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{
"id": "mp-554016",
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"structure_string": "K16 Ti8 P4 O16 F36\n1.0\n11.162715 0.000000 0.000000\n0.000000 5.937052 0.000000\n0.000000 5.598994 19.710294\nK Ti P O F\n16 8 4 16 36\ndirect\n0.046270 0.657075 0.832718 K\n0.453730 0.657075 0.332718 K\n0.268918 0.456377 0.515756 K\n0.731082 0.543623 0.484244 K\n0.756020 0.127950 0.859810 K\n0.768918 0.543623 0.984244 K\n0.455888 0.640697 0.848511 K\n0.044112 0.640697 0.348511 K\n0.243980 0.872050 0.140190 K\n0.955888 0.359303 0.651489 K\n0.544112 0.359303 0.151489 K\n0.546270 0.342925 0.667282 K\n0.256020 0.872050 0.640190 K\n0.231082 0.456377 0.015756 K\n0.743980 0.127950 0.359810 K\n0.953730 0.342925 0.167282 K\n0.000000 0.000000 0.500000 Ti\n0.746158 0.719270 0.754918 Ti\n0.253842 0.280730 0.245082 Ti\n0.246158 0.280730 0.745082 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.753842 0.719270 0.254918 Ti\n0.500000 0.000000 0.500000 Ti\n0.752497 0.955269 0.591558 P\n0.252497 0.044731 0.908442 P\n0.747503 0.955269 0.091558 P\n0.247503 0.044731 0.408442 P\n0.161219 0.077925 0.963300 O\n0.377048 0.120409 0.930610 O\n0.749188 0.200212 0.099835 O\n0.622952 0.879591 0.069390 O\n0.838781 0.922075 0.036700 O\n0.249188 0.799788 0.400165 O\n0.338781 0.077925 0.463300 O\n0.219783 0.236047 0.841042 O\n0.719783 0.763953 0.658958 O\n0.280217 0.236047 0.341042 O\n0.122952 0.120409 0.430610 O\n0.250812 0.799788 0.900165 O\n0.661219 0.922075 0.536700 O\n0.750812 0.200212 0.599835 O\n0.877048 0.879591 0.569390 O\n0.780217 0.763953 0.158958 O\n0.960755 0.852056 0.931668 F\n0.441771 0.712549 0.557817 F\n0.770387 0.663917 0.851200 F\n0.132086 0.055541 0.257722 F\n0.127122 0.520400 0.723933 F\n0.138010 0.520878 0.239947 F\n0.039245 0.147944 0.068332 F\n0.367914 0.055541 0.757722 F\n0.901840 0.257872 0.456240 F\n0.941771 0.287451 0.942183 F\n0.460755 0.147944 0.568332 F\n0.867914 0.944459 0.742278 F\n0.372878 0.520400 0.223933 F\n0.361990 0.520878 0.739947 F\n0.928362 0.827432 0.444045 F\n0.868900 0.944476 0.262236 F\n0.729613 0.663917 0.351200 F\n0.098160 0.742128 0.543760 F\n0.071638 0.172568 0.555955 F\n0.401840 0.742128 0.043760 F\n0.539245 0.852056 0.431668 F\n0.558229 0.287451 0.442183 F\n0.632086 0.944459 0.242278 F\n0.270387 0.336083 0.648800 F\n0.428362 0.172568 0.055955 F\n0.861990 0.479122 0.760053 F\n0.131100 0.055524 0.737764 F\n0.058229 0.712549 0.057817 F\n0.229613 0.336083 0.148800 F\n0.872878 0.479600 0.276067 F\n0.631100 0.944476 0.762236 F\n0.638010 0.479122 0.260053 F\n0.598160 0.257872 0.956240 F\n0.368900 0.055524 0.237764 F\n0.571638 0.827432 0.944045 F\n0.627122 0.479600 0.776067 F\n",
"nsites": 80,
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"elements": [
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"P",
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"F"
],
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"density": 2.63436311603719,
"density_atomic": 0.061242963151272464,
"volume": 1306.2725231370164,
"volume_molar": 9.833196256564335,
"formula_full": "K16 Ti8 P4 O16 F36",
"formula_reduced": "K4Ti2PO4F9",
