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{
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"results": [
{
"id": "mp-756535",
"created_at": "2022-09-04T14:43:20.883888Z",
"structure_string": "Li2 Fe2 F8\n1.0\n2.910472 -4.326927 0.000000\n2.910472 4.326927 0.000000\n0.000000 0.000000 6.431420\nLi Fe F\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.352878 0.647122 0.750000 Fe\n0.647122 0.352878 0.250000 Fe\n0.226327 0.261250 0.750000 F\n0.261250 0.226327 0.250000 F\n0.228990 0.771010 0.519577 F\n0.771010 0.228990 0.019577 F\n0.771010 0.228990 0.480423 F\n0.228990 0.771010 0.980423 F\n0.773673 0.738750 0.250000 F\n0.738750 0.773673 0.750000 F\n",
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{
"id": "mp-1212375",
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"structure_string": "Gd1 Ga3 B4 O12\n1.0\n3.740866 -4.784122 0.000000\n3.740866 4.784122 0.000000\n-2.377456 0.000000 5.588346\nGd Ga B O\n1 3 4 12\ndirect\n0.500000 0.500000 0.500000 Gd\n0.048896 0.951104 0.500000 Ga\n0.951104 0.500000 0.048896 Ga\n0.500000 0.048896 0.951104 Ga\n0.448695 0.551305 0.000000 B\n0.551305 0.000000 0.448695 B\n0.000000 0.448695 0.551305 B\n0.000000 0.000000 0.000000 B\n0.290389 0.524722 0.127775 O\n0.524722 0.127775 0.290389 O\n0.709611 0.872225 0.475278 O\n0.127775 0.290389 0.524722 O\n0.475278 0.709611 0.872225 O\n0.872225 0.475278 0.709611 O\n0.855025 0.144975 0.000000 O\n0.144975 0.000000 0.855025 O\n0.000000 0.855025 0.144975 O\n0.593573 0.406427 0.000000 O\n0.406427 0.000000 0.593573 O\n0.000000 0.593573 0.406427 O\n",
"nsites": 20,
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"formula_full": "Gd1 Ga3 B4 O12",
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"spacegroup": 155
},
{
"id": "mp-780325",
"created_at": "2022-09-04T14:43:21.849437Z",
"structure_string": "Li4 Mn4 Si4 O16\n1.0\n2.771665 4.058171 0.000008\n-8.313706 4.057292 -0.000016\n0.000014 0.000004 6.325117\nLi Mn Si O\n4 4 4 16\ndirect\n0.490011 0.163327 0.749999 Li\n0.990012 0.663324 0.749999 Li\n0.009989 0.336677 0.249999 Li\n0.509990 0.836677 0.250000 Li\n0.500030 0.500001 0.000001 Mn\n0.499971 0.499989 0.499992 Mn\n0.999977 0.000022 0.999989 Mn\n0.000028 0.999971 0.500007 Mn\n0.519145 0.173084 0.250001 Si\n0.019143 0.673081 0.250008 Si\n0.980858 0.326920 0.750008 Si\n0.480857 0.826913 0.750002 Si\n0.672655 0.382575 0.749998 O\n0.172658 0.882575 0.750001 O\n0.589734 0.355158 0.250000 O\n0.089726 0.855160 0.250000 O\n0.910274 0.144842 0.749999 O\n0.410267 0.644847 0.750000 O\n0.827346 0.117425 0.250000 O\n0.327342 0.617430 0.249998 O\n0.348966 0.116317 0.036506 O\n0.848986 0.616320 0.036507 O\n0.348964 0.116317 0.463493 O\n0.848956 0.616311 0.463492 O\n0.151012 0.383682 0.536507 O\n0.651031 0.883682 0.536510 O\n0.151037 0.383691 0.963489 O\n0.651032 0.883683 0.963493 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Li-Mn-O-Si",
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"volume": 284.52839786912256,
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"formula_full": "Li4 Mn4 Si4 O16",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy": -218.3453568,
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"spacegroup": 63
},
{
"id": "mp-759717",
"created_at": "2022-09-04T14:43:16.163359Z",
"structure_string": "Li8 Cu12 F32\n1.0\n8.531903 0.000000 0.000000\n0.000000 8.531903 0.000000\n0.000000 0.000000 8.531903\nLi Cu F\n8 12 32\ndirect\n0.007101 0.492899 0.507101 Li\n0.242899 0.742899 0.757101 Li\n0.257101 0.257101 0.257101 Li\n0.492899 0.507101 0.007101 Li\n0.507101 0.007101 0.492899 Li\n0.742899 0.757101 0.242899 Li\n0.757101 0.242899 0.742899 Li\n0.992899 0.992899 0.992899 Li\n0.109591 0.625000 0.140409 Cu\n0.125000 0.359591 0.890409 Cu\n0.140409 0.109591 0.625000 Cu\n0.359591 0.890409 0.125000 Cu\n0.375000 0.640409 0.390409 Cu\n0.390409 0.375000 0.640409 Cu\n0.609591 0.875000 0.859591 Cu\n0.625000 0.140409 0.109591 Cu\n0.640409 0.390409 0.375000 Cu\n0.859591 