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{
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{
"id": "mp-1211561",
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"structure_string": "La16 Mg4 Ni4\n1.0\n0.000000 7.147506 7.147506\n7.147506 0.000000 7.147506\n7.147506 7.147506 0.000000\nLa Mg Ni\n16 4 4\ndirect\n0.593971 0.593971 0.593971 La\n0.593971 0.593971 0.218087 La\n0.593971 0.218087 0.593971 La\n0.218087 0.593971 0.593971 La\n0.061523 0.438477 0.438477 La\n0.438477 0.061523 0.061523 La\n0.438477 0.061523 0.438477 La\n0.061523 0.438477 0.061523 La\n0.438477 0.438477 0.061523 La\n0.061523 0.061523 0.438477 La\n0.186088 0.813912 0.813912 La\n0.813912 0.186088 0.186088 La\n0.813912 0.186088 0.813912 La\n0.186088 0.813912 0.186088 La\n0.813912 0.813912 0.186088 La\n0.186088 0.186088 0.813912 La\n0.829359 0.829359 0.829359 Mg\n0.829359 0.829359 0.511924 Mg\n0.829359 0.511924 0.829359 Mg\n0.511924 0.829359 0.829359 Mg\n0.391433 0.391433 0.391433 Ni\n0.391433 0.391433 0.825700 Ni\n0.391433 0.825700 0.391433 Ni\n0.825700 0.391433 0.391433 Ni\n",
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{
"id": "mp-510283",
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"structure_string": "Cs4 Ga4 Se12\n1.0\n13.298426 0.000000 0.000000\n0.000000 6.912035 0.000000\n0.000000 2.266930 7.640146\nCs Ga Se\n4 4 12\ndirect\n0.580891 0.785679 0.746825 Cs\n0.080891 0.714321 0.253175 Cs\n0.419109 0.214321 0.253175 Cs\n0.919109 0.285679 0.746825 Cs\n0.727994 0.857122 0.182487 Ga\n0.227994 0.642878 0.817513 Ga\n0.272006 0.142878 0.817513 Ga\n0.772006 0.357122 0.182487 Ga\n0.921502 0.153535 0.294307 Se\n0.421502 0.346465 0.705693 Se\n0.078498 0.846465 0.705693 Se\n0.578498 0.653535 0.294307 Se\n0.325797 0.813015 0.993688 Se\n0.825797 0.686985 0.006312 Se\n0.674203 0.186985 0.006312 Se\n0.174203 0.313015 0.993688 Se\n0.824479 0.863585 0.444201 Se\n0.324479 0.636415 0.555799 Se\n0.175521 0.136415 0.555799 Se\n0.675521 0.363585 0.444201 Se\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.156889619084954,
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"volume": 702.2760009119421,
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"formula_full": "Cs4 Ga4 Se12",
"formula_reduced": "CsGaSe3",
"formula_anonymous": "ABC3",
"energy": -79.09926361000001,
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"updated_at": "2021-11-28T01:35:33.376000Z",
"spacegroup": 14
},
{
"id": "mp-1019379",
"created_at": "2022-09-04T14:41:57.570322Z",
"structure_string": "Al1 B3 N4\n1.0\n3.841048 0.000000 0.000000\n0.000000 3.841048 0.000000\n0.000000 0.000000 3.841048\nAl B N\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 B\n0.500000 0.000000 0.500000 B\n0.000000 0.500000 0.500000 B\n0.731475 0.731475 0.268525 N\n0.731475 0.268525 0.731475 N\n0.268525 0.731475 0.731475 N\n0.268525 0.268525 0.268525 N\n",
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"elements": [
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"density_atomic": 0.14116946986132686,
"volume": 56.669476820013095,
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"formula_full": "Al1 B3 N4",
"formula_reduced": "AlB3N4",
"formula_anonymous": "AB3C4",
"energy": -66.18059446000001,
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"updated_at": "2021-11-28T01:35:33.580000Z",
