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{
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{
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"structure_string": "Ge8 W8 O32\n1.0\n7.120846 0.000000 0.000000\n0.000000 7.675609 0.000000\n0.000000 7.639249 12.660970\nGe W O\n8 8 32\ndirect\n0.036735 0.599290 0.810415 Ge\n0.241561 0.977192 0.868750 Ge\n0.741561 0.022808 0.631250 Ge\n0.536735 0.400710 0.689585 Ge\n0.463265 0.599290 0.310415 Ge\n0.258439 0.977192 0.368750 Ge\n0.758439 0.022808 0.131250 Ge\n0.963265 0.400710 0.189585 Ge\n0.826983 0.997203 0.921914 W\n0.552617 0.435182 0.917997 W\n0.052617 0.564818 0.582003 W\n0.326983 0.002797 0.578086 W\n0.673017 0.997203 0.421914 W\n0.947383 0.435182 0.417997 W\n0.447383 0.564818 0.082003 W\n0.173017 0.002797 0.078086 W\n0.638015 0.811647 0.979031 O\n0.724125 0.194033 0.972980 O\n0.374893 0.603809 0.934428 O\n0.080851 0.134478 0.918287 O\n0.988963 0.860875 0.877157 O\n0.728588 0.619399 0.839216 O\n0.442964 0.409818 0.811115 O\n0.717823 0.178355 0.794900 O\n0.217823 0.821645 0.705100 O\n0.942964 0.590182 0.688885 O\n0.228588 0.380601 0.660784 O\n0.488963 0.139125 0.622843 O\n0.580851 0.865522 0.581713 O\n0.224125 0.805967 0.527020 O\n0.874893 0.396191 0.565572 O\n0.138015 0.188353 0.520969 O\n0.861985 0.811647 0.479031 O\n0.125107 0.603809 0.434428 O\n0.775875 0.194033 0.472980 O\n0.419149 0.134478 0.418287 O\n0.511037 0.860875 0.377157 O\n0.771412 0.619399 0.339216 O\n0.057036 0.409818 0.311115 O\n0.782177 0.178355 0.294900 O\n0.282177 0.821645 0.205100 O\n0.557036 0.590182 0.188885 O\n0.271412 0.380601 0.160784 O\n0.011037 0.139125 0.122843 O\n0.919149 0.865522 0.081713 O\n0.625107 0.396191 0.065572 O\n0.275875 0.805967 0.027020 O\n0.361985 0.188353 0.020969 O\n",
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{
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"structure_string": "Ba2 Sr1 Ta6 Bi6 O27\n1.0\n3.888801 0.000000 0.000000\n0.000000 11.869295 0.000000\n1.944400 -5.934647 12.829872\nBa Sr Ta Bi O\n2 1 6 6 27\ndirect\n0.000000 0.332560 0.000000 Ba\n0.000000 0.667440 0.000000 Ba\n0.000000 0.000000 0.000000 Sr\n0.412000 0.253060 0.176001 Ta\n0.410722 0.589278 0.178556 Ta\n0.412000 0.922941 0.176001 Ta\n0.589278 0.410722 0.821444 Ta\n0.588000 0.746940 0.823999 Ta\n0.588000 0.077059 0.823999 Ta\n0.201538 0.465075 0.596924 Bi\n0.200978 0.799022 0.598044 Bi\n0.201538 0.131849 0.596924 Bi\n0.799022 0.200978 0.401956 Bi\n0.798462 0.534925 0.403076 Bi\n0.798462 0.868151 0.403076 Bi\n0.926181 0.234666 0.147638 O\n0.924444 0.575556 0.151111 O\n0.926181 0.912972 0.147638 O\n0.418076 0.081924 0.163848 O\n0.416939 0.415754 0.166122 O\n0.416939 0.750369 0.166122 O\n0.075556 0.424444 0.848889 O\n0.073819 0.765334 0.852362 O\n0.073819 0.087028 0.852362 O\n0.583061 0.584246 0.833878 O\n0.581924 0.918076 0.836152 O\n0.583061 0.249631 0.833878 O\n0.750173 0.416751 0.499655 O\n0.750300 0.749700 0.499399 O\n0.750173 0.082904 0.499655 O\n0.249700 0.250300 0.500601 O\n0.249827 0.583249 0.500345 O\n0.249827 0.917096 0.500345 O\n0.337864 0.326772 0.324271 O\n0.336999 0.663001 0.326003 O\n0.337864 0.997500 0.324271 O\n0.663001 0.336999 0.673997 O\n0.662136 0.673228 0.675729 O\n0.662136 0.002500 0.675729 O\n0.500000 0.161996 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.838004 0.000000 O\n",
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{
"id": "mp-1044590",
"created_at": "2022-09-04T14:39:59.647410Z",
