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{
"id": "mp-704535",
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"structure_string": "Tl4 Mo14 O44\n1.0\n2.826993 10.502941 0.000000\n-2.826993 10.502941 0.000000\n0.000000 9.730957 16.342757\nTl Mo O\n4 14 44\ndirect\n0.563491 0.147485 0.667190 Tl\n0.436509 0.852515 0.332810 Tl\n0.852515 0.436509 0.832810 Tl\n0.147485 0.563491 0.167190 Tl\n0.783005 0.280412 0.092715 Mo\n0.692801 0.974814 0.362379 Mo\n0.610684 0.389316 0.750000 Mo\n0.389316 0.610684 0.250000 Mo\n0.377395 0.989974 0.974375 Mo\n0.719588 0.216995 0.407285 Mo\n0.622605 0.010026 0.025625 Mo\n0.989974 0.377394 0.474375 Mo\n0.010026 0.622605 0.525625 Mo\n0.974814 0.692801 0.862379 Mo\n0.307199 0.025186 0.637621 Mo\n0.216995 0.719588 0.907285 Mo\n0.025186 0.307199 0.137621 Mo\n0.280412 0.783005 0.592715 Mo\n0.197627 0.057488 0.545420 O\n0.802373 0.942512 0.454580 O\n0.913114 0.727647 0.780905 O\n0.992572 0.944970 0.640884 O\n0.086886 0.272353 0.219095 O\n0.627616 0.221348 0.321025 O\n0.336753 0.014996 0.888625 O\n0.725763 0.122468 0.802373 O\n0.599749 0.859541 0.584201 O\n0.274237 0.877532 0.197627 O\n0.744281 0.314084 0.003737 O\n0.314084 0.744281 0.503737 O\n0.944970 0.992572 0.140884 O\n0.372384 0.778652 0.678975 O\n0.697325 0.549149 0.526549 O\n0.057488 0.197627 0.045420 O\n0.122468 0.725763 0.302373 O\n0.859541 0.599749 0.084201 O\n0.358741 0.086676 0.066777 O\n0.663247 0.985004 0.111375 O\n0.913324 0.641259 0.433223 O\n0.489994 0.466464 0.665426 O\n0.450851 0.302675 0.973451 O\n0.533536 0.510006 0.834574 O\n0.221348 0.627616 0.821025 O\n0.877532 0.274237 0.697627 O\n0.302675 0.450851 0.473451 O\n0.466464 0.489994 0.165426 O\n0.086676 0.358741 0.566777 O\n0.727647 0.913114 0.280905 O\n0.510006 0.533536 0.334574 O\n0.055030 0.007428 0.859116 O\n0.685916 0.255719 0.496263 O\n0.942512 0.802373 0.954580 O\n0.400251 0.140459 0.415799 O\n0.272353 0.086886 0.719095 O\n0.985004 0.663247 0.611375 O\n0.255719 0.685916 0.996263 O\n0.007428 0.055030 0.359116 O\n0.549149 0.697325 0.026549 O\n0.014996 0.336753 0.388625 O\n0.778652 0.372384 0.178975 O\n0.641259 0.913324 0.933223 O\n0.140459 0.400251 0.915799 O\n",
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"formula_full": "Tl4 Mo14 O44",
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"spacegroup": 15
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{
"id": "mp-1247604",
"created_at": "2022-09-04T14:47:01.143891Z",
"structure_string": "Sr1 Ca7 Mn6 Cr2 O20\n1.0\n7.866110 -0.047582 0.097567\n-0.047666 7.858355 0.103647\n0.098909 0.104243 7.648177\nSr Ca Mn Cr O\n1 7 6 2 20\ndirect\n0.247027 0.257239 0.257015 Sr\n0.271659 0.281026 0.700386 Ca\n0.251764 0.731951 0.268607 Ca\n0.257105 0.719702 0.709953 Ca\n0.734233 0.254744 0.262308 Ca\n0.720168 0.262054 0.714727 Ca\n0.741157 0.745675 0.270295 Ca\n0.727862 0.733920 0.724636 Ca\n0.001068 0.000858 0.522150 Mn\n0.996734 0.489201 0.001141 Mn\n0.997586 0.507327 0.492923 Mn\n0.507510 0.000399 0.492707 Mn\n0.502886 0.505686 0.996778 