"spacegroup": 215
},
{
"id": "mp-2629",
"created_at": "2022-09-04T14:41:57.573304Z",
"structure_string": "Ce7 O12\n1.0\n4.381938 -5.185102 0.000000\n4.381938 5.185102 0.000000\n-1.753539 0.000000 6.558335\nCe O\n7 12\ndirect\n0.861757 0.700143 0.399096 Ce\n0.399096 0.861757 0.700143 Ce\n0.700143 0.399096 0.861757 Ce\n0.138243 0.299857 0.600904 Ce\n0.600904 0.138243 0.299857 Ce\n0.299857 0.600904 0.138243 Ce\n0.000000 0.000000 0.000000 Ce\n0.071768 0.930285 0.679029 O\n0.679029 0.071768 0.930285 O\n0.930285 0.679029 0.071768 O\n0.928232 0.069715 0.320971 O\n0.320971 0.928232 0.069715 O\n0.069715 0.320971 0.928232 O\n0.567554 0.822312 0.417445 O\n0.177688 0.582555 0.432446 O\n0.582555 0.432446 0.177688 O\n0.432446 0.177688 0.582555 O\n0.822312 0.417445 0.567554 O\n0.417445 0.567554 0.822312 O\n",
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"density": 6.534730888741418,
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"volume": 298.0211765493351,
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"formula_full": "Ce7 O12",
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"updated_at": "2021-11-28T01:35:36.550000Z",
"spacegroup": 148
},
{
"id": "mp-1207272",
"created_at": "2022-09-04T14:41:57.574682Z",
"structure_string": "Pr4 Ge4 Ru2\n1.0\n2.207156 5.671445 0.000000\n-2.207156 5.671445 0.000000\n0.000000 5.258563 9.260860\nPr Ge Ru\n4 4 2\ndirect\n0.000542 0.000542 0.326604 Pr\n0.999458 0.999458 0.673396 Pr\n0.815950 0.815950 0.107982 Pr\n0.184050 0.184050 0.892018 Pr\n0.655608 0.655608 0.431586 Ge\n0.344392 0.344392 0.568414 Ge\n0.501650 0.501650 0.127954 Ge\n0.498350 0.498350 0.872046 Ge\n0.728377 0.728377 0.620178 Ru\n0.271623 0.271623 0.379822 Ru\n",
"nsites": 10,
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"elements": [
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"Ge",
"Ru"
],
"chemical_system": "Ge-Pr-Ru",
"density": 7.56555667573762,
"density_atomic": 0.04313123869060925,
"volume": 231.8505172488183,
"volume_molar": 13.962364501511919,
"formula_full": "Pr4 Ge4 Ru2",
"formula_reduced": "Pr2Ge2Ru",
"formula_anonymous": "AB2C2",
"energy": -63.28491129,
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"updated_at": "2021-11-28T01:35:34.138000Z",
"spacegroup": 12
},
{
"id": "mp-1206129",
"created_at": "2022-09-04T14:42:20.854438Z",
"structure_string": "Rb1 As2 Ru2\n1.0\n-2.076971 2.076971 6.885608\n2.076971 -2.076971 6.885608\n2.076971 2.076971 -6.885608\nRb As Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.342412 0.342412 0.000000 As\n0.657588 0.657588 0.000000 As\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
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"formula_full": "Rb1 As2 Ru2",
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"updated_at": "2021-11-28T01:35:45.837000Z",
"spacegroup": 139
},
{
"id": "mp-1209634",
"created_at": "2022-09-04T14:41:57.571405Z",
