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{
"id": "mp-1173861",
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"structure_string": "Na3 Mg4 In1 Si8 O22 F2\n1.0\n5.351448 0.000000 0.000000\n2.320283 9.666311 0.000000\n1.160752 4.832218 9.180149\nNa Mg In Si O F\n3 4 1 8 22 2\ndirect\n0.500048 0.273901 0.452987 Na\n0.499943 0.722778 0.555332 Na\n0.073949 0.470841 0.998933 Na\n0.999976 0.002449 0.994203 Mg\n0.500472 0.089698 0.819448 Mg\n0.500391 0.913551 0.171774 Mg\n0.999655 0.183245 0.633304 Mg\n0.999730 0.817874 0.363891 In\n0.796132 0.881152 0.666541 Si\n0.796765 0.539374 0.338095 Si\n0.203691 0.121379 0.338918 Si\n0.204305 0.452094 0.665572 Si\n0.291687 0.802389 0.832034 Si\n0.292636 0.632940 0.166341 Si\n0.707971 0.200888 0.166289 Si\n0.708894 0.365632 0.832115 Si\n0.291478 0.655104 0.999349 O\n0.709318 0.345562 0.999368 O\n0.787042 0.888879 0.509217 O\n0.797293 0.392585 0.494043 O\n0.203864 0.113776 0.493953 O\n0.214301 0.602031 0.509450 O\n0.080758 0.776832 0.746633 O\n0.079435 0.525522 0.252818 O\n0.922411 0.221804 0.252048 O\n0.921047 0.475848 0.747427 O\n0.730510 0.046317 0.670400 O\n0.720566 0.714616 0.328861 O\n0.280037 0.956303 0.328782 O\n0.270415 0.282849 0.670519 O\n0.217988 0.968770 0.833881 O\n0.217149 0.802372 0.166497 O\n0.782460 0.031357 0.166840 O\n0.781849 0.197837 0.833499 O\n0.579421 0.772650 0.765767 O\n0.579584 0.539574 0.233299 O\n0.417528 0.229045 0.230587 O\n0.417716 0.460644 0.768577 O\n0.710813 0.899715 0.001149 F\n0.287773 0.100821 0.001259 F\n",
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"formula_full": "Na3 Mg4 In1 Si8 O22 F2",
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{
"id": "mp-43134",
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"structure_string": "Na4 Nd4 Ti4 Nb4 O24 F4\n1.0\n7.378429 0.000000 0.000000\n0.000000 7.378429 0.000000\n0.000000 0.000000 10.475477\nNa Nd Ti Nb O F\n4 4 4 4 24 4\ndirect\n0.500000 0.729606 0.000000 Na\n0.500000 0.270394 0.500000 Na\n0.729606 0.500000 0.750000 Na\n0.270394 0.500000 0.250000 Na\n0.000000 0.725994 0.000000 Nd\n0.274006 0.000000 0.250000 Nd\n0.725994 0.000000 0.750000 Nd\n0.000000 0.274006 0.500000 Nd\n0.764671 0.000000 0.250000 Ti\n0.000000 0.235329 0.000000 Ti\n0.235329 0.000000 0.750000 Ti\n0.000000 0.764671 0.500000 Ti\n0.500000 0.757483 0.500000 Nb\n0.242517 0.500000 0.750000 Nb\n0.500000 0.242517 0.000000 Nb\n0.757483 0.500000 0.250000 Nb\n0.556722 0.948101 0.367710 O\n0.751468 0.773190 0.571739 O\n0.958366 0.958366 0.375000 O\n0.041634 0.041634 0.875000 O\n0.051899 0.443278 0.882290 O\n0.041634 0.958366 0.625000 O\n0.226810 0.248532 0.678261 O\n0.226810 0.751468 0.821739 O\n0.248532 0.226810 0.071739 O\n0.443278 0.051899 0.867710 O\n0.437841 0.437841 0.875000 O\n0.443278 0.948101 0.632290 O\n0.562159 0.437841 0.125000 O\n0.562159 0.562159 0.375000 O\n0.556722 0.051899 0.132290 O\n0.773190 0.751468 0.178261 O\n0.751468 0.226810 0.928261 O\n0.773190 0.248532 0.321739 O\n0.948101 0.556722 0.382290 O\n0.958366 0.041634 0.125000 O\n0.948101 0.443278 0.117710 O\n0.051899 0.556722 0.617710 O\n0.248532 0.773190 0.428261 O\n0.437841 0.562159 0.625000 O\n0.741283 0.258717 0.625000 F\n0.258717 0.741283 0.125000 F\n0.258717 0.258717 0.375000 F\n0.741283 0.741283 0.875000 F\n",
