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{
"id": "mp-752923",
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{
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{
"id": "mp-752925",
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"structure_string": "Li2 Fe2 Si2 O8\n1.0\n0.000000 4.539481 0.000000\n-0.000001 -0.000001 8.599942\n4.539482 0.000000 0.000000\nLi Fe Si O\n2 2 2 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.750000 0.500000 Fe\n0.500000 0.250000 0.000000 Fe\n0.000000 0.999999 0.000000 Si\n0.500000 0.500001 0.500000 Si\n0.238176 0.108297 0.183158 O\n0.738175 0.608294 0.683159 O\n0.316841 0.391703 0.738176 O\n0.816841 0.891706 0.238175 O\n0.761824 0.108297 0.816841 O\n0.261825 0.608294 0.316840 O\n0.683158 0.391703 0.261824 O\n0.183159 0.891706 0.761825 O\n",
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"spacegroup": 82
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{
"id": "mp-752926",
"created_at": "2022-09-04T14:39:21.596756Z",
"structure_string": "Li1 Ti1 P2 O7\n1.0\n4.155194 3.302718 0.000000\n-4.155194 3.302718 0.000000\n0.000000 1.105920 4.476368\nLi Ti P O\n1 1 2 7\ndirect\n0.252795 0.747205 0.000000 Li\n0.874331 0.125669 0.000000 Ti\n0.745729 0.667503 0.589722 P\n0.332497 0.254271 0.410278 P\n0.926492 0.817227 0.292724 O\n0.653469 0.840323 0.801802 O\n0.868138 0.463421 0.743258 O\n0.472672 0.527328 0.500000 O\n0.536579 0.131862 0.256742 O\n0.159677 0.346531 0.198198 O\n0.182773 0.073508 0.707276 O\n",
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{
"id": "mp-752927",
"created_at": "2022-09-04T14:41:22.606583Z",
"structure_string": "Li2 Ag2 F4\n1.0\n1.522227 -2.636575 0.000000\n1.522227 2.636575 0.000000\n0.000000 0.000000 11.602336\nLi Ag F\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.250000 Ag\n0.333333 0.666667 0.750000 Ag\n0.333333 0.666667 0.095630 F\n0.666667 0.333333 0.595630 F\n0.666667 0.333333 0.904370 F\n0.333333 0.666667 0.404370 F\n",
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{
"id": "mp-752928",
"created_at": "2022-09-04T14:47:44.017228Z",
"structure_string": "Li2 Co2 S4\n1.0\n4.501807 0.000000 0.000000\n0.000000 3.412532 0.000000\n0.000000 0.062995 7.804028\nLi Co S\n2 2 4\ndirect\n0.250000 0.015755 0.124063 Li\n0.750000 0.984245 0.875937 Li\n0.750000 0.757259 0.370123 Co\n0.250000 0.242741 0.629877 Co\n0.750000 0.259943 0.174134 S\n0.250000 0.750912 0.443972 S\n0.750000 0.249088 0.556028 S\n0.250000 0.740057 0.825866 S\n",
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{
"id": "mp-752929",
"created_at": "2022-09-04T14:46:20.195769Z",
"structure_string": "Fe4 C8 O24\n1.0\n2.392721 1.065303 -4.004678\n2.381062 22.057982 4.427769\n4.786622 -0.002706 0.000019\nFe C O\n4 8 24\ndirect\n0.125023 0.624911 0.124723 Fe\n0.375021 0.874624 0.375555 Fe\n0.624785 0.125353 0.624850 Fe\n0.875113 0.375077 0.875030 Fe\n0.941023 0.176450 0.941365 C\n0.191261 0.426165 0.191568 C\n0.441268 0.676041 0.441285 C\n0.691252 0.925887 0.691936 C\n0.308631 0.074214 0.308295 C\n0.558874 0.323961 0.558443 C\n0.808853 0.573785 0.808196 C\n0.058942 0.823510 0.058903 C\n0.556292 0.073719 0.347134 O\n0.806693 0.323463 0.597136 O\n0.056534 0.573299 0.847091 O\n0.306756 0.823064 0.097377 O\n0.902246 0.176941 0.227282 O\n0.152580 0.426652 0.477399 O\n0.402595 0.676500 0.727087 O\n0.652444 0.926318 0.977758 O\n0.226944 0.176944 0.693770 O\n0.477154 0.426650 0.943912 O\n0.727085 0.676502 0.193688 O\n0.977112 0.926318 0.444368 O\n0.022738 0.073735 0.555825 O\n0.272998 0.323476 0.806150 O\n0.522871 0.573312 0.055753 O\n0.773120 0.823081 0.306563 O\n0.347433 0.073726 0.022451 O\n0.597503 0.323475 0.272621 O\n0.847700 0.573312 0.522268 O\n0.097379 0.823065 0.773108 O\n0.693251 0.176956 0.902580 O\n0.943481 0.426662 0.152845 O\n0.193518 0.676507 0.402590 O\n0.443528 0.926344 0.653097 O\n",
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{
"id": "mp-752930",
