 0.471277 F\n0.514845 0.922612 0.028723 F\n0.680874 0.051670 0.359744 F\n0.680874 0.448330 0.140256 F\n0.680874 0.359744 0.448330 F\n0.680874 0.140256 0.051670 F\n0.319126 0.948330 0.640256 F\n0.319126 0.551670 0.859744 F\n0.319126 0.640256 0.551670 F\n0.319126 0.859744 0.948330 F\n0.336161 0.055482 0.346019 F\n0.336161 0.444518 0.153981 F\n0.336161 0.346019 0.444518 F\n0.336161 0.153981 0.055482 F\n0.663839 0.944518 0.653981 F\n0.663839 0.555482 0.846019 F\n0.663839 0.653981 0.555482 F\n0.663839 0.846019 0.944518 F\n0.333971 0.929536 0.317215 F\n0.333971 0.570464 0.182785 F\n0.333971 0.317215 0.570464 F\n0.333971 0.182785 0.929536 F\n0.666029 0.070464 0.682785 F\n0.666029 0.429536 0.817215 F\n0.666029 0.682785 0.429536 F\n0.666029 0.817215 0.070464 F\n0.675938 0.925972 0.330970 F\n0.675938 0.574028 0.169030 F\n0.675938 0.330970 0.574028 F\n0.675938 0.169030 0.925972 F\n0.324062 0.074028 0.669030 F\n0.324062 0.425972 0.830970 F\n0.324062 0.669030 0.425972 F\n0.324062 0.830970 0.074028 F\n0.532165 0.008693 0.247904 F\n0.532165 0.491307 0.252096 F\n0.532165 0.247904 0.491307 F\n0.532165 0.252096 0.008693 F\n0.467835 0.991307 0.752096 F\n0.467835 0.508693 0.747904 F\n0.467835 0.752096 0.508693 F\n0.467835 0.747904 0.991307 F\n0.008380 0.979458 0.399066 F\n0.008380 0.520542 0.100934 F\n0.008380 0.399066 0.520542 F\n0.008380 0.100934 0.979458 F\n0.991620 0.020542 0.600934 F\n0.991620 0.479458 0.899066 F\n0.991620 0.600934 0.479458 F\n0.991620 0.899066 0.020542 F\n0.493615 0.894116 0.519468 F\n0.493615 0.605884 0.980532 F\n0.493615 0.519468 0.605884 F\n0.493615 0.980532 0.894116 F\n0.506385 0.105884 0.480532 F\n0.506385 0.394116 0.019468 F\n0.506385 0.480532 0.394116 F\n0.506385 0.019468 0.105884 F\n",
"nsites": 216,
"nelements": 3,
"elements": [
"Al",
"Pb",
"F"
],
"chemical_system": "Al-F-Pb",
"density": 6.402051029414362,
"density_atomic": 0.07043435692048923,
"volume": 3066.685200857793,
"volume_molar": 8.550004604710418,
"formula_full": "Al24 Pb40 F152",
"formula_reduced": "Al3Pb5F19",
"formula_anonymous": "A3B5C19",
"energy": -1222.093467,
"energy_per_atom": -5.657840125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1151.869467,
"band_gap": 5.1029,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.462000Z",
"spacegroup": 85
},
{
"id": "mp-1197658",
"created_at": "2022-09-04T14:41:27.679011Z",
"structure_string": "Ba32 Cu64 P120\n1.0\n-0.000000 -10.168773 0.000000\n-14.208785 0.000000 0.000000\n0.000000 0.000000 -28.205812\nBa Cu P\n32 64 120\ndirect\n0.500000 -0.000000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.005204 -0.000000 0.250000 Ba\n0.494796 0.500000 0.750000 Ba\n0.994796 -0.000000 0.750000 Ba\n0.505204 0.500000 0.250000 Ba\n0.991143 0.621780 0.315024 Ba\n0.508857 0.878220 0.815024 Ba\n0.508857 0.121780 0.684976 Ba\n0.991143 0.378220 0.184976 Ba\n0.008857 0.378220 0.684976 Ba\n0.491143 0.121780 0.184976 Ba\n0.491143 0.878220 0.315024 Ba\n0.008857 0.621780 0.815024 Ba\n0.008586 0.874442 0.441076 Ba\n0.491414 0.625558 0.941076 Ba\n0.491414 0.374442 0.558924 Ba\n0.008586 0.125558 0.058924 Ba\n0.991414 0.125558 0.558924 Ba\n0.508586 0.374442 0.058924 Ba\n0.508586 0.625558 0.441076 Ba\n0.991414 0.874442 0.941076 Ba\n0.253555 0.750651 0.123902 Ba\n0.246445 0.749349 0.623902 Ba\n0.246445 0.250651 0.876098 Ba\n0.253555 0.249349 0.376098 Ba\n0.746445 0.249349 0.876098 Ba\n0.753555 0.250651 0.376098 Ba\n0.753555 0.749349 0.123902 Ba\n0.746445 0.750651 0.623902 Ba\n0.184822 0.813530 0.249412 Cu\n0.315178 0.686470 0.749412 Cu\n0.315178 0.313530 0.750588 Cu\n0.184822 0.186470 0.250588 Cu\n0.815178 0.186470 0.750588 Cu\n0.684822 0.313530 0.250588 Cu\n0.684822 0.686470 0.249412 Cu\n0.815178 0.813530 0.749412 Cu\n0.319299 0.998647 0.407005 Cu\n0.180701 0.501353 0.907005 Cu\n0.180701 0.498647 0.592995 Cu\n0.319299 0.001353 0.092995 Cu\n0.680701 0.001353 0.592995 Cu\n0.819299 0.498647 0.092995 Cu\n0.819299 0.501353 0.407005 Cu\n0.680701 0.998647 0.907005 Cu\n0.005411 0.283416 0.454369 Cu\n0.494589 0.216584 0.954369 Cu\n0.494589 0.783416 0.545631 Cu\n0.005411 0.716584 0.045631 Cu\n0.994589 0.716584 0.545631 Cu\n0.505411 0.783416 0.045631 Cu\n0.505411 0.216584 0.454369 Cu\n0.994589 0.283416 0.954369 Cu\n0.003160 0.092991 0.357113 Cu\n0.496840 0.407009 0.857113 Cu\n0.496840 0.592991 0.642887 Cu\n0.003160 0.907009 0.142887 Cu\n0.996840 0.907009 0.642887 Cu\n0.503160 0.592991 0.142887 Cu\n0.503160 0.407009 0.357113 Cu\n0.996840 0.092991 0.857113 Cu\n0.999160 0.622434 0.189315 Cu\n0.500840 0.877566 0.689315 Cu\n0.500840 0.122434 0.810685 Cu\n0.999160 0.377566 0.310685 Cu\n0.000840 0.377566 0.810685 Cu\n0.499160 0.122434 0.310685 Cu\n0.499160 0.877566 0.189315 Cu\n0.000840 0.622434 0.689315 Cu\n0.311901 0.443778 0.467832 Cu\n0.188099 0.056222 0.967832 Cu\n0.188099 0.943778 0.532168 Cu\n0.311901 0.556222 0.032168 Cu\n0.688099 0.556222 0.532168 Cu\n0.811901 0.943778 0.032168 Cu\n0.811901 0.056222 0.467832 Cu\n0.688099 0.443778 0.967832 Cu\n0.380256 0.347926 0.172709 Cu\n0.119744 0.152074 0.672709 Cu\n0.119744 0.847926 0.827291 Cu\n0.380256 0.652074 0.327291 Cu\n0.619744 0.652074 0.827291 Cu\n0.880256 0.847926 0.327291 Cu\n0.880256 0.152074 0.172709 Cu\n0.619744 0.347926 0.672709 Cu\n0.620833 0.843087 0.422170 Cu\n0.879167 0.656913 0.922170 Cu\n0.879167 0.343087 0.577830 Cu\n0.620833 0.156913 0.077830 Cu\n0.379167 0.156913 0.577830 Cu\n0.120833 0.343087 0.077830 Cu\n0.120833 0.656913 0.422170 Cu\n0.379167 0.843087 0.922170 Cu\n0.004567 0.403885 0.392832 P\n0.495433 0.096115 0.892832 P\n0.495433 0.903885 0.607168 P\n0.004567 0.596115 0.107168 P\n0.995433 0.596115 0.607168 P\n0.504567 0.903885 0.107168 P\n0.504567 0.096115 0.392832 P\n0.995433 0.403885 0.892832 P\n0.255489 0.751460 0.375512 P\n0.244511 0.748540 0.875512 P\n0.244511 0.251460 0.624488 P\n0.255489 0.248540 0.124488 P\n0.744511 0.248540 0.624488 P\n0.755489 0.251460 0.124488 P\n0.755489 0.748540 0.375512 P\n0.744511 0.751460 0.875512 P\n0.192042 0.314640 0.500606 P\n0.307958 0.185360 0.000606 P\n0.307958 0.814640 0.499394 P\n0.192042 0.685360 0.999394 P\n0.807958 0.685360 0.499394 P\n0.692042 0.814640 0.999394 P\n0.692042 0.185360 0.500606 P\n0.807958 0.314640 0.000606 P\n0.187007 0.995477 0.342485 P\n0.312993 0.504523 0.842485 P\n0.312993 0.495477 0.657515 P\n0.187007 0.004523 0.157515 P\n0.812993 0.004523 0.657515 P\n0.687007 0.495477 0.157515 P\n0.687007 0.504523 0.342485 P\n0.812993 0.995477 0.842485 P\n0.694561 0.436874 0.470131 P\n0.805439 0.063126 0.970131 P\n0.805439 0.936874 0.529869 P\n0.694561 0.563126 0.029869 P\n0.305439 0.563126 0.529869 P\n0.194561 0.936874 0.029869 P\n0.194561 0.063126 0.470131 P\n0.305439 0.436874 0.970131 P\n0.378488 0.841708 0.423047 P\n0.121512 0.658292 0.923047 P\n0.121512 0.341708 0.576953 P\n0.378488 0.158292 0.076953 P\n0.621512 0.158292 0.576953 P\n0.878488 0.341708 0.076953 P\n0.878488 0.658292 0.423047 P\n0.621512 0.841708 0.923047 P\n0.009741 0.877177 0.061303 P\n0.490259 0.622823 0.561303 P\n0.490259 0.377177 0.938697 P\n0.009741 0.122823 0.438697 P\n0.990259 0.122823 0.938697 P\n0.509741 0.377177 0.438697 P\n0.509741 0.622823 0.061303 P\n0.990259 0.877177 0.561303 P\n0.806149 0.444999 0.278544 P\n0.693851 0.055001 0.778544 P\n0.693851 0.944999 0.721456 P\n0.806149 0.555001 0.221456 P\n0.193851 0.555001 0.721456 P\n0.306149 0.944999 0.221456 P\n0.306149 0.055001 0.278544 P\n0.193851 0.444999 0.778544 P\n0.997455 0.787821 0.202347 P\n0.502545 0.712179 0.702347 P\n0.502545 0.287821 0.797653 P\n0.997455 0.212179 0.297653 P\n0.002545 0.212179 0.797653 P\n0.497455 0.287821 0.297653 P\n0.497455 0.712179 0.202347 P\n0.002545 0.787821 0.702347 P\n0.699526 0.936140 0.217943 P\n0.800474 