"structure_string": "Ca2 Mn6 P8 O28\n1.0\n7.889412 0.000000 0.000000\n0.000000 7.679087 0.000000\n0.000000 3.580277 9.016607\nCa Mn P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.122771 0.807688 0.529755 Mn\n0.622771 0.192312 0.970245 Mn\n0.877229 0.192312 0.470245 Mn\n0.377229 0.807688 0.029755 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.934684 0.398940 0.706461 P\n0.434684 0.601060 0.793539 P\n0.065316 0.601060 0.293539 P\n0.565316 0.398940 0.206461 P\n0.203178 0.125746 0.689922 P\n0.703178 0.874254 0.810078 P\n0.796822 0.874254 0.310078 P\n0.296822 0.125746 0.189922 P\n0.371677 0.181596 0.607792 O\n0.871677 0.818404 0.892208 O\n0.628323 0.818404 0.392208 O\n0.128323 0.181596 0.107792 O\n0.384577 0.723259 0.630629 O\n0.884577 0.276741 0.869371 O\n0.615423 0.276741 0.369371 O\n0.115423 0.723259 0.130629 O\n0.807658 0.380458 0.593842 O\n0.307658 0.619542 0.906158 O\n0.192342 0.619542 0.406158 O\n0.692342 0.380458 0.093842 O\n0.116120 0.322620 0.675103 O\n0.616120 0.677380 0.824897 O\n0.883880 0.677380 0.324897 O\n0.383880 0.322620 0.175103 O\n0.522522 0.595326 0.200367 O\n0.022522 0.404674 0.299633 O\n0.477478 0.404674 0.799633 O\n0.977478 0.595326 0.700367 O\n0.786826 0.986318 0.142873 O\n0.286826 0.013682 0.357127 O\n0.213174 0.013682 0.857127 O\n0.713174 0.986318 0.642873 O\n0.416604 0.034085 0.111494 O\n0.916604 0.965915 0.388506 O\n0.583396 0.965915 0.888506 O\n0.083396 0.034085 0.611494 O\n",
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{
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"structure_string": "Si14 O28\n1.0\n2.640097 12.978046 0.000000\n-2.640097 12.978046 0.000000\n0.000000 3.978582 11.593331\nSi O\n14 28\ndirect\n0.368901 0.368901 0.286371 Si\n0.717584 0.717584 0.481546 Si\n0.282416 0.282416 0.518454 Si\n0.717659 0.717659 0.218557 Si\n0.937315 0.937315 0.908418 Si\n0.631099 0.631099 0.713629 Si\n0.376027 0.376027 0.883651 Si\n0.623973 0.623973 0.116349 Si\n0.068180 0.068180 0.830291 Si\n0.062685 0.062685 0.091582 Si\n0.287736 0.287736 0.140173 Si\n0.712264 0.712264 0.859827 Si\n0.282341 0.282341 0.781443 Si\n0.931820 0.931820 0.169709 Si\n0.917839 0.917839 0.049229 O\n0.666658 0.666658 0.986182 O\n0.082161 0.082161 0.950771 O\n0.999677 0.500414 0.153871 O\n0.344127 0.344127 0.426488 O\n0.996911 0.996911 0.143772 O\n0.156097 0.656071 0.243673 O\n0.656671 0.656671 0.209055 O\n0.317503 0.317503 0.237940 O\n0.003089 0.003089 0.856228 O\n0.333342 0.333342 0.013818 O\n0.343929 0.843903 0.756327 O\n0.164919 0.664127 0.862931 O\n0.656071 0.156097 0.243673 O\n0.843903 0.343929 0.756327 O\n0.664127 0.164919 0.862931 O\n0.335873 0.835081 0.137069 O\n0.000000 0.500000 0.500000 O\n0.287291 0.287291 0.646609 O\n0.000323 0.499586 0.846129 O\n0.499586 0.000323 0.846129 O\n0.712709 0.712709 0.353391 O\n0.343329 0.343329 0.790945 O\n0.500000 0.000000 0.500000 O\n0.500414 0.999677 0.153871 O\n0.835081 0.335873 0.137069 O\n0.682497 0.682497 0.762060 O\n0.655873 0.655873 0.573512 O\n",
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{
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"structure_string": "Na2 Nb6 Te8 O32\n1.0\n7.555586 0.000000 0.000000\n0.000000 6.712650 0.000000\n0.000000 3.021388 14.107128\nNa Nb Te O\n2 6 8 32\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.500000 Na\n0.499787 0.076990 0.726405 Nb\n0.000213 0.076990 0.726405 Nb\n0.500213 0.923010 0.273595 Nb\n0.500000 0.000000 0.000000 Nb\n0.999787 0.923010 0.273595 Nb\n0.000000 0.000000 0.000000 Nb\n0.250000 0.489233 0.999291 Te\n0.250000 0.595677 0.721288 Te\n0.750000 0.052539 0.501705 Te\n0.750000 0.574317 0.710608 Te\n0.750000 0.510767 0.000709 Te\n0.250000 0.947461 0.498295 