0.609591 0.875000 Cu\n0.875000 0.859591 0.609591 Cu\n0.890409 0.125000 0.359591 Cu\n0.105538 0.873769 0.631456 F\n0.111988 0.611988 0.888012 F\n0.118544 0.123769 0.855538 F\n0.126231 0.131456 0.394462 F\n0.123769 0.855538 0.118544 F\n0.131456 0.394462 0.126231 F\n0.138012 0.361988 0.638012 F\n0.144462 0.618544 0.376231 F\n0.355538 0.381456 0.876231 F\n0.361988 0.638012 0.138012 F\n0.368544 0.605538 0.626231 F\n0.376231 0.144462 0.618544 F\n0.373769 0.868544 0.894462 F\n0.381456 0.876231 0.355538 F\n0.388012 0.388012 0.388012 F\n0.394462 0.126231 0.131456 F\n0.605538 0.626231 0.368544 F\n0.611988 0.888012 0.111988 F\n0.618544 0.376231 0.144462 F\n0.626231 0.368544 0.605538 F\n0.623769 0.644462 0.881456 F\n0.631456 0.105538 0.873769 F\n0.638012 0.138012 0.361988 F\n0.644462 0.881456 0.623769 F\n0.855538 0.118544 0.123769 F\n0.861988 0.861988 0.861988 F\n0.868544 0.894462 0.373769 F\n0.876231 0.355538 0.381456 F\n0.873769 0.631456 0.105538 F\n0.881456 0.623769 0.644462 F\n0.888012 0.111988 0.611988 F\n0.894462 0.373769 0.868544 F\n",
"nsites": 52,
"nelements": 3,
"elements": [
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"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.812762007144541,
"density_atomic": 0.08372701646903506,
"volume": 621.0659616568479,
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"formula_full": "Li8 Cu12 F32",
"formula_reduced": "Li2Cu3F8",
"formula_anonymous": "A2B3C8",
"energy": -239.59319484,
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"updated_at": "2021-11-28T01:36:13.544000Z",
"spacegroup": 212
},
{
"id": "mp-38676",
"created_at": "2022-09-04T14:43:21.852359Z",
"structure_string": "Li11 Ni12 O24\n1.0\n4.369949 6.269063 0.000000\n-4.369949 6.269063 0.000000\n0.000000 6.138776 7.575524\nLi Ni O\n11 12 24\ndirect\n0.749182 0.749182 0.749721 Li\n0.918505 0.592120 0.246108 Li\n0.500000 0.500000 0.500000 Li\n0.674268 0.325732 0.000000 Li\n0.250818 0.250818 0.250279 Li\n0.830456 0.169544 0.500000 Li\n0.407880 0.081495 0.753892 Li\n0.592120 0.918505 0.246108 Li\n0.169544 0.830456 0.500000 Li\n0.325732 0.674268 0.000000 Li\n0.081495 0.407880 0.753892 Li\n0.875287 0.875287 0.376411 Ni\n0.623436 0.623436 0.127913 Ni\n0.789328 0.458014 0.624527 Ni\n0.376564 0.376564 0.872087 Ni\n0.959456 0.292528 0.123601 Ni\n0.541986 0.210672 0.375473 Ni\n0.124713 0.124713 0.623589 Ni\n0.707472 0.040544 0.876399 Ni\n0.292528 0.959456 0.123601 Ni\n0.458014 0.789328 0.624527 Ni\n0.040544 0.707472 0.876399 Ni\n0.210672 0.541986 0.375473 Ni\n0.930202 0.930202 0.708076 O\n0.681936 0.681936 0.459454 O\n0.860245 0.523291 0.949513 O\n0.446691 0.446691 0.190251 O\n0.973035 0.631103 0.563281 O\n0.609533 0.279132 0.691603 O\n0.203204 0.203204 0.933650 O\n0.720868 0.390467 0.308397 O\n0.763571 0.122159 0.202680 O\n0.368897 0.026965 0.436719 O\n0.877841 0.236429 0.797320 O\n0.476709 0.139755 0.050487 O\n0.523291 0.860245 0.949513 O\n0.122159 0.763571 0.202680 O\n0.631103 0.973035 0.563281 O\n0.236429 0.877841 0.797320 O\n0.279132 0.609533 0.691603 O\n0.796796 0.796796 0.066350 O\n0.390467 0.720868 0.308397 O\n0.026965 0.368897 0.436719 O\n0.553309 0.553309 0.809749 O\n0.139755 0.476709 0.050487 O\n0.318064 0.318064 0.540546 O\n0.069798 0.069798 0.291924 O\n",
"nsites": 47,
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"elements": [
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"density": 4.6593529629044355,
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"volume": 415.070317123869,
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"formula_full": "Li11 Ni12 O24",
"formula_reduced": "Li11(NiO2)12",
"formula_anonymous": "A11B12C24",
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"updated_at": "2021-11-28T01:36:16.019000Z",
"spacegroup": 12
},
{
"id": "mp-1374220",
"created_at": "2022-09-04T14:43:15.943522Z",
