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{
"id": "mp-757380",
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"structure_string": "Li14 V6 P16 O58\n1.0\n4.919920 8.541065 0.000000\n-4.919920 8.541065 0.000000\n0.000000 0.167245 13.900912\nLi V P O\n14 6 16 58\ndirect\n0.089003 0.678978 0.437377 Li\n0.347586 0.333976 0.611752 Li\n0.333976 0.347586 0.111752 Li\n0.678978 0.089003 0.937377 Li\n0.092181 0.233874 0.937702 Li\n0.763386 0.896295 0.559643 Li\n0.233874 0.092181 0.437702 Li\n0.896295 0.763386 0.059643 Li\n0.335900 0.898618 0.057288 Li\n0.329967 0.768296 0.563526 Li\n0.898618 0.335900 0.557288 Li\n0.768296 0.329967 0.063526 Li\n0.042454 0.941371 0.989680 Li\n0.941371 0.042454 0.489680 Li\n0.564254 0.000216 0.750731 V\n0.437541 0.997796 0.251656 V\n0.000216 0.564254 0.250731 V\n0.997796 0.437540 0.751656 V\n0.437050 0.562568 0.752421 V\n0.562568 0.437050 0.252421 V\n0.218228 0.694432 0.159560 P\n0.090168 0.684711 0.658356 P\n0.694432 0.218228 0.659560 P\n0.330993 0.330116 0.870928 P\n0.330116 0.330993 0.370928 P\n0.684711 0.090168 0.158356 P\n0.774304 0.913815 0.344192 P\n0.094861 0.224698 0.155783 P\n0.913815 0.774304 0.844192 P\n0.224698 0.094861 0.655783 P\n0.310247 0.914438 0.840977 P\n0.670188 0.667875 0.627561 P\n0.667875 0.670188 0.127561 P\n0.309715 0.773044 0.346859 P\n0.914438 0.310247 0.340977 P\n0.773044 0.309715 0.846859 P\n0.220987 0.778163 0.438164 O\n0.253555 0.666766 0.654703 O\n0.987788 0.789648 0.934603 O\n0.076572 0.665144 0.157026 O\n0.368923 0.533109 0.162490 O\n0.324443 0.477909 0.829586 O\n0.533109 0.368923 0.662490 O\n0.778163 0.220987 0.938164 O\n0.666766 0.253555 0.154703 O\n0.183435 0.487639 0.333185 O\n0.108609 0.519462 0.673069 O\n0.477909 0.324443 0.329586 O\n0.326513 0.319263 0.978984 O\n0.319263 0.326513 0.478984 O\n0.487639 0.183435 0.833185 O\n0.112970 0.370975 0.169933 O\n0.185312 0.321347 0.829562 O\n0.665144 0.076572 0.657026 O\n0.791588 0.003690 0.251032 O\n0.789648 0.987788 0.434603 O\n0.767222 0.994829 0.070015 O\n0.519462 0.108609 0.173069 O\n0.321347 0.185312 0.329562 O\n0.745312 0.917778 0.837862 O\n0.370975 0.112970 0.669933 O\n0.077905 0.259254 0.652809 O\n0.003690 0.791588 0.751032 O\n0.994829 0.767222 0.570015 O\n0.002012 0.222601 0.431338 O\n0.917778 0.745312 0.337862 O\n0.618250 0.915376 0.335624 O\n0.259254 0.077905 0.152809 O\n0.671837 0.814959 0.668261 O\n0.465302 0.918074 0.826880 O\n0.222601 0.002012 0.931338 O\n0.236225 0.999935 0.568171 O\n0.202528 0.010363 0.749644 O\n0.326641 0.920502 0.340843 O\n0.814959 0.671837 0.168261 O\n0.915376 0.618250 0.835624 O\n0.517956 0.816572 0.177279 O\n0.655903 0.697496 0.021293 O\n0.697496 0.655903 0.521293 O\n0.518920 0.670639 0.662008 O\n0.918074 0.465302 0.326880 O\n0.816572 0.517956 0.677279 O\n0.336214 0.750702 0.839195 O\n0.196294 0.786109 0.259000 O\n0.205601 0.804180 0.079597 O\n0.467103 0.624912 0.334290 O\n0.670639 0.518920 0.162008 O\n0.624912 0.467103 0.834290 O\n0.920502 0.326641 0.840843 O\n0.999935 0.236225 0.068171 O\n0.010363 0.202528 0.249644 O\n0.750702 0.336214 0.339195 O\n0.804180 0.205601 0.579597 O\n0.786109 0.196294 0.759000 O\n",
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"volume": 1168.270358065723,
"volume_molar": 7.484562278731261,
"formula_full": "Li14 V6 P16 O58",
"formula_reduced": "Li7V3P8O29",
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"updated_at": "2021-11-28T01:37:18.436000Z",
"spacegroup": 9
},
{
"id": "mp-1518901",
"created_at": "2022-09-04T14:46:07.592948Z",