Te\n0.250000 0.425683 0.289392 Te\n0.750000 0.404323 0.278712 Te\n0.250000 0.009807 0.260976 O\n0.560815 0.379007 0.705004 O\n0.446459 0.781023 0.717999 O\n0.250000 0.312087 0.418963 O\n0.250000 0.143356 0.689185 O\n0.750000 0.387454 0.127486 O\n0.750000 0.687913 0.581037 O\n0.053541 0.781023 0.717999 O\n0.750000 0.346078 0.423029 O\n0.533127 0.952578 0.142104 O\n0.946459 0.218977 0.282001 O\n0.057530 0.876588 0.425945 O\n0.033127 0.047422 0.857896 O\n0.439185 0.620993 0.294996 O\n0.750000 0.856644 0.310815 O\n0.750000 0.990193 0.739024 O\n0.939185 0.379007 0.705004 O\n0.466873 0.047422 0.857896 O\n0.440680 0.296995 0.995051 O\n0.942470 0.123412 0.574055 O\n0.940680 0.703005 0.004949 O\n0.250000 0.612546 0.872514 O\n0.750000 0.079719 0.980905 O\n0.442470 0.876588 0.425945 O\n0.250000 0.653922 0.576971 O\n0.059320 0.296995 0.995051 O\n0.557530 0.123412 0.574055 O\n0.559320 0.703005 0.004949 O\n0.250000 0.920281 0.019095 O\n0.060815 0.620993 0.294996 O\n0.966873 0.952578 0.142104 O\n0.553541 0.218977 0.282001 O\n",
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{
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"id": "mp-707120",
"created_at": "2022-09-04T14:46:24.781611Z",
"structure_string": "Ba4 P8 H8 O32\n1.0\n7.745329 0.000000 0.000000\n0.000000 8.773896 0.000000\n0.000000 0.000000 10.656793\nBa P H O\n4 8 8 32\ndirect\n0.250000 0.400749 0.250000 Ba\n0.750000 0.099251 0.750000 Ba\n0.750000 0.599251 0.750000 Ba\n0.250000 0.900749 0.250000 Ba\n0.932426 0.210306 0.428022 P\n0.567574 0.210306 0.071978 P\n0.067574 0.289694 0.928022 P\n0.432426 0.289694 0.571978 P\n0.067574 0.789694 0.571978 P\n0.432426 0.789694 0.928022 P\n0.932426 0.710306 0.071978 P\n0.567574 0.710306 0.428022 P\n0.675348 0.945483 0.389313 H\n0.824652 0.945483 0.110687 H\n0.324652 0.554517 0.889313 H\n0.175348 0.554517 0.610687 H\n0.324652 0.054517 0.610687 H\n0.175348 0.054517 0.889313 H\n0.675348 0.445483 0.110687 H\n0.824652 0.445483 0.389313 H\n0.768459 0.111153 0.432840 O\n0.731541 0.111153 0.067160 O\n0.231541 0.388847 0.932840 O\n0.268459 0.388847 0.567160 O\n0.231541 0.888847 0.567160 O\n0.268459 0.888847 0.932840 O\n0.768459 0.611153 0.067160 O\n0.731541 0.611153 0.432840 O\n0.085831 0.141625 0.360463 O\n0.414169 0.141625 0.139537 O\n0.914169 0.358375 0.860463 O\n0.585831 0.358375 0.639537 O\n0.914169 0.858375 0.639537 O\n0.585831 0.858375 0.860463 O\n0.085831 0.641625 0.139537 O\n0.414169 0.641625 0.360463 O\n0.904584 0.366952 0.353973 O\n0.595416 0.366952 0.146027 O\n0.095416 0.133048 0.853973 O\n0.404584 0.133048 0.646027 O\n0.095416 0.633048 0.646027 O\n0.404584 0.633048 0.853973 O\n0.904584 0.866952 0.146027 O\n0.595416 0.866952 0.353973 O\n0.956778 0.242664 0.569944 O\n0.543222 0.242664 0.930056 O\n0.043222 0.257336 0.069944 O\n0.456778 0.257336 0.430056 O\n0.043222 0.757336 0.430056 O\n0.456778 0.757336 0.069944 O\n0.956778 0.742664 0.930056 O\n0.543222 0.742664 0.569944 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ba",
"P",
"H",
"O"
],
"chemical_system": "Ba-H-O-P",
"density": 3.0201113165289035,
"density_atomic": 0.07180330939969837,
"volume": 724.2006034922179,
"volume_molar": 8.386996101359776,
"formula_full": "Ba4 P8 H8 O32",
"formula_reduced": "BaP2(HO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -354.02666505,
"energy_per_atom": -6.808205097115385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.04266505,
"band_gap": 0.4731,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0003924,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.918000Z",
"spacegroup": 56
}
]
}