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{
"id": "mp-1197550",
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"structure_string": "Mg8 S8 O52\n1.0\n5.599603 9.326517 0.000000\n-5.599603 9.326517 0.000000\n0.000000 0.689244 10.574220\nMg S O\n8 8 52\ndirect\n0.269445 0.029483 0.049679 Mg\n0.970517 0.730555 0.450321 Mg\n0.730555 0.970517 0.950321 Mg\n0.029483 0.269445 0.549679 Mg\n0.719272 0.454621 0.888075 Mg\n0.545379 0.280728 0.611925 Mg\n0.280728 0.545379 0.111925 Mg\n0.454621 0.719272 0.388075 Mg\n0.065440 0.285210 0.856604 S\n0.714790 0.934560 0.643396 S\n0.934560 0.714790 0.143396 S\n0.285210 0.065440 0.356604 S\n0.528301 0.298730 0.929435 S\n0.701270 0.471699 0.570565 S\n0.471699 0.701270 0.070565 S\n0.298730 0.528301 0.429435 S\n0.155810 0.147536 0.921766 O\n0.852464 0.844190 0.578234 O\n0.844190 0.852464 0.078234 O\n0.147536 0.155810 0.421766 O\n0.066887 0.250698 0.721576 O\n0.749302 0.933113 0.778424 O\n0.933113 0.749302 0.278424 O\n0.250698 0.066887 0.221576 O\n0.117674 0.383483 0.869031 O\n0.616517 0.882326 0.630969 O\n0.882326 0.616517 0.130969 O\n0.383483 0.117674 0.369031 O\n0.920217 0.333171 0.909202 O\n0.666829 0.079783 0.590798 O\n0.079783 0.666829 0.090798 O\n0.333171 0.920217 0.409202 O\n0.568584 0.149456 0.962508 O\n0.850544 0.431416 0.537492 O\n0.431416 0.850544 0.037492 O\n0.149456 0.568584 0.462508 O\n0.646824 0.324410 0.956672 O\n0.675590 0.353175 0.543328 O\n0.353175 0.675590 0.043328 O\n0.324410 0.646824 0.456672 O\n0.403158 0.383417 0.007843 O\n0.616583 0.596842 0.492157 O\n0.596842 0.616583 0.992157 O\n0.383417 0.403158 0.507843 O\n0.498318 0.328975 0.793184 O\n0.671025 0.501682 0.706816 O\n0.501682 0.671025 0.206816 O\n0.328975 0.498318 0.293184 O\n0.960285 0.013218 0.956384 O\n0.986782 0.039715 0.543616 O\n0.039715 0.986782 0.043616 O\n0.013218 0.960285 0.456384 O\n0.350017 0.872399 0.776221 O\n0.127601 0.649983 0.723779 O\n0.649983 0.127601 0.223779 O\n0.872399 0.350017 0.276221 O\n0.337277 0.110646 0.638584 O\n0.889354 0.662723 0.861416 O\n0.662723 0.889354 0.361416 O\n0.110646 0.337277 0.138584 O\n0.840380 0.612792 0.790077 O\n0.387208 0.159620 0.709923 O\n0.159620 0.387208 0.209923 O\n0.612792 0.840380 0.290077 O\n0.810014 0.346788 0.184325 O\n0.653212 0.189986 0.315675 O\n0.189986 0.653212 0.815675 O\n0.346788 0.810014 0.684325 O\n",
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"formula_full": "Mg8 S8 O52",
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"energy": -397.89868133,
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"updated_at": "2021-11-28T01:37:42.215000Z",
"spacegroup": 15
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{
"id": "mp-31163",
"created_at": "2022-09-04T14:46:35.470270Z",
