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{
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"results": [
{
"id": "mp-1215127",
"created_at": "2022-09-04T14:46:28.880611Z",
"structure_string": "Ba4 Mg5 Sn7\n1.0\n3.545646 0.000000 0.000000\n0.000000 3.545646 0.000000\n0.000000 0.000000 49.429754\nBa Mg Sn\n4 5 7\ndirect\n0.500000 0.500000 0.372819 Ba\n0.500000 0.500000 0.627181 Ba\n0.500000 0.500000 0.873608 Ba\n0.500000 0.500000 0.126392 Ba\n0.500000 0.500000 0.250881 Mg\n0.500000 0.500000 0.749119 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.556622 Mg\n0.500000 0.500000 0.443378 Mg\n0.500000 0.500000 0.058587 Sn\n0.500000 0.500000 0.941413 Sn\n0.500000 0.500000 0.692771 Sn\n0.500000 0.500000 0.307229 Sn\n0.500000 0.500000 0.193860 Sn\n0.500000 0.500000 0.806140 Sn\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 16,
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"elements": [
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"Sn"
],
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"density": 4.013126685312076,
"density_atomic": 0.025747839145361526,
"volume": 621.4113700831629,
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"formula_full": "Ba4 Mg5 Sn7",
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"formula_anonymous": "A4B5C7",
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"updated_at": "2021-11-28T01:37:36.888000Z",
"spacegroup": 123
},
{
"id": "mp-1211108",
"created_at": "2022-09-04T14:46:28.880569Z",
"structure_string": "Li2 Gd2 S4 O16\n1.0\n7.650552 0.000000 0.000000\n0.000000 7.650552 0.000000\n0.000000 0.000000 5.971118\nLi Gd S O\n2 2 4 16\ndirect\n0.000000 0.500000 0.750000 Li\n0.500000 0.000000 0.250000 Li\n0.000000 0.500000 0.250000 Gd\n0.500000 0.000000 0.750000 Gd\n0.221482 0.278518 0.750000 S\n0.778518 0.721482 0.750000 S\n0.721482 0.221482 0.250000 S\n0.278518 0.778518 0.250000 S\n0.182818 0.412469 0.930409 O\n0.817182 0.587531 0.930409 O\n0.682818 0.087531 0.430409 O\n0.317182 0.912469 0.430409 O\n0.587531 0.182818 0.069591 O\n0.412469 0.817182 0.069591 O\n0.087531 0.317182 0.569591 O\n0.912469 0.682818 0.569591 O\n0.206143 0.100115 0.843802 O\n0.793857 0.899885 0.843802 O\n0.706143 0.399885 0.343802 O\n0.293857 0.600115 0.343802 O\n0.100115 0.793857 0.156198 O\n0.899885 0.206143 0.156198 O\n0.600115 0.706143 0.656198 O\n0.399885 0.293857 0.656198 O\n",
"nsites": 24,
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"elements": [
"Li",
"Gd",
"S",
"O"
],
"chemical_system": "Gd-Li-O-S",
"density": 3.385894834329996,
"density_atomic": 0.06867047402707566,
"volume": 349.4951846486044,
"volume_molar": 8.769621653733696,
"formula_full": "Li2 Gd2 S4 O16",
"formula_reduced": "LiGd(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -185.0543275,
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"updated_at": "2021-11-28T01:37:37.953000Z",
"spacegroup": 118
},
{
"id": "mp-694908",
"created_at": "2022-09-04T14:46:28.882782Z",
"structure_string": "Sr3 La7 Ti3 Mn7 O30\n1.0\n5.579508 0.000000 0.000000\n-0.110360 7.934017 0.000000\n-2.724157 -3.949822 14.038666\nSr La Ti Mn O\n3 7 3 7 30\ndirect\n0.899984 0.652573 0.798025 Sr\n0.500090 0.247439 0.000531 Sr\n0.501817 0.753773 0.001002 Sr\n0.299153 0.049466 0.601296 La\n0.700129 0.451167 0.401040 La\n0.897875 0.146636 0.798953 La\n0.100593 0.852972 0.200058 La\n0.300579 0.553082 0.600456 La\n0.698494 0.949173 0.398539 La\n0.099107 0.347744 0.200209 La\n0.996949 0.999066 0.997149 Ti\n0.402985 0.401367 0.802390 Ti\n0.003700 0.500865 0.001739 Ti\n0.799320 0.799808 0.599007 Mn\n0.200046 