"structure_string": "Li8 Cr2 O10\n1.0\n4.994582 0.000000 0.000000\n-1.084759 4.999560 0.000000\n-1.691846 -2.544036 6.921397\nLi Cr O\n8 2 10\ndirect\n0.880665 0.482438 0.706407 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.304544 0.488025 0.903538 Li\n0.292684 0.992849 0.389797 Li\n0.707316 0.007151 0.610203 Li\n0.695456 0.511975 0.096462 Li\n0.119335 0.517562 0.293593 Li\n0.873836 0.031797 0.218317 Cr\n0.126164 0.968203 0.781683 Cr\n0.897774 0.219674 0.977653 O\n0.539152 0.768483 0.245530 O\n0.905090 0.767901 0.413226 O\n0.285838 0.771303 0.659923 O\n0.744955 0.769276 0.841933 O\n0.255045 0.230724 0.158067 O\n0.714162 0.228697 0.340077 O\n0.094910 0.232099 0.586774 O\n0.460848 0.231517 0.754470 O\n0.102226 0.780326 0.022347 O\n",
"nsites": 20,
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"formula_full": "Li8 Cr2 O10",
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"formula_anonymous": "AB4C5",
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"spacegroup": 2
},
{
"id": "mp-1233581",
"created_at": "2022-09-04T14:43:20.841138Z",
"structure_string": "Ca1 Sm4 Ti2 Mn2 O12\n1.0\n5.899187 0.412327 0.127227\n0.463072 6.222578 0.011848\n0.224245 0.015762 7.645553\nCa Sm Ti Mn O\n1 4 2 2 12\ndirect\n0.389562 0.297769 0.155143 Ca\n0.982762 0.924434 0.751660 Sm\n0.560915 0.435552 0.740978 Sm\n0.962626 0.075714 0.251548 Sm\n0.651272 0.635808 0.301448 Sm\n0.465079 0.021770 0.513812 Ti\n0.990756 0.497099 0.986371 Ti\n0.117050 0.494267 0.514988 Mn\n0.454366 0.895716 0.966969 Mn\n0.899007 0.561925 0.733807 O\n0.595072 0.061920 0.751454 O\n0.037179 0.446448 0.260832 O\n0.385204 0.952618 0.250493 O\n0.811016 0.861636 0.458932 O\n0.715382 0.370827 0.036599 O\n0.148761 0.151340 0.545905 O\n0.286729 0.617990 0.942557 O\n0.153498 0.149054 0.964065 O\n0.358186 0.708643 0.568523 O\n0.816722 0.814578 0.050499 O\n0.593855 0.295726 0.420082 O\n",
"nsites": 21,
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"elements": [
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"Ti",
"Mn",
"O"
],
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"density": 6.1841987241154746,
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"volume": 279.01768842526315,
"volume_molar": 8.001351401079798,
"formula_full": "Ca1 Sm4 Ti2 Mn2 O12",
"formula_reduced": "CaSm4Ti2Mn2O12",
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"energy": -180.49128981,
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"spacegroup": 1
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{
"id": "mp-11798",
"created_at": "2022-09-04T14:43:15.947699Z",
"structure_string": "Fe3 Pt1\n1.0\n3.826708 0.000000 0.000000\n0.000000 3.826708 0.000000\n0.000000 0.000000 3.593290\nFe Pt\n3 1\ndirect\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 4,
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"formula_full": "Fe3 Pt1",
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"spacegroup": 123
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{
"id": "mp-754180",
"created_at": "2022-09-04T14:43:15.952633Z",
"structure_string": "Li6 Ti4 Co2 O12\n1.0\n-0.000035 -3.090667 5.052797\n6.061992 -2.733296 0.064122\n3.604080 5.678539 0.001553\nLi Ti Co O\n6 4 2 12\ndirect\n0.750019 0.333267 0.166681 Li\n0.250018 0.333268 0.166677 Li\n0.744346 0.009825 0.493594 Li\n0.244346 0.009823 0.493595 Li\n0.755674 0.656832 0.839748 Li\n0.255674 0.656829 0.839748 Li\n0.983415 0.027088 0.980380 Ti\n0.483417 0.027088 0.980380 Ti\n0.516557 0.639592 0.352935 Ti\n0.016559 0.639592 0.352934 Ti\n0.499997 0.333352 0.666672 Co\n0.999997 0.333353 0.666672 Co\n0.639771 0.987599 0.773385 O\n0.139775 0.987604 0.773398 O\n0.860197 0.679063 0.559929 O\n0.360201 0.679068 0.559943 O\n0.638004 0.676544 0.114265 O\n0.138003 0.676546 0.114265 O\n0.861982 0.990145 0.219031 O\n0.361983 0.990146 0.219031 O\n0.615856 0.343790 0.403595 O\n0.115859 0.343792 0.403596 O\n0.884174 0.322896 0.929772 O\n0.384176 0.322897 0.929772 O\n",
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"formula_full": "Li6 Ti4 Co2 O12",
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}
]
}