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{
"id": "mp-21014",
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{
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"structure_string": "Na2 Mn8 As6 O24\n1.0\n6.646157 6.247467 0.000000\n-6.646157 6.247467 0.000000\n0.000000 2.978215 6.249716\nNa Mn As O\n2 8 6 24\ndirect\n0.512094 0.487906 0.250000 Na\n0.487906 0.512094 0.750000 Na\n0.235345 0.764655 0.250000 Mn\n0.764655 0.235345 0.750000 Mn\n0.562772 0.874017 0.365556 Mn\n0.437228 0.125983 0.634444 Mn\n0.125983 0.437228 0.134444 Mn\n0.874017 0.562772 0.865556 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.791854 0.208146 0.250000 As\n0.208146 0.791854 0.750000 As\n0.378112 0.157677 0.131840 As\n0.621888 0.842323 0.868160 As\n0.842323 0.621888 0.368160 As\n0.157677 0.378112 0.631840 As\n0.784792 0.024307 0.220449 O\n0.215208 0.975693 0.779551 O\n0.975693 0.215208 0.279551 O\n0.024307 0.784792 0.720449 O\n0.459998 0.093983 0.328449 O\n0.540002 0.906017 0.671551 O\n0.906017 0.540002 0.171551 O\n0.093983 0.459998 0.828449 O\n0.657043 0.659627 0.392760 O\n0.342957 0.340373 0.607240 O\n0.340373 0.342957 0.107240 O\n0.659627 0.657043 0.892760 O\n0.208213 0.023553 0.204774 O\n0.791787 0.976447 0.795226 O\n0.976447 0.791787 0.295226 O\n0.023553 0.208213 0.704774 O\n0.490957 0.831929 0.111773 O\n0.509043 0.168071 0.888227 O\n0.168071 0.509043 0.388227 O\n0.831929 0.490957 0.611773 O\n0.677011 0.241890 0.472965 O\n0.322989 0.758110 0.527035 O\n0.758110 0.322989 0.027035 O\n0.241890 0.677011 0.972965 O\n",
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"formula_full": "Na2 Mn8 As6 O24",
"formula_reduced": "NaMn4(AsO4)3",
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{
"id": "mp-21579",
"created_at": "2022-09-04T14:48:27.062805Z",
"structure_string": "V16 O24\n1.0\n-4.787055 4.787055 4.787055\n4.787055 -4.787055 4.787055\n4.787055 4.787055 -4.787055\nV O\n16 24\ndirect\n0.718014 0.468014 0.250000 V\n0.031986 0.750000 0.781986 V\n0.250000 0.218014 0.968014 V\n0.250000 0.718014 0.468014 V\n0.468014 0.250000 0.718014 V\n0.781986 0.031986 0.750000 V\n0.531986 0.750000 0.281986 V\n0.750000 0.781986 0.031986 V\n0.281986 0.531986 0.750000 V\n0.968014 0.250000 0.218014 V\n0.750000 0.281986 0.531986 V\n0.218014 0.968014 0.250000 V\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.228823 0.454650 0.463016 O\n0.734193 0.225827 0.271177 O\n0.725827 0.991633 0.954650 O\n0.536984 0.771177 0.545350 O\n0.463016 0.228823 0.454650 O\n0.771177 0.545350 0.536984 O\n0.991633 0.954650 0.725827 O\n0.225827 0.271177 0.734193 O\n0.765807 0.036984 0.491633 O\n0.045350 0.274173 0.008367 O\n0.036984 0.491633 0.765807 O\n0.491633 0.765807 0.036984 O\n0.271177 0.734193 0.225827 O\n0.728823 0.265807 0.774173 O\n0.265807 0.774173 0.728823 O\n0.234193 0.963016 0.508367 O\n0.774173 0.728823 0.265807 O\n0.274173 0.008367 0.045350 O\n0.545350 0.536984 0.771177 O\n0.454650 0.463016 0.228823 O\n0.963016 0.508367 0.234193 O\n0.954650 0.725827 0.991633 O\n0.508367 0.234193 0.963016 O\n0.008367 0.045350 0.274173 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.537545604148263,
