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{
"id": "mp-761276",
"created_at": "2022-09-04T14:39:09.523362Z",
"structure_string": "Li4 Ni3 O6 F1\n1.0\n2.070373 4.609349 0.000000\n-2.070373 4.609349 0.000000\n0.000000 0.925188 6.306757\nLi Ni O F\n4 3 6 1\ndirect\n0.424933 0.424933 0.711498 Li\n0.719671 0.719671 0.857259 Li\n0.280329 0.280329 0.142741 Li\n0.575067 0.575067 0.288502 Li\n0.143014 0.143014 0.574139 Ni\n0.000000 0.000000 0.000000 Ni\n0.856986 0.856986 0.425861 Ni\n0.192856 0.192856 0.864115 O\n0.657782 0.657782 0.560754 O\n0.944387 0.944387 0.717193 O\n0.807144 0.807144 0.135885 O\n0.342218 0.342218 0.439246 O\n0.055613 0.055613 0.282807 O\n0.500000 0.500000 0.000000 F\n",
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{
"id": "mp-758919",
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"structure_string": "Li4 Fe4 P4 O20\n1.0\n2.659982 6.653261 0.000000\n-2.659982 6.653261 0.000000\n0.000000 3.938286 9.959117\nLi Fe P O\n4 4 4 20\ndirect\n0.989777 0.010223 0.750000 Li\n0.000000 0.500000 0.000000 Li\n0.010223 0.989777 0.250000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.618734 0.629428 0.815960 P\n0.629428 0.618734 0.315960 P\n0.381266 0.370572 0.184040 P\n0.370572 0.381266 0.684040 P\n0.310328 0.317639 0.836582 O\n0.689801 0.711918 0.896315 O\n0.162705 0.092023 0.041762 O\n0.309018 0.791161 0.852605 O\n0.802488 0.316764 0.853317 O\n0.837295 0.907977 0.958238 O\n0.689672 0.682361 0.163418 O\n0.310199 0.288082 0.103685 O\n0.791161 0.309018 0.352605 O\n0.316764 0.802488 0.353317 O\n0.690982 0.208839 0.147395 O\n0.197512 0.683236 0.146683 O\n0.317639 0.310328 0.336582 O\n0.711918 0.689801 0.396315 O\n0.092023 0.162705 0.541762 O\n0.208839 0.690982 0.647395 O\n0.683236 0.197512 0.646683 O\n0.907977 0.837295 0.458238 O\n0.288082 0.310199 0.603685 O\n0.682361 0.689672 0.663418 O\n",
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"elements": [
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],
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"density": 3.2740606106106114,
"density_atomic": 0.09077910354099429,
"volume": 352.5040317846865,
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"formula_full": "Li4 Fe4 P4 O20",
"formula_reduced": "LiFePO5",
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"spacegroup": 15
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{
"id": "mp-758357",
"created_at": "2022-09-04T14:39:09.530484Z",
"structure_string": "Li6 Ti6 P8 O32\n1.0\n3.227994 9.648961 0.000000\n-3.227994 9.648961 0.000000\n0.000000 0.246874 10.710732\nLi Ti P O\n6 6 8 32\ndirect\n0.791730 0.070591 0.471135 Li\n0.070591 0.791730 0.971135 Li\n0.929409 0.208270 0.028865 Li\n0.208270 0.929409 0.528865 Li\n0.409372 0.590628 0.250000 Li\n0.590628 0.409372 0.750000 Li\n0.365837 0.324991 0.248481 Ti\n0.324991 0.365837 0.748481 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.675009 0.634163 0.251519 Ti\n0.634163 0.675009 0.751519 Ti\n0.255979 0.583616 0.491723 P\n0.583616 0.255979 0.991723 P\n0.819098 0.783290 0.243585 P\n0.783290 0.819098 0.743585 P\n0.216710 0.180902 0.256415 P\n0.180902 0.216710 0.756415 P\n0.416384 0.744021 0.008277 P\n0.744021 0.416384 0.508277 P\n0.184422 0.780455 0.461573 O\n0.780455 0.184422 0.961573 O\n0.470462 0.375573 0.120079 O\n0.421295 0.407071 0.386662 O\n0.375573 0.470462 0.620079 O\n0.407071 0.421295 0.886662 O\n0.051573 0.655856 0.492610 O\n0.053717 0.637092 0.211900 O\n0.655856 0.051573 0.992610 O\n0.679308 0.013246 0.277473 O\n0.637092 0.053717 0.711900 O\n0.013246 0.679308 0.777473 O\n0.228721 0.277247 0.362492 O\n0.308738 0.199824 0.146650 O\n0.277247 0.228721 0.862492 O\n0.199824 0.308738 0.646650 O\n0.800176 0.691262 0.353350 O\n0.722753 0.771279 0.137508 O\n0.691262 0.800176 0.853350 O\n0.771279 0.722753 0.637508 O\n0.986754 0.320692 0.222527 O\n0.362908 0.946283 0.288100 O\n0.320692 0.986754 0.722527 O\n0.344144 0.948427 0.007390 O\n0.946283 0.362908 0.788100 O\n0.948427 0.344144 0.507390 O\n0.592929 0.578705 0.113338 O\n0.624427 0.529538 0.379921 O\n0.578705 0.592929 0.613338 O\n0.529538 0.624427 0.879921 O\n0.219545 0.815578 0.038427 O\n0.815578 0.219545 0.538427 O\n",
