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{
"id": "mp-540611",
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"structure_string": "Rb4 Nd4 P16 O48\n1.0\n9.170618 0.000000 0.000000\n0.000000 10.646891 0.000000\n0.000000 7.500671 10.694775\nRb Nd P O\n4 4 16 48\ndirect\n0.070848 0.759399 0.041469 Rb\n0.570848 0.240601 0.458531 Rb\n0.929152 0.240601 0.958531 Rb\n0.429152 0.759399 0.541469 Rb\n0.726738 0.684602 0.815918 Nd\n0.226738 0.315398 0.684082 Nd\n0.273262 0.315398 0.184082 Nd\n0.773262 0.684602 0.315918 Nd\n0.972547 0.026158 0.724691 P\n0.472547 0.973842 0.775309 P\n0.027453 0.973842 0.275309 P\n0.527453 0.026158 0.224691 P\n0.172829 0.679860 0.359003 P\n0.672829 0.320140 0.140997 P\n0.827171 0.320140 0.640997 P\n0.327171 0.679860 0.859003 P\n0.405665 0.615322 0.239860 P\n0.905665 0.384678 0.260140 P\n0.594335 0.384678 0.760140 P\n0.094335 0.615322 0.739860 P\n0.602999 0.801441 0.021091 P\n0.102999 0.198559 0.478909 P\n0.397001 0.198559 0.978909 P\n0.897001 0.801441 0.521091 P\n0.293049 0.724712 0.251539 O\n0.793049 0.275288 0.248461 O\n0.706951 0.275288 0.748461 O\n0.206951 0.724712 0.751539 O\n0.916999 0.932247 0.214047 O\n0.416999 0.067753 0.285953 O\n0.083001 0.067753 0.785953 O\n0.583001 0.932247 0.714047 O\n0.321615 0.486448 0.252531 O\n0.821615 0.513552 0.247469 O\n0.678385 0.513552 0.747469 O\n0.178385 0.486448 0.752531 O\n0.034783 0.637943 0.323708 O\n0.534783 0.362057 0.176292 O\n0.965217 0.362057 0.676292 O\n0.465217 0.637943 0.823708 O\n0.035132 0.423395 0.176548 O\n0.535132 0.576605 0.323452 O\n0.964868 0.576605 0.823452 O\n0.464868 0.423395 0.676548 O\n0.905221 0.869823 0.804171 O\n0.405221 0.130177 0.695829 O\n0.094779 0.130177 0.195829 O\n0.594779 0.869823 0.304171 O\n0.655290 0.699455 0.984176 O\n0.155290 0.300545 0.515824 O\n0.344710 0.300545 0.015824 O\n0.844710 0.699455 0.484176 O\n0.342534 0.846612 0.835707 O\n0.842534 0.153388 0.664293 O\n0.657466 0.153388 0.164293 O\n0.157466 0.846612 0.335707 O\n0.449283 0.737260 0.095608 O\n0.949283 0.262740 0.404392 O\n0.550717 0.262740 0.904392 O\n0.050717 0.737260 0.595608 O\n0.739897 0.424212 0.014075 O\n0.239897 0.575788 0.485925 O\n0.260103 0.575788 0.985925 O\n0.760103 0.424212 0.514075 O\n0.794128 0.837902 0.590134 O\n0.294128 0.162098 0.909866 O\n0.205872 0.162098 0.409866 O\n0.705872 0.837902 0.090134 O\n0.041277 0.041711 0.603053 O\n0.541277 0.958289 0.896947 O\n0.958723 0.958289 0.396947 O\n0.458723 0.041711 0.103053 O\n",
"nsites": 72,
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"Nd",
"P",
"O"
],
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"density_atomic": 0.06895081961262385,
"volume": 1044.2225401308774,
"volume_molar": 8.733965446434572,
"formula_full": "Rb4 Nd4 P16 O48",
"formula_reduced": "RbNd(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -557.11046376,
"energy_per_atom": -7.73764533,
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"spacegroup": 14
},
{
"id": "mp-1034059",
"created_at": "2022-09-04T14:47:00.168864Z",
"structure_string": "Mg14 Ti1 Bi1 O16\n1.0\n8.735360 0.000000 0.000000\n0.000000 8.735360 0.000000\n0.000000 0.000000 4.417694\nMg Ti Bi O\n14 1 1 16\ndirect\n0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.000000 0.249634 0.500000 Mg\n0.000000 0.750367 0.500000 Mg\n0.500000 0.236438 0.500000 Mg\n0.500000 0.763562 0.500000 Mg\n0.249634 -0.000000 0.500000 Mg\n0.236438 0.500000 0.500000 Mg\n0.750367 0.000000 0.500000 Mg\n0.763562 0.500000 0.500000 Mg\n0.241782 0.241782 0.000000 Mg\n0.241782 0.758218 -0.000000 Mg\n0.758218 0.241782 0.000000 Mg\n0.758218 0.758218 -0.000000 Mg\n0.000000 0.000000 -0.000000 Ti\n0.500000 0.500000 -0.000000 Bi\n0.257372 0.000000 -0.000000 O\n0.231600 0.500000 -0.000000 O\n0.742628 0.000000 -0.000000 O\n0.768400 0.500000 0.000000 O\n0.251027 0.251027 0.500000 O\n0.251027 0.748973 0.500000 O\n0.748973 0.251027 0.500000 O\n0.748973 0.748973 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.257372 -0.000000 O\n0.000000 0.742628 0.000000 O\n0.500000 0.231600 -0.000000 O\n0.500000 0.768400 0.000000 O\n",