0.563860 0.717943 P\n0.800474 0.436140 0.782057 P\n0.699526 0.063860 0.282057 P\n0.300474 0.063860 0.782057 P\n0.199526 0.436140 0.282057 P\n0.199526 0.563860 0.217943 P\n0.300474 0.936140 0.717943 P\n0.686652 0.812052 0.500234 P\n0.813348 0.687948 0.000234 P\n0.813348 0.312052 0.499766 P\n0.686652 0.187948 0.999766 P\n0.313348 0.187948 0.499766 P\n0.186652 0.312052 0.999766 P\n0.186652 0.687948 0.500234 P\n0.313348 0.812052 0.000234 P\n0.177935 0.500022 0.404503 P\n0.322065 0.999978 0.904503 P\n0.322065 0.000022 0.595497 P\n0.177935 0.499978 0.095497 P\n0.822065 0.499978 0.595497 P\n0.677935 0.000022 0.095497 P\n0.677935 0.999978 0.404503 P\n0.822065 0.500022 0.904503 P\n0.821879 0.813984 0.248130 P\n0.678121 0.686016 0.748130 P\n0.678121 0.313984 0.751870 P\n0.821879 0.186016 0.251870 P\n0.178121 0.186016 0.751870 P\n0.321879 0.313984 0.251870 P\n0.321879 0.686016 0.248130 P\n0.178121 0.813984 0.748130 P\n0.312838 0.504442 0.157780 P\n0.187162 0.995558 0.657780 P\n0.187162 0.004442 0.842220 P\n0.312838 0.495558 0.342220 P\n0.687162 0.495558 0.842220 P\n0.812838 0.004442 0.342220 P\n0.812838 0.995558 0.157780 P\n0.687162 0.504442 0.657780 P\n0.125051 0.849080 0.327647 P\n0.374949 0.650920 0.827647 P\n0.374949 0.349080 0.672353 P\n0.125051 0.150920 0.172353 P\n0.874949 0.150920 0.672353 P\n0.625051 0.349080 0.172353 P\n0.625051 0.650920 0.327647 P\n0.874949 0.849080 0.827647 P\n",
"nsites": 216,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"P"
],
"chemical_system": "Ba-Cu-P",
"density": 4.962153755561467,
"density_atomic": 0.05300168161141934,
"volume": 4075.342393541383,
"volume_molar": 11.36216923106552,
"formula_full": "Ba32 Cu64 P120",
"formula_reduced": "Ba4Cu8P15",
"formula_anonymous": "A4B8C15",
"energy": -1076.74048049,
"energy_per_atom": -4.984909631898148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.74048049,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.063000Z",
"spacegroup": 60
},
{
"id": "mp-1204768",
"created_at": "2022-09-04T14:45:09.620491Z",
"structure_string": "Li8 B48 H132 N28\n1.0\n8.699660 0.000000 -1.331811\n0.000000 15.399191 0.000000\n0.041098 0.000000 16.565425\nLi B H N\n8 48 132 28\ndirect\n0.686707 0.999387 0.814514 Li\n0.186707 0.500613 0.314514 Li\n0.313293 0.000613 0.185486 Li\n0.813293 0.499387 0.685486 Li\n0.672933 0.648921 0.057337 Li\n0.172933 0.851079 0.557337 Li\n0.327067 0.351079 0.942663 Li\n0.827067 0.148921 0.442663 Li\n0.152823 0.743503 0.824567 B\n0.652823 0.756497 0.324567 B\n0.847177 0.256497 0.175433 B\n0.347177 0.243503 0.675433 B\n0.328967 0.685549 0.848358 B\n0.828967 0.814451 0.348358 B\n0.671033 0.314451 0.151642 B\n0.171033 0.185549 0.651642 B\n0.329620 0.800967 0.845164 B\n0.829620 0.699033 0.345164 B\n0.670380 0.199033 0.154836 B\n0.170380 0.300967 0.654836 B\n0.165677 0.839135 0.885775 B\n0.665677 0.660865 0.385775 B\n0.834323 0.160865 0.114225 B\n0.334323 0.339135 0.614225 B\n0.063408 0.746954 0.914147 B\n0.563408 0.753046 0.414147 B\n0.936592 0.253046 0.085853 B\n0.436592 0.246954 0.585853 B\n0.164239 0.652201 0.891035 B\n0.664239 0.847799 0.391035 B\n0.835761 0.347799 0.108965 B\n0.335761 0.152201 0.608965 B\n0.450543 0.745342 0.924237 B\n0.950543 0.754658 0.424237 B\n0.549457 0.254658 0.075763 B\n0.049457 0.245342 0.575763 B\n0.349691 0.840068 0.947408 B\n0.849691 0.659932 0.447408 B\n0.650309 0.159932 0.052592 B\n0.150309 0.340068 0.552592 B\n0.184900 0.806605 0.989952 B\n0.684900 0.693395 0.489952 B\n0.815100 0.193395 0.010048 B\n0.315100 0.306605 0.510048 B\n0.184218 0.691117 0.993241 B\n0.684218 0.808883 0.493241 B\n0.815782 0.308883 0.006759 B\n0.315782 0.191117 0.506759 B\n0.348255 0.653331 0.952628 B\n0.848255 0.846669 0.452628 B\n0.651745 0.346669 0.047372 B\n0.151745 0.153331 0.547372 B\n0.360950 0.748847 0.013785 B\n0.860950 0.751153 0.513785 B\n0.639050 0.251153 0.986215 B\n0.139050 0.248847 0.486215 B\n0.879903 0.923008 0.935650 H\n0.379903 0.576992 0.435650 H\n0.120097 0.076992 0.064350 H\n0.620097 0.423008 0.564350 H\n0.700150 0.911490 0.949472 H\n0.200150 0.588510 0.449472 H\n0.299850 0.088510 0.050528 H\n0.799850 0.411490 0.550528 H\n0.790012 0.003359 0.974507 H\n0.290012 0.496641 0.474507 H\n0.209988 0.996641 0.025493 H\n0.709988 0.503359 0.525493 H\n0.702549 0.884777 0.685900 H\n0.202549 0.615223 0.185900 H\n0.297451 0.115223 0.314100 H\n0.797451 0.384777 0.814100 H\n0.635389 0.841581 0.763622 H\n0.135389 0.658419 0.263622 H\n0.364611 0.158419 0.236378 H\n0.864611 0.341581 0.736378 H\n0.820124 0.857487 0.768440 H\n0.320124 0.642513 0.268440 H\n0.179876 0.142513 0.231560 H\n0.679876 0.357487 0.731560 H\n0.882308 0.113574 0.751830 H\n0.382308 0.386426 0.251830 H\n0.117692 0.886426 0.248170 H\n0.617692 0.613574 0.748170 H\n0.778209 0.158794 0.814336 H\n0.278209 0.341206 0.314336 H\n0.221791 0.841206 0.185664 H\n0.721791 0.658794 0.685664 H\n0.701672 0.138046 0.720306 H\n0.201672 0.361954 0.220306 H\n0.298328 0.861954 0.279694 H\n0.798328 0.638046 0.779694 H\n0.480081 0.091095 0.872376 H\n0.980081 0.408905 0.372376 H\n0.519919 0.908905 0.127624 H\n0.019919 0.591095 0.627624 H\n0.398872 0.996527 0.848766 H\n0.898872 0.503473 0.348766 H\n0.601128 0.003473 0.151234 H\n0.101128 0.496527 0.651234 H\n0.403874 0.071309 0.777677 H\n0.903874 0.428691 0.277677 H\n0.596126 0.928691 0.222323 H\n0.096126 0.571309 0.722323 H\n0.908380 0.757030 0.076048 H\n0.408380 0.742970 0.576048 H\n0.091620 0.242970 0.923952 H\n0.591620 0.257030 0.423952 H\n0.849046 0.743809 0.165397 H\n0.349046 0.756191 0.665397 H\n0.150954 0.256191 0.834603 H\n0.650954 0.243809 0.334603 H\n0.755821 0.808172 0.097176 H\n0.255821 0.691828 0.597176 H\n0.244179 0.191828 0.902824 H\n0.744179 0.308172 0.402824 H\n0.800058 0.510814 0.000692 H\n0.300058 0.989186 0.500692 H\n0.199942 0.489186 0.999308 H\n0.699942 0.010814 0.499308 H\n0.882662 0.597981 0.968543 H\n0.382662 0.902019 0.468543 H\n0.117338 0.402019 0.031457 H\n0.617338 0.097981 0.531457 H\n0.710925 0.568346 0.924911 H\n0.210925 0.931654 0.424911 H\n0.289075 0.431654 0.075089 H\n0.789075 0.068346 0.575089 H\n0.651850 0.511842 0.151000 H\n0.151850 0.988158 0.651000 H\n0.348150 0.488158 0.849000 H\n0.848150 0.011842 0.349000 H\n0.494602 0.569712 0.144231 H\n0.994602 0.930288 0.644231 H\n0.505398 0.430288 0.855769 H\n0.005398 0.069712 0.355769 H\n0.646259 0.599347 0.207996 H\n0.146259 0.900653 0.707996 H\n0.353741 0.400653 0.792004 H\n0.853741 0.099347 0.292004 H\n0.132152 0.651917 0.046016 H\n0.632152 0.848083 0.546016 H\n0.867848 0.348083 0.953984 H\n0.367848 0.151917 0.453984 H\n0.413535 0.587263 0.976443 H\n0.913535 0.912737 0.476443 H\n0.586465 0.412737 0.023557 H\n0.086465 0.087263 0.523557 H\n0.078675 0.741848 0.757400 H\n0.578675 0.758152 0.257400 H\n0.921325 0.258152 0.242600 H\n0.421325 0.241848 0.742600 H\n0.379980 0.642367 0.797784 H\n0.879980 0.857633 0.297784 H\n0.620020 0.357633 0.202216 H\n0.120020 0.142367 0.702216 H\n0.381293 0.840102 0.792347 H\n0.881293 0.659898 0.292347 H\n0.618707 0.159898 0.207653 H\n0.118707 0.340102 0.707653 H\n0.101047 0.905424 0.861959 H\n0.601047 0.594576 0.361959 H\n0.898953 0.094576 0.138041 H\n0.398953 0.405424 0.638041 H\n0.925731 0.747686 0.910487 H\n0.425731 0.752314 0.410487 H\n0.074269 0.252314 0.089513 H\n0.574269 0.247686 0.589513 H\n0.098158 0.585268 0.871178 H\n0.598158 0.914732 0.371178 H\n0.901842 0.414732 0.128822 H\n0.401842 0.085268 0.628822 H\n0.133122 0.849473 0.040222 H\n0.633122 0.650527 0.540222 H\n0.866878 0.150527 0.959778 H\n0.366878 0.349473 0.459778 H\n0.435094 0.750538 0.081062 H\n0.935094 0.749462 0.581062 H\n0.564906 0.249462 0.918938 H\n0.064906 0.250538 0.418938 H\n0.588321 0.744704 0.927912 H\n0.088321 0.755296 0.427912 H\n0.411679 0.255296 0.072088 H\n0.911679 0.244704 0.572088 H\n0.415881 0.906849 0.967614 H\n0.915881 0.593151 0.467614 H\n0.584119 0.093151 0.032386 H\n0.084119 0.406849 0.532386 H\n0.776948 0.954817 0.931839 N\n0.276948 0.545183 0.431839 N\n0.223052 0.045183 0.068161 N\n0.723052 0.454817 0.568161 N\n0.715009 0.884685 0.748214 N\n0.215009 0.615315 0.248214 N\n0.284991 0.115315 0.251786 N\n0.784991 0.384685 0.751786 N\n0.775204 0.113613 0.768724 N\n0.275204 0.386387 0.268724 N\n0.224796 0.886387 0.231276 N\n0.724796 0.613613 0.731276 N\n0.465635 0.043788 0.828472 N\n0.965635 0.456212 0.328472 N\n0.534365 0.956212 0.171528 N\n0.034365 0.543788 0.671528 N\n0.812611 0.750377 0.103982 N\n0.312611 0.749623 0.603982 N\n0.187389 0.249623 0.896018 N\n0.687389 0.250377 0.396018 N\n0.780090 0.572933 0.980006 N\n0.280090 0.927067 0.480006 N\n0.219910 0.427067 0.019994 N\n0.719910 0.072933 0.519994 N\n0.611636 0.574133 0.150943 N\n0.111636 0.925867 0.650943 N\n0.388364 0.425867 0.849057 N\n0.888364 0.074133 0.349057 N\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Li",