"nsites": 44,
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],
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"volume": 570.2976904310498,
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"formula_full": "Na4 Nd4 Ti4 Nb4 O24 F4",
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},
{
"id": "mp-1203315",
"created_at": "2022-09-04T14:43:35.161891Z",
"structure_string": "As4 P4 H4 Br12 O4 F24\n1.0\n8.858379 0.000000 0.000000\n0.000000 9.096653 0.000000\n0.000000 0.000000 13.389916\nAs P H Br O F\n4 4 4 12 4 24\ndirect\n0.686300 0.750000 0.561522 As\n0.813700 0.750000 0.061522 As\n0.313700 0.250000 0.438478 As\n0.186300 0.250000 0.938478 As\n0.276897 0.750000 0.278872 P\n0.223103 0.750000 0.778872 P\n0.723103 0.250000 0.721128 P\n0.776897 0.250000 0.221128 P\n0.454270 0.750000 0.401136 H\n0.045730 0.750000 0.901136 H\n0.545730 0.250000 0.598864 H\n0.954270 0.250000 0.098864 H\n0.103267 0.750000 0.390912 Br\n0.396733 0.750000 0.890912 Br\n0.896733 0.250000 0.609088 Br\n0.603267 0.250000 0.109088 Br\n0.253507 0.941825 0.186535 Br\n0.246493 0.558175 0.686535 Br\n0.746493 0.441825 0.813465 Br\n0.753507 0.058175 0.313465 Br\n0.746493 0.058175 0.813465 Br\n0.753507 0.441825 0.313465 Br\n0.253507 0.558175 0.186535 Br\n0.246493 0.941825 0.686535 Br\n0.436560 0.750000 0.325943 O\n0.063440 0.750000 0.825943 O\n0.563440 0.250000 0.674057 O\n0.936560 0.250000 0.174057 O\n0.491640 0.750000 0.514147 F\n0.008360 0.750000 0.014147 F\n0.508360 0.250000 0.485853 F\n0.991640 0.250000 0.985853 F\n0.615893 0.750000 0.684335 F\n0.884107 0.750000 0.184335 F\n0.384107 0.250000 0.315665 F\n0.115893 0.250000 0.815665 F\n0.747240 0.750000 0.434520 F\n0.752760 0.750000 0.934520 F\n0.252760 0.250000 0.565480 F\n0.247240 0.250000 0.065480 F\n0.875489 0.750000 0.602502 F\n0.624511 0.750000 0.102502 F\n0.124511 0.250000 0.397498 F\n0.375489 0.250000 0.897498 F\n0.681945 0.555771 0.559244 F\n0.818055 0.944229 0.059244 F\n0.318055 0.055771 0.440756 F\n0.181945 0.444229 0.940756 F\n0.318055 0.444229 0.440756 F\n0.181945 0.055771 0.940756 F\n0.681945 0.944229 0.559244 F\n0.818055 0.555771 0.059244 F\n",
"nsites": 52,
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"elements": [
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],
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"formula_full": "As4 P4 H4 Br12 O4 F24",
"formula_reduced": "AsPHBr3OF6",
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"energy": -238.86116924,
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"updated_at": "2021-11-28T01:36:19.335000Z",
"spacegroup": 62
},
{
"id": "mp-1179389",
"created_at": "2022-09-04T14:43:34.493732Z",