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"elements": [
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],
"chemical_system": "Bi-Mg-O-Ti",
"density": 4.2023842911523674,
"density_atomic": 0.0949276505976968,
"volume": 337.09883051478795,
"volume_molar": 6.343926898098239,
"formula_full": "Mg14 Ti1 Bi1 O16",
"formula_reduced": "Mg14TiBiO16",
"formula_anonymous": "ABC14D16",
"energy": -200.39327656,
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"updated_at": "2021-11-28T01:37:47.745000Z",
"spacegroup": 123
},
{
"id": "mp-972249",
"created_at": "2022-09-04T14:46:58.007104Z",
"structure_string": "Sr6 Bi2\n1.0\n3.892973 -6.742828 0.000000\n3.892973 6.742828 0.000000\n0.000000 0.000000 6.296381\nSr Bi\n6 2\ndirect\n0.171171 0.342341 0.250000 Sr\n0.657659 0.828829 0.250000 Sr\n0.171171 0.828829 0.250000 Sr\n0.828829 0.657659 0.750000 Sr\n0.342341 0.171171 0.750000 Sr\n0.828829 0.171171 0.750000 Sr\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n",
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"elements": [
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"Bi"
],
"chemical_system": "Bi-Sr",
"density": 4.740561093753485,
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"volume": 330.55556163281216,
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"formula_full": "Sr6 Bi2",
"formula_reduced": "Sr3Bi",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:37:47.746000Z",
"spacegroup": 194
},
{
"id": "mp-1237913",
"created_at": "2022-09-04T14:46:54.772925Z",
"structure_string": "Zn3 P2 O12\n1.0\n5.111397 0.000000 0.000000\n-0.029292 5.964136 0.000000\n-0.853455 -1.670298 7.409621\nZn P O\n3 2 12\ndirect\n0.000000 0.000000 0.000000 Zn\n0.153608 0.714344 0.378726 Zn\n0.846392 0.285656 0.621274 Zn\n0.698427 0.785802 0.630381 P\n0.301573 0.214198 0.369619 P\n0.794142 0.604898 0.742586 O\n0.205858 0.395102 0.257414 O\n0.393935 0.795333 0.607416 O\n0.606065 0.204667 0.392584 O\n0.817298 0.024767 0.742249 O\n0.182702 0.975233 0.257751 O\n0.793871 0.722743 0.443331 O\n0.206129 0.277257 0.556669 O\n0.717383 0.762672 0.026545 O\n0.282617 0.237328 0.973455 O\n0.335457 0.829872 0.911361 O\n0.664543 0.170128 0.088639 O\n",
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],
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"density": 3.3093288018476557,
"density_atomic": 0.07526027052032534,
"volume": 225.8827915773815,
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"formula_full": "Zn3 P2 O12",
"formula_reduced": "Zn3(PO6)2",
"formula_anonymous": "A2B3C12",
"energy": -97.69989501,
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},
{
"id": "mp-562546",
"created_at": "2022-09-04T14:46:41.353443Z",
"structure_string": "Na16 Co12 P16 O60\n1.0\n6.595142 0.000000 0.000000\n0.000000 10.641398 0.000000\n0.000000 0.000000 18.245162\nNa Co P O\n16 12 16 60\ndirect\n0.319211 0.476880 0.993464 Na\n0.819211 0.523120 0.006536 Na\n0.819211 0.976880 0.506536 Na\n0.319211 0.023120 0.493464 Na\n0.351646 0.247272 0.795487 Na\n0.851646 0.752728 0.204513 Na\n0.851646 0.747272 0.704513 Na\n0.351646 0.252728 0.295487 Na\n0.927824 0.763998 0.894285 Na\n0.427824 0.236002 0.105715 Na\n0.427824 0.263998 0.605715 Na\n0.927824 0.736002 0.394285 Na\n0.173837 0.040971 0.962057 Na\n0.673837 0.959029 0.037943 Na\n0.673837 0.540971 0.537943 Na\n0.173837 0.459029 0.462057 Na\n0.603029 0.002622 0.833745 Co\n0.103029 0.997378 0.166255 Co\n0.103029 0.502622 0.666255 Co\n0.603029 0.497378 0.333745 Co\n0.092310 0.995286 0.639274 Co\n0.592310 0.004714 