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{
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{
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{
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{
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{
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"structure_string": "Mg14 Zr1 Cu1\n1.0\n6.372712 0.074315 0.000000\n-3.121997 5.407458 0.000000\n0.000000 0.000000 10.051039\nMg Zr Cu\n14 1 1\ndirect\n0.171874 0.335937 0.625000 Mg\n0.166315 0.833157 0.625000 Mg\n0.641673 0.307696 0.125000 Mg\n0.666441 0.337920 0.625000 Mg\n0.641673 0.833976 0.125000 Mg\n0.666441 0.828520 0.625000 Mg\n0.331639 0.164598 0.367418 Mg\n0.331639 0.164598 0.882582 Mg\n0.331639 0.667042 0.367418 Mg\n0.331639 0.667042 0.882582 Mg\n0.839440 0.169720 0.378602 Mg\n0.839440 0.169720 0.871398 Mg\n0.852015 0.676008 0.352844 Mg\n0.852015 0.676008 0.897156 Mg\n0.144559 0.322279 0.125000 Zr\n0.191560 0.845780 0.125000 Cu\n",
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{
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"structure_string": "Mg16 Si12\n1.0\n6.246878 0.000000 0.000000\n-1.713695 6.544546 0.000000\n-0.335489 -0.686124 13.187557\nMg Si\n16 12\ndirect\n0.790967 0.982176 0.004908 Mg\n0.715386 0.551583 0.878337 Mg\n0.978029 0.728490 0.434721 Mg\n0.184394 0.572562 0.252381 Mg\n0.086595 0.943069 0.821740 Mg\n0.119087 0.370040 0.920063 Mg\n0.526458 0.804638 0.404876 Mg\n0.320261 0.169214 0.374336 Mg\n0.270528 0.848783 0.622948 Mg\n0.409108 0.304355 0.704087 Mg\n0.896107 0.876017 0.224217 Mg\n0.845940 0.236426 0.369965 Mg\n0.954762 0.439558 0.686714 Mg\n0.721109 0.798351 0.669248 Mg\n0.501360 0.532230 0.083011 Mg\n0.447742 0.007795 0.169750 Mg\n0.630069 0.117009 0.549694 Si\n0.225284 0.466830 0.509096 Si\n0.448569 0.170776 0.934380 Si\n0.000282 0.684981 0.051706 Si\n0.360306 0.664803 0.792518 Si\n0.736696 0.146531 0.817035 Si\n0.660613 0.503730 0.278523 Si\n0.137384 0.213885 0.138906 Si\n0.619237 0.477770 0.523945 Si\n0.019854 0.100355 0.556160 Si\n0.347645 0.792802 0.965585 Si\n0.827176 0.352079 0.125276 Si\n",
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{
"id": "mp-1179039",
"created_at": "2022-09-04T14:39:30.123215Z",
"structure_string": "V2 H40 S4 N4 O28\n1.0\n9.171260 0.000000 -2.375303\n0.000000 12.864315 0.000000\n0.159370 0.000000 6.081200\nV H S N O\n2 40 4 4 28\ndirect\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.568761 0.166705 0.182524 H\n0.931239 0.666705 0.817476 H\n0.431239 0.833295 0.817476 H\n0.068761 0.333295 0.182524 H\n0.723769 0.202905 0.374326 H\n0.776231 0.702905 0.625674 H\n0.276231 0.797095 0.625674 H\n0.223769 0.297095 0.374326 H\n0.566646 0.179023 0.454910 H\n0.933354 0.679023 0.545090 H\n0.433354 0.820977 0.545090 H\n0.066646 0.320977 0.454910 H\n0.659596 0.080711 0.369799 H\n0.840404 0.580711 0.630201 H\n0.340404 0.919289 0.630201 H\n0.159596 0.419289 0.369799 H\n0.720266 0.426845 0.329499 H\n0.779734 0.926845 0.670501 H\n0.279734 0.573155 0.670501 H\n0.220266 0.073155 0.329499 H\n0.766866 0.410904 0.082848 H\n0.733134 0.910904 0.917152 H\n0.233134 0.589096 0.917152 H\n0.266866 0.089096 0.082848 H\n0.196277 0.344285 0.869045 H\n0.303723 0.844285 0.130955 H\n0.803723 0.655715 0.130955 H\n0.696277 0.155715 0.869045 H\n0.265337 0.318379 0.936800 H\n0.234663 0.818379 0.063200 H\n0.734663 0.681621 0.063200 H\n0.765337 0.181621 0.936800 H\n0.409729 0.582287 0.330526 H\n0.090271 0.082287 0.669474 H\n0.590271 0.417713 0.669474 H\n0.909729 0.917713 0.330526 H\n0.536026 0.665398 0.297241 H\n0.963974 0.165398 0.702759 H\n0.463974 0.334602 0.702759 H\n0.036026 0.834602 0.297241 H\n0.894134 0.372707 0.726561 S\n0.605866 0.872707 0.273439 S\n0.105866 0.627293 0.273439 S\n0.394134 0.127293 0.726561 S\n0.631155 0.158071 0.344909 N\n0.868845 0.658071 0.655091 N\n0.368845 0.841929 0.655091 N\n0.131155 0.341929 0.344909 N\n0.909356 0.274892 0.595545 O\n0.590644 0.774892 0.404455 O\n0.090644 0.725108 0.404455 O\n0.409356 0.225108 0.595545 O\n0.018641 0.440721 0.731644 O\n0.481359 0.940721 0.268356 O\n0.981359 0.559279 0.268356 O\n0.518641 0.059279 0.731644 O\n0.757052 0.427359 0.602855 O\n0.742948 0.927359 0.397145 O\n0.242948 0.572641 0.397145 O\n0.257052 0.072641 0.602855 O\n0.879517 0.345013 0.957560 O\n0.620483 0.845013 0.042440 O\n0.120483 0.654987 0.042440 O\n0.379517 0.154987 0.957560 O\n0.686717 0.429197 0.159713 O\n0.813283 0.929197 0.840287 O\n0.313283 0.570803 0.840287 O\n0.186717 0.070803 0.159713 O\n0.405334 0.411095 0.128506 O\n0.094666 0.911095 0.871494 O\n0.594666 0.588905 0.871494 O\n0.905334 0.088905 0.128506 O\n0.498610 0.591099 0.268385 O\n0.001390 0.091099 0.731615 O\n0.501390 0.408901 0.731615 O\n0.998610 0.908901 0.268385 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"V",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-S-V",
"density": 1.7803741399508033,
"density_atomic": 0.10798211927429172,
"volume": 722.3418147764596,
"volume_molar": 5.576979596689343,
"formula_full": "V2 H40 S4 N4 O28",
"formula_reduced": "VH20S2(NO7)2",
"formula_anonymous": "AB2C2D14E20",
"energy": -430.51364293,
"energy_per_atom": -5.519405678589743,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.43364293,
"band_gap": 0.2807,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0045544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.945000Z",
"spacegroup": 14
}
]
}