"B",
"H",
"N"
],
"chemical_system": "B-H-Li-N",
"density": 0.8225311491921048,
"density_atomic": 0.09729400208905281,
"volume": 2220.0751882145423,
"volume_molar": 6.18963207463494,
"formula_full": "Li8 B48 H132 N28",
"formula_reduced": "Li2B12H33N7",
"formula_anonymous": "A2B7C12D33",
"energy": -1105.54788319,
"energy_per_atom": -5.118277236990741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1095.43988319,
"band_gap": 4.5949,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.350000Z",
"spacegroup": 14
},
{
"id": "mp-1205213",
"created_at": "2022-09-04T14:47:39.371248Z",
"structure_string": "Si72 O144\n1.0\n14.436278 0.000000 0.000000\n-0.000000 14.509300 0.000000\n0.000000 0.000000 19.188616\nSi O\n72 144\ndirect\n0.260806 0.000000 0.232920 Si\n0.739194 0.000000 0.232920 Si\n0.260806 0.000000 0.767080 Si\n0.739194 0.000000 0.767080 Si\n0.275530 0.796164 0.197273 Si\n0.724470 0.203836 0.197273 Si\n0.275530 0.203836 0.802727 Si\n0.724470 0.796164 0.802727 Si\n0.724470 0.203836 0.802727 Si\n0.275530 0.796164 0.802727 Si\n0.724470 0.796164 0.197273 Si\n0.275530 0.203836 0.197273 Si\n0.388423 0.684655 0.080791 Si\n0.611577 0.315345 0.080791 Si\n0.388423 0.315345 0.919209 Si\n0.611577 0.684655 0.919209 Si\n0.611577 0.315345 0.919209 Si\n0.388423 0.684655 0.919209 Si\n0.611577 0.684655 0.080791 Si\n0.388423 0.315345 0.080791 Si\n0.390287 0.000000 0.349829 Si\n0.609713 0.000000 0.349829 Si\n0.390287 0.000000 0.650171 Si\n0.609713 0.000000 0.650171 Si\n0.350899 0.812672 0.424288 Si\n0.649101 0.187328 0.424288 Si\n0.350899 0.187328 0.575712 Si\n0.649101 0.812672 0.575712 Si\n0.649101 0.187328 0.575712 Si\n0.350899 0.812672 0.575712 Si\n0.649101 0.812672 0.424288 Si\n0.350899 0.187328 0.424288 Si\n0.398124 0.696533 0.306992 Si\n0.601876 0.303467 0.306992 Si\n0.398124 0.303467 0.693008 Si\n0.601876 0.696533 0.693008 Si\n0.601876 0.303467 0.693008 Si\n0.398124 0.696533 0.693008 Si\n0.601876 0.696533 0.306992 Si\n0.398124 0.303467 0.306992 Si\n0.299599 0.500000 0.133369 Si\n0.700401 0.500000 0.133369 Si\n0.299599 0.500000 0.866631 Si\n0.700401 0.500000 0.866631 Si\n0.390983 0.500000 0.280093 Si\n0.609017 0.500000 0.280093 Si\n0.390983 0.500000 0.719907 Si\n0.609017 0.500000 0.719907 Si\n0.107508 0.000000 0.358130 Si\n0.892492 0.000000 0.358130 Si\n0.107508 0.000000 0.641870 Si\n0.892492 0.000000 0.641870 Si\n0.139733 0.798697 0.421835 Si\n0.860267 0.201303 0.421835 Si\n0.139733 0.201303 0.578164 Si\n0.860267 0.798697 0.578164 Si\n0.860267 0.201303 0.578164 Si\n0.139733 0.798697 0.578164 Si\n0.860267 0.798697 0.421835 Si\n0.139733 0.201303 0.421835 Si\n0.103664 0.701540 0.273208 Si\n0.896336 0.298460 0.273208 Si\n0.103664 0.298460 0.726792 Si\n0.896336 0.701540 0.726792 Si\n0.896336 0.298460 0.726792 Si\n0.103664 0.701540 0.726792 Si\n0.896336 0.701540 0.273208 Si\n0.103664 0.298460 0.273208 Si\n0.108515 0.500000 0.222175 Si\n0.891485 0.500000 0.222175 Si\n0.108515 0.500000 0.777825 Si\n0.891485 0.500000 0.777825 Si\n0.255889 0.906106 0.186217 O\n0.744111 0.093894 0.186217 O\n0.255889 0.093894 0.813783 O\n0.744111 0.906106 0.813783 O\n0.744111 0.093894 0.813783 O\n0.255889 0.906106 0.813783 O\n0.744111 0.906106 0.186217 O\n0.255889 0.093894 0.186217 O\n0.364132 0.000000 0.267951 O\n0.635868 0.000000 0.267951 O\n0.364132 0.000000 0.732049 O\n0.635868 0.000000 0.732049 O\n0.331433 0.759172 0.128742 O\n0.668567 0.240828 0.128742 O\n0.331433 0.240828 0.871258 O\n0.668567 0.759172 0.871258 O\n0.668567 0.240828 0.871258 O\n0.331433 0.759172 0.871258 O\n0.668567 0.759172 0.128742 O\n0.331433 0.240828 0.128742 O\n0.341914 0.774546 0.264076 O\n0.658086 0.225454 0.264076 O\n0.341914 0.225454 0.735924 O\n0.658086 0.774546 0.735924 O\n0.658086 0.225454 0.735924 O\n0.341914 0.774546 0.735924 O\n0.658086 0.774546 0.264076 O\n0.341914 0.225454 0.264076 O\n0.384730 0.719056 0.000000 O\n0.615270 0.280944 0.000000 O\n0.384730 0.280944 0.000000 O\n0.615270 0.719056 0.000000 O\n0.326915 0.590121 0.087000 O\n0.673085 0.409879 0.087000 O\n0.326915 0.409879 0.913000 O\n0.673085 0.590121 0.913000 O\n0.673085 0.409879 0.913000 O\n0.326915 0.590121 0.913000 O\n0.673085 0.590121 0.087000 O\n0.326915 0.409879 0.087000 O\n0.500000 0.000000 0.361561 O\n0.500000 0.000000 0.638439 O\n0.345007 0.910122 0.384913 O\n0.654993 0.089878 0.384913 O\n0.345007 0.089878 0.615087 O\n0.654993 0.910122 0.615087 O\n0.654993 0.089878 0.615087 O\n0.345007 0.910122 0.615087 O\n0.654993 0.910122 0.384913 O\n0.345007 0.089878 0.384913 O\n0.247739 0.771707 0.427903 O\n0.752261 0.228293 0.427903 O\n0.247739 0.228293 0.572097 O\n0.752261 0.771707 0.572097 O\n0.752261 0.228293 0.572097 O\n0.247739 0.771707 0.572097 O\n0.752261 0.771707 0.427903 O\n0.247739 0.228293 0.427903 O\n0.411026 0.734454 0.385466 O\n0.588974 0.265546 0.385466 O\n0.411026 0.265546 0.614534 O\n0.588974 0.734454 0.614534 O\n0.588974 0.265546 0.614534 O\n0.411026 0.734454 0.614534 O\n0.588974 0.734454 0.385466 O\n0.411026 0.265546 0.385466 O\n0.500000 0.685972 0.271201 O\n0.500000 0.314028 0.271201 O\n0.500000 0.314028 0.728799 O\n0.500000 0.685972 0.728799 O\n0.500000 0.500000 0.300363 O\n0.500000 0.500000 0.699637 O\n0.373858 0.500000 0.197101 O\n0.626142 0.500000 0.197101 O\n0.373858 0.500000 0.802899 O\n0.626142 0.500000 0.802899 O\n0.346305 0.595899 0.309840 O\n0.653695 0.404101 0.309840 O\n0.346305 0.404101 0.690160 O\n0.653695 0.595899 0.690160 O\n0.653695 0.404101 0.690160 O\n0.346305 0.595899 0.690160 O\n0.653695 0.595899 0.309840 O\n0.346305 0.404101 0.309840 O\n0.396098 0.829770 0.500000 O\n0.603902 0.170230 0.500000 O\n0.396098 0.170230 0.500000 O\n0.603902 0.829770 0.500000 O\n0.500000 0.673102 0.101900 O\n0.500000 0.326898 0.101900 O\n0.500000 0.326898 0.898100 O\n0.500000 0.673102 0.898100 O\n0.177094 0.000000 0.290821 O\n0.822906 0.000000 0.290821 O\n0.177094 0.000000 0.709179 O\n0.822906 0.000000 0.709179 O\n0.176370 0.748430 0.217963 O\n0.823630 0.251570 0.217963 O\n0.176370 0.251570 0.782037 O\n0.823630 0.748430 0.782037 O\n0.823630 0.251570 0.782037 O\n0.176370 0.748430 0.782037 O\n0.823630 0.748430 0.217963 O\n0.176370 0.251570 0.217963 O\n0.000000 0.000000 0.331002 O\n0.000000 0.000000 0.668998 O\n0.124699 0.908346 0.405960 O\n0.875301 0.091653 0.405960 O\n0.124699 0.091653 0.594040 O\n0.875301 0.908346 0.594040 O\n0.875301 0.091653 0.594040 O\n0.124699 0.908346 0.594040 O\n0.875301 0.908346 0.405960 O\n0.124699 0.091653 0.405960 O\n0.104605 0.739070 0.354163 O\n0.895395 0.260930 0.354163 O\n0.104605 0.260930 0.645837 O\n0.895395 0.739070 0.645837 O\n0.895395 0.260930 0.645837 O\n0.104605 0.739070 0.645837 O\n0.895395 0.739070 0.354163 O\n0.104605 0.260930 0.354163 O\n0.000000 0.722182 0.243082 O\n0.000000 0.277818 0.243082 O\n0.000000 0.277818 0.756918 O\n0.000000 0.722182 0.756918 O\n0.000000 0.500000 0.192349 O\n0.000000 0.500000 0.807651 O\n0.190538 0.500000 0.160724 O\n0.809462 0.500000 0.160724 O\n0.190538 0.500000 0.839276 O\n0.809462 0.500000 0.839276 O\n0.122811 0.590401 0.271975 O\n0.877189 0.409599 0.271975 O\n0.122811 0.409599 0.728025 O\n0.877189 0.590401 0.728025 O\n0.877189 0.409599 0.728025 O\n0.122811 0.590401 0.728025 O\n0.877189 0.590401 0.271975 O\n0.122811 0.409599 0.271975 O\n0.096237 0.775697 0.500000 O\n0.903763 0.224303 0.500000 O\n0.096237 0.224303 0.500000 O\n0.903763 0.775697 0.500000 O\n",