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"elements": [
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],
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"volume": 667.2098024468379,
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"formula_full": "Li6 Ti6 P8 O32",
"formula_reduced": "Li3Ti3(PO4)4",
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"energy": -408.98382508,
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"updated_at": "2021-11-28T01:34:31.098000Z",
"spacegroup": 15
},
{
"id": "mp-760013",
"created_at": "2022-09-04T14:39:09.533198Z",
"structure_string": "Li9 V6 O12 F6\n1.0\n4.359393 2.521825 0.000000\n-4.359393 2.521825 0.000000\n0.000000 0.047999 14.890490\nLi V O F\n9 6 12 6\ndirect\n0.673837 0.326163 0.000000 Li\n0.665483 0.334517 0.500000 Li\n0.330753 0.669247 0.500000 Li\n0.332862 0.667138 0.000000 Li\n0.004555 0.667547 0.141624 Li\n0.668127 0.671107 0.856909 Li\n0.989564 0.010436 0.000000 Li\n0.332453 0.995445 0.858376 Li\n0.328893 0.331873 0.143091 Li\n0.680613 0.004809 0.667318 V\n0.995191 0.319387 0.332682 V\n0.001917 0.668369 0.668201 V\n0.671506 0.678472 0.332899 V\n0.331631 0.998083 0.331799 V\n0.321528 0.328494 0.667101 V\n0.656758 0.001334 0.408233 O\n0.660987 0.331991 0.734858 O\n0.668009 0.339013 0.265142 O\n0.998666 0.343242 0.591767 O\n0.343798 0.674695 0.735511 O\n0.325305 0.656202 0.264489 O\n0.999072 0.657284 0.405861 O\n0.658500 0.658296 0.593941 O\n0.006255 0.001510 0.261909 O\n0.998490 0.993745 0.738091 O\n0.342716 0.000928 0.594139 O\n0.341704 0.341500 0.406059 O\n0.649088 0.984886 0.921940 F\n0.015114 0.350912 0.078060 F\n0.000332 0.691349 0.920592 F\n0.669148 0.647857 0.080472 F\n0.308651 0.999668 0.079408 F\n0.352143 0.330852 0.919528 F\n",
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"elements": [
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],
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"density": 3.4189618662208936,
"density_atomic": 0.10079383897557015,
"volume": 327.4009635449877,
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"formula_full": "Li9 V6 O12 F6",
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"spacegroup": 5
},
{
"id": "mp-1218541",
"created_at": "2022-09-04T14:39:09.649143Z",
"structure_string": "Sr3 Ca1 Sn16\n1.0\n-2.379727 7.063954 8.697994\n2.379727 -7.063954 8.697994\n2.379727 7.063954 -8.697994\nSr Ca Sn\n3 1 16\ndirect\n0.111894 0.611894 0.500000 Sr\n0.137614 0.387905 0.749709 Sr\n0.638196 0.387905 0.250291 Sr\n0.612108 0.612108 0.000000 Ca\n0.909995 0.409995 0.500000 Sn\n0.411540 0.411540 0.000000 Sn\n0.838727 0.590104 0.248623 Sn\n0.341482 0.590104 0.751377 Sn\n0.907086 0.802988 0.104098 Sn\n0.408794 0.804101 0.604693 Sn\n0.838350 0.194877 0.643473 Sn\n0.341760 0.195954 0.145806 Sn\n0.698889 0.802988 0.895902 Sn\n0.199408 0.804101 0.395307 Sn\n0.050148 0.195954 0.854194 Sn\n0.551405 0.194877 0.356527 Sn\n0.624738 0.001346 0.623392 Sn\n0.124806 0.999956 0.124850 Sn\n0.875106 0.999956 0.875150 Sn\n0.377955 0.001346 0.376608 Sn\n",
"nsites": 20,
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"elements": [
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],
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"volume": 584.8629300041644,
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"spacegroup": 44
},
{
"id": "mp-759589",
"created_at": "2022-09-04T14:39:09.553295Z",