Mn\n0.504727 0.504568 0.488790 Mn\n0.028329 0.018035 0.980362 Cr\n0.473995 0.996215 0.004385 Cr\n0.939637 0.927398 0.792554 O\n0.013410 0.532156 0.242660 O\n0.004613 0.521222 0.748648 O\n0.544806 0.013169 0.241588 O\n0.525469 0.999855 0.751787 O\n0.503295 0.507781 0.742679 O\n0.233319 0.956266 0.061624 O\n0.250440 0.003096 0.514777 O\n0.253619 0.510698 0.006986 O\n0.261545 0.502948 0.483855 O\n0.762819 0.006952 0.477151 O\n0.748409 0.515240 0.028740 O\n0.743643 0.501952 0.475341 O\n0.958571 0.217606 0.057810 O\n0.005538 0.249442 0.518785 O\n0.006913 0.763682 0.468702 O\n0.504823 0.255079 0.009063 O\n0.500915 0.262521 0.485348 O\n0.523714 0.750191 0.032559 O\n0.500691 0.744148 0.472181 O\n",
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"formula_full": "Sr1 Ca7 Mn6 Cr2 O20",
"formula_reduced": "SrCa7Mn6Cr2O20",
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"spacegroup": 1
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{
"id": "mp-1210785",
"created_at": "2022-09-04T14:47:01.146714Z",
"structure_string": "Na6 Te2 As4 O28\n1.0\n-4.012236 -6.891274 0.013879\n-4.020312 6.895920 0.018637\n0.045940 -0.004021 -11.709317\nNa Te As O\n6 2 4 28\ndirect\n0.474847 0.524946 0.749721 Na\n0.049064 0.524455 0.749669 Na\n0.525171 0.475096 0.249882 Na\n0.951004 0.475338 0.250312 Na\n0.476035 0.951297 0.749849 Na\n0.524352 0.048851 0.249488 Na\n0.997411 0.004171 0.750127 Te\n0.001452 0.997803 0.249860 Te\n0.670567 0.334989 0.990835 As\n0.334263 0.665989 0.490409 As\n0.334614 0.665241 0.009467 As\n0.665823 0.330702 0.509652 As\n0.667403 0.332355 0.366440 O\n0.333001 0.667196 0.866451 O\n0.333794 0.667541 0.633613 O\n0.667630 0.332286 0.133763 O\n0.776769 0.983215 0.828765 O\n0.211244 0.221658 0.825413 O\n0.223188 0.014709 0.327293 O\n0.790875 0.009748 0.174541 O\n0.006058 0.790428 0.823507 O\n0.790945 0.780519 0.324728 O\n0.984811 0.776252 0.172380 O\n0.208849 0.992245 0.675984 O\n0.990996 0.209578 0.324850 O\n0.017075 0.223703 0.671438 O\n0.219041 0.209525 0.175474 O\n0.779995 0.788317 0.675642 O\n0.886503 0.375839 0.928614 O\n0.495636 0.127561 0.922159 O\n0.124628 0.631046 0.423630 O\n0.512033 0.625073 0.071115 O\n0.619216 0.504989 0.928725 O\n0.504896 0.883761 0.428661 O\n0.363380 0.871957 0.077858 O\n0.492673 0.376306 0.572134 O\n0.376417 0.490502 0.428266 O\n0.626619 0.114783 0.571160 O\n0.117586 0.493196 0.071884 O\n0.874137 0.506735 0.576242 O\n",
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"formula_full": "Na6 Te2 As4 O28",
"formula_reduced": "Na3Te(AsO7)2",
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{
"id": "mp-16996",
"created_at": "2022-09-04T14:47:01.148482Z",
