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{
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{
"id": "mp-1517190",
"created_at": "2022-09-04T14:39:06.631256Z",
"structure_string": "Eu2 Y1 Sb1 O6\n1.0\n-0.000000 -4.193838 -4.193838\n4.193838 0.000000 -4.193838\n4.193838 -4.193838 -0.000000\nEu Y Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000000 -0.000000 Sb\n0.762818 0.237182 0.237182 O\n0.237182 0.762818 0.762818 O\n0.762818 0.237182 0.762818 O\n0.237182 0.762818 0.237182 O\n0.762818 0.762818 0.237182 O\n0.237182 0.237182 0.762818 O\n",
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{
"id": "mp-706252",
"created_at": "2022-09-04T14:48:31.718071Z",
"structure_string": "Li8 Fe40 O64\n1.0\n8.414081 -0.004909 -0.017322\n-0.004942 8.376634 -0.015388\n-0.033808 -0.029779 16.765603\nLi Fe O\n8 40 64\ndirect\n0.127107 0.622543 0.062820 Li\n0.122800 0.630441 0.564794 Li\n0.124449 0.871190 0.684456 Li\n0.132134 0.122189 0.316076 Li\n0.368794 0.123349 0.436287 Li\n0.372981 0.124608 0.934871 Li\n0.623705 0.627092 0.313924 Li\n0.621944 0.624796 0.811843 Li\n0.006789 0.506791 0.254218 Fe\n0.004236 0.498732 0.749605 Fe\n0.126074 0.371345 0.439246 Fe\n0.126767 0.871527 0.189932 Fe\n0.129685 0.373899 0.936268 Fe\n0.127090 0.125830 0.811666 Fe\n0.246127 0.742148 0.373704 Fe\n0.248526 0.744671 0.873279 Fe\n0.249031 0.250053 0.125318 Fe\n0.247126 0.246978 0.624454 Fe\n0.368030 0.871841 0.058993 Fe\n0.364740 0.877904 0.561301 Fe\n0.374234 0.624407 0.188184 Fe\n0.372429 0.626923 0.688573 Fe\n0.376998 0.370673 0.318187 Fe\n0.376984 0.372977 0.812600 Fe\n0.494680 0.506556 0.998541 Fe\n0.504492 0.504348 0.501497 Fe\n0.502790 0.003015 0.252324 Fe\n0.500411 0.006497 0.750890 Fe\n0.621983 0.873597 0.935361 Fe\n0.620937 0.877066 0.435570 Fe\n0.619160 0.127275 0.059345 Fe\n0.626129 0.127367 0.563399 Fe\n0.623572 0.382275 0.191126 Fe\n0.626758 0.373966 0.688037 Fe\n0.744614 0.745649 0.124244 Fe\n0.747945 0.745741 0.625050 Fe\n0.746796 0.243204 0.376528 Fe\n0.746349 0.245284 0.872003 Fe\n0.874767 0.625807 0.936263 Fe\n0.874965 0.622266 0.438039 Fe\n0.882648 0.377958 0.062361 Fe\n0.873166 0.374820 0.563432 Fe\n0.875198 0.873581 0.313179 Fe\n0.876263 0.872230 0.807971 Fe\n0.879236 0.124933 0.192580 Fe\n0.876767 0.125877 0.686305 Fe\n0.003792 0.007170 0.499364 Fe\n0.003006 0.005391 0.997756 Fe\n0.113592 0.606520 0.438043 O\n0.115063 0.608205 0.937093 O\n0.131659 0.875086 0.064994 O\n0.133487 0.880578 0.562613 O\n0.118847 0.371856 0.053790 O\n0.106711 0.368441 0.557351 O\n0.108210 0.874497 0.309300 O\n0.141972 0.631345 0.186464 O\n0.134116 0.622488 0.687926 O\n0.115615 0.892842 0.815734 O\n0.125461 0.144205 0.436912 O\n0.124627 0.140461 0.929553 O\n0.115008 0.114815 0.187725 O\n0.106810 0.133436 0.694806 O\n0.133408 0.373840 0.318680 O\n0.139241 0.362517 0.818108 O\n0.375426 0.633789 0.071599 O\n0.374403 0.633300 0.568185 O\n0.383974 0.873249 0.440139 O\n0.388473 0.869851 0.940683 O\n0.367699 0.862420 0.184688 O\n0.379415 0.866840 0.685512 O\n0.384459 0.115225 0.062884 O\n0.378928 0.379988 0.432891 O\n0.394892 0.119935 0.565595 O\n0.362952 0.378157 0.930126 O\n0.375116 0.615376 0.303991 O\n0.376757 0.605661 0.809359 O\n0.377767 0.138771 0.310942 O\n0.359803 0.140406 0.810334 O\n0.381262 0.387370 0.190622 O\n0.390697 0.376988 0.692856 O\n0.616945 0.882038 0.055343 O\n0.622014 0.892159 0.559624 O\n0.634232 0.639243 0.937825 O\n0.638609 0.635717 0.438007 O\n0.624544 0.110578 