"nsites": 216,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7872991578818958,
"density_atomic": 0.0537413289963293,
"volume": 4019.2530410767004,
"volume_molar": 11.205790538621274,
"formula_full": "Si72 O144",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1793.3448158800002,
"energy_per_atom": -8.302522295740742,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1694.41681588,
"band_gap": 5.3649,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000278,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:17.073000Z",
"spacegroup": 47
},
{
"id": "mp-1197697",
"created_at": "2022-09-04T14:44:05.982151Z",
"structure_string": "Mg24 H48 C48 O96\n1.0\n14.237659 0.000000 0.000000\n0.000000 7.655339 0.000000\n0.000000 0.000000 25.466350\nMg H C O\n24 48 48 96\ndirect\n0.959541 0.847470 0.670168 Mg\n0.040459 0.152530 0.170168 Mg\n0.540459 0.847470 0.170168 Mg\n0.459541 0.152530 0.670168 Mg\n0.840884 0.176568 0.624673 Mg\n0.159116 0.823432 0.124673 Mg\n0.659116 0.176568 0.124673 Mg\n0.340884 0.823432 0.624673 Mg\n0.834715 0.509398 0.704855 Mg\n0.165285 0.490602 0.204855 Mg\n0.665285 0.509398 0.204855 Mg\n0.334715 0.490602 0.704855 Mg\n0.581305 0.487027 0.386928 Mg\n0.418695 0.512973 0.886928 Mg\n0.918695 0.487027 0.886928 Mg\n0.081305 0.512973 0.386928 Mg\n0.589217 0.821144 0.463664 Mg\n0.410783 0.178856 0.963664 Mg\n0.910783 0.821144 0.963664 Mg\n0.089217 0.178856 0.463664 Mg\n0.708124 0.154608 0.422843 Mg\n0.291876 0.845392 0.922843 Mg\n0.791876 0.154608 0.922843 Mg\n0.208124 0.845392 0.422843 Mg\n0.000316 0.282251 0.756420 H\n0.999684 0.717749 0.256420 H\n0.499684 0.282251 0.256420 H\n0.500316 0.717749 0.756420 H\n0.678427 0.944893 0.685286 H\n0.321573 0.055107 0.185286 H\n0.821573 0.944893 0.185286 H\n0.178427 0.055107 0.685286 H\n0.073722 0.926389 0.568361 H\n0.926278 0.073611 0.068361 H\n0.426278 0.926389 0.068361 H\n0.573722 0.073611 0.568361 H\n0.619928 0.461680 0.684413 H\n0.380072 0.538320 0.184413 H\n0.880072 0.461680 0.184413 H\n0.119928 0.538320 0.684413 H\n0.946561 0.620586 0.561192 H\n0.053439 0.379414 0.061192 H\n0.553439 0.620586 0.061192 H\n0.446561 0.379414 0.561192 H\n0.018768 0.800486 0.792009 H\n0.981232 0.199514 0.292009 H\n0.481232 0.800486 0.292009 H\n0.518768 0.199514 0.792009 H\n0.772973 0.851874 0.545974 H\n0.227027 0.148126 0.045974 H\n0.727027 0.851874 0.045974 H\n0.272973 0.148126 0.545974 H\n0.753425 0.718733 0.335429 H\n0.246575 0.281267 0.835429 H\n0.746575 0.718733 0.835429 H\n0.253425 0.281267 0.335429 H\n0.704183 0.386806 0.528665 H\n0.295817 0.613194 0.028665 H\n0.795817 0.386806 0.028665 H\n0.204183 0.613194 0.528665 H\n0.428566 0.046571 0.405065 H\n0.571434 0.953429 0.905065 H\n0.071434 0.046571 0.905065 H\n0.928566 0.953429 0.405065 H\n0.364433 0.525823 0.419209 H\n0.635567 0.474177 0.919209 H\n0.135567 0.525823 0.919209 H\n0.864433 0.474177 0.419209 H\n0.772278 0.199195 0.302603 H\n0.227722 0.800805 0.802603 H\n0.727722 0.199195 0.802603 H\n0.272278 0.800805 0.302603 H\n0.972779 0.204113 0.723343 C\n0.027221 0.795887 0.223343 C\n0.527221 0.204113 0.223343 C\n0.472779 0.795887 0.723343 C\n0.744455 0.869355 0.686682 C\n0.255545 0.130645 0.186682 C\n0.755545 0.869355 0.186682 C\n0.244455 0.130645 0.686682 C\n0.013179 0.016530 0.565032 C\n0.986821 0.983470 0.065032 C\n0.486821 0.016530 0.065032 C\n0.513179 0.983470 0.565032 C\n0.650791 0.342111 0.667267 C\n0.349209 0.657889 0.167267 C\n0.849209 0.342111 0.167267 C\n0.150791 0.657889 0.667267 C\n0.912559 0.543509 0.592805 C\n0.087441 0.456491 0.092805 C\n0.587441 0.543509 0.092805 C\n0.412559 0.456491 0.592805 C\n0.977398 0.682041 0.782228 C\n0.022602 0.317959 0.282228 C\n0.522602 0.682041 0.282228 C\n0.477398 0.317959 0.782228 C\n0.747970 0.981341 0.532258 C\n0.252030 0.018659 0.032258 C\n0.752030 0.981341 0.032258 C\n0.247970 0.018659 0.532258 C\n0.722672 0.795129 0.368069 C\n0.277328 0.204871 0.868069 C\n0.777328 0.795129 0.868069 C\n0.222672 0.204871 0.368069 C\n0.667299 0.463744 0.498268 C\n0.332701 0.536256 0.998268 C\n0.832701 0.463744 0.998268 C\n0.167299 0.536256 0.498268 C\n0.493188 0.126208 0.404298 C\n0.506812 0.873792 0.904298 C\n0.006812 0.126208 0.904298 C\n0.993188 0.873792 0.404298 C\n0.398082 0.653180 0.427720 C\n0.601918 0.346820 0.927720 C\n0.101918 0.653180 0.927720 C\n0.898082 0.346820 0.427720 C\n0.726599 0.313588 0.310284 C\n0.273401 0.686412 0.810284 C\n0.773401 0.313588 0.810284 C\n0.226599 0.686412 0.310284 C\n0.000161 0.048895 0.718721 O\n0.999839 0.951105 0.218721 O\n0.499839 0.048895 0.218721 O\n0.500161 0.951105 0.718721 O\n0.914349 0.281107 0.692632 O\n0.085651 0.718893 0.192632 O\n0.585651 0.281107 0.192632 O\n0.414349 0.718893 0.692632 O\n0.818727 0.948439 0.670604 O\n0.181273 0.051561 0.170604 O\n0.681273 0.948439 0.170604 O\n0.318727 0.051561 0.670604 O\n0.741678 0.715300 0.703609 O\n0.258322 0.284700 0.203609 O\n0.758322 0.715300 0.203609 O\n0.241678 0.284700 0.703609 O\n0.955831 0.013622 0.604098 O\n0.044169 0.986378 0.104098 O\n0.544169 0.013622 0.104098 O\n0.455831 0.986378 0.604098 O\n0.004772 0.110687 0.525328 O\n0.995228 0.889313 0.025328 O\n0.495228 0.110687 0.025328 O\n0.504772 0.889313 0.525328 O\n0.740115 0.343662 0.660869 O\n0.259885 0.656338 0.160869 O\n0.759885 0.343662 0.160869 O\n0.240115 0.656338 0.660869 O\n0.598050 0.216117 0.655625 O\n0.401950 0.783883 0.155625 O\n0.901950 0.216117 0.155625 O\n0.098050 0.783883 0.655625 O\n0.902578 0.620893 0.637127 O\n0.097422 0.379107 0.137127 O\n0.597422 0.620893 0.137127 O\n0.402578 0.379107 0.637127 O\n0.887209 0.391212 0.582630 O\n0.112791 0.608788 0.082630 O\n0.612791 0.391212 0.082630 O\n0.387209 0.608788 0.582630 O\n0.941814 0.677663 0.735957 O\n0.058186 0.322337 0.235957 O\n0.558186 0.677663 0.235957 O\n0.441814 0.322337 0.735957 O\n0.969301 0.563617 0.815664 O\n0.030699 0.436383 0.315664 O\n0.530699 0.563617 0.315664 O\n0.469301 0.436383 0.815664 O\n0.762479 0.112833 0.560179 O\n0.237521 0.887167 0.060179 O\n0.737521 0.112833 0.060179 O\n0.262479 0.887167 0.560179 O\n0.704122 0.983366 0.488290 O\n0.295878 0.016634 0.988290 O\n0.795878 0.983366 0.988290 O\n0.204122 0.016634 0.488290 O\n0.661783 0.716008 0.396672 O\n0.338217 0.283992 0.896672 O\n0.838217 0.716008 0.896672 O\n0.161783 0.283992 0.396672 O\n0.749250 0.949970 0.374252 O\n0.250750 0.050030 0.874252 O\n0.750750 0.949970 0.874252 O\n0.249250 0.050030 0.374252 O\n0.650763 0.383814 0.454786 O\n0.349237 0.616186 0.954786 O\n0.849237 0.383814 0.954786 O\n0.150763 0.616186 0.454786 O\n0.644863 0.618739 0.507980 O\n0.355137 0.381261 0.007980 O\n0.855137 0.618739 0.007980 O\n0.144863 0.381261 0.507980 O\n0.568899 0.050070 0.419631 O\n0.431101 0.949930 0.919631 O\n0.931101 0.050070 0.919631 O\n0.068899 0.949930 0.419631 O\n0.488064 0.281777 0.388887 O\n0.511936 0.718223 0.888887 O\n0.011936 0.281777 0.888887 O\n0.988064 0.718223 0.388887 O\n0.488107 0.652284 0.430138 O\n0.511893 0.347716 0.930138 O\n0.011893 0.652284 0.930138 O\n0.988107 0.347716 0.430138 O\n0.347578 0.785804 0.433715 O\n0.652422 0.214196 0.933715 O\n0.152422 0.785804 0.933715 O\n0.847578 0.214196 0.433715 O\n0.688573 0.319565 0.355897 O\n0.311427 0.680435 0.855897 O\n0.811427 0.319565 0.855897 O\n0.188573 0.680435 0.355897 O\n0.716479 0.426395 0.275156 O\n0.283521 0.573605 0.775156 O\n0.783521 0.426395 0.775156 O\n0.216479 0.573605 0.275156 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Mg",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mg-O",
