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{
"id": "mp-1075194",
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"structure_string": "Mg6 Si8\n1.0\n3.986850 0.000000 0.000000\n0.000000 6.751304 0.000000\n0.000000 1.869866 9.361384\nMg Si\n6 8\ndirect\n0.000000 0.349358 0.327188 Mg\n0.500000 0.934656 0.980729 Mg\n0.500000 0.648801 0.768136 Mg\n0.000000 0.266312 0.987626 Mg\n0.500000 0.080230 0.520139 Mg\n0.500000 0.672234 0.400050 Mg\n0.000000 0.803738 0.572575 Si\n0.000000 0.428837 0.611701 Si\n0.500000 0.492574 0.138373 Si\n0.000000 0.660004 0.997356 Si\n0.000000 0.957239 0.779709 Si\n0.500000 0.100773 0.216465 Si\n0.500000 0.253026 0.749565 Si\n0.000000 0.852087 0.197117 Si\n",
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{
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{
"id": "mp-865521",
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"structure_string": "Lu2 I6\n1.0\n5.588562 -9.679673 0.000000\n5.588562 9.679673 0.000000\n0.000000 0.000000 3.923302\nLu I\n2 6\ndirect\n0.333333 0.666667 0.750000 Lu\n0.666667 0.333333 0.250000 Lu\n0.215352 0.430704 0.250000 I\n0.569296 0.784648 0.250000 I\n0.215352 0.784648 0.250000 I\n0.784648 0.569296 0.750000 I\n0.430704 0.215352 0.750000 I\n0.784648 0.215352 0.750000 I\n",
"nsites": 8,
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"elements": [
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"density": 4.347721177150841,
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"formula_full": "Lu2 I6",
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},
{
"id": "mp-1032892",
"created_at": "2022-09-04T14:40:31.196629Z",
"structure_string": "Mg6 Mn1 Cu1 O8\n1.0\n8.626196 -0.000000 0.000000\n-0.000000 4.274519 0.000000\n0.000000 0.000000 4.274519\nMg Mn Cu O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255965 0.000000 0.500000 Mg\n0.744035 -0.000000 0.500000 Mg\n0.255965 0.500000 -0.000000 Mg\n0.744035 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Cu\n0.246490 0.000000 0.000000 O\n0.753510 0.000000 -0.000000 O\n0.249795 0.500000 0.500000 O\n0.750205 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Mg6 Mn1 Cu1 O8",
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"spacegroup": 123
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{
"id": "mp-20651",
"created_at": "2022-09-04T14:40:31.200518Z",
"structure_string": "Tm4 Fe4 O12\n1.0\n5.272516 0.000000 0.000000\n0.000000 5.611822 0.000000\n0.000000 0.000000 7.672662\nTm Fe O\n4 4 12\ndirect\n0.021108 0.928389 0.750000 Tm\n0.521108 0.571611 0.250000 Tm\n0.478892 0.428389 0.750000 Tm\n0.978892 0.071611 0.250000 Tm\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.688925 0.308003 0.436328 O\n0.188925 0.191997 0.563672 O\n0.811075 0.808003 0.063672 O\n0.311075 0.691997 0.936328 O\n0.311075 0.691997 0.563672 O\n0.811075 0.808003 0.436328 O\n0.188925 0.191997 0.936328 O\n0.688925 0.308003 0.063672 O\n0.125067 0.451080 0.250000 O\n0.625067 0.048920 0.750000 O\n0.374933 0.951080 0.250000 O\n0.874933 0.548920 0.750000 O\n",
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"elements": [
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"density_atomic": 0.0880972060379424,
"volume": 227.02195562690426,
"volume_molar": 6.835790861978458,
"formula_full": "Tm4 Fe4 O12",