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"volume_molar": 6.606267485716575,
"formula_full": "V16 O24",
"formula_reduced": "V2O3",
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"energy": -365.47546897000007,
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"spacegroup": 206
},
{
"id": "mp-1664329",
"created_at": "2022-09-04T14:48:27.064968Z",
"structure_string": "Li2 Mn2 P4 H3 O16\n1.0\n4.860304 -0.090374 -0.166796\n0.177824 8.216377 0.027263\n-1.592125 0.284274 7.212183\nLi Mn P H O\n2 2 4 3 16\ndirect\n0.390448 0.860467 0.849117 Li\n0.585335 0.133600 0.142849 Li\n0.497374 0.497260 0.001332 Mn\n0.991965 0.001232 0.497707 Mn\n0.113769 0.341642 0.266045 P\n0.373252 0.849575 0.250100 P\n0.619168 0.148725 0.752431 P\n0.873683 0.655302 0.738130 P\n0.428077 0.455501 0.503345 H\n0.674006 0.621209 0.425240 H\n0.956505 0.999666 0.982422 H\n0.970661 0.827593 0.687807 O\n0.127497 0.557617 0.852665 O\n0.157984 0.838155 0.374475 O\n0.229807 0.416659 0.459661 O\n0.363060 0.040827 0.659002 O\n0.246843 0.934103 0.057570 O\n0.344834 0.326796 0.155089 O\n0.543994 0.312757 0.811191 O\n0.488247 0.678179 0.232990 O\n0.649503 0.672318 0.854694 O\n0.745669 0.040879 0.939909 O\n0.620288 0.966399 0.343519 O\n0.734878 0.562643 0.555953 O\n0.834014 0.162030 0.630285 O\n0.865090 0.447455 0.157330 O\n0.004065 0.167683 0.300729 O\n",
"nsites": 27,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.942741881832655,
"density_atomic": 0.09443737594191515,
"volume": 285.90375082643845,
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"formula_full": "Li2 Mn2 P4 H3 O16",
"formula_reduced": "Li2Mn2P4H3O16",
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"energy": -194.73984442,
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"updated_at": "2021-11-28T01:39:22.283000Z",
"spacegroup": 1
},
{
"id": "mp-1202600",
"created_at": "2022-09-04T14:48:27.071145Z",
"structure_string": "Zn10 Ag8 Sn6 Se26 N12\n1.0\n0.000000 9.548517 9.548517\n9.548517 0.000000 9.548517\n9.548517 9.548517 0.000000\nZn Ag Sn Se N\n10 8 6 26 12\ndirect\n0.750000 0.750000 0.750000 Zn\n0.250000 0.250000 0.250000 Zn\n0.921785 0.921785 0.921785 Zn\n0.921785 0.921785 0.234646 Zn\n0.234646 0.921785 0.921785 Zn\n0.921785 0.234646 0.921785 Zn\n0.421785 0.421785 0.421785 Zn\n0.421785 0.734646 0.421785 Zn\n0.734646 0.421785 0.421785 Zn\n0.421785 0.421785 0.734646 Zn\n0.098096 0.098096 0.705713 Ag\n0.705713 0.098096 0.098096 Ag\n0.098096 0.098096 0.098096 Ag\n0.098096 0.705713 0.098096 Ag\n0.598096 0.205713 0.598096 Ag\n0.205713 0.598096 0.598096 Ag\n0.598096 0.598096 0.598096 Ag\n0.598096 0.598096 0.205713 Ag\n0.750000 0.250000 0.750000 