"density": 1.6416794177207203,
"density_atomic": 0.07781871107222606,
"volume": 2775.682056716712,
"volume_molar": 7.738679653034418,
"formula_full": "Mg24 H48 C48 O96",
"formula_reduced": "MgH2(CO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -1479.54974857,
"energy_per_atom": -6.849767354490741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1413.59774857,
"band_gap": 4.7464,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1051635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.224000Z",
"spacegroup": 29
},
{
"id": "mp-1197526",
"created_at": "2022-09-04T14:40:27.309264Z",
"structure_string": "Cs12 V12 P48 O144\n1.0\n14.821068 -0.000000 0.000000\n0.000000 14.821068 0.000000\n0.000000 0.000000 14.821068\nCs V P O\n12 12 48 144\ndirect\n0.000000 -0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 -0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.156911 0.156911 0.156911 Cs\n0.843089 0.656911 0.343089 Cs\n0.343089 0.843089 0.656911 Cs\n0.656911 0.343089 0.843089 Cs\n0.843089 0.843089 0.843089 Cs\n0.156911 0.343089 0.656911 Cs\n0.656911 0.156911 0.343089 Cs\n0.343089 0.656911 0.156911 Cs\n0.000000 -0.000000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 -0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.189593 0.810407 0.310407 V\n0.810407 0.310407 0.189593 V\n0.310407 0.189593 0.810407 V\n0.689593 0.689593 0.689593 V\n0.810407 0.189593 0.689593 V\n0.189593 0.689593 0.810407 V\n0.689593 0.810407 0.189593 V\n0.310407 0.310407 0.310407 V\n0.022419 0.915446 0.212459 P\n0.977581 0.415446 0.287541 P\n0.477581 0.084554 0.712459 P\n0.522419 0.584554 0.787541 P\n0.212459 0.022419 0.915446 P\n0.287541 0.977581 0.415446 P\n0.712459 0.477581 0.084554 P\n0.787541 0.522419 0.584554 P\n0.915446 0.212459 0.022419 P\n0.415446 0.287541 0.977581 P\n0.084554 0.712459 0.477581 P\n0.584554 0.787541 0.522419 P\n0.977581 0.084554 0.787541 P\n0.022419 0.584554 0.712459 P\n0.522419 0.915446 0.287541 P\n0.477581 0.415446 0.212459 P\n0.787541 0.977581 0.084554 P\n0.712459 0.022419 0.584554 P\n0.287541 0.522419 0.915446 P\n0.212459 0.477581 0.415446 P\n0.084554 0.787541 0.977581 P\n0.584554 0.712459 0.022419 P\n0.915446 0.287541 0.522419 P\n0.415446 0.212459 0.477581 P\n0.049626 0.722090 0.165760 P\n0.950374 0.222090 0.334240 P\n0.450374 0.277910 0.665760 P\n0.549626 0.777910 0.834240 P\n0.165760 0.049626 0.722090 P\n0.334240 0.950374 0.222090 P\n0.665760 0.450374 0.277910 P\n0.834240 0.549626 0.777910 P\n0.722090 0.165760 0.049626 P\n0.222090 0.334240 0.950374 P\n0.277910 0.665760 0.450374 P\n0.777910 0.834240 0.549626 P\n0.950374 0.277910 0.834240 P\n0.049626 0.777910 0.665760 P\n0.549626 0.722090 0.334240 P\n0.450374 0.222090 0.165760 P\n0.834240 0.950374 0.277910 P\n0.665760 0.049626 0.777910 P\n0.334240 0.549626 0.722090 P\n0.165760 0.450374 0.222090 P\n0.277910 0.834240 0.950374 P\n0.777910 0.665760 0.049626 P\n0.722090 0.334240 0.549626 P\n0.222090 0.165760 0.450374 P\n0.994574 0.816438 0.178882 O\n0.005426 0.316438 0.321118 O\n0.505426 0.183562 0.678882 O\n0.494574 0.683562 0.821118 O\n0.178882 0.994574 0.816438 O\n0.321118 0.005426 0.316438 O\n0.678882 0.505426 0.183562 O\n0.821118 0.494574 0.683562 O\n0.816438 0.178882 0.994574 O\n0.316438 0.321118 0.005426 O\n0.183562 0.678882 0.505426 O\n0.683562 0.821118 0.494574 O\n0.005426 0.183562 0.821118 O\n0.994574 0.683562 0.678882 O\n0.494574 0.816438 0.321118 O\n0.505426 0.316438 0.178882 O\n0.821118 0.005426 0.183562 O\n0.678882 0.994574 0.683562 O\n0.321118 0.494574 0.816438 O\n0.178882 0.505426 0.316438 O\n0.183562 0.821118 0.005426 O\n0.683562 0.678882 0.994574 O\n0.816438 0.321118 0.494574 O\n0.316438 0.178882 0.505426 O\n0.943432 0.937974 0.282171 O\n0.056568 0.437974 0.217829 O\n0.556568 0.062026 0.782171 O\n0.443432 0.562026 0.717829 O\n0.282171 0.943432 0.937974 O\n0.217829 0.056568 0.437974 O\n0.782171 0.556568 0.062026 O\n0.717829 0.443432 0.562026 O\n0.937974 0.282171 0.943432 O\n0.437974 0.217829 0.056568 O\n0.062026 0.782171 0.556568 O\n0.562026 0.717829 0.443432 O\n0.056568 0.062026 0.717829 O\n0.943432 0.562026 0.782171 O\n0.443432 0.937974 0.217829 O\n0.556568 0.437974 0.282171 O\n0.717829 0.056568 0.062026 O\n0.782171 0.943432 0.562026 O\n0.217829 0.443432 0.937974 O\n0.282171 0.556568 0.437974 O\n0.062026 0.717829 0.056568 O\n0.562026 0.782171 0.943432 O\n0.937974 0.217829 0.443432 O\n0.437974 0.282171 0.556568 O\n0.020691 0.980158 0.134708 O\n0.979309 0.480158 0.365292 O\n0.479309 0.019842 0.634708 O\n0.520691 0.519842 0.865292 O\n0.134708 0.020691 0.980158 O\n0.365292 0.979309 0.480158 O\n0.634708 0.479309 0.019842 O\n0.865292 0.520691 0.519842 O\n0.980158 0.134708 0.020691 O\n0.480158 0.365292 0.979309 O\n0.019842 0.634708 0.479309 O\n0.519842 0.865292 0.520691 O\n0.979309 0.019842 0.865292 O\n0.020691 0.519842 0.634708 O\n0.520691 0.980158 0.365292 O\n0.479309 0.480158 0.134708 O\n0.865292 0.979309 0.019842 O\n0.634708 0.020691 0.519842 O\n0.365292 0.520691 0.980158 O\n0.134708 0.479309 0.480158 O\n0.019842 0.865292 0.979309 O\n0.519842 0.634708 0.020691 O\n0.980158 0.365292 0.520691 O\n0.480158 0.134708 0.479309 O\n0.108783 0.913189 0.266501 O\n0.891217 0.413189 0.233499 O\n0.391217 0.086811 0.766501 O\n0.608783 0.586811 0.733499 O\n0.266501 0.108783 0.913189 O\n0.233499 0.891217 0.413189 O\n0.766501 0.391217 0.086811 O\n0.733499 0.608783 0.586811 O\n0.913189 0.266501 0.108783 O\n0.413189 0.233499 0.891217 O\n0.086811 0.766501 0.391217 O\n0.586811 0.733499 0.608783 O\n0.891217 0.086811 0.733499 O\n0.108783 0.586811 0.766501 O\n0.608783 0.913189 0.233499 O\n0.391217 0.413189 0.266501 O\n0.733499 0.891217 0.086811 O\n0.766501 0.108783 0.586811 O\n0.233499 0.608783 0.913189 O\n0.266501 0.391217 0.413189 O\n0.086811 0.733499 0.891217 O\n0.586811 0.766501 0.108783 O\n0.913189 0.233499 0.608783 O\n0.413189 0.266501 0.391217 O\n0.143358 0.735659 0.205920 O\n0.856642 0.235659 0.294080 O\n0.356642 0.264341 0.705920 O\n0.643358 0.764341 0.794080 O\n0.205920 0.143358 0.735659 O\n0.294080 0.856642 0.235659 O\n0.705920 0.356642 0.264341 O\n0.794080 0.643358 0.764341 O\n0.735659 0.205920 0.143358 O\n0.235659 0.294080 0.856642 O\n0.264341 0.705920 0.356642 O\n0.764341 0.794080 0.643358 O\n0.856642 0.264341 0.794080 O\n0.143358 0.764341 0.705920 O\n0.643358 0.735659 0.294080 O\n0.356642 0.235659 0.205920 O\n0.794080 0.856642 0.264341 O\n0.705920 0.143358 0.764341 O\n0.294080 0.643358 0.735659 O\n0.205920 0.356642 0.235659 O\n0.264341 0.794080 0.856642 O\n0.764341 0.705920 0.143358 O\n0.735659 0.294080 0.643358 O\n0.235659 0.205920 0.356642 O\n0.992737 0.645217 0.192637 O\n0.007263 0.145217 0.307363 O\n0.507263 0.354783 0.692637 O\n0.492737 0.854783 0.807363 O\n0.192637 0.992737 0.645217 O\n0.307363 0.007263 0.145217 O\n0.692637 0.507263 0.354783 O\n0.807363 0.492737 0.854783 O\n0.645217 0.192637 0.992737 O\n0.145217 0.307363 0.007263 O\n0.354783 0.692637 0.507263 O\n0.854783 0.807363 0.492737 O\n0.007263 0.354783 0.807363 O\n0.992737 0.854783 0.692637 O\n0.492737 0.645217 0.307363 O\n0.507263 0.145217 0.192637 O\n0.807363 0.007263 0.354783 O\n0.692637 0.992737 0.854783 O\n0.307363 0.492737 0.645217 O\n0.192637 0.507263 0.145217 O\n0.354783 0.807363 0.007263 O\n0.854783 0.692637 0.992737 O\n0.645217 0.307363 0.492737 O\n0.145217 0.192637 0.507263 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Cs",
