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{
"id": "mp-762224",
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"structure_string": "Li4 Cu3 Sb1 P4 O16\n1.0\n6.326518 0.000000 0.000000\n0.000000 4.788807 0.000000\n0.000000 0.312822 10.260595\nLi Cu Sb P O\n4 3 1 4 16\ndirect\n0.256519 0.003111 0.018465 Li\n0.743481 0.003111 0.018465 Li\n0.744385 0.497320 0.483785 Li\n0.255615 0.497320 0.483785 Li\n0.500000 0.952282 0.282181 Cu\n0.500000 0.549688 0.787719 Cu\n0.000000 0.440147 0.214479 Cu\n0.000000 0.026336 0.714836 Sb\n0.000000 0.907966 0.395378 P\n0.000000 0.582019 0.920711 P\n0.500000 0.423697 0.097881 P\n0.500000 0.088283 0.584079 P\n0.000000 0.777318 0.542047 O\n0.199810 0.781014 0.333521 O\n0.800190 0.781014 0.333521 O\n0.500000 0.767511 0.602825 O\n0.500000 0.746988 0.101538 O\n0.193819 0.713608 0.841712 O\n0.806181 0.713608 0.841712 O\n0.000000 0.707276 0.057118 O\n0.500000 0.314502 0.954451 O\n0.698586 0.289205 0.165158 O\n0.301414 0.289205 0.165158 O\n0.000000 0.262501 0.924536 O\n0.000000 0.230727 0.396684 O\n0.695673 0.229043 0.648989 O\n0.304327 0.229043 0.648989 O\n0.500000 0.196158 0.440276 O\n",
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{
"id": "mp-1227468",
"created_at": "2022-09-04T14:40:56.939239Z",
"structure_string": "Ca2 Mg1 Al2 Si3 O12\n1.0\n5.351912 0.000000 0.000000\n1.432250 6.433168 0.000000\n1.358215 0.374507 6.449178\nCa Mg Al Si O\n2 1 2 3 12\ndirect\n0.254092 0.692257 0.297554 Ca\n0.756236 0.300258 0.688560 Ca\n0.745274 0.908818 0.091294 Mg\n0.279253 0.187883 0.385089 Al\n0.246780 0.092829 0.911574 Al\n0.226224 0.617351 0.806879 Si\n0.720629 0.807092 0.621811 Si\n0.780141 0.382799 0.196607 Si\n0.523056 0.335717 0.369924 O\n0.989682 0.634820 0.671585 O\n0.492753 0.663726 0.634008 O\n0.000663 0.382688 0.338942 O\n0.351217 0.025600 0.176232 O\n0.144102 0.802095 0.968672 O\n0.618951 0.978716 0.798855 O\n0.883356 0.200046 0.026148 O\n0.177943 0.106123 0.643931 O\n0.315355 0.377248 0.887990 O\n0.811065 0.891349 0.388449 O\n0.683228 0.612586 0.095896 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.0900724083458982,
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"formula_full": "Ca2 Mg1 Al2 Si3 O12",
"formula_reduced": "Ca2MgAl2(SiO4)3",
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"updated_at": "2021-11-28T01:34:57.479000Z",
"spacegroup": 1
},
{
"id": "mp-1099241",
"created_at": "2022-09-04T14:45:56.738488Z",
"structure_string": "Mg6 Mn1 Sn1 O8\n1.0\n4.475355 0.000000 0.000000\n0.000000 4.475355 0.000000\n0.000000 0.000000 8.869063\nMg Mn Sn O\n6 1 1 8\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.263082 Mg\n0.000000 0.500000 0.736918 Mg\n0.500000 0.000000 0.263082 Mg\n0.500000 0.000000 0.736918 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.258970 O\n0.000000 0.000000 0.741030 O\n0.500000 0.500000 0.274261 O\n0.500000 0.500000 0.725739 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
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],
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"density": 4.182957476608859,
"density_atomic": 0.09007147223182278,
"volume": 177.63671008751544,
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"formula_full": "Mg6 Mn1 Sn1 O8",
"formula_reduced": "Mg6MnSnO8",
"formula_anonymous": "ABC6D8",
"energy": -102.91243627,
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},
{
"id": "mp-1232996",
"created_at": "2022-09-04T14:42:00.967301Z",