"structure_string": "Rb8 Co8 S12 O48\n1.0\n10.171533 0.000000 0.000000\n0.000000 10.171533 0.000000\n0.000000 0.000000 10.171533\nRb Co S O\n8 8 12 48\ndirect\n0.047903 0.047903 0.047903 Rb\n0.452097 0.952097 0.547903 Rb\n0.952097 0.547903 0.452097 Rb\n0.547903 0.452097 0.952097 Rb\n0.816697 0.816697 0.816697 Rb\n0.683303 0.183303 0.316697 Rb\n0.183303 0.316697 0.683303 Rb\n0.316697 0.683303 0.183303 Rb\n0.334709 0.334709 0.334709 Co\n0.165291 0.665291 0.834709 Co\n0.665291 0.834709 0.165291 Co\n0.834709 0.165291 0.665291 Co\n0.597121 0.597121 0.597121 Co\n0.902879 0.402879 0.097121 Co\n0.402879 0.097121 0.902879 Co\n0.097121 0.902879 0.402879 Co\n0.018588 0.215876 0.375671 S\n0.481412 0.784124 0.875671 S\n0.981412 0.715876 0.124329 S\n0.375671 0.018588 0.215876 S\n0.518588 0.284124 0.624329 S\n0.875671 0.481412 0.784124 S\n0.124329 0.981412 0.715876 S\n0.624329 0.518588 0.284124 S\n0.215876 0.375671 0.018588 S\n0.715876 0.124329 0.981412 S\n0.284124 0.624329 0.518588 S\n0.784124 0.875671 0.481412 S\n0.009454 0.076464 0.330256 O\n0.490546 0.923536 0.830256 O\n0.990546 0.576464 0.169744 O\n0.330256 0.009454 0.076464 O\n0.509454 0.423536 0.669744 O\n0.830256 0.490546 0.923536 O\n0.169744 0.990546 0.576464 O\n0.669744 0.509454 0.423536 O\n0.076464 0.330256 0.009454 O\n0.576464 0.169744 0.990546 O\n0.423536 0.669744 0.509454 O\n0.923536 0.830256 0.490546 O\n0.265404 0.500761 0.441915 O\n0.234596 0.499239 0.941915 O\n0.734596 0.000761 0.058085 O\n0.441915 0.265404 0.500761 O\n0.765404 0.999239 0.558085 O\n0.941915 0.234596 0.499239 O\n0.058085 0.734596 0.000761 O\n0.558085 0.765404 0.999239 O\n0.500761 0.441915 0.265404 O\n0.000761 0.058085 0.734596 O\n0.999239 0.558085 0.765404 O\n0.499239 0.941915 0.234596 O\n0.041110 0.802604 0.225208 O\n0.458890 0.197396 0.725208 O\n0.958890 0.302604 0.274792 O\n0.225208 0.041110 0.802604 O\n0.541110 0.697396 0.774792 O\n0.725208 0.458890 0.197396 O\n0.274792 0.958890 0.302604 O\n0.774792 0.541110 0.697396 O\n0.802604 0.225208 0.041110 O\n0.302604 0.274792 0.958890 O\n0.697396 0.774792 0.541110 O\n0.197396 0.725208 0.458890 O\n0.157244 0.252758 0.402018 O\n0.342756 0.747242 0.902018 O\n0.842756 0.752758 0.097982 O\n0.402018 0.157244 0.252758 O\n0.657244 0.247242 0.597982 O\n0.902018 0.342756 0.747242 O\n0.097982 0.842756 0.752758 O\n0.597982 0.657244 0.247242 O\n0.252758 0.402018 0.157244 O\n0.752758 0.097982 0.842756 O\n0.247242 0.597982 0.657244 O\n0.747242 0.902018 0.342756 O\n",
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"formula_full": "Rb8 Co8 S12 O48",
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{
"id": "mp-559393",
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"structure_string": "K8 C4 S8 O24 F8\n1.0\n6.153398 0.000000 0.000000\n0.000000 10.096050 0.000000\n0.000000 5.065235 13.908229\nK C S O F\n8 4 8 24 8\ndirect\n0.275592 0.040434 0.665034 K\n0.268892 0.277530 0.345787 K\n0.731108 0.722470 0.654213 K\n0.768892 0.722470 0.154213 K\n0.224408 0.040434 0.165034 K\n0.231108 0.277530 0.845787 K\n0.724408 0.959566 0.334966 K\n0.775592 0.959566 0.834966 K\n0.300476 0.691655 0.448238 C\n0.699524 0.308345 0.551762 C\n0.199524 0.691655 0.948238 C\n0.800476 0.308345 0.051762 C\n0.212495 0.854316 0.472940 S\n0.741338 0.301394 0.679297 S\n0.258662 0.698606 0.320703 S\n0.241338 0.698606 0.820703 S\n0.787505 0.145684 0.527060 S\n0.758662 0.301394 0.179297 S\n0.287505 0.854316 0.972940 S\n0.712495 0.145684 0.027060 S\n0.954352 0.233758 0.706656 O\n0.159684 0.849631 0.057221 O\n0.940661 0.213017 0.231062 O\n0.978461 0.835838 0.490459 O\n0.769355 0.029480 0.115497 O\n0.045648 0.766242 0.293344 O\n0.840316 0.150369 0.942779 O\n0.340316 0.849631 0.557221 