"structure_string": "Li8 Ti4 Mn10 O24\n1.0\n9.073051 0.000000 0.000000\n0.000000 5.294156 0.000000\n0.000000 1.574474 9.941233\nLi Ti Mn O\n8 4 10 24\ndirect\n0.907359 0.007214 0.741687 Li\n0.910975 0.492213 0.259146 Li\n0.585479 0.752645 0.501782 Li\n0.589679 0.501741 0.259355 Li\n0.407359 0.992786 0.258313 Li\n0.410975 0.507787 0.740854 Li\n0.085479 0.247355 0.498218 Li\n0.089679 0.498259 0.740645 Li\n0.757257 0.241295 0.504838 Ti\n0.753276 0.758330 0.993399 Ti\n0.253276 0.241670 0.006601 Ti\n0.257257 0.758705 0.495162 Ti\n0.921778 0.250079 0.005188 Mn\n0.926403 0.750674 0.494694 Mn\n0.746991 0.989858 0.256678 Mn\n0.579953 0.245852 0.998410 Mn\n0.737504 0.517726 0.739576 Mn\n0.426403 0.249326 0.505306 Mn\n0.421778 0.749921 0.994812 Mn\n0.246991 0.010142 0.743322 Mn\n0.237504 0.482274 0.260424 Mn\n0.079953 0.754148 0.001590 Mn\n0.895202 0.142654 0.381105 O\n0.897445 0.854366 0.116767 O\n0.769484 0.887341 0.604663 O\n0.760392 0.102867 0.892977 O\n0.900073 0.635464 0.878337 O\n0.898036 0.363888 0.624655 O\n0.588187 0.143164 0.386543 O\n0.762445 0.614873 0.386653 O\n0.590228 0.857370 0.117019 O\n0.752584 0.387958 0.113581 O\n0.590359 0.625709 0.885822 O\n0.587955 0.379195 0.607799 O\n0.397445 0.145634 0.883233 O\n0.395202 0.857346 0.618895 O\n0.269484 0.112659 0.395337 O\n0.398036 0.636112 0.375345 O\n0.260392 0.897133 0.107023 O\n0.400073 0.364536 0.121663 O\n0.090228 0.142630 0.882981 O\n0.262445 0.385127 0.613347 O\n0.088187 0.856836 0.613457 O\n0.252584 0.612042 0.886419 O\n0.087955 0.620805 0.392201 O\n0.090359 0.374291 0.114178 O\n",
"nsites": 46,
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"formula_full": "Li8 Ti4 Mn10 O24",
"formula_reduced": "Li4Ti2Mn5O12",
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"energy": -370.47200682,
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"updated_at": "2021-11-28T01:34:33.204000Z",
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{
"id": "mp-9289",
"created_at": "2022-09-04T14:39:09.575882Z",
"structure_string": "Zr2 Sn2 Te2\n1.0\n4.109961 0.000000 0.000000\n0.000000 4.109961 0.000000\n0.000000 0.000000 8.807039\nZr Sn Te\n2 2 2\ndirect\n0.500000 0.000000 0.263928 Zr\n0.000000 0.500000 0.736072 Zr\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.000000 0.619150 Te\n0.000000 0.500000 0.380850 Te\n",
"nsites": 6,
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"elements": [
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],
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"density": 7.535139520070547,
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"volume": 148.7665601447329,
"volume_molar": 14.931552759543123,
"formula_full": "Zr2 Sn2 Te2",
"formula_reduced": "ZrSnTe",
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"spacegroup": 129
},
{
"id": "mp-761922",
"created_at": "2022-09-04T14:39:09.579157Z",
"structure_string": "Li2 Nb2 Te6 O24\n1.0\n7.440119 0.000000 0.000000\n0.325990 7.437250 0.000000\n0.298380 0.327768 7.433129\nLi Nb Te O\n2 2 6 24\ndirect\n0.776671 0.269110 0.272831 Li\n0.283627 0.792390 0.787377 Li\n0.995125 0.998272 0.999827 Nb\n0.499094 0.998720 0.495615 Nb\n0.999651 0.498736 0.994894 Te\n0.999077 0.994531 0.499924 Te\n0.499589 0.000559 0.999511 Te\n0.999128 0.499111 0.498713 Te\n0.498742 0.496600 0.998202 Te\n0.495312 0.499696 0.498622 Te\n0.249547 0.429210 0.059013 O\n0.056386 0.944395 0.253967 O\n0.052797 0.250201 0.428622 O\n0.425894 0.744572 0.050911 O\n0.439887 0.058083 0.242794 O\n0.246518 0.566416 0.435095 O\n0.061490 0.430050 0.746367 O\n0.560840 0.430431 0.247099 O\n0.242626 0.936399 0.563942 O\n0.742519 0.944628 0.062427 O\n0.441638 0.255224 0.554523 O\n0.936332 0.256573 0.057359 O\n0.060903 0.740114 0.934283 O\n0.553260 0.740995 0.440575 O\n0.253126 0.041897 0.934101 O\n0.754275 0.055419 0.434407 O\n0.432123 0.565271 0.748865 O\n0.930541 0.555259 0.247118 O\n0.747662 0.426106 0.548711 O\n0.548018 0.937061 0.754005 O\n0.566221 0.250999 0.934566 O\n0.931020 0.743792 0.563484 O\n0.938859 0.051038 0.743715 O\n0.746953 0.565073 0.934688 O\n",
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"formula_full": "Li2 Nb2 Te6 O24",
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{
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{
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}