"formula_reduced": "TmFeO3",
"formula_anonymous": "ABC3",
"energy": -168.67115267999998,
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"updated_at": "2021-11-28T01:35:05.595000Z",
"spacegroup": 62
},
{
"id": "mp-1212653",
"created_at": "2022-09-04T14:40:31.203350Z",
"structure_string": "K12 Fe4 H12 C24 O48\n1.0\n20.974807 0.000000 0.000000\n0.000000 7.464263 0.000000\n0.000000 2.965444 10.401422\nK Fe H C O\n12 4 12 24 48\ndirect\n0.088862 0.466135 0.823611 K\n0.911138 0.533865 0.176389 K\n0.588862 0.533865 0.676389 K\n0.411138 0.466135 0.323611 K\n0.590203 0.980281 0.825095 K\n0.409797 0.019719 0.174905 K\n0.090203 0.019719 0.674905 K\n0.909797 0.980281 0.325095 K\n0.920355 0.754025 0.747826 K\n0.079645 0.245975 0.252174 K\n0.420355 0.245975 0.752174 K\n0.579645 0.754025 0.247826 K\n0.368423 0.749920 0.751085 Fe\n0.631577 0.250080 0.248915 Fe\n0.868423 0.250080 0.748915 Fe\n0.131577 0.749920 0.251085 Fe\n0.001634 0.242472 0.756885 H\n0.998366 0.757528 0.243115 H\n0.501634 0.757528 0.743115 H\n0.498366 0.242472 0.256885 H\n0.319122 0.429700 0.540870 H\n0.680878 0.570300 0.459130 H\n0.819122 0.570300 0.959130 H\n0.180878 0.429700 0.040870 H\n0.812955 0.898826 0.546016 H\n0.187045 0.101174 0.453984 H\n0.312955 0.101174 0.953984 H\n0.687045 0.898826 0.046016 H\n0.241435 0.847534 0.794902 C\n0.758565 0.152466 0.205098 C\n0.741435 0.152466 0.705098 C\n0.258565 0.847534 0.294902 C\n0.441410 0.729577 0.983066 C\n0.558590 0.270423 0.016934 C\n0.941410 0.270423 0.516934 C\n0.058590 0.729577 0.483066 C\n0.415465 0.529820 0.992077 C\n0.584535 0.470180 0.007923 C\n0.915465 0.470180 0.507923 C\n0.084535 0.529820 0.492077 C\n0.236081 0.703143 0.714617 C\n0.763919 0.296857 0.285383 C\n0.736081 0.296857 0.785383 C\n0.263919 0.703143 0.214617 C\n0.435958 0.764461 0.514177 C\n0.564042 0.235539 0.485823 C\n0.935958 0.235539 0.985823 C\n0.064042 0.764461 0.014177 C\n0.414456 0.966950 0.507748 C\n0.585544 0.033050 0.492252 C\n0.914456 0.033050 0.992252 C\n0.085544 0.966950 0.007748 C\n0.077227 0.400857 0.591795 O\n0.922773 0.599143 0.408205 O\n0.577227 0.599143 0.908205 O\n0.422773 0.400857 0.091795 O\n0.923744 0.903818 0.091045 O\n0.076256 0.096182 0.908955 O\n0.423744 0.096182 0.408955 O\n0.576256 0.903818 0.591045 O\n0.421807 0.642310 0.620996 O\n0.578193 0.357690 0.379004 O\n0.921807 0.357690 0.879004 O\n0.078193 0.642310 0.120996 O\n0.388141 0.985930 0.611714 O\n0.611859 0.014070 0.388286 O\n0.888141 0.014070 0.888286 O\n0.111859 0.985930 0.111714 O\n0.193036 0.921786 0.823852 O\n0.806964 0.078214 0.176148 O\n0.693036 0.078214 0.676148 O\n0.306964 0.921786 0.323852 O\n0.387793 0.513064 0.888635 O\n0.612207 0.486936 0.111365 O\n0.887793 0.486936 0.611365 O\n0.112207 0.513064 0.388635 O\n0.429068 0.851057 0.874964 O\n0.570932 0.148943 0.125036 O\n0.929068 0.148943 0.625036 O\n0.070932 0.851057 0.374964 O\n0.035436 0.732346 0.921171 O\n0.964564 0.267654 0.078829 O\n0.535436 0.267654 0.578829 O\n0.464564 0.732346 0.421171 O\n0.028672 0.760040 0.575092 O\n0.971328 0.239960 0.424908 O\n0.528672 0.239960 0.924908 O\n0.471328 0.760040 0.075092 O\n0.182835 0.656320 0.684204 O\n0.817165 0.343680 0.315796 O\n0.682835 0.343680 0.815796 O\n0.317165 0.656320 0.184204 O\n0.299611 0.878236 0.824969 O\n0.700389 0.121764 0.175031 O\n0.799611 0.121764 0.675031 O\n0.200389 0.878236 0.324969 O\n0.290662 0.643039 0.686160 O\n0.709338 0.356961 0.313840 O\n0.790662 0.356961 0.813840 O\n0.209338 0.643039 0.186160 O\n",