O\n0.454352 0.766242 0.793344 O\n0.659684 0.150369 0.442779 O\n0.730645 0.029480 0.615497 O\n0.230647 0.552935 0.824524 O\n0.545648 0.233758 0.206656 O\n0.521539 0.835838 0.990459 O\n0.478461 0.164162 0.009541 O\n0.269353 0.552935 0.324524 O\n0.769353 0.447065 0.175476 O\n0.730647 0.447065 0.675476 O\n0.059339 0.786983 0.768938 O\n0.230645 0.970520 0.884503 O\n0.269355 0.970520 0.384503 O\n0.559339 0.213017 0.731062 O\n0.440661 0.786983 0.268938 O\n0.021539 0.164162 0.509541 O\n0.979582 0.674375 0.967286 F\n0.520418 0.674375 0.467286 F\n0.803833 0.421718 0.489806 F\n0.020418 0.325625 0.032714 F\n0.196167 0.578282 0.510194 F\n0.303833 0.578282 0.010194 F\n0.696167 0.421718 0.989806 F\n0.479582 0.325625 0.532714 F\n",
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{
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"structure_string": "Ga62 Mo12\n1.0\n9.583884 0.000000 0.000000\n0.752689 9.556224 0.000000\n0.762005 2.270661 14.381271\nGa Mo\n62 12\ndirect\n0.435761 0.472662 0.330392 Ga\n0.564239 0.527338 0.669608 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.110621 0.818389 0.608624 Ga\n0.889379 0.181611 0.391376 Ga\n0.160495 0.311611 0.083805 Ga\n0.839505 0.688389 0.916195 Ga\n0.070520 0.530542 0.672212 Ga\n0.929480 0.469458 0.327788 Ga\n0.278568 0.107495 0.707040 Ga\n0.721432 0.892505 0.292960 Ga\n0.210645 0.597638 0.020967 Ga\n0.789355 0.402362 0.979033 Ga\n0.074133 0.267050 0.917047 Ga\n0.925867 0.732950 0.082953 Ga\n0.018627 0.236401 0.737399 Ga\n0.981373 0.763599 0.262601 Ga\n0.269366 0.880792 0.962026 Ga\n0.730634 0.119208 0.037974 Ga\n0.343324 0.140127 0.881860 Ga\n0.656676 0.859873 0.118140 Ga\n0.434769 0.958708 0.326137 Ga\n0.565231 0.041292 0.673863 Ga\n0.149350 0.039231 0.362945 Ga\n0.850650 0.960769 0.637055 Ga\n0.201709 0.331616 0.402614 Ga\n0.798291 0.668384 0.597386 Ga\n0.106230 0.565299 0.852733 Ga\n0.893770 0.434701 0.147267 Ga\n0.628497 0.046205 0.858319 Ga\n0.371503 0.953795 0.141681 Ga\n0.834191 0.151520 0.212897 Ga\n0.165809 0.848480 0.787103 Ga\n0.401742 0.789226 0.647434 Ga\n0.598258 0.210774 0.352566 Ga\n0.439850 0.216866 0.050002 Ga\n0.560150 0.783134 0.949998 Ga\n0.328179 0.395481 0.734475 Ga\n0.671821 0.604519 0.265525 Ga\n0.089433 0.038524 0.175174 Ga\n0.910567 0.961476 0.824826 Ga\n0.341228 0.237451 0.242608 Ga\n0.658772 0.762549 0.757392 Ga\n0.278454 0.730006 0.309261 Ga\n0.721546 0.269994 0.690739 Ga\n0.214467 0.077850 0.535511 Ga\n0.785533 0.922150 0.464489 Ga\n0.049140 0.782872 0.436819 Ga\n0.950860 0.217128 0.563181 Ga\n0.398349 0.629339 0.825494 Ga\n0.601651 0.370661 0.174506 Ga\n0.177174 0.521210 0.216469 Ga\n0.822826 0.478790 0.783531 Ga\n0.566723 0.339887 0.852893 Ga\n0.433277 0.660113 0.147107 Ga\n0.546447 0.697549 0.455816 Ga\n0.453553 0.302451 0.544184 Ga\n0.300121 0.566356 0.520235 Ga\n0.699879 0.433644 0.479765 Ga\n0.303210 0.841126 0.472196 Mo\n0.696790 0.158874 0.527804 Mo\n0.185306 0.328748 0.590561 Mo\n0.814694 0.671252 0.409439 Mo\n0.304290 0.393833 0.928116 Mo\n0.695710 0.606167 0.071884 Mo\n0.064066 0.271641 0.254737 Mo\n0.935934 0.728359 0.745263 Mo\n0.425215 0.907288 0.808386 Mo\n0.574785 0.092712 0.191614 Mo\n0.828562 0.209700 0.872170 Mo\n0.171438 0.790300 0.127830 Mo\n",
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"elements": [
