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{
"id": "mp-850286",
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"structure_string": "Ni1 P6 W3 O24\n1.0\n8.923254 -0.061505 -0.042852\n4.677635 7.599209 -0.042852\n4.677635 2.592377 7.143487\nNi P W O\n1 6 3 24\ndirect\n0.858639 0.858639 0.858639 Ni\n0.034633 0.751673 0.469877 P\n0.469877 0.034633 0.751673 P\n0.751673 0.469877 0.034633 P\n0.245562 0.539996 0.962889 P\n0.539996 0.962889 0.245562 P\n0.962889 0.245562 0.539996 P\n0.141843 0.141843 0.141843 W\n0.356385 0.356385 0.356385 W\n0.641813 0.641813 0.641813 W\n0.124884 0.297057 0.498865 O\n0.297057 0.498865 0.124884 O\n0.056367 0.923142 0.287205 O\n0.498865 0.124884 0.297057 O\n0.210219 0.583576 0.424726 O\n0.013720 0.769976 0.636091 O\n0.287205 0.056367 0.923142 O\n0.424726 0.210219 0.583576 O\n0.583576 0.424726 0.210219 O\n0.225989 0.363859 0.987706 O\n0.083316 0.713167 0.942100 O\n0.363859 0.987706 0.225989 O\n0.636091 0.013720 0.769976 O\n0.923142 0.287205 0.056367 O\n0.769976 0.636091 0.013720 O\n0.430317 0.558291 0.786499 O\n0.558291 0.786499 0.430317 O\n0.713167 0.942100 0.083316 O\n0.987706 0.225989 0.363859 O\n0.786499 0.430317 0.558291 O\n0.499627 0.858768 0.721223 O\n0.942100 0.083316 0.713167 O\n0.721223 0.499627 0.858768 O\n0.858768 0.721223 0.499627 O\n",
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"updated_at": "2021-11-28T01:37:09.679000Z",
"spacegroup": 146
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{
"id": "mp-850287",
"created_at": "2022-09-04T14:46:08.761295Z",
"structure_string": "Na6 Ni7 O14\n1.0\n5.794413 -3.901426 0.000000\n5.794413 3.901426 0.000000\n3.167551 0.000000 6.225991\nNa Ni O\n6 7 14\ndirect\n0.724412 0.865958 0.418884 Na\n0.134042 0.581116 0.275588 Na\n0.418884 0.724412 0.865958 Na\n0.581116 0.275588 0.134042 Na\n0.865958 0.418884 0.724412 Na\n0.275588 0.134042 0.581116 Na\n0.354349 0.923825 0.218802 Ni\n0.781198 0.645651 0.076175 Ni\n0.076175 0.781198 0.645651 Ni\n0.500000 0.500000 0.500000 Ni\n0.923825 0.218802 0.354349 Ni\n0.218802 0.354349 0.923825 Ni\n0.645651 0.076175 0.781198 Ni\n0.066166 0.899578 0.351199 O\n0.648801 0.933834 0.100422 O\n0.468311 0.619783 0.215219 O\n0.380217 0.784781 0.531689 O\n0.230475 0.230475 0.230475 O\n0.784781 0.531689 0.380217 O\n0.215219 0.468311 0.619783 O\n0.100422 0.648801 0.933834 O\n0.899578 0.351199 0.066166 O\n0.769525 0.769525 0.769525 O\n0.531689 0.380217 0.784781 O\n0.619783 0.215219 0.468311 O\n0.351199 0.066166 0.899578 O\n0.933834 0.100422 0.648801 O\n",
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"elements": [
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"volume": 281.4954015156203,
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"formula_full": "Na6 Ni7 O14",
"formula_reduced": "Na6(NiO2)7",
"formula_anonymous": "A6B7C14",
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"updated_at": "2021-11-28T01:37:23.661000Z",
"spacegroup": 148
},
{
"id": "mp-850288",
"created_at": "2022-09-04T14:47:24.741127Z",
"structure_string": "V6 O8 F4\n1.0\n4.690590 0.000000 0.000000\n0.137617 5.617192 0.000000\n0.179833 0.598531 7.690345\nV O F\n6 8 4\ndirect\n0.494014 0.830950 0.673744 V\n0.493959 0.496073 0.986726 V\n0.529716 0.165957 0.343804 V\n0.006602 0.340014 0.670702 V\n0.941988 0.660439 0.325689 V\n0.009424 0.002399 0.003353 V\n0.811473 0.372171 0.429495 O\n0.806224 0.696217 0.105670 O\n0.681675 0.194978 0.119769 O\n0.702515 0.539424 0.754362 O\n0.711452 0.867455 0.433895 O\n0.319198 0.139558 0.550059 O\n0.298948 0.798672 0.897255 O\n0.194807 0.295137 0.898727 O\n0.801255 0.036950 0.770293 F\n0.294809 0.470684 0.242149 F\n0.202028 0.957171 0.241193 F\n0.199910 0.635752 0.553115 F\n",
