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{
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{
"id": "mp-1073493",
"created_at": "2022-09-04T14:39:06.717315Z",
"structure_string": "Mg8 Si16\n1.0\n6.223385 0.000000 0.000000\n-0.090206 6.861777 0.000000\n-0.271809 -0.050732 10.259640\nMg Si\n8 16\ndirect\n0.681324 0.891020 0.130395 Mg\n0.434025 0.130884 0.625854 Mg\n0.725386 0.453633 0.353299 Mg\n0.112601 0.327484 0.897888 Mg\n0.266542 0.529308 0.406677 Mg\n0.628341 0.444791 0.863494 Mg\n0.184676 0.976449 0.116027 Mg\n0.942573 0.242700 0.608828 Mg\n0.905397 0.273576 0.134911 Si\n0.621341 0.511754 0.604986 Si\n0.944156 0.819446 0.357345 Si\n0.299645 0.731162 0.883567 Si\n0.038746 0.161485 0.347556 Si\n0.439334 0.071519 0.904950 Si\n0.018699 0.609823 0.166962 Si\n0.761820 0.838695 0.637141 Si\n0.560590 0.841066 0.416319 Si\n0.927908 0.723465 0.935048 Si\n0.520425 0.271362 0.111245 Si\n0.256901 0.533404 0.677661 Si\n0.390784 0.600259 0.109169 Si\n0.132873 0.837826 0.575817 Si\n0.425702 0.153441 0.328019 Si\n0.799842 0.025288 0.837592 Si\n",
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"formula_full": "Mg8 Si16",
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"spacegroup": 1
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{
"id": "mp-1175084",
"created_at": "2022-09-04T14:39:06.649240Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.430538 2.635787 0.000000\n-1.430538 2.635787 0.000000\n0.000000 1.475457 29.534099\nLi Mn Co O\n7 2 3 12\ndirect\n0.321646 0.321646 0.912261 Li\n0.011162 0.011162 0.751799 Li\n0.669574 0.669574 0.585132 Li\n0.330241 0.330241 0.415162 Li\n0.001471 0.001471 0.250950 Li\n0.667776 0.667776 0.085036 Li\n0.668055 0.668055 0.832502 Li\n0.996547 0.996547 0.001332 Mn\n0.000821 0.000821 0.500146 Mn\n0.335873 0.335873 0.665787 Co\n0.666419 0.666419 0.332903 Co\n0.333141 0.333141 0.167501 Co\n0.651640 0.651640 0.965047 O\n0.332843 0.332843 0.788814 O\n0.985514 0.985514 0.628867 O\n0.641905 0.641905 0.460873 O\n0.312671 0.312671 0.296001 O\n0.001386 0.001386 0.129814 O\n0.000470 0.000470 0.875928 O\n0.678145 0.678145 0.699816 O\n0.359200 0.359200 0.539238 O\n0.020077 0.020077 0.369766 O\n0.664023 0.664023 0.205109 O\n0.349400 0.349400 0.040218 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 3.931033666826035,
"density_atomic": 0.10775757501058687,
"volume": 222.7221612739714,
"volume_molar": 5.588600856513653,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -154.84305491,
"energy_per_atom": -6.451793954583334,
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"updated_at": "2021-11-28T01:34:31.698000Z",
"spacegroup": 8
},
{
"id": "mp-573855",
"created_at": "2022-09-04T14:39:06.557416Z",
"structure_string": "La14 Ni6\n1.0\n5.054702 -8.755001 0.000000\n5.054702 8.755001 0.000000\n0.000000 0.000000 6.468251\nLa Ni\n14 6\ndirect\n0.461800 0.538200 0.319996 La\n0.333333 0.666667 0.780585 La\n0.873504 0.126496 0.492119 La\n0.747008 0.873504 0.992119 La\n0.873504 0.747008 0.492119 La\n0.076399 0.538200 0.319996 La\n0.126496 0.873504 0.992119 La\n0.538200 0.076399 0.819996 La\n0.923601 0.461800 0.819996 La\n0.666667 0.333333 0.280585 La\n0.461800 0.923601 0.319996 La\n0.252992 0.126496 0.492119 La\n0.538200 0.461800 0.819996 La\n0.126496 0.252992 0.992119 La\n0.374430 0.187215 0.051357 Ni\n0.187215 0.812785 0.551357 Ni\n0.812785 0.625570 0.051357 Ni\n0.187215 0.374430 0.551357 Ni\n0.812785 0.187215 0.051357 Ni\n0.625570 0.812785 0.551357 Ni\n",