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"formula_full": "K12 Fe4 H12 C24 O48",
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{
"id": "mp-1191327",
"created_at": "2022-09-04T14:40:31.208836Z",
"structure_string": "Dy6 Ga2 Ni2 Se14\n1.0\n9.986272 0.000000 0.000000\n-4.993136 8.648365 0.000000\n0.000000 0.000000 6.497852\nDy Ga Ni Se\n6 2 2 14\ndirect\n0.159584 0.374131 0.821793 Dy\n0.214548 0.840416 0.821793 Dy\n0.625869 0.785452 0.821793 Dy\n0.840416 0.625869 0.321793 Dy\n0.785452 0.159584 0.321793 Dy\n0.374131 0.214548 0.321793 Dy\n0.666667 0.333333 0.896399 Ga\n0.333333 0.666667 0.396399 Ga\n0.000000 0.000000 0.496847 Ni\n0.000000 0.000000 0.996847 Ni\n0.438255 0.520031 0.555333 Se\n0.081776 0.561745 0.555333 Se\n0.479969 0.918224 0.555333 Se\n0.561745 0.479969 0.055333 Se\n0.918224 0.438255 0.055333 Se\n0.520031 0.081776 0.055333 Se\n0.666667 0.333333 0.526152 Se\n0.333333 0.666667 0.026152 Se\n0.869290 0.104113 0.731151 Se\n0.234822 0.130710 0.731151 Se\n0.895887 0.765178 0.731151 Se\n0.130710 0.895887 0.231151 Se\n0.765178 0.869290 0.231151 Se\n0.104113 0.234822 0.231151 Se\n",
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},
{
"id": "mp-1031907",
"created_at": "2022-09-04T14:40:31.212747Z",
"structure_string": "Y1 Mg6 Nb1 O8\n1.0\n8.985162 0.000000 0.000000\n0.000000 4.487323 0.000000\n0.000000 0.000000 4.487323\nY Mg Nb O\n1 6 1 8\ndirect\n0.000000 -0.000000 -0.000000 Y\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.263369 0.000000 0.500000 Mg\n0.736631 -0.000000 0.500000 Mg\n0.263369 0.500000 0.000000 Mg\n0.736631 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Nb\n0.248539 -0.000000 -0.000000 O\n0.751461 0.000000 0.000000 O\n0.249504 0.500000 0.500000 O\n0.750496 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
"id": "mp-759769",
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"structure_string": "Li10 Fe5 Co3 O16\n1.0\n2.945814 5.111369 0.000000\n-2.945814 5.111369 0.000000\n0.000000 0.007394 9.728951\nLi Fe Co O\n10 5 3 16\ndirect\n0.383528 0.806384 0.945485 Li\n0.806384 0.383528 0.945485 Li\n0.802854 0.802854 0.946214 Li\n0.669349 0.669349 0.723932 Li\n0.001523 0.001523 0.021582 Li\n0.004415 0.004415 0.514510 Li\n0.194285 0.194285 0.446637 Li\n0.609861 0.186139 0.442878 Li\n0.330480 0.330480 0.223784 Li\n0.186139 0.609861 0.442878 Li\n0.663071 0.663071 0.470693 Fe\n0.335657 0.335657 0.973509 Fe\n0.825281 0.825281 0.216229 Fe\n0.167665 0.665065 0.715778 Fe\n0.665065 0.167665 0.715778 Fe\n0.335245 0.830650 0.211484 Co\n0.171153 0.171153 0.712253 Co\n0.830650 0.335245 0.211484 Co\n0.331842 0.845887 0.592336 O\n0.509735 0.509735 0.328258 O\n0.658270 0.658270 0.101011 O\n0.497258 0.980399 0.332650 O\n0.845887 0.331842 0.592336 O\n0.011355 0.011355 0.827593 O\n0.005708 0.005708 0.318704 O\n0.980399 0.497258 0.332650 O\n0.163779 0.163779 0.100126 O\n0.837559 0.837559 0.583623 O\n0.016320 0.487645 0.834897 O\n0.487645 0.016320 0.834897 O\n0.330070 0.330070 0.592338 O\n0.170373 0.670554 0.094573 O\n0.494583 0.494583 0.838655 O\n0.670554 0.170373 0.094573 O\n",
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}