0.200730 0.400743 Mn\n0.396752 0.900835 0.800684 Mn\n0.597665 0.601305 0.199992 Mn\n0.798314 0.301677 0.599470 Mn\n0.198902 0.700778 0.399660 Mn\n0.602290 0.099011 0.200107 Mn\n0.683974 0.477849 0.908895 O\n0.987837 0.239742 0.977273 O\n0.075558 0.890508 0.707994 O\n0.168160 0.464095 0.888426 O\n0.222735 0.934701 0.914404 O\n0.405379 0.167519 0.818585 O\n0.388001 0.626421 0.773033 O\n0.472988 0.289067 0.512956 O\n0.565711 0.873897 0.686343 O\n0.634172 0.316727 0.711904 O\n0.728250 0.926421 0.892723 O\n0.808483 0.560116 0.618164 O\n0.785241 0.035903 0.572786 O\n0.875775 0.687867 0.314034 O\n0.959449 0.274790 0.487474 O\n0.042347 0.724638 0.512712 O\n0.130392 0.309924 0.687497 O\n0.212476 0.963243 0.425416 O\n0.186266 0.436993 0.374211 O\n0.268635 0.084363 0.114420 O\n0.359146 0.676869 0.289112 O\n0.439905 0.125237 0.312709 O\n0.526026 0.711050 0.485658 O\n0.613217 0.362986 0.226583 O\n0.590857 0.841273 0.181924 O\n0.782437 0.073926 0.092597 O\n0.846016 0.525659 0.110958 O\n0.926310 0.112903 0.288409 O\n0.011043 0.759947 0.023491 O\n0.308471 0.515899 0.088259 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Sr",
"La",
"Ti",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr-Ti",
"density": 5.994194031128086,
"density_atomic": 0.08045538758733693,
"volume": 621.4624215901437,
"volume_molar": 7.485068359732617,
"formula_full": "Sr3 La7 Ti3 Mn7 O30",
"formula_reduced": "Sr3La7Ti3Mn7O30",
"formula_anonymous": "A3B3C7D7E30",
"energy": -433.44946099,
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"updated_at": "2021-11-28T01:37:32.624000Z",
"spacegroup": 1
},
{
"id": "mp-1244930",
"created_at": "2022-09-04T14:46:28.885527Z",
"structure_string": "Al40 O60\n1.0\n9.976035 0.159788 0.054236\n0.158074 10.423726 -0.150789\n0.046884 -0.161851 10.442150\nAl O\n40 60\ndirect\n0.775287 0.414629 0.661740 Al\n0.679119 0.658788 0.620762 Al\n0.975757 0.654957 0.761734 Al\n0.700314 0.430718 0.001559 Al\n0.795888 0.786348 0.393453 Al\n0.109260 0.423295 0.675247 Al\n0.364081 0.420371 0.323834 Al\n0.908086 0.188048 0.005205 Al\n0.399861 0.622115 0.084987 Al\n0.687600 0.916238 0.782043 Al\n0.397120 0.715946 0.343391 Al\n0.431904 0.038730 0.783777 Al\n0.660821 0.223582 0.210602 Al\n0.963548 0.920641 0.613478 Al\n0.512327 0.678964 0.820980 Al\n0.302380 0.882766 0.974732 Al\n0.180191 0.106438 0.580603 Al\n0.204709 0.189231 0.986157 Al\n0.239787 0.838494 0.719070 Al\n0.547819 0.917399 0.506755 Al\n0.597810 0.233934 0.479456 Al\n0.121384 0.706457 0.177857 Al\n0.928214 0.534294 0.480895 Al\n0.093118 0.973266 0.328997 Al\n0.409070 0.984722 0.231022 Al\n0.957596 0.201309 0.751736 Al\n0.872136 0.955175 0.164503 Al\n0.748056 0.484973 0.311282 Al\n0.639988 0.255336 0.807866 Al\n0.372191 0.574037 0.587388 Al\n0.782577 0.051254 0.394794 Al\n0.609007 0.998194 0.057791 Al\n0.682898 0.713318 0.135847 Al\n0.332764 0.316414 0.757517 Al\n0.201121 0.195705 0.258961 Al\n0.977012 0.882837 0.907192 Al\n0.409623 0.335333 0.045926 Al\n0.048054 0.403326 0.210201 Al\n0.941352 0.542899 0.985367 Al\n0.122421 0.720703 0.490565 Al\n0.230964 0.009803 0.218321 O\n0.297335 0.467381 0.690189 O\n0.844147 0.592492 0.663612 O\n0.666021 0.748007 0.778918 O\n0.942945 0.343449 0.654408 O\n0.805401 0.182388 0.839986 O\n0.923585 0.442627 0.328716 O\n0.016507 0.078883 0.643763 O\n0.464012 0.305070 0.398308 O\n0.195036 0.370634 0.309151 O\n0.311815 0.054926 0.921136 O\n0.099916 0.896782 0.479543 O\n0.603995 0.065069 0.463791 O\n0.043954 0.509470 0.822860 O\n0.058457 0.772787 0.668598 O\n0.670674 0.281299 0.626453 O\n0.430277 0.883645 0.375742 O\n0.321986 0.217487 