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{
"id": "mp-753938",
"created_at": "2022-09-04T14:41:32.810285Z",
"structure_string": "Mn4 O2 F6\n1.0\n3.087653 0.000011 0.099588\n-0.000006 5.162237 0.000684\n-0.331914 0.001446 10.633994\nMn O F\n4 2 6\ndirect\n0.244526 0.500991 0.846210 Mn\n0.244489 0.998869 0.346335 Mn\n0.744230 0.050864 0.638894 Mn\n0.744158 0.449134 0.138878 Mn\n0.244187 0.240771 0.703767 O\n0.244112 0.259267 0.203839 O\n0.244291 0.843998 0.559591 F\n0.244240 0.656002 0.059546 F\n0.744264 0.310737 0.945324 F\n0.744448 0.750856 0.786613 F\n0.744231 0.189337 0.445375 F\n0.744427 0.749174 0.286625 F\n",
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{
"id": "mp-1094339",
"created_at": "2022-09-04T14:41:32.824225Z",
"structure_string": "Mg4 Ti8\n1.0\n4.706266 0.000000 0.000000\n0.000000 5.394693 0.000000\n0.000000 0.000000 8.765968\nMg Ti\n4 8\ndirect\n0.000000 0.918918 0.162806 Mg\n0.000000 0.918918 0.837194 Mg\n0.500000 0.081082 0.337194 Mg\n0.500000 0.081082 0.662806 Mg\n0.000000 0.436379 0.000000 Ti\n0.000000 0.416608 0.335111 Ti\n0.000000 0.858218 0.500000 Ti\n0.000000 0.416608 0.664889 Ti\n0.500000 0.141782 0.000000 Ti\n0.500000 0.583392 0.164889 Ti\n0.500000 0.563621 0.500000 Ti\n0.500000 0.583392 0.835111 Ti\n",
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"volume": 222.55793647587106,
"volume_molar": 11.168960172606948,
"formula_full": "Mg4 Ti8",
"formula_reduced": "MgTi2",
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"updated_at": "2021-11-28T01:35:28.174000Z",
"spacegroup": 59
},
{
"id": "mp-1207069",
"created_at": "2022-09-04T14:41:32.723157Z",
"structure_string": "Ba2 Pu1 Zn1 O6\n1.0\n0.000000 4.224288 4.224288\n4.224288 0.000000 4.224288\n4.224288 4.224288 0.000000\nBa Pu Zn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Pu\n0.000000 0.000000 0.000000 Zn\n0.745782 0.254218 0.254218 O\n0.254218 0.745782 0.745782 O\n0.254218 0.745782 0.254218 O\n0.745782 0.254218 0.745782 O\n0.254218 0.254218 0.745782 O\n0.745782 0.745782 0.254218 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Ba-O-Pu-Zn",
"density": 7.4904065688442705,
"density_atomic": 0.06632991577323583,
"volume": 150.76153623030845,
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"formula_full": "Ba2 Pu1 Zn1 O6",
"formula_reduced": "Ba2PuZnO6",
"formula_anonymous": "ABC2D6",
"energy": -78.16051009,
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"spacegroup": 225
},
{
"id": "mp-759713",
"created_at": "2022-09-04T14:41:32.784371Z",
"structure_string": "Li8 Ti15 O32\n1.0\n19.592888 -2.989215 0.000000\n19.592888 2.989215 0.000000\n19.136834 0.000000 5.157348\nLi Ti O\n8 15 32\ndirect\n0.437858 0.437858 0.437858 Li\n0.687198 0.687198 0.687198 Li\n0.749988 0.749988 0.749988 Li\n0.188039 0.188039 0.188039 Li\n0.843808 0.843808 0.843808 Li\n0.249524 0.249524 0.249524 Li\n0.499528 0.499528 0.499528 Li\n0.937978 0.937978 0.937978 Li\n0.719951 0.217876 0.217876 Ti\n0.343099 0.343099 0.343099 Ti\n0.217876 0.719951 