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"energy": -519.55996271,
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"updated_at": "2021-11-28T01:35:39.717000Z",
"spacegroup": 14
},
{
"id": "mp-17648",
"created_at": "2022-09-04T14:42:15.284334Z",
"structure_string": "Yb10 Si6 S2 O24\n1.0\n4.669461 -8.087744 0.000000\n4.669461 8.087744 0.000000\n0.000000 0.000000 7.028510\nYb Si S O\n10 6 2 24\ndirect\n0.722294 0.007779 0.750000 Yb\n0.714516 0.722294 0.250000 Yb\n0.007779 0.285484 0.250000 Yb\n0.992221 0.714516 0.750000 Yb\n0.285484 0.277706 0.750000 Yb\n0.277706 0.992221 0.250000 Yb\n0.333333 0.666667 0.498057 Yb\n0.666667 0.333333 0.998057 Yb\n0.666667 0.333333 0.501943 Yb\n0.333333 0.666667 0.001943 Yb\n0.632983 0.651689 0.750000 Si\n0.981294 0.632983 0.250000 Si\n0.651689 0.018706 0.250000 Si\n0.348311 0.981294 0.750000 Si\n0.018706 0.367017 0.750000 Si\n0.367017 0.348311 0.250000 Si\n0.000000 0.000000 0.000000 S\n0.000000 0.000000 0.500000 S\n0.304149 0.219479 0.434139 O\n0.084670 0.304149 0.934139 O\n0.219479 0.915330 0.934139 O\n0.780521 0.084670 0.434139 O\n0.915330 0.695851 0.434139 O\n0.695851 0.780521 0.934139 O\n0.695851 0.780521 0.565861 O\n0.915330 0.695851 0.065861 O\n0.780521 0.084670 0.065861 O\n0.219479 0.915330 0.565861 O\n0.084670 0.304149 0.565861 O\n0.304149 0.219479 0.065861 O\n0.429989 0.556100 0.750000 O\n0.873889 0.429989 0.250000 O\n0.556100 0.126111 0.250000 O\n0.443900 0.873889 0.750000 O\n0.126111 0.570011 0.750000 O\n0.570011 0.443900 0.250000 O\n0.299965 0.478309 0.250000 O\n0.821656 0.299965 0.750000 O\n0.478309 0.178344 0.750000 O\n0.521691 0.821656 0.250000 O\n0.178344 0.700035 0.250000 O\n0.700035 0.521691 0.750000 O\n",
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"elements": [
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"formula_full": "Yb10 Si6 S2 O24",
"formula_reduced": "Yb5Si3SO12",
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"updated_at": "2021-11-28T01:35:42.013000Z",
"spacegroup": 176
},
{
"id": "mp-505727",
"created_at": "2022-09-04T14:42:12.483340Z",
"structure_string": "N4 Cl4 O4\n1.0\n4.235032 0.000000 0.000000\n0.000000 5.494586 0.000000\n0.000000 0.000000 11.527286\nN Cl O\n4 4 4\ndirect\n0.672929 0.250000 0.671534 N\n0.172929 0.750000 0.828466 N\n0.327071 0.750000 0.328466 N\n0.827071 0.250000 0.171534 N\n0.552114 0.250000 0.849764 Cl\n0.052114 0.750000 0.650236 Cl\n0.447886 0.750000 0.150236 Cl\n0.947886 0.250000 0.349764 Cl\n0.458246 0.250000 0.611483 O\n0.958246 0.750000 0.888517 O\n0.541754 0.750000 0.388517 O\n0.041754 0.250000 0.111483 O\n",
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"elements": [
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],
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"density_atomic": 0.044736551758499436,
"volume": 268.23703500393583,
"volume_molar": 13.461343181989575,
"formula_full": "N4 Cl4 O4",
"formula_reduced": "NClO",
"formula_anonymous": "ABC",
"energy": -65.37305603,
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"updated_at": "2021-11-28T01:35:40.074000Z",
"spacegroup": 62
},
{
"id": "mp-1199408",
"created_at": "2022-09-04T14:42:12.490112Z",