0.128886 O\n0.702227 0.423207 0.820084 O\n0.092044 0.535528 0.547410 O\n0.542024 0.094065 0.199449 O\n0.054290 0.197758 0.893167 O\n0.958186 0.006499 0.022209 O\n0.866998 0.915309 0.771564 O\n0.469640 0.207029 0.752051 O\n0.744850 0.911834 0.289159 O\n0.642767 0.764485 0.495673 O\n0.740198 0.496655 0.490985 O\n0.214610 0.699378 0.326534 O\n0.449007 0.906819 0.079472 O\n0.728592 0.861912 0.061908 O\n0.662853 0.396070 0.191525 O\n0.736959 0.223298 0.364673 O\n0.950153 0.713656 0.922173 O\n0.944185 0.697604 0.440346 O\n0.068227 0.240204 0.137294 O\n0.013717 0.839485 0.209800 O\n0.409554 0.560472 0.419446 O\n0.289946 0.330273 0.921137 O\n0.751715 0.653645 0.280600 O\n0.384695 0.804011 0.827602 O\n0.759590 0.589363 0.033029 O\n0.494698 0.582526 0.950862 O\n0.763174 0.127980 0.101930 O\n0.290948 0.997017 0.664236 O\n0.258735 0.731129 0.068704 O\n0.505864 0.691226 0.202129 O\n0.827007 0.930358 0.511796 O\n0.382009 0.469041 0.156673 O\n0.878959 0.374231 0.021077 O\n0.151091 0.873465 0.871978 O\n0.288027 0.726324 0.582948 O\n0.573427 0.303696 0.981460 O\n0.550833 0.949697 0.673062 O\n0.194220 0.259272 0.667558 O\n0.055006 0.552834 0.123486 O\n0.592160 0.021859 0.890201 O\n0.524199 0.591469 0.667999 O\n0.176528 0.129119 0.415240 O\n0.938985 0.057638 0.300987 O\n",
"nsites": 100,
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"elements": [
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],
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"density": 3.1200245301165688,
"density_atomic": 0.09213903266753114,
"volume": 1085.316364898619,
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"formula_full": "Al40 O60",
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"energy": -771.14607658,
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"spacegroup": 1
},
{
"id": "mp-12783",
"created_at": "2022-09-04T14:46:28.893588Z",
"structure_string": "Sr1 Cd2 Ga2\n1.0\n-2.301782 2.301782 5.748163\n2.301782 -2.301782 5.748163\n2.301782 2.301782 -5.748163\nSr Cd Ga\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Cd\n0.750000 0.250000 0.500000 Cd\n0.609389 0.609389 0.000000 Ga\n0.390611 0.390611 0.000000 Ga\n",
"nsites": 5,
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"elements": [
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"Cd",
"Ga"
],
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"volume": 121.81967746069267,
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"formula_full": "Sr1 Cd2 Ga2",
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"formula_anonymous": "AB2C2",
"energy": -11.26180721,
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"updated_at": "2021-11-28T01:37:36.424000Z",
"spacegroup": 139
},
{
"id": "mp-862821",
"created_at": "2022-09-04T14:46:28.895171Z",
"structure_string": "Pa1 Sn1 Au2\n1.0\n0.000000 3.544977 3.544977\n3.544977 0.000000 3.544977\n3.544977 3.544977 0.000000\nPa Sn Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pa\n0.500000 0.500000 0.500000 Sn\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
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"density": 13.860036212249689,
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"volume": 89.0984730118018,
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"formula_full": "Pa1 Sn1 Au2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:43.129000Z",
"spacegroup": 225
},
{
"id": "mp-756711",
"created_at": "2022-09-04T14:46:28.896370Z",