"structure_string": "Li1 Co2 O4\n1.0\n1.455061 -2.488766 -0.002109\n2.844518 0.114670 4.761584\n-4.022885 -2.565370 1.691269\nLi Co O\n1 2 4\ndirect\n0.282511 0.444871 0.589092 Li\n0.999657 0.010659 0.003813 Co\n0.504160 0.982832 0.497980 Co\n0.911602 0.188827 0.392762 O\n0.397641 0.187846 0.834863 O\n0.091315 0.801174 0.618571 O\n0.604783 0.821292 0.150418 O\n",
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"volume": 77.71664465730751,
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"formula_full": "Li1 Co2 O4",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:35:35.180000Z",
"spacegroup": 8
},
{
"id": "mp-759662",
"created_at": "2022-09-04T14:44:30.504338Z",
"structure_string": "V6 O9 F3\n1.0\n3.435137 4.407946 0.000000\n-3.435137 4.407946 0.000000\n0.000000 2.595478 6.599033\nV O F\n6 9 3\ndirect\n0.670576 0.663006 0.833179 V\n0.293057 0.372660 0.667389 V\n0.627340 0.706943 0.332611 V\n0.336994 0.329424 0.166821 V\n0.005162 0.994838 0.500000 V\n0.047061 0.952939 0.000000 V\n0.233644 0.226986 0.961864 O\n0.564820 0.563549 0.628540 O\n0.898296 0.898548 0.294293 O\n0.101452 0.101704 0.705707 O\n0.773014 0.766356 0.038136 O\n0.436451 0.435180 0.371460 O\n0.032440 0.634796 0.667404 O\n0.365204 0.967560 0.332596 O\n0.307906 0.692094 0.000000 O\n0.634381 0.032171 0.665076 F\n0.967829 0.365619 0.334924 F\n0.704373 0.295627 0.000000 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.2097560376644045,
"density_atomic": 0.09007035646387376,
"volume": 199.8437744300435,
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"formula_full": "V6 O9 F3",
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"updated_at": "2021-11-28T01:36:46.205000Z",
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{
"id": "mp-1076626",
"created_at": "2022-09-04T14:46:15.731068Z",
"structure_string": "Sr2 Ca6 Fe1 Co7 O24\n1.0\n5.380676 -5.387176 0.000000\n5.380676 5.387176 0.000000\n0.000000 0.000000 7.660431\nSr Ca Fe Co O\n2 6 1 7 24\ndirect\n0.252831 0.252831 0.749438 Sr\n0.252831 0.252831 0.250562 Sr\n0.747188 0.253061 0.749914 Ca\n0.746480 0.746480 0.749549 Ca\n0.253061 0.747188 0.749914 Ca\n0.747188 0.253061 0.250086 Ca\n0.746480 0.746480 0.250451 Ca\n0.253061 0.747188 0.250086 Ca\n0.998884 0.998884 0.000000 Fe\n0.501619 0.998059 0.000000 Co\n0.998059 0.501619 0.000000 Co\n0.501125 0.501125 0.000000 Co\n0.998076 0.998076 0.500000 Co\n0.501103 0.998656 0.500000 Co\n0.998656 0.501103 0.500000 Co\n0.501688 0.501688 0.500000 Co\n0.996782 0.996782 0.735090 O\n0.503939 0.996078 0.755110 O\n0.996078 0.503939 0.755110 O\n0.504074 0.504074 0.748988 O\n0.996782 0.996782 0.264910 O\n0.503939 0.996078 0.244890 O\n0.996078 0.503939 0.244890 O\n0.504074 0.504074 0.251012 O\n0.994011 0.251698 0.000000 O\n0.506395 0.246409 0.000000 O\n0.998124 0.747982 0.000000 O\n0.501169 0.753116 0.000000 O\n0.993499 0.258099 0.500000 O\n0.505204 0.256381 0.500000 O\n0.999094 0.742207 0.500000 O\n0.502204 0.744331 0.500000 O\n0.747982 0.998124 0.000000 O\n0.251698 0.994011 0.000000 O\n0.753116 0.501169 0.000000 O\n0.246409 0.506395 0.000000 O\n0.742207 0.999094 0.500000 O\n0.258099 0.993499 0.500000 O\n0.744331 0.502204 0.500000 O\n0.256381 0.505204 0.500000 O\n",
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"elements": [
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],
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"formula_full": "Sr2 Ca6 Fe1 Co7 O24",