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"structure_string": "Li1 Cu1 P2 O6\n1.0\n2.536756 -4.700763 0.000000\n2.536756 4.700763 0.000000\n0.000000 0.000000 5.647986\nLi Cu P O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.670241 P\n0.000000 0.500000 0.329759 P\n0.115057 0.339770 0.195410 O\n0.660230 0.884943 0.804590 O\n0.264100 0.735900 0.500000 O\n0.735900 0.264100 0.500000 O\n0.339770 0.115057 0.804590 O\n0.884943 0.660230 0.195410 O\n",
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"formula_full": "Li1 Cu1 P2 O6",
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{
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"structure_string": "Li2 Mn1 F4\n1.0\n8.698720 -1.671623 0.000000\n8.698720 1.671623 0.000000\n8.377486 0.000000 2.877460\nLi Mn F\n2 1 4\ndirect\n0.204028 0.204028 0.204028 Li\n0.795972 0.795972 0.795972 Li\n0.000000 0.000000 0.000000 Mn\n0.125981 0.125981 0.125981 F\n0.629481 0.629481 0.629481 F\n0.370519 0.370519 0.370519 F\n0.874019 0.874019 0.874019 F\n",
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{
"id": "mp-752932",
"created_at": "2022-09-04T14:42:50.703480Z",
"structure_string": "Rb1 Mn4 O8\n1.0\n1.502480 7.034743 0.000000\n-1.502480 7.034743 0.000000\n0.000000 6.953955 7.143753\nRb Mn O\n1 4 8\ndirect\n0.500000 0.500000 0.000000 Rb\n0.350031 0.350031 0.483387 Mn\n0.162740 0.162740 0.184510 Mn\n0.837260 0.837260 0.815490 Mn\n0.649969 0.649969 0.516613 Mn\n0.541934 0.541934 0.281594 O\n0.158640 0.158640 0.640660 O\n0.157533 0.157533 0.384061 O\n0.208375 0.208375 0.942621 O\n0.791625 0.791625 0.057379 O\n0.842467 0.842467 0.615939 O\n0.841360 0.841360 0.359340 O\n0.458066 0.458066 0.718406 O\n",
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{
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"structure_string": "Cu6 O1 F11\n1.0\n4.644327 0.000000 0.000000\n0.057487 5.434534 0.000000\n0.247417 0.413829 8.442661\nCu O F\n6 1 11\ndirect\n0.002876 0.999101 0.001204 Cu\n0.522957 0.499081 0.981434 Cu\n0.987668 0.342538 0.674165 Cu\n0.511623 0.817969 0.669438 Cu\n0.495445 0.168791 0.335170 Cu\n0.998824 0.666016 0.330705 Cu\n0.699784 0.541547 0.760916 O\n0.202383 0.290466 0.915107 F\n0.792882 0.047626 0.752993 F\n0.299688 0.797397 0.906959 F\n0.291295 0.123627 0.584249 F\n0.194962 0.621681 0.580669 F\n0.795374 0.374897 0.417525 F\n0.696676 0.873134 0.426749 F\n0.303740 0.461510 0.236484 F\n0.702003 0.205400 0.089920 F\n0.202740 0.960539 0.246292 F\n0.799078 0.708679 0.090021 F\n",
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{
"id": "mp-752934",
"created_at": "2022-09-04T14:40:43.897093Z",
"structure_string": "V6 O12 F6\n1.0\n5.277555 0.000000 0.000000\n-0.288022 5.415689 0.000000\n-2.530795 -2.261273 10.537078\nV O F\n6 12 6\ndirect\n0.131485 0.210013 0.329106 V\n0.377805 0.295477 0.658969 V\n0.500000 0.500000 0.000000 V\n0.622195 0.704523 0.341031 V\n0.000000 0.000000 0.000000 V\n0.868515 0.789987 0.670894 V\n0.839933 0.924360 0.830154 O\n0.616290 0.128580 0.635615 O\n0.483454 0.422032 0.830735 O\n0.165615 0.241147 0.500414 O\n0.785310 0.737029 0.021473 O\n0.962606 0.444275 0.301581 O\n0.214690 0.262971 0.978527 O\n0.037394 0.555725 0.698419 O\n0.834385 0.758853 0.499586 O\n0.516546 0.577968 0.169265 O\n0.383710 0.871420 0.364385 O\n0.160067 0.075640 0.169846 O\n0.516308 0.615273 0.630157 F\n0.157854 0.047213 0.701978 F\n0.267311 0.770256 0.969652 F\n0.732689 0.229744 0.030348 F\n0.842146 0.952787 0.298022 F\n0.483692 0.384727 0.369843 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.37235101786129,
"density_atomic": 0.07969013491907256,
"volume": 301.16651232141385,
"volume_molar": 7.556946372490953,
"formula_full": "V6 O12 F6",
"formula_reduced": "VO2F",
"formula_anonymous": "ABC2",
"energy": -182.48821559,
"energy_per_atom": -7.603675649583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.27221559,
"band_gap": 0.7834,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.388000Z",
"spacegroup": 2
}
]
}