0.939779 O\n0.629297 0.115726 0.447721 O\n0.610159 0.616473 0.186530 O\n0.620485 0.605628 0.688211 O\n0.642589 0.876554 0.316459 O\n0.633885 0.882368 0.819915 O\n0.631641 0.368862 0.065147 O\n0.637117 0.363638 0.569867 O\n0.619082 0.374850 0.307972 O\n0.611673 0.367647 0.805177 O\n0.635409 0.136246 0.181853 O\n0.640323 0.137874 0.681930 O\n0.872527 0.867004 0.431154 O\n0.861211 0.869049 0.933820 O\n0.875285 0.614382 0.058625 O\n0.873594 0.607156 0.559762 O\n0.871703 0.640127 0.315876 O\n0.874660 0.634206 0.815955 O\n0.865088 0.133664 0.066239 O\n0.862096 0.139571 0.568942 O\n0.884773 0.379494 0.939152 O\n0.867962 0.382080 0.444240 O\n0.880764 0.878157 0.192866 O\n0.869424 0.893223 0.690515 O\n0.868620 0.371060 0.184474 O\n0.863133 0.361553 0.682355 O\n0.871419 0.109876 0.308231 O\n0.888684 0.120561 0.805172 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.6560373902083905,
"density_atomic": 0.09478202588819733,
"volume": 1181.6586420310598,
"volume_molar": 6.353673814804905,
"formula_full": "Li8 Fe40 O64",
"formula_reduced": "LiFe5O8",
"formula_anonymous": "AB5C8",
"energy": -858.47511694,
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"updated_at": "2021-11-28T01:39:57.241000Z",
"spacegroup": 1
},
{
"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,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -154.84305491,
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},
{
"id": "mp-759316",
"created_at": "2022-09-04T14:48:31.722593Z",
"structure_string": "Li2 Mn4 O6 F2\n1.0\n5.141345 -3.073302 0.000000\n5.141345 3.073302 0.000000\n3.304241 0.000000 4.996059\nLi Mn O F\n2 4 6 2\ndirect\n0.106275 0.106275 0.106275 Li\n0.893725 0.893725 0.893725 Li\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.742027 0.742027 0.304912 O\n0.742027 0.304912 0.742027 O\n0.304912 0.742027 0.742027 O\n0.695088 0.257973 0.257973 O\n0.257973 0.257973 0.695088 O\n0.257973 0.695088 0.257973 O\n0.762596 0.762596 0.762596 F\n0.237404 0.237404 0.237404 F\n",
"nsites": 14,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.8664946547272474,
"density_atomic": 0.08867240662471612,
"volume": 157.88451597182328,
"volume_molar": 6.791448421477057,
"formula_full": "Li2 Mn4 O6 F2",
"formula_reduced": "LiMn2O3F",
"formula_anonymous": "ABC2D3",
"energy": -106.10955236,
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"spacegroup": 166
},
{
"id": "mp-1204932",
"created_at": "2022-09-04T14:39:06.619507Z",
"structure_string": "Ca4 B12 O48\n1.0\n12.823947 0.000000 0.000000\n0.000000 8.589616 0.000000\n0.000000 5.772163 9.527063\nCa B O\n4 12 48\ndirect\n0.356874 0.140739 0.469994 Ca\n0.856874 0.859261 0.030006 Ca\n0.643126 0.859261 0.530006 Ca\n0.143126 0.140739 0.969994 Ca\n0.395187 0.793936 0.436847 B\n0.895187 0.206064 0.063153 B\n0.604813 0.206064 0.563153 B\n0.104813 0.793936 0.936847 B\n0.071508 0.009248 0.275886 B\n0.571508 0.990752 0.224114 B\n0.928492 0.990752 0.724114 B\n0.428492 0.009248 0.775886 B\n0.934095 0.215215 0.281529 B\n0.434095 0.784785 0.218471 B\n0.065905 0.784785 0.718471 B\n0.565905 0.215215 0.781529 B\n0.326213 0.876317 0.478104 O\n0.826213 0.123683 0.021896 O\n0.673787 0.123683 0.521896 O\n0.173787 0.876317 0.978104 O\n0.015076 0.824536 0.330527 O\n0.515076 0.175464 0.169473 O\n0.984924 0.175464 0.669473 O\n0.484924 0.824536 0.830527 O\n0.374357 0.757010 0.331090 O\n0.874357 0.242990 0.168910 O\n0.625643 0.242990 0.668910 O\n0.125643 0.757010 0.831090 