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"energy": -271.34263692,
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"spacegroup": 38
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{
"id": "mp-1034075",
"created_at": "2022-09-04T14:48:18.618202Z",
"structure_string": "Cs1 Mg14 W1 O16\n1.0\n8.806887 0.000000 0.000000\n0.000000 9.031005 0.000000\n0.000000 0.000000 4.467003\nCs Mg W O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.250430 0.500000 Mg\n0.000000 0.749570 0.500000 Mg\n0.500000 0.251778 0.500000 Mg\n0.500000 0.748222 0.500000 Mg\n0.264928 0.000000 0.500000 Mg\n0.258436 0.500000 0.500000 Mg\n0.735072 0.000000 0.500000 Mg\n0.741564 0.500000 0.500000 Mg\n0.260143 0.248096 0.000000 Mg\n0.260143 0.751904 0.000000 Mg\n0.739857 0.248096 0.000000 Mg\n0.739857 0.751904 0.000000 Mg\n0.000000 0.500000 0.000000 W\n0.287434 0.000000 0.000000 O\n0.254475 0.500000 0.000000 O\n0.712566 0.000000 0.000000 O\n0.745525 0.500000 0.000000 O\n0.250187 0.251382 0.500000 O\n0.250187 0.748618 0.500000 O\n0.749813 0.251382 0.500000 O\n0.749813 0.748618 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.274105 0.000000 O\n0.000000 0.725895 0.000000 O\n0.500000 0.262555 0.000000 O\n0.500000 0.737445 0.000000 O\n",
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"volume": 355.2832646590418,
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"formula_full": "Cs1 Mg14 W1 O16",
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},
{
"id": "mp-753885",
"created_at": "2022-09-04T14:40:03.993824Z",
"structure_string": "Li4 Cr2 Co3 Sb3 O16\n1.0\n6.055987 0.000000 0.000000\n-3.026213 5.317928 0.000000\n-0.070518 -0.349524 9.652951\nLi Cr Co Sb O\n4 2 3 3 16\ndirect\n0.659426 0.328324 0.880391 Li\n0.975799 0.950370 0.982224 Li\n0.992123 0.980986 0.505591 Li\n0.328486 0.657934 0.402880 Li\n0.682098 0.350440 0.495164 Cr\n0.340336 0.688109 0.975753 Cr\n0.831778 0.664007 0.215399 Co\n0.168200 0.829862 0.709951 Co\n0.663049 0.841129 0.712775 Co\n0.337291 0.170370 0.214768 Sb\n0.832565 0.170018 0.213665 Sb\n0.176939 0.345530 0.714226 Sb\n0.340145 0.186673 0.595781 O\n0.519210 0.035827 0.339400 O\n0.655772 0.314750 0.099944 O\n0.008756 0.016967 0.318883 O\n0.020545 0.010547 0.802168 O\n0.846896 0.178792 0.598357 O\n0.513082 0.474188 0.340219 O\n0.962874 0.471873 0.339922 O\n0.157516 0.316316 0.101476 O\n0.850725 0.675621 0.600210 O\n0.035552 0.505416 0.848713 O\n0.478247 0.520796 0.848500 O\n0.317701 0.661001 0.606685 O\n0.168331 0.847814 0.102859 O\n0.457957 0.956150 0.841730 O\n0.678300 0.850190 0.100206 O\n",
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"formula_full": "Li4 Cr2 Co3 Sb3 O16",
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"spacegroup": 1
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{
"id": "mp-1223585",
"created_at": "2022-09-04T14:48:19.083028Z",
"structure_string": "K3 Ba3 C60\n1.0\n-5.643730 5.687645 5.707101\n5.643730 -5.687645 5.707101\n5.643730 5.687645 -5.707101\nK Ba C\n3 3 60\ndirect\n0.222810 0.722810 0.500000 K\n0.495434 0.780870 0.285435 K\n0.495434 0.209999 0.714565 K\n0.715646 0.502520 0.213127 Ba\n0.289393 0.502520 0.786873 Ba\n0.776927 0.276927 0.500000 Ba\n0.628808 0.936699 0.692110 C\n0.244589 0.936699 0.307890 C\n0.371717 0.062861 0.308856 C\n0.754006 0.062861 0.691144 C\n0.308538 0.244822 0.936284 C\n0.690599 0.626596 0.935997 C\n0.690599 0.754602 0.064003 C\n0.308538 0.372254 