"structure_string": "Ti8 Si40 O104\n1.0\n0.013032 -0.000000 -15.066876\n-10.042256 -10.743516 3.936797\n-10.042256 10.743516 3.936797\nTi Si O\n8 40 104\ndirect\n0.500000 0.500000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n-0.000000 0.000000 0.000000 Ti\n0.484968 0.744863 0.995132 Ti\n0.015032 0.004868 0.255137 Ti\n0.515032 0.255137 0.004868 Ti\n0.984968 0.995132 0.744863 Ti\n0.250000 0.814182 0.185818 Si\n0.750000 0.185818 0.814182 Si\n0.385284 0.700191 0.773396 Si\n0.114716 0.226604 0.299809 Si\n0.614716 0.299809 0.226604 Si\n0.885284 0.773396 0.700191 Si\n0.392758 0.993071 0.778088 Si\n0.107242 0.221912 0.006929 Si\n0.607242 0.006929 0.221912 Si\n0.892758 0.778088 0.993071 Si\n0.393340 0.701924 0.173079 Si\n0.106660 0.826921 0.298076 Si\n0.606660 0.298076 0.826921 Si\n0.893340 0.173079 0.701924 Si\n0.400592 0.499215 0.174953 Si\n0.099408 0.825047 0.500785 Si\n0.599408 0.500785 0.825047 Si\n0.900592 0.174953 0.499215 Si\n0.592389 0.797854 0.824704 Si\n0.907611 0.175296 0.202146 Si\n0.407611 0.202146 0.175296 Si\n0.092389 0.824704 0.797854 Si\n0.599690 0.003454 0.826825 Si\n0.900310 0.173175 0.996546 Si\n0.400310 0.996546 0.173175 Si\n0.099690 0.826825 0.003454 Si\n0.600114 0.801226 0.219400 Si\n0.899886 0.780600 0.198774 Si\n0.399886 0.198774 0.780600 Si\n0.100114 0.219400 0.801226 Si\n0.607872 0.504139 0.224148 Si\n0.892128 0.775852 0.495861 Si\n0.392128 0.495861 0.775852 Si\n0.107872 0.224148 0.504139 Si\n0.740391 0.689043 0.811722 Si\n0.759609 0.188278 0.310957 Si\n0.259609 0.310957 0.188278 Si\n0.240391 0.811722 0.689043 Si\n0.750000 0.692629 0.307371 Si\n0.250000 0.307371 0.692629 Si\n0.299974 0.735355 0.707232 O\n0.200026 0.292768 0.264645 O\n0.700026 0.264645 0.292768 O\n0.799974 0.707232 0.735355 O\n0.391950 0.721066 0.880836 O\n0.108050 0.119164 0.278934 O\n0.608050 0.278934 0.119164 O\n0.891950 0.880836 0.721066 O\n0.487225 0.753694 0.754311 O\n0.012775 0.245689 0.246306 O\n0.512775 0.246306 0.245689 O\n0.987225 0.754311 0.753694 O\n0.363911 0.590940 0.750220 O\n0.136089 0.249780 0.409060 O\n0.636089 0.409060 0.249780 O\n0.863911 0.750220 0.590940 O\n0.311683 0.913795 0.709785 O\n0.188317 0.290215 0.086205 O\n0.688317 0.086205 0.290215 O\n0.811683 0.709785 0.913795 O\n0.400570 0.971531 0.884963 O\n0.099430 0.115037 0.028469 O\n0.599430 0.028469 0.115037 O\n0.900570 0.884963 0.971531 O\n0.495592 0.999700 0.757354 O\n0.004408 0.242646 0.000300 O\n0.504408 0.000300 0.242646 O\n0.995592 0.757354 0.999700 O\n0.396428 0.714219 0.066863 O\n0.103572 0.933137 0.285781 O\n0.603572 0.285781 0.933137 O\n0.896428 0.066863 0.714219 O\n0.495073 0.872746 0.014847 O\n0.004927 0.985153 0.127254 O\n0.504927 0.127254 0.985153 O\n0.995073 0.014847 0.872746 O\n0.502596 0.625525 0.984836 O\n0.997404 0.015164 0.374475 O\n0.497404 0.374475 0.015164 O\n0.002596 0.984836 0.625525 O\n0.405561 0.488482 0.069216 O\n0.094439 0.930784 0.511518 O\n0.594439 0.511518 0.930784 O\n0.905561 0.069216 0.488482 O\n0.373557 0.593847 0.191011 O\n0.126443 0.808989 0.406153 O\n0.626443 0.406153 0.808989 O\n0.873557 0.191011 0.593847 O\n0.505000 0.500479 0.243644 O\n0.995000 0.756356 0.499521 