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{
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{
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{
"id": "mp-756266",
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"structure_string": "Li8 Cr6 Ga2 O16\n1.0\n2.954728 -5.117755 -0.000230\n4.445234 5.978514 4.878733\n-4.442178 0.847349 4.884277\nLi Cr Ga O\n8 6 2 16\ndirect\n0.000001 0.499900 0.500102 Li\n0.000001 0.999901 0.000103 Li\n0.499997 0.500099 0.499899 Li\n0.499995 0.000100 0.999900 Li\n0.249996 0.250000 0.749997 Li\n0.250000 0.750000 0.250000 Li\n0.749995 0.250000 0.749996 Li\n0.749996 0.750000 0.250000 Li\n0.251262 0.999998 0.500006 Cr\n0.000043 0.250773 0.249337 Cr\n0.999913 0.749231 0.750657 Cr\n0.248735 0.500005 0.999999 Cr\n0.500080 0.750759 0.749346 Cr\n0.499964 0.249237 0.250652 Cr\n0.749291 0.499993 0.999990 Ga\n0.750707 0.000007 0.500006 Ga\n0.636819 0.258812 0.015310 O\n0.637257 0.758799 0.515319 O\n0.862748 0.741190 0.984695 O\n0.863186 0.241199 0.484678 O\n0.137878 0.258026 0.015905 O\n0.136012 0.758013 0.515931 O\n0.363989 0.741977 0.984083 O\n0.362121 0.241978 0.484087 O\n0.387746 0.508878 0.767097 O\n0.388526 0.007272 0.266219 O\n0.111478 0.492739 0.233775 O\n0.112249 0.991111 0.732908 O\n0.611772 0.491116 0.232907 O\n0.615035 0.992721 0.733784 O\n0.884963 0.507270 0.766217 O\n0.888242 0.008899 0.267095 O\n",
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{
"id": "mp-13831",
"created_at": "2022-09-04T14:45:58.328706Z",
"structure_string": "Ba8 Cd8 Ge8 S32\n1.0\n0.000000 10.820119 11.121099\n6.474414 0.000000 11.121099\n6.474414 10.820119 0.000000\nBa Cd Ge S\n8 8 8 32\ndirect\n0.248623 0.748325 0.243426 Ba\n0.759627 0.243426 0.748325 Ba\n0.006574 0.490373 0.001377 Ba\n0.501675 0.001377 0.490373 Ba\n0.259417 0.740583 0.740583 Ba\n0.509417 0.990583 0.990583 Ba\n0.748599 0.251401 0.251401 Ba\n0.998599 0.501401 0.501401 Ba\n0.487459 0.264570 0.734299 Cd\n0.513672 0.734299 0.264570 Cd\n0.515701 0.736328 0.762541 Cd\n0.985430 0.762541 0.736328 Cd\n0.920269 0.828942 0.230647 Cd\n0.020143 0.230647 0.828942 Cd\n0.019353 0.229857 0.329731 Cd\n0.421058 0.329731 0.229857 Cd\n0.349501 0.400443 0.515011 Ge\n0.735045 0.515011 0.400443 Ge\n0.734989 0.514955 0.900499 Ge\n0.849557 0.900499 0.514955 Ge\n0.237348 0.013228 0.983080 Ge\n0.766344 0.983080 0.013228 Ge\n0.266920 0.483656 0.012652 Ge\n0.236772 0.012652 0.483656 Ge\n0.942867 0.967159 0.320404 S\n0.769569 0.320404 0.967159 S\n0.929596 0.480431 0.307133 S\n0.282841 0.307133 0.480431 S\n0.427724 0.983652 0.802417 S\n0.786207 0.802417 0.983652 S\n0.447583 0.463793 0.822276 S\n0.266348 0.822276 0.463793 S\n0.085429 0.665062 0.017063 S\n0.232445 0.017063 0.665062 S\n0.232937 0.017555 0.164571 S\n0.584938 0.164571 0.017555 S\n0.025233 0.724937 0.521920 S\n0.727910 0.521920 0.724937 S\n0.728080 0.522090 0.224767 S\n0.525063 0.224767 0.522090 S\n0.205025 0.542318 0.707730 S\n0.544927 0.707730 0.542318 S\n0.542270 0.705073 0.044975 S\n0.707682 0.044975 0.705073 S\n0.225257 0.522917 0.205842 S\n0.045984 0.205842 0.522917 S\n0.044158 0.204016 0.024743 S\n0.727083 0.024743 0.204016 S\n0.947733 0.961010 0.821845 S\n0.269412 0.821845 0.961010 S\n0.428155 0.980588 0.302267 S\n0.288990 0.302267 0.980588 S\n0.780970 0.807869 0.482900 S\n0.928261 0.482900 0.807869 S\n0.767100 0.321739 0.469030 S\n0.442131 0.469030 0.321739 S\n",
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"formula_full": "Ba8 Cd8 Ge8 S32",
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{
"id": "mp-1578402",