"nsites": 18,
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"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.176554715839042,
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"volume": 202.62478419391826,
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"formula_full": "V6 O8 F4",
"formula_reduced": "V3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -149.96878628999997,
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},
{
"id": "mp-850289",
"created_at": "2022-09-04T14:40:38.149657Z",
"structure_string": "Li8 Ti4 Ni6 Sb6 O32\n1.0\n-3.065558 5.309691 -0.000014\n-0.031743 -0.018349 9.712783\n9.134603 5.273856 -0.041301\nLi Ti Ni Sb O\n8 4 6 6 32\ndirect\n0.500005 0.890562 0.173554 Li\n0.000005 0.890506 0.673526 Li\n0.500006 0.984505 0.484174 Li\n0.000009 0.984502 0.984136 Li\n0.500006 0.504190 0.491630 Li\n0.000006 0.504199 0.991635 Li\n0.000009 0.403486 0.324360 Li\n0.500004 0.403475 0.824361 Li\n0.500009 0.504058 0.177866 Ti\n0.000010 0.504032 0.677847 Ti\n0.000008 0.973285 0.359754 Ti\n0.499998 0.973257 0.859712 Ti\n0.999974 0.214214 0.827903 Ni\n0.243505 0.712336 0.418851 Ni\n0.756523 0.712338 0.418852 Ni\n0.500039 0.214223 0.327902 Ni\n0.743593 0.712352 0.918843 Ni\n0.256471 0.712333 0.918842 Ni\n0.000012 0.715726 0.174861 Sb\n0.500014 0.715694 0.674865 Sb\n0.746342 0.215946 0.081924 Sb\n0.246335 0.215932 0.581938 Sb\n0.253675 0.215942 0.081928 Sb\n0.753677 0.215928 0.581939 Sb\n0.500004 0.337773 0.008585 O\n0.000001 0.337712 0.508546 O\n0.500011 0.101544 0.162052 O\n0.000002 0.101561 0.662021 O\n0.500016 0.316860 0.496673 O\n0.000008 0.316834 0.996634 O\n0.000036 0.800956 0.005571 O\n0.500022 0.800932 0.505600 O\n0.000007 0.102367 0.155631 O\n0.500009 0.102339 0.655607 O\n0.500010 0.590412 0.327114 O\n0.000014 0.590392 0.827095 O\n0.000022 0.605803 0.332805 O\n0.500032 0.605816 0.832801 O\n0.000013 0.851162 0.487103 O\n0.500019 0.851178 0.987098 O\n0.752754 0.593469 0.092794 O\n0.252725 0.593442 0.592804 O\n0.247270 0.593464 0.092794 O\n0.747294 0.593438 0.592804 O\n0.719109 0.344611 0.232586 O\n0.219047 0.344547 0.732587 O\n0.280925 0.344609 0.232592 O\n0.780951 0.344548 0.732588 O\n0.214873 0.846528 0.259514 O\n0.714882 0.846503 0.759483 O\n0.785145 0.846525 0.259513 O\n0.285137 0.846498 0.759484 O\n0.248546 0.092711 0.419584 O\n0.748589 0.092708 0.919572 O\n0.751473 0.092714 0.419586 O\n0.251420 0.092710 0.919577 O\n",
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"elements": [
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"Ni",
"Sb",
"O"
],
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"density": 4.868916913055053,
"density_atomic": 0.08915651109859545,
"volume": 628.1089211540739,
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"formula_full": "Li8 Ti4 Ni6 Sb6 O32",
"formula_reduced": "Li4Ti2Ni3Sb3O16",
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"energy": -386.97282021,
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"total_magnetization": 2.37e-05,
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"updated_at": "2021-11-28T01:35:05.210000Z",
"spacegroup": 8
},
{
"id": "mp-850290",
"created_at": "2022-09-04T14:44:29.321704Z",