0.360726 Co\n0.592310 0.495286 0.860726 Co\n0.092310 0.504714 0.139274 Co\n0.825424 0.242275 0.742591 Co\n0.325424 0.757725 0.257409 Co\n0.325424 0.742275 0.757409 Co\n0.825424 0.257725 0.242591 Co\n0.098181 0.001818 0.792475 P\n0.598181 0.998182 0.207525 P\n0.598181 0.501818 0.707525 P\n0.098181 0.498182 0.292475 P\n0.587801 0.986312 0.679256 P\n0.087801 0.013688 0.320744 P\n0.087801 0.486312 0.820744 P\n0.587801 0.513688 0.179256 P\n0.955280 0.236999 0.068389 P\n0.455280 0.763001 0.931611 P\n0.455280 0.736999 0.431611 P\n0.955280 0.263001 0.568389 P\n0.646688 0.227682 0.948682 P\n0.146688 0.772318 0.051318 P\n0.146688 0.727682 0.551318 P\n0.646688 0.272318 0.448682 P\n0.059264 0.112092 0.736274 O\n0.559264 0.887908 0.263726 O\n0.559264 0.612092 0.763726 O\n0.059264 0.387908 0.236274 O\n0.919565 0.976299 0.843807 O\n0.419565 0.023701 0.156193 O\n0.419565 0.476299 0.656193 O\n0.919565 0.523701 0.343807 O\n0.287964 0.035438 0.838252 O\n0.787964 0.964562 0.161748 O\n0.787964 0.535438 0.661748 O\n0.287964 0.464562 0.338252 O\n0.127387 0.885409 0.739857 O\n0.627387 0.114591 0.260143 O\n0.627387 0.385409 0.760143 O\n0.127387 0.614591 0.239857 O\n0.613523 0.102609 0.732043 O\n0.113523 0.897391 0.267957 O\n0.113523 0.602609 0.767957 O\n0.613523 0.397391 0.232043 O\n0.408018 0.012504 0.627197 O\n0.908018 0.987496 0.372803 O\n0.908018 0.512504 0.872803 O\n0.408018 0.487496 0.127197 O\n0.553821 0.873996 0.734202 O\n0.053821 0.126004 0.265798 O\n0.053821 0.373996 0.765798 O\n0.553821 0.626004 0.234202 O\n0.782108 0.957096 0.635010 O\n0.282108 0.042904 0.364990 O\n0.282108 0.457096 0.864990 O\n0.782108 0.542904 0.135010 O\n0.870305 0.197672 0.986811 O\n0.370305 0.802328 0.013189 O\n0.370305 0.697672 0.513189 O\n0.870305 0.302328 0.486811 O\n0.066541 0.363040 0.057610 O\n0.566541 0.636960 0.942390 O\n0.566541 0.863040 0.442390 O\n0.066541 0.136960 0.557610 O\n0.780663 0.243075 0.122478 O\n0.280663 0.756925 0.877522 O\n0.280663 0.743075 0.377522 O\n0.780663 0.256925 0.622478 O\n0.106144 0.130361 0.083870 O\n0.606144 0.869639 0.916130 O\n0.606144 0.630361 0.416130 O\n0.106144 0.369639 0.583870 O\n0.611089 0.369927 0.956312 O\n0.111089 0.630073 0.043688 O\n0.111089 0.869927 0.543688 O\n0.611089 0.130073 0.456312 O\n0.670675 0.188233 0.868481 O\n0.170675 0.811767 0.131519 O\n0.170675 0.688233 0.631519 O\n0.670675 0.311767 0.368481 O\n0.496003 0.147263 0.990705 O\n0.996003 0.852737 0.009295 O\n0.996003 0.647263 0.509295 O\n0.496003 0.352737 0.490705 O\n",
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"formula_full": "Na16 Co12 P16 O60",
"formula_reduced": "Na4Co3P4O15",
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},
{
"id": "mp-1175043",
"created_at": "2022-09-04T14:46:54.753931Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.971986 0.000000 0.000000\n-1.221451 7.504126 0.000000\n-0.397091 -1.980558 9.661470\nLi Mn Co O\n7 2 3 12\ndirect\n0.094622 0.172114 0.752321 Li\n0.595289 0.175920 0.244862 Li\n0.747698 0.502988 0.752782 Li\n0.244841 0.487397 0.237941 Li\n0.410359 0.830826 0.751550 Li\n0.910410 0.832384 0.252797 Li\n0.657418 0.332491 0.008435 Li\n0.005016 0.006932 0.000446 Mn\n0.829190 0.667561 0.497961 Mn\n0.506395 0.001999 0.502198 Co\n0.163747 0.329640 0.500677 Co\n0.328916 0.651218 0.995544 Co\n0.517998 0.071657 0.890689 O\n0.083903 0.088320 0.387466 O\n0.225819 0.440961 0.883577 O\n0.702618 0.423453 0.383666 O\n0.904734 0.754852 0.889030 O\n0.406143 0.763602 0.383739 O\n0.630973 0.240788 0.617315 O\n0.109284 0.229186 0.119279 O\n0.250986 0.574666 0.616257 O\n0.774750 0.596774 0.113717 O\n0.925664 0.912264 0.615541 O\n0.473227 0.912007 0.102209 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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},
{
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