"V",
"P",
"O"
],
"chemical_system": "Cs-O-P-V",
"density": 3.0586616460558824,
"density_atomic": 0.06634607748682642,
"volume": 3255.6559209229613,
"volume_molar": 9.076860287928474,
"formula_full": "Cs12 V12 P48 O144",
"formula_reduced": "CsV(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -1661.98153858,
"energy_per_atom": -7.6943589749074075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1542.65353858,
"band_gap": 0.0170000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999984,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.846000Z",
"spacegroup": 205
},
{
"id": "mp-1197459",
"created_at": "2022-09-04T14:41:47.206279Z",
"structure_string": "Ca24 Mg24 B48 O120\n1.0\n0.000000 0.000000 -5.532483\n0.000000 -11.198328 0.000000\n-36.534793 0.000000 0.000000\nCa Mg B O\n24 24 48 120\ndirect\n0.614975 0.126996 0.470368 Ca\n0.385025 0.373004 0.970368 Ca\n0.885025 0.626996 0.529632 Ca\n0.114975 0.873004 0.029632 Ca\n0.385025 0.873004 0.529632 Ca\n0.614975 0.626996 0.029632 Ca\n0.114975 0.373004 0.470368 Ca\n0.885025 0.126996 0.970368 Ca\n0.185331 0.881860 0.364077 Ca\n0.814669 0.618140 0.864077 Ca\n0.314669 0.381860 0.635923 Ca\n0.685331 0.118140 0.135923 Ca\n0.814669 0.118140 0.635923 Ca\n0.185331 0.381860 0.135923 Ca\n0.685331 0.618140 0.364077 Ca\n0.314669 0.881860 0.864077 Ca\n0.371871 0.119379 0.302493 Ca\n0.628129 0.380621 0.802493 Ca\n0.128129 0.619379 0.697507 Ca\n0.871871 0.880621 0.197507 Ca\n0.628129 0.880621 0.697507 Ca\n0.371871 0.619379 0.197507 Ca\n0.871871 0.380621 0.302493 Ca\n0.128129 0.119379 0.802493 Ca\n0.639417 0.871865 0.420799 Mg\n0.360583 0.628135 0.920799 Mg\n0.860583 0.371865 0.579201 Mg\n0.139417 0.128135 0.079201 Mg\n0.360583 0.128135 0.579201 Mg\n0.639417 0.371865 0.079201 Mg\n0.139417 0.628135 0.420799 Mg\n0.860583 0.871865 0.920799 Mg\n0.135253 0.128217 0.412094 Mg\n0.864747 0.371783 0.912094 Mg\n0.364747 0.628217 0.587906 Mg\n0.635253 0.871783 0.087906 Mg\n0.864747 0.871783 0.587906 Mg\n0.135253 0.628217 0.087906 Mg\n0.635253 0.371783 0.412094 Mg\n0.364747 0.128217 0.912094 Mg\n0.406673 0.869101 0.254358 Mg\n0.593327 0.630899 0.754358 Mg\n0.093327 0.369101 0.745642 Mg\n0.906673 0.130899 0.245642 Mg\n0.593327 0.130899 0.745642 Mg\n0.406673 0.369101 0.245642 Mg\n0.906673 0.630899 0.254358 Mg\n0.093327 0.869101 0.754358 Mg\n0.122561 0.875677 0.441759 B\n0.877439 0.624323 0.941759 B\n0.377439 0.375677 0.558241 B\n0.622561 0.124323 0.058241 B\n0.877439 0.124323 0.558241 B\n0.122561 0.375677 0.058241 B\n0.622561 0.624323 0.441759 B\n0.377439 0.875677 0.941759 B\n0.641984 0.115767 0.391542 B\n0.358016 0.384233 0.891542 B\n0.858016 0.615767 0.608458 B\n0.141984 0.884233 0.108458 B\n0.358016 0.884233 0.608458 B\n0.641984 0.615767 0.108458 B\n0.141984 0.384233 0.391542 B\n0.858016 0.115767 0.891542 B\n0.905938 0.883461 0.276285 B\n0.094062 0.616539 0.776285 B\n0.594062 0.383461 0.723715 B\n0.405938 0.116539 0.223715 B\n0.094062 0.116539 0.723715 B\n0.905938 0.383461 0.223715 B\n0.405938 0.616539 0.276285 B\n0.594062 0.883461 0.776285 B\n0.848482 0.880407 0.496226 B\n0.151518 0.619593 0.996226 B\n0.651518 0.380407 0.503774 B\n0.348482 0.119593 0.003774 B\n0.151518 0.119593 0.503774 B\n0.848482 0.380407 0.003774 B\n0.348482 0.619593 0.496226 B\n0.651518 0.880407 0.996226 B\n0.904140 0.123157 0.336581 B\n0.095860 0.376843 0.836581 B\n0.595860 0.623157 0.663419 B\n0.404140 0.876843 0.163419 B\n0.095860 0.876843 0.663419 B\n0.904140 0.623157 0.163419 B\n0.404140 0.376843 0.336581 B\n0.595860 0.123157 0.836581 B\n0.642872 0.877056 0.330400 B\n0.357128 0.622944 0.830400 B\n0.857128 0.377056 0.669600 B\n0.142872 0.122944 0.169600 B\n0.357128 0.122944 0.669600 B\n0.642872 0.377056 0.169600 B\n0.142872 0.622944 0.330400 B\n0.857128 0.877056 0.830400 B\n0.293635 0.801838 0.426990 O\n0.706365 0.698162 0.926990 O\n0.206365 0.301838 0.573010 O\n0.793635 0.198162 0.073010 O\n0.706365 0.198162 0.573010 O\n0.293635 0.301838 0.073010 O\n0.793635 0.698162 0.426990 O\n0.206365 0.801838 0.926990 O\n0.781620 0.195410 0.410726 O\n0.218380 0.304590 0.910726 O\n0.718380 0.695410 0.589274 O\n0.281620 0.804590 0.089274 O\n0.218380 0.804590 0.589274 O\n0.781620 0.695410 0.089274 O\n0.281620 0.304590 0.410726 O\n0.718380 0.195410 0.910726 O\n0.762105 0.804063 0.257706 O\n0.237895 0.695937 0.757706 O\n0.737895 0.304063 0.742294 O\n0.262105 0.195937 0.242294 O\n0.237895 0.195937 0.742294 O\n0.762105 0.304063 0.242294 O\n0.262105 0.695937 0.257706 O\n0.737895 0.804063 0.757706 O\n0.988111 0.950138 0.419855 O\n0.011889 0.549862 0.919855 O\n0.511889 0.450138 0.580145 O\n0.488111 0.049862 0.080145 O\n0.011889 0.049862 0.580145 O\n0.988111 0.450138 0.080145 O\n0.488111 0.549862 0.419855 O\n0.511889 0.950138 0.919855 O\n0.476983 0.044166 0.409183 O\n0.523017 0.455834 0.909183 O\n0.023017 0.544166 0.590817 O\n0.976983 0.955834 0.090817 O\n0.523017 0.955834 0.590817 O\n0.476983 0.544166 0.090817 O\n0.976983 0.455834 0.409183 O\n0.023017 0.044166 0.909183 O\n0.068068 0.954818 0.258013 O\n0.931932 0.545182 0.758013 O\n0.431932 0.454818 0.741987 O\n0.568068 0.045182 0.241987 O\n0.931932 0.045182 0.741987 O\n0.068068 0.454818 0.241987 O\n0.568068 0.545182 0.258013 O\n0.431932 0.954818 0.758013 O\n0.083756 0.872504 0.480301 O\n0.916244 0.627496 0.980301 O\n0.416244 0.372504 0.519699 O\n0.583756 0.127496 0.019699 O\n0.916244 0.127496 0.519699 O\n0.083756 0.372504 0.019699 O\n0.583756 0.627496 0.480301 O\n0.416244 0.872504 0.980301 O\n0.671724 0.107542 0.353236 O\n0.328276 0.392458 0.853236 O\n0.828276 0.607542 0.646764 O\n0.171724 0.892458 0.146764 O\n0.328276 0.892458 0.646764 O\n0.671724 0.607542 0.146764 O\n0.171724 0.392458 0.353236 O\n0.828276 0.107542 0.853236 O\n0.878863 0.890897 0.314753 O\n0.121137 0.609103 0.814753 O\n0.621137 0.390897 0.685247 O\n0.378863 0.109103 0.185247 O\n0.121137 0.109103 0.685247 O\n0.878863 0.390897 0.185247 O\n0.378863 0.609103 0.314753 O\n0.621137 0.890897 0.814753 O\n0.652572 0.917554 0.476798 O\n0.347428 0.582446 0.976798 O\n0.847428 0.417554 0.523202 O\n0.152572 0.082446 0.023202 O\n0.347428 0.082446 0.523202 O\n0.652572 0.417554 0.023202 O\n0.152572 0.582446 0.476798 O\n0.847428 0.917554 0.976798 O\n0.110182 0.095783 0.355296 O\n0.889818 0.404217 0.855296 O\n0.389818 0.595783 0.644704 O\n0.610182 0.904217 0.144704 O\n0.889818 0.904217 0.644704 O\n0.110182 0.595783 0.144704 O\n0.610182 0.404217 0.355296 O\n0.389818 0.095783 0.855296 O\n0.442166 0.909162 0.310853 O\n0.557834 0.590838 0.810853 O\n0.057834 0.409162 0.689147 O\n0.942166 0.090838 0.189147 O\n0.557834 0.090838 0.689147 O\n0.442166 0.409162 0.189147 O\n0.942166 0.590838 0.310853 O\n0.057834 0.909162 0.810853 O\n0.168843 0.158472 0.468371 O\n0.831157 0.341528 0.968371 O\n0.331157 0.658472 0.531629 O\n0.668843 0.841528 0.031629 O\n0.831157 0.841528 0.531629 O\n0.168843 0.658472 0.031629 O\n0.668843 0.341528 0.468371 O\n0.331157 0.158472 0.968371 O\n0.629843 0.830784 0.364894 O\n0.370157 0.669216 0.864894 O\n0.870157 0.330784 0.635106 O\n0.129843 0.169216 0.135106 O\n0.370157 0.169216 0.635106 O\n0.629843 0.330784 0.135106 O\n0.129843 0.669216 0.364894 O\n0.870157 0.830784 0.864894 O\n0.904214 0.166946 0.301710 O\n0.095786 0.333054 0.801710 O\n0.595786 0.666946 0.698290 O\n0.404214 0.833054 0.198290 O\n0.095786 0.833054 0.698290 O\n0.904214 0.666946 0.198290 O\n0.404214 0.333054 0.301710 O\n0.595786 0.166946 0.801710 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"B",