0.217876 Ti\n0.217876 0.217876 0.719951 Ti\n0.094391 0.094391 0.094391 Ti\n0.966430 0.966430 0.476711 Ti\n0.966430 0.476711 0.966430 Ti\n0.721058 0.211002 0.721058 Ti\n0.211002 0.721058 0.721058 Ti\n0.476711 0.966430 0.966430 Ti\n0.721058 0.721058 0.211002 Ti\n0.467910 0.467910 0.971153 Ti\n0.971153 0.467910 0.467910 Ti\n0.593348 0.593348 0.593348 Ti\n0.467910 0.971153 0.467910 Ti\n0.515585 0.066169 0.515585 O\n0.066169 0.515585 0.515585 O\n0.403155 0.403155 0.403155 O\n0.035419 0.035419 0.035419 O\n0.922106 0.922106 0.372080 O\n0.664897 0.130096 0.664897 O\n0.922106 0.372080 0.922106 O\n0.263386 0.263386 0.819855 O\n0.515585 0.515585 0.066169 O\n0.557557 0.022584 0.022584 O\n0.153436 0.153436 0.153436 O\n0.819855 0.263386 0.263386 O\n0.784326 0.784326 0.784326 O\n0.372080 0.922106 0.922106 O\n0.130096 0.664897 0.664897 O\n0.424209 0.424209 0.867412 O\n0.664897 0.664897 0.130096 O\n0.022584 0.022584 0.557557 O\n0.263386 0.819855 0.263386 O\n0.022584 0.557557 0.022584 O\n0.903222 0.903222 0.903222 O\n0.867412 0.424209 0.424209 O\n0.534072 0.534072 0.534072 O\n0.283990 0.283990 0.283990 O\n0.614209 0.175035 0.175035 O\n0.175035 0.614209 0.175035 O\n0.424209 0.867412 0.424209 O\n0.175035 0.175035 0.614209 O\n0.764555 0.317231 0.764555 O\n0.764555 0.764555 0.317231 O\n0.317231 0.764555 0.764555 O\n0.652971 0.652971 0.652971 O\n",
"nsites": 55,
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"elements": [
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"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.5335708133667203,
"density_atomic": 0.0910438569930695,
"volume": 604.1044592847901,
"volume_molar": 6.614549250103082,
"formula_full": "Li8 Ti15 O32",
"formula_reduced": "Li8Ti15O32",
"formula_anonymous": "A8B15C32",
"energy": -471.01553819,
"energy_per_atom": -8.563918876181818,
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"updated_at": "2021-11-28T01:35:27.858000Z",
"spacegroup": 160
},
{
"id": "mp-1206523",
"created_at": "2022-09-04T14:41:31.383425Z",
"structure_string": "Rb2 Mn1 F4\n1.0\n-2.160975 2.160975 7.042146\n2.160975 -2.160975 7.042146\n2.160975 2.160975 -7.042146\nRb Mn F\n2 1 4\ndirect\n0.352681 0.352681 0.000000 Rb\n0.647319 0.647319 0.000000 Rb\n0.000000 0.000000 0.000000 Mn\n0.153080 0.153080 0.000000 F\n0.846920 0.846920 0.000000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n",
"nsites": 7,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "F-Mn-Rb",
"density": 3.8106635487175913,
"density_atomic": 0.0532149353268357,
"volume": 131.54201836396817,
"volume_molar": 11.316636434890302,
"formula_full": "Rb2 Mn1 F4",
"formula_reduced": "Rb2MnF4",
"formula_anonymous": "AB2C4",
"energy": -39.67069422,
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"updated_at": "2021-11-28T01:35:25.503000Z",
"spacegroup": 139
},
{
"id": "mp-850992",
"created_at": "2022-09-04T14:41:32.934093Z",