"structure_string": "Li8 Cr2 O8\n1.0\n7.789525 -0.042717 -0.006538\n-1.711240 2.664619 4.155613\n-0.637849 -3.069382 4.151430\nLi Cr O\n8 2 8\ndirect\n0.004340 0.240312 0.259159 Li\n0.206688 0.391057 0.783265 Li\n0.415908 0.916693 0.751696 Li\n0.440035 0.490829 0.240022 Li\n0.559967 0.509161 0.759975 Li\n0.584092 0.083299 0.248304 Li\n0.793315 0.608932 0.216734 Li\n0.995667 0.759682 0.740841 Li\n0.226419 0.837616 0.220094 Cr\n0.773587 0.162442 0.779856 Cr\n0.023203 0.842707 0.339136 O\n0.193522 0.626976 0.001263 O\n0.382443 0.697921 0.486135 O\n0.374720 0.193346 0.025933 O\n0.625275 0.806639 0.974081 O\n0.617566 0.302077 0.513874 O\n0.806485 0.373034 0.998748 O\n0.976768 0.157276 0.660882 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.576686893270803,
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"volume": 185.28854056578183,
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"formula_full": "Li8 Cr2 O8",
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"formula_anonymous": "AB4C4",
"energy": -113.28639144,
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"spacegroup": 2
},
{
"id": "mp-1182738",
"created_at": "2022-09-04T14:46:28.896946Z",
"structure_string": "Ba8 Cu1 Si16\n1.0\n8.414773 -0.274265 0.308584\n-0.212649 7.029491 -0.232692\n0.352171 -0.362851 12.310753\nBa Cu Si\n8 1 16\ndirect\n0.991655 0.232500 0.704892 Ba\n0.492973 0.727467 0.207657 Ba\n0.994749 0.744210 0.296856 Ba\n0.468841 0.338456 0.780871 Ba\n0.811074 0.235019 0.074229 Ba\n0.670773 0.770308 0.584197 Ba\n0.209772 0.736813 0.926944 Ba\n0.319260 0.278951 0.426962 Ba\n0.035512 0.252126 0.268350 Cu\n0.427613 0.246290 0.078904 Si\n0.064258 0.768375 0.575307 Si\n0.608694 0.756091 0.928316 Si\n0.923644 0.283571 0.439381 Si\n0.185947 0.221761 0.976096 Si\n0.320045 0.774686 0.468473 Si\n0.830881 0.730928 0.041439 Si\n0.668389 0.250156 0.521132 Si\n0.194602 0.060039 0.142264 Si\n0.300999 0.948485 0.641984 Si\n0.816985 0.543330 0.868952 Si\n0.701315 0.401343 0.354573 Si\n0.892149 0.876983 0.866781 Si\n0.676826 0.037290 0.828135 Si\n0.193950 0.426141 0.138205 Si\n0.283195 0.608680 0.633998 Si\n",
"nsites": 25,
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"elements": [
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],
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"volume": 726.0542708950474,
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"formula_full": "Ba8 Cu1 Si16",
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"energy": -109.60506046,
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{
"id": "mp-5784",
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"structure_string": "Na4 Ge2 O6\n1.0\n3.156970 -5.479933 0.000000\n3.156970 5.479933 0.000000\n0.000000 0.000000 4.999448\nNa Ge O\n4 2 6\ndirect\n0.172340 0.506455 0.498168 Na\n0.506455 0.172340 0.498168 Na\n0.827660 0.493545 0.998168 Na\n0.493545 0.827660 0.998168 Na\n0.836153 0.836153 0.465656 Ge\n0.163847 0.163847 0.965656 Ge\n0.104550 0.104550 0.603074 O\n0.895450 0.895450 0.103074 O\n0.840823 0.567587 0.525167 O\n0.159177 0.432413 0.025167 O\n0.567587 0.840823 0.525167 O\n0.432413 0.159177 0.025167 O\n",
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"elements": [
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],
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"density": 3.1989140690697018,
"density_atomic": 0.06937188432479746,
"volume": 172.98074164767235,
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"formula_full": "Na4 Ge2 O6",
"formula_reduced": "Na2GeO3",
"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:37:31.498000Z",
"spacegroup": 36
},
{
"id": "mp-1295929",
"created_at": "2022-09-04T14:46:28.917572Z",