"nsites": 20,
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"elements": [
"La",
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"chemical_system": "La-Ni",
"density": 6.662092409389634,
"density_atomic": 0.034935050775207005,
"volume": 572.4909383613596,
"volume_molar": 17.238105073182954,
"formula_full": "La14 Ni6",
"formula_reduced": "La7Ni3",
"formula_anonymous": "A3B7",
"energy": -108.3135858,
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"updated_at": "2021-11-28T01:34:31.962000Z",
"spacegroup": 186
},
{
"id": "mp-985581",
"created_at": "2022-09-04T14:39:06.731113Z",
"structure_string": "Sm1 Fe12\n1.0\n-4.504132 4.504132 2.170450\n4.504132 -4.504132 2.170450\n4.504132 4.504132 -2.170450\nSm Fe\n1 12\ndirect\n0.000000 0.000000 0.000000 Sm\n0.261389 0.500000 0.761389 Fe\n0.500000 0.261389 0.761389 Fe\n0.738611 0.500000 0.238611 Fe\n0.500000 0.738611 0.238611 Fe\n0.225097 0.225097 0.450194 Fe\n0.774903 0.225097 0.000000 Fe\n0.774903 0.774903 0.549806 Fe\n0.225097 0.774903 0.000000 Fe\n0.365529 0.000000 0.365529 Fe\n0.000000 0.365529 0.365529 Fe\n0.634471 0.000000 0.634471 Fe\n0.000000 0.634471 0.634471 Fe\n",
"nsites": 13,
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"elements": [
"Sm",
"Fe"
],
"chemical_system": "Fe-Sm",
"density": 7.7356299582266095,
"density_atomic": 0.07380934581274354,
"volume": 176.12945700645253,
"volume_molar": 8.159049092886347,
"formula_full": "Sm1 Fe12",
"formula_reduced": "SmFe12",
"formula_anonymous": "AB12",
"energy": -102.99398376,
"energy_per_atom": -7.922614135384616,
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"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.162000Z",
"spacegroup": 139
},
{
"id": "mp-20354",
"created_at": "2022-09-04T14:39:06.861225Z",
"structure_string": "Mg2 Mn2 Ge2\n1.0\n3.900794 0.000000 0.000000\n0.000000 3.900794 0.000000\n0.000000 0.000000 6.556196\nMg Mn Ge\n2 2 2\ndirect\n0.000000 0.500000 0.168037 Mg\n0.500000 0.000000 0.831963 Mg\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.261688 Ge\n0.000000 0.500000 0.738312 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Ge"
],
"chemical_system": "Ge-Mg-Mn",
"density": 5.056271995545813,
"density_atomic": 0.060144135947259376,
"volume": 99.76034912632917,
"volume_molar": 10.012847745091623,
"formula_full": "Mg2 Mn2 Ge2",
"formula_reduced": "MgMnGe",
"formula_anonymous": "ABC",
"energy": -31.97959429,
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"updated_at": "2021-11-28T01:34:31.576000Z",
"spacegroup": 129
},
{
"id": "mp-1094658",
"created_at": "2022-09-04T14:39:06.956016Z",
"structure_string": "Mg4 Ga2\n1.0\n1.539896 -7.982185 0.000000\n1.539896 7.982185 0.000000\n0.000000 0.000000 4.976444\nMg Ga\n4 2\ndirect\n0.444488 0.555512 0.250000 Mg\n0.776847 0.223153 0.250000 Mg\n0.223153 0.776847 0.750000 Mg\n0.555512 0.444488 0.750000 Mg\n0.111483 0.888517 0.250000 Ga\n0.888517 0.111483 0.750000 Ga\n",
"nsites": 6,
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"elements": [
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],
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"density": 3.212348621932206,
"density_atomic": 0.04904434666108287,
"volume": 122.33825931992797,
"volume_molar": 12.278970299299802,
"formula_full": "Mg4 Ga2",
"formula_reduced": "Mg2Ga",
"formula_anonymous": "AB2",