"structure_string": "Ce4 Si6 Rh2\n1.0\n4.099628 -7.100764 0.000000\n4.099628 7.100764 0.000000\n0.000000 0.000000 4.105502\nCe Si Rh\n4 6 2\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.500000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.330804 0.165402 0.000000 Si\n0.834598 0.165402 0.000000 Si\n0.834598 0.669196 0.000000 Si\n0.165402 0.330804 0.000000 Si\n0.165402 0.834598 0.000000 Si\n0.669196 0.834598 0.000000 Si\n0.666667 0.333333 0.000000 Rh\n0.333333 0.666667 0.000000 Rh\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ce-Rh-Si",
"density": 6.494062036455718,
"density_atomic": 0.0502036684697153,
"volume": 239.0263573515318,
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"formula_full": "Ce4 Si6 Rh2",
"formula_reduced": "Ce2Si3Rh",
"formula_anonymous": "AB2C3",
"energy": -81.29554186,
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{
"id": "mp-1044380",
"created_at": "2022-09-04T14:46:35.479318Z",
"structure_string": "Mg4 Fe4 Bi4 O20\n1.0\n10.465189 0.000000 0.000000\n0.000000 5.389917 0.000000\n0.000000 2.964407 7.942093\nMg Fe Bi O\n4 4 4 20\ndirect\n0.089543 0.537379 0.832268 Mg\n0.910457 0.462621 0.167732 Mg\n0.589543 0.462621 0.667732 Mg\n0.410457 0.537379 0.332268 Mg\n0.385489 0.138915 0.053551 Fe\n0.614511 0.861085 0.946449 Fe\n0.885489 0.861085 0.446449 Fe\n0.114511 0.138915 0.553551 Fe\n0.896788 0.033463 0.843313 Bi\n0.103212 0.966537 0.156687 Bi\n0.603212 0.033463 0.343313 Bi\n0.396788 0.966537 0.656687 Bi\n0.956304 0.850784 0.662230 O\n0.028901 0.318153 0.685436 O\n0.789585 0.182883 0.306346 O\n0.457066 0.755906 0.491441 O\n0.717108 0.710299 0.503904 O\n0.782892 0.710299 0.003904 O\n0.471099 0.318153 0.185436 O\n0.528901 0.681847 0.814564 O\n0.542934 0.244094 0.508559 O\n0.456304 0.149216 0.837770 O\n0.282892 0.289701 0.496096 O\n0.043696 0.149216 0.337770 O\n0.543696 0.850784 0.162230 O\n0.217108 0.289701 0.996096 O\n0.957066 0.244094 0.008559 O\n0.042934 0.755906 0.991441 O\n0.210415 0.817117 0.693654 O\n0.971099 0.681847 0.314564 O\n0.289585 0.817117 0.193654 O\n0.710415 0.182883 0.806346 O\n",
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"elements": [
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"Fe",
"Bi",
"O"
],
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"volume": 447.9856695932531,
"volume_molar": 8.430727377354444,
"formula_full": "Mg4 Fe4 Bi4 O20",
"formula_reduced": "MgFeBiO5",
"formula_anonymous": "ABCD5",
"energy": -213.09213855,
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"updated_at": "2021-11-28T01:37:34.093000Z",
"spacegroup": 14
},
{
"id": "mp-1185880",
"created_at": "2022-09-04T14:46:35.487050Z",
"structure_string": "Mg1 Hg3\n1.0\n4.599486 0.000000 0.000000\n0.000000 4.599486 0.000000\n0.000000 0.000000 4.599486\nMg Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n",
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{
"id": "mp-6057",
"created_at": "2022-09-04T14:46:35.594154Z",