Sn\n0.750000 0.250000 0.250000 Sn\n0.250000 0.250000 0.750000 Sn\n0.250000 0.750000 0.250000 Sn\n0.250000 0.750000 0.750000 Sn\n0.750000 0.750000 0.250000 Sn\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n0.927101 0.055960 0.712346 Se\n0.712346 0.055960 0.304593 Se\n0.304593 0.055960 0.927101 Se\n0.055960 0.927101 0.304593 Se\n0.055960 0.712346 0.927101 Se\n0.055960 0.304593 0.712346 Se\n0.304593 0.712346 0.055960 Se\n0.927101 0.304593 0.055960 Se\n0.712346 0.927101 0.055960 Se\n0.712346 0.304593 0.927101 Se\n0.304593 0.927101 0.712346 Se\n0.927101 0.712346 0.304593 Se\n0.427101 0.212346 0.555960 Se\n0.212346 0.804593 0.555960 Se\n0.804593 0.427101 0.555960 Se\n0.555960 0.804593 0.427101 Se\n0.555960 0.427101 0.212346 Se\n0.555960 0.212346 0.804593 Se\n0.804593 0.555960 0.212346 Se\n0.427101 0.555960 0.804593 Se\n0.212346 0.555960 0.427101 Se\n0.212346 0.427101 0.804593 Se\n0.804593 0.212346 0.427101 Se\n0.427101 0.804593 0.212346 Se\n0.865164 0.865164 0.634836 N\n0.634836 0.865164 0.634836 N\n0.634836 0.865164 0.865164 N\n0.865164 0.634836 0.865164 N\n0.865164 0.634836 0.634836 N\n0.634836 0.634836 0.865164 N\n0.365164 0.134836 0.365164 N\n0.134836 0.134836 0.365164 N\n0.134836 0.365164 0.365164 N\n0.365164 0.365164 0.134836 N\n0.365164 0.134836 0.134836 N\n0.134836 0.365164 0.134836 N\n",
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"formula_full": "Zn10 Ag8 Sn6 Se26 N12",
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"spacegroup": 219
},
{
"id": "mp-642320",
"created_at": "2022-09-04T14:48:27.073884Z",
"structure_string": "Bi32 P10 Pb3 O76\n1.0\n5.793780 9.903298 0.000000\n-5.793780 9.903298 0.000000\n0.000000 3.230745 16.228450\nBi P Pb O\n32 10 3 76\ndirect\n0.078587 0.706567 0.187312 Bi\n0.515086 0.234939 0.593221 Bi\n0.948861 0.290979 0.805716 Bi\n0.709021 0.051139 0.194284 Bi\n0.940585 0.616047 0.793549 Bi\n0.331368 0.349494 0.972713 Bi\n0.650506 0.668632 0.027287 Bi\n0.835858 0.922722 0.607239 Bi\n0.631113 0.274551 0.788837 Bi\n0.761971 0.818496 0.402364 Bi\n0.104700 0.495096 0.390088 Bi\n0.725449 0.368887 0.211163 Bi\n0.529703 0.576875 0.597012 Bi\n0.504904 0.895300 0.609912 Bi\n0.423125 0.470297 0.402988 Bi\n0.425978 0.696615 0.202847 Bi\n0.077278 0.164142 0.392761 Bi\n0.765061 0.484914 0.406779 Bi\n0.327648 0.996742 0.002613 Bi\n0.303385 0.574022 0.797153 Bi\n0.858654 0.604209 0.600848 Bi\n0.987788 0.012212 0.000000 Bi\n0.599236 0.931889 0.826609 Bi\n0.003258 0.672352 0.997387 Bi\n0.395791 0.141346 0.399152 Bi\n0.068111 0.400764 0.173391 Bi\n0.652509 0.347491 0.000000 Bi\n0.188700 0.897742 0.601778 Bi\n0.102258 0.811300 0.398222 Bi\n0.293433 0.921413 0.812688 Bi\n0.383953 0.059415 0.206451 Bi\n0.181504 0.238029 0.597636 Bi\n0.739219 0.695480 0.208525 P\n0.860837 0.250385 0.599936 P\n0.749615 0.139163 0.400064 P\n0.304520 0.260781 0.791475 P\n0.181754 0.577012 0.584880 P\n0.975175 0.346600 0.992687 P\n0.653400 