"structure_string": "Ba2 La2 Mn4 O12\n1.0\n2.749853 3.886837 -2.749366\n2.749846 -3.886844 -2.749383\n-5.772126 -0.000015 -5.770582\nBa La Mn O\n2 2 4 12\ndirect\n0.500001 0.000000 0.749996 Ba\n0.999999 0.500000 0.250004 Ba\n0.499999 0.999999 0.249999 La\n0.000001 0.500000 0.750002 La\n0.500008 0.499990 0.499999 Mn\n0.499990 0.500010 0.000000 Mn\n0.000011 0.999990 0.999999 Mn\n0.999990 0.000010 0.500000 Mn\n0.749999 0.749999 0.000000 O\n0.249997 0.249996 0.500000 O\n0.250001 0.250001 0.000001 O\n0.750003 0.750004 0.500000 O\n0.500000 0.500000 0.750020 O\n0.000000 0.000000 0.250007 O\n0.500000 0.499999 0.249980 O\n0.000000 0.000000 0.749993 O\n0.749995 0.250004 0.000000 O\n0.249994 0.750006 0.500000 O\n0.250005 0.749995 0.000000 O\n0.750006 0.249994 0.500000 O\n",
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"elements": [
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"density": 6.4895541255027105,
"density_atomic": 0.08106327806069778,
"volume": 246.7208393056174,
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"formula_full": "Ba2 La2 Mn4 O12",
"formula_reduced": "BaLaMn2O6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:37:41.498000Z",
"spacegroup": 139
},
{
"id": "mp-540915",
"created_at": "2022-09-04T14:46:28.921360Z",
"structure_string": "Eu6 Br2 O8\n1.0\n2.089529 -6.136261 0.000000\n2.089529 6.136261 0.000000\n0.000000 0.000000 11.911305\nEu Br O\n6 2 8\ndirect\n0.821181 0.178819 0.400626 Eu\n0.178819 0.821181 0.599374 Eu\n0.178819 0.821181 0.900626 Eu\n0.821181 0.178819 0.099374 Eu\n0.879061 0.120939 0.750000 Eu\n0.120939 0.879061 0.250000 Eu\n0.500000 0.500000 0.000000 Br\n0.500000 0.500000 0.500000 Br\n0.304169 0.695831 0.750000 O\n0.695831 0.304169 0.250000 O\n0.067207 0.932793 0.750000 O\n0.932793 0.067207 0.250000 O\n0.766328 0.233672 0.912386 O\n0.233672 0.766328 0.087614 O\n0.233672 0.766328 0.412386 O\n0.766328 0.233672 0.587614 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Br-Eu-O",
"density": 6.521377683103443,
"density_atomic": 0.052381558416553155,
"volume": 305.45101145642553,
"volume_molar": 11.496681164218545,
"formula_full": "Eu6 Br2 O8",
"formula_reduced": "Eu3BrO4",
"formula_anonymous": "AB3C4",
"energy": -152.44570321999998,
"energy_per_atom": -9.527856451249999,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:34.730000Z",
"spacegroup": 63
},
{
"id": "mp-1171010",
"created_at": "2022-09-04T14:46:28.406286Z",
"structure_string": "Ca1 Fe2 Si4 O12\n1.0\n4.461243 4.885879 0.000000\n-4.461243 4.885879 0.000000\n0.000000 1.574924 5.102472\nCa Fe Si O\n1 2 4 12\ndirect\n0.304077 0.695923 0.500000 Ca\n0.091707 0.908293 0.000000 Fe\n0.888773 0.111227 0.500000 Fe\n0.799094 0.618253 0.486162 Si\n0.621462 0.798306 0.977915 Si\n0.201694 0.378538 0.022085 Si\n0.381747 0.200906 0.513838 Si\n0.044086 0.186973 0.118451 O\n0.610152 0.095831 0.458337 O\n0.198367 0.029963 0.609356 O\n0.655235 0.645955 0.261101 O\n0.904169 0.389848 0.541663 O\n0.813027 0.955914 0.881549 O\n0.383625 0.885809 0.060985 O\n0.114191 0.616375 0.939015 O\n0.628263 0.664956 0.747384 O\n0.354045 0.344765 0.738899 O\n0.970037 0.801633 0.390644 O\n0.335044 0.371737 0.252616 O\n",
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"chemical_system": "Ca-Fe-O-Si",
"density": 3.4048863711889563,
"density_atomic": 0.08541701456725069,
"volume": 222.43811840369207,
"volume_molar": 7.050282417982002,
"formula_full": "Ca1 Fe2 Si4 O12",
"formula_reduced": "CaFe2(SiO3)4",
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"updated_at": "2021-11-28T01:37:38.016000Z",
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]
}