"structure_string": "Tl4 Sn4 P4 S16\n1.0\n6.798439 0.000000 0.000000\n0.000000 8.958344 0.000000\n0.000000 0.000000 12.228107\nTl Sn P S\n4 4 4 16\ndirect\n0.997620 0.632124 0.109855 Tl\n0.497620 0.367876 0.890145 Tl\n0.997620 0.867876 0.609855 Tl\n0.497620 0.132124 0.390145 Tl\n0.047148 0.114586 0.129361 Sn\n0.547148 0.885414 0.870639 Sn\n0.047148 0.385414 0.629361 Sn\n0.547148 0.614586 0.370639 Sn\n0.976500 0.131244 0.845149 P\n0.476500 0.868756 0.154851 P\n0.976500 0.368756 0.345149 P\n0.476500 0.631244 0.654851 P\n0.993309 0.196688 0.457329 S\n0.493309 0.803312 0.542671 S\n0.993309 0.303312 0.957329 S\n0.493309 0.696688 0.042671 S\n0.724177 0.866585 0.251422 S\n0.224177 0.133415 0.748578 S\n0.724177 0.633415 0.751422 S\n0.224177 0.366585 0.248578 S\n0.951316 0.931427 0.929671 S\n0.451316 0.068573 0.070329 S\n0.951316 0.568573 0.429671 S\n0.451316 0.431427 0.570329 S\n0.241331 0.843843 0.256290 S\n0.741331 0.156157 0.743710 S\n0.241331 0.656157 0.756290 S\n0.741331 0.343843 0.243710 S\n",
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"volume": 744.7254074863047,
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"updated_at": "2021-11-28T01:37:43.238000Z",
"spacegroup": 33
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{
"id": "mp-1229274",
"created_at": "2022-09-04T14:46:35.612156Z",
"structure_string": "Ce16 Ag12 Ge16 O2\n1.0\n0.000000 4.399356 0.000000\n0.000000 0.000000 11.090723\n20.697681 0.000000 0.000000\nCe Ag Ge O\n16 12 16 2\ndirect\n0.250000 0.706422 0.349261 Ce\n0.250000 0.793578 0.849261 Ce\n0.750000 0.289142 0.650584 Ce\n0.750000 0.210858 0.150584 Ce\n0.250000 0.132431 0.895102 Ce\n0.250000 0.367569 0.395102 Ce\n0.750000 0.866856 0.104490 Ce\n0.750000 0.633144 0.604490 Ce\n0.250000 0.130758 0.534760 Ce\n0.250000 0.369242 0.034760 Ce\n0.750000 0.870864 0.468500 Ce\n0.750000 0.629136 0.968500 Ce\n0.250000 0.046624 0.712587 Ce\n0.250000 0.453376 0.212587 Ce\n0.750000 0.958017 0.283868 Ce\n0.750000 0.541983 0.783868 Ce\n0.250000 0.654051 0.094986 Ag\n0.250000 0.845949 0.594986 Ag\n0.750000 0.347734 0.905074 Ag\n0.750000 0.152266 0.405074 Ag\n0.250000 0.333074 0.781679 Ag\n0.250000 0.166926 0.281679 Ag\n0.750000 0.670275 0.221483 Ag\n0.750000 0.829725 0.721483 Ag\n0.250000 0.056231 0.045438 Ag\n0.250000 0.443769 0.545438 Ag\n0.750000 0.938910 0.952781 Ag\n0.750000 0.561090 0.452781 Ag\n0.250000 0.014907 0.176881 Ge\n0.250000 0.485093 0.676881 Ge\n0.750000 0.979148 0.824041 Ge\n0.750000 0.520852 0.324041 Ge\n0.250000 0.494792 0.891466 Ge\n0.250000 0.005208 0.391466 Ge\n0.750000 0.520545 0.107325 Ge\n0.750000 0.979455 0.607325 Ge\n0.250000 0.798410 0.211348 Ge\n0.250000 0.701590 0.711348 Ge\n0.750000 0.201118 0.789330 Ge\n0.750000 0.298882 0.289330 Ge\n0.250000 0.817990 0.996826 Ge\n0.250000 0.682010 0.496826 Ge\n0.750000 0.180256 0.002473 Ge\n0.750000 0.319744 0.502473 Ge\n0.250000 0.199063 0.638718 O\n0.250000 0.300937 0.138718 O\n",
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"formula_full": "Ce16 Ag12 Ge16 O2",
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{
"id": "mp-1036994",