0.063716 C\n0.063611 0.311703 0.374881 C\n0.063611 0.688730 0.751908 C\n0.936822 0.688730 0.625119 C\n0.936822 0.311703 0.248092 C\n0.708437 0.730935 0.565891 C\n0.165044 0.142546 0.434109 C\n0.291308 0.857199 0.022525 C\n0.834673 0.268783 0.977475 C\n0.433185 0.164193 0.141251 C\n0.567163 0.707874 0.731452 C\n0.976421 0.835711 0.268548 C\n0.022942 0.291935 0.858749 C\n0.859238 0.025916 0.293353 C\n0.267374 0.974142 0.833261 C\n0.732563 0.565885 0.706647 C\n0.140881 0.434112 0.166738 C\n0.291308 0.268783 0.434110 C\n0.834673 0.857199 0.565890 C\n0.708437 0.142546 0.977502 C\n0.165044 0.730935 0.022498 C\n0.567163 0.835711 0.859289 C\n0.433185 0.291935 0.268992 C\n0.022942 0.164193 0.731008 C\n0.976421 0.707874 0.140711 C\n0.140881 0.974142 0.706768 C\n0.732563 0.025916 0.166678 C\n0.267374 0.434112 0.293232 C\n0.859238 0.565885 0.833322 C\n0.605076 0.769857 0.627779 C\n0.142079 0.977297 0.372221 C\n0.396086 0.022477 0.165688 C\n0.856789 0.230397 0.834312 C\n0.371562 0.140560 0.975523 C\n0.628753 0.604186 0.769373 C\n0.834813 0.859380 0.230627 C\n0.165036 0.396039 0.024477 C\n0.023978 0.168597 0.398386 C\n0.229407 0.832032 0.855906 C\n0.770211 0.625592 0.601614 C\n0.976126 0.373501 0.144094 C\n0.396086 0.230397 0.373608 C\n0.856789 0.022477 0.626392 C\n0.605076 0.977297 0.835219 C\n0.142079 0.769857 0.164781 C\n0.628753 0.859380 0.024567 C\n0.371562 0.396039 0.231002 C\n0.165036 0.140560 0.768998 C\n0.834813 0.604186 0.975433 C\n0.976126 0.832032 0.602625 C\n0.770211 0.168597 0.144619 C\n0.229407 0.373501 0.397375 C\n0.023978 0.625592 0.855381 C\n",
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"elements": [
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],
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"formula_full": "K3 Ba3 C60",
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"updated_at": "2021-11-28T01:38:51.063000Z",
"spacegroup": 44
},
{
"id": "mp-780913",
"created_at": "2022-09-04T14:41:17.763391Z",
"structure_string": "Na8 V4 O12\n1.0\n0.000000 4.486146 9.216158\n3.222493 0.000000 9.216158\n3.222493 4.486146 0.000000\nNa V O\n8 4 12\ndirect\n0.993847 0.494483 0.504475 Na\n0.916535 0.426389 0.083753 Na\n0.823611 0.333465 0.676676 Na\n0.755517 0.256153 0.242805 Na\n0.242805 0.745525 0.755517 Na\n0.676676 0.166247 0.823611 Na\n0.083753 0.573324 0.916535 Na\n0.504475 0.007195 0.993847 Na\n0.399469 0.928079 0.605437 V\n0.321921 0.850531 0.182985 V\n0.182985 0.644563 0.321921 V\n0.605437 0.067015 0.399469 V\n0.194385 0.120084 0.346686 O\n0.599364 0.705813 0.857789 O\n0.544187 0.650636 0.412967 O\n0.129916 0.055615 0.911155 O\n0.058763 0.951805 0.440067 O\n0.440067 0.549365 0.058763 O\n0.911155 0.903314 0.129916 O\n0.412967 0.392211 0.544187 O\n0.857789 0.837033 0.599364 O\n0.346686 0.338845 0.194385 O\n0.700635 0.809933 0.298195 O\n0.298195 0.191237 0.700635 O\n",
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"formula_full": "Na8 V4 O12",
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"updated_at": "2021-11-28T01:35:17.761000Z",
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},
{
"id": "mp-769550",
"created_at": "2022-09-04T14:39:12.582607Z",