"energy": -12.69257788,
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"updated_at": "2021-11-28T01:34:31.134000Z",
"spacegroup": 63
},
{
"id": "mp-19051",
"created_at": "2022-09-04T14:39:06.645672Z",
"structure_string": "La2 Co2 O6\n1.0\n-0.009589 -0.032776 5.449068\n4.814321 -0.014134 2.631792\n1.568511 4.564393 2.611702\nLa Co O\n2 2 6\ndirect\n0.250470 0.749472 0.749743 La\n0.749530 0.250529 0.250256 La\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.310953 0.254078 0.679178 O\n0.689047 0.745922 0.320823 O\n0.183157 0.822044 0.252920 O\n0.816843 0.177956 0.747081 O\n0.744670 0.682475 0.822495 O\n0.255328 0.317525 0.177505 O\n",
"nsites": 10,
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"elements": [
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"density": 6.789355866819111,
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"volume": 120.25344564365179,
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"formula_full": "La2 Co2 O6",
"formula_reduced": "LaCoO3",
"formula_anonymous": "ABC3",
"energy": -79.79129366,
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"updated_at": "2021-11-28T01:34:42.612000Z",
"spacegroup": 167
},
{
"id": "mp-1207689",
"created_at": "2022-09-04T14:39:06.852288Z",
"structure_string": "Y4 Cl4 O8\n1.0\n3.596208 0.000000 0.000000\n0.000000 6.278051 0.000000\n0.000000 0.000000 11.896001\nY Cl O\n4 4 8\ndirect\n0.250000 0.752297 0.081416 Y\n0.750000 0.247703 0.918584 Y\n0.750000 0.252297 0.418584 Y\n0.250000 0.747703 0.581416 Y\n0.250000 0.096147 0.260587 Cl\n0.750000 0.903853 0.739413 Cl\n0.750000 0.596147 0.239413 Cl\n0.250000 0.403853 0.760587 Cl\n0.250000 0.403329 0.028633 O\n0.750000 0.596671 0.971367 O\n0.750000 0.903329 0.471367 O\n0.250000 0.096671 0.528633 O\n0.250000 0.509219 0.435673 O\n0.750000 0.490781 0.564327 O\n0.750000 0.009219 0.064327 O\n0.250000 0.990781 0.935673 O\n",
"nsites": 16,
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"density": 3.8668523462928004,
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"volume": 268.57812291248996,
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"formula_full": "Y4 Cl4 O8",
"formula_reduced": "YClO2",
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"energy": -106.99710089,
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"updated_at": "2021-11-28T01:34:29.885000Z",
"spacegroup": 62
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{
"id": "mp-772389",
"created_at": "2022-09-04T14:39:06.562747Z",
"structure_string": "Ba18 Rh16 O54\n1.0\n10.124570 0.000000 0.000000\n5.020373 8.794071 0.000000\n1.734244 2.810928 14.863492\nBa Rh O\n18 16 54\ndirect\n0.016458 0.749259 0.759980 Ba\n0.322169 0.985452 0.078050 Ba\n0.338832 0.686097 0.926799 Ba\n0.008391 0.347869 0.920581 Ba\n0.649007 0.953759 0.259129 Ba\n0.332063 0.583333 0.254832 Ba\n0.673572 0.804054 0.575190 Ba\n0.340580 0.465378 0.581271 Ba\n0.005671 0.125979 0.591408 Ba\n0.659329 0.530873 0.418908 Ba\n0.327231 0.201731 0.421084 Ba\n0.991378 0.870464 0.416547 Ba\n0.706011 0.373687 0.761758 Ba\n0.329462 0.064224 0.758849 Ba\n0.661234 0.309237 0.090041 Ba\n0.988566 0.652135 0.077359 Ba\n0.677721 0.018391 0.919368 Ba\n0.960242 0.264092 0.260713 Ba\n0.004980 0.998915 0.986984 Rh\n0.312870 0.913873 0.321058 Rh\n0.333826 0.832114 0.499727 Rh\n0.999652 0.501718 0.499019 Rh\n0.364497 0.743765 0.676509 Rh\n0.017829 0.429001 0.675450 Rh\n0.332602 0.333036 