"structure_string": "Mn12 O7 F17\n1.0\n4.805353 0.000000 0.000000\n0.300300 5.793543 0.000000\n0.176929 0.320243 15.837947\nMn O F\n12 7 17\ndirect\n0.991348 0.148433 0.417566 Mn\n0.022121 0.839315 0.237455 Mn\n0.009948 0.158980 0.073780 Mn\n0.048940 0.195174 0.757164 Mn\n0.030940 0.823290 0.583470 Mn\n0.993021 0.855567 0.917266 Mn\n0.491744 0.348768 0.586496 Mn\n0.484607 0.336405 0.924260 Mn\n0.525270 0.335408 0.259670 Mn\n0.487657 0.650257 0.082808 Mn\n0.498496 0.658442 0.417455 Mn\n0.498730 0.638877 0.750654 Mn\n0.199446 0.125738 0.967691 O\n0.231523 0.890227 0.126900 O\n0.218804 0.883647 0.468211 O\n0.293189 0.592793 0.643609 O\n0.304446 0.407951 0.812152 O\n0.702350 0.385131 0.027938 O\n0.720883 0.386254 0.370712 O\n0.219858 0.116965 0.306755 F\n0.241486 0.102860 0.639653 F\n0.242934 0.894682 0.806329 F\n0.268474 0.397945 0.149862 F\n0.272826 0.618001 0.311878 F\n0.251154 0.383188 0.478675 F\n0.246969 0.615997 0.978013 F\n0.721471 0.617218 0.194659 F\n0.723357 0.615466 0.524986 F\n0.730428 0.621621 0.858406 F\n0.753219 0.369203 0.685276 F\n0.788283 0.128096 0.184141 F\n0.760572 0.114087 0.531858 F\n0.760557 0.895607 0.351949 F\n0.736548 0.879715 0.025490 F\n0.758084 0.117297 0.854165 F\n0.770314 0.851400 0.692652 F\n",
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"formula_full": "Mn12 O7 F17",
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"energy": -268.95337036,
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"spacegroup": 1
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{
"id": "mp-1245407",
"created_at": "2022-09-04T14:41:31.748999Z",
"structure_string": "Y6 Ge12 N22\n1.0\n10.369628 0.000000 0.000000\n0.000000 10.369628 0.000000\n0.000000 0.000000 5.165254\nY Ge N\n6 12 22\ndirect\n0.316655 0.816655 0.968066 Y\n0.683345 0.183345 0.968066 Y\n0.183345 0.316655 0.968066 Y\n0.816655 0.683345 0.968066 Y\n0.500000 0.500000 0.965310 Y\n0.000000 0.000000 0.965310 Y\n0.418780 0.294112 0.528151 Ge\n0.581220 0.705888 0.528151 Ge\n0.081220 0.794112 0.528151 Ge\n0.918780 0.205888 0.528151 Ge\n0.294112 0.581220 0.528151 Ge\n0.705888 0.418780 0.528151 Ge\n0.794112 0.918780 0.528151 Ge\n0.205888 0.081220 0.528151 Ge\n0.878843 0.378843 0.046483 Ge\n0.121157 0.621157 0.046483 Ge\n0.621157 0.878843 0.046483 Ge\n0.378843 0.121157 0.046483 Ge\n0.316557 0.422180 0.675190 N\n0.683443 0.577820 0.675190 N\n0.183443 0.922180 0.675190 N\n0.816557 0.077820 0.675190 N\n0.422180 0.683443 0.675190 N\n0.577820 0.316557 0.675190 N\n0.922180 0.816557 0.675190 N\n0.077820 0.183443 0.675190 N\n0.412911 0.288478 0.168906 N\n0.587089 0.711522 0.168906 N\n0.087089 0.788478 0.168906 N\n0.912911 0.211522 0.168906 N\n0.288478 0.587089 0.168906 N\n0.711522 0.412911 0.168906 N\n0.788478 0.912911 0.168906 N\n0.211522 0.087089 0.168906 N\n0.846864 0.346864 0.695736 N\n0.153136 0.653136 0.695736 N\n0.653136 0.846864 0.695736 N\n0.346864 0.153136 0.695736 N\n0.500000 0.000000 0.093674 N\n0.000000 0.500000 0.093674 N\n",
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"formula_full": "Y6 Ge12 N22",
"formula_reduced": "Y3Ge6N11",
