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"updated_at": "2021-11-28T01:36:59.495000Z",
"spacegroup": 14
},
{
"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",
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"elements": [
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],
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"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,
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"is_stable": null,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:36:59.925000Z",
"spacegroup": 61
},
{
"id": "mp-1201460",
"created_at": "2022-09-04T14:48:11.375667Z",
"structure_string": "Ba40 In24 F152\n1.0\n15.250207 0.000000 0.000000\n-0.000000 15.250207 0.000000\n0.000000 0.000000 15.796683\nBa In F\n40 24 152\ndirect\n0.271090 0.935316 0.250972 Ba\n0.728910 0.064684 0.750972 Ba\n0.935316 0.728910 0.500972 Ba\n0.064684 0.271090 0.000972 Ba\n0.730166 0.052781 0.247634 Ba\n0.269834 0.947219 0.747634 Ba\n0.052781 0.269834 0.497634 Ba\n0.947219 0.730166 0.997634 Ba\n0.076167 0.723648 0.253062 Ba\n0.923833 0.276352 0.753062 Ba\n0.723648 0.923833 0.503062 Ba\n0.276352 0.076167 0.003062 Ba\n0.916621 0.282877 0.238152 Ba\n0.083379 0.717123 0.738152 Ba\n0.282877 0.083379 0.488152 Ba\n0.717123 0.916621 0.988152 Ba\n0.789611 0.544396 0.265810 Ba\n0.210389 0.455604 0.765810 Ba\n0.544396 0.210389 0.515810 Ba\n0.455604 0.789611 0.015810 Ba\n0.218340 0.435171 0.261925 Ba\n0.781660 0.564829 0.761925 Ba\n0.435171 0.781660 0.511925 Ba\n0.564829 0.218340 0.011925 Ba\n0.602515 0.775775 0.261435 Ba\n0.397485 0.224225 0.761435 Ba\n0.775775 0.397485 0.511435 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F\n0.644034 0.348844 0.611679 F\n0.355966 0.651156 0.111679 F\n0.558196 0.299330 0.172073 F\n0.441804 0.700670 0.672073 F\n0.299330 0.441804 0.422073 F\n0.700670 0.558196 0.922073 F\n0.066685 0.214456 0.161519 F\n0.933315 0.785544 0.661519 F\n0.214456 0.933315 0.411519 F\n0.785544 0.066685 0.911519 F\n0.945342 0.618224 0.346468 F\n0.054658 0.381776 0.846468 F\n0.618224 0.054658 0.596468 F\n0.381776 0.945342 0.096468 F\n0.133749 0.138278 0.409043 F\n0.866251 0.861722 0.909043 F\n0.138278 0.866251 0.659043 F\n0.861722 0.133749 0.159043 F\n0.318756 0.575552 0.293916 F\n0.681244 0.424448 0.793916 F\n0.575552 0.681244 0.543916 F\n0.424448 0.318756 0.043916 F\n0.941146 0.813522 0.152375 F\n0.058854 0.186478 0.652375 F\n0.813522 0.058854 0.402375 F\n0.186478 0.941146 0.902375 F\n0.396441 0.896373 0.367752 F\n0.603559 0.103627 0.867752 F\n0.896373 0.603559 0.617752 F\n0.103627 0.396441 0.117752 F\n0.573422 0.951002 0.257879 F\n0.426578 0.048998 0.757879 F\n0.951002 0.426578 0.507879 F\n0.048998 0.573422 0.007879 F\n0.451885 0.102135 0.406054 F\n0.548115 0.897865 0.906054 F\n0.102135 0.548115 0.656054 F\n0.897865 0.451885 0.156054 F\n0.027414 0.574547 0.507029 F\n0.972586 0.425453 0.007029 F\n0.574547 0.972586 0.757029 F\n0.425453 0.027414 0.257029 F\n0.736305 0.222581 0.272485 F\n0.263695 0.777419 0.772485 F\n0.222581 0.263695 0.522485 F\n0.777419 0.736305 0.022485 F\n0.272712 0.110686 0.318543 F\n0.727288 0.889314 0.818543 F\n0.110686 0.727288 0.568543 F\n0.889314 0.272712 0.068543 F\n0.728672 0.397582 0.354191 F\n0.271328 0.602418 0.854191 F\n0.397582 0.271328 0.604191 F\n0.602418 0.728672 0.104191 F\n0.902311 0.434061 0.348281 F\n0.097689 0.565939 0.848281 F\n0.434061 0.097689 0.598281 F\n0.565939 0.902311 0.098281 F\n",
"nsites": 216,
"nelements": 3,
"elements": [
"Ba",
"In",
"F"
],
"chemical_system": "Ba-F-In",
"density": 5.033606256787653,
"density_atomic": 0.0587944552458635,
"volume": 3673.8158232224923,
"volume_molar": 10.242701858222743,
"formula_full": "Ba40 In24 F152",
"formula_reduced": "Ba5In3F19",
"formula_anonymous": "A3B5C19",
"energy": -1210.54255547,
"energy_per_atom": -5.604363682731481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1140.31855547,
"band_gap": 4.7376000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.019000Z",
"spacegroup": 78
}
]
}