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{
"id": "mp-1097423",
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{
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"structure_string": "Ca22 H51 Rh11\n1.0\n4.411376 0.040479 2.513799\n1.496128 4.215343 2.534792\n-0.424287 -0.017150 56.047287\nCa H Rh\n22 51 11\ndirect\n0.248138 0.247189 0.022905 Ca\n0.249182 0.249434 0.113755 Ca\n0.248957 0.249515 0.204703 Ca\n0.749744 0.748366 0.068227 Ca\n0.749480 0.749114 0.159183 Ca\n0.249048 0.249866 0.295645 Ca\n0.749257 0.748920 0.250140 Ca\n0.254272 0.255028 0.385661 Ca\n0.251759 0.253220 0.476778 Ca\n0.749861 0.750622 0.340871 Ca\n0.251768 0.252957 0.567611 Ca\n0.753098 0.754429 0.431353 Ca\n0.752447 0.751680 0.522202 Ca\n0.252496 0.253651 0.657603 Ca\n0.752515 0.751796 0.612876 Ca\n0.245572 0.247070 0.751620 Ca\n0.753211 0.751388 0.703204 Ca\n0.247687 0.248372 0.841718 Ca\n0.245713 0.247052 0.932483 Ca\n0.746969 0.745920 0.797095 Ca\n0.747975 0.746997 0.887052 Ca\n0.749296 0.744107 0.977576 Ca\n0.242730 0.767184 0.069688 H\n0.775777 0.233192 0.021131 H\n0.763744 0.250495 0.068171 H\n0.764208 0.747482 0.023002 H\n0.243487 0.767029 0.160567 H\n0.776005 0.234698 0.112135 H\n0.763860 0.250531 0.159064 H\n0.763367 0.750661 0.113585 H\n0.776371 0.234490 0.203012 H\n0.243962 0.766554 0.251413 H\n0.764035 0.250941 0.249918 H\n0.763517 0.750920 0.204482 H\n0.242446 0.769138 0.342370 H\n0.777009 0.234066 0.293876 H\n0.765220 0.252477 0.340735 H\n0.763846 0.750534 0.295385 H\n0.238168 0.775460 0.432861 H\n0.776989 0.233882 0.385141 H\n0.242792 0.771348 0.475419 H\n0.770754 0.240631 0.433001 H\n0.762359 0.747721 0.386736 H\n0.239101 0.775211 0.523710 H\n0.772860 0.240283 0.475328 H\n0.243113 0.771412 0.566242 H\n0.773141 0.240071 0.523632 H\n0.745821 0.746044 0.477745 H\n0.238900 0.774811 0.614625 H\n0.773177 0.240641 0.566075 H\n0.234778 0.233458 0.706255 H\n0.242134 0.770472 0.657307 H\n0.772837 0.239803 0.614543 H\n0.745169 0.745864 0.568640 H\n0.772130 0.239572 0.657142 H\n0.235041 0.760921 0.706140 H\n0.241144 0.762805 0.748609 H\n0.758392 0.236305 0.706012 H\n0.744986 0.745738 0.659849 H\n0.764145 0.238553 0.748485 H\n0.243649 0.773484 0.795946 H\n0.242093 0.773829 0.838728 H\n0.771402 0.244527 0.795884 H\n0.766328 0.767477 0.748043 H\n0.775698 0.239522 0.838549 H\n0.242075 0.772424 0.886983 H\n0.241182 0.773555 0.929573 H\n0.771751 0.242934 0.886879 H\n0.749502 0.750067 0.840668 H\n0.775946 0.238303 0.929307 H\n0.244335 0.767421 0.978568 H\n0.767748 0.252369 0.976788 H\n0.749454 0.750455 0.931543 H\n0.986036 0.997858 0.999995 Rh\n0.986636 0.998059 0.091010 Rh\n0.986146 0.999034 0.181937 Rh\n0.985570 0.998512 0.363978 Rh\n0.990769 0.990042 0.455795 Rh\n0.985871 0.999635 0.272864 Rh\n0.989861 0.989897 0.637417 Rh\n0.999753 0.999705 0.727360 Rh\n0.993849 0.994091 0.818269 Rh\n0.990696 0.990265 0.546433 Rh\n0.992690 0.993446 0.909281 Rh\n",
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{
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"structure_string": "Rb1 Cd1 O3\n1.0\n4.465707 0.000000 0.000000\n0.000000 4.465707 0.000000\n0.000000 0.000000 4.465707\nRb Cd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1245774",
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{
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{
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{
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"formula_anonymous": "AB3",
"energy": -32.60919539,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.33519539,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.292000Z",
"spacegroup": 194
},
{
"id": "mp-867814",
"created_at": "2022-09-04T14:41:34.968043Z",
"structure_string": "La1 Tl1 Au2\n1.0\n0.000000 3.668283 3.668283\n3.668283 0.000000 3.668283\n3.668283 3.668283 0.000000\nLa Tl Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Tl\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Tl",
"Au"
],
"chemical_system": "Au-La-Tl",
"density": 12.400204143642696,
"density_atomic": 0.04051739321428735,
"volume": 98.72303429899605,
"volume_molar": 14.863100220071553,
"formula_full": "La1 Tl1 Au2",
"formula_reduced": "LaTlAu2",
"formula_anonymous": "ABC2",
"energy": -16.30463248,
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"formation_energy": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0006188,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.501000Z",
"spacegroup": 225
}
]
}