0.999731 Rh\n0.666180 0.669971 0.998854 Rh\n0.685971 0.708043 0.818629 Rh\n0.353538 0.373002 0.820528 Rh\n0.987962 0.954120 0.173976 Rh\n0.305154 0.294239 0.177000 Rh\n0.647033 0.636152 0.176085 Rh\n0.979931 0.579752 0.320136 Rh\n0.663832 0.172544 0.488418 Rh\n0.678287 0.090052 0.674611 Rh\n0.007030 0.852551 0.925995 O\n0.224363 0.855692 0.762967 O\n0.136797 0.944118 0.254988 O\n0.009127 0.620437 0.586522 O\n0.346926 0.939179 0.595267 O\n0.194918 0.788509 0.595719 O\n0.148116 0.822823 0.086781 O\n0.523887 0.840264 0.899782 O\n0.194520 0.508418 0.901076 O\n0.472995 0.877049 0.404044 O\n0.143741 0.538619 0.403647 O\n0.325449 0.722495 0.403846 O\n0.699484 0.882048 0.735370 O\n0.206175 0.387465 0.736167 O\n0.023273 0.244086 0.744874 O\n0.554740 0.698690 0.734269 O\n0.386974 0.536764 0.737093 O\n0.460847 0.800451 0.229535 O\n0.120172 0.461020 0.228726 O\n0.820400 0.986308 0.576822 O\n0.500181 0.642919 0.570894 O\n0.159060 0.312544 0.577897 O\n0.166309 0.315814 0.077727 O\n0.848122 0.974790 0.082446 O\n0.657968 0.809365 0.077392 O\n0.323975 0.465209 0.085030 O\n0.506251 0.648372 0.083983 O\n0.339100 0.202456 0.913234 O\n0.824932 0.692562 0.912416 O\n0.675685 0.536214 0.912786 O\n0.495467 0.351216 0.914092 O\n0.172489 0.016123 0.926778 O\n0.171288 0.018760 0.421929 O\n0.841272 0.689170 0.419342 O\n0.498061 0.360007 0.431799 O\n0.525330 0.201118 0.764427 O\n0.881606 0.548293 0.767517 O\n0.783277 0.636262 0.260956 O\n0.973773 0.776890 0.254244 O\n0.449237 0.277050 0.255928 O\n0.277052 0.128731 0.261339 O\n0.638879 0.463974 0.253902 O\n0.668239 0.277757 0.592808 O\n0.519488 0.129802 0.584483 O\n0.856406 0.464230 0.593558 O\n0.808140 0.498551 0.097170 O\n0.470395 0.158851 0.098412 O\n0.844061 0.180337 0.923678 O\n0.988148 0.392743 0.403569 O\n0.661315 0.035434 0.421229 O\n0.824363 0.200065 0.426554 O\n0.843788 0.062437 0.740863 O\n0.820066 0.101540 0.235729 O\n0.997500 0.124391 0.082355 O\n",
"nsites": 88,
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"elements": [
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"density": 6.251657674857963,
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"volume": 1323.3886594941107,
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"formula_full": "Ba18 Rh16 O54",
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"energy": -595.4292286799999,
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"spacegroup": 1
},
{
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"structure_string": "Li4 Fe3 Cu2 Sn3 O16\n1.0\n6.132694 0.009000 0.007632\n-3.058552 5.297499 0.000009\n0.012386 0.007170 9.680245\nLi Fe Cu Sn O\n4 3 2 3 16\ndirect\n0.339727 0.669881 0.889414 Li\n0.979959 0.989978 0.992584 Li\n0.985292 0.992668 0.500094 Li\n0.668654 0.334355 0.395736 Li\n0.663787 0.831908 0.212988 Fe\n0.831722 0.661719 0.712540 Fe\n0.831723 0.170030 0.712544 Fe\n0.338943 0.669475 0.489483 Cu\n0.675098 0.337577 0.984603 Cu\n0.171045 0.831715 0.213358 Sn\n0.171039 0.339335 0.213353 Sn\n0.342467 0.171247 0.712754 Sn\n0.159257 0.830892 0.599438 O\n0.035778 0.517891 0.345393 O\n0.341197 0.670607 0.096415 O\n0.993611 0.996812 0.315842 O\n0.991738 0.995859 0.808427 O\n0.159251 0.328383 0.599445 O\n0.486205 0.960681 0.344080 O\n0.486203 0.525538 0.344074 O\n0.322815 0.161415 0.094037 O\n0.668524 0.834288 0.607037 O\n0.528671 0.486602 0.843215 O\n0.528670 0.042090 0.843207 O\n0.678873 0.339482 0.600406 O\n0.830977 0.671428 0.100368 O\n0.957796 0.478890 0.836641 O\n0.830975 0.159556 0.100361 O\n",