"structure_string": "Te2 C8 S8 N16 Cl4 O4\n1.0\n13.829774 0.000000 0.000000\n0.000000 7.475895 0.000000\n0.000000 3.387549 9.694977\nTe C S N Cl O\n2 8 8 16 4 4\ndirect\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.297378 0.957406 0.574529 C\n0.797378 0.042594 0.925471 C\n0.702622 0.042594 0.425471 C\n0.202622 0.957406 0.074529 C\n0.442325 0.846676 0.835700 C\n0.942325 0.153324 0.664300 C\n0.557675 0.153324 0.164300 C\n0.057675 0.846676 0.335700 C\n0.296959 0.222016 0.542921 S\n0.796959 0.777984 0.957079 S\n0.703041 0.777984 0.457079 S\n0.203041 0.222016 0.042921 S\n0.448583 0.186458 0.671267 S\n0.948583 0.813542 0.828733 S\n0.551417 0.813542 0.328733 S\n0.051417 0.186458 0.171267 S\n0.361988 0.899570 0.503120 N\n0.861988 0.100430 0.996880 N\n0.638012 0.100430 0.496880 N\n0.138012 0.899570 0.003120 N\n0.227761 0.876101 0.660076 N\n0.727761 0.123899 0.839924 N\n0.772239 0.123899 0.339924 N\n0.272239 0.876101 0.160076 N\n0.444660 0.028512 0.819373 N\n0.944660 0.971488 0.680627 N\n0.555340 0.971488 0.180627 N\n0.055340 0.028512 0.319373 N\n0.445655 0.683269 0.850069 N\n0.945655 0.316731 0.649931 N\n0.554345 0.316731 0.149931 N\n0.054345 0.683269 0.350069 N\n0.223976 0.636609 0.704104 Cl\n0.723976 0.363391 0.795896 Cl\n0.776024 0.363391 0.295896 Cl\n0.276024 0.636609 0.204104 Cl\n0.276250 0.268015 0.131124 O\n0.776250 0.731985 0.368876 O\n0.723750 0.731985 0.868876 O\n0.223750 0.268015 0.631124 O\n",
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"formula_full": "Te2 C8 S8 N16 Cl4 O4",
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"spacegroup": 14
},
{
"id": "mp-558541",
"created_at": "2022-09-04T14:43:35.249682Z",
"structure_string": "H18 C6 Se2 S2 N4 Cl2\n1.0\n5.693720 0.000000 0.000000\n1.772237 8.112794 0.000000\n1.314418 2.847839 8.657813\nH C Se S N Cl\n18 6 2 2 4 2\ndirect\n0.548042 0.045748 0.837455 H\n0.285897 0.856553 0.067416 H\n0.630177 0.646763 0.000928 H\n0.180794 0.092307 0.515327 H\n0.198025 0.197090 0.306500 H\n0.801975 0.802910 0.693500 H\n0.714103 0.143447 0.932584 H\n0.157973 0.505295 0.867092 H\n0.141560 0.276023 0.932834 H\n0.451958 0.954252 0.162545 H\n0.819206 0.907693 0.484673 H\n0.813925 0.135276 0.739550 H\n0.842027 0.494705 0.132908 H\n0.369823 0.353237 0.999072 H\n0.186075 0.864724 0.260450 H\n0.858440 0.723977 0.067166 H\n0.983884 0.688745 0.566308 H\n0.016116 0.311255 0.433692 H\n0.175154 0.215055 0.420194 C\n0.259915 0.372409 0.903636 C\n0.824846 0.784945 0.579806 C\n0.657051 0.145881 0.822323 C\n0.740085 0.627591 0.096364 C\n0.342949 0.854119 0.177677 C\n0.447383 0.310282 0.440390 Se\n0.552617 0.689718 0.559610 Se\n0.533195 0.650233 0.256340 S\n0.466805 0.349767 0.743660 S\n0.705845 0.644607 0.376632 N\n0.294155 0.355393 0.623368 N\n0.655665 0.476963 0.700325 N\n0.344335 0.523037 0.299675 N\n0.720365 0.156068 0.204921 Cl\n0.279635 0.843932 0.795079 Cl\n",
"nsites": 34,
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"formula_full": "H18 C6 Se2 S2 N4 Cl2",