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"energy": -305.37795042,
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"spacegroup": 100
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{
"id": "mp-1021415",
"created_at": "2022-09-04T14:41:33.094108Z",
"structure_string": "La2 Mg12 Sn2\n1.0\n5.253729 0.000000 0.000000\n0.000000 6.529946 0.000000\n0.000000 0.000000 11.951848\nLa Mg Sn\n2 12 2\ndirect\n0.500000 0.500000 0.170388 La\n0.500000 0.000000 0.670388 La\n0.500000 0.252140 0.418113 Mg\n0.500000 0.747860 0.418113 Mg\n0.000000 0.754307 0.077507 Mg\n0.000000 0.245693 0.077507 Mg\n0.000000 0.000000 0.334629 Mg\n0.000000 0.500000 0.338576 Mg\n0.500000 0.752140 0.918113 Mg\n0.500000 0.247860 0.918113 Mg\n0.000000 0.254307 0.577507 Mg\n0.000000 0.745693 0.577507 Mg\n0.000000 0.500000 0.834629 Mg\n0.000000 0.000000 0.838576 Mg\n0.500000 0.000000 0.165164 Sn\n0.500000 0.500000 0.665164 Sn\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "La-Mg-Sn",
"density": 3.2677710307597803,
"density_atomic": 0.039021832864771185,
"volume": 410.0268702253799,
"volume_molar": 15.432747049246817,
"formula_full": "La2 Mg12 Sn2",
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"spacegroup": 38
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{
"id": "mp-1044569",
"created_at": "2022-09-04T14:41:32.829819Z",
"structure_string": "Ba6 Y3 Sn6 F33\n1.0\n4.071530 -7.052096 0.000000\n4.071530 7.052096 0.000000\n0.000000 0.000000 14.611238\nBa Y Sn F\n6 3 6 33\ndirect\n0.844790 0.861702 0.671357 Ba\n0.452746 0.184119 0.828502 Ba\n0.016912 0.155210 0.004690 Ba\n0.815881 0.268627 0.495169 Ba\n0.731373 0.547254 0.161835 Ba\n0.138298 0.983088 0.338023 Ba\n0.521202 0.710916 0.894722 Y\n0.189714 0.478798 0.228056 Y\n0.289084 0.810286 0.561389 Y\n0.944706 0.644658 0.899790 Sn\n0.081180 0.435153 0.740741 Sn\n0.564847 0.646027 0.407408 Sn\n0.699953 0.055294 0.233124 Sn\n0.353973 0.918820 0.074074 Sn\n0.355342 0.300047 0.566457 Sn\n0.042234 0.787400 0.042338 F\n0.784377 0.325942 0.929520 F\n0.745166 0.957766 0.375671 F\n0.419156 0.088198 0.472265 F\n0.898464 0.938181 0.190621 F\n0.236069 0.273186 0.159992 F\n0.911802 0.330958 0.138931 F\n0.726814 0.962883 0.826659 F\n0.039717 0.101536 0.523954 F\n0.636964 0.916572 0.015456 F\n0.669042 0.580844 0.805598 F\n0.212600 0.254834 0.709005 F\n0.693067 0.622139 0.981892 F\n0.363665 0.162464 0.999838 F\n0.929072 0.306933 0.315225 F\n0.674058 0.458435 0.596187 F\n0.332599 0.836465 0.921010 F\n0.279607 0.363036 0.348789 F\n0.319190 0.714126 0.415270 F\n0.377861 0.070928 0.648559 F\n0.394936 0.680810 0.748604 F\n0.837536 0.201200 0.666505 F\n0.798800 0.636335 0.333172 F\n0.503867 0.667401 0.254344 F\n0.083428 0.720393 0.682123 F\n0.061819 0.960283 0.857287 F\n0.541565 0.215623 0.262853 F\n0.283464 0.412448 0.894655 F\n0.128983 0.716536 0.227989 F\n0.285874 0.605064 0.081937 F\n0.037117 0.763931 0.493326 F\n0.163535 0.496133 0.587677 F\n0.587552 0.871017 0.561322 F\n",
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