O\n0.495000 0.499521 0.756356 O\n0.005000 0.243644 0.500479 O\n0.320776 0.916550 0.201792 O\n0.179224 0.798208 0.083450 O\n0.679224 0.083450 0.798208 O\n0.820776 0.201792 0.916550 O\n0.310172 0.738572 0.197850 O\n0.189828 0.802150 0.261428 O\n0.689828 0.261428 0.802150 O\n0.810172 0.197850 0.738572 O\n0.588043 0.781103 0.930338 O\n0.911957 0.069662 0.218897 O\n0.411957 0.218897 0.069662 O\n0.088043 0.930338 0.781103 O\n0.592367 0.777010 0.111891 O\n0.907633 0.888109 0.222990 O\n0.407633 0.222990 0.888109 O\n0.092367 0.111891 0.777010 O\n0.596533 0.017872 0.932454 O\n0.903467 0.067546 0.982128 O\n0.403467 0.982128 0.067546 O\n0.096533 0.932454 0.017872 O\n0.600436 0.521431 0.116035 O\n0.899564 0.883965 0.478569 O\n0.399564 0.478569 0.883965 O\n0.100436 0.116035 0.521431 O\n0.626399 0.907555 0.816180 O\n0.873601 0.183820 0.092445 O\n0.373601 0.092445 0.183820 O\n0.126399 0.816180 0.907555 O\n0.668571 0.754185 0.795641 O\n0.831429 0.204359 0.245815 O\n0.331429 0.245815 0.204359 O\n0.168571 0.795641 0.754185 O\n0.496478 0.759309 0.239904 O\n0.003522 0.760096 0.240691 O\n0.503522 0.240691 0.760096 O\n0.996478 0.239904 0.759309 O\n0.635149 0.910995 0.242332 O\n0.864851 0.757668 0.089005 O\n0.364851 0.089005 0.757668 O\n0.135149 0.242332 0.910995 O\n0.677918 0.757548 0.285795 O\n0.822082 0.714205 0.242452 O\n0.322082 0.242452 0.714205 O\n0.177918 0.285795 0.757548 O\n0.690670 0.585997 0.288791 O\n0.809330 0.711209 0.414003 O\n0.309330 0.414003 0.711209 O\n0.190670 0.288791 0.585997 O\n0.680574 0.582732 0.800468 O\n0.819426 0.199532 0.417268 O\n0.319426 0.417268 0.199532 O\n0.180574 0.800468 0.582732 O\n",
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"volume": 3250.0021503870994,
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"formula_full": "Ti8 Si40 O104",
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{
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"structure_string": "Mn2 P4 O14\n1.0\n7.833467 0.000000 0.000000\n0.000000 4.761443 0.000000\n0.000000 1.910264 6.629352\nMn P O\n2 4 14\ndirect\n0.991390 0.781175 0.728269 Mn\n0.491390 0.218825 0.271731 Mn\n0.224359 0.229511 0.898178 P\n0.724359 0.770489 0.101822 P\n0.811444 0.390311 0.490511 P\n0.311444 0.609689 0.509489 P\n0.067201 0.421295 0.907272 O\n0.176477 0.954322 0.836580 O\n0.676477 0.045678 0.163420 O\n0.326595 0.134076 0.093084 O\n0.945933 0.150846 0.538830 O\n0.628135 0.278631 0.482819 O\n0.310259 0.410048 0.368553 O\n0.567201 0.578705 0.092728 O\n0.445933 0.849154 0.461170 O\n0.357482 0.417595 0.734683 O\n0.857482 0.582405 0.265317 O\n0.810259 0.589952 0.631447 O\n0.128135 0.721369 0.517181 O\n0.826595 0.865924 0.906916 O\n",
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{
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"structure_string": "Nd2 Ir4\n1.0\n0.000000 3.848908 3.848908\n3.848908 0.000000 3.848908\n3.848908 3.848908 0.000000\nNd Ir\n2 4\ndirect\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Nd\n0.125000 0.625000 0.125000 Ir\n0.125000 0.125000 0.625000 Ir\n0.625000 0.125000 0.125000 Ir\n0.125000 0.125000 0.125000 Ir\n",
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}