"O"
],
"chemical_system": "B-Ca-Mg-O",
"density": 2.922763913584442,
"density_atomic": 0.09542756190734424,
"volume": 2263.4969990087984,
"volume_molar": 6.31069330456878,
"formula_full": "Ca24 Mg24 B48 O120",
"formula_reduced": "CaMgB2O5",
"formula_anonymous": "ABC2D5",
"energy": -1676.64813193,
"energy_per_atom": -7.762259870046297,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1594.20813193,
"band_gap": 5.3634,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.572000Z",
"spacegroup": 61
},
{
"id": "mp-1200341",
"created_at": "2022-09-04T14:41:14.955384Z",
"structure_string": "P24 S24 N24 Cl96 O48\n1.0\n-15.552683 0.000000 0.488441\n-0.009144 0.000000 -17.469346\n0.000000 -19.448494 0.000000\nP S N Cl O\n24 24 24 96 48\ndirect\n0.953636 0.622694 0.640751 P\n0.046364 0.877306 0.140751 P\n0.046364 0.377306 0.359249 P\n0.953636 0.122694 0.859249 P\n0.380550 0.558581 0.112426 P\n0.619450 0.941419 0.612426 P\n0.619450 0.441419 0.887574 P\n0.380550 0.058581 0.387574 P\n0.277792 0.754352 0.888037 P\n0.722208 0.745648 0.388037 P\n0.722208 0.245648 0.111963 P\n0.277792 0.254352 0.611963 P\n0.548615 0.397484 0.385273 P\n0.451385 0.102516 0.885273 P\n0.451385 0.602516 0.614727 P\n0.548615 0.897484 0.114727 P\n0.122641 0.467548 0.868173 P\n0.877359 0.032452 0.368173 P\n0.877359 0.532452 0.131827 P\n0.122641 0.967548 0.631827 P\n0.777215 0.266762 0.633327 P\n0.222785 0.233238 0.133327 P\n0.222785 0.733238 0.366673 P\n0.777215 0.766762 0.866673 P\n0.132542 0.583920 0.633435 S\n0.867458 0.916080 0.133435 S\n0.867458 0.416080 0.366565 S\n0.132542 0.083920 0.866565 S\n0.195097 0.545004 0.112335 S\n0.804903 0.954996 0.612335 S\n0.804903 0.454996 0.887665 S\n0.195097 0.045004 0.387665 S\n0.462263 0.759585 0.877157 S\n0.537737 0.740415 0.377157 S\n0.537737 0.240415 0.122843 S\n0.462263 0.259585 0.622843 S\n0.365134 0.411045 0.378380 S\n0.634866 0.088955 0.878380 S\n0.634866 0.588955 0.621620 S\n0.365134 0.911045 0.121620 S\n0.306934 0.473530 0.886482 S\n0.693066 0.026470 0.386482 S\n0.693066 0.526470 0.113518 S\n0.306934 0.973530 0.613518 S\n0.962666 0.265549 0.630121 S\n0.037334 0.234451 0.130121 S\n0.037334 0.734451 0.369879 S\n0.962666 0.765549 0.869879 S\n0.042334 0.596373 0.669823 N\n0.957666 0.903627 0.169823 N\n0.957666 0.403627 0.330177 N\n0.042334 0.096373 0.830177 N\n0.286815 0.579199 0.090206 N\n0.713185 0.920801 0.590206 N\n0.713185 0.420801 0.909794 N\n0.286815 0.079199 0.409794 N\n0.372335 0.744061 0.914369 N\n0.627665 0.755939 0.414369 N\n0.627665 0.255939 0.085631 N\n0.372335 0.244061 0.585631 N\n0.457840 0.421289 0.412459 N\n0.542160 0.078711 0.912459 N\n0.542160 0.578711 0.587541 N\n0.457840 0.921289 0.087541 N\n0.215759 0.505065 0.866251 N\n0.784241 0.994935 0.366251 N\n0.784241 0.494935 0.133749 N\n0.215759 0.005065 0.633749 N\n0.869876 0.259258 0.664484 N\n0.130124 0.240742 0.164484 N\n0.130124 0.740742 0.335516 N\n0.869876 0.759258 0.835516 N\n0.177841 0.696240 0.613125 Cl\n0.822159 0.803760 0.113125 Cl\n0.822159 0.303760 0.386875 Cl\n0.177841 0.196240 0.886875 Cl\n0.945875 0.734789 0.622904 Cl\n0.054125 0.765211 0.122904 Cl\n0.054125 0.265211 0.377096 Cl\n0.945875 0.234789 0.877096 Cl\n0.866446 0.598307 0.712011 Cl\n0.133554 0.901693 0.212011 Cl\n0.133554 0.401693 0.287989 Cl\n0.866446 0.098307 0.787989 Cl\n0.912472 0.572595 0.554466 Cl\n0.087528 0.927405 0.054466 Cl\n0.087528 0.427405 0.445534 Cl\n0.912472 0.072595 0.945534 Cl\n0.169920 0.601823 0.204994 Cl\n0.830080 0.898177 0.704994 Cl\n0.830080 0.398177 0.795006 Cl\n0.169920 0.101823 0.295006 Cl\n0.419011 0.604630 0.201804 Cl\n0.580989 0.895370 0.701804 Cl\n0.580989 0.395370 0.798196 Cl\n0.419011 0.104630 0.298196 Cl\n0.459329 0.603042 0.042141 Cl\n0.540671 0.896958 0.542141 Cl\n0.540671 0.396958 0.957859 Cl\n0.459329 0.103042 0.457859 Cl\n0.406252 0.448328 0.119767 Cl\n0.593748 0.051672 0.619767 Cl\n0.593748 0.551672 0.880233 Cl\n0.406252 0.948328 0.380233 Cl\n0.487350 0.877016 0.893465 Cl\n0.512650 0.622984 0.393465 Cl\n0.512650 0.122984 0.106535 Cl\n0.487350 0.377016 0.606535 Cl\n0.242028 0.863187 0.882241 Cl\n0.757972 0.636813 0.382241 Cl\n0.757972 0.136813 0.117759 Cl\n0.242028 0.363187 0.617759 Cl\n0.199450 0.703661 0.955150 Cl\n0.800550 0.796339 0.455150 Cl\n0.800550 0.296339 0.044850 Cl\n0.199450 0.203661 0.544850 Cl\n0.248573 0.708625 0.796997 Cl\n0.751427 0.791375 0.296997 Cl\n0.751427 0.291375 0.203003 Cl\n0.248573 0.208625 0.703003 Cl\n0.330596 0.296025 0.397926 Cl\n0.669404 0.203975 0.897926 Cl\n0.669404 0.703975 0.602074 Cl\n0.330596 0.796025 0.102074 Cl\n0.569341 0.285244 0.387587 Cl\n0.430659 0.214756 0.887587 Cl\n0.430659 0.714756 0.612413 Cl\n0.569341 0.785244 0.112413 Cl\n0.635123 0.445548 0.447400 Cl\n0.364877 0.054452 0.947400 Cl\n0.364877 0.554452 0.552600 Cl\n0.635123 0.945548 0.052600 Cl\n0.579485 0.430068 0.290252 Cl\n0.420515 0.069932 0.790252 Cl\n0.420515 0.569932 0.709748 Cl\n0.579485 0.930068 0.209748 Cl\n0.328794 0.388359 0.812513 Cl\n0.671206 0.111641 0.312513 Cl\n0.671206 0.611641 0.187487 Cl\n0.328794 0.888359 0.687487 Cl\n0.094333 0.397593 0.789754 Cl\n0.905667 0.102407 0.289754 Cl\n0.905667 0.602407 0.210246 Cl\n0.094333 0.897593 0.710246 Cl\n0.041114 0.551739 0.861905 Cl\n0.958886 0.948261 0.361905 Cl\n0.958886 0.448261 0.138095 Cl\n0.041114 0.051739 0.638095 Cl\n0.090842 0.406911 0.951698 Cl\n0.909158 0.093089 0.451698 Cl\n0.909158 0.593089 0.048302 Cl\n0.090842 0.906911 0.548302 Cl\n0.982627 0.383383 0.614880 Cl\n0.017373 0.116617 0.114880 Cl\n0.017373 0.616617 0.385120 Cl\n0.982627 0.883383 0.885120 Cl\n0.745597 0.373909 0.611302 Cl\n0.254403 0.126091 0.111302 Cl\n0.254403 0.626091 0.388698 Cl\n0.745597 0.873909 0.888698 Cl\n0.695610 0.230001 0.704935 Cl\n0.304390 0.269999 0.204935 Cl\n0.304390 0.769999 0.295065 Cl\n0.695610 0.730001 0.795065 Cl\n0.749589 0.206019 0.549350 Cl\n0.250411 0.293981 0.049350 Cl\n0.250411 0.793981 0.450650 Cl\n0.749589 0.706019 0.950650 Cl\n0.191117 0.555446 0.683707 O\n0.808883 0.944554 0.183707 O\n0.808883 0.444554 0.316293 O\n0.191117 0.055446 0.816293 O\n0.125994 0.547297 0.567200 O\n0.874006 0.952703 0.067200 O\n0.874006 0.452703 0.432800 O\n0.125994 0.047297 0.932800 O\n0.132277 0.573170 0.065082 O\n0.867723 0.926830 0.565082 O\n0.867723 0.426830 0.934918 O\n0.132277 0.073170 0.434918 O\n0.193997 0.464819 0.129892 O\n0.806003 0.035181 0.629892 O\n0.806003 0.535181 0.870108 O\n0.193997 0.964819 0.370108 O\n0.527539 0.722632 0.916485 O\n0.472461 0.777368 0.416485 O\n0.472461 0.277368 0.083515 O\n0.527539 0.222632 0.583515 O\n0.459985 0.750954 0.803548 O\n0.540015 0.749046 0.303548 O\n0.540015 0.249046 0.196452 O\n0.459985 0.250954 0.696452 O\n0.305568 0.453918 0.418369 O\n0.694432 0.046082 0.918369 O\n0.694432 0.546082 0.581631 O\n0.305568 0.953918 0.081631 O\n0.365125 0.417990 0.304458 O\n0.634875 0.082010 0.804458 O\n0.634875 0.582010 0.695542 O\n0.365125 0.917990 0.195542 O\n0.371372 0.532096 0.872481 O\n0.628628 0.967904 0.372481 O\n0.628628 0.467904 0.127519 O\n0.371372 0.032096 0.627519 O\n0.307447 0.434269 0.951792 O\n0.692553 0.065731 0.451792 O\n0.692553 0.565731 0.048208 O\n0.307447 0.934269 0.548208 O\n0.025113 0.246003 0.681206 O\n0.974887 0.253997 0.181206 O\n0.974887 0.753997 0.318794 O\n0.025113 0.746003 0.818794 O\n0.966492 0.231657 0.562637 O\n0.033508 0.268343 0.062637 O\n0.033508 0.768343 0.437363 O\n0.966492 0.731657 0.937363 O\n",
"nsites": 216,
"nelements": 5,
"elements": [
"P",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-P-S",
"density": 1.8919523864709218,
"density_atomic": 0.04087696733611887,
"volume": 5284.149340725247,
"volume_molar": 14.73235700310585,
"formula_full": "P24 S24 N24 Cl96 O48",