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"spacegroup": 2
},
{
"id": "mp-1210493",
"created_at": "2022-09-04T14:43:36.761407Z",
"structure_string": "Na1 Fe9 Si6 B3 H3 O31\n1.0\n5.400043 -8.237924 0.000000\n5.400043 8.237924 0.000000\n-7.167151 0.000000 6.756908\nNa Fe Si B H O\n1 9 6 3 3 31\ndirect\n0.462118 0.462118 0.462118 Na\n0.806879 0.577144 0.142613 Fe\n0.577144 0.142613 0.806879 Fe\n0.806879 0.142613 0.577144 Fe\n0.142613 0.806879 0.577144 Fe\n0.577144 0.806879 0.142613 Fe\n0.142613 0.577144 0.806879 Fe\n0.998544 0.813536 0.813536 Fe\n0.813536 0.813536 0.998544 Fe\n0.813536 0.998544 0.813536 Fe\n0.039882 0.413980 0.225033 Si\n0.413980 0.225033 0.039882 Si\n0.039882 0.225033 0.413980 Si\n0.225033 0.039882 0.413980 Si\n0.413980 0.039882 0.225033 Si\n0.225033 0.413980 0.039882 Si\n0.470109 0.796984 0.796984 B\n0.796984 0.796984 0.470109 B\n0.796984 0.470109 0.796984 B\n0.863117 0.495210 0.495210 H\n0.495210 0.495210 0.863117 H\n0.495210 0.863117 0.495210 H\n0.996593 0.618104 0.618104 O\n0.618104 0.618104 0.996593 O\n0.618104 0.996593 0.618104 O\n0.730203 0.404804 0.874774 O\n0.404804 0.874774 0.730203 O\n0.730203 0.874774 0.404804 O\n0.874774 0.730203 0.404804 O\n0.404804 0.730203 0.874774 O\n0.874774 0.404804 0.730203 O\n0.831030 0.205297 0.005622 O\n0.205297 0.005622 0.831030 O\n0.831030 0.005622 0.205297 O\n0.005622 0.831030 0.205297 O\n0.205297 0.831030 0.005622 O\n0.005622 0.205297 0.831030 O\n0.492122 0.220408 0.220408 O\n0.220408 0.220408 0.492122 O\n0.220408 0.492122 0.220408 O\n0.580597 0.304604 0.022909 O\n0.304604 0.022909 0.580597 O\n0.580597 0.022909 0.304604 O\n0.022909 0.580597 0.304604 O\n0.304604 0.580597 0.022909 O\n0.022909 0.304604 0.580597 O\n0.113857 0.385652 0.385652 O\n0.385652 0.385652 0.113857 O\n0.385652 0.113857 0.385652 O\n0.996929 0.996929 0.996929 O\n0.604478 0.786812 0.786812 O\n0.786812 0.786812 0.604478 O\n0.786812 0.604478 0.786812 O\n",
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"formula_full": "Na1 Fe9 Si6 B3 H3 O31",
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},
{
"id": "mp-1221023",
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"structure_string": "Na2 Gd2 Ti2 Nb2 O12 F2\n1.0\n-3.579299 3.778857 5.154634\n3.579299 -3.778857 5.154634\n3.579299 3.778857 -5.154634\nNa Gd Ti Nb O F\n2 2 2 2 12 2\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Gd\n0.000000 0.000000 0.000000 Gd\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.920160 0.170160 0.750000 O\n0.317342 0.567342 0.750000 O\n0.936355 0.585922 0.767003 O\n0.318919 0.169352 0.732997 O\n0.936355 0.169352 0.350433 O\n0.318919 0.585922 0.149567 O\n0.079840 0.829840 0.250000 O\n0.682658 0.432658 0.250000 O\n0.063645 0.414078 0.232997 O\n0.681081 0.830648 0.267003 O\n0.063645 0.830648 0.649567 O\n0.681081 0.414078 0.850433 O\n0.627775 0.877775 0.750000 F\n0.372225 0.122225 0.250000 F\n",
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{
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}