"structure_string": "Li12 Ga4 Si4 O20\n1.0\n4.905516 0.000000 0.000000\n0.000000 5.433221 0.000000\n0.000000 0.000000 15.742390\nLi Ga Si O\n12 4 4 20\ndirect\n0.499874 0.333204 0.407357 Li\n0.999874 0.666796 0.592643 Li\n0.999874 0.166796 0.907357 Li\n0.499874 0.833204 0.092643 Li\n0.503127 0.834843 0.504958 Li\n0.003127 0.165157 0.495042 Li\n0.003127 0.665157 0.004958 Li\n0.503127 0.334843 0.995042 Li\n0.500412 0.823720 0.695119 Li\n0.000412 0.176280 0.304881 Li\n0.000412 0.676280 0.195119 Li\n0.500412 0.323720 0.804881 Li\n0.499221 0.829202 0.300651 Ga\n0.999221 0.170798 0.699349 Ga\n0.999221 0.670798 0.800651 Ga\n0.499221 0.329202 0.199349 Ga\n0.004919 0.666002 0.402170 Si\n0.504919 0.333998 0.597830 Si\n0.504919 0.833998 0.902170 Si\n0.004919 0.166002 0.097830 Si\n0.596009 0.157554 0.296715 O\n0.162163 0.818083 0.894699 O\n0.162163 0.318083 0.605301 O\n0.662163 0.181917 0.105301 O\n0.103359 0.316207 0.014392 O\n0.603359 0.683793 0.985608 O\n0.603359 0.183793 0.514392 O\n0.103359 0.816207 0.485608 O\n0.101038 0.880234 0.101538 O\n0.601038 0.119766 0.898462 O\n0.601038 0.619766 0.601538 O\n0.101038 0.380234 0.398462 O\n0.116880 0.312245 0.186993 O\n0.616880 0.687755 0.813007 O\n0.616880 0.187755 0.686993 O\n0.116880 0.812245 0.313007 O\n0.096009 0.342446 0.796715 O\n0.596009 0.657554 0.203285 O\n0.662163 0.681917 0.394699 O\n0.096009 0.842446 0.703285 O\n",
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"formula_full": "Li12 Ga4 Si4 O20",
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"spacegroup": 33
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{
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"structure_string": "Fe6 O8\n1.0\n1.730520 4.926710 2.997350\n-0.015112 -0.010686 6.020874\n5.236899 0.000000 -3.023525\nFe O\n6 8\ndirect\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.126082 0.252165 0.126082 Fe\n0.873918 0.747835 0.873918 Fe\n0.741534 0.004581 0.263048 O\n0.736952 0.516933 0.258466 O\n0.256766 0.513532 0.256766 O\n0.263048 0.483067 0.741534 O\n0.258466 0.995419 0.258466 O\n0.743234 0.486468 0.743234 O\n0.258466 0.995419 0.736952 O\n0.741534 0.004581 0.741534 O\n",
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{
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{
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{
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{
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{
"id": "mp-9816",
"created_at": "2022-09-04T14:47:01.197031Z",
"structure_string": "Ge1 F4\n1.0\n-2.829443 2.829443 2.829443\n2.829443 -2.829443 2.829443\n2.829443 2.829443 -2.829443\nGe F\n1 4\ndirect\n0.000000 0.000000 0.000000 Ge\n0.000000 0.650371 0.000000 F\n0.349629 0.349629 0.349629 F\n0.000000 0.000000 0.650371 F\n0.650371 0.000000 0.000000 F\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Ge",
"F"
],
"chemical_system": "F-Ge",
"density": 2.7239760966770077,
"density_atomic": 0.05518323607193258,
"volume": 90.6072270477648,
"volume_molar": 10.912989503098377,
"formula_full": "Ge1 F4",
"formula_reduced": "GeF4",
"formula_anonymous": "AB4",
"energy": -25.71868341,
"energy_per_atom": -5.143736682,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.87068341,
"band_gap": 5.500500000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006775,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.887000Z",
"spacegroup": 217
}
]
}