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"structure_string": "Mg30 Fe1 Ni1 O32\n1.0\n8.522213 0.000000 0.000000\n0.000000 8.522213 0.000000\n0.000000 0.000000 8.506182\nMg Fe Ni O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250504 0.000000 0.250320 Mg\n0.250504 0.000000 0.749680 Mg\n0.749496 0.000000 0.250320 Mg\n0.749496 0.000000 0.749680 Mg\n0.249912 0.500000 0.249916 Mg\n0.249912 0.500000 0.750084 Mg\n0.750088 0.500000 0.249916 Mg\n0.750088 0.500000 0.750084 Mg\n0.000000 0.250504 0.250320 Mg\n0.000000 0.250504 0.749680 Mg\n0.500000 0.249912 0.249916 Mg\n0.500000 0.249912 0.750084 Mg\n0.000000 0.749496 0.250320 Mg\n0.000000 0.749496 0.749680 Mg\n0.500000 0.750088 0.249916 Mg\n0.500000 0.750088 0.750084 Mg\n0.249634 0.249634 0.000000 Mg\n0.249461 0.249461 0.500000 Mg\n0.750366 0.249634 0.000000 Mg\n0.750539 0.249461 0.500000 Mg\n0.249634 0.750366 0.000000 Mg\n0.249461 0.750539 0.500000 Mg\n0.750366 0.750366 0.000000 Mg\n0.750539 0.750539 0.500000 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Ni\n0.000000 0.256270 0.000000 O\n0.000000 0.250102 0.500000 O\n0.500000 0.250642 0.000000 O\n0.500000 0.249767 0.500000 O\n0.000000 0.743730 0.000000 O\n0.000000 0.749898 0.500000 O\n0.500000 0.749358 0.000000 O\n0.500000 0.750233 0.500000 O\n0.249434 0.249434 0.250308 O\n0.249434 0.249434 0.749692 O\n0.750566 0.249434 0.250308 O\n0.750566 0.249434 0.749692 O\n0.249434 0.750566 0.250308 O\n0.249434 0.750566 0.749692 O\n0.750566 0.750566 0.250308 O\n0.750566 0.750566 0.749692 O\n0.000000 0.000000 0.249083 O\n0.000000 0.000000 0.750917 O\n0.500000 0.000000 0.251211 O\n0.500000 0.000000 0.748789 O\n0.000000 0.500000 0.251211 O\n0.000000 0.500000 0.748789 O\n0.500000 0.500000 0.250437 O\n0.500000 0.500000 0.749563 O\n0.256270 0.000000 0.000000 O\n0.250102 0.000000 0.500000 O\n0.743730 0.000000 0.000000 O\n0.749898 0.000000 0.500000 O\n0.250642 0.500000 0.000000 O\n0.249767 0.500000 0.500000 O\n0.749358 0.500000 0.000000 O\n0.750233 0.500000 0.500000 O\n",
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],
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"formula_full": "Mg30 Fe1 Ni1 O32",
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"spacegroup": 123
},
{
"id": "mp-770961",
"created_at": "2022-09-04T14:46:35.463217Z",
"structure_string": "Li4 Ti2 Mn4 O10\n1.0\n7.602807 2.654821 0.000000\n-7.602807 2.654821 0.000000\n0.000000 1.859215 4.995321\nLi Ti Mn O\n4 2 4 10\ndirect\n0.099060 0.900940 0.000000 Li\n0.503425 0.496575 0.000000 Li\n0.601439 0.398561 0.500000 Li\n0.793256 0.206744 0.500000 Li\n0.687195 0.312805 0.000000 Ti\n0.996539 0.003461 0.500000 Ti\n0.902364 0.097636 0.000000 Mn\n0.298571 0.701429 0.000000 Mn\n0.197059 0.802941 0.500000 Mn\n0.402477 0.597523 0.500000 Mn\n0.841494 0.639669 0.758227 O\n0.670141 0.847502 0.737028 O\n0.476186 0.076345 0.776555 O\n0.923655 0.523814 0.223445 O\n0.034855 0.447090 0.760541 O\n0.223670 0.217098 0.721572 O\n0.360331 0.158506 0.241773 O\n0.782902 0.776330 0.278428 O\n0.552910 0.965145 0.239459 O\n0.152498 0.329859 0.262972 O\n",
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