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"density_atomic": 0.08895750725871508,
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"volume_molar": 6.7696824535402165,
"formula_full": "Li4 Fe3 Cu2 Sn3 O16",
"formula_reduced": "Li4Fe3Cu2Sn3O16",
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"spacegroup": 8
},
{
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"structure_string": "Y1 Ho1 C4\n1.0\n2.590801 -3.100822 0.000000\n2.590801 3.100822 0.000000\n0.000000 0.000000 5.181218\nY Ho C\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Ho\n0.604837 0.395163 0.000000 C\n0.105169 0.894831 0.500000 C\n0.894831 0.105169 0.500000 C\n0.395163 0.604837 0.000000 C\n",
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"elements": [
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"volume": 83.24779785068272,
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"formula_full": "Y1 Ho1 C4",
"formula_reduced": "YHoC4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:34:44.285000Z",
"spacegroup": 65
},
{
"id": "mp-1223348",
"created_at": "2022-09-04T14:39:07.010978Z",
"structure_string": "La10 Fe8 Ni2 O30\n1.0\n2.777192 4.866141 0.000000\n-2.777192 4.866141 0.000000\n0.000000 3.204502 22.959062\nLa Fe Ni O\n10 8 2 30\ndirect\n0.746805 0.746805 0.748645 La\n0.945089 0.945089 0.153273 La\n0.345583 0.345583 0.951755 La\n0.147180 0.147180 0.551283 La\n0.545795 0.545795 0.355023 La\n0.454205 0.454205 0.644977 La\n0.654417 0.654417 0.048245 La\n0.054911 0.054911 0.846727 La\n0.852820 0.852820 0.448717 La\n0.253195 0.253195 0.251355 La\n0.599670 0.599670 0.200892 Fe\n0.000000 0.000000 0.000000 Fe\n0.400330 0.400330 0.799108 Fe\n0.500000 0.500000 0.500000 Fe\n0.899933 0.899933 0.301299 Fe\n0.299601 0.299601 0.100784 Fe\n0.700399 0.700399 0.899216 Fe\n0.100067 0.100067 0.698701 Fe\n0.799828 0.799828 0.599718 Ni\n0.200172 0.200172 0.400282 Ni\n0.279225 0.781445 0.760112 O\n0.479956 0.979428 0.160339 O\n0.879817 0.381346 0.960215 O\n0.679533 0.180151 0.558481 O\n0.080113 0.580151 0.359027 O\n0.419849 0.919887 0.640973 O\n0.618654 0.120183 0.039785 O\n0.020572 0.520044 0.839661 O\n0.819849 0.320467 0.441519 O\n0.218555 0.720775 0.239888 O\n0.919887 0.419849 0.640973 O\n0.120183 0.618654 0.039785 O\n0.520044 0.020572 0.839661 O\n0.320467 0.819849 0.441519 O\n0.720775 0.218555 0.239888 O\n0.781445 0.279225 0.760112 O\n0.979428 0.479956 0.160339 O\n0.381346 0.879817 0.960215 O\n0.180151 0.679533 0.558481 O\n0.580151 0.080113 0.359027 O\n0.680029 0.680029 0.532111 O\n0.081888 0.081888 0.332194 O\n0.486056 0.486056 0.132142 O\n0.886805 0.886805 0.931665 O\n0.286569 0.286569 0.731842 O\n0.319971 0.319971 0.467889 O\n0.713431 0.713431 0.268158 O\n0.113195 0.113195 0.068335 O\n0.513944 0.513944 0.867858 O\n0.918112 0.918112 0.667806 O\n",
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"elements": [
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],
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"density": 6.511022998309595,
"density_atomic": 0.08057406480228034,
"volume": 620.5470720968882,
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"formula_full": "La10 Fe8 Ni2 O30",
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"updated_at": "2021-11-28T01:34:25.122000Z",
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}
]
}