"formula_reduced": "PSN(Cl2O)2",
"formula_anonymous": "ABCD2E4",
"energy": -1085.26426747,
"energy_per_atom": -5.0243716086574075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -984.68026747,
"band_gap": 3.9977,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.942000Z",
"spacegroup": 14
},
{
"id": "mp-1204057",
"created_at": "2022-09-04T14:41:08.915974Z",
"structure_string": "Si72 O144\n1.0\n-7.233917 -12.529512 0.000033\n-7.233851 12.529474 -0.000017\n0.000029 0.000051 -25.354052\nSi O\n72 144\ndirect\n0.666673 0.333325 0.062901 Si\n0.333349 0.666675 0.062901 Si\n0.333335 0.666675 0.937099 Si\n0.666660 0.333325 0.937099 Si\n0.468752 0.234374 0.135801 Si\n0.765627 0.531249 0.135801 Si\n0.765635 0.234367 0.135800 Si\n0.234377 0.765626 0.135801 Si\n0.234378 0.468751 0.135801 Si\n0.531268 0.765633 0.135800 Si\n0.531252 0.765628 0.864196 Si\n0.234373 0.468751 0.864199 Si\n0.234367 0.765632 0.864203 Si\n0.765624 0.234372 0.864196 Si\n0.765622 0.531249 0.864199 Si\n0.468735 0.234368 0.864203 Si\n0.390206 0.000000 0.160811 Si\n0.609797 0.609795 0.160811 Si\n0.000002 0.390205 0.160811 Si\n0.609797 1.000000 0.160812 Si\n0.390205 0.390204 0.160811 Si\n0.000001 0.609796 0.160811 Si\n0.609794 1.000000 0.839188 Si\n0.390202 0.390204 0.839189 Si\n-0.000001 0.609796 0.839189 Si\n0.390202 0.000000 0.839189 Si\n0.609795 0.609795 0.839188 Si\n0.000000 0.390205 0.839188 Si\n0.666676 0.333324 0.210763 Si\n0.333351 0.666676 0.210763 Si\n0.333324 0.666675 0.789237 Si\n0.666649 0.333325 0.789237 Si\n0.666674 0.333325 0.339370 Si\n0.333350 0.666675 0.339370 Si\n0.333325 0.666676 0.660629 Si\n0.666650 0.333324 0.660629 Si\n0.390165 0.000000 0.287611 Si\n0.609837 0.609838 0.287612 Si\n-0.000001 0.390162 0.287612 Si\n0.609838 1.000000 0.287611 Si\n0.390164 0.390164 0.287611 Si\n0.000000 0.609836 0.287611 Si\n0.609835 1.000000 0.712388 Si\n0.390163 0.390162 0.712388 Si\n0.000001 0.609838 0.712388 Si\n0.390162 0.000000 0.712389 Si\n0.609836 0.609836 0.712388 Si\n0.000000 0.390164 0.712388 Si\n0.421278 0.210639 0.345838 Si\n0.789362 0.578723 0.345837 Si\n0.789365 0.210635 0.345838 Si\n0.210640 0.789361 0.345838 Si\n0.210639 0.421277 0.345837 Si\n0.578730 0.789365 0.345838 Si\n0.578722 0.789361 0.654162 Si\n0.210638 0.421277 0.654163 Si\n0.210635 0.789365 0.654162 Si\n0.789360 0.210639 0.654162 Si\n0.789361 0.578723 0.654163 Si\n0.421270 0.210635 0.654162 Si\n0.254402 0.127202 0.439980 Si\n0.872799 0.745598 0.439981 Si\n0.872801 0.127201 0.439983 Si\n0.127201 0.872798 0.439980 Si\n0.127202 0.254402 0.439981 Si\n0.745600 0.872799 0.439983 Si\n0.745598 0.872799 0.560020 Si\n0.127200 0.254402 0.560019 Si\n0.127199 0.872799 0.560018 Si\n0.872799 0.127201 0.560020 Si\n0.872798 0.745598 0.560019 Si\n0.254401 0.127201 0.560018 Si\n0.666678 0.333312 -0.000000 O\n0.333366 0.666688 -0.000000 O\n0.543439 0.271714 0.083204 O\n0.728286 0.456561 0.083203 O\n0.728290 0.271711 0.083202 O\n0.271725 0.728286 0.083204 O\n0.271725 0.543439 0.083203 O\n0.456578 0.728289 0.083202 O\n0.456566 0.728289 0.916792 O\n0.271713 0.543439 0.916797 O\n0.271712 0.728286 0.916802 O\n0.728277 0.271711 0.916792 O\n0.728274 0.456561 0.916797 O\n0.543426 0.271714 0.916802 O\n0.393827 0.105245 0.135536 O\n0.711419 0.606168 0.135537 O\n0.894765 0.288579 0.135535 O\n0.288582 0.894755 0.135536 O\n0.105251 0.393832 0.135537 O\n0.606186 0.711421 0.135535 O\n0.606184 0.894761 0.135535 O\n0.288582 0.393826 0.135536 O\n0.105249 0.711418 0.135537 O\n0.711423 0.105239 0.135535 O\n0.894755 0.606174 0.135536 O\n0.393831 0.288582 0.135537 O\n0.606174 0.894755 0.864463 O\n0.288581 0.393833 0.864464 O\n0.105236 0.711420 0.864466 O\n0.711419 0.105245 0.864463 O\n0.894748 0.606167 0.864464 O\n0.393816 0.288580 0.864466 O\n0.393819 0.105241 0.864466 O\n0.711418 0.606174 0.864464 O\n0.894752 0.288582 0.864463 O\n0.288578 0.894759 0.864466 O\n0.105244 0.393826 0.864464 O\n0.606170 0.711418 0.864463 O\n0.543765 0.271876 0.189094 O\n0.728124 0.456236 0.189094 O\n0.728127 0.271873 0.189092 O\n0.271889 0.728124 0.189094 O\n0.271888 0.543764 0.189094 O\n0.456254 0.728127 0.189092 O\n0.456236 0.728124 0.810904 O\n0.271877 0.543765 0.810906 O\n0.271873 0.728126 0.810910 O\n0.728112 0.271876 0.810904 O\n0.728112 0.456235 0.810906 O\n0.543747 0.271874 0.810910 O\n0.666689 0.333311 0.274566 O\n0.333378 0.666689 0.274566 O\n0.333310 0.666689 0.725434 O\n0.666621 0.333311 0.725434 O\n0.376447 0.000000 0.224159 O\n0.623555 0.623555 0.224159 O\n0.000000 0.376445 0.224159 O\n0.623554 1.000000 0.224160 O\n0.376445 0.376445 0.224159 O\n0.000000 0.623555 0.224159 O\n0.623553 1.000000 0.775840 O\n0.376445 0.376445 0.775841 O\n0.000000 0.623555 0.775841 O\n0.376446 0.000000 0.775841 O\n0.623554 0.623554 0.775841 O\n1.000000 0.376446 0.775841 O\n0.499999 0.000000 0.146043 O\n0.499999 0.500000 0.146043 O\n0.999999 0.500000 0.146043 O\n0.500002 1.000000 0.853957 O\n0.500001 0.500000 0.853957 O\n0.000001 0.500000 0.853957 O\n0.499998 0.000000 0.302097 O\n0.499999 0.500000 0.302097 O\n0.999999 0.500000 0.302097 O\n0.500001 1.000000 0.697903 O\n0.500001 0.500000 0.697903 O\n0.000001 0.500000 0.697903 O\n0.393608 0.105367 0.311499 O\n0.711760 0.606390 0.311499 O\n0.894634 0.288239 0.311498 O\n0.288241 0.894633 0.311499 O\n0.105370 0.393610 0.311499 O\n0.606395 0.711761 0.311498 O\n0.606394 0.894633 0.311498 O\n0.288241 0.393607 0.311498 O\n0.105369 0.711758 0.311499 O\n0.711761 0.105367 0.311498 O\n0.894633 0.606393 0.311498 O\n0.393610 0.288242 0.311499 O\n0.606392 0.894633 0.688501 O\n0.288240 0.393610 0.688501 O\n0.105365 0.711760 0.688502 O\n0.711758 0.105367 0.688501 O\n0.894630 0.606390 0.688501 O\n0.393605 0.288240 0.688502 O\n0.393606 0.105367 0.688502 O\n0.711760 0.606393 0.688501 O\n0.894632 0.288242 0.688501 O\n0.288239 0.894633 0.688502 O\n0.105367 0.393607 0.688501 O\n0.606390 0.711758 0.688501 O\n0.546336 0.273164 0.362228 O\n0.726837 0.453665 0.362228 O\n0.726837 0.273163 0.362240 O\n0.273172 0.726836 0.362228 O\n0.273172 0.546335 0.362228 O\n0.453675 0.726837 0.362240 O\n0.453665 0.726837 0.637772 O\n0.273163 0.546335 0.637772 O\n0.273163 0.726837 0.637760 O\n0.726828 0.273163 0.637772 O\n0.726828 0.453665 0.637772 O\n0.546326 0.273163 0.637760 O\n0.354808 0.177405 0.400306 O\n0.822596 0.645192 0.400306 O\n0.822601 0.177399 0.400307 O\n0.177403 0.822595 0.400306 O\n0.177404 0.354808 0.400306 O\n0.645203 0.822601 0.400307 O\n0.645192 0.822595 0.599694 O\n0.177404 0.354808 0.599694 O\n0.177398 0.822601 0.599693 O\n0.822597 0.177405 0.599694 O\n0.822597 0.645192 0.599694 O\n0.354797 0.177399 0.599693 O\n0.181279 1.000000 0.429745 O\n0.818723 0.818721 0.429744 O\n0.000003 0.181279 0.429744 O\n0.818724 0.000000 0.429744 O\n0.181279 0.181278 0.429744 O\n0.000001 0.818722 0.429744 O\n0.818721 0.000000 0.570256 O\n0.181277 0.181279 0.570255 O\n0.999998 0.818721 0.570255 O\n0.181276 1.000000 0.570255 O\n0.818721 0.818721 0.570256 O\n-0.000000 0.181279 0.570256 O\n0.301097 0.150549 0.499999 O\n0.849451 0.698902 0.500000 O\n0.849452 0.150549 0.500001 O\n0.150548 0.849451 0.499999 O\n0.150549 0.301098 0.500000 O\n0.698903 0.849451 0.500001 O\n",
"nsites": 216,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5630043592817262,
"density_atomic": 0.046997130348565126,
"volume": 4596.025297672131,
"volume_molar": 12.813847814399294,
"formula_full": "Si72 O144",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1805.1828265000004,
"energy_per_atom": -8.357327900462964,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1706.2548265,
"band_gap": 5.5444,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007576,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.610000Z",
"spacegroup": 191
}
]
}