"structure_string": "Sr1 Ca1 Sn4 O12\n1.0\n0.000000 -4.079428 -4.038720\n0.000000 -4.079428 4.038720\n-8.118188 0.000000 0.000000\nSr Ca Sn O\n1 1 4 12\ndirect\n0.024852 0.975148 0.500000 Sr\n0.474118 0.525882 0.000000 Ca\n0.511429 0.012508 0.244639 Sn\n0.511429 0.012508 0.755361 Sn\n0.987492 0.488571 0.755361 Sn\n0.987492 0.488571 0.244639 Sn\n0.208267 0.204794 0.262396 O\n0.795206 0.791733 0.262396 O\n0.795206 0.791733 0.737604 O\n0.208267 0.204794 0.737604 O\n0.273950 0.726050 0.276234 O\n0.691448 0.308552 0.192451 O\n0.691448 0.308552 0.807549 O\n0.273950 0.726050 0.723766 O\n0.482298 0.926155 0.000000 O\n0.551971 0.032768 0.500000 O\n0.073845 0.517702 0.000000 O\n0.967232 0.448029 0.500000 O\n",
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"elements": [
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"density": 4.932052798781075,
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"volume": 267.5051316042318,
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"formula_full": "Sr1 Ca1 Sn4 O12",
"formula_reduced": "SrCa(SnO3)4",
"formula_anonymous": "ABC4D12",
"energy": -113.5816695,
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},
{
"id": "mp-1221919",
"created_at": "2022-09-04T14:46:11.442991Z",
"structure_string": "Mn3 B8 Mo3\n1.0\n0.000000 0.000000 3.045717\n3.125460 0.000000 0.000000\n0.000000 13.188192 0.000000\nMn B Mo\n3 8 3\ndirect\n0.000000 0.000000 0.189762 Mn\n0.500000 0.500000 0.676491 Mn\n0.500000 0.500000 0.313253 Mn\n0.500000 0.000000 0.424804 B\n0.000000 0.500000 0.938876 B\n0.000000 0.500000 0.077993 B\n0.500000 0.000000 0.563931 B\n0.000000 0.000000 0.350682 B\n0.500000 0.500000 0.862566 B\n0.500000 0.500000 0.151114 B\n0.000000 0.000000 0.636946 B\n0.000000 0.000000 0.811959 Mo\n0.500000 0.000000 0.007520 Mo\n0.000000 0.500000 0.494105 Mo\n",
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"formula_full": "Mn3 B8 Mo3",
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"formula_anonymous": "A3B3C8",
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{
"id": "mp-1245669",
"created_at": "2022-09-04T14:46:11.956951Z",
"structure_string": "Na4 Cr4 N4\n1.0\n10.701675 0.000000 0.000000\n0.000000 3.164985 0.000000\n0.000000 0.000000 5.878283\nNa Cr N\n4 4 4\ndirect\n0.661223 0.250000 0.884094 Na\n0.161223 0.250000 0.615906 Na\n0.338777 0.750000 0.115906 Na\n0.838777 0.750000 0.384094 Na\n0.564509 0.250000 0.399674 Cr\n0.064509 0.250000 0.100326 Cr\n0.435491 0.750000 0.600326 Cr\n0.935491 0.750000 0.899674 Cr\n0.886618 0.250000 0.031368 N\n0.386618 0.250000 0.468632 N\n0.113382 0.750000 0.968632 N\n0.613382 0.750000 0.531368 N\n",
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],
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"formula_full": "Na4 Cr4 N4",
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},
{
"id": "mp-1078868",
"created_at": "2022-09-04T14:46:07.593569Z",
"structure_string": "Sr2 Mg1 Re1 O6\n1.0\n-2.810321 2.810321 4.018096\n2.810321 -2.810321 4.018096\n2.810321 2.810321 -4.018096\nSr Mg Re O\n2 1 1 6\ndirect\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Sr\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Re\n0.242444 0.242444 0.000000 O\n0.757556 0.757556 0.000000 O\n0.726156 0.790956 0.517113 O\n0.273844 0.209044 0.482887 O\n0.790956 0.273844 0.064800 O\n0.209044 0.726156 0.935200 O\n",
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{
"id": "mp-777301",
"created_at": "2022-09-04T14:45:57.333681Z",
"structure_string": "Li9 Mn12 B12 O36\n1.0\n5.274926 0.000000 0.000000\n-0.268062 10.370014 0.000000\n-2.528359 -0.386236 13.737509\nLi Mn B O\n9 12 12 36\ndirect\n0.782973 0.155576 0.381314 Li\n0.756689 0.670578 0.391018 Li\n0.892624 0.901628 0.944735 Li\n0.560316 0.398946 0.274854 Li\n0.130238 0.161459 0.048090 Li\n0.447840 0.169750 0.714656 Li\n0.079151 0.672299 0.058717 Li\n0.424235 0.658323 0.721624 Li\n0.224585 0.399483 0.614304 Li\n0.008984 0.387211 0.155813 Mn\n0.873021 0.130841 0.604876 Mn\n0.656486 0.633824 0.170094 Mn\n0.976069 0.625340 0.835131 