0.024825 0.007313 P\n0.422988 0.818246 0.415120 P\n0.979049 0.919810 0.800440 P\n0.080190 0.020951 0.199560 P\n0.391900 0.380692 0.191473 Pb\n0.619308 0.608100 0.808527 Pb\n0.331937 0.668063 0.000000 Pb\n0.625242 0.030500 0.641465 O\n0.116015 0.505819 0.259074 O\n0.300770 0.926940 0.467943 O\n0.973288 0.031242 0.147004 O\n0.597084 0.542458 0.129889 O\n0.548104 0.745861 0.466601 O\n0.114890 0.875213 0.741211 O\n0.853773 0.006230 0.445155 O\n0.832275 0.748503 0.687941 O\n0.208897 0.005537 0.142618 O\n0.607555 0.779977 0.166002 O\n0.603360 0.938343 0.974527 O\n0.073060 0.699230 0.532057 O\n0.025182 0.142870 0.249494 O\n0.251541 0.027314 0.638001 O\n0.842618 0.607747 0.436547 O\n0.813114 0.393307 0.549222 O\n0.855292 0.623223 0.141015 O\n0.994463 0.791103 0.857382 O\n0.066768 0.797315 0.042077 O\n0.208981 0.565565 0.934636 O\n0.381536 0.714768 0.398128 O\n0.392253 0.157381 0.563453 O\n0.124787 0.885110 0.258789 O\n0.457052 0.891484 0.336078 O\n0.290898 0.639728 0.160498 O\n0.924991 0.429667 0.908059 O\n0.526730 0.477870 0.721025 O\n0.440677 0.409357 0.040071 O\n0.510167 0.116539 0.258408 O\n0.849445 0.371645 0.055583 O\n0.184172 0.232435 0.463045 O\n0.494181 0.883985 0.740926 O\n0.739552 0.109558 0.313667 O\n0.123103 0.550370 0.102940 O\n0.789532 0.252316 0.388729 O\n0.231449 0.611146 0.359089 O\n0.802773 0.941518 0.024846 O\n0.281147 0.264076 0.140909 O\n0.628355 0.150555 0.944417 O\n0.343237 0.349596 0.366626 O\n0.883461 0.489833 0.741592 O\n0.658248 0.260938 0.149873 O\n0.220023 0.392445 0.833998 O\n0.108516 0.542948 0.663922 O\n0.251497 0.167725 0.312059 O\n0.968758 0.026712 0.852996 O\n0.285232 0.618464 0.601872 O\n0.376777 0.144708 0.858985 O\n0.522130 0.473270 0.278975 O\n0.254139 0.451896 0.533399 O\n0.061657 0.396640 0.025473 O\n0.388854 0.768551 0.640911 O\n0.993770 0.146227 0.554845 O\n0.767565 0.815828 0.536955 O\n0.723783 0.582602 0.271797 O\n0.747684 0.210468 0.611271 O\n0.570333 0.075009 0.091941 O\n0.650404 0.656763 0.633374 O\n0.434435 0.791019 0.065364 O\n0.969500 0.374758 0.358535 O\n0.216623 0.227512 0.747295 O\n0.590643 0.559323 0.959929 O\n0.890442 0.260448 0.686333 O\n0.360272 0.709102 0.839502 O\n0.449630 0.876897 0.897060 O\n0.202685 0.933232 0.957923 O\n0.457542 0.402916 0.870111 O\n0.058482 0.197227 0.975154 O\n0.735924 0.718853 0.859091 O\n0.857130 0.974818 0.750506 O\n0.417398 0.276217 0.728203 O\n0.972686 0.748459 0.361999 O\n0.772488 0.783377 0.252705 O\n0.606693 0.186886 0.450778 O\n0.739062 0.341752 0.850127 O\n",
"nsites": 121,
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"elements": [
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"volume": 1862.296749771194,
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"formula_full": "Bi32 P10 Pb3 O76",
"formula_reduced": "Bi32P10Pb3O76",
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{
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