"structure_string": "Li4 Mn10 Fe4 O24\n1.0\n4.226096 4.229947 0.000000\n-4.226096 4.229947 0.000000\n0.000000 4.174491 13.043167\nLi Mn Fe O\n4 10 4 24\ndirect\n0.036832 0.293364 0.914769 Li\n0.628613 0.362361 0.754078 Li\n0.293364 0.036832 0.414769 Li\n0.362361 0.628613 0.254078 Li\n0.492822 0.499652 0.003670 Mn\n0.334867 0.834378 0.832358 Mn\n0.833267 0.834442 0.833653 Mn\n0.167406 0.168931 0.661556 Mn\n0.170696 0.661994 0.663989 Mn\n0.499652 0.492822 0.503670 Mn\n0.834442 0.833267 0.333653 Mn\n0.834378 0.334867 0.332358 Mn\n0.661994 0.170696 0.163989 Mn\n0.168931 0.167406 0.161556 Mn\n0.499020 0.007338 0.001287 Fe\n0.706477 0.966473 0.583574 Fe\n0.007338 0.499020 0.501287 Fe\n0.966473 0.706477 0.083574 Fe\n0.747293 0.770190 0.003602 O\n0.271473 0.743398 0.001266 O\n0.575503 0.047018 0.846486 O\n0.578120 0.607760 0.847694 O\n0.095206 0.063860 0.814186 O\n0.091962 0.622889 0.816653 O\n0.390085 0.917224 0.661305 O\n0.924317 0.940868 0.666208 O\n0.406647 0.386378 0.655293 O\n0.956856 0.413798 0.661754 O\n0.224679 0.246405 0.513823 O\n0.257805 0.710251 0.512212 O\n0.770190 0.747293 0.503602 O\n0.743398 0.271473 0.501266 O\n0.047018 0.575503 0.346486 O\n0.607760 0.578120 0.347694 O\n0.622889 0.091962 0.316653 O\n0.063860 0.095206 0.314186 O\n0.917224 0.390085 0.161305 O\n0.940868 0.924317 0.166208 O\n0.386378 0.406647 0.155293 O\n0.413798 0.956856 0.161754 O\n0.710251 0.257805 0.012212 O\n0.246405 0.224679 0.013823 O\n",
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"formula_full": "Li4 Mn10 Fe4 O24",
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{
"id": "mp-531643",
"created_at": "2022-09-04T14:45:36.644366Z",
"structure_string": "Ti6 Fe18 O32\n1.0\n4.981412 0.016838 3.426021\n1.086908 7.849673 9.119117\n0.030675 0.013263 15.943534\nTi Fe O\n6 18 32\ndirect\n0.000000 0.625000 0.250000 Ti\n0.513603 0.366928 0.249089 Ti\n0.016090 0.370093 0.747308 Ti\n0.486397 0.883072 0.250911 Ti\n0.983910 0.879907 0.752692 Ti\n0.500000 0.625000 0.750000 Ti\n0.121884 0.027286 0.064562 Fe\n0.000000 0.125000 0.250000 Fe\n0.121189 0.529103 0.064251 Fe\n0.500000 0.125000 0.250000 Fe\n0.122320 0.277910 0.561748 Fe\n0.507714 0.000310 0.497307 Fe\n0.500000 0.625000 0.250000 Fe\n0.500000 0.125000 0.750000 Fe\n0.498981 0.496866 0.502527 Fe\n0.119229 0.779015 0.567275 Fe\n0.878116 0.222714 0.435438 Fe\n0.502261 0.372319 0.748852 Fe\n0.492286 0.249690 0.002693 Fe\n0.878811 0.720897 0.435749 Fe\n0.497739 0.877681 0.751148 Fe\n0.501019 0.753134 0.997473 Fe\n0.880771 0.470985 0.932725 Fe\n0.877680 0.972090 0.938252 Fe\n0.271166 0.050114 0.130813 O\n0.254311 0.299063 0.129978 O\n0.727773 0.051652 0.133709 O\n0.272227 0.198347 0.366291 O\n0.247226 0.558913 0.136580 O\n0.248539 0.446309 0.361174 O\n0.240426 0.795265 0.133901 O\n0.243872 0.043158 0.633343 O\n0.733904 0.317398 0.130391 O\n0.728834 0.199885 0.369187 O\n0.721366 0.555417 0.133201 O\n0.278634 0.694583 0.366799 O\n0.233295 0.318861 0.629465 O\n0.266096 0.932602 0.369609 O\n0.759574 0.454735 0.366099 O\n0.232312 0.201787 0.867525 O\n0.236728 0.548088 0.633898 O\n0.751461 0.803691 0.138826 O\n0.767688 0.048214 0.632475 O\n0.752774 0.691087 0.363420 O\n0.729030 0.312390 0.628307 O\n0.276779 0.446540 0.864976 O\n0.254671 0.805563 0.637714 O\n0.745689 0.950937 0.370022 O\n0.254207 0.691910 0.862804 O\n0.756128 0.206842 0.866657 O\n0.745793 0.558090 0.637196 O\n0.745329 0.444436 0.862286 O\n0.723221 0.803459 0.635024 O\n0.270970 0.937611 0.871693 O\n0.763272 0.701912 0.866102 O\n0.766705 0.931140 0.870535 O\n",
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],
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"updated_at": "2021-11-28T01:37:11.233000Z",
"spacegroup": 2
}
]
}