O\n0.165497 0.341865 0.421626 O\n0.665497 0.658135 0.078374 O\n0.834503 0.658135 0.578374 O\n0.334503 0.341865 0.921626 O\n0.020563 0.102378 0.328828 O\n0.520563 0.897622 0.171172 O\n0.979437 0.897622 0.671172 O\n0.479437 0.102378 0.828828 O\n0.905869 0.300493 0.350395 O\n0.405869 0.699507 0.149605 O\n0.094131 0.699507 0.649605 O\n0.594131 0.300493 0.850395 O\n0.470911 0.178051 0.276095 O\n0.970911 0.821949 0.223905 O\n0.529089 0.821949 0.723905 O\n0.029089 0.178051 0.776095 O\n0.702789 0.577860 0.394428 O\n0.202789 0.422140 0.105572 O\n0.297211 0.422140 0.605572 O\n0.797211 0.577860 0.894428 O\n0.782549 0.611861 0.323564 O\n0.282549 0.388139 0.176436 O\n0.217451 0.388139 0.676436 O\n0.717451 0.611861 0.823564 O\n0.651971 0.951923 0.304757 O\n0.151971 0.048077 0.195243 O\n0.348029 0.048077 0.695243 O\n0.848029 0.951923 0.804757 O\n0.512803 0.246516 0.493306 O\n0.012803 0.753484 0.006694 O\n0.487197 0.753484 0.506694 O\n0.987197 0.246516 0.993306 O\n0.139605 0.502856 0.346912 O\n0.639605 0.497144 0.153088 O\n0.860395 0.497144 0.653088 O\n0.360395 0.502856 0.846912 O\n",
"nsites": 64,
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"elements": [
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],
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"volume": 1049.4324778705327,
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"formula_full": "Ca4 B12 O48",
"formula_reduced": "Ca(BO4)3",
"formula_anonymous": "AB3C12",
"energy": -411.31438136,
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"updated_at": "2021-11-28T01:34:31.239000Z",
"spacegroup": 14
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{
"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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"O"
],
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"density": 6.789355866819111,
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"volume": 120.25344564365179,
"volume_molar": 7.241831765410799,
"formula_full": "La2 Co2 O6",
"formula_reduced": "LaCoO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:34:42.612000Z",
"spacegroup": 167
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{
"id": "mp-1333042",
"created_at": "2022-09-04T14:48:31.736557Z",
"structure_string": "Mg4 Cu2 W2 O12\n1.0\n5.175746 0.000000 0.000000\n0.000000 5.001219 0.000000\n0.000000 4.851618 8.527565\nMg Cu W O\n4 2 2 12\ndirect\n0.051994 0.294410 0.732203 Mg\n0.551994 0.705590 0.767797 Mg\n0.948006 0.705590 0.267797 Mg\n0.448006 0.294410 0.232203 Mg\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.289708 0.700777 0.608877 O\n0.789708 0.299223 0.891123 O\n0.710292 0.299223 0.391123 O\n0.210292 0.700777 0.108877 O\n0.200873 0.361301 0.447653 O\n0.700873 0.638699 0.052347 O\n0.799127 0.638699 0.552347 O\n0.299127 0.361301 0.947653 O\n0.392559 0.038479 0.802759 O\n0.892559 0.961521 0.697241 O\n0.107441 0.038479 0.302759 O\n0.607441 0.961521 0.197241 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Mg4 Cu2 W2 O12",
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},
{
"id": "mp-1096196",
"created_at": "2022-09-04T14:48:26.523451Z",
"structure_string": "Nb2 Cr1 Os1\n1.0\n-5.039147 5.313565 7.843866\n5.039147 -5.313565 7.843866\n5.039147 5.313565 -7.843866\nNb Cr Os\n2 1 1\ndirect\n0.000000 0.271400 0.271400 Nb\n0.000000 0.728600 0.728600 Nb\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Os\n",
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