"created_at": "2022-09-04T14:46:25.404064Z",
"structure_string": "Mn2 Al2 W4 O16\n1.0\n5.118928 0.000036 -0.174934\n0.000041 5.672138 0.000021\n0.078705 0.000034 9.275721\nMn Al W O\n2 2 4 16\ndirect\n0.251330 0.651065 0.747618 Mn\n0.751364 0.348936 0.247627 Mn\n0.247817 0.657239 0.245078 Al\n0.747777 0.342760 0.745081 Al\n0.241692 0.161996 0.996014 W\n0.741696 0.837997 0.496026 W\n0.746144 0.829251 0.001108 W\n0.246145 0.170742 0.501119 W\n0.378057 0.391745 0.124199 O\n0.127480 0.396395 0.368410 O\n0.627425 0.603654 0.868411 O\n0.878033 0.608228 0.624202 O\n0.433204 0.889976 0.608294 O\n0.086640 0.883468 0.893181 O\n0.586622 0.116516 0.393167 O\n0.933210 0.110031 0.108297 O\n0.933588 0.639052 0.145021 O\n0.565583 0.644126 0.362107 O\n0.065544 0.355861 0.862111 O\n0.433562 0.360974 0.645009 O\n0.418077 0.883618 0.119240 O\n0.570463 0.119875 0.889716 O\n0.070464 0.880137 0.389721 O\n0.918078 0.116358 0.619243 O\n",
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{
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"structure_string": "Na4 Sn2 O6\n1.0\n4.859976 2.812457 0.000000\n-4.859976 2.812457 0.000000\n0.000000 1.903516 5.532407\nNa Sn O\n4 2 6\ndirect\n0.500000 0.500000 0.000000 Na\n0.844275 0.155725 0.000000 Na\n0.155725 0.844275 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.668495 0.331505 0.500000 Sn\n0.331505 0.668495 0.500000 Sn\n0.560068 0.925051 0.713370 O\n0.439932 0.074949 0.286630 O\n0.703128 0.703128 0.287132 O\n0.925051 0.560068 0.713370 O\n0.074949 0.439932 0.286630 O\n0.296872 0.296872 0.712868 O\n",
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{
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{
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{
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{
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"energy_uncorrected": -29.761589730000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.695000Z",
"spacegroup": 129
},
{
"id": "mp-756333",
"created_at": "2022-09-04T14:47:06.732508Z",
"structure_string": "Li2 Fe4 P4 H2 O16\n1.0\n5.026686 -0.000054 -0.036150\n-0.000088 8.635243 0.001041\n-1.930060 0.000734 7.538815\nLi Fe P H O\n2 4 4 2 16\ndirect\n0.008443 0.996041 0.497078 Li\n0.491562 0.496025 0.002903 Li\n0.379461 0.842596 0.836029 Fe\n0.893457 0.653988 0.320512 Fe\n0.120707 0.342516 0.664135 Fe\n0.606374 0.153972 0.179393 Fe\n0.125307 0.356052 0.279264 P\n0.374742 0.856103 0.220725 P\n0.636814 0.145708 0.777648 P\n0.863134 0.645668 0.722383 P\n0.523529 0.519118 0.503333 H\n0.976564 0.019107 0.996672 H\n0.084946 0.531580 0.819393 O\n0.414701 0.031748 0.680611 O\n0.007459 0.203455 0.333831 O\n0.492446 0.703617 0.165918 O\n0.148693 0.829192 0.319198 O\n0.351353 0.329271 0.180760 O\n0.249148 0.449479 0.459045 O\n0.251002 0.949741 0.041026 O\n0.508584 0.295361 0.827886 O\n0.991688 0.795334 0.672312 O\n0.636651 0.671245 0.818671 O\n0.863173 0.171286 0.681264 O\n0.776096 0.065461 0.969824 O\n0.723821 0.565678 0.530103 O\n0.608462 0.959304 0.330082 O\n0.891681 0.459363 0.170001 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P",
"density": 3.147714028181845,
"density_atomic": 0.08572331899825902,
"volume": 326.63224344555135,
"volume_molar": 7.025090524227491,
"formula_full": "Li2 Fe4 P4 H2 O16",
"formula_reduced": "LiFe2P2HO8",
"formula_anonymous": "ABC2D2E8",
"energy": -209.09104969,
"energy_per_atom": -7.4675374889285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.07504969,
"band_gap": 3.5894000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.388000Z",
"spacegroup": 4
}
]
}