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],
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"density_atomic": 0.05618321402175586,
"volume": 1317.1193796664058,
"volume_molar": 10.718754462263483,
"formula_full": "Ga62 Mo12",
"formula_reduced": "Ga31Mo6",
"formula_anonymous": "A6B31",
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"energy_above_hull": null,
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"energy_uncorrected": -327.94725945,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:34.346000Z",
"spacegroup": 2
},
{
"id": "mp-1178547",
"created_at": "2022-09-04T14:41:57.629512Z",
"structure_string": "Al2 Rh2 O6\n1.0\n1.575720 -2.729227 0.000000\n1.575720 2.729227 0.000000\n0.000000 0.000000 11.885155\nAl Rh O\n2 2 6\ndirect\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n0.000000 0.000000 0.000000 Rh\n0.000000 0.000000 0.500000 Rh\n0.333333 0.666667 0.086172 O\n0.000000 0.000000 0.250000 O\n0.333333 0.666667 0.413828 O\n0.000000 0.000000 0.750000 O\n0.666667 0.333333 0.586172 O\n0.666667 0.333333 0.913828 O\n",
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"elements": [
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],
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"density": 5.779169758653574,
"density_atomic": 0.09782423220859153,
"volume": 102.22416035606501,
"volume_molar": 6.156082827370353,
"formula_full": "Al2 Rh2 O6",
"formula_reduced": "AlRhO3",
"formula_anonymous": "ABC3",
"energy": -74.13761879,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:37.337000Z",
"spacegroup": 194
},
{
"id": "mp-26477",
"created_at": "2022-09-04T14:41:57.636785Z",
"structure_string": "Li1 Cu1 P1 O4\n1.0\n-2.487532 2.487532 3.414316\n2.487532 -2.487532 3.414316\n2.487532 2.487532 -3.414316\nLi Cu P O\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 P\n0.058979 0.563261 0.865208 O\n0.436739 0.301947 0.495718 O\n0.806229 0.941021 0.504282 O\n0.698053 0.193771 0.134792 O\n",
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],
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"density_atomic": 0.08283177784846618,
"volume": 84.50862919791382,
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"formula_full": "Li1 Cu1 P1 O4",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:35:32.084000Z",
"spacegroup": 82
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{
"id": "mp-1221179",
"created_at": "2022-09-04T14:41:57.649016Z",
"structure_string": "Na4 Li1 Ni5 O10\n1.0\n-1.431449 -2.479342 0.000000\n2.980269 -1.720659 5.119203\n-7.887208 6.206577 5.430552\nNa Li Ni O\n4 1 5 10\ndirect\n0.597666 0.798525 0.195332 Na\n0.199323 0.598967 0.398646 Na\n0.800677 0.401033 0.601354 Na\n0.402334 0.201475 0.804668 Na\n0.000000 0.000000 0.000000 Li\n0.198841 0.096887 0.397682 Ni\n0.000000 0.500000 0.000000 Ni\n0.597428 0.294242 0.194855 Ni\n0.402572 0.705758 0.805145 Ni\n0.801159 0.903113 0.602318 Ni\n0.702945 0.893029 0.405890 O\n0.503379 0.284965 0.006758 O\n0.098861 0.088490 0.197722 O\n0.904655 0.498633 0.809310 O\n0.305401 0.698077 0.610802 O\n0.694599 0.301923 0.389198 O\n0.496621 0.715036 0.993242 O\n0.095345 0.501367 0.190690 O\n0.901139 0.911510 0.802278 O\n0.297055 0.106971 0.594110 O\n",
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],
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]
}