"structure_string": "Li8 Si24 Ni8 O60\n1.0\n7.253310 -8.747605 0.000000\n7.253310 8.747605 0.000000\n0.000000 0.000000 10.207966\nLi Si Ni O\n8 24 8 60\ndirect\n0.505860 0.994140 0.750000 Li\n0.994140 0.505860 0.250000 Li\n0.390817 0.609183 0.744435 Li\n0.890817 0.109183 0.755565 Li\n0.109183 0.890817 0.244435 Li\n0.609183 0.390817 0.255565 Li\n0.005860 0.494140 0.750000 Li\n0.494140 0.005860 0.250000 Li\n0.036376 0.179309 0.191103 Si\n0.179309 0.036376 0.808897 Si\n0.581134 0.200030 0.456342 Si\n0.700030 0.081134 0.956342 Si\n0.200030 0.581134 0.543658 Si\n0.081134 0.700030 0.043658 Si\n0.463624 0.320691 0.691103 Si\n0.320691 0.463624 0.308897 Si\n0.262969 0.523126 0.009620 Si\n0.762969 0.023126 0.490380 Si\n0.023126 0.762969 0.509620 Si\n0.523126 0.262969 0.990380 Si\n0.237031 0.976874 0.509620 Si\n0.976874 0.237031 0.490380 Si\n0.737031 0.476874 0.990380 Si\n0.476874 0.737031 0.009620 Si\n0.536376 0.679309 0.308897 Si\n0.679309 0.536376 0.691103 Si\n0.799970 0.418866 0.456342 Si\n0.918866 0.299970 0.956342 Si\n0.418866 0.799970 0.543658 Si\n0.299970 0.918866 0.043658 Si\n0.820691 0.963624 0.191103 Si\n0.963624 0.820691 0.808897 Si\n0.243901 0.243901 0.000000 Ni\n0.338717 0.161283 0.250000 Ni\n0.161283 0.338717 0.750000 Ni\n0.256099 0.256099 0.500000 Ni\n0.743901 0.743901 0.500000 Ni\n0.661283 0.838717 0.750000 Ni\n0.838717 0.661283 0.250000 Ni\n0.756099 0.756099 0.000000 Ni\n0.008052 0.231762 0.334385 O\n0.231762 0.008052 0.665615 O\n0.173962 0.171727 0.164122 O\n0.171727 0.173962 0.835878 O\n0.255597 0.096571 0.423513 O\n0.096571 0.255597 0.576487 O\n0.403429 0.244403 0.076487 O\n0.244403 0.403429 0.923513 O\n0.326038 0.328273 0.664122 O\n0.328273 0.326038 0.335878 O\n0.507570 0.158531 0.325729 O\n0.658531 0.007570 0.825729 O\n0.007570 0.658531 0.174271 O\n0.158531 0.507570 0.674271 O\n0.727464 0.003951 0.084660 O\n0.503951 0.227464 0.584660 O\n0.003951 0.727464 0.915340 O\n0.227464 0.503951 0.415340 O\n0.599589 0.155875 0.009819 O\n0.655875 0.099589 0.509819 O\n0.099589 0.655875 0.490181 O\n0.155875 0.599589 0.990181 O\n0.491948 0.268238 0.834385 O\n0.268238 0.491948 0.165615 O\n0.043189 0.956811 0.823561 O\n0.388559 0.611441 0.957437 O\n0.672786 0.327214 0.416665 O\n0.956811 0.043189 0.176439 O\n0.827214 0.172786 0.916665 O\n0.888559 0.111441 0.542563 O\n0.543189 0.456811 0.676439 O\n0.611441 0.388559 0.042563 O\n0.456811 0.543189 0.323561 O\n0.327214 0.672786 0.583335 O\n0.172786 0.827214 0.083335 O\n0.111441 0.888559 0.457437 O\n0.508052 0.731762 0.165615 O\n0.731762 0.508052 0.834385 O\n0.400411 0.844125 0.990181 O\n0.844125 0.400411 0.009819 O\n0.900411 0.344125 0.509819 O\n0.344125 0.900411 0.490181 O\n0.996049 0.272536 0.084660 O\n0.772536 0.496049 0.584660 O\n0.272536 0.996049 0.915340 O\n0.496049 0.772536 0.415340 O\n0.841469 0.492430 0.325729 O\n0.992430 0.341469 0.825729 O\n0.492430 0.841469 0.674271 O\n0.341469 0.992430 0.174271 O\n0.673962 0.671727 0.335878 O\n0.671727 0.673962 0.664122 O\n0.596571 0.755597 0.923513 O\n0.755597 0.596571 0.076487 O\n0.903429 0.744403 0.423513 O\n0.744403 0.903429 0.576487 O\n0.828273 0.826038 0.164122 O\n0.826038 0.828273 0.835878 O\n0.768238 0.991948 0.334385 O\n0.991948 0.768238 0.665615 O\n",
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"elements": [
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"formula_full": "Li8 Si24 Ni8 O60",
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"spacegroup": 64
},
{
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}