Mn\n0.670405 0.384244 0.492771 Mn\n0.449802 0.885680 0.065279 Mn\n0.786790 0.875374 0.722673 Mn\n0.573279 0.131352 0.941833 Mn\n0.212678 0.132545 0.270018 Mn\n0.322264 0.634160 0.499572 Mn\n0.329840 0.380283 0.848139 Mn\n0.124393 0.882712 0.390398 Mn\n0.983546 0.886266 0.167189 B\n0.665153 0.133768 0.165812 B\n0.889063 0.617147 0.611760 B\n0.784393 0.369205 0.717188 B\n0.460520 0.372006 0.052248 B\n0.659897 0.880356 0.502973 B\n0.328193 0.134925 0.497124 B\n0.220690 0.621347 0.279370 B\n0.539882 0.627657 0.952171 B\n0.116021 0.365937 0.383158 B\n0.339139 0.866741 0.841684 B\n0.010226 0.131356 0.832790 B\n0.920533 0.167409 0.157145 O\n0.853881 0.355122 0.376017 O\n0.744309 0.837431 0.176854 O\n0.875339 0.323636 0.632445 O\n0.968698 0.422027 0.791699 O\n0.619014 0.421235 0.136702 O\n0.772475 0.854474 0.425799 O\n0.797519 0.947858 0.587356 O\n0.950091 0.104691 0.921385 O\n0.585811 0.141463 0.253337 O\n0.831997 0.101530 0.747667 O\n0.494175 0.094597 0.081788 O\n0.722446 0.586916 0.523311 O\n0.784714 0.664832 0.689741 O\n0.428480 0.669244 0.030181 O\n0.586180 0.163858 0.489421 O\n0.481198 0.598778 0.290325 O\n0.796083 0.642297 0.952756 O\n0.205112 0.348088 0.047797 O\n0.527451 0.363254 0.721746 O\n0.411372 0.837859 0.506904 O\n0.570259 0.342425 0.969356 O\n0.225502 0.327104 0.300904 O\n0.274496 0.412233 0.467565 O\n0.437316 0.837673 0.760927 O\n0.069429 0.872596 0.080373 O\n0.497461 0.925217 0.923390 O\n0.139310 0.946323 0.249652 O\n0.247794 0.145099 0.584618 O\n0.155402 0.098462 0.411872 O\n0.059430 0.592634 0.189325 O\n0.373634 0.571709 0.868558 O\n0.112137 0.668721 0.356269 O\n0.256600 0.184996 0.825901 O\n0.148935 0.595059 0.620098 O\n0.079440 0.835815 0.845062 O\n",
"nsites": 69,
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"elements": [
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],
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"volume": 751.4562555519011,
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"formula_full": "Li9 Mn12 B12 O36",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -555.6719001899999,
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{
"id": "mp-760156",
"created_at": "2022-09-04T14:46:07.599765Z",
"structure_string": "Li8 Mn8 O8 F16\n1.0\n5.380495 0.000000 0.000000\n0.259975 8.678964 0.000000\n1.202142 0.025850 10.117093\nLi Mn O F\n8 8 8 16\ndirect\n0.214326 0.612646 0.206728 Li\n0.780241 0.906085 0.295284 Li\n0.674911 0.397995 0.214917 Li\n0.289798 0.088616 0.286708 Li\n0.698799 0.909997 0.687091 Li\n0.322023 0.590057 0.816243 Li\n0.186620 0.092002 0.701179 Li\n0.820165 0.408816 0.802655 Li\n0.106006 0.359067 0.053836 Mn\n0.250689 0.910136 0.009734 Mn\n0.730559 0.083036 0.006324 Mn\n0.752783 0.715866 0.018915 Mn\n0.752793 0.208992 0.485576 Mn\n0.759456 0.594475 0.487668 Mn\n0.269531 0.417225 0.494172 Mn\n0.264714 0.775304 0.488337 Mn\n0.862003 0.903525 0.095565 O\n0.919472 0.537383 0.113780 O\n0.402408 0.077093 0.087751 O\n0.421267 0.756815 0.094329 O\n0.859616 0.217209 0.117140 O\n0.589368 0.743071 0.399953 O\n0.608920 0.422160 0.411686 O\n0.146677 0.592477 0.405475 O\n0.384806 0.427555 0.140001 F\n0.100249 0.920138 0.357845 F\n0.103962 0.258134 0.378033 F\n0.591322 0.077374 0.358612 F\n0.411385 0.588975 0.629659 F\n0.374802 0.917279 0.619000 F\n0.920291 0.424889 0.604522 F\n0.917786 0.754974 0.597190 F\n0.879675 0.082751 0.632494 F\n0.378172 0.250608 0.604666 F\n0.105569 0.747851 0.900378 F\n0.083638 0.064559 0.894684 F\n0.645937 0.587805 0.877269 F\n0.653391 0.241044 0.889130 F\n0.621113 0.926823 0.876859 F\n0.144758 0.409197 0.858610 